Peak 2 from n15no.peaks (10.32, 10.32, 129.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 Peak 3 from n15no.peaks (7.72, 7.72, 126.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H HIS 51 + H HIS 51 OK 100 100 - 100 Peak 4 from n15no.peaks (8.30, 8.30, 125.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H TYR 52 + H TYR 52 OK 100 100 - 100 Peak 5 from n15no.peaks (8.43, 8.43, 123.79 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 44 + H ARG 44 OK 100 100 - 100 H GLU 54 + H GLU 54 OK 75 75 - 100 Peak 6 from n15no.peaks (8.96, 8.96, 123.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 88 + H VAL 88 OK 100 100 - 100 Peak 7 from n15no.peaks (8.25, 8.25, 123.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 125 + H GLU 125 OK 100 100 - 100 Peak 8 from n15no.peaks (6.89, 6.89, 122.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 50 + H PHE 50 OK 100 100 - 100 Peak 9 from n15no.peaks (8.03, 8.03, 122.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 78 + H ARG 78 OK 100 100 - 100 Peak 10 from n15no.peaks (8.58, 8.58, 122.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 60 + H GLU 60 OK 100 100 - 100 Peak 12 from n15no.peaks (7.95, 7.95, 121.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 115 + H ALA 115 OK 100 100 - 100 Peak 13 from n15no.peaks (7.79, 7.79, 121.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 61 + H ALA 61 OK 100 100 - 100 Peak 14 from n15no.peaks (7.73, 7.73, 121.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 63 + H ALA 63 OK 100 100 - 100 Peak 15 from n15no.peaks (7.88, 7.88, 121.03 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 42 + H ALA 42 OK 100 100 - 100 Peak 16 from n15no.peaks (8.00, 8.00, 120.99 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 124 + H ARG 124 OK 100 100 - 100 Peak 18 from n15no.peaks (7.83, 7.83, 120.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 114 + H GLU 114 OK 100 100 - 100 Peak 19 from n15no.peaks (7.64, 7.64, 120.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 122 + H LEU 122 OK 100 100 - 100 Peak 20 from n15no.peaks (8.59, 8.59, 120.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 69 + H CYS 69 OK 100 100 - 100 Peak 21 from n15no.peaks (8.63, 8.63, 120.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 65 + H LEU 65 OK 100 100 - 100 Peak 22 from n15no.peaks (7.86, 7.86, 120.30 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 43 + H ALA 43 OK 100 100 - 100 Peak 23 from n15no.peaks (9.15, 9.15, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 92 + H PHE 92 OK 100 100 - 100 Peak 24 from n15no.peaks (8.39, 8.39, 120.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ASP 120 + H ASP 120 OK 100 100 - 100 Peak 25 from n15no.peaks (7.76, 7.76, 120.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 117 + H ALA 117 OK 100 100 - 100 Peak 26 from n15no.peaks (8.40, 8.40, 119.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 55 + H ALA 55 OK 100 100 - 100 Peak 27 from n15no.peaks (7.39, 7.39, 119.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 67 + H GLU 67 OK 100 100 - 100 Peak 28 from n15no.peaks (8.51, 8.51, 119.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ALA 116 + H ALA 116 OK 100 100 - 100 H LEU 68 + H LEU 68 OK 70 70 - 100 Peak 29 from n15no.peaks (7.80, 7.80, 119.44 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H ARG 123 + H ARG 123 OK 100 100 - 100 H LEU 118 + H LEU 118 OK 22 22 - 100 Peak 30 from n15no.peaks (7.90, 7.90, 119.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 119 + H VAL 119 OK 100 100 - 100 Peak 31 from n15no.peaks (8.68, 8.68, 119.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 66 + H ARG 66 OK 100 100 - 100 Peak 32 from n15no.peaks (6.93, 6.93, 119.17 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 96 + H LEU 96 OK 100 100 - 100 Peak 33 from n15no.peaks (9.83, 9.83, 119.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 76 + H GLU 76 OK 100 100 - 100 Peak 34 from n15no.peaks (7.92, 7.92, 119.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 91 + H GLN 91 OK 100 100 - 100 Peak 35 from n15no.peaks (8.24, 8.24, 119.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H MET 83 + H MET 83 OK 100 100 - 100 Peak 36 from n15no.peaks (8.58, 8.58, 118.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 105 + H GLN 105 OK 100 100 - 100 Peak 37 from n15no.peaks (8.31, 8.31, 118.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 71 + H GLN 71 OK 100 100 - 100 Peak 38 from n15no.peaks (8.05, 8.05, 118.79 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 84 + H LEU 84 OK 100 100 - 100 Peak 39 from n15no.peaks (7.19, 7.19, 118.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 86 + H LEU 86 OK 100 100 - 100 Peak 40 from n15no.peaks (7.96, 7.96, 118.73 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 70 + H ARG 70 OK 100 100 - 100 Peak 41 from n15no.peaks (7.85, 7.85, 118.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 82 + H GLN 82 OK 100 100 - 100 Peak 42 from n15no.peaks (8.08, 8.08, 118.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 102 + H ALA 102 OK 100 100 - 100 Peak 43 from n15no.peaks (7.65, 7.65, 118.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H PHE 47 + H PHE 47 OK 100 100 - 100 Peak 44 from n15no.peaks (7.46, 7.46, 118.05 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 107 + H GLN 107 OK 100 100 - 100 Peak 45 from n15no.peaks (7.54, 7.54, 118.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 46 + H ARG 46 OK 100 100 - 100 Peak 46 from n15no.peaks (8.49, 8.49, 118.12 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 59 + H GLN 59 OK 100 100 - 100 Peak 47 from n15no.peaks (7.97, 7.97, 117.89 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H VAL 104 + H VAL 104 OK 100 100 - 100 H GLU 41 + H GLU 41 OK 85 85 - 100 Peak 48 from n15no.peaks (8.11, 8.11, 117.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 45 + H LEU 45 OK 100 100 - 100 Peak 49 from n15no.peaks (7.87, 7.87, 117.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 85 + H GLU 85 OK 100 100 - 100 Peak 50 from n15no.peaks (9.55, 9.55, 117.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 99 + H GLU 99 OK 100 100 - 100 Peak 51 from n15no.peaks (8.93, 8.93, 117.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 113 + H GLU 113 OK 100 100 - 100 Peak 52 from n15no.peaks (7.36, 7.36, 117.12 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ARG 103 + H ARG 103 OK 100 100 - 100 H ILE 100 + H ILE 100 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 89 89 - 100 Peak 53 from n15no.peaks (8.71, 8.71, 116.92 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 81 + H GLU 81 OK 100 100 - 100 Peak 54 from n15no.peaks (8.12, 8.12, 116.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 62 + H LEU 62 OK 100 100 - 100 Peak 55 from n15no.peaks (7.75, 7.75, 116.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 90 + H GLU 90 OK 100 100 - 100 Peak 56 from n15no.peaks (8.02, 8.02, 116.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 108 + H ARG 108 OK 100 100 - 100 Peak 57 from n15no.peaks (7.95, 7.94, 115.44 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: * H GLY 128 + H GLY 128 OK 99 99 - 100 Peak 58 from n15no.peaks (8.54, 8.54, 115.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 79 + H SER 79 OK 100 100 - 100 Peak 59 from n15no.peaks (8.03, 8.03, 115.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H CYS 49 + H CYS 49 OK 100 100 - 100 Peak 60 from n15no.peaks (8.13, 8.13, 115.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 93 + H LEU 93 OK 100 100 - 100 Peak 61 from n15no.peaks (7.99, 7.99, 115.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 73 + H LEU 73 OK 100 100 - 100 Peak 62 from n15no.peaks (7.78, 7.78, 114.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H VAL 77 + H VAL 77 OK 100 100 - 100 Peak 63 from n15no.peaks (8.35, 8.35, 112.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 74 + H ARG 74 OK 100 100 - 100 Peak 64 from n15no.peaks (7.62, 7.62, 112.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 101 + HE21 GLN 101 OK 100 100 - 100 Peak 65 from n15no.peaks (6.71, 6.71, 112.45 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 101 + HE22 GLN 101 OK 100 100 - 100 Peak 66 from n15no.peaks (7.49, 7.49, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 107 + HE21 GLN 107 OK 100 100 - 100 Peak 67 from n15no.peaks (6.90, 6.90, 112.33 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 107 + HE22 GLN 107 OK 100 100 - 100 Peak 68 from n15no.peaks (8.37, 8.37, 112.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ARG 48 + H ARG 48 OK 100 100 - 100 Peak 69 from n15no.peaks (7.62, 7.62, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 59 + HE21 GLN 59 OK 100 100 - 100 Peak 70 from n15no.peaks (6.91, 6.91, 111.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 59 + HE22 GLN 59 OK 100 100 - 100 Peak 71 from n15no.peaks (7.86, 7.86, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 71 + HE21 GLN 71 OK 100 100 - 100 Peak 72 from n15no.peaks (6.72, 6.72, 111.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 71 + HE22 GLN 71 OK 100 100 - 100 Peak 73 from n15no.peaks (7.45, 7.45, 111.47 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H SER 111 + H SER 111 OK 100 100 - 100 Peak 74 from n15no.peaks (7.65, 7.65, 110.83 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 64 + HE21 GLN 64 OK 100 100 - 100 Peak 75 from n15no.peaks (6.87, 6.87, 110.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 64 + HE22 GLN 64 OK 100 100 - 100 Peak 76 from n15no.peaks (7.26, 7.26, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 105 + HE21 GLN 105 OK 100 100 - 100 Peak 77 from n15no.peaks (6.70, 6.70, 110.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 105 + HE22 GLN 105 OK 100 100 - 100 Peak 78 from n15no.peaks (7.72, 7.72, 110.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H THR 56 + H THR 56 OK 100 100 - 100 Peak 79 from n15no.peaks (8.49, 8.49, 109.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 127 + H GLY 127 OK 100 100 - 100 Peak 80 from n15no.peaks (8.58, 8.58, 109.53 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 39 + H GLY 39 OK 100 100 - 100 Peak 81 from n15no.peaks (7.62, 7.62, 108.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 57 + H GLY 57 OK 100 100 - 100 Peak 82 from n15no.peaks (8.92, 8.92, 107.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 110 + H GLY 110 OK 100 100 - 100 Peak 83 from n15no.peaks (7.97, 7.97, 105.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 121 + H GLY 121 OK 100 100 - 100 Peak 84 from n15no.peaks (7.78, 7.78, 104.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 94 + H GLY 94 OK 100 100 - 100 Peak 85 from n15no.peaks (9.09, 9.09, 119.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LYS 80 + H LYS 80 OK 100 100 - 100 Peak 87 from n15no.peaks (8.45, 8.45, 126.41 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLU 53 + H GLU 53 OK 100 100 - 100 Peak 89 from n15no.peaks (6.67, 6.67, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE21 GLN 91 + HE21 GLN 91 OK 100 100 - 100 Peak 90 from n15no.peaks (8.07, 8.07, 106.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLY 106 + H GLY 106 OK 100 100 - 100 Peak 93 from n15no.peaks (8.50, 8.50, 120.82 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLN 101 + H GLN 101 OK 100 100 - 100 H LEU 89 + H LEU 89 OK 81 81 - 100 Peak 94 from n15no.peaks (8.51, 8.51, 120.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 89 + H LEU 89 OK 100 100 - 100 H GLN 101 + H GLN 101 OK 81 81 - 100 Peak 95 from n15no.peaks (7.61, 7.61, 121.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H ALA 95 + H ALA 95 OK 100 100 - 100 Peak 96 from n15no.peaks (7.57, 7.57, 121.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H LEU 87 + H LEU 87 OK 100 100 - 100 Peak 97 from n15no.peaks (7.83, 7.83, 119.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 118 + H LEU 118 OK 100 100 - 100 H ARG 123 + H ARG 123 OK 22 22 - 100 Peak 98 from n15no.peaks (7.96, 7.96, 118.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 41 + H GLU 41 OK 100 100 - 100 H VAL 104 + H VAL 104 OK 85 85 - 100 Peak 99 from n15no.peaks (8.13, 8.13, 118.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * H GLN 64 + H GLN 64 OK 100 100 - 100 Peak 100 from n15no.peaks (6.44, 6.44, 114.91 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE22 GLN 91 + HE22 GLN 91 OK 100 100 - 100 Peak 102 from n15no.peaks (8.44, 8.44, 123.96 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H GLU 54 + H GLU 54 OK 100 100 - 100 H ARG 44 + H ARG 44 OK 75 75 - 100 Peak 103 from n15no.peaks (8.51, 8.51, 119.52 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * H LEU 68 + H LEU 68 OK 100 100 - 100 H ALA 116 + H ALA 116 OK 70 70 - 100 Peak 104 from n15no.peaks (7.34, 7.34, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H TRP 72 + H TRP 72 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 89 89 - 100 H ILE 100 + H ILE 100 OK 77 77 - 100 Peak 105 from n15no.peaks (7.36, 7.36, 117.18 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * H ILE 100 + H ILE 100 OK 100 100 - 100 H ARG 103 + H ARG 103 OK 98 98 - 100 H TRP 72 + H TRP 72 OK 77 77 - 100 Peak 106 from n15no.peaks (-0.64, 7.99, 115.01 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 73 OK 100 100 100 100 3.3-3.8 1789=86, 2.1/1928=72, 2.1/1936=59, 3.1/753=57...(23) Violated in 4 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 4 assignments used, quality = 0.97: HA ARG 66 + H GLU 67 OK 97 97 100 100 3.4-3.5 3.6=100 HA LEU 62 - H GLU 67 far 0 60 0 - 5.8-6.4 HA GLU 81 - H GLU 67 far 0 76 0 - 8.8-10.9 HA LYS 80 - H GLU 67 far 0 83 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 38 + H GLY 39 OK 97 97 100 100 2.9-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 0 out of 0 assignments used, quality = 0.00: Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 100 100 2.8-2.9 3.0=100 HA PRO 109 - H VAL 104 far 0 72 0 - 9.2-9.7 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 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 1 out of 1 assignment used, quality = 0.91: H ARG 44 + H ALA 43 OK 91 92 100 99 2.4-2.7 123=91, 716/2.9=60, 579/4.7=29, 160/129=29...(15) Violated in 0 structures by 0.00 A. Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 1 out of 2 assignments used, quality = 0.93: H LEU 45 + H ARG 44 OK 93 93 100 100 2.6-2.9 124=91, 4.6/710=40, 4.6/708=38, 125/127=34...(20) H LEU 62 - H GLU 54 far 0 81 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + H ARG 44 OK 99 99 100 99 2.4-2.7 121=91, 1654/3.5=56, 129/128=27, 4.7/579=25...(15) H ALA 42 - H ARG 44 far 7 97 8 - 3.8-4.2 HE21 GLN 71 - H ARG 44 far 0 100 0 - 7.1-10.4 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 = 0.98: H ARG 44 + H LEU 45 OK 98 98 100 100 2.6-2.9 122=78, 715/4.6=35, 160/130=33, 708/4.6=33...(20) 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 2.4-2.9 126=98, 665/685=49, 664/684=39, 667/687=37...(16) 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 1 assignment used, quality = 1.00: H LEU 45 + H ARG 46 OK 100 100 100 100 2.4-2.9 125=86, 685/665=45, 684/664=35, 687/667=34...(16) 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 3.9-4.5 4.6/126=61, 2.9/663=60, 3.6/1576=43, 3.5/1653=38...(18) 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 2 assignments used, quality = 0.89: HA GLU 41 + H ARG 44 OK 89 99 100 90 3.2-3.8 3.6/579=42, 130/124=40, 129/123=38, 52/647=28...(7) HA ALA 95 - H GLU 54 far 0 53 0 - 9.9-10.2 Violated in 0 structures by 0.00 A. Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.92 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.91: HA GLU 41 + H ALA 43 OK 91 92 100 99 4.2-4.8 160/121=75, 5.0/698=63, 5.3/740=48, 6.9=36...(8) Violated in 0 structures by 0.00 A. Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.87: HA GLU 41 + H LEU 45 OK 87 100 100 87 3.6-4.6 160/124=70, 5.4/680=25, 650/7.0=24, 129/7.9=18 Violated in 0 structures by 0.00 A. Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H PHE 47 OK 99 99 100 100 3.6-3.8 4.5=84, 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 1 assignment used, quality = 0.98: H ARG 48 + H PHE 47 OK 98 99 100 100 2.4-2.6 136=91, 743/675=39, 742/674=39, 322/131=32...(12) 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): 1 out of 5 assignments used, quality = 0.80: HA ALA 43 + H ARG 44 OK 80 80 100 100 3.5-3.6 3.6=100 HA ALA 42 - H ARG 44 far 2 80 3 - 4.2-4.8 HA LEU 68 - H ARG 44 far 0 72 0 - 6.0-7.4 HA LEU 96 - H GLU 54 far 0 95 0 - 6.6-7.3 HA3 GLY 39 - H ARG 44 far 0 78 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.95: H CYS 49 + H ARG 48 OK 95 96 100 100 2.4-2.6 138=96, 762/3.2=49, 4.3/747=36, 759/1958=25...(13) Violated in 0 structures by 0.00 A. Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: H PHE 47 + H ARG 48 OK 100 100 100 100 2.4-2.6 132=99, 675/743=42, 674/742=42, 676/745=34...(12) Violated in 0 structures by 0.00 A. Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.99: QD PHE 47 + H ARG 48 OK 99 99 100 100 2.4-2.8 322=80, 2.4/742=77, 2.4/743=76, 101/3.6=73...(12) Violated in 0 structures by 0.00 A. Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.98: H ARG 48 + H CYS 49 OK 98 100 100 98 2.4-2.6 135=77, 3.2/762=44, 747/4.3=31, 1958/759=22...(13) 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 1 assignment used, quality = 1.00: H PHE 50 + H CYS 49 OK 100 100 100 100 2.1-2.6 141=100, 773/760=31, 770/3.6=30, 4.7/761=30...(11) 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 1 assignment used, quality = 1.00: H HIS 51 + H PHE 50 OK 100 100 100 100 4.6-4.6 4.6=100 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 2.1-2.6 139=98, 760/773=31, 3.6/770=29, 761/4.7=29...(11) Violated in 0 structures by 0.00 A. Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 1 out of 3 assignments used, quality = 0.97: QD PHE 50 + H HIS 51 OK 97 97 100 100 2.9-3.3 75=92, 81/796=71, 2.5/781=57, 2.2/76=47...(11) HD2 HIS 51 - H HIS 51 far 0 100 0 - 5.2-5.3 QE PHE 92 - H HIS 51 far 0 92 0 - 8.5-9.4 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 3 assignments used, quality = 1.00: H PHE 50 + H HIS 51 OK 100 100 100 100 4.6-4.6 4.6=100 QD PHE 92 - H HIS 51 far 0 71 0 - 7.4-8.3 HE22 GLN 64 - H HIS 51 far 0 78 0 - 7.7-9.0 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 1 assignment used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 1 out of 1 assignment used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 100 100 3.3-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA CYS 49 + H CYS 49 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 0 out of 0 assignments used, quality = 0.00: Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 100 100 4.4-4.4 4.6=100 H THR 56 - H TYR 52 far 0 95 0 - 8.8-9.0 H ALA 63 - H TYR 52 far 0 100 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.41 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.92: QD TYR 52 + H TYR 52 OK 92 92 100 100 4.1-4.2 2.1/791=94, 4.6=90, 41/3.0=81, 61/4.6=49...(15) 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 1 assignment used, quality = 0.99: QD TYR 52 + H GLU 53 OK 99 99 100 100 2.5-3.3 61=98, 41/2073=83, 2088/2093=51, 244/1672=49...(12) Violated in 0 structures by 0.00 A. Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 1 out of 1 assignment used, quality = 0.95: HA HIS 51 + H TYR 52 OK 95 100 100 95 2.2-2.2 3.6=70, 3.0/790=39, 1718/1727=34, 3.0/2054=29...(8) 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 3 assignments used, quality = 1.00: HD2 HIS 51 + H TYR 52 OK 100 100 100 100 3.0-3.2 69/3.0=69, 4.0/790=67, 4.8/151=63, 4.0/2054=57...(10) QD PHE 50 + H TYR 52 OK 92 92 100 100 4.0-4.5 1722/1727=76, 142/4.6=57, ~72=53, ~2071=49...(14) QE PHE 92 - H TYR 52 far 0 97 0 - 6.0-7.2 Violated in 0 structures by 0.00 A. Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + H ALA 55 OK 100 100 100 100 2.5-2.7 154=96, 1707/2.9=66, 4.0/812=38, 813/3.6=37...(10) H HIS 51 - H ALA 55 far 0 100 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: H ALA 55 + H THR 56 OK 100 100 100 100 2.5-2.7 153=100, 2.9/1707=67, 812/4.0=39, 3.6/813=38...(10) Violated in 0 structures by 0.00 A. Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 2 out of 3 assignments used, quality = 0.97: HB THR 56 + H THR 56 OK 91 97 100 93 2.5-2.8 112/3.0=54, 2.1/818=44, 2119=44, ~704=20...(8) HA THR 56 + H THR 56 OK 65 65 100 100 2.9-2.9 3.0=100 HA ALA 55 - H THR 56 far 0 100 0 - 3.5-3.5 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 4 assignments used, quality = 0.94: HA ALA 55 + H ALA 55 OK 89 89 100 100 2.8-2.8 3.0=100 HA GLU 53 + H ALA 55 OK 50 60 100 84 3.4-3.5 3.0/810=33, 721/4.7=26, 3905=26, 5.5/808=21...(8) HB THR 56 - H ALA 55 far 0 63 0 - 4.7-5.2 HA THR 56 - H ALA 55 far 0 98 0 - 5.2-5.3 Violated in 0 structures by 0.00 A. Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.92: HA2 GLY 57 + H GLY 57 OK 92 92 100 100 2.4-2.4 2.9=100 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 2 assignments used, quality = 1.00: H GLU 54 + H GLY 57 OK 99 100 100 99 4.6-4.7 3.0/821=81, 3.2/822=67, 4.4/825=48, 5.7/826=40...(8) H GLU 53 + H GLY 57 OK 93 98 100 95 4.7-5.0 5.5/822=42, 6.0/821=40, 6.6/400=29, 2093/823=28...(9) Violated in 0 structures by 0.00 A. Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.69: HA GLU 41 + H ARG 44 OK 69 79 100 88 3.2-3.8 3.6/579=44, 130/124=36, 129/121=35, 52/54=25...(7) HA ALA 95 - H GLU 54 far 0 76 0 - 9.9-10.2 Violated in 1 structures by 0.00 A. Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 5.06 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.97: H LEU 62 + H GLN 59 OK 97 97 100 100 4.8-5.0 877/2.9=84, 173/162=67, 875/3.6=63, 2214/3.3=60...(14) H GLN 64 - H GLN 59 far 0 100 0 - 8.0-8.5 Violated in 0 structures by 0.00 A. Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.75 A increased from 4.23 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + H GLN 59 OK 98 98 100 100 4.2-4.6 172/4.6=66, 872/3.6=64, 173/161=56, 2213/837=50...(15) H ARG 123 - H GLN 59 far 0 99 0 - 9.3-10.4 Violated in 0 structures by 0.00 A. Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 1 out of 4 assignments used, quality = 0.98: HE21 GLN 59 + H GLN 59 OK 98 98 100 100 2.4-3.5 165=98, 1.7/164=77, 4.0/837=76, 3.5/835=67...(16) H GLY 57 - H GLN 59 far 0 97 0 - 5.9-6.2 HE21 GLN 64 - H GLN 59 far 0 71 0 - 8.2-8.9 H LEU 122 - H GLN 59 far 0 87 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 97 97 100 100 3.2-4.2 1.7/165=88, 4.0/837=78, 167=75, 3.5/835=69...(17) QD PHE 92 - H GLN 59 far 0 99 0 - 6.6-7.1 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 3 assignments used, quality = 1.00: H GLN 59 + HE21 GLN 59 OK 100 100 100 100 2.4-3.5 163=78, 837/4.0=68, 164/1.7=66, 835/3.5=59...(16) H ALA 116 - HE21 GLN 59 far 0 97 0 - 5.2-6.3 H GLY 127 - HE21 GLN 59 far 0 100 0 - 8.5-21.1 Violated in 0 structures by 0.00 A. Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 100 100 1.7-1.7 1.7=100 H LEU 122 - HE22 GLN 59 far 0 71 0 - 8.6-9.8 H GLY 57 - HE22 GLN 59 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 2 out of 3 assignments used, quality = 1.00: H GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.2-4.2 165/1.7=82, 164=82, 837/4.0=72, 835/3.5=63...(17) H ALA 116 + HE22 GLN 59 OK 29 97 30 100 4.4-5.3 2.9/856=75, ~850=52, ~1658=47, 978/857=40...(13) H GLY 127 - HE22 GLN 59 far 0 100 0 - 9.9-22.4 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 2 assignments used, quality = 0.85: HE22 GLN 59 + HE21 GLN 59 OK 85 85 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 59 far 0 92 0 - 7.2-8.5 Violated in 0 structures by 0.00 A. Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 0.92: HA2 GLY 57 + H GLN 59 OK 92 92 100 100 4.3-4.6 1.8/831=94, 3.7/832=70, 3.7/834=69, 2130=55...(7) Violated in 0 structures by 0.00 A. Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.95: H LEU 62 + H GLU 60 OK 95 95 100 100 4.0-4.4 175=93, 177/172=76, 877/3.6=60, 882/1671=52...(15) H GLN 64 - H GLU 60 far 0 78 0 - 6.3-6.7 Violated in 1 structures by 0.00 A. Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.98: H ALA 61 + H GLU 60 OK 98 99 100 99 2.7-2.9 174=87, 891/2250=37, 4.2/862=34, 177/175=30...(13) Violated in 0 structures by 0.00 A. Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + H ALA 61 OK 100 100 100 100 2.7-2.9 177=100, 882/2.9=55, 175/172=32, 875/872=22...(19) H GLN 64 - H ALA 61 far 0 100 0 - 4.8-5.1 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 1 assignment used, quality = 1.00: H GLU 60 + H ALA 61 OK 100 100 100 100 2.7-2.9 172=99, 2250/891=42, 862/4.2=37, 175/177=33...(13) Violated in 0 structures by 0.00 A. Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.38 A increased from 4.12 A): 1 out of 1 assignment used, quality = 0.98: H GLU 60 + H LEU 62 OK 98 98 100 100 4.0-4.4 171=92, 172/177=78, 3.6/877=64, 1671/882=58...(15) Violated in 2 structures by 0.00 A. Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 1 out of 4 assignments used, quality = 0.97: H ALA 63 + H LEU 62 OK 97 100 100 97 2.5-2.8 179=51, 899/883=43, 901/885=30, 905/889=23...(15) H THR 56 - H LEU 62 far 0 92 0 - 8.0-9.3 H HIS 51 - H LEU 62 far 0 99 0 - 8.7-9.9 H ALA 117 - H LEU 62 far 0 60 0 - 8.8-9.3 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 1 assignment used, quality = 0.99: H ALA 61 + H LEU 62 OK 99 100 100 99 2.7-2.9 173=84, 2.9/882=49, 172/175=28, 872/875=19...(19) Violated in 0 structures by 0.00 A. Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 0 out of 1 assignment used, quality = 0.00: H ALA 61 + H ALA 63 far 0 99 0 - 3.9-4.4 Violated in 20 structures by 0.88 A. Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 2 out of 3 assignments used, quality = 1.00: H LEU 62 + H ALA 63 OK 97 100 100 97 2.5-2.8 176=72, 883/899=34, 885/901=23, 889/905=18...(15) H GLN 64 + H ALA 63 OK 93 99 100 94 2.5-2.7 180=69, 911/900=43, 201/202=18, 907/895=18...(14) H LEU 93 - H ALA 63 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 1 out of 3 assignments used, quality = 0.94: H ALA 63 + H GLN 64 OK 94 99 100 95 2.5-2.7 900/911=54, 179=48, 202/201=28, 895/907=24...(15) H HIS 51 - H GLN 64 far 0 97 0 - 8.7-9.4 H THR 56 - H GLN 64 far 0 83 0 - 9.9-10.7 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 2 assignments used, quality = 0.82: H LEU 65 + H GLN 64 OK 82 83 100 99 2.3-2.4 201=75, 931/909=35, 2352/908=29, 2348/2347=28...(18) H ARG 66 - H GLN 64 far 0 65 0 - 3.8-4.3 Violated in 0 structures by 0.00 A. Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 100 100 1.7-1.7 1.7=100 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 1 assignment used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 100 100 1.7-1.7 1.7=100 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 2 assignments used, quality = 0.00: HB THR 56 + HE22 GLN 64 far 0 97 0 - 5.0-5.7 HA THR 56 + HE22 GLN 64 far 0 65 0 - 6.6-7.5 Violated in 20 structures by 0.90 A. Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.65 A increased from 4.38 A): 1 out of 2 assignments used, quality = 0.62: HA ALA 61 + HE21 GLN 64 OK 62 63 100 99 3.1-4.5 2349/3.5=65, 2329/912=60, 2330/4.6=48, 6.0/916=35...(11) HB THR 56 - HE21 GLN 64 far 0 100 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + H LEU 62 OK 96 96 100 100 3.5-4.5 2.2/132=75, 147/888=61, 1852/3.0=59, 144/882=55...(11) HE22 GLN 59 - H LEU 62 far 0 90 0 - 6.6-7.4 H LEU 96 - H LEU 62 far 0 100 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + H LEU 62 OK 99 99 100 100 3.3-4.3 132=97, 158/882=80, 2.2/186=76, 166/888=57...(13) HD2 HIS 51 - H LEU 62 far 0 83 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.1-4.2 2339/912=77, 908/3.5=74, 909/4.6=61, 1697/917=61...(13) H LEU 62 - HE21 GLN 64 far 0 97 0 - 5.7-6.6 HE1 HIS 51 - HE21 GLN 64 far 0 65 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 3 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 - 6.3-9.4 H ALA 42 - HE22 GLN 71 far 0 100 0 - 8.6-11.8 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 1 assignment used, quality = 0.00: HD2 PRO 75 + HE22 GLN 71 far 0 92 0 - 9.0-11.4 Violated in 20 structures by 6.02 A. Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 43 + HE21 GLN 71 far 0 57 0 - 5.1-8.6 HD2 PRO 75 + HE21 GLN 71 far 0 87 0 - 8.3-10.3 Violated in 20 structures by 2.19 A. Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 1 out of 3 assignments used, quality = 1.00: H TRP 72 + H GLN 71 OK 100 100 100 100 2.4-2.7 225=99, 2341/275=44, 2622/271=28, 2626/272=22...(14) QE PHE 47 - H GLN 71 far 0 87 0 - 7.4-8.2 HZ2 TRP 72 - H GLN 71 far 0 93 0 - 9.5-10.1 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 2 assignments used, quality = 0.94: H CYS 69 + H ARG 70 OK 94 96 100 98 2.5-2.9 198=84, 986/4.3=35, 984/4.3=35, 6.2/989=20...(13) H LEU 65 - H ARG 70 far 0 63 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 5.09 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.96: H GLU 67 + H ARG 70 OK 96 99 100 96 4.4-5.0 3.0/196=80, 199/194=35, 217/7.5=30, 956/7.4=26...(9) QE PHE 47 - H ARG 70 far 0 95 0 - 5.9-6.4 HH2 TRP 72 - H ARG 70 far 0 90 0 - 8.0-8.8 HZ2 TRP 72 - H ARG 70 far 0 89 0 - 8.9-9.4 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 1 assignment used, quality = 0.94: HA GLU 67 + H ARG 70 OK 94 97 100 96 3.6-4.2 220/222=53, 3.0/195=51, 2593/2599=40, 2596/2603=33...(7) Violated in 0 structures by 0.00 A. Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + H ARG 70 OK 99 99 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 1 out of 2 assignments used, quality = 0.94: H ARG 70 + H CYS 69 OK 94 95 100 99 2.5-2.9 194=90, 4.3/986=39, 4.3/984=39, 989/6.2=20...(13) H LEU 73 - H CYS 69 far 0 89 0 - 5.3-6.0 Violated in 0 structures by 0.00 A. Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 4.37 A increased from 3.89 A): 2 out of 4 assignments used, quality = 1.00: H GLU 67 + H CYS 69 OK 97 99 100 98 3.5-4.3 963/959=65, 195/194=43, 951/6.2=34, 956/5.2=30...(11) QE PHE 47 + H CYS 69 OK 91 95 98 99 3.7-4.4 91=84, 2.2/96=75, 2550/2552=48, 2549/986=30...(7) HH2 TRP 72 - H CYS 69 far 0 90 0 - 7.0-8.1 HZ2 TRP 72 - H CYS 69 far 0 89 0 - 8.4-9.2 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 1 assignment used, quality = 0.90: QD PHE 47 + H CYS 69 OK 90 90 100 100 2.7-3.6 96=87, 2.2/91=66, 301/4.3=48, 2511/2515=42...(9) 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 3 assignments used, quality = 0.99: H GLN 64 + H LEU 65 OK 99 100 100 100 2.3-2.4 181=83, 909/931=45, 908/2352=34, 2347/2348=34...(18) H LEU 62 - H LEU 65 far 0 93 0 - 4.6-4.9 H LEU 93 - H LEU 65 far 0 100 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 1 out of 2 assignments used, quality = 0.93: H ALA 63 + H LEU 65 OK 93 93 100 100 4.0-4.2 180/201=78, 3.6/203=65, 2.9/934=58, 895/2340=39...(13) H HIS 51 - H LEU 65 far 0 89 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.91: HA LEU 62 + H LEU 65 OK 91 92 100 99 3.1-3.4 2368/936=48, 3.6/202=44, 2293=37, 2369/937=34...(15) HA ARG 66 - H LEU 65 far 0 100 0 - 5.1-5.4 HA GLU 113 - H LEU 65 far 0 100 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 64 + H LEU 65 OK 99 99 100 100 3.5-3.5 3.6=100 HA ALA 63 - H LEU 65 far 2 97 3 - 4.1-4.5 HA PHE 50 - H LEU 65 far 0 60 0 - 7.7-8.6 HA TYR 52 - H LEU 65 far 0 97 0 - 8.0-8.7 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 2 assignments used, quality = 0.99: HA LEU 65 + H LEU 65 OK 99 99 100 100 2.8-2.9 3.0=100 HA LEU 89 - H LEU 65 far 0 97 0 - 8.8-9.9 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 2 assignments used, quality = 0.88: HA ALA 61 + H LEU 65 OK 88 90 98 100 4.1-4.8 3665=80, 2330/931=62, 2349/2352=60, 2329/2340=48...(12) HB THR 56 - H LEU 65 far 0 97 0 - 10.0-11.2 Violated in 3 structures by 0.02 A. Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.98: H GLN 64 + H ARG 66 OK 98 100 100 99 3.8-4.3 3.6/213=61, 181/4.5=55, 6.7/943=26, 2399/946=25...(16) H LEU 62 - H ARG 66 far 0 93 0 - 5.7-6.1 Violated in 2 structures by 0.00 A. Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + H ARG 66 OK 100 100 100 100 2.6-2.8 210=96, 952/941=46, 953/942=34, 954/943=22...(15) QE PHE 47 - H ARG 66 far 0 83 0 - 4.7-5.4 Violated in 0 structures by 0.00 A. Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.99: H ARG 66 + H GLU 67 OK 99 99 100 100 2.6-2.8 209=99, 941/952=47, 942/953=34, 943/954=22...(15) Violated in 0 structures by 0.00 A. Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 100 100 2.7-2.8 3.0=100 HA LEU 62 + H ARG 66 OK 27 92 33 90 3.5-3.9 2368/946=32, 203/4.5=29, 4.0/948=25, 5.4/213=22...(11) HA GLU 113 - H ARG 66 far 0 100 0 - 7.9-9.3 HD3 PRO 112 - H ARG 66 far 0 97 0 - 8.7-10.0 HA LYS 80 - H ARG 66 far 0 99 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 1 out of 3 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 - 7.9-9.3 HA GLN 59 - H ARG 66 far 0 73 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 63 + H ARG 66 OK 98 100 100 98 3.6-4.1 2319=79, 3.6/208=46, 2422/2441=29, 2421/2439=28...(10) HA GLN 64 - H ARG 66 far 2 90 3 - 4.0-4.9 HD2 PRO 112 - H ARG 66 far 0 60 0 - 9.0-10.3 Violated in 4 structures by 0.01 A. Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.94 A increased from 3.70 A): 1 out of 3 assignments used, quality = 0.90: HA GLN 64 + H GLU 67 OK 90 99 100 91 3.4-3.9 2454/950=43, 2466/951=34, 2453/2468=32, 6.7/209=20...(10) HA ALA 63 - H GLU 67 far 0 97 0 - 4.3-4.9 HA ARG 74 - H GLU 67 far 0 83 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.89: HA GLU 67 + H GLU 67 OK 89 89 100 100 2.8-2.9 3.0=100 HA GLU 60 - H GLU 67 far 0 63 0 - 8.8-9.1 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 2 assignments used, quality = 0.84: H LEU 68 + H GLU 67 OK 84 85 100 99 2.2-2.6 963=80, 4.0/951=46, 2477/950=29, 5.2/2468=23...(15) H LEU 89 - H GLU 67 far 0 73 0 - 9.4-10.8 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 1 assignment used, quality = 0.97: HA CYS 69 + H CYS 69 OK 97 97 100 100 2.8-2.9 3.0=100 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 2 assignments used, quality = 0.95: HA GLN 71 + H GLN 71 OK 95 95 100 100 2.7-2.9 3.0=100 HD2 PRO 75 - H GLN 71 far 0 99 0 - 5.6-6.3 Violated in 0 structures by 0.00 A. Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 1 out of 1 assignment used, quality = 0.86: HA GLU 67 + H GLN 71 OK 86 89 98 99 3.6-4.2 2481=79, 196/222=53, 2.5/2253=47, 5.4/2516=37...(9) 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 1 assignment used, quality = 0.99: HA ARG 70 + H GLN 71 OK 99 99 100 100 3.5-3.6 3.6=100 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 3 assignments used, quality = 0.92: H ARG 70 + H GLN 71 OK 92 95 100 97 2.7-2.9 3.3/276=50, 4.6=44, 196/220=26, 4.9/285=23...(16) H LEU 73 - H GLN 71 far 0 89 0 - 4.3-5.0 H GLU 41 - H GLN 71 far 0 96 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + H GLU 99 OK 100 100 100 100 2.4-2.5 224=100, 3453/1191=59, 243/4.1=52, 454/453=47...(17) H ARG 103 - H GLU 99 far 0 98 0 - 5.9-6.2 Violated in 0 structures by 0.00 A. Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: H GLU 99 + H ILE 100 OK 99 100 100 99 2.4-2.5 223=74, 1191/3453=49, 4.1/243=43, 453/454=37...(17) H GLU 99 - H ARG 103 far 0 99 0 - 5.9-6.2 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 2 assignments used, quality = 0.99: H GLN 71 + H TRP 72 OK 99 99 100 99 2.4-2.7 193=94, 275/2341=43, 271/2622=26, 2628/2626=21...(12) H TYR 52 - H ILE 100 far 0 73 0 - 9.0-10.2 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 7 assignments used, quality = 0.99: H LEU 73 + H TRP 72 OK 90 93 100 96 2.2-2.6 315=66, 4.2/229=28, 750/228=26, 289/291=23...(18) H VAL 104 + H ARG 103 OK 86 88 100 98 2.5-2.7 486=70, 3.6/239=36, 3569/3568=28, 4.3/3566=24...(17) H ARG 70 - H TRP 72 far 0 90 0 - 3.8-4.2 H VAL 104 - H ILE 100 far 0 83 0 - 5.8-6.1 H ARG 124 - H ILE 100 far 0 60 0 - 6.1-10.2 H GLU 41 - H TRP 72 far 0 92 0 - 7.9-8.4 H ARG 124 - H ARG 103 far 0 65 0 - 8.0-11.5 Violated in 0 structures by 0.00 A. Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 1 out of 1 assignment used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.65 A increased from 3.43 A): 1 out of 4 assignments used, quality = 1.00: HB3 TRP 72 + H TRP 72 OK 100 100 100 100 3.3-3.5 2640=82, 1.8/229=81, 750/315=44, 2633/1652=36...(17) QB TYR 52 - H ILE 100 far 0 75 0 - 6.8-8.0 HB2 ASP 37 - H TRP 72 far 0 71 0 - 8.7-13.4 QB TYR 52 - H ARG 103 far 0 80 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 1 out of 3 assignments used, quality = 0.98: HB2 TRP 72 + H TRP 72 OK 98 100 100 98 2.1-2.4 1.8/228=63, 3.9=62, 4.2/315=34, 2635/1652=25...(16) QD ARG 123 - H ILE 100 far 0 90 0 - 6.7-8.7 QD ARG 123 - H ARG 103 far 0 94 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 1 out of 5 assignments used, quality = 0.97: H ALA 102 + H ARG 103 OK 97 98 100 98 2.4-2.8 458=81, 2.9/242=52, 3.6/3522=27, 1211/3583=19...(16) H ALA 102 - H ILE 100 far 0 96 0 - 4.0-4.3 H GLY 106 - H ARG 103 far 0 99 0 - 5.0-5.3 H LEU 84 - H TRP 72 far 0 63 0 - 8.3-9.3 H GLY 106 - H ILE 100 far 0 97 0 - 9.4-9.8 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 5 assignments used, quality = 0.93: H GLN 101 + H ILE 100 OK 93 95 100 99 2.6-2.6 454=84, 1136/235=39, 3493/237=24, 1677/1674=23...(18) H GLN 101 - H ARG 103 far 0 92 0 - 4.0-4.2 H LEU 68 - H TRP 72 far 0 90 0 - 6.0-6.6 H GLY 127 - H ILE 100 far 0 83 0 - 7.2-19.0 H GLY 127 - H ARG 103 far 0 79 0 - 7.5-21.0 Violated in 0 structures by 0.00 A. Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 3.68 A increased from 2.95 A): 3 out of 17 assignments used, quality = 1.00: QG2 ILE 100 + H ILE 100 OK 98 98 100 100 3.8-3.8 2.1/235=86, 1674=82, 1617/3.0=65, 3.2/237=62...(24) QD1 ILE 100 + H ILE 100 OK 97 97 100 100 3.5-3.7 2.1/237=81, 3488=79, 2.1/233=73, 3.2/235=66...(24) QQG VAL 104 + H ARG 103 OK 81 81 100 100 3.3-3.6 2.9/486=67, 3583=42, 1211/458=42, 3.6/495=41...(22) QD1 LEU 122 - H ARG 103 far 0 75 0 - 4.0-4.6 QD2 LEU 122 - H ARG 103 far 0 73 0 - 4.0-4.7 QG2 ILE 100 - H ARG 103 far 0 96 0 - 4.1-4.4 QD2 LEU 122 - H ILE 100 far 0 76 0 - 4.2-4.5 HB3 LEU 96 - H ILE 100 far 0 60 0 - 4.3-4.5 QD1 LEU 122 - H ILE 100 far 0 78 0 - 4.7-5.8 QQG VAL 104 - H ILE 100 far 0 85 0 - 4.9-5.5 QD1 ILE 100 - H ARG 103 far 0 94 0 - 5.3-5.8 HB3 LEU 96 - H ARG 103 far 0 57 0 - 6.2-6.5 QG2 VAL 77 - H TRP 72 far 0 89 0 - 8.3-10.4 QD2 LEU 118 - H ARG 103 far 0 70 0 - 8.3-8.8 QG1 VAL 88 - H TRP 72 far 0 77 0 - 9.1-9.7 QG1 VAL 77 - H TRP 72 far 0 83 0 - 9.7-12.4 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 4 assignments used, quality = 1.00: HG13 ILE 100 + H ILE 100 OK 100 100 100 100 1.9-2.0 1.8/237=81, 3490=70, 2.9/235=65, 2.1/3488=56...(21) HG13 ILE 100 - H ARG 103 far 0 98 0 - 5.5-5.8 HG3 LYS 80 - H TRP 72 far 0 89 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 5.40 A increased from 4.55 A): 2 out of 3 assignments used, quality = 0.94: QD1 LEU 96 + H ILE 100 OK 92 92 100 100 4.4-5.4 1609/4.0=86, 3463/235=76, 2.1/284=74, 3358/454=73...(18) QD1 LEU 96 + H ARG 103 OK 29 89 33 100 5.0-5.9 725/486=78, 3591/3583=75, 3331/3522=70, 1212/458=65...(12) Violated in 0 structures by 0.00 A. Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 1 out of 10 assignments used, quality = 0.99: HB ILE 100 + H ILE 100 OK 99 100 100 99 2.6-2.8 3495=49, 2.9/237=42, 1136/454=40, 2.9/233=37...(23) HG2 ARG 103 - H ARG 103 far 0 87 0 - 3.8-4.6 HB3 ARG 74 - H TRP 72 far 0 71 0 - 5.0-6.9 HB ILE 100 - H ARG 103 far 0 99 0 - 5.0-5.2 HG2 ARG 103 - H ILE 100 far 0 90 0 - 5.5-6.7 HG LEU 84 - H TRP 72 far 0 90 0 - 5.6-8.5 HG LEU 87 - H TRP 72 far 0 87 0 - 6.3-7.6 HG2 ARG 123 - H ILE 100 far 0 100 0 - 6.7-10.2 HG2 ARG 123 - H ARG 103 far 0 98 0 - 8.7-12.3 HB3 ARG 124 - H ILE 100 far 0 87 0 - 8.9-13.4 Violated in 0 structures by 0.00 A. Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 1 out of 8 assignments used, quality = 1.00: HG12 ILE 100 + H ILE 100 OK 100 100 100 100 2.8-3.2 1.8/233=59, 3492=56, 2.9/235=54, 2.1/3488=44...(21) QB ALA 43 - H TRP 72 far 5 51 10 - 3.3-3.9 QG ARG 74 - H TRP 72 far 0 89 0 - 3.5-5.2 HB3 LEU 122 - H ILE 100 far 0 96 0 - 5.6-8.0 HB3 LEU 122 - H ARG 103 far 0 93 0 - 6.3-7.1 HG12 ILE 100 - H ARG 103 far 0 98 0 - 6.5-6.8 QG ARG 66 - H TRP 72 far 0 85 0 - 8.0-9.1 Violated in 1 structures by 0.00 A. Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 3 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 HA ILE 100 + H ARG 103 OK 88 98 100 90 3.0-3.3 3496=27, 3455/4.0=26, 737/486=22, 4005/3994=21...(13) HD2 PRO 75 - H TRP 72 far 0 78 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 1 out of 7 assignments used, quality = 0.92: HA ARG 103 + H ARG 103 OK 92 92 100 100 2.8-2.9 3.0=97, 3.0/3568=36, 3.0/3566=35, 3.6/486=34...(12) HA GLU 99 - H ILE 100 far 0 87 0 - 3.5-3.6 HA GLU 99 - H ARG 103 far 0 90 0 - 4.6-4.9 HA PRO 98 - H ILE 100 far 0 97 0 - 4.7-4.8 HA PRO 98 - H ARG 103 far 0 99 0 - 6.0-6.4 HA ARG 103 - H ILE 100 far 0 89 0 - 7.0-7.4 HA LEU 118 - H ARG 103 far 0 71 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.83 A increased from 3.41 A): 1 out of 9 assignments used, quality = 0.98: HD3 PRO 97 + H ILE 100 OK 98 99 100 100 3.6-3.7 2.3/3418=53, 3.0/246=52, 3378/235=50, 1614/4.0=44...(16) QD ARG 103 - H ARG 103 far 2 99 3 - 4.1-4.5 HD2 ARG 70 - H TRP 72 far 0 90 0 - 4.6-5.7 HA LEU 73 - H TRP 72 far 0 95 0 - 4.8-5.2 QD ARG 124 - H ILE 100 far 0 85 0 - 6.8-13.7 QD ARG 103 - H ILE 100 far 0 97 0 - 6.9-7.5 HD3 PRO 97 - H ARG 103 far 0 100 0 - 7.1-7.4 QD ARG 46 - H TRP 72 far 0 82 0 - 7.3-10.4 QD ARG 124 - H ARG 103 far 0 89 0 - 9.3-14.4 Violated in 0 structures by 0.00 A. Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 0 out of 18 assignments used, quality = 0.00: QB ARG 70 + H TRP 72 far 0 60 0 - 4.2-4.7 HB3 GLN 101 + H ILE 100 far 0 99 0 - 4.3-6.0 HB3 GLN 101 + H ARG 103 far 0 100 0 - 4.7-5.3 HB VAL 104 + H ARG 103 far 0 95 0 - 5.1-5.3 QB ARG 123 + H ILE 100 far 0 77 0 - 6.4-8.4 HG LEU 122 + H ARG 103 far 0 87 0 - 6.7-7.3 HG LEU 122 + H ILE 100 far 0 83 0 - 6.8-7.2 HB VAL 104 + H ILE 100 far 0 92 0 - 7.0-7.5 HB3 GLU 125 + H ARG 103 far 0 89 0 - 7.4-14.3 HB3 GLU 125 + H ILE 100 far 0 85 0 - 7.4-13.6 QB ARG 46 + H TRP 72 far 0 55 0 - 7.8-9.3 HB3 PRO 126 + H ILE 100 far 0 57 0 - 7.8-18.4 QB ARG 123 + H ARG 103 far 0 81 0 - 8.2-10.2 HB2 LEU 93 + H ARG 103 far 0 78 0 - 8.6-10.8 HB2 LEU 65 + H TRP 72 far 0 93 0 - 8.8-10.6 HG LEU 118 + H ARG 103 far 0 87 0 - 8.8-9.5 HB3 PRO 126 + H ARG 103 far 0 60 0 - 8.8-19.9 HB2 LEU 93 + H ILE 100 far 0 75 0 - 9.2-11.2 Violated in 20 structures by 1.07 A. Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.98: QB ALA 102 + H ARG 103 OK 98 100 100 98 2.7-2.9 1794=79, 2.9/230=46, 3558/3.0=35, 4.8/3522=18...(16) QB ALA 102 - H ILE 100 far 0 98 0 - 4.7-5.1 HB3 LEU 118 - H ARG 103 far 0 76 0 - 7.2-8.0 QB ALA 42 - H TRP 72 far 0 95 0 - 7.4-8.3 HB3 LEU 118 - H ILE 100 far 0 73 0 - 9.2-9.9 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 7 assignments used, quality = 0.92: QG GLU 99 + H ILE 100 OK 92 93 100 99 1.8-3.2 2.1/3453=62, 4.3=56, 4.1/224=40, 2230/237=37...(16) QG GLU 99 - H ARG 103 far 0 90 0 - 4.7-5.9 HG2 GLN 101 - H ILE 100 far 0 78 0 - 5.0-5.7 HG2 GLN 101 - H ARG 103 far 0 75 0 - 6.0-6.3 HG2 GLU 67 - H TRP 72 far 0 65 0 - 7.1-8.6 HB2 LEU 87 - H TRP 72 far 0 58 0 - 7.6-8.4 HB VAL 88 - H TRP 72 far 0 49 0 - 8.9-11.1 Violated in 0 structures by 0.00 A. Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 4.52 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 101 + H ARG 103 OK 97 97 100 100 4.1-4.3 3522=97, 3.6/230=78, 738/486=69, 4.8/242=59...(16) HA GLN 101 - H ILE 100 far 0 94 0 - 5.2-5.2 HD3 PRO 109 - H ARG 103 far 0 65 0 - 8.2-8.8 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): 2 out of 13 assignments used, quality = 0.99: HD2 PRO 97 + H ILE 100 OK 97 97 100 100 4.8-4.9 1.8/240=98, 2.3/3418=85, 3.0/246=81, 3375/237=74...(14) HA VAL 104 + H ARG 103 OK 62 65 95 100 5.2-5.3 3.0/486=93, 2.3/3583=79, 3.6/495=65, 5.8=63...(15) HD3 PRO 98 - H ILE 100 far 0 94 0 - 5.6-5.8 QA GLY 128 - H ARG 103 far 0 93 0 - 6.4-18.7 QA GLY 128 - H ILE 100 far 0 90 0 - 6.5-18.6 HA ARG 66 - H TRP 72 far 0 65 0 - 7.1-8.0 HD2 PRO 40 - H TRP 72 far 0 72 0 - 7.2-9.4 HA VAL 104 - H ILE 100 far 0 62 0 - 8.3-8.7 HD2 PRO 97 - H ARG 103 far 0 99 0 - 8.8-9.0 HD3 PRO 98 - H ARG 103 far 0 97 0 - 8.9-9.2 HA GLU 54 - H ILE 100 far 0 97 0 - 9.2-10.3 HD2 PRO 126 - H ILE 100 far 0 99 0 - 9.3-15.9 HD2 PRO 126 - H ARG 103 far 0 100 0 - 10.0-17.2 Violated in 0 structures by 0.00 A. Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 1 out of 4 assignments used, quality = 0.77: HB2 PRO 97 + H ILE 100 OK 77 77 100 100 3.2-3.4 3.0/240=66, 2.3/3418=63, 3416=45, 2.3/3419=44...(16) HB2 CYS 69 - H TRP 72 far 0 95 0 - 4.7-5.6 HD3 ARG 44 - H TRP 72 far 0 94 0 - 7.3-8.8 HB2 PRO 97 - H ARG 103 far 0 81 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.97: HA CYS 69 + H TRP 72 OK 97 100 100 97 3.2-3.7 2538=78, 2553/228=39, 2638/229=35, 123/6.0=26...(10) HD2 ARG 66 - H TRP 72 far 0 76 0 - 8.5-12.1 Violated in 0 structures by 0.00 A. Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 1 out of 4 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 HH2 TRP 72 - HE1 TRP 72 far 0 63 0 - 5.0-5.0 H TRP 72 - HE1 TRP 72 far 0 73 0 - 6.4-6.6 QE PHE 47 - HE1 TRP 72 far 0 100 0 - 7.9-8.7 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 2 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 - 9.5-10.2 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 1 assignment used, quality = 0.00: HA LEU 87 + HE1 TRP 72 far 0 85 0 - 8.8-9.6 Violated in 20 structures by 3.98 A. Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.98: QB PRO 40 + HE1 TRP 72 OK 92 95 100 97 3.7-4.2 1567/2.6=68, ~51=53, ~221=50, ~222=47...(8) HB3 TRP 72 + HE1 TRP 72 OK 74 93 80 99 4.9-5.0 5.2=72, 220/2.6=50, ~50=48, 124/5.3=37...(11) HA ARG 44 - HE1 TRP 72 far 2 90 3 - 4.9-6.0 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 3 assignments used, quality = 0.00: HG2 GLU 41 + HE1 TRP 72 far 0 85 0 - 6.2-9.3 HB2 LEU 87 + HE1 TRP 72 far 0 57 0 - 7.9-8.4 HG3 GLU 76 + HE1 TRP 72 far 0 95 0 - 8.6-12.9 Violated in 20 structures by 2.36 A. Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 1 out of 3 assignments used, quality = 0.78: HD3 ARG 44 + HE1 TRP 72 OK 78 78 100 100 3.3-4.7 186/2.8=57, 3.0/263=54, 3.9/261=51, 1836=51...(10) HB2 CYS 69 - HE1 TRP 72 far 0 92 0 - 6.7-8.9 HG2 MET 83 - HE1 TRP 72 far 0 98 0 - 8.4-9.7 Violated in 2 structures by 0.01 A. Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 86 - HE1 TRP 72 far 0 99 0 - 8.0-8.7 Violated in 4 structures by 0.03 A. Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 1 out of 4 assignments used, quality = 0.86: HB2 ARG 44 + HE1 TRP 72 OK 86 89 98 100 3.5-5.3 1.8/261=82, ~226=67, 2.9/263=65, 3.9/253=65...(10) HB3 LEU 68 - HE1 TRP 72 far 0 100 0 - 9.1-10.5 HB3 ARG 78 - HE1 TRP 72 far 0 98 0 - 9.8-11.0 Violated in 2 structures by 0.03 A. Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 0 out of 5 assignments used, quality = 0.00: QB ALA 43 - HE1 TRP 72 far 0 99 0 - 6.1-6.7 QG ARG 74 - HE1 TRP 72 far 0 60 0 - 6.3-9.2 QG ARG 48 - HE1 TRP 72 far 0 100 0 - 7.5-10.3 HG LEU 45 - HE1 TRP 72 far 0 100 0 - 7.7-11.5 Violated in 0 structures by 0.00 A. Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 5.05 A increased from 4.48 A): 0 out of 4 assignments used, quality = 0.00: QG2 VAL 77 - HE1 TRP 72 far 0 99 0 - 7.0-8.8 QG1 VAL 77 - HE1 TRP 72 far 0 98 0 - 7.9-11.0 QD2 LEU 86 - HE1 TRP 72 far 0 100 0 - 9.4-9.7 Violated in 2 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): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HE1 TRP 72 far 0 92 0 - 7.0-7.4 Violated in 4 structures by 0.05 A. Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 44 + HE1 TRP 72 OK 100 100 100 100 3.4-4.8 226/2.6=75, 1.8/256=69, 3.9/253=56, 2.9/263=56...(13) QD1 LEU 73 - HE1 TRP 72 far 17 98 18 - 4.9-6.1 ?HB3 LEU 73 - HE1 TRP 72 poor 8 41 88 22 3.5-5.2 1777/262=12, 755/7.5=6, 195/2.8=6 Violated in 1 structures by 0.01 A. Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HE1 TRP 72 OK 100 100 100 100 3.3-4.8 1791=95, 198/2.8=86, 3.1/260=69, 227/2.6=66...(13) Violated in 0 structures by 0.00 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 3.3-5.6 199/2.8=88, 3.0/253=80, 2.9/261=74, 2.9/256=74...(12) Violated in 1 structures by 0.01 A. Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 5.50 A increased from 4.94 A): 1 out of 8 assignments used, quality = 0.44: HG LEU 87 + HE1 TRP 72 OK 44 85 53 100 5.6-5.9 190/2.8=91, ~192=69, 203/5.0=65, 3132/262=52 QE MET 83 - HE1 TRP 72 far 0 90 0 - 6.2-7.3 HB3 GLU 41 - HE1 TRP 72 far 0 99 0 - 6.5-8.1 HB3 ARG 74 - HE1 TRP 72 far 0 99 0 - 8.4-9.6 QB ARG 48 - HE1 TRP 72 far 0 99 0 - 8.5-10.1 HB2 LEU 86 - HE1 TRP 72 far 0 71 0 - 8.5-9.3 HG LEU 84 - HE1 TRP 72 far 0 60 0 - 9.1-11.5 HG LEU 86 - HE1 TRP 72 far 0 90 0 - 9.5-10.3 Violated in 20 structures by 0.28 A. Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HE22 GLN 71 OK 99 99 100 100 2.1-3.6 3.5=100 HA ARG 44 - HE22 GLN 71 far 0 83 0 - 8.0-11.0 QB PRO 40 - HE22 GLN 71 far 0 76 0 - 8.4-10.5 HG2 GLN 64 - HE22 GLN 71 far 0 95 0 - 9.4-10.6 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 4 assignments used, quality = 0.99: HG2 GLN 71 + HE21 GLN 71 OK 99 99 100 100 2.1-3.4 3.5=100 HA ARG 44 - HE21 GLN 71 far 0 83 0 - 7.6-10.7 QB PRO 40 - HE21 GLN 71 far 0 76 0 - 7.9-10.2 HG2 GLN 64 - HE21 GLN 71 far 0 95 0 - 9.2-10.1 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 1 assignment used, quality = 0.71: HG3 GLN 71 + HE22 GLN 71 OK 71 71 100 100 3.0-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE22 GLN 71 OK 100 100 100 100 1.9-3.7 270/1.7=81, 2467=62, ~2473=52, 1.8/2471=49...(9) HB2 PRO 38 - HE22 GLN 71 far 0 96 0 - 7.5-12.9 HB2 GLN 64 - HE22 GLN 71 far 0 63 0 - 8.2-10.0 Violated in 1 structures by 0.00 A. Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.85: HG3 GLN 71 + HE21 GLN 71 OK 85 85 100 100 3.1-3.8 3.5=100 Violated in 1 structures by 0.01 A. Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 67 + HE21 GLN 71 OK 100 100 100 100 2.2-3.0 2469=70, 268/1.7=69, 1.8/2473=67, 2452/3.5=41...(9) HB2 GLN 64 - HE21 GLN 71 far 0 63 0 - 7.8-9.6 HB2 PRO 38 - HE21 GLN 71 far 0 96 0 - 8.8-14.0 Violated in 0 structures by 0.00 A. Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.96: HG2 GLN 71 + H GLN 71 OK 96 99 98 99 2.0-3.0 2624=78, 2.5/275=66, 1.8/272=59, 2622/193=27...(12) QB PRO 40 - H GLN 71 far 0 76 0 - 6.5-7.5 HA ARG 44 - H GLN 71 far 0 83 0 - 7.0-7.7 Violated in 1 structures by 0.03 A. Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.83 A increased from 3.60 A): 1 out of 1 assignment used, quality = 0.94: HG3 GLN 71 + H GLN 71 OK 94 95 100 100 3.0-3.9 1.8/271=85, 2.5/275=79, 2628=79, 1348/3.0=36...(8) Violated in 1 structures by 0.01 A. Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: HD3 ARG 70 + H GLN 71 OK 92 97 95 100 3.3-4.4 3.3/276=78, 1.8/274=78, 3.0/285=62, 2597/222=40...(11) HD3 PRO 75 - H GLN 71 far 0 71 0 - 5.3-6.2 Violated in 0 structures by 0.00 A. Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.77: HD2 ARG 70 + H GLN 71 OK 77 81 95 100 2.5-3.6 3.3/276=78, 1.8/273=78, 3.0/285=62, 214/3.6=49...(11) HB2 PHE 47 - H GLN 71 far 0 73 0 - 6.2-7.3 HA LEU 73 - H GLN 71 far 0 93 0 - 7.0-7.4 QD ARG 46 - H GLN 71 far 0 100 0 - 7.3-11.2 Violated in 0 structures by 0.00 A. Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 1 out of 5 assignments used, quality = 0.96: QB GLN 71 + H GLN 71 OK 96 97 100 99 2.2-2.5 3.3=83, 2.5/271=50, 2.5/272=41, 2341/225=33...(13) QB GLU 67 - H GLN 71 far 0 98 0 - 4.4-5.4 HG3 PRO 40 - H GLN 71 far 0 83 0 - 9.2-10.6 HB3 GLN 64 - H GLN 71 far 0 97 0 - 9.6-10.4 HG3 MET 83 - H GLN 71 far 0 85 0 - 9.9-11.4 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 3 assignments used, quality = 0.69: QB ARG 70 + H GLN 71 OK 69 71 100 98 2.3-3.3 4.0=57, 3.3/222=45, 2.5/285=36, 3.3/273=33...(15) QG PRO 75 - H GLN 71 far 0 89 0 - 6.3-7.3 QB GLU 76 - H GLN 71 far 0 95 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 5.50 A increased from 4.66 A): 1 out of 4 assignments used, quality = 0.93: QD1 LEU 84 + H GLN 71 OK 93 93 100 100 4.6-5.5 2996/3.6=88, 2573/4.0=78, 990/222=72, 2574/285=67...(11) ?HB3 LEU 73 - H GLN 71 far 12 96 13 - 5.6-7.9 QD1 LEU 87 - H GLN 71 far 0 93 0 - 6.2-7.1 QD1 LEU 65 - H GLN 71 far 0 100 0 - 9.2-9.7 Violated in 1 structures by 0.00 A. Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 5.39 A increased from 4.54 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 68 + H GLN 71 OK 100 100 100 100 4.1-5.5 196/2516=81, 6.4/220=45, 2507/271=44, 6.2/2253=39...(11) ?HB3 LEU 73 - H GLN 71 far 10 100 10 - 5.6-7.9 QD2 LEU 87 - H GLN 71 far 0 60 0 - 8.0-9.4 HG LEU 65 - H GLN 71 far 0 99 0 - 9.4-10.2 Violated in 1 structures by 0.00 A. Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 2 out of 3 assignments used, quality = 1.00: QB GLN 71 + HE21 GLN 71 OK 97 97 100 100 2.1-3.9 3.9=100 QB GLU 67 + HE21 GLN 71 OK 85 98 88 99 1.9-4.8 2.5/270=69, 2.5/2473=64, ~268=44, ~2467=37...(10) HB3 GLN 64 - HE21 GLN 71 far 0 97 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 2 out of 3 assignments used, quality = 0.98: QB GLN 71 + HE22 GLN 71 OK 97 97 100 100 3.2-4.0 3.9=100 QB GLU 67 + HE22 GLN 71 OK 41 98 43 99 2.6-5.5 2.5/268=68, ~270=49, 2.5/2471=48, ~2473=46...(10) HB3 GLN 64 - HE22 GLN 71 far 0 97 0 - 7.3-8.9 Violated in 0 structures by 0.00 A. Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 68 + HE22 GLN 71 OK 97 100 100 97 2.3-4.8 282/1.7=71, 2451/268=49, 2457/2471=41, 2507/3.5=34...(8) HG LEU 65 - HE22 GLN 71 far 0 99 0 - 9.7-12.7 Violated in 3 structures by 0.01 A. Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 68 + HE21 GLN 71 OK 97 100 98 99 2.2-5.2 281/1.7=88, 2451/270=59, 2457/2473=57, 2507/3.5=39...(8) HG LEU 65 - HE21 GLN 71 far 0 99 0 - 8.9-11.7 Violated in 1 structures by 0.04 A. Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 1 out of 3 assignments used, quality = 0.72: QD1 LEU 73 + H TRP 72 OK 72 85 85 100 3.1-5.9 1928/315=71, 2.1/1341=69, 1926=64, 5.5/291=49...(14) ?HB3 LEU 73 - H TRP 72 poor 14 42 33 - 4.2-6.0 HB3 ARG 44 - H TRP 72 far 0 100 0 - 5.7-7.0 Violated in 4 structures by 0.14 A. Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 5.50 A increased from 4.86 A): 1 out of 2 assignments used, quality = 0.71: QD2 LEU 96 + H ILE 100 OK 71 98 73 100 4.3-5.9 3465/4.0=87, 3464/235=83, 3327/240=82, 3472/3488=76...(16) QD2 LEU 96 - H ARG 103 far 0 100 0 - 6.2-7.6 Violated in 4 structures by 0.08 A. Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.54 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.95: HG2 ARG 70 + H GLN 71 OK 95 95 100 100 2.2-4.5 2.5/276=90, 5.0=74, 1195/3.6=66, 3.0/273=65...(13) QE MET 83 - H GLN 71 far 0 90 0 - 6.4-7.8 QB LEU 84 - H GLN 71 far 0 100 0 - 6.6-7.8 QD LYS 80 - H GLN 71 far 0 90 0 - 7.5-11.2 Violated in 0 structures by 0.00 A. Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 5.22 A increased from 4.17 A): 1 out of 4 assignments used, quality = 0.66: QG ARG 74 + H GLN 71 OK 66 93 100 71 4.5-5.3 2655/3.6=62, 9.0/193=20, 8.6/2642=5 QG ARG 66 - H GLN 71 far 0 85 0 - 6.1-7.2 QB ALA 63 - H GLN 71 far 0 76 0 - 9.4-10.2 Violated in 2 structures by 0.01 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 0 assignments used, quality = 0.00: Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + H LEU 73 OK 100 100 100 100 2.3-3.0 290=100, 1004/3.8=34, 2610/319=33, 291/315=30...(13) H ARG 48 - H LEU 73 far 0 76 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: H LEU 73 + H ARG 74 OK 100 100 100 100 2.3-3.0 289=98, 3.8/1004=34, 319/2610=32, 315/291=29...(13) H ARG 70 - H ARG 74 far 0 60 0 - 4.4-6.0 H GLU 41 - H ARG 74 far 0 63 0 - 8.6-9.6 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 3 assignments used, quality = 0.99: H TRP 72 + H ARG 74 OK 99 100 100 99 3.0-3.6 315/290=58, 2671/3.0=52, 229/2647=46, 228/993=41...(14) HZ2 TRP 72 - H ARG 74 far 0 93 0 - 7.6-8.1 QE PHE 47 - H ARG 74 far 0 87 0 - 8.7-10.2 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 1 assignment used, quality = 1.00: H GLU 76 + H ARG 74 OK 100 100 100 100 5.2-5.5 305=100, 310/313=74, 5.6/2704=56, 1012/4.0=51...(8) Violated in 6 structures by 0.01 A. Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H VAL 77 OK 100 100 100 100 1.9-2.4 295=100, 1027/1737=41, 296/294=32, 2759/1016=29...(13) H LEU 84 - H VAL 77 far 0 68 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.98: H GLU 76 + H VAL 77 OK 98 100 100 98 2.3-2.4 307=77, 296/295=39, 3.4/1017=39, 1007/1737=35...(11) Violated in 0 structures by 0.00 A. Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + H ARG 78 OK 98 100 100 98 1.9-2.4 293=86, 1737/1027=38, 294/296=28, 1016/2759=26...(12) Violated in 0 structures by 0.00 A. Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + H ARG 78 OK 100 100 100 100 3.5-3.8 306=83, 294/295=74, 1007/1027=53, 3.0/300=45...(11) Violated in 0 structures by 0.00 A. Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.98: H SER 79 + H ARG 78 OK 98 98 100 100 4.3-4.4 4.6=100 Violated in 0 structures by 0.00 A. Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.97: HA ARG 78 + H ARG 78 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 0 assignments used, quality = 0.00: Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.94: HA GLU 76 + H ARG 78 OK 94 95 100 100 4.4-4.9 3.6/295=88, 3.0/296=81, 3.9/1023=52, 5.8/1027=49...(9) Violated in 3 structures by 0.00 A. Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 0 out of 2 assignments used, quality = 0.00: HB3 SER 79 + H ARG 78 far 0 100 0 - 6.3-7.2 HD2 PRO 75 + H ARG 78 far 0 100 0 - 6.7-7.0 Violated in 20 structures by 1.16 A. Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.95: HA VAL 77 + H VAL 77 OK 95 95 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.99: HA GLU 76 + H VAL 77 OK 99 99 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 75 + H VAL 77 far 0 100 0 - 6.0-6.7 HB3 SER 79 + H VAL 77 far 0 100 0 - 8.1-9.0 Violated in 20 structures by 1.11 A. Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.50 A increased from 5.24 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + H GLU 76 OK 100 100 100 100 5.2-5.5 292=100, 313/310=74, 2704/2705=57, 4.0/1012=51...(8) Violated in 6 structures by 0.01 A. Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + H GLU 76 OK 100 100 100 100 3.5-3.8 296=100, 295/294=81, 1027/1007=60, 300/3.0=52...(11) H LEU 84 - H GLU 76 far 0 87 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: H VAL 77 + H GLU 76 OK 100 100 100 100 2.3-2.4 294=100, 295/296=47, 1017/3.4=46, 1737/1007=43...(11) 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 1 assignment used, quality = 0.92: HA PRO 75 + H GLU 76 OK 92 92 100 100 2.6-3.0 3.6=100 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 1 assignment used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.99: HD2 PRO 75 + H GLU 76 OK 99 100 100 99 3.8-4.5 2.2/2719=72, 1.8/2705=60, 5.6=58, 313/305=46...(10) HA GLN 71 - H GLU 76 far 0 73 0 - 7.7-9.0 HB3 SER 79 - H GLU 76 far 0 99 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.99 A increased from 4.44 A): 2 out of 2 assignments used, quality = 0.87: HD3 PRO 75 + H GLU 76 OK 83 83 100 100 4.4-4.9 1.8/310=87, 2.2/2719=80, 5.6=71, 4.8/305=44...(10) QD ARG 74 + H GLU 76 OK 27 100 28 98 3.1-5.9 3.2/1012=51, 5.2/305=41, 6.2/310=37, 2653/6.6=36...(9) 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; 3.52 A): 1 out of 2 assignments used, quality = 0.63: HD2 PRO 75 + H ARG 74 OK 63 100 65 97 3.6-4.6 1.8/2704=49, 2706=44, 2684/4.0=38, 2687/314=35...(15) HA GLN 71 - H ARG 74 far 0 90 0 - 4.1-4.7 Violated in 20 structures by 0.43 A. Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + H ARG 74 OK 100 100 100 100 2.1-3.7 2610=97, 2687/313=46, 319/290=41, 3.8/3659=39...(15) 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 1 assignment used, quality = 0.94: H TRP 72 + H LEU 73 OK 94 97 100 97 2.2-2.6 226=46, 228/750=34, 229/4.2=34, 291/290=25...(18) Violated in 0 structures by 0.00 A. Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.59: HD1 TRP 72 + H LEU 73 OK 59 63 100 94 3.4-4.0 3.8/750=55, 50/3.6=43, 5.9=36, 5.9/315=34...(8) Violated in 0 structures by 0.00 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 3.6-3.6 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 1 assignment used, quality = 0.93: HA ARG 70 + H LEU 73 OK 93 98 100 95 3.4-4.3 2610/290=64, 2688/2703=34, 1904/753=32, 6.8/315=28...(9) Violated in 0 structures by 0.00 A. Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + H SER 79 OK 97 97 100 100 4.2-4.6 349=96, 4.5/1031=60, 347/322=60, 1077/4.6=47...(7) Violated in 0 structures by 0.00 A. Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.83: H ARG 78 + H SER 79 OK 83 83 100 100 4.3-4.4 4.6=98, 3.0/328=87, 4.0/1035=65, 4.0/1036=41...(12) Violated in 0 structures by 0.00 A. Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.75 A increased from 4.00 A): 1 out of 2 assignments used, quality = 0.96: H GLN 82 + H SER 79 OK 96 97 100 100 4.4-4.7 340=90, 1056/1031=65, 347/349=63, 342/2.9=36...(9) H GLU 85 - H SER 79 far 0 96 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.97: H LYS 80 + H SER 79 OK 97 97 100 100 4.6-4.6 4.6=100 Violated in 0 structures by 0.00 A. Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 0 out of 0 assignments used, quality = 0.00: Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.92: HB3 SER 79 + H SER 79 OK 92 97 100 94 2.1-3.5 4.0=67, 1.8/327=36, 332/4.6=26, 6.1/328=18...(13) HD2 PRO 75 - H SER 79 far 0 95 0 - 8.6-9.4 Violated in 1 structures by 0.00 A. Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.1-3.5 1.8/326=70, 4.0=64, 6.1/328=18, 331/4.6=14...(13) HA VAL 77 - H SER 79 far 0 89 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.66: HA ARG 78 + H SER 79 OK 66 68 100 97 2.6-2.8 3.6=75, 3.0/1035=45, 3.0/321=31, 4.2/2830=22...(10) 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 1 assignment used, quality = 1.00: H GLU 81 + H LYS 80 OK 100 100 100 100 2.5-2.8 334=100, 1048/4.0=64, 1049/4.0=62, 1047/1041=47...(15) 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 3 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 100 100 2.8-2.9 2.9=100 HB2 SER 79 + H SER 79 OK 96 100 100 96 2.1-3.5 1.8/326=70, 4.0=64, 6.1/328=18, 331/4.6=14...(13) HA VAL 77 - H SER 79 far 0 89 0 - 6.9-7.0 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 3 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 100 100 2.2-2.3 3.6=100 HB2 SER 79 + H LYS 80 OK 96 100 100 96 2.7-4.2 4.5=72, 1.8/332=67, 327/4.6=23, 344/334=19...(8) HA VAL 77 - H LYS 80 far 0 89 0 - 8.8-9.5 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 2 assignments used, quality = 0.99: HB3 SER 79 + H LYS 80 OK 99 100 100 99 2.7-4.3 4.5=91, 326/4.6=52, 1.8/331=42, 2846/334=38...(6) HD2 PRO 75 - H LYS 80 far 0 100 0 - 6.1-7.2 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 3 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 HA LEU 84 - H LYS 80 far 0 78 0 - 7.7-8.2 HA ARG 66 - H LYS 80 far 0 92 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: H LYS 80 + H GLU 81 OK 99 100 100 100 2.5-2.8 329=69, 4.0/1048=51, 4.0/1049=49, 1041/1047=36...(15) 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 2 assignments used, quality = 0.96: H GLN 82 + H GLU 81 OK 96 97 100 100 2.4-2.7 339=82, 1062/4.0=38, 347/350=35, 4.6/1050=31...(19) H GLU 85 - H GLU 81 far 0 96 0 - 5.3-5.7 Violated in 0 structures by 0.00 A. Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.95: H MET 83 + H GLU 81 OK 95 95 100 100 4.1-4.6 350=94, 347/335=78, 2918/3.0=59, 2903/3.6=56...(11) Violated in 1 structures by 0.01 A. Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + H GLU 81 OK 97 97 100 99 4.6-4.9 2917/3.0=81, 353/336=66, 1080/1046=65, 2904/3.6=54 H ARG 78 - H GLU 81 far 0 97 0 - 8.4-9.0 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 1 assignment used, quality = 0.99: H MET 83 + H GLN 82 OK 99 99 100 100 2.4-2.8 347=96, 350/335=34, 4.5/1056=32, 2918/3.6=28...(15) 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 1 assignment used, quality = 0.96: H GLU 81 + H GLN 82 OK 96 97 100 100 2.4-2.7 335=93, 4.0/1062=43, 350/347=36, 1050/4.6=33...(19) Violated in 0 structures by 0.00 A. Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 4.72 A increased from 3.98 A): 1 out of 1 assignment used, quality = 0.93: H SER 79 + H GLN 82 OK 93 93 100 100 4.4-4.7 322=89, 1031/1056=62, 320/347=55, 2.9/342=37...(9) Violated in 1 structures by 0.00 A. Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 100 100 2.8-2.9 2.9=100 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 2 assignments used, quality = 0.99: HA SER 79 + H GLN 82 OK 94 100 100 94 4.3-4.6 2.9/340=60, 5.4/2905=34, 2877/1054=27, 344/335=26...(8) HB2 SER 79 + H GLN 82 OK 84 100 100 84 2.0-4.0 4.0/340=49, 6.5/2905=26, 344/335=25, 7.1/1060=21...(8) 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 2 assignments used, quality = 1.00: HA SER 79 + H GLU 81 OK 100 100 100 100 4.1-4.8 3.6/334=71, 3.0/346=65, 6.5/1048=36, 6.5/1049=36...(12) HB2 SER 79 + H GLU 81 OK 96 100 98 99 2.9-5.1 1.8/346=80, 4.5/334=58, 342/335=30, 7.1/1048=30...(10) Violated in 0 structures by 0.00 A. Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 HD3 PRO 112 - H GLU 81 far 0 68 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.82 A increased from 4.06 A): 1 out of 3 assignments used, quality = 0.83: HB3 SER 79 + H GLU 81 OK 83 89 95 99 3.1-5.2 2846=62, 4.5/334=58, 1.8/344=39, 3.0/344=33...(10) HA GLN 82 - H GLU 81 far 11 65 18 - 5.0-5.3 HD2 PRO 75 - H GLU 81 far 0 83 0 - 7.6-8.7 Violated in 3 structures by 0.04 A. Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 1 out of 2 assignments used, quality = 0.94: H GLN 82 + H MET 83 OK 94 97 100 97 2.4-2.8 338=74, 335/350=29, 1056/4.5=25, 3.6/2918=21...(14) H GLU 85 - H MET 83 far 0 96 0 - 3.9-4.3 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 2 assignments used, quality = 0.99: H LEU 84 + H MET 83 OK 99 100 100 99 2.2-2.6 353=85, 1078/4.0=36, 3025/1074=34, 1079/3014=29...(15) H ARG 78 - H MET 83 far 0 68 0 - 6.2-6.8 Violated in 0 structures by 0.00 A. Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 1 out of 2 assignments used, quality = 0.98: H SER 79 + H MET 83 OK 98 98 100 100 4.2-4.6 320=93, 322/347=59, 1031/4.5=58, 4.6/1077=47...(7) H LEU 89 - H MET 83 far 0 73 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 1 out of 1 assignment used, quality = 0.97: H GLU 81 + H MET 83 OK 97 100 98 100 4.1-4.6 336=83, 335/347=78, 3.6/2903=50, 3.0/2918=49...(11) Violated in 2 structures by 0.02 A. Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 1 out of 1 assignment used, quality = 0.99: HA MET 83 + H MET 83 OK 99 99 100 100 2.9-2.9 2.9=100 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 1 assignment used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 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 1 assignment used, quality = 0.94: H MET 83 + H LEU 84 OK 94 95 100 100 2.2-2.6 348=94, 4.0/1078=39, 1074/3025=35, 3014/1079=34...(15) 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 2 assignments used, quality = 0.99: H GLU 85 + H LEU 84 OK 99 100 100 99 2.7-3.0 355=90, 1087/1079=55, 3024/1080=32, 360/361=28...(12) H GLN 82 - H LEU 84 far 0 68 0 - 3.7-4.1 Violated in 0 structures by 0.00 A. Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 1 out of 1 assignment used, quality = 1.00: H LEU 84 + H GLU 85 OK 100 100 100 100 2.7-3.0 354=100, 1079/1087=58, 3025/3024=34, 353/356=30...(13) 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 1 assignment used, quality = 0.94: H MET 83 + H GLU 85 OK 94 95 100 100 3.9-4.3 353/354=82, 3.6/385=62, 3014/1087=59, 1074/3024=51...(10) Violated in 0 structures by 0.00 A. Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.83 A increased from 4.54 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H GLU 85 OK 100 100 100 100 4.6-4.8 363/360=81, 3017/3.6=62, 3011/1087=54, 1107/1089=37...(15) Violated in 4 structures by 0.00 A. Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.94: H LEU 86 + H GLU 85 OK 94 95 100 100 2.7-2.8 360=91, 383/3.6=33, 361/354=32, 3009/1087=32...(17) HZ PHE 47 - H GLU 85 far 0 76 0 - 7.9-8.4 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 1 assignment used, quality = 1.00: H LEU 87 + H LEU 86 OK 100 100 100 100 2.7-3.0 363=94, 1108/3.2=37, 364/362=30, 1105/3077=28...(17) 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 2 assignments used, quality = 1.00: H GLU 85 + H LEU 86 OK 100 100 100 100 2.7-2.8 358=94, 3.6/383=36, 354/361=35, 1087/3009=33...(17) H GLN 82 - H LEU 86 far 0 68 0 - 6.0-6.5 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 1 assignment used, quality = 1.00: H LEU 84 + H LEU 86 OK 100 100 100 100 3.9-4.2 354/360=79, 3.0/383=69, 3.6/382=67, 1079/3009=66...(11) Violated in 0 structures by 0.00 A. Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 86 OK 100 100 100 100 4.0-4.3 364/359=73, 372/3.6=62, 370=52, 3093/1097=45...(17) Violated in 0 structures by 0.00 A. Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + H LEU 87 OK 100 100 100 100 2.7-3.0 359=100, 3.2/1108=39, 362/364=32, 3077/1105=30...(17) HZ PHE 47 - H LEU 87 far 0 92 0 - 4.6-4.8 HD1 TRP 72 - H LEU 87 far 0 87 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 1 out of 1 assignment used, quality = 0.96: H VAL 88 + H LEU 87 OK 96 96 100 100 2.3-2.4 369=88, 1123/1104=38, 3107/1110=35, 362/359=35...(20) 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 2 assignments used, quality = 0.99: H LEU 89 + H VAL 88 OK 99 99 100 100 2.8-2.9 401=98, 1130/4.0=47, 4.3/1121=42, 3166/1122=38...(18) H LEU 68 - H VAL 88 far 0 100 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.98: H LEU 89 + H LEU 87 OK 98 99 100 99 3.7-4.0 365/369=73, 3088/3.6=57, 4.3/1107=55, 1132/4.6=47...(10) H LEU 68 - H LEU 87 far 0 100 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H GLU 90 + H VAL 88 OK 100 100 100 100 4.6-4.8 405=91, 404/401=78, 407/3.6=69, 3092/3093=46...(13) Violated in 0 structures by 0.00 A. Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.93: H GLN 91 + H VAL 88 OK 80 85 100 94 4.6-4.7 4.6/367=50, 3155/3.0=48, 1150/321=43, 7.7/365=26...(8) H GLU 85 + H VAL 88 OK 64 65 98 100 4.7-4.9 3.0/372=82, 4.5/362=56, 3.6/3020=55, 4.0/3015=49...(13) Violated in 0 structures by 0.00 A. Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + H VAL 88 OK 100 100 100 100 2.3-2.4 364=96, 1104/1123=42, 1110/3107=38, 359/362=38...(20) Violated in 0 structures by 0.00 A. Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 2 out of 2 assignments used, quality = 1.00: H LEU 86 + H VAL 88 OK 100 100 100 100 4.0-4.3 362=98, 359/369=73, 3.6/372=62, 1097/3093=44...(17) HZ PHE 47 + H VAL 88 OK 92 92 100 100 3.0-3.6 321=84, 88/3.0=75, 294/3.9=53, 290/4.4=46...(10) Violated in 0 structures by 0.00 A. Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.98: HA GLU 85 + H VAL 88 OK 98 98 100 100 3.5-4.2 3045=97, 3151/1121=60, 3032/3.9=50, 3.6/362=47...(13) HA GLU 90 - H VAL 88 far 0 65 0 - 7.2-7.3 HA LEU 68 - H VAL 88 far 0 100 0 - 8.8-9.9 Violated in 1 structures by 0.01 A. Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 88 + H VAL 88 OK 99 99 100 100 2.7-2.7 3.0=100 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 1 assignment used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 100 100 2.9-2.9 3.0=100 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 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 100 100 3.6-3.6 3.6=100 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 1 assignment used, quality = 0.00: HA VAL 88 + H LEU 87 far 0 92 0 - 4.9-5.1 Violated in 20 structures by 1.07 A. Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.50 A increased from 5.12 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 87 + H LEU 86 OK 99 99 100 100 5.3-5.5 3.0/359=98, 847/1097=81, 3.6/362=80, 6.0=76...(11) 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 1 assignment used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 100 100 2.7-2.8 3.0=100 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 1 assignment used, quality = 0.93: HA GLU 85 + H LEU 86 OK 93 93 100 100 3.4-3.5 3.6=100 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 3 assignments used, quality = 0.93: HA GLN 82 + H LEU 86 OK 93 100 98 96 4.7-5.5 385/360=66, 5.3/382=63, 7.0/361=39, 8.2/3009=28 HA LEU 89 - H LEU 86 far 0 83 0 - 6.9-7.2 HA PRO 112 - H LEU 86 far 0 73 0 - 8.5-9.1 Violated in 2 structures by 0.03 A. Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.98: HA MET 83 + H LEU 86 OK 98 99 100 99 3.2-3.7 3062/3080=52, 2975/1098=48, 3.6/361=43, 2973/1101=32...(12) Violated in 0 structures by 0.00 A. Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 1 out of 4 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 92 92 100 100 3.5-4.1 3.6/360=68, 2.5/3009=63, 3.0/361=59, 3016=56...(15) HD3 PRO 112 - H LEU 86 far 0 63 0 - 5.5-6.0 HA LYS 80 - H LEU 86 far 0 96 0 - 6.9-7.8 HA ARG 66 - H LEU 86 far 0 78 0 - 7.1-8.6 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 1 assignment used, quality = 0.99: HA GLU 85 + H GLU 85 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 4.43 A increased from 3.73 A): 1 out of 3 assignments used, quality = 0.80: HA GLN 82 + H GLU 85 OK 80 96 100 84 4.1-4.5 3.6/356=53, 381/360=35, 7.0/354=25, 5.4/2916=17 HA LEU 89 - H GLU 85 far 0 100 0 - 7.1-7.6 HA LEU 65 - H GLU 85 far 0 76 0 - 9.4-10.7 Violated in 3 structures by 0.01 A. Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 1 out of 6 assignments used, quality = 0.92: HA LEU 84 + H GLU 85 OK 92 92 100 100 3.5-3.6 3.6=100 HD3 PRO 112 - H GLU 85 far 0 63 0 - 5.0-5.6 HA LYS 80 - H GLU 85 far 0 96 0 - 5.5-6.2 HA ARG 66 - H GLU 85 far 0 78 0 - 5.7-7.1 HA LEU 62 - H GLU 85 far 0 100 0 - 9.1-10.3 HA GLU 113 - H GLU 85 far 0 83 0 - 9.4-10.1 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 4 assignments used, quality = 0.98: HA LEU 84 + H LEU 84 OK 92 92 100 100 2.7-2.8 3.0=100 HA LYS 80 + H LEU 84 OK 76 96 88 91 3.0-3.8 2861/1080=32, 2903/353=26, 2904=26, 3.6/337=24...(11) HA ARG 66 - H LEU 84 far 0 78 0 - 5.9-7.1 HD3 PRO 112 - H LEU 84 far 0 63 0 - 7.9-8.5 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 = 0.99: H GLN 64 + HE22 GLN 64 OK 99 99 100 100 3.8-5.6 188/1.7=94, 907/3.5=92, 908/3.5=91, 909/4.6=81...(11) H LEU 62 - HE22 GLN 64 far 2 100 3 - 5.3-7.9 Violated in 12 structures by 0.02 A. Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.65 A increased from 3.44 A): 1 out of 4 assignments used, quality = 0.88: HA GLU 60 + H ALA 63 OK 88 97 100 91 3.2-3.5 2225/900=65, 5.3/2216=20, ~863=19, 2247/176=18...(11) HA3 GLY 57 - H ALA 63 far 0 68 0 - 7.5-8.6 HA GLU 67 - H ALA 63 far 0 78 0 - 8.0-9.1 HA THR 56 - H ALA 63 far 0 85 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 100 100 2.8-2.8 2.9=100 HA GLN 64 - H ALA 63 far 0 87 0 - 5.1-5.3 HA TYR 52 - H ALA 63 far 0 100 0 - 7.5-9.2 HD2 PRO 58 - H ALA 63 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 100 100 3.5-3.5 3.6=100 HA ARG 66 - H ALA 63 far 0 78 0 - 7.0-7.6 HA GLU 113 - H ALA 63 far 0 83 0 - 7.0-7.9 Violated in 0 structures by 0.00 A. Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H GLN 64 far 0 71 0 - 8.5-9.4 HA THR 56 + H GLN 64 far 0 96 0 - 9.6-10.6 Violated in 20 structures by 4.69 A. Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100 HA ALA 63 - H GLN 64 far 0 73 0 - 3.5-3.5 HA TYR 52 - H GLN 64 far 0 73 0 - 7.6-8.7 HA PHE 50 - H GLN 64 far 0 90 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 5.50 A increased from 4.93 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 64 + HE22 GLN 64 OK 95 95 100 100 5.1-5.6 396/1.7=89, 3.0/924=87, 159/3.5=86, 5.8=83...(8) HA PHE 50 - HE22 GLN 64 far 0 99 0 - 8.5-9.5 Violated in 19 structures by 0.09 A. Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.98 A increased from 4.68 A): 1 out of 4 assignments used, quality = 1.00: HA GLN 64 + HE21 GLN 64 OK 100 100 100 100 4.6-5.2 159/912=84, 2.9/188=74, 394/1.7=66, 5.8=62...(8) HA ALA 63 - HE21 GLN 64 far 0 73 0 - 6.0-6.9 HA TYR 52 - HE21 GLN 64 far 0 73 0 - 6.8-9.0 HA PHE 50 - HE21 GLN 64 far 0 90 0 - 8.8-10.0 Violated in 4 structures by 0.03 A. Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.96: H ARG 46 + H PHE 47 OK 96 99 100 98 2.4-2.6 3.3/677=44, 4.6=40, 662/675=29, 1961/4.4=28...(19) 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 1 assignment used, quality = 0.96: H GLU 60 + H GLY 57 OK 96 98 100 98 5.2-5.5 1776/827=74, 859/4.8=58, 2239/824=54, 4.0/823=39 Violated in 5 structures by 0.01 A. Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 0 out of 3 assignments used, quality = 0.00: HZ PHE 92 + H GLY 57 far 0 97 0 - 7.9-8.2 QD PHE 92 + H GLY 57 far 0 90 0 - 8.6-8.9 HE22 GLN 59 + H GLY 57 far 0 96 0 - 8.7-9.9 Violated in 20 structures by 2.59 A. Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + H GLY 57 OK 96 96 100 100 3.7-4.6 2183/821=74, 48/4.8=63, 231/825=61, 1769/827=60...(13) Violated in 0 structures by 0.00 A. Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + H LEU 89 OK 100 100 100 100 2.8-2.9 365=95, 3160/1130=47, 1121/4.3=41, 1122/4.3=35...(18) Violated in 0 structures by 0.00 A. Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 0 out of 3 assignments used, quality = 0.00: QE PHE 47 + H GLU 90 far 0 99 0 - 5.5-6.2 HH2 TRP 72 + H GLU 90 far 0 76 0 - 7.5-8.3 HZ2 TRP 72 + H GLU 90 far 0 97 0 - 9.6-10.5 Violated in 20 structures by 1.18 A. Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.91: H GLN 91 + H GLU 90 OK 91 98 100 93 2.6-2.8 1157/3.3=54, 4.6=52, 413/406=31, 3155/6.9=14...(10) H ALA 115 - H GLU 90 far 0 83 0 - 9.1-9.6 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 1 assignment used, quality = 1.00: H LEU 89 + H GLU 90 OK 100 100 100 100 2.6-2.8 412=94, 4.0/1144=44, 1131/1146=44, 401/367=32...(16) 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 1 assignment used, quality = 1.00: H VAL 88 + H GLU 90 OK 100 100 100 100 4.6-4.8 367=100, 401/404=80, 3.6/407=72, 3093/3092=49...(13) Violated in 0 structures by 0.00 A. Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.94: H PHE 92 + H GLU 90 OK 94 95 100 100 4.4-4.6 413/403=78, 2935/3.6=60, 1164/1143=58, 3158/6.9=31...(10) Violated in 0 structures by 0.00 A. Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 87 + H GLU 90 OK 95 100 100 95 3.2-3.7 3.6/367=47, 3204/1143=46, 847/3092=45, 5.4/408=32...(8) HA ALA 95 - H GLU 90 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.95 A increased from 4.40 A): 1 out of 1 assignment used, quality = 0.95: HA LEU 86 + H GLU 90 OK 95 96 100 99 4.2-5.0 3087=70, 3088/404=59, 1888/1144=54, 1886/1146=53...(7) Violated in 2 structures by 0.00 A. Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 90 + H GLU 90 OK 92 92 100 100 2.7-2.8 3.0=100 HA GLU 85 - H GLU 90 far 0 81 0 - 5.1-5.8 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 4 assignments used, quality = 0.99: HA LEU 89 + H GLU 90 OK 99 99 100 100 3.6-3.6 3.6=100 HA GLN 91 - H GLU 90 far 0 65 0 - 5.3-5.4 HA LEU 65 - H GLU 90 far 0 71 0 - 9.4-10.8 HA GLN 82 - H GLU 90 far 0 97 0 - 10.0-10.9 Violated in 0 structures by 0.00 A. Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 5.50 A increased from 4.88 A): 1 out of 7 assignments used, quality = 0.63: HD3 PRO 112 + H GLU 90 OK 63 65 100 96 5.2-5.6 470/404=79, 3754/1146=43, 3753/4.8=41, 3758/1144=38 HA3 GLY 94 - H GLU 90 far 0 78 0 - 6.5-7.1 HA LEU 93 - H GLU 90 far 0 65 0 - 7.3-7.7 HA2 GLY 94 - H GLU 90 far 0 98 0 - 7.5-8.0 HA LEU 84 - H GLU 90 far 0 90 0 - 7.6-8.2 HA ARG 66 - H GLU 90 far 0 81 0 - 9.2-10.5 HA LEU 62 - H GLU 90 far 0 100 0 - 9.2-9.9 Violated in 9 structures by 0.02 A. Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.97: H GLU 90 + H LEU 89 OK 97 97 100 100 2.6-2.8 404=97, 1144/4.0=44, 1146/1131=44, 405/401=30...(16) H GLY 94 - H LEU 89 far 0 87 0 - 7.0-7.4 H GLY 94 - H GLN 101 far 0 70 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + H GLN 91 OK 98 99 100 99 2.6-2.6 420=85, 427/3.0=28, 4.0/1158=27, 406/403=27...(15) Violated in 0 structures by 0.00 A. Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 1 out of 3 assignments used, quality = 0.86: HA ARG 48 + HE21 GLN 91 OK 86 97 100 89 2.5-4.5 1996=68, 1995/1.7=57, 3.4/1064=12, 5.4/416=11 HD2 PRO 97 - HE21 GLN 91 far 0 100 0 - 8.7-11.1 HA ARG 66 - HE21 GLN 91 far 0 76 0 - 9.5-12.4 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 4 assignments used, quality = 0.97: HA GLN 91 + HE21 GLN 91 OK 95 100 100 95 2.2-4.1 1859=73, 1858/1.7=70, 1860/447=27, 427/7.0=17 HA PHE 92 + HE21 GLN 91 OK 30 81 43 88 3.8-6.1 3232/1064=38, 5.4/1859=34, 380/4.0=25, 3241/447=23...(8) HA ARG 46 - HE21 GLN 91 far 0 98 0 - 8.0-9.5 HA PRO 112 - HE21 GLN 91 far 0 99 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 2 out of 3 assignments used, quality = 0.95: HA ALA 95 + HE21 GLN 91 OK 92 95 98 100 3.6-5.3 ~1719=80, 2.1/1064=78, ~1162=75, ~446=58 HA CYS 49 + HE21 GLN 91 OK 42 85 83 60 3.8-6.4 5.4/414=55, 6.0/1064=9 HA LEU 87 - HE21 GLN 91 far 0 92 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HE22 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 1 out of 3 assignments used, quality = 0.99: H LEU 93 + H PHE 92 OK 99 99 100 100 2.7-3.0 421=99, 444/429=53, 422/430=37, 440/4.5=35...(16) H LEU 62 - H PHE 92 far 0 81 0 - 7.6-8.3 H GLN 64 - H PHE 92 far 0 96 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: H GLN 91 + H PHE 92 OK 100 100 100 100 2.6-2.6 413=99, 3.0/427=31, 1158/4.0=30, 1157/1164=29...(15) H ALA 115 - H PHE 92 far 0 65 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + H LEU 93 OK 100 100 100 100 2.7-3.0 419=96, 429/444=52, 430/422=35, 4.5/440=35...(16) 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 1 assignment used, quality = 0.99: H LEU 93 + H GLY 94 OK 99 99 100 100 2.5-2.7 438=93, 765/1178=37, 4.0/1176=37, 439/431=35...(15) 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 1 assignment used, quality = 1.00: H GLY 94 + H ALA 95 OK 100 100 100 100 2.5-2.7 431=100, 1177/2.9=34, 432/445=32, 422/439=29...(16) Violated in 0 structures by 0.00 A. Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + H PHE 92 OK 99 99 100 100 4.1-4.2 4.5=100 H LEU 96 - H PHE 92 far 0 71 0 - 6.1-6.8 HZ PHE 92 - H PHE 92 far 0 87 0 - 7.9-7.9 H PHE 50 - H PHE 92 far 0 92 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 47 + H PHE 92 OK 100 100 100 100 4.8-5.2 2397/1170=82, 319/1171=70, 2762/1169=68, 98/4.6=65...(10) H GLU 67 - H PHE 92 far 0 81 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H PHE 92 OK 100 100 100 100 4.5-4.7 3241/3.0=73, 431/430=70, 439/421=68, 1111/1728=64...(13) HE21 GLN 101 - H PHE 92 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 98 98 100 100 3.6-3.6 3.6=97, 3.0/413=55, 435/430=30, 3219/1170=24...(15) HA PHE 92 + H PHE 92 OK 93 93 100 100 2.7-2.8 3.0=100 HA PRO 112 - H PHE 92 far 0 100 0 - 5.0-5.5 HA GLN 59 - H PHE 92 far 0 76 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 0 out of 4 assignments used, quality = 0.00: HA LEU 62 + H PHE 92 far 0 73 0 - 5.2-6.4 HA LEU 93 + H PHE 92 far 0 100 0 - 5.3-5.5 HA3 GLY 94 + H PHE 92 far 0 100 0 - 5.6-5.9 HA LEU 84 + H PHE 92 far 0 99 0 - 8.8-9.3 Violated in 20 structures by 0.45 A. Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 1 out of 1 assignment used, quality = 0.82: HB2 PHE 92 + H PHE 92 OK 82 89 100 92 2.4-2.6 4.0=54, 444/421=37, 2.4/129=29, 3238/2317=16...(11) Violated in 0 structures by 0.00 A. Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + H GLY 94 OK 99 99 100 100 4.0-4.3 419/422=76, 3.6/435=71, 426/431=57, 4.0/437=48...(15) 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 2 assignments used, quality = 1.00: H ALA 95 + H GLY 94 OK 100 100 100 100 2.5-2.7 423=98, 1111/1725=34, 445/432=31, 439/422=29...(16) HE21 GLN 101 - H GLY 94 far 0 100 0 - 4.2-5.5 Violated in 0 structures by 0.00 A. Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 1 out of 2 assignments used, quality = 0.99: H LEU 96 + H GLY 94 OK 99 100 100 99 3.9-4.2 445/431=79, 3.6/1177=56, 3.6/434=41, 1188/1181=37...(10) QD PHE 92 - H GLY 94 far 0 93 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.95: HE22 GLN 101 + H GLY 94 OK 95 96 100 99 4.0-4.9 456/3.0=83, 3302/3.0=55, 3.4/1174=54, 1209/1181=38...(6) HE21 GLN 91 - H GLY 94 far 2 60 3 - 5.1-6.8 HE22 GLN 105 - H GLY 94 far 0 99 0 - 6.6-7.2 Violated in 0 structures by 0.00 A. Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.50 A increased from 5.29 A): 1 out of 2 assignments used, quality = 1.00: HA ALA 95 + H GLY 94 OK 100 100 100 100 5.2-5.3 3.0/431=99, 2.1/1177=96, 3.6/432=80, 6.2=71...(10) HA LEU 87 - H GLY 94 far 0 100 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.92 A increased from 3.69 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 91 + H GLY 94 OK 97 98 100 99 3.4-3.8 1861=78, 3220/3.0=56, 3.6/430=40, 1860/431=36...(9) HA PHE 92 - H GLY 94 far 0 93 0 - 4.5-4.9 HA PRO 112 - H GLY 94 far 0 100 0 - 6.9-7.6 HA GLN 105 - H GLY 94 far 0 100 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: HA3 GLY 94 + H GLY 94 OK 99 99 100 100 2.3-2.3 3.0=98, 3.6/431=34, 3220/435=23, 4.4/1725=19...(12) HA2 GLY 94 + H GLY 94 OK 73 73 100 100 2.8-2.9 3.0=98, 3.6/431=34, 4.4/1725=19, 456/433=17...(11) HA LEU 93 - H GLY 94 far 0 96 0 - 3.5-3.6 HA LEU 62 - H GLY 94 far 0 89 0 - 8.4-10.3 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 1 assignment used, quality = 1.00: HB2 PHE 92 + H GLY 94 OK 100 100 100 100 4.7-5.0 444/422=85, 4.0/430=64, 6.3/435=44, 6.8/1176=40...(12) Violated in 0 structures by 0.00 A. Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + H LEU 93 OK 100 100 100 100 2.5-2.7 422=99, 1178/765=39, 1176/4.0=39, 431/439=36...(15) H ALA 117 - H LEU 93 far 0 85 0 - 9.8-10.3 Violated in 0 structures by 0.00 A. Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.97: H ALA 95 + H LEU 93 OK 97 97 100 100 3.8-4.0 431/422=74, 3241/3.6=52, 3.6/3305=48, 2.9/1726=48...(16) HE21 GLN 101 - H LEU 93 far 0 100 0 - 5.4-6.3 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 3 assignments used, quality = 1.00: QD PHE 92 + H LEU 93 OK 100 100 100 100 3.1-3.5 2.4/444=75, 4.5=67, 3289/3294=44, 4.5/421=44...(18) H LEU 96 - H LEU 93 far 0 87 0 - 4.7-5.3 HZ PHE 92 - H LEU 93 far 0 71 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + H LEU 93 far 0 100 0 - 7.0-7.6 Violated in 20 structures by 2.49 A. Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.93: HA PHE 92 + H LEU 93 OK 93 93 100 100 3.5-3.6 3.6=100 HA PRO 112 - H LEU 93 far 0 100 0 - 4.3-5.1 HA GLN 91 - H LEU 93 far 0 98 0 - 4.5-4.9 HB3 SER 111 - H LEU 93 far 0 92 0 - 9.5-10.1 HA GLN 105 - H LEU 93 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 HA3 GLY 94 - H LEU 93 far 0 99 0 - 4.8-4.9 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 1 assignment used, quality = 0.96: HB2 PHE 92 + H LEU 93 OK 96 98 100 98 2.2-2.5 4.4=54, 2.4/440=54, 429/421=47, 437/422=27...(17) Violated in 0 structures by 0.00 A. Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 1 out of 2 assignments used, quality = 0.98: H LEU 96 + H ALA 95 OK 98 100 100 98 2.3-2.6 452=89, 3.6/1111=45, 432/431=31, 4.8/1113=16...(11) QD PHE 92 - H ALA 95 far 0 93 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 91 + H ALA 95 OK 100 100 100 100 3.4-5.0 1719/1111=83, 1.7/447=81, ~1720=62, ~1064=48...(8) Violated in 1 structures by 0.00 A. Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 5.06 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.60: HE21 GLN 91 + H ALA 95 OK 60 60 100 100 3.8-5.3 1720/1111=85, 1.7/446=81, ~1719=61, ~1162=57...(8) HE22 GLN 101 - H ALA 95 poor 19 96 20 - 4.9-6.0 HE22 GLN 105 - H ALA 95 far 0 99 0 - 8.1-8.7 Violated in 5 structures by 0.02 A. Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 1 out of 3 assignments used, quality = 0.95: HA ALA 95 + H ALA 95 OK 95 95 100 100 2.9-2.9 3.0=100 HA CYS 49 - H ALA 95 far 0 85 0 - 8.5-9.3 HA LEU 87 - H ALA 95 far 0 92 0 - 8.9-9.2 Violated in 0 structures by 0.00 A. Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 2 out of 3 assignments used, quality = 1.00: HA PHE 92 + H ALA 95 OK 97 99 100 98 3.6-3.9 3232/2.9=55, 3241=53, 3.6/439=42, 3.0/426=39...(14) HA GLN 91 + H ALA 95 OK 85 89 100 96 3.6-3.9 435/431=52, 3220/3.6=43, 1860=37, 3.6/426=35...(9) HA PRO 112 - H ALA 95 far 0 99 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 2 out of 4 assignments used, quality = 0.99: HA3 GLY 94 + H ALA 95 OK 98 99 100 99 2.9-3.1 3.6=82, 3.0/431=54, 4.4/1111=36, 3220/1860=21...(15) HA2 GLY 94 + H ALA 95 OK 72 73 100 99 3.4-3.5 3.6=82, 3.0/431=54, 4.4/1111=36, 461/445=17...(14) HA LEU 93 - H ALA 95 far 0 96 0 - 3.8-4.3 HA LEU 62 - H ALA 95 far 0 89 0 - 7.7-9.7 Violated in 0 structures by 0.00 A. Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 1 out of 7 assignments used, quality = 0.93: HA LEU 89 + H LEU 89 OK 93 93 100 100 2.8-2.9 3.0=100 HA GLN 91 - H LEU 89 far 0 83 0 - 6.5-6.7 QA GLY 127 - H GLN 101 far 0 70 0 - 7.8-18.6 HA GLN 105 - H GLN 101 far 0 58 0 - 8.1-9.0 HA GLN 82 - H LEU 89 far 0 100 0 - 8.5-9.1 QA GLY 106 - H GLN 101 far 0 87 0 - 9.4-9.8 HA ALA 115 - H GLN 101 far 0 78 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + H LEU 96 OK 100 100 100 100 2.3-2.6 445=100, 1111/1721=50, 431/432=34, 1113/4.8=18...(11) HE21 GLN 101 - H LEU 96 far 17 100 18 - 3.1-4.9 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 1 assignment used, quality = 1.00: H GLU 99 + H GLN 101 OK 100 100 100 100 3.9-4.1 224/454=84, 466=80, 3.6/3438=67, 3.0/2032=52...(12) 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 5 assignments used, quality = 0.99: H ILE 100 + H GLN 101 OK 99 100 100 100 2.6-2.6 231=94, 235/1136=44, 1674/1677=25, 237/3493=24...(18) H ARG 103 - H GLN 101 far 0 97 0 - 4.0-4.2 QE PHE 47 - H LEU 89 far 0 87 0 - 5.0-5.7 H GLU 67 - H LEU 89 far 0 64 0 - 9.4-10.8 HZ2 TRP 72 - H LEU 89 far 0 87 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 4.23 A increased from 3.56 A): 2 out of 4 assignments used, quality = 0.97: HA2 GLY 94 + HE21 GLN 101 OK 87 90 98 99 2.3-4.5 456/1.7=88, ~3302=43, ~433=36, 3340/1198=34...(12) HA LEU 93 + HE21 GLN 101 OK 76 83 100 92 3.1-4.1 2.9/1199=50, 3332/1201=41, 3260/1202=25, 1865=23...(8) HA3 GLY 94 - HE21 GLN 101 far 16 92 18 - 4.0-6.0 HA VAL 104 - HE21 GLN 101 far 0 71 0 - 6.7-9.2 Violated in 0 structures by 0.00 A. Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 1 out of 4 assignments used, quality = 0.83: HA2 GLY 94 + HE22 GLN 101 OK 83 90 100 92 2.1-3.5 3306=48, 1.8/3302=39, 3.0/433=36, 455/1.7=33...(8) HA3 GLY 94 - HE22 GLN 101 far 16 92 18 - 3.7-5.0 HA LEU 93 - HE22 GLN 101 far 2 83 3 - 3.2-5.7 HA VAL 104 - HE22 GLN 101 far 0 71 0 - 7.9-10.8 Violated in 1 structures by 0.00 A. Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H ALA 102 OK 100 100 100 100 2.9-3.1 467=99, 3535/1213=48, 3531/1214=47, 1793/2.9=38...(19) H GLY 127 - H ALA 102 far 0 96 0 - 8.6-22.2 Violated in 0 structures by 0.00 A. Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + H ALA 102 OK 100 100 100 100 2.4-2.8 230=98, 242/2.9=58, 3522/3.6=31, 3583/1211=23...(19) H ILE 100 - H ALA 102 far 0 100 0 - 4.0-4.3 Violated in 0 structures by 0.00 A. Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 100 100 3.1-3.4 3.6=100 Violated in 0 structures by 0.00 A. Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 96 + H LEU 96 OK 99 99 100 100 2.7-2.9 3.0=100 HA GLU 90 - H LEU 96 far 0 76 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 3 out of 4 assignments used, quality = 0.98: HA2 GLY 94 + H LEU 96 OK 83 90 95 97 3.5-4.2 3.6/445=62, 3.0/432=51, 4.4/1721=45, 3340/3.8=34...(10) HA LEU 93 + H LEU 96 OK 79 83 100 95 3.2-3.9 3332/1188=45, 3.6/432=45, 3330/1185=40, 1864=30...(9) HA3 GLY 94 + H LEU 96 OK 31 92 35 96 4.2-4.6 3.6/445=62, 3.0/432=51, 4.4/1721=45, 6.5=22...(10) HA LEU 62 - H LEU 96 far 0 98 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 5.50 A increased from 4.86 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H LEU 96 OK 100 100 100 100 5.5-5.7 3521=96, 3331/1188=84, 3509/3.8=83, 3.9/1184=75...(9) Violated in 20 structures by 0.12 A. Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 100 100 4.7-4.8 4.8=100 HB2 PHE 50 - H LEU 96 far 0 68 0 - 9.6-10.6 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 4 assignments used, quality = 1.00: HA GLU 99 + H GLU 99 OK 100 100 100 100 2.9-2.9 3.0=100 HA PRO 98 + H GLU 99 OK 100 100 100 100 3.4-3.5 3.6=100 HA ALA 102 - H GLU 99 far 0 73 0 - 7.3-7.5 HA ARG 103 - H GLU 99 far 0 68 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 1 out of 4 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 99 100 100 99 3.9-3.9 2.5/1190=85, 5.6=66, 1.8/3444=64, 3398/6.2=35...(8) HD2 PRO 97 - H GLU 99 far 0 83 0 - 5.5-5.7 QA GLY 128 - H GLU 99 far 0 100 0 - 5.6-20.3 HD2 PRO 126 - H GLU 99 far 0 90 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + H GLU 99 OK 100 100 100 100 3.9-4.1 453=100, 454/224=91, 3438/3.6=75, 2032/3.0=63...(12) H GLY 127 - H GLU 99 far 0 100 0 - 7.3-19.7 Violated in 0 structures by 0.00 A. Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.99: H ALA 102 + H GLN 101 OK 99 99 100 100 2.9-3.1 457=93, 1213/4.1=44, 1214/3531=42, 2.9/1793=36...(19) H GLY 106 - H GLN 101 far 0 78 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 5.50 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.72: H LEU 96 + H GLN 101 OK 72 100 73 100 5.7-5.8 1188/1140=74, 1183/4109=72, 462/2.9=70, 3.0/3367=65...(9) QD PHE 92 - H LEU 89 far 0 77 0 - 6.3-6.6 QD PHE 92 - H GLN 101 far 0 93 0 - 8.3-9.0 Violated in 20 structures by 0.27 A. Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 4.42 A increased from 3.53 A): 2 out of 4 assignments used, quality = 1.00: HA PRO 98 + H GLN 101 OK 100 100 100 100 4.1-4.3 3438=100, 3435/454=56, 3.6/453=51, 3437/467=51...(15) HA LEU 86 + H LEU 89 OK 48 51 98 96 4.4-4.7 3.6/366=45, 3088=43, 408/404=38, 1886/4.0=31...(10) HA GLU 99 - H GLN 101 far 0 96 0 - 5.0-5.1 HA ARG 103 - H GLN 101 far 0 85 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 1 out of 13 assignments used, quality = 0.48: HD3 PRO 112 + H LEU 89 OK 48 51 100 93 3.5-3.9 2.3/3811=55, 411/404=34, 2.3/3813=33, 3758/4.0=25...(8) HA LEU 84 - H LEU 89 far 0 74 0 - 5.4-6.2 HA LEU 93 - H GLN 101 far 0 65 0 - 6.0-6.6 HA ARG 66 - H LEU 89 far 0 64 0 - 6.5-8.0 HA VAL 104 - H GLN 101 far 0 87 0 - 7.2-7.4 HA2 GLY 94 - H GLN 101 far 0 98 0 - 7.3-7.7 HA LEU 62 - H LEU 89 far 0 87 0 - 7.3-8.0 HA LEU 93 - H LEU 89 far 0 51 0 - 8.2-8.7 HA GLU 113 - H LEU 89 far 0 68 0 - 8.4-8.8 HA3 GLY 94 - H LEU 89 far 0 62 0 - 8.6-9.0 HA3 GLY 94 - H GLN 101 far 0 78 0 - 8.8-9.2 HA2 GLY 94 - H LEU 89 far 0 83 0 - 9.6-10.1 HA LYS 80 - H LEU 89 far 0 81 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 100 100 2.7-2.7 2.9=100 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 2 assignments used, quality = 0.99: HB2 PHE 92 + H LEU 89 OK 99 100 100 100 4.9-5.2 3168/3.0=91, 3185/3198=67, 3238/1133=52, ~3192=51...(6) HA CYS 69 - H LEU 89 far 0 90 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.77 A increased from 3.55 A): 1 out of 6 assignments used, quality = 0.98: HA ILE 100 + H GLN 101 OK 98 98 100 100 3.6-3.6 3.6=100 HA PRO 112 - H LEU 89 far 0 62 0 - 4.6-5.2 HA PHE 92 - H LEU 89 far 0 83 0 - 6.9-7.2 HB3 SER 111 - H LEU 89 far 0 84 0 - 7.6-8.6 HA GLN 105 - H GLN 101 far 0 63 0 - 8.1-9.0 HA PHE 92 - H GLN 101 far 0 98 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HE21 GLN 101 OK 100 100 100 100 2.1-4.1 656/1194=76, 3523=71, 4089/3.4=71, 477/1.7=66...(20) Violated in 0 structures by 0.00 A. Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 0 out of 3 assignments used, quality = 0.00: HA PRO 98 + HE21 GLN 101 far 0 100 0 - 6.5-7.2 HA ARG 103 + HE21 GLN 101 far 0 85 0 - 8.3-10.4 HA GLU 99 + HE21 GLN 101 far 0 96 0 - 9.0-9.9 Violated in 20 structures by 1.69 A. Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 1 out of 2 assignments used, quality = 0.79: HA GLN 101 + HE22 GLN 101 OK 79 96 83 100 3.8-5.4 475/1.7=87, 656/3.4=79, 4089/3.4=79, 5.8=64...(17) HD3 PRO 109 - HE22 GLN 101 far 0 68 0 - 7.9-11.5 Violated in 3 structures by 0.06 A. Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 98 + HE22 GLN 101 far 0 100 0 - 6.3-7.7 HA ARG 103 + HE22 GLN 101 far 0 85 0 - 9.6-11.6 Violated in 20 structures by 2.30 A. Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 H ALA 95 - HE22 GLN 101 far 0 97 0 - 4.9-6.0 Violated in 0 structures by 0.00 A. Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 100 100 1.7-1.7 1.7=100 HE22 GLN 105 - HE21 GLN 101 lone 2 81 45 6 2.4-4.7 1231/3291=3, 521/1865=3 Violated in 0 structures by 0.00 A. Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 5.24 A increased from 4.66 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HE21 GLN 101 OK 100 100 100 100 4.5-5.2 4109/1194=87, 4105/3.4=81, 2.9/475=81, 1135/4.6=71...(19) H ALA 116 - HE21 GLN 101 far 0 100 0 - 10.0-11.6 Violated in 2 structures by 0.02 A. Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.50 A increased from 5.41 A): 0 out of 1 assignment used, quality = 0.00: H GLN 101 + HE22 GLN 101 far 0 100 0 - 5.9-6.2 Violated in 20 structures by 0.55 A. Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 97 + H ALA 102 far 0 68 0 - 6.7-7.0 Violated in 20 structures by 2.58 A. Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H ALA 102 OK 98 98 100 100 2.8-2.9 2.9=100 HA PRO 98 - H ALA 102 far 0 83 0 - 3.6-4.1 HA GLU 99 - H ALA 102 far 0 97 0 - 4.1-4.4 Violated in 0 structures by 0.00 A. Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.96: HA GLN 101 + H ALA 102 OK 96 96 100 100 3.5-3.6 3.6=100 HD3 PRO 109 - H ALA 102 far 0 68 0 - 9.6-10.2 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 4 assignments used, quality = 0.96: H ARG 103 + H VAL 104 OK 96 97 100 99 2.5-2.7 239/3.6=42, 226=38, 495/637=32, 3568/3569=29...(18) H ILE 100 - H VAL 104 far 0 100 0 - 5.8-6.1 H TRP 72 - H GLU 41 far 0 62 0 - 7.9-8.4 HZ2 TRP 72 - H GLU 41 far 0 85 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 1 out of 3 assignments used, quality = 1.00: H GLN 107 + H ARG 108 OK 100 100 100 100 2.1-2.6 491=99, 1232/4.4=41, 529/4.8=27, 7.0/500=15...(7) HE21 GLN 107 - H ARG 108 poor 18 73 25 - 3.3-4.3 H SER 111 - H ARG 108 far 0 99 0 - 7.5-7.7 Violated in 0 structures by 0.00 A. Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA VAL 104 + HE22 GLN 107 OK 100 100 100 100 1.8-3.0 489/1.7=78, 3588/2.3=66, 3571=57, 3941/3919=44...(15) HD2 PRO 126 - HE22 GLN 107 far 0 81 0 - 8.5-17.1 Violated in 0 structures by 0.00 A. Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + HE21 GLN 107 OK 100 100 100 100 1.9-2.4 488/1.7=75, 3588/2.3=64, 3.0/1238=55, 3573=49...(14) HD2 PRO 126 - HE21 GLN 107 far 0 63 0 - 9.6-17.5 HA3 GLY 110 - HE21 GLN 107 far 0 71 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.91: H GLY 106 + H GLN 107 OK 91 99 100 92 2.4-2.8 4.5=64, 5.2/1235=32, 4.5/509=30, 524/528=29...(7) H ALA 102 - H GLN 107 far 0 99 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.93: H ARG 108 + H GLN 107 OK 93 99 100 93 2.1-2.6 487=81, 4.4/1232=35, 4.8/529=23, 500/7.0=12...(7) Violated in 0 structures by 0.00 A. Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 100 100 2.4-2.8 4.5=100 HE21 GLN 107 + H GLY 106 OK 69 73 100 93 3.0-4.9 ~503=51, 506/2.5=47, 6.7/490=34, 508/6.0=27...(7) 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 2.6-2.8 4.5=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 2 assignments used, quality = 1.00: H VAL 104 + H GLN 105 OK 100 100 100 100 2.5-2.8 637=100, 2.9/1219=49, 728/3577=35, 486/495=33...(17) H ALA 115 - H GLN 105 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.87: H ARG 103 + H GLN 105 OK 87 87 100 100 3.8-4.1 486/637=73, 3.6/513=57, 3583/1219=47, 1794/1218=41...(16) H ILE 100 - H GLN 105 far 0 95 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HA ALA 102 + HE21 GLN 105 OK 100 100 100 100 3.5-4.6 1591=92, 1588/2.3=85, 1587/3.8=74, 2.1/1223=61...(11) HA PRO 98 - HE21 GLN 105 far 0 63 0 - 6.7-8.2 HA GLU 99 - HE21 GLN 105 far 0 87 0 - 8.6-9.7 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 3 assignments used, quality = 0.98: HA ALA 102 + HE22 GLN 105 OK 98 98 100 100 4.5-5.6 1588/2.3=95, 496/1.7=92, 1587/3.8=87, ~4097=63...(10) HA PRO 98 - HE22 GLN 105 far 0 83 0 - 7.1-8.8 HA GLU 99 - HE22 GLN 105 far 0 97 0 - 9.3-10.6 Violated in 4 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 3.4-3.6 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 100 100 2.3-2.3 3.0=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 1 assignment used, quality = 0.00: HA ALA 102 + H ARG 108 far 0 98 0 - 7.9-8.5 Violated in 20 structures by 4.82 A. Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.75: HA GLN 105 + H ARG 108 OK 75 95 100 79 3.2-4.1 3632/4.3=44, 3638/6.2=29, 3637/6.2=28, 7.0/491=22 HA ILE 100 - H ARG 108 far 0 73 0 - 9.4-9.8 HB3 SER 111 - H ARG 108 far 0 99 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.63: HD2 PRO 109 + H ARG 108 OK 63 78 100 81 3.2-3.4 4.8=54, 2.3/1247=35, 3939/1251=16, 3940/1251=13 Violated in 0 structures by 0.00 A. Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 0 out of 0 assignments used, quality = 0.00: Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 5.06 A increased from 4.76 A): 1 out of 6 assignments used, quality = 0.99: QA GLY 106 + HE22 GLN 107 OK 99 100 100 99 4.0-4.8 506/1.7=75, ~1232=66, 4.3/504=49, 5.3/512=41...(10) HA ALA 115 - HE22 GLN 107 far 0 95 0 - 5.6-7.4 HA GLN 105 - HE22 GLN 107 far 0 73 0 - 6.0-7.1 QA GLY 127 - HE22 GLN 107 far 0 87 0 - 6.9-19.2 QA GLY 121 - HE22 GLN 107 far 0 65 0 - 7.2-8.3 HA ALA 116 - HE22 GLN 107 far 0 71 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.50 A increased from 5.04 A): 1 out of 4 assignments used, quality = 0.99: HA GLN 107 + HE22 GLN 107 OK 99 99 100 100 5.1-5.6 508/1.7=95, 5.6=93, ~1232=68, 4.3/503=63...(7) HA ARG 108 - HE22 GLN 107 far 0 87 0 - 6.1-7.4 HA LEU 122 - HE22 GLN 107 far 0 76 0 - 6.4-7.1 HA ARG 123 - HE22 GLN 107 far 0 99 0 - 8.9-9.9 Violated in 8 structures by 0.04 A. Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 5.25 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.99: QA GLY 106 + HE21 GLN 107 OK 99 100 100 100 3.4-5.2 503/1.7=84, ~1232=70, 4.3/508=61, ~3624=34...(10) HA GLN 105 - HE21 GLN 107 far 16 89 18 - 4.9-6.8 HA ALA 115 - HE21 GLN 107 far 2 83 3 - 5.3-7.2 QA GLY 121 - HE21 GLN 107 far 0 83 0 - 7.6-9.1 QA GLY 127 - HE21 GLN 107 far 0 97 0 - 8.4-20.5 Violated in 0 structures by 0.00 A. Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 5.50 A increased from 4.83 A): 2 out of 2 assignments used, quality = 0.95: HA ARG 103 + HE21 GLN 107 OK 81 100 93 88 4.1-5.7 5.4/489=59, 6.6/1238=42, 4.9/1240=33, ~1243=22 HA LEU 118 + HE21 GLN 107 OK 75 99 78 97 4.9-6.9 3.0/1239=79, 887/3915=76, 3.8/3920=40 Violated in 0 structures by 0.00 A. Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.79 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.97: HA GLN 107 + HE21 GLN 107 OK 97 99 100 98 3.7-4.6 504/1.7=62, 5.6=61, ~1232=53, 4.3/506=46...(9) HA ARG 108 - HE21 GLN 107 far 0 87 0 - 5.3-6.3 HA LEU 122 - HE21 GLN 107 far 0 76 0 - 7.2-8.5 HA ARG 123 - HE21 GLN 107 far 0 99 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.99: H GLN 105 + H GLN 107 OK 99 99 100 100 4.1-4.6 3.6/1235=77, 3.6/528=74, 4.5/490=65, 1216/6.8=40...(9) Violated in 0 structures by 0.00 A. Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 100 100 1.7-1.7 1.7=100 QD PHE 92 - HE21 GLN 107 far 0 90 0 - 9.4-10.9 HZ PHE 92 - HE21 GLN 107 far 0 97 0 - 9.7-11.5 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 1 assignment used, quality = 0.89: H GLN 105 + HE22 GLN 107 OK 89 92 100 97 4.6-5.5 3.6/488=80, 5.3/503=52, 4.4/1243=41, 509/6.7=24...(7) Violated in 1 structures by 0.00 A. Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 102 + H GLN 105 OK 98 98 100 100 3.4-3.8 1594=69, 1587/1216=63, 3.6/495=46, 2.1/1218=42...(12) HA PRO 98 - H GLN 105 far 0 83 0 - 8.1-8.8 HA GLU 99 - H GLN 105 far 0 97 0 - 8.3-8.7 Violated in 1 structures by 0.00 A. Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 100 100 2.7-2.8 3.0=100 QA GLY 106 - H GLN 105 far 0 65 0 - 4.5-4.7 QA GLY 127 - H GLN 105 far 0 97 0 - 8.1-21.1 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 2 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 100 100 3.5-3.5 3.6=100 HA2 GLY 94 - H GLN 105 far 0 95 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.79: HA GLN 101 + H GLN 105 OK 79 85 95 99 3.9-4.6 738/637=66, 3501/1219=62, 244/495=39, 5.4/513=39...(7) HD3 PRO 109 - H GLN 105 far 0 85 0 - 5.2-6.0 Violated in 2 structures by 0.02 A. Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 1 out of 4 assignments used, quality = 0.83: HA GLN 105 + HE21 GLN 105 OK 83 83 100 100 2.1-4.4 5.2=87, 460/2.3=82, ~1215=54, ~3605=53...(6) HA ILE 100 - HE21 GLN 105 far 0 89 0 - 6.9-7.8 QA GLY 127 - HE21 GLN 105 far 0 68 0 - 9.5-21.9 HA PHE 92 - HE21 GLN 105 far 0 100 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.78: HD3 ARG 108 + HE21 GLN 105 OK 78 99 100 79 3.8-5.6 3637/517=67, 3640/7.3=36 Violated in 11 structures by 0.03 A. Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 1 out of 4 assignments used, quality = 0.95: HA GLN 105 + HE22 GLN 105 OK 95 95 100 100 2.6-4.1 5.2=100 HA ILE 100 - HE22 GLN 105 far 0 73 0 - 7.7-8.5 HA PRO 112 - HE22 GLN 105 far 0 99 0 - 8.9-10.2 HA PHE 92 - HE22 GLN 105 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.88: HA LEU 93 + HE22 GLN 105 OK 88 97 98 92 4.9-5.8 881/1231=73, 3.9/1230=71 HA3 GLY 94 - HE22 GLN 105 far 0 92 0 - 7.4-8.1 Violated in 17 structures by 0.08 A. Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 102 + H GLY 106 OK 98 98 100 100 4.9-5.2 1587/4.0=83, 513/4.5=74, 1588/4.3=71, 1586/5.2=56...(7) HA GLU 99 - H GLY 106 far 0 97 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 3 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 100 100 3.4-3.5 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 100 100 2.2-2.2 2.5=100 QA GLY 127 - H GLY 106 far 0 100 0 - 7.7-21.8 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 2 assignments used, quality = 0.82: HA VAL 104 + H GLY 106 OK 82 85 100 97 3.6-3.8 528/490=76, 6.9=47, 3588/6.7=34, ~3609=33...(6) QA GLY 128 - H GLY 106 far 0 78 0 - 9.8-21.5 Violated in 0 structures by 0.00 A. Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 1 out of 2 assignments used, quality = 0.95: HA GLN 107 + H GLN 107 OK 95 95 100 100 2.8-2.9 2.9=100 HA ARG 108 - H GLN 107 far 0 71 0 - 4.3-4.8 Violated in 0 structures by 0.00 A. Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 102 + H GLN 107 far 0 99 0 - 7.3-7.8 Violated in 20 structures by 3.45 A. Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 106 + H GLN 107 OK 83 83 100 100 2.7-2.8 2.5=100 HA GLN 105 - H GLN 107 far 0 100 0 - 3.8-4.7 QA GLY 127 - H GLN 107 far 0 100 0 - 8.7-22.3 QA GLY 121 - H GLN 107 far 0 100 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 1 out of 3 assignments used, quality = 0.83: HA VAL 104 + H GLN 107 OK 83 85 100 98 3.0-3.7 2.3/1235=73, 3.6/509=41, 3588/1232=40, 524/490=35...(10) QA GLY 128 - H GLN 107 far 0 78 0 - 8.3-21.9 HA3 GLY 110 - H GLN 107 far 0 100 0 - 9.8-10.3 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 = 0.93: HD3 PRO 109 + H GLN 107 OK 93 97 100 95 4.2-4.8 4.8/491=61, 3616/3.2=60, 1.8/3707=32, 3708=24...(8) Violated in 1 structures by 0.00 A. Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.50 A increased from 5.32 A): 1 out of 1 assignment used, quality = 0.70: QD ARG 103 + H GLN 107 OK 70 87 100 81 4.1-5.6 6.1/1235=53, 7.2/528=39, 7.6/509=32 Violated in 7 structures by 0.01 A. Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 1 out of 2 assignments used, quality = 0.89: H VAL 119 + H LEU 118 OK 89 100 100 89 2.6-2.7 1313/3921=28, 1311/3.9=26, 4.6=23, 1310/3.9=21...(14) H VAL 119 - H ARG 123 far 0 46 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H VAL 119 OK 100 100 100 100 2.5-2.8 599=100, 807/1312=38, 3968/3967=36, 806/3979=35...(14) 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 2 assignments used, quality = 0.99: H ALA 116 + H ALA 117 OK 99 100 100 99 2.5-2.6 631=85, 1662/1294=52, 1693/1695=34, 982/1295=26...(16) H GLN 59 - H ALA 117 far 0 85 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 1 out of 2 assignments used, quality = 0.93: H GLU 114 + H ALA 115 OK 93 100 100 94 2.5-2.9 1277/3859=33, 4.6=25, 535/564=23, 1276/1281=21...(15) H LEU 118 - H ALA 115 far 0 100 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 1 out of 2 assignments used, quality = 0.99: H GLU 113 + H GLU 114 OK 99 99 100 100 2.5-2.6 536=86, 3827/1280=36, 564/534=34, 4.0/3828=32...(20) H GLY 110 - H GLU 114 far 0 100 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H GLU 113 OK 100 100 100 100 2.5-2.6 535=99, 1280/3827=41, 534/564=39, 3828/3829=36...(21) H LEU 118 - H GLU 113 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 1 out of 2 assignments used, quality = 0.99: H GLY 110 + H SER 111 OK 99 100 100 99 2.5-2.7 538=81, 3.6/553=33, 3.9/1261=32, 559/2.9=25...(18) H GLU 113 - H SER 111 far 0 99 0 - 5.1-5.5 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 2 assignments used, quality = 0.99: H SER 111 + H GLY 110 OK 99 99 100 100 2.5-2.7 537=99, 553/3.6=38, 1261/3.9=37, 2.9/559=29...(18) H GLN 107 - H GLY 110 far 0 92 0 - 7.5-8.2 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 2 assignments used, quality = 0.00: H GLU 114 + H GLY 110 far 0 100 0 - 6.4-6.7 H LEU 118 + H GLY 110 far 0 98 0 - 8.5-9.0 Violated in 20 structures by 1.26 A. Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.48 A increased from 5.16 A): 1 out of 1 assignment used, quality = 0.94: H ALA 115 + H GLY 110 OK 94 95 100 100 5.0-5.5 566/537=84, 1283/3.9=82, 573/3.6=64, 3704/3.9=58...(14) Violated in 1 structures by 0.00 A. Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.50 A increased from 4.00 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + H SER 111 OK 100 100 100 100 4.1-4.3 563=100, 534/566=74, 3.4/3857=73, 3869/1259=60...(12) H LEU 118 - H SER 111 far 0 100 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H SER 111 OK 100 100 100 100 3.6-3.9 566=100, 3859/3857=62, 1284/1263=57, 534/563=57...(17) H GLN 91 - H SER 111 far 0 73 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 1 out of 2 assignments used, quality = 1.00: H ALA 115 + H GLU 113 OK 100 100 100 100 4.1-4.4 564=100, 534/535=83, 567/2.9=57, 3804/3.6=55...(18) H GLN 91 - H GLU 113 far 0 73 0 - 9.1-9.8 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 3 assignments used, quality = 1.00: H ALA 116 + H GLU 113 OK 100 100 100 100 4.8-4.9 634=100, 975/2.9=90, 565/564=78, 1662/1663=72...(15) H LEU 89 - H GLU 113 far 0 100 0 - 6.4-6.9 H GLN 59 - H GLU 113 far 0 85 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 113 OK 100 100 100 100 4.1-4.5 2.9/550=75, 3732/549=68, 2.9/3725=63, 572/535=51...(11) Violated in 1 structures by 0.00 A. Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 100 100 2.8-2.9 2.9=100 HD3 PRO 112 - H GLU 113 far 0 100 0 - 3.8-3.9 HA LEU 62 - H GLU 113 far 0 83 0 - 6.5-7.7 HA3 GLY 110 - H GLU 113 far 0 87 0 - 7.9-8.3 HA ARG 66 - H GLU 113 far 0 100 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 1 out of 5 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 100 100 3.5-3.6 3.6=100 HB3 SER 111 - H GLU 113 far 5 92 5 - 4.1-4.6 HA GLN 59 - H GLU 113 far 0 76 0 - 7.5-8.2 HA PHE 92 - H GLU 113 far 0 93 0 - 8.7-9.4 HA GLN 82 - H GLU 113 far 0 68 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.98: HD2 PRO 112 + H GLU 113 OK 98 99 100 99 2.6-2.7 2.3/3814=44, 3771/1268=43, 3815=42, 3763/550=40...(15) HA ALA 63 - H GLU 113 far 0 71 0 - 8.5-10.2 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 1 assignment used, quality = 0.99: HB2 SER 111 + H GLU 113 OK 99 100 100 99 2.5-4.1 3736=69, 1.8/3725=56, 2.9/545=49, 3763/549=46...(10) Violated in 2 structures by 0.01 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 2.9-2.9 2.9=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 3.9-4.1 2.3/1261=74, 3.6/537=65, 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 3 assignments used, quality = 0.99: HB2 SER 111 + H SER 111 OK 99 100 100 99 3.4-3.7 4.0=81, 1.8/557=69, 3734/4.8=32, 3728/4.8=32...(8) HA ARG 108 - H SER 111 far 0 100 0 - 6.0-6.3 HA GLN 107 - H SER 111 far 0 90 0 - 9.8-10.1 Violated in 1 structures by 0.00 A. Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 114 + H SER 111 far 0 100 0 - 5.6-5.9 HA GLU 85 + H SER 111 far 0 98 0 - 7.3-8.2 Violated in 20 structures by 1.53 A. Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 100 100 100 100 2.6-2.7 4.0=92, 1.8/554=79, 3722/3.5=41, 3739/1261=35...(9) HA PRO 112 - H SER 111 far 0 93 0 - 5.0-5.1 HA GLN 105 - H SER 111 far 0 83 0 - 8.8-9.8 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 4 assignments used, quality = 1.00: HA3 GLY 110 + H SER 111 OK 100 100 100 100 3.2-3.2 3.5=100 HD3 PRO 112 - H SER 111 far 0 97 0 - 4.9-5.0 HA GLU 113 - H SER 111 far 0 87 0 - 7.2-7.4 HA VAL 104 - H SER 111 far 0 85 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.90: HA SER 111 + H GLY 110 OK 90 90 100 100 4.9-5.0 2.9/537=96, 5.7=74, ~3722=44, 3737/1258=36...(6) Violated in 0 structures by 0.00 A. Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.64 A increased from 3.06 A): 1 out of 1 assignment used, quality = 0.97: HA PRO 109 + H GLY 110 OK 97 97 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.90: HA2 GLY 110 + H GLY 110 OK 90 90 100 100 2.3-2.4 3.0=100 HA ARG 108 - H GLY 110 poor 13 85 35 43 3.5-3.9 5.7/1254=20, 5.7/1256=18, 6.7=13 HB2 SER 111 - H GLY 110 far 0 95 0 - 5.9-6.3 Violated in 0 structures by 0.00 A. Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 1 out of 4 assignments used, quality = 1.00: HA3 GLY 110 + H GLY 110 OK 100 100 100 100 2.9-2.9 3.0=100 HD3 PRO 112 - H GLY 110 far 0 97 0 - 6.8-7.0 HA VAL 104 - H GLY 110 far 0 85 0 - 7.1-7.8 HA GLU 113 - H GLY 110 far 0 87 0 - 9.3-9.7 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 1 assignment used, quality = 1.00: H SER 111 + H GLU 114 OK 100 100 100 100 4.1-4.3 541=94, 566/534=71, 3857/3.4=71, 1259/3869=57...(12) Violated in 0 structures by 0.00 A. Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.41 A increased from 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 115 OK 100 100 100 100 4.1-4.4 543=96, 535/534=80, 3.6/3804=56, 2.9/567=56...(18) H GLY 110 - H ALA 115 far 0 97 0 - 5.0-5.5 Violated in 0 structures by 0.00 A. Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 1 out of 3 assignments used, quality = 1.00: H ALA 116 + H ALA 115 OK 100 100 100 100 2.6-2.7 630=87, 982/2.9=50, 2.9/1285=31, 3874/3.6=29...(18) H LEU 89 - H ALA 115 far 0 100 0 - 8.4-8.8 H GLN 59 - H ALA 115 far 0 85 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + H ALA 115 OK 100 100 100 100 3.6-3.9 542=86, 3857/3859=57, 563/534=52, 1263/1284=52...(17) H GLN 107 - H ALA 115 far 0 99 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.83 A increased from 4.07 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 113 + H ALA 115 OK 100 100 100 100 4.5-4.8 3.6/534=87, 2.9/564=74, 3842/1285=67, 5.3/3859=53...(16) HD3 PRO 112 - H ALA 115 far 0 100 0 - 5.9-6.1 HA3 GLY 110 - H ALA 115 far 0 87 0 - 6.7-7.0 HA VAL 104 - H ALA 115 far 0 100 0 - 7.5-8.2 HA LEU 62 - H ALA 115 far 0 83 0 - 8.8-9.7 Violated in 1 structures by 0.00 A. Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 85 - H ALA 115 far 0 90 0 - 8.4-8.9 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 5 assignments used, quality = 0.95: HA ALA 115 + H ALA 115 OK 95 95 100 100 2.8-2.8 2.9=100 HA ALA 116 - H ALA 115 far 0 71 0 - 5.2-5.3 HA LEU 89 - H ALA 115 far 0 93 0 - 6.0-6.3 HA GLN 59 - H ALA 115 far 0 99 0 - 8.4-9.1 HA GLN 105 - H ALA 115 far 0 73 0 - 9.6-10.3 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 2 assignments used, quality = 0.97: HA GLU 114 + H GLU 114 OK 97 97 100 100 2.8-2.9 3.0=100 HA GLU 85 - H GLU 114 far 0 73 0 - 7.4-8.0 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 4 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 100 100 3.5-3.5 3.6=100 HD3 PRO 112 - H GLU 114 far 0 96 0 - 5.3-5.5 HA3 GLY 110 - H GLU 114 far 0 71 0 - 7.0-7.2 HA LEU 62 - H GLU 114 far 0 95 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 1 out of 1 assignment used, quality = 1.00: HA SER 111 + H GLU 114 OK 100 100 100 100 4.6-4.8 2.9/563=80, 545/535=73, 4.8/3803=47, ~3857=45...(13) Violated in 0 structures by 0.00 A. Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 5.26 A increased from 4.43 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + H ALA 115 OK 100 100 100 100 4.8-5.2 2.3/1283=99, 2.3/3704=93, 3856/3859=77, 553/566=72...(13) Violated in 0 structures by 0.00 A. Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.84 A increased from 2.52 A): 1 out of 2 assignments used, quality = 0.86: H LEU 118 + H ALA 117 OK 86 100 100 87 2.6-2.7 1694/1695=48, 4.5=25, 3912/1293=22, 3916/1297=21...(11) H GLU 114 - H ALA 117 far 0 98 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 5.31 A increased from 4.25 A): 1 out of 5 assignments used, quality = 0.71: HA GLU 113 + H ALA 117 OK 71 71 100 100 4.9-5.2 1623/1294=94, 975/533=90, 5.4/577=61, 5.3/1292=51...(8) QA GLY 128 - H ALA 117 far 0 92 0 - 7.6-22.7 HD3 PRO 58 - H ALA 117 far 0 99 0 - 7.7-8.0 HA VAL 104 - H ALA 117 far 0 68 0 - 8.2-9.0 HD3 PRO 112 - H ALA 117 far 0 89 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 2 out of 3 assignments used, quality = 0.99: HA ALA 116 + H ALA 117 OK 96 96 100 100 3.5-3.5 3.6=100 HA ALA 115 + H ALA 117 OK 71 73 98 99 3.8-4.0 3.6/533=58, 2.1/1295=48, 3895/574=37, 5.0/1294=36...(13) HA LEU 89 - H ALA 117 far 0 76 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.69: HA GLU 114 + H ALA 117 OK 69 73 100 95 3.3-3.6 2062/1296=61, 2.5/1292=41, 3874/533=33, 5.0/1295=26...(8) HD2 PRO 58 - H ALA 117 far 0 83 0 - 7.6-8.0 HD2 PRO 112 - H ALA 117 far 0 78 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 100 100 2.8-2.9 2.9=100 HA3 GLY 57 - H ALA 117 far 0 81 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 1 out of 1 assignment used, quality = 0.83: H ARG 44 + H ALA 42 OK 83 87 100 95 3.8-4.2 160/3.6=61, 121/4.7=49, 716/5.8=36, 5.9/700=35...(8) Violated in 0 structures by 0.00 A. Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 4 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 100 100 2.8-2.9 3.0=100 HA3 GLY 39 - H ALA 42 far 2 97 3 - 3.2-4.8 HA ALA 43 - H ALA 42 far 0 100 0 - 5.1-5.5 HA LEU 68 - H ALA 42 far 0 92 0 - 8.6-10.3 Violated in 0 structures by 0.00 A. Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + H VAL 119 OK 99 99 100 100 4.4-4.8 3973/1312=86, 2.2/627=68, 131=67, 3977/3979=61...(11) Violated in 0 structures by 0.00 A. Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.82 A increased from 3.60 A): 2 out of 4 assignments used, quality = 0.98: HA ALA 115 + H VAL 119 OK 89 99 95 95 3.7-4.2 586/531=61, 3942/1313=58, 3937/4.9=34, 3888/5.3=30...(6) HA ALA 116 + H VAL 119 OK 78 87 100 90 3.6-3.8 3883/3969=28, 3960/3967=27, 624/599=26, 3892/627=25...(11) HA GLN 59 - H VAL 119 far 0 95 0 - 8.4-9.2 QA GLY 106 - H VAL 119 far 0 98 0 - 9.4-10.6 Violated in 0 structures by 0.00 A. Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.92: HA LEU 118 + H VAL 119 OK 92 92 100 100 3.5-3.6 3.6=100 HA ARG 103 - H VAL 119 far 0 71 0 - 9.0-10.0 HA3 GLY 57 - H VAL 119 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 1 out of 7 assignments used, quality = 0.98: HA ALA 115 + H LEU 118 OK 98 99 100 99 3.4-3.6 3895=81, 3942/3921=52, 3937/3916=47, 3888/3912=42...(10) HA ALA 116 - H LEU 118 far 0 87 0 - 4.7-4.9 QA GLY 127 - H ARG 123 far 0 27 0 - 7.9-12.9 HA ALA 116 - H ARG 123 far 0 35 0 - 8.2-8.8 HA GLN 59 - H LEU 118 far 0 95 0 - 9.0-9.6 HA ALA 115 - H ARG 123 far 0 45 0 - 9.5-10.1 QA GLY 106 - H LEU 118 far 0 98 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 100 100 2.2-3.6 3.6=100 HA2 GLY 57 - H GLY 127 far 0 83 0 - 8.6-19.6 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 2 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 - 5.2-13.9 Violated in 0 structures by 0.00 A. Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: H ARG 124 + H GLU 125 OK 95 99 98 98 1.8-4.0 2.9/605=72, 590=68, 1338/4.4=41, 1337/1334=40...(8) Violated in 3 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 1.8-4.0 589=99, 605/2.9=85, 4.4/1338=53, 1334/1337=53...(8) 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 = 0.83: H ARG 123 + H ARG 124 OK 83 96 88 99 2.5-4.3 609=84, 2.9/608=39, 1301/5.2=31, 1300/4.0=30...(15) H LEU 118 - H ARG 124 far 0 89 0 - 10.0-12.1 Violated in 4 structures by 0.09 A. Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.98: H GLY 121 + H LEU 122 OK 98 100 100 99 2.3-2.5 617=82, 1318/1324=30, 597/594=29, 1319/1326=26...(14) H VAL 104 - H LEU 122 far 0 100 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 1 out of 2 assignments used, quality = 0.94: H ARG 123 + H LEU 122 OK 94 96 100 98 2.3-2.5 603=75, 3985/3.0=34, 3989/1324=29, 1302/3991=29...(14) H LEU 118 - H LEU 122 far 0 89 0 - 5.7-5.9 Violated in 0 structures by 0.00 A. Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H LEU 122 OK 100 100 100 100 3.9-4.1 597/592=82, 3.6/616=69, 2.9/614=62, 3614/2.5=61...(12) Violated in 0 structures by 0.00 A. Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 1 out of 1 assignment used, quality = 1.00: H ASP 120 + H GLY 121 OK 100 100 100 100 2.5-2.6 597=100, 1494/1493=45, 1496/1495=43, 594/592=36...(16) Violated in 0 structures by 0.00 A. Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + H ASP 120 OK 98 100 100 99 2.5-2.6 596=79, 1493/1494=39, 1495/1496=36, 592/594=30...(15) H ALA 115 - H ASP 120 far 0 73 0 - 8.0-8.2 H VAL 104 - H ASP 120 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 1 out of 1 assignment used, quality = 0.99: H VAL 119 + H ASP 120 OK 99 100 100 99 2.5-2.8 532=91, 3969/807=35, 3967/3968=33, 3979/806=33...(14) Violated in 0 structures by 0.00 A. Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 1 out of 4 assignments used, quality = 0.99: HA GLU 54 + H ALA 55 OK 99 99 100 100 3.4-3.5 3.6=100 HD2 PRO 97 - H ALA 55 far 0 83 0 - 7.7-8.7 HD3 PRO 58 - H ALA 55 far 0 76 0 - 7.9-8.1 HD2 PRO 126 - H ALA 55 far 0 90 0 - 9.9-19.1 Violated in 0 structures by 0.00 A. Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 0 assignments used, quality = 0.00: Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 1 out of 4 assignments used, quality = 1.00: H LEU 122 + H ARG 123 OK 100 100 100 100 2.3-2.5 593=96, 3.0/3985=48, 3991/1302=36, 1326/4.6=33...(14) H LEU 122 - H LEU 118 far 0 46 0 - 5.7-5.9 HE21 GLN 59 - H LEU 118 far 0 22 0 - 5.9-7.1 HE21 GLN 59 - H ARG 123 far 0 60 0 - 8.1-9.7 Violated in 0 structures by 0.00 A. Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.71: HA GLU 125 + H GLU 125 OK 71 71 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.86: HA ARG 124 + H GLU 125 OK 86 97 100 89 2.1-3.3 3.6=67, 2.9/589=38, 573/4.5=27, 5.8/1334=15 Violated in 2 structures by 0.01 A. Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 5.05 A increased from 4.75 A): 1 out of 3 assignments used, quality = 0.81: HD2 PRO 126 + H GLU 125 OK 81 81 100 100 2.7-4.8 4.8=100 HA GLU 54 - H GLU 125 far 0 57 0 - 7.7-13.1 HD3 PRO 58 - H GLU 125 far 0 93 0 - 8.6-13.7 Violated in 0 structures by 0.00 A. Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.97: HA ARG 123 + H ARG 124 OK 90 93 100 96 2.1-3.5 3.6=81, 2.9/591=44, 4033/5.2=21, 4034/5.2=21...(10) HA ARG 124 + H ARG 124 OK 68 68 100 100 2.3-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 4.02 A increased from 3.57 A): 1 out of 3 assignments used, quality = 0.94: H ARG 124 + H ARG 123 OK 94 99 95 100 2.5-4.3 591=95, 608/2.9=41, 5.2/1301=36, 4.0/1300=34...(15) H ARG 108 - H LEU 118 far 0 43 0 - 8.0-8.5 H ARG 124 - H LEU 118 far 0 45 0 - 10.0-12.1 Violated in 3 structures by 0.06 A. Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.97: HA ASP 120 + H ARG 123 OK 97 99 100 98 3.5-3.8 4031/3.4=57, 4035/1301=51, 614/593=49, 4027/612=45...(10) HA GLU 125 - H ARG 123 far 0 85 0 - 5.5-8.9 HA ASP 120 - H LEU 118 far 0 45 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 2 out of 7 assignments used, quality = 0.94: HA ARG 123 + H ARG 123 OK 92 92 100 100 2.7-2.9 2.9=100 HA LEU 122 + H ARG 123 OK 28 100 30 95 3.2-3.4 3.6=58, 3.0/593=44, 564/1302=31, 3.0/1884=25...(11) HA LEU 122 - H LEU 118 far 0 46 0 - 8.1-8.5 HA GLN 107 - H LEU 118 far 0 37 0 - 8.6-9.6 HB2 SER 111 - H LEU 118 far 0 46 0 - 8.7-10.4 HA ARG 108 - H LEU 118 far 0 46 0 - 8.8-9.3 HA ARG 123 - H LEU 118 far 0 38 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.87 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 99 99 100 100 3.3-4.8 2.5/1301=93, 5.1=88, 2.5/3563=78, 4027/610=68...(15) QD ARG 123 - H LEU 118 far 0 45 0 - 7.5-9.3 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 2 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 100 100 2.9-2.9 3.0=100 HA ARG 123 - H LEU 122 far 0 99 0 - 4.6-5.0 Violated in 0 structures by 0.00 A. Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.68 A increased from 4.41 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H LEU 122 OK 100 100 100 100 4.1-4.5 3.6/592=80, 2.9/594=68, 610/593=67, 3.0/1323=52...(18) HA GLU 125 - H LEU 122 far 0 68 0 - 5.7-10.9 Violated in 0 structures by 0.00 A. Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.96: QA GLY 121 + H LEU 122 OK 96 96 100 100 2.8-2.8 2.5=100 QA GLY 127 - H LEU 122 far 0 100 0 - 7.0-15.1 HA ALA 115 - H LEU 122 far 0 63 0 - 8.0-8.3 QA GLY 106 - H LEU 122 far 0 95 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + H LEU 122 OK 99 100 100 100 3.1-3.6 4006/3995=55, 4002/1324=50, 3963=49, 621/592=41...(13) Violated in 0 structures by 0.00 A. Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + H GLY 121 OK 100 100 100 100 2.3-2.5 592=100, 1324/1318=35, 594/597=34, 1326/1319=31...(14) HE21 GLN 59 - H GLY 121 far 0 60 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H GLY 121 OK 99 99 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 1 out of 2 assignments used, quality = 0.95: HA LEU 118 + H GLY 121 OK 95 99 100 96 3.2-3.4 1857=65, 4004/1318=28, 4.6/1320=28, 3.0/3907=27...(11) HA3 GLY 57 - H GLY 121 far 0 99 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 1 out of 4 assignments used, quality = 0.83: QA GLY 121 + H GLY 121 OK 83 83 100 100 2.2-2.3 2.5=100 HA ALA 115 - H GLY 121 far 0 83 0 - 7.5-7.8 QA GLY 127 - H GLY 121 far 0 97 0 - 7.6-16.0 HA GLN 59 - H GLY 121 far 0 100 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H GLY 121 OK 100 100 100 100 4.1-4.4 3.6/597=77, 616/592=74, 4002/1318=51, 3.2/1321=46...(16) Violated in 0 structures by 0.00 A. Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.99: HA ASP 120 + H ASP 120 OK 99 99 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.30 A increased from 4.05 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 116 + H ASP 120 OK 96 100 100 96 4.0-4.3 1759/806=57, 3960/3968=48, 5.4/625=39, 3959/807=36...(7) HA ALA 115 - H ASP 120 far 0 89 0 - 6.3-6.6 Violated in 1 structures by 0.00 A. Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.79 A increased from 3.57 A): 1 out of 1 assignment used, quality = 0.78: HA ALA 117 + H ASP 120 OK 78 87 100 90 3.5-3.7 3900/1496=47, 3899/4.1=39, 3905=34, 5.4/624=27...(8) Violated in 0 structures by 0.00 A. Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 1.00: HA ASP 120 + H VAL 119 OK 100 100 100 100 5.1-5.4 2.9/599=99, 5.9=80, 1761/3979=72, 5.8/1312=65...(8) HA GLU 125 - H VAL 119 far 0 68 0 - 9.9-14.6 Violated in 0 structures by 0.00 A. Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 5.24 A increased from 4.66 A): 1 out of 5 assignments used, quality = 0.71: HZ PHE 92 + H VAL 119 OK 71 71 100 100 4.7-5.1 3972/1312=90, 2.2/582=83, 3976/3979=75, 3966/3967=60...(10) HE22 GLN 107 - H VAL 119 far 0 89 0 - 5.6-6.9 HE22 GLN 59 - H VAL 119 far 0 100 0 - 5.6-7.0 QD PHE 92 - H VAL 119 far 0 100 0 - 6.6-6.9 H LEU 96 - H VAL 119 far 0 87 0 - 10.0-10.8 Violated in 0 structures by 0.00 A. Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.50 A increased from 5.33 A): 2 out of 3 assignments used, quality = 1.00: HZ PHE 92 + H ASP 120 OK 100 100 100 100 5.0-5.4 181/806=84, 174/807=83, 117/624=76, 3966/3968=68...(6) HE22 GLN 59 + H ASP 120 OK 25 65 85 45 4.8-5.9 868/625=31, 855/8.0=20 HE22 GLN 107 - H ASP 120 far 0 95 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 0 assignments used, quality = 0.00: Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 1 out of 4 assignments used, quality = 1.00: H ALA 115 + H ALA 116 OK 100 100 100 100 2.6-2.7 565=100, 2.9/982=55, 1285/2.9=35, 3.6/3874=33...(18) H ARG 70 - H LEU 68 far 0 65 0 - 3.9-4.5 H GLY 121 - H ALA 116 far 0 90 0 - 7.8-8.1 H VAL 104 - H ALA 116 far 0 90 0 - 9.8-10.2 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 3 assignments used, quality = 1.00: H ALA 117 + H ALA 116 OK 100 100 100 100 2.5-2.6 533=100, 1294/1662=57, 1695/1693=39, 1295/982=30...(16) H ALA 61 - H ALA 116 far 0 73 0 - 8.8-9.4 H GLY 94 - H ALA 116 far 0 97 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + H ALA 116 OK 100 100 100 100 4.8-4.9 544=87, 2.9/975=86, 564/565=73, 1663/1662=67...(15) H GLY 110 - H ALA 116 far 0 99 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 100 100 1.7-1.7 1.7=100 Violated in 0 structures by 0.00 A. Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 2 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 5 93 5 - 2.2-5.9 Violated in 0 structures by 0.00 A. Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 1 out of 2 assignments used, quality = 1.00: H GLN 105 + H VAL 104 OK 100 100 100 100 2.5-2.8 494=97, 1219/2.9=48, 3577/728=34, 495/486=32...(17) H GLY 39 - H GLU 41 far 0 85 0 - 3.9-5.9 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 1 assignment used, quality = 0.97: HA2 GLY 39 + H GLY 39 OK 97 97 100 100 2.3-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 1 out of 4 assignments used, quality = 0.99: HA3 GLY 39 + H GLY 39 OK 99 99 100 100 2.3-2.9 2.9=100 HA ALA 42 - H GLY 39 far 0 97 0 - 5.5-7.7 HA ALA 43 - H GLY 39 far 0 78 0 - 7.0-8.6 HA LEU 68 - H GLY 39 far 0 100 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.82 A increased from 3.60 A): 1 out of 1 assignment used, quality = 0.75: QD PRO 38 + H GLY 39 OK 75 81 100 93 2.6-3.7 2.0/2529=54, 5.0=44, 4.4/642=31, 1476/643=30...(7) Violated in 0 structures by 0.00 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 3.5-4.5 1559=79, 1506/2.9=77, ~1556=52, ~1557=51...(15) Violated in 5 structures by 0.03 A. Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.85: HB2 ASP 37 + H GLY 39 OK 85 87 100 98 2.1-3.6 1.8/643=77, 4.4/640=66, 1550/641=49, 1498/4.8=44 HB3 TRP 72 - H GLY 39 far 0 97 0 - 6.4-8.7 Violated in 0 structures by 0.00 A. Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + H GLY 39 OK 98 100 100 98 3.1-4.4 1.8/642=84, 1476/640=70, 6.0/2529=38, 7.7=29 Violated in 1 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 2 assignments used, quality = 0.99: HB2 PRO 38 + H GLY 39 OK 99 99 100 100 3.9-4.7 3.9=100 HG2 PRO 40 - H GLY 39 far 0 99 0 - 5.4-6.5 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 1.9-4.1 2.0/640=85, 2529=84, 1526/646=44, ~1503=34...(8) HB3 PRO 38 + H GLY 39 OK 63 63 100 100 2.8-4.3 3.9=100 HB2 GLU 41 - H GLY 39 far 0 100 0 - 4.6-8.3 Violated in 0 structures by 0.00 A. Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 42 + H GLY 39 OK 98 99 100 98 3.2-4.6 1504/2.9=69, 1510/2.9=61, 1517/3.9=57, 1526/4.8=52...(6) Violated in 1 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 4.5-4.9 54=87, 226/4.0=68, 52/128=55, 1842/2.9=52...(7) HZ PHE 47 - H ARG 44 far 0 100 0 - 9.2-9.9 Violated in 0 structures by 0.00 A. Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 5.50 A increased from 4.98 A): 1 out of 2 assignments used, quality = 0.94: HD1 TRP 72 + HE ARG 44 OK 94 97 98 99 5.4-5.8 226/4.7=68, 1832/2.9=64, ~253=54, ~1836=48...(7) HZ PHE 47 - HE ARG 44 far 0 99 0 - 6.6-11.4 Violated in 19 structures by 0.12 A. Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 0 assignments used, quality = 0.00: Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.49 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.80: HA GLU 41 + HE ARG 44 OK 80 100 100 80 2.0-5.2 52/648=47, 128/6.9=39, 130/7.0=38 Violated in 0 structures by 0.00 A. Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 100 100 2.3-2.9 2.9=100 QD ARG 74 - HE ARG 44 far 0 96 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.87: HD3 ARG 44 + HE ARG 44 OK 87 87 100 100 2.3-2.8 2.9=100 HB2 CYS 69 - HE ARG 44 far 0 71 0 - 6.2-12.0 HB3 PHE 50 - HE ARG 44 far 0 96 0 - 9.3-14.1 Violated in 0 structures by 0.00 A. Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 40 + HE ARG 44 far 2 65 3 - 5.7-8.4 HB2 MET 83 + HE ARG 44 far 0 83 0 - 9.6-14.0 HB2 PRO 38 + HE ARG 44 far 0 65 0 - 9.8-15.2 Violated in 20 structures by 1.47 A. Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.84 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 2.1-3.8 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 1 assignment used, quality = 0.00: Violated in 20 structures by 2.82 A. Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + HE ARG 44 OK 83 83 100 100 3.0-3.8 4.0=100 QD2 LEU 65 - HE ARG 44 far 0 68 0 - 7.2-12.2 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 5.0-5.2 3.0/397=94, 3.0/662=79, 4.8/664=77, 6.3=59...(14) Violated in 3 structures by 0.01 A. Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.81: HA ARG 46 + H ARG 46 OK 81 81 100 100 2.8-2.9 3.0=100 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 3.5-3.6 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 3 assignments used, quality = 1.00: QD ARG 46 + H ARG 46 OK 100 100 100 100 2.1-3.7 2.1/664=91, 2.1/1961=63, 1170/3.0=60, 1962=55...(15) HB2 PHE 47 - H ARG 46 far 0 81 0 - 5.3-5.5 HB2 PHE 50 - H ARG 46 far 0 99 0 - 7.4-8.1 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 2 assignments used, quality = 0.88: HB3 PHE 47 + H ARG 46 OK 88 89 100 99 4.2-4.5 675/397=73, 3.0/658=53, 2508/668=40, 6.3/664=37...(11) HB2 CYS 49 - H ARG 46 far 0 60 0 - 5.2-7.3 Violated in 2 structures by 0.00 A. Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 5.02 A increased from 4.72 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 44 + H ARG 46 OK 100 100 100 100 4.4-5.0 3.6/126=84, 1847=76, 2.9/127=73, 1846/397=58...(19) HB3 TRP 72 - H ARG 46 far 0 65 0 - 6.0-7.0 QB PRO 40 - H ARG 46 far 0 100 0 - 8.1-8.8 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 1 assignment used, quality = 0.96: QB ARG 46 + H ARG 46 OK 96 99 100 97 2.1-2.2 3.3=63, 2.1/661=36, 2.1/1961=31, 4.0/397=26...(14) Violated in 0 structures by 0.00 A. Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.63 A increased from 3.42 A): 1 out of 2 assignments used, quality = 0.97: HB2 LEU 45 + H ARG 46 OK 97 97 100 99 2.5-3.7 1872=60, 1.8/667=59, 685/126=54, 3.1/1952=41...(14) QB ARG 48 - H ARG 46 far 0 89 0 - 5.0-5.4 Violated in 5 structures by 0.01 A. Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.72 A increased from 3.31 A): 2 out of 4 assignments used, quality = 0.90: QG ARG 46 + H ARG 46 OK 85 85 100 100 1.9-3.7 2.1/664=88, 2.1/661=65, 4.3=63, 4.4/397=41...(14) HG LEU 45 + H ARG 46 OK 35 95 38 99 1.9-5.0 3.0/665=58, 686/126=58, 2.1/1952=51, 2.1/1955=49...(13) QB ALA 43 - H ARG 46 far 0 85 0 - 4.5-4.8 QG ARG 48 - H ARG 46 far 0 97 0 - 5.3-7.5 Violated in 1 structures by 0.00 A. Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 4.16 A increased from 3.70 A): 1 out of 1 assignment used, quality = 0.87: HB3 LEU 45 + H ARG 46 OK 87 87 100 100 2.3-4.0 1.8/665=89, 4.6=76, 687/126=61, 3.1/1952=54...(14) Violated in 0 structures by 0.00 A. Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 5.11 A increased from 4.30 A): 1 out of 1 assignment used, quality = 0.94: QD2 LEU 68 + H ARG 46 OK 94 95 100 100 4.6-5.0 2532=84, 2505/3.3=84, 2533/397=59, 2508/662=54...(10) Violated in 0 structures by 0.00 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 2.4-4.5 1952=100, 3.1/665=79, 2.1/1955=77, 3.1/667=71...(15) HG LEU 73 - H ARG 46 far 0 65 0 - 9.6-13.6 Violated in 0 structures by 0.00 A. Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.61 A increased from 4.34 A): 1 out of 2 assignments used, quality = 0.65: QD2 LEU 45 + H ARG 46 OK 65 65 100 100 2.9-4.5 3.1/665=79, 2.1/1952=78, 5.0=78, 3.1/667=70...(16) QD1 LEU 87 - H ARG 46 far 0 89 0 - 9.2-10.1 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 2 assignments used, quality = 0.81: HA ARG 46 + H PHE 47 OK 81 81 100 100 3.4-3.5 3.6=100 HA GLN 71 - H PHE 47 far 0 76 0 - 9.8-11.1 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 1 assignment used, quality = 0.97: HA LEU 45 + H PHE 47 OK 97 97 100 100 3.8-4.1 3.6/397=87, 1958/132=66, 5.2/677=59, 103/131=55...(14) 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 3.0-3.1 4.0=76, 1.8/675=71, 2.4/131=50, 742/132=35...(13) HB2 PHE 50 - H PHE 47 far 0 65 0 - 5.3-6.0 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 2 assignments used, quality = 0.88: HB3 PHE 47 + H PHE 47 OK 88 89 100 100 2.1-2.2 4.0=80, 1.8/674=75, 2.4/131=52, 662/397=38...(13) HB2 CYS 49 - H PHE 47 far 0 60 0 - 5.0-7.2 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 3 assignments used, quality = 0.73: HA ARG 44 + H PHE 47 OK 73 76 100 96 3.4-3.8 745/132=48, 1846=42, 1810/674=38, 1809/4.0=32...(10) HB3 TRP 72 - H PHE 47 far 0 99 0 - 5.5-6.8 QB PRO 40 - H PHE 47 far 0 83 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.92: QB ARG 46 + H PHE 47 OK 92 93 100 98 2.9-3.5 4.0=74, 3.3/397=55, 2505/2533=30, 5.2/673=21...(13) HB2 LEU 65 - H PHE 47 far 0 99 0 - 8.0-10.3 Violated in 0 structures by 0.00 A. Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.62 A increased from 4.11 A): 4 out of 6 assignments used, quality = 0.99: QB ALA 43 + H PHE 47 OK 93 96 100 97 4.4-4.6 1627/677=56, 4.5/676=50, 1653/397=47, 1633/2533=46...(7) QG ARG 46 + H PHE 47 OK 68 68 100 100 2.3-4.7 4.4=100 QG ARG 48 + H PHE 47 OK 45 100 48 96 4.2-6.3 747/132=63, 1987/131=43, 6.5=36, 7.4/674=24...(8) HG LEU 45 + H PHE 47 OK 35 99 38 93 4.3-6.8 5.0/397=54, 3.7/673=50, 6.5/677=33, 6.9/676=27...(6) QB ALA 95 - H PHE 47 far 0 98 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 87 + H PHE 47 far 0 97 0 - 8.3-8.7 Violated in 20 structures by 3.74 A. Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 4.13 A increased from 3.89 A): 2 out of 4 assignments used, quality = 0.97: HA ALA 42 + H LEU 45 OK 88 90 100 97 3.6-4.0 1583/685=56, 1581/688=51, 1578=50, 5.4/130=30...(9) HA ALA 43 + H LEU 45 OK 72 100 75 96 3.9-4.8 3.6/124=60, 1584/684=43, 1578=36, 1576/126=36...(8) HA LEU 68 - H LEU 45 far 0 73 0 - 7.7-8.9 HA3 GLY 39 - H LEU 45 far 0 85 0 - 7.9-9.4 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 2.8-2.9 2.9=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 3 assignments used, quality = 0.83: QD ARG 46 + H LEU 45 OK 83 90 93 100 3.9-5.2 2.1/684=85, 661/126=68, 3551/5.8=47, 7.1=35...(14) HB2 PHE 50 - H LEU 45 far 0 81 0 - 8.9-9.8 HA LEU 73 - H LEU 45 far 0 100 0 - 9.3-10.0 Violated in 4 structures by 0.06 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 3.5-3.6 3.6=100 HB3 TRP 72 - H LEU 45 far 0 65 0 - 5.0-5.4 QB PRO 40 - H LEU 45 far 0 100 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.59 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.99: QB ARG 46 + H LEU 45 OK 99 99 100 100 4.1-4.6 664/126=86, 2.1/682=65, 6.1=42, 6.2/685=37...(13) Violated in 1 structures by 0.00 A. Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 1 out of 3 assignments used, quality = 0.97: HB2 LEU 45 + H LEU 45 OK 97 97 100 99 2.0-2.3 1.8/687=59, 4.0=55, 3.0/686=53, 665/126=41...(14) QB ARG 48 - H LEU 45 far 0 89 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.44: HG LEU 45 + H LEU 45 OK 44 95 48 97 2.7-4.4 3.0/685=49, 3.0/687=43, 2.1/688=41, 2.1/690=38...(11) QG ARG 46 - H LEU 45 far 0 85 0 - 3.8-5.9 QB ALA 43 - H LEU 45 far 0 85 0 - 4.2-4.8 QG ARG 48 - H LEU 45 far 0 97 0 - 4.8-7.2 Violated in 10 structures by 0.45 A. Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.72 A increased from 3.50 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 45 + H LEU 45 OK 71 71 100 100 2.7-3.6 1.8/685=84, 4.0=78, 3.0/686=65, 3.1/688=46...(12) QB ALA 42 - H LEU 45 far 0 63 0 - 4.5-5.0 Violated in 0 structures by 0.00 A. Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 4.25 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 45 + H LEU 45 OK 96 96 100 100 2.2-4.1 1950=94, 2.1/686=92, 3.1/685=75, 2.1/690=70...(13) 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 3 assignments used, quality = 0.65: QD2 LEU 45 + H LEU 45 OK 65 65 100 100 2.4-4.3 2.1/686=94, 4.5=93, 3.1/685=78, 2.1/688=76...(11) QD1 LEU 87 - H LEU 45 far 0 89 0 - 8.5-9.1 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 5.67 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 3.0-5.0 5.0=98, 4.8/124=62, 7.8/685=26, 7.8/687=26...(11) Violated in 1 structures by 0.00 A. Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HA TRP 72 + H ALA 43 OK 99 99 100 100 4.4-5.2 1632/2.9=92, 3.0/695=51, ~1652=46, ~2633=45...(8) Violated in 4 structures by 0.02 A. Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 1 out of 3 assignments used, quality = 0.90: QD ARG 46 + H ALA 43 OK 90 90 100 99 4.1-5.3 1797/3.6=76, ~1584=68, ~1627=59, 1580/2.9=47...(8) HA LEU 73 - H ALA 43 far 0 100 0 - 8.6-9.1 HD2 ARG 70 - H ALA 43 far 0 97 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 2 out of 3 assignments used, quality = 0.74: HB3 TRP 72 + H ALA 43 OK 64 65 100 98 3.4-4.0 3.0/693=56, 2633/2.9=48, ~2635=45, ~1632=40...(12) QB PRO 40 + H ALA 43 OK 29 100 30 98 4.7-5.3 2.2/740=80, ~1631=52, 4.8/129=42, 7.1/698=27...(11) HA ARG 44 - H ALA 43 far 0 100 0 - 5.1-5.3 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 1 assignment used, quality = 0.00: HG3 GLN 71 + H ALA 43 poor 19 57 33 - 4.5-8.7 Violated in 13 structures by 2.13 A. Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 5 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 100 100 2.2-2.3 2.9=100 HG LEU 45 - H ALA 43 far 0 99 0 - 4.9-8.2 QG ARG 74 - H ALA 43 far 0 78 0 - 7.3-10.2 QG ARG 48 - H ALA 43 far 0 97 0 - 8.2-10.8 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 = 0.76: QB ALA 42 + H ALA 43 OK 76 83 100 91 2.3-2.8 3.6=68, 4.6/1654=28, 700/4.7=28, 5.0/129=16...(8) 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 2.9=100 HA ALA 42 + H ALA 43 OK 24 90 28 96 3.5-3.6 3.6=75, 2.1/698=66, 5.0/1654=25, 5.4/129=16...(8) HA3 GLY 39 - H ALA 43 far 0 85 0 - 4.6-5.7 HA LEU 68 - H ALA 43 far 0 73 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 1 out of 2 assignments used, quality = 0.88: QB ALA 42 + H ALA 42 OK 88 95 100 93 2.0-2.2 2.9=85, 698/4.7=19, 727/4.6=14, 5.6/701=11...(7) 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 2 assignments used, quality = 0.92: HB3 GLU 41 + H ALA 42 OK 92 100 100 92 2.8-4.2 4.6=70, 733/4.6=42, 5.6/700=36, ~1585=18 QB ARG 48 - H ALA 42 far 0 89 0 - 9.2-10.0 Violated in 2 structures by 0.02 A. Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 2 out of 3 assignments used, quality = 0.88: QB PRO 40 + H ALA 42 OK 82 95 100 87 4.6-5.2 6.4=51, 5.8/701=48, 7.1/700=37, 695/4.7=16 HB3 TRP 72 + H ALA 42 OK 33 93 45 79 4.9-5.9 2633/5.8=45, 695/4.7=35, 703/579=32, 10/6.9=12 HA ARG 44 - H ALA 42 far 0 90 0 - 6.5-6.9 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 4 assignments used, quality = 0.96: HB3 TRP 72 + H ARG 44 OK 85 99 100 85 2.4-2.7 2633/3.5=46, 3.8/647=33, 2643=21, 695/123=17...(10) HA ARG 44 + H ARG 44 OK 73 73 100 100 2.8-2.8 2.9=100 QB PRO 40 - H ARG 44 far 0 81 0 - 4.3-4.9 QB TYR 52 - H GLU 54 far 0 47 0 - 5.0-5.6 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 2 assignments used, quality = 0.95: HD2 ARG 44 + H ARG 44 OK 95 100 95 100 4.8-5.8 1.8/706=86, 3.9/710=85, 3.9/708=82, 3.0/709=81...(12) QD ARG 74 - H ARG 44 far 0 98 0 - 6.9-8.8 Violated in 4 structures by 0.05 A. Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 5.31 A increased from 4.72 A): 1 out of 3 assignments used, quality = 0.85: HD3 ARG 44 + H ARG 44 OK 85 87 98 100 4.6-5.4 3.9/710=82, 3.9/708=79, 3.0/709=78, 1.8/705=77...(12) HB2 CYS 69 - H ARG 44 far 0 71 0 - 7.2-8.9 HB3 ASP 37 - H ARG 44 far 0 95 0 - 9.1-12.0 Violated in 2 structures by 0.01 A. Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 100 100 100 100 2.9-4.6 4.8=98, 2.9/710=85, 2.9/708=81, 1.8/709=80...(14) 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 2.1-3.5 4.0=95, 1.8/710=81, 2.9/709=46, 2.9/707=46...(12) QD1 LEU 73 - H ARG 44 far 0 92 0 - 6.4-8.7 QD2 LEU 62 - H GLU 54 far 0 77 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 1 out of 3 assignments used, quality = 0.83: HG2 ARG 44 + H ARG 44 OK 83 83 100 100 2.8-4.5 4.8=97, 2.9/710=84, 2.9/708=80, 1.8/707=79...(13) QD2 LEU 65 - H ARG 44 far 0 68 0 - 8.3-9.3 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 4.0=78, 1.8/708=67, 2.9/709=40, 2.9/707=40...(11) Violated in 0 structures by 0.00 A. Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 1 out of 7 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 0 98 0 - 5.0-6.0 HD2 PRO 40 - H ARG 44 far 0 65 0 - 6.9-7.5 HD3 PRO 58 - H GLU 54 far 0 96 0 - 7.8-8.1 HA ARG 48 - H ARG 44 far 0 80 0 - 8.4-8.9 HD3 PRO 98 - H GLU 54 far 0 99 0 - 9.8-10.9 QA GLY 128 - H GLU 54 far 0 97 0 - 9.9-21.0 Violated in 0 structures by 0.00 A. Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 5.50 A increased from 4.85 A): 2 out of 5 assignments used, quality = 0.84: HB2 PHE 47 + H ARG 44 OK 61 72 93 92 5.4-5.9 1810/2.9=69, ~1809=59, 7.1/127=24, 1630/716=17 QD ARG 46 + H ARG 44 OK 60 81 78 95 4.8-6.0 1797/5.9=49, 661/127=46, 682/124=44, 694/121=41...(6) HD3 PRO 97 - H GLU 54 far 0 76 0 - 6.0-7.1 HA LEU 73 - H ARG 44 far 0 53 0 - 7.1-7.7 HB2 PHE 50 - H ARG 44 far 0 82 0 - 9.6-10.3 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 4 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 100 100 2.5-2.8 3.2=100 HG LEU 68 - H ARG 44 far 0 51 0 - 6.2-8.2 HB3 PRO 97 - H GLU 54 far 0 83 0 - 6.2-7.4 HB3 GLU 60 - H GLU 54 far 0 97 0 - 8.6-10.2 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 3 assignments used, quality = 0.80: HB2 ARG 44 + H ARG 44 OK 80 81 100 99 2.1-3.6 4.0=79, 1.8/708=44, 4.6/124=36, 3.9/1834=26...(11) HB3 LEU 68 - H ARG 44 far 0 65 0 - 5.8-7.2 Violated in 0 structures by 0.00 A. Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 1 out of 6 assignments used, quality = 0.81: QB ALA 43 + H ARG 44 OK 81 82 100 99 2.4-2.7 1655=85, 2.9/121=49, 1629/2.9=23, 1825/4.0=23...(16) HG LEU 45 - H ARG 44 far 0 79 0 - 4.6-7.2 QG ARG 48 - H ARG 44 far 0 76 0 - 6.1-8.9 QG ARG 74 - H ARG 44 far 0 60 0 - 7.3-10.2 QB ALA 95 - H GLU 54 far 0 100 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 4.20 A. Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.97: HA GLU 53 + H GLU 54 OK 97 100 100 97 2.1-2.2 3.6=87, 96/4.4=36, 3.0/1343=25, 2182/3.0=18...(8) HA3 GLY 57 - H GLU 54 far 0 65 0 - 7.1-7.3 HA THR 56 - H GLU 54 far 0 87 0 - 7.2-7.4 HA2 GLY 39 - H ARG 44 far 0 53 0 - 7.2-7.8 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 7 assignments used, quality = 0.82: HA GLU 54 + H GLU 54 OK 82 82 100 100 2.7-2.8 3.0=100 HD2 PRO 97 - H GLU 54 far 0 69 0 - 5.0-6.0 HD2 PRO 40 - H ARG 44 far 0 97 0 - 6.9-7.5 HD3 PRO 58 - H GLU 54 far 0 63 0 - 7.8-8.1 HA ARG 48 - H ARG 44 far 0 100 0 - 8.4-8.9 HD3 PRO 98 - H GLU 54 far 0 82 0 - 9.8-10.9 QA GLY 128 - H GLU 54 far 0 81 0 - 9.9-21.0 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 5 assignments used, quality = 0.96: HA ALA 43 + H ARG 44 OK 95 95 100 100 3.5-3.6 3.6=100 HA ALA 42 + H ARG 44 OK 22 100 23 99 4.2-4.8 3.6/123=63, 3.0/579=53, 5.0/1655=42, 5.4/128=36...(12) HA LEU 68 - H ARG 44 far 0 99 0 - 6.0-7.4 HA LEU 96 - H GLU 54 far 0 80 0 - 6.6-7.3 HA3 GLY 39 - H ARG 44 far 0 100 0 - 6.7-7.8 Violated in 0 structures by 0.00 A. Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 1 out of 2 assignments used, quality = 0.68: HA GLU 53 + H GLU 54 OK 68 69 100 99 2.1-2.2 3.6=96, 3.0/1343=42, 96/4.4=35, 2182/3.0=22...(8) HA THR 56 - H GLU 54 far 0 81 0 - 7.2-7.4 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 6 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 100 100 2.4-2.7 3.5=100 HG LEU 45 - H ARG 44 far 0 99 0 - 4.6-7.2 QG ARG 48 - H ARG 44 far 0 97 0 - 6.1-8.9 QG ARG 74 - H ARG 44 far 0 81 0 - 7.3-10.2 QB ALA 95 - H GLU 54 far 0 81 0 - 7.4-7.7 Violated in 0 structures by 0.00 A. Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 1 out of 3 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 100 100 2.8-2.8 3.0=100 HD2 PRO 97 - H VAL 104 far 0 90 0 - 8.9-9.2 HA2 GLY 94 - H VAL 104 far 0 93 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.73 A increased from 4.45 A): 1 out of 2 assignments used, quality = 0.96: QD1 LEU 96 + H VAL 104 OK 96 96 100 100 3.9-4.6 3591/2.9=90, 3589/728=77, 3356=74, 1609/1676=69...(11) Violated in 0 structures by 0.00 A. Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 1 out of 6 assignments used, quality = 0.97: QQG VAL 104 + H VAL 104 OK 97 97 100 99 1.8-2.0 2.9=89, 1.9/728=60, 1219/637=34, 3501/738=23...(13) QD1 LEU 122 - H VAL 104 poor 12 95 25 51 3.0-3.4 3994/486=19, 4007/3561=15, 4005/737=11, 3556/4.3=10...(6) QG2 ILE 100 - H VAL 104 far 0 87 0 - 3.2-3.6 QD2 LEU 122 - H VAL 104 far 0 93 0 - 4.0-4.8 QD1 ILE 100 - H VAL 104 far 0 100 0 - 5.1-5.7 Violated in 0 structures by 0.00 A. Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 4.48 A increased from 3.77 A): 1 out of 4 assignments used, quality = 0.84: QB ALA 42 + H GLU 41 OK 84 85 100 99 4.0-4.4 700/4.6=59, 5.9=45, 5.6/736=31, 5.6/733=28...(14) QB ALA 102 - H VAL 104 far 8 100 8 - 4.7-4.9 HB3 LEU 118 - H VAL 104 far 0 83 0 - 5.1-5.8 Violated in 0 structures by 0.00 A. Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 1 out of 6 assignments used, quality = 0.86: HB VAL 104 + H VAL 104 OK 86 100 93 93 2.6-2.8 1.9/726=59, 3576=50, 3577/637=27, 3589/725=17...(10) HB3 GLN 101 - H VAL 104 far 0 92 0 - 5.6-6.0 HB2 PRO 109 - H VAL 104 far 0 71 0 - 7.9-8.6 QB ARG 123 - H VAL 104 far 0 99 0 - 8.0-10.0 HB3 PRO 126 - H VAL 104 far 0 90 0 - 8.6-19.9 HB3 PRO 98 - H VAL 104 far 0 76 0 - 9.5-10.3 Violated in 4 structures by 0.10 A. Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 1 out of 4 assignments used, quality = 0.81: QD ARG 103 + H VAL 104 OK 81 81 100 100 4.0-4.7 3561=89, 3552/3.6=71, 3.3/3569=68, 3.3/3567=54...(11) HD3 PRO 97 - H VAL 104 far 0 85 0 - 7.1-7.4 QD ARG 46 - H GLU 41 far 0 85 0 - 7.3-8.7 HA LEU 73 - H GLU 41 far 0 100 0 - 7.6-8.6 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 3 assignments used, quality = 0.92: QB PRO 40 + H GLU 41 OK 92 92 100 100 3.1-3.4 3.7=100 HB3 TRP 72 - H GLU 41 far 0 96 0 - 4.7-5.6 HA ARG 44 - H GLU 41 far 0 87 0 - 6.7-7.5 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 6 assignments used, quality = 0.96: HB3 GLU 41 + H GLU 41 OK 96 96 100 100 3.2-3.6 1.8/736=91, 4.0=80, 3.0/735=61, 3.0/734=57...(10) HG2 ARG 103 - H VAL 104 far 1 54 3 - 4.1-5.1 HB ILE 100 - H VAL 104 far 0 83 0 - 4.9-5.3 HG2 ARG 123 - H VAL 104 far 0 75 0 - 8.4-11.6 QB ARG 48 - H GLU 41 far 0 71 0 - 9.9-11.1 HB3 ARG 74 - H GLU 41 far 0 97 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.76 A increased from 3.34 A): 1 out of 5 assignments used, quality = 0.94: HG2 GLU 41 + H GLU 41 OK 94 100 95 99 1.9-4.1 1.8/735=80, 26/736=74, 3.0/733=57, 5.0=43...(10) QB GLN 107 - H VAL 104 far 0 62 0 - 5.1-7.2 QG GLU 99 - H VAL 104 far 0 68 0 - 6.2-7.3 QG GLU 125 - H VAL 104 far 0 72 0 - 9.0-14.3 HB2 PRO 126 - H VAL 104 far 0 82 0 - 9.7-20.4 Violated in 1 structures by 0.02 A. Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 1 out of 1 assignment used, quality = 0.98: HG3 GLU 41 + H GLU 41 OK 98 100 100 98 2.1-3.7 1.8/734=67, 3.0/736=64, 3.0/733=51, 5.0=36...(9) Violated in 1 structures by 0.01 A. Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 1 out of 9 assignments used, quality = 0.91: HB2 GLU 41 + H GLU 41 OK 91 100 100 91 2.1-2.8 1.8/733=47, 4.0=41, 3.0/735=39, 26/734=38...(7) HB2 GLN 101 - H VAL 104 far 0 85 0 - 5.4-5.9 HB3 PRO 38 - H GLU 41 far 0 71 0 - 5.8-7.2 QG PRO 38 - H GLU 41 far 0 98 0 - 6.3-7.5 HG3 GLN 101 - H VAL 104 far 0 85 0 - 6.4-7.3 QB GLU 99 - H VAL 104 far 0 81 0 - 7.0-7.6 QG PRO 126 - H VAL 104 far 0 76 0 - 8.4-17.6 HB2 GLU 125 - H VAL 104 far 0 84 0 - 8.5-15.9 HB3 PRO 58 - H VAL 104 far 0 64 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 4.12 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.75: HA ILE 100 + H VAL 104 OK 75 79 100 95 3.5-4.0 1617/1676=52, 3455/4.3=45, 5.3/3526=29, 3549/5.6=28...(10) HA ALA 43 - H GLU 41 far 0 68 0 - 6.8-7.3 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 2 assignments used, quality = 0.90: HA GLN 101 + H VAL 104 OK 90 90 100 100 3.6-3.9 3526=69, 3501/2.9=65, 516/637=51, 244/486=47...(12) HD3 PRO 109 - H VAL 104 far 0 78 0 - 5.7-6.3 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 4 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 100 100 3.5-3.6 3.6=100 HA GLU 99 - H VAL 104 far 0 65 0 - 7.0-7.3 HA LEU 118 - H VAL 104 far 0 93 0 - 7.7-8.4 HA PRO 98 - H VAL 104 far 0 89 0 - 7.8-8.0 Violated in 0 structures by 0.00 A. Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 1 out of 1 assignment used, quality = 0.81: HA PRO 40 + H ALA 43 OK 81 89 100 91 3.2-3.8 1631/2.9=78, 5.3/129=32, 2.2/695=20, 7.5/698=19 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 1 assignment used, quality = 0.87: HA ARG 48 + H ARG 48 OK 87 87 100 100 2.8-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.29 A increased from 4.03 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 47 + H ARG 48 OK 100 100 100 100 4.0-4.3 4.6=79, 1.8/743=76, 2.4/137=62, 674/132=57...(10) QD ARG 46 - H ARG 48 far 0 78 0 - 4.8-6.8 HB2 PHE 50 - H ARG 48 far 0 89 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: HB3 PHE 47 + H ARG 48 OK 98 98 100 100 2.7-3.1 4.6=82, 1.8/742=78, 2.4/137=63, 675/132=59...(12) Violated in 0 structures by 0.00 A. Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.50 A increased from 4.23 A): 1 out of 2 assignments used, quality = 1.00: QD ARG 48 + H ARG 48 OK 100 100 100 100 3.1-4.5 2.1/747=84, 1173/2.9=77, 5.2=66, 5.6/138=42...(10) HB3 HIS 51 - H ARG 48 far 0 63 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.83: HA ARG 44 + H ARG 48 OK 83 87 100 96 4.2-4.7 676/132=59, 1810/742=44, 5.4/1958=42, 1809/743=38...(7) HB3 TRP 72 - H ARG 48 far 0 96 0 - 7.0-8.6 QB PRO 40 - H ARG 48 far 0 92 0 - 9.6-10.3 Violated in 4 structures by 0.01 A. Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 48 + H ARG 48 OK 96 96 100 100 2.0-2.3 3.2=100 HG LEU 87 - H ARG 48 far 0 93 0 - 7.2-8.1 HB3 GLU 41 - H ARG 48 far 0 100 0 - 9.1-10.5 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 6 assignments used, quality = 0.99: QG ARG 48 + H ARG 48 OK 99 99 100 100 2.5-4.1 4.3=82, 2.1/744=60, 4.3/138=49, ~1173=38...(13) QG ARG 46 - H ARG 48 far 0 76 0 - 4.5-6.1 HG LEU 45 - H ARG 48 far 0 98 0 - 5.1-6.9 QB ALA 43 - H ARG 48 far 0 92 0 - 6.2-6.5 QB ALA 95 - H ARG 48 far 0 96 0 - 7.4-7.8 Violated in 3 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 4 assignments used, quality = 1.00: QD2 LEU 45 + H ARG 48 OK 100 100 100 100 4.1-5.1 1954=100, 764/1958=74, 6.7/745=37, 7.6/136=30...(7) QD1 LEU 87 - H ARG 48 far 0 98 0 - 7.2-8.2 QD1 LEU 65 - H ARG 48 far 0 76 0 - 7.7-8.2 Violated in 1 structures by 0.00 A. Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 1 out of 3 assignments used, quality = 0.63: HA LEU 73 + H LEU 73 OK 63 63 100 100 2.7-2.9 3.0=100 HB2 PHE 47 - H LEU 73 far 0 97 0 - 6.6-7.7 QD ARG 46 - H LEU 73 far 0 98 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.98 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: HB3 TRP 72 + H LEU 73 OK 100 100 100 100 3.7-4.0 4.2=84, 228/315=57, 3.8/316=45, 993/290=33...(14) QB PRO 40 - H LEU 73 far 0 63 0 - 4.4-4.9 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 5 assignments used, quality = 0.00: QB GLN 71 + H LEU 73 far 0 100 0 - 4.9-6.0 HB2 LEU 68 + H LEU 73 far 0 68 0 - 6.4-8.7 HG3 PRO 40 + H LEU 73 far 0 68 0 - 6.8-7.5 HG3 MET 83 + H LEU 73 far 0 95 0 - 6.9-8.0 QB GLU 67 + H LEU 73 far 0 92 0 - 8.4-9.3 Violated in 20 structures by 0.46 A. Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H LEU 73 OK 100 100 100 100 2.7-3.7 3.8=81, 1.8/753=71, 3.1/1928=52, 3.1/106=50...(19) ?HB3 LEU 73 + H LEU 73 OK 84 92 100 92 2.1-3.6 1907=37, 1920/1928=32, 235/3.0=32, 243/106=27...(8) Violated in 0 structures by 0.00 A. Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: ?HB3 LEU 73 + H LEU 73 OK 100 100 100 100 2.1-3.6 1919/1928=79, 1906=78, 2649/3.0=73, 1900/3.8=68...(10) QD2 LEU 68 - H LEU 73 far 0 100 0 - 5.2-7.3 HG LEU 65 - H LEU 73 far 0 99 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.61 A increased from 3.40 A): 2 out of 3 assignments used, quality = 0.93: HG LEU 73 + H LEU 73 OK 75 100 75 100 1.5-4.5 2.1/1928=67, 1936=65, 2.1/106=64, 3.0/753=55...(22) ?HB3 LEU 73 + H LEU 73 OK 71 98 100 73 2.1-3.6 236/3.0=32, 1931/106=27, 241/3.8=19, 2636/4.2=16...(8) QD1 LEU 45 - H LEU 73 far 0 65 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 1 out of 3 assignments used, quality = 0.83: QD1 LEU 73 + H LEU 73 OK 83 98 85 100 1.9-4.3 1928=98, 2.1/106=71, 2.1/1936=60, 3.1/753=58...(21) ?HB3 LEU 73 - H LEU 73 poor 16 38 100 42 2.1-3.6 237/3.0=13, 1777/106=12, 1002/290=10, 1915/1936=9...(6) HB3 ARG 44 - H LEU 73 far 0 76 0 - 4.8-6.5 Violated in 4 structures by 0.09 A. Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 5.06 A increased from 4.50 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 50 + H CYS 49 OK 100 100 100 100 4.6-5.1 3.0/141=94, 5.8=66, 3.0/2026=59, 3.0/2025=54...(9) Violated in 2 structures by 0.00 A. Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.74: HA ARG 46 + H CYS 49 OK 74 83 100 89 3.3-3.7 2003/761=43, 2002/760=39, 771/141=37, 5.4/759=27...(6) HA PHE 92 - H CYS 49 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.76: HA ARG 48 + H CYS 49 OK 76 76 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 5.12 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.92: HA LEU 45 + H CYS 49 OK 92 98 100 94 4.3-5.1 1958/138=72, 5.4/757=54, 103/7.1=22, 748/4.3=18...(6) HA3 GLY 94 - H CYS 49 far 0 100 0 - 9.7-10.6 Violated in 2 structures by 0.00 A. Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.99: HB2 CYS 49 + H CYS 49 OK 99 100 100 99 2.3-3.6 1.8/761=79, 4.1=73, 773/141=41, 2002/757=28...(9) 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 = 0.96: HB3 CYS 49 + H CYS 49 OK 96 100 100 97 2.2-2.8 1.8/760=65, 4.1=60, 4.7/141=32, 2003/757=25...(9) HB3 HIS 51 - H CYS 49 far 0 95 0 - 7.5-7.8 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 2 assignments used, quality = 0.71: QB ARG 48 + H CYS 49 OK 71 71 100 100 2.7-3.0 3.9=98, 3.2/138=61, 6.1/761=24, 6.1/760=24...(9) HG LEU 87 - H CYS 49 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.57 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.99: QG ARG 48 + H CYS 49 OK 99 99 100 100 3.8-4.6 4.3=100 QG ARG 46 - H CYS 49 far 6 76 8 - 4.6-5.5 HG LEU 45 - H CYS 49 far 0 98 0 - 5.1-7.6 QB ALA 95 - H CYS 49 far 0 96 0 - 6.6-7.1 QB ALA 43 - H CYS 49 far 0 92 0 - 7.5-7.9 Violated in 1 structures by 0.00 A. Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 4 assignments used, quality = 0.00: HB2 LEU 65 + H LEU 93 far 0 85 0 - 7.7-8.6 HB VAL 104 + H LEU 93 far 0 100 0 - 7.8-8.4 HB3 GLN 101 + H LEU 93 far 0 92 0 - 8.4-9.5 HB2 PRO 109 + H LEU 93 far 0 71 0 - 8.9-9.5 Violated in 20 structures by 3.63 A. Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 93 + H LEU 93 OK 100 100 100 100 2.3-3.5 3282=84, 1.8/3281=63, 3.1/767=52, 3.1/766=47...(20) HB3 LEU 65 - H LEU 93 far 0 92 0 - 7.5-8.6 HG LEU 62 - H LEU 93 far 0 60 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 4.05 A increased from 3.60 A): 1 out of 6 assignments used, quality = 0.96: QD1 LEU 93 + H LEU 93 OK 96 96 100 100 3.7-4.1 3300=87, 2.1/767=79, 3.1/765=65, 877/3.0=60...(18) QG1 VAL 88 - H LEU 93 far 0 90 0 - 5.2-5.6 HB3 LEU 96 - H LEU 93 far 0 100 0 - 6.6-7.2 QD1 LEU 118 - H LEU 93 far 0 98 0 - 7.0-7.7 QG2 ILE 100 - H LEU 93 far 0 76 0 - 7.2-7.7 QD2 LEU 118 - H LEU 93 far 0 99 0 - 8.4-8.9 Violated in 1 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): 1 out of 2 assignments used, quality = 0.85: QD2 LEU 93 + H LEU 93 OK 85 85 100 100 2.9-3.8 3294=66, 2.1/766=61, 3.1/765=56, 881/3.0=55...(19) QD1 LEU 65 - H LEU 93 far 0 71 0 - 4.8-5.5 Violated in 4 structures by 0.02 A. Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.82 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 96 + H LEU 93 OK 85 85 100 100 4.0-4.9 3332/3.0=76, 3357=73, 3318/3294=66, 148/440=56...(17) Violated in 3 structures by 0.01 A. Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 1 out of 2 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 HA GLN 64 - H PHE 50 far 0 73 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.88: HA ARG 48 + H PHE 50 OK 88 90 100 98 3.4-3.7 3.6/141=76, 1997=57, 6.0/773=34, 6.0/774=34...(7) Violated in 0 structures by 0.00 A. Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 5.41 A increased from 4.81 A): 1 out of 2 assignments used, quality = 0.82: HA ARG 46 + H PHE 50 OK 82 83 100 99 5.0-5.5 757/141=85, 2002/773=60, 2003/4.7=59, 7.9/770=30 HA PHE 92 - H PHE 50 far 0 99 0 - 7.7-8.3 Violated in 5 structures by 0.02 A. Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + H PHE 50 OK 97 100 100 97 2.3-2.5 1.8/775=68, 2021=67, 781/4.6=22, ~81=21...(10) QD ARG 46 - H PHE 50 far 0 98 0 - 5.3-8.3 HB2 PHE 47 - H PHE 50 far 0 97 0 - 5.4-5.8 Violated in 0 structures by 0.00 A. Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: HB2 CYS 49 + H PHE 50 OK 100 100 100 100 3.8-4.4 4.7=82, 1.8/774=77, 760/141=70, 2002/771=31...(8) HB3 PHE 92 - H PHE 50 far 0 65 0 - 9.1-9.8 Violated in 2 structures by 0.01 A. Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 1 out of 3 assignments used, quality = 0.76: HB3 CYS 49 + H PHE 50 OK 76 76 100 100 3.3-4.1 4.7=84, 1.8/773=78, 4.1/141=64, 6.0/770=30...(8) QD ARG 48 - H PHE 50 far 0 85 0 - 4.7-6.5 HB3 HIS 51 - H PHE 50 far 0 93 0 - 5.8-5.9 Violated in 0 structures by 0.00 A. Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.97: HB3 PHE 50 + H PHE 50 OK 97 99 100 97 2.5-2.7 1.8/772=72, 2017=69, 2370/779=22, ~81=22...(9) HB2 CYS 69 - H PHE 50 far 0 83 0 - 8.5-11.1 HD3 ARG 44 - H PHE 50 far 0 95 0 - 8.7-11.6 Violated in 0 structures by 0.00 A. Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.93 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.51: HG2 GLN 91 + H PHE 50 OK 51 100 100 51 4.0-4.7 3214/779=51 HG LEU 87 - H PHE 50 far 0 65 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 5.49 A increased from 4.39 A): 2 out of 4 assignments used, quality = 1.00: QB ALA 95 + H PHE 50 OK 100 100 100 100 4.9-5.3 278/4.6=82, 2008/775=77, 2012/772=67, 1711/779=58...(11) QG ARG 48 + H PHE 50 OK 100 100 100 100 4.8-5.5 4.3/141=84, 3.4/770=80, 6.9/773=41, 6.9/774=41...(7) HG LEU 45 - H PHE 50 far 0 100 0 - 7.5-10.0 QB ALA 43 - H PHE 50 far 0 99 0 - 8.2-8.6 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 1 assignment used, quality = 1.00: QD1 LEU 68 + H PHE 50 OK 100 100 100 100 4.5-5.2 2509=83, 2013/772=76, 279/4.6=74, 2009/775=69 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 2 assignments used, quality = 1.00: QD2 LEU 65 + H PHE 50 OK 100 100 100 100 3.9-4.9 2370/775=82, 2014/772=75, 281/4.6=72, 2035/3.0=70...(8) HG2 ARG 44 - H PHE 50 far 0 100 0 - 8.2-10.1 Violated in 0 structures by 0.00 A. Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HB2 PHE 50 + H HIS 51 OK 100 100 100 100 4.1-4.2 3.0/796=86, 4.6=84, 2.5/142=77, 772/4.6=53...(10) QD ARG 46 - H HIS 51 far 0 100 0 - 7.6-11.2 HB2 PHE 47 - H HIS 51 far 0 89 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.89 A increased from 3.66 A): 1 out of 1 assignment used, quality = 0.99: HB2 HIS 51 + H HIS 51 OK 99 99 100 100 3.7-3.8 2057=96, 1.8/784=82, 790/4.6=39, 2041/796=31...(10) Violated in 0 structures by 0.00 A. Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 1 out of 2 assignments used, quality = 0.93: HB3 HIS 51 + H HIS 51 OK 93 95 100 98 2.6-2.7 4.0=72, 1.8/782=64, 2038/796=34, 2054/4.6=26...(11) HB3 CYS 49 - H HIS 51 far 0 100 0 - 6.0-7.4 Violated in 0 structures by 0.00 A. Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 50 + H HIS 51 OK 99 99 100 100 3.9-3.9 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 2 assignments used, quality = 0.00: HB2 GLN 64 + H HIS 51 far 0 97 0 - 6.4-7.0 QG GLU 54 + H HIS 51 far 0 98 0 - 9.6-9.9 Violated in 20 structures by 1.51 A. Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H HIS 51 OK 100 100 100 100 4.0-4.3 1718/3.0=90, 1722/142=82, 1727/4.6=68, 2046/784=58...(13) QG ARG 48 - H HIS 51 far 0 99 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 HD2 PRO 58 - H TYR 52 far 0 100 0 - 10.0-10.3 Violated in 0 structures by 0.00 A. Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.50 A increased from 5.06 A): 1 out of 5 assignments used, quality = 1.00: HD2 PRO 97 + H TYR 52 OK 100 100 100 100 4.4-5.5 40/4.6=82, 2061/791=78, 5.9/1727=58, ~3382=54...(6) HA2 GLY 94 - H TYR 52 far 0 63 0 - 7.8-8.2 HA GLU 54 - H TYR 52 far 0 92 0 - 8.1-8.3 HD3 PRO 98 - H TYR 52 far 0 85 0 - 8.2-9.5 HA ARG 48 - H TYR 52 far 0 87 0 - 8.9-9.5 Violated in 1 structures by 0.00 A. Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.95: HB2 HIS 51 + H TYR 52 OK 95 96 100 99 3.2-3.5 3.0/151=70, 2058=69, 1.8/2054=55, 782/4.6=38...(11) 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 1 assignment used, quality = 0.98: QB TYR 52 + H TYR 52 OK 98 100 100 98 2.2-2.2 3.4=86, 2.1/149=38, 1713/1727=36, ~41=25...(11) 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 2 assignments used, quality = 1.00: QB ALA 95 + H TYR 52 OK 100 100 100 100 1.8-2.2 1727=100, 1718/151=54, 1713/791=53, 1717/3.0=47...(16) QG ARG 48 - H TYR 52 far 0 99 0 - 8.9-10.8 Violated in 0 structures by 0.00 A. Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.50 A increased from 5.22 A): 1 out of 2 assignments used, quality = 0.62: HG LEU 96 + H TYR 52 OK 62 97 68 95 5.6-6.2 ~1749=57, ~2060=54, 6.4/1727=51, 5.8/789=45 HG2 GLN 91 - H TYR 52 far 0 71 0 - 6.2-8.1 Violated in 20 structures by 0.27 A. Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 0 out of 4 assignments used, quality = 0.00: HB3 PRO 97 + H TYR 52 far 0 93 0 - 6.3-7.5 QB GLU 54 + H TYR 52 far 0 100 0 - 8.1-8.6 HG LEU 93 + H TYR 52 far 0 73 0 - 9.6-10.6 QB GLU 99 + H TYR 52 far 0 71 0 - 9.7-11.6 Violated in 20 structures by 1.34 A. Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 0 assignments used, quality = 0.00: Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 1 out of 2 assignments used, quality = 0.92: HA PHE 50 + H HIS 51 OK 92 100 100 92 2.2-2.2 2029=71, 81/75=31, 3.0/781=26, 2038/784=19...(8) HA GLN 64 - H HIS 51 far 0 73 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QE PHE 50 + H GLU 53 OK 100 100 100 100 4.0-4.6 72/3.6=83, 262/4.0=72, 60/61=68, 266/1672=58...(6) Violated in 0 structures by 0.00 A. Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 100 100 2.9-2.9 3.0=100 HA THR 56 - H GLU 53 far 0 78 0 - 6.6-7.1 HA3 GLY 57 - H GLU 53 far 0 76 0 - 6.8-7.1 HA GLU 60 - H GLU 53 far 0 99 0 - 7.9-8.8 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 2 assignments used, quality = 1.00: HA TYR 52 + H GLU 53 OK 100 100 100 100 2.1-2.2 2073=100, 41/61=48, 2084/2093=34, 2071/797=21...(7) HD2 PRO 58 - H GLU 53 far 0 96 0 - 7.0-7.3 Violated in 0 structures by 0.00 A. Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + H GLU 53 OK 99 99 100 100 3.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + H GLU 53 OK 100 100 100 100 1.9-2.0 2093=100, 96/3.0=74, 2.5/803=69, 2.5/2097=55...(17) HB3 GLN 64 - H GLU 53 far 0 90 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 100 100 3.6-3.7 3.9=100 QB ARG 123 - H GLU 53 far 0 100 0 - 7.7-9.9 HB2 LEU 65 - H GLU 53 far 0 68 0 - 9.5-11.4 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 3 assignments used, quality = 0.97: HB3 GLU 53 + H GLU 53 OK 97 97 100 100 3.3-3.5 3.9=97, 2.5/2093=73, 1.8/2097=60, ~96=31...(11) HG2 ARG 123 - H GLU 53 far 0 81 0 - 8.8-11.2 HB ILE 100 - H GLU 53 far 0 93 0 - 9.2-10.0 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 2 assignments used, quality = 0.65: HB2 ASP 120 + H ASP 120 OK 65 68 100 95 2.2-2.3 1.8/1494=65, 1496=52, 4.6/597=26, 3900/625=19...(11) QB TYR 52 - H ASP 120 far 0 99 0 - 8.9-9.3 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 5 assignments used, quality = 0.87: HG2 PRO 58 + H ASP 120 OK 67 96 100 71 2.6-3.2 1486/1494=26, 1755/806=22, 1489/1496=21, 3890/624=18...(7) HB VAL 119 + H ASP 120 OK 61 100 63 98 2.5-3.7 3968=61, 2.1/806=54, 2.1/807=44, 3967/599=42...(11) QG GLU 54 - H ASP 120 far 0 98 0 - 6.5-8.5 QB GLN 107 - H ASP 120 far 0 68 0 - 8.4-9.6 HG2 PRO 97 - H ASP 120 far 0 97 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 1 out of 1 assignment used, quality = 1.00: QG2 VAL 119 + H ASP 120 OK 100 100 100 100 2.0-3.1 3981=82, 2.1/3968=63, 2.1/807=58, 1761/2.9=52...(15) Violated in 0 structures by 0.00 A. Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 4.17 A increased from 3.92 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H ASP 120 OK 100 100 100 100 3.9-4.1 3970=94, 2.1/806=82, 3969/599=77, 2.1/3968=76...(14) Violated in 0 structures by 0.00 A. Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.97: QB GLU 54 + H ALA 55 OK 97 100 100 97 2.9-3.5 4.0=82, 2115/3.0=43, 5.8/810=22, ~2117=22...(9) HB3 GLU 60 - H ALA 55 far 0 98 0 - 7.6-9.3 HB3 PRO 97 - H ALA 55 far 0 81 0 - 8.7-9.9 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 5 assignments used, quality = 0.92: QG GLU 54 + H ALA 55 OK 92 92 100 100 2.4-4.2 4.3=100 QG GLU 125 - H ALA 55 far 0 71 0 - 7.3-16.5 HG2 PRO 97 - H ALA 55 far 0 100 0 - 7.6-10.3 HB VAL 119 - H ALA 55 far 0 98 0 - 8.8-11.2 HG2 PRO 58 - H ALA 55 far 0 87 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.72: HB3 GLU 53 + H ALA 55 OK 72 73 100 98 2.5-3.0 ~1709=56, 5.8/808=41, 3.0/3905=41, ~2077=40...(10) HG2 ARG 123 - H ALA 55 far 0 99 0 - 7.1-10.0 HB3 ARG 124 - H ALA 55 far 0 90 0 - 10.0-14.6 Violated in 0 structures by 0.00 A. Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 100 100 2.2-2.2 2.9=100 Violated in 0 structures by 0.00 A. Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.82: QG2 THR 56 + H ALA 55 OK 82 83 100 99 3.7-4.4 4.0/153=60, 2114/3.0=49, 1764/3.6=40, 6.3=37...(13) 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 3 assignments used, quality = 1.00: HA GLU 54 + H THR 56 OK 100 100 100 100 3.7-4.0 2186=96, 3.6/153=75, 4.8/1707=63, 821/4.6=59...(10) HD3 PRO 58 - H THR 56 far 0 81 0 - 6.7-6.9 HD2 PRO 97 - H THR 56 far 0 87 0 - 9.2-10.1 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 1 assignment used, quality = 0.99: QG GLU 53 + H THR 56 OK 99 100 100 99 3.6-4.2 2091=69, 2078/818=54, 2.5/816=53, 2.5/2096=53...(9) Violated in 1 structures by 0.00 A. Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.86 A increased from 4.32 A): 1 out of 3 assignments used, quality = 0.95: HB2 GLU 53 + H THR 56 OK 95 95 100 100 4.3-4.6 2096=94, 2.5/814=84, 1.8/816=80, 2082/818=59...(8) HB3 GLU 60 - H THR 56 far 0 87 0 - 5.2-6.6 QB ARG 123 - H THR 56 far 0 95 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 1 out of 1 assignment used, quality = 1.00: HB3 GLU 53 + H THR 56 OK 100 100 100 100 2.6-2.9 2.5/814=83, 2094=83, 1.8/2096=79, 2081/818=66...(9) Violated in 0 structures by 0.00 A. Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H THR 56 OK 99 99 100 100 2.6-2.8 1707=99, 2.9/153=50, 2106/3.0=42, 2077/814=30...(10) 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 1 assignment used, quality = 0.99: QG2 THR 56 + H THR 56 OK 99 99 100 100 1.9-2.3 4.0=84, 704/3.0=67, 2.1/2119=60, 2078/814=40...(14) 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): 1 out of 3 assignments used, quality = 0.65: HA THR 56 + H GLY 57 OK 65 65 100 100 3.4-3.4 3.6=100 HB THR 56 - H GLY 57 far 2 97 3 - 3.9-4.1 HA ALA 55 - H GLY 57 far 0 100 0 - 4.2-4.4 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 3 assignments used, quality = 0.97: HA3 GLY 57 + H GLY 57 OK 97 97 100 100 2.9-2.9 2.9=100 HA GLU 53 - H GLY 57 far 0 93 0 - 5.4-5.5 HA GLU 60 - H GLY 57 far 0 100 0 - 7.1-7.5 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 4 assignments used, quality = 0.98: HA GLU 54 + H GLY 57 OK 98 100 100 98 2.7-2.9 2.5/822=51, 2185=49, 3.3/825=37, 2183/400=34...(11) HD3 PRO 58 - H GLY 57 far 0 93 0 - 4.6-4.8 HD2 PRO 97 - H GLY 57 far 0 97 0 - 8.9-9.7 QA GLY 128 - H GLY 57 far 0 98 0 - 9.3-22.2 Violated in 0 structures by 0.00 A. Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.58 A increased from 4.31 A): 1 out of 4 assignments used, quality = 0.86: QB GLU 54 + H GLY 57 OK 86 87 100 100 4.2-4.4 2.5/821=82, 2.1/825=64, 5.1/826=42, 4.8/2124=34...(10) HB3 GLU 60 - H GLY 57 far 2 100 3 - 4.3-5.9 HB2 GLU 53 - H GLY 57 far 0 68 0 - 6.0-6.1 QB ARG 123 - H GLY 57 far 0 68 0 - 6.0-7.9 Violated in 0 structures by 0.00 A. Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.65 A increased from 4.13 A): 2 out of 2 assignments used, quality = 0.94: HB2 GLU 60 + H GLY 57 OK 81 87 98 96 4.2-4.6 2236/827=56, 2107/3.6=55, 3.0/824=50, 4.0/398=43 QG GLU 53 + H GLY 57 OK 68 98 70 99 4.7-5.0 2078/827=63, 2077/826=48, 814/4.6=46, 2085/821=43...(11) 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 1 assignment used, quality = 0.99: HG3 GLU 60 + H GLY 57 OK 99 99 100 100 5.4-5.5 2229/827=82, 2105/4.3=71, 2108/3.6=68, 2239/398=54 Violated in 1 structures by 0.00 A. Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 5.06 A increased from 4.76 A): 1 out of 5 assignments used, quality = 0.76: QG GLU 54 + H GLY 57 OK 76 78 98 100 4.9-5.1 2.1/822=86, 3.3/821=81, 231/400=61, 5.7/826=45...(9) HG2 PRO 58 - H GLY 57 far 0 71 0 - 6.5-6.7 HB VAL 119 - H GLY 57 far 0 90 0 - 7.8-9.1 QG GLU 125 - H GLY 57 far 0 87 0 - 7.8-16.5 HG2 PRO 97 - H GLY 57 far 0 100 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 4.56 A increased from 3.84 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + H GLY 57 OK 99 99 100 100 4.3-4.4 2106/3.6=61, 817/4.6=57, 2.1/2124=55, 4.8/821=51...(11) Violated in 0 structures by 0.00 A. Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 1 out of 2 assignments used, quality = 0.99: QG2 THR 56 + H GLY 57 OK 99 99 100 100 2.3-2.6 4.2=84, 704/3.6=61, 1773/4.6=40, 1764/821=34...(16) HB3 LEU 62 - H GLY 57 far 0 71 0 - 9.8-11.6 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 2 assignments used, quality = 0.85: HG2 GLN 59 + HE22 GLN 59 OK 85 85 100 100 3.0-3.9 3.5=100 HG2 GLU 113 - HE22 GLN 59 far 0 87 0 - 5.3-8.1 Violated in 1 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 3 assignments used, quality = 0.85: HG2 GLN 59 + HE21 GLN 59 OK 85 85 100 100 2.8-3.9 3.5=100 HG2 GLU 113 - HE21 GLN 59 far 0 87 0 - 6.8-8.9 HG3 GLN 64 - HE21 GLN 59 far 0 100 0 - 9.9-11.8 Violated in 0 structures by 0.00 A. Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 1 out of 5 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 100 100 2.8-2.8 3.0=100 HA3 GLY 57 - H GLU 60 far 6 76 8 - 3.4-3.8 HA THR 56 - H GLU 60 far 0 78 0 - 6.0-6.4 HA ALA 117 - H GLU 60 far 0 97 0 - 8.9-9.6 HA GLU 53 - H GLU 60 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 1 out of 4 assignments used, quality = 0.86: HA3 GLY 57 + H GLN 59 OK 86 89 100 97 3.6-3.9 1.8/170=57, 2147/832=52, 3.7/834=52, 5.6/836=32...(7) HA GLU 60 - H GLN 59 far 0 100 0 - 5.3-5.5 HA ALA 117 - H GLN 59 far 0 90 0 - 6.1-6.8 HA THR 56 - H GLN 59 far 0 63 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 4.02 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 58 + H GLN 59 OK 100 100 100 100 3.8-3.9 1.8/834=74, 2.3/836=73, 2.3/2166=62, 2181=51...(12) HA ALA 63 - H GLN 59 far 0 100 0 - 7.7-9.0 HA TYR 52 - H GLN 59 far 0 100 0 - 8.5-8.8 HA GLU 114 - H GLN 59 far 0 98 0 - 9.4-10.1 Violated in 0 structures by 0.00 A. Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 QA GLY 127 - H GLN 59 far 0 99 0 - 8.0-20.6 QA GLY 121 - H GLN 59 far 0 89 0 - 8.9-9.5 HA PRO 112 - H GLN 59 far 0 83 0 - 9.5-10.1 HA ALA 115 - H GLN 59 far 0 76 0 - 9.5-10.0 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 4 assignments used, quality = 1.00: HD3 PRO 58 + H GLN 59 OK 100 100 100 100 2.7-2.8 1.8/832=77, 2.3/836=74, 2.3/2166=64, 2164=52...(13) QA GLY 128 - H GLN 59 far 0 78 0 - 6.5-23.0 HA GLU 113 - H GLN 59 far 0 87 0 - 6.8-7.5 HA GLU 54 - H GLN 59 far 0 92 0 - 6.8-7.2 Violated in 0 structures by 0.00 A. Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 4.07 A increased from 3.43 A): 1 out of 3 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 87 87 100 100 3.5-3.9 2.5/837=87, 4.6=69, 1.8/2219=66, 2204/2.9=57...(17) HG2 GLU 113 - H GLN 59 far 0 85 0 - 7.5-9.2 HG3 GLN 64 - H GLN 59 far 0 100 0 - 8.3-8.6 Violated in 1 structures by 0.01 A. Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.82 A increased from 3.40 A): 1 out of 2 assignments used, quality = 0.60: HG2 PRO 58 + H GLN 59 OK 60 60 100 99 3.5-3.7 2.3/832=63, 1.8/2166=62, 2.3/834=62, 5.0=43...(12) HG3 GLU 113 - H GLN 59 far 0 99 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 1 out of 3 assignments used, quality = 0.93: QB GLN 59 + H GLN 59 OK 93 95 100 98 2.2-2.6 3.3=72, 2.5/835=34, 2.5/2219=31, 4.0/165=22...(18) HB2 GLU 60 - H GLN 59 far 0 100 0 - 4.7-5.0 HB2 PRO 112 - H GLN 59 far 0 71 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 5.50 A increased from 4.88 A): 1 out of 2 assignments used, quality = 1.00: HB2 LEU 62 + H GLN 59 OK 100 100 100 100 4.8-5.6 2198/2.9=94, 3.1/842=73, 883/161=72, 3.0/839=70...(11) HG3 ARG 123 - H GLN 59 far 0 100 0 - 8.1-10.0 Violated in 15 structures by 0.07 A. Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 5.50 A increased from 4.91 A): 1 out of 2 assignments used, quality = 0.67: HG LEU 62 + H GLN 59 OK 67 99 68 100 4.9-5.9 2291/2.9=86, 2.1/842=83, ~2290=71, 3.0/838=70...(14) QB ALA 115 - H GLN 59 far 0 99 0 - 7.8-8.2 Violated in 5 structures by 0.11 A. Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H GLN 59 OK 99 99 100 100 3.1-3.7 1620/4.1=57, 2132/4.1=48, 1625/3.6=48, 1658/165=45...(13) Violated in 0 structures by 0.00 A. Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.50 A increased from 5.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + H GLN 59 OK 99 99 100 100 4.6-5.4 2140/4.1=78, 2131/4.1=78, 1760/832=75, 2156/834=74...(7) HG LEU 65 - H GLN 59 far 0 100 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H GLN 59 OK 98 98 100 100 3.7-5.0 2290/2.9=92, 1619/840=84, 2.1/839=72, 3.1/838=63...(19) Violated in 0 structures by 0.00 A. Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.62: HD3 PRO 58 + HE21 GLN 59 OK 62 65 100 94 3.7-4.3 1.8/846=53, 5.6/165=36, 2162/1.7=33, ~2165=23...(9) HA GLU 113 - HE21 GLN 59 far 0 97 0 - 5.0-6.8 HA LEU 62 - HE21 GLN 59 far 0 99 0 - 7.7-9.8 Violated in 1 structures by 0.00 A. Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.60 A increased from 4.32 A): 2 out of 4 assignments used, quality = 0.98: HA GLN 59 + HE21 GLN 59 OK 95 97 98 100 2.7-4.6 1316/3.5=72, 2.9/165=70, 867/1.7=68, 129/3.5=67...(15) HA ALA 116 + HE21 GLN 59 OK 56 81 70 100 4.2-5.1 2.1/850=91, ~856=65, ~1622=41, 5.0/849=39...(13) QA GLY 127 - HE21 GLN 59 far 0 78 0 - 7.5-19.7 HA ALA 115 - HE21 GLN 59 far 0 98 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 1 out of 4 assignments used, quality = 0.78: HA ALA 117 + HE21 GLN 59 OK 78 78 100 99 2.8-4.1 2.1/849=77, 1624/850=72, ~855=63, 868/1.7=56 HA3 GLY 57 - HE21 GLN 59 far 0 97 0 - 5.8-6.3 HA GLU 60 - HE21 GLN 59 far 0 100 0 - 7.0-8.6 HA LEU 118 - HE21 GLN 59 far 0 65 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.39 A increased from 5.07 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 58 + HE21 GLN 59 OK 100 100 100 100 4.8-5.2 1.8/843=97, 832/165=74, ~2162=63, ~2165=34...(8) HA GLU 114 - HE21 GLN 59 far 0 98 0 - 7.3-7.9 HA ALA 63 - HE21 GLN 59 far 0 100 0 - 9.1-11.2 Violated in 0 structures by 0.00 A. Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + HE21 GLN 59 far 0 83 0 - 9.5-10.5 Violated in 20 structures by 4.86 A. Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 4.40 A increased from 3.91 A): 2 out of 3 assignments used, quality = 0.75: QB GLN 59 + HE21 GLN 59 OK 63 63 100 100 3.1-4.3 4.0=100 HB3 PRO 58 + HE21 GLN 59 OK 32 99 33 99 4.4-5.2 1620/850=67, 3.0/843=63, 4.1/165=52, 3.0/846=46...(12) HB2 PRO 112 - HE21 GLN 59 far 0 90 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.96 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 117 + HE21 GLN 59 OK 92 95 100 97 4.2-5.0 2.1/845=75, 4.7/850=64, ~868=59, 5.0/844=18 QB ALA 63 - HE21 GLN 59 far 0 93 0 - 7.1-8.9 Violated in 1 structures by 0.01 A. Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE21 GLN 59 OK 98 99 100 100 1.8-3.0 856/1.7=71, 1658=68, 1622/3.5=44, 2206/3.5=33...(15) QG2 THR 56 - HE21 GLN 59 far 0 63 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 118 + HE21 GLN 59 far 0 95 0 - 6.9-7.9 QG2 ILE 100 + HE21 GLN 59 far 0 100 0 - 7.9-9.0 QD1 ILE 100 + HE21 GLN 59 far 0 78 0 - 8.0-9.2 QG1 VAL 88 + HE21 GLN 59 far 0 100 0 - 8.2-10.0 Violated in 20 structures by 1.65 A. Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 5.50 A increased from 4.94 A): 1 out of 1 assignment used, quality = 0.90: QD1 LEU 62 + HE21 GLN 59 OK 90 90 100 100 3.5-5.3 1619/850=91, 857/1.7=83, 2208/3.5=63, 2207/3.5=63...(8) Violated in 0 structures by 0.00 A. Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 62 + HE21 GLN 59 far 0 99 0 - 6.1-7.3 Violated in 20 structures by 2.00 A. Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.68 A increased from 4.41 A): 1 out of 7 assignments used, quality = 0.93: QB GLN 59 + HE22 GLN 59 OK 93 93 100 100 3.7-4.5 4.0=100 HB3 PRO 58 - HE22 GLN 59 far 8 81 10 - 4.8-5.5 QB GLU 114 - HE22 GLN 59 far 0 87 0 - 7.2-8.1 HB2 GLU 60 - HE22 GLN 59 far 0 57 0 - 8.1-8.9 HB2 PRO 112 - HE22 GLN 59 far 0 100 0 - 8.2-9.0 HB2 LEU 118 - HE22 GLN 59 far 0 71 0 - 8.4-9.8 HG2 PRO 109 - HE22 GLN 59 far 0 97 0 - 9.2-11.3 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 2 assignments used, quality = 0.59: QB ALA 117 + HE22 GLN 59 OK 59 63 100 95 3.6-4.6 2.1/868=70, 4.7/856=55, ~845=50, 5.2/965=15...(6) HB3 LEU 118 - HE22 GLN 59 far 0 63 0 - 8.6-10.0 Violated in 1 structures by 0.00 A. Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.98: QB ALA 116 + HE22 GLN 59 OK 98 99 100 100 1.9-2.2 850/1.7=77, 1656=56, 1622/3.5=47, 1619/857=40...(15) QG2 THR 56 - HE22 GLN 59 far 0 63 0 - 8.3-8.9 Violated in 0 structures by 0.00 A. Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HE22 GLN 59 OK 100 100 100 100 3.9-4.6 1619/856=79, 2290/867=61, 852/1.7=55, 842/164=41...(10) Violated in 1 structures by 0.01 A. Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 59 + H GLU 60 OK 97 97 100 100 3.5-3.6 3.6=100 QA GLY 127 - H GLU 60 far 0 100 0 - 9.0-22.5 HA PHE 92 - H GLU 60 far 0 68 0 - 9.3-10.2 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 4 assignments used, quality = 0.94: HD3 PRO 58 + H GLU 60 OK 94 99 100 95 4.1-4.6 834/4.6=60, 4.8/398=43, 6.9/2212=35, 2162/6.8=29...(7) HA GLU 54 - H GLU 60 far 0 99 0 - 7.1-7.5 QA GLY 128 - H GLU 60 far 0 92 0 - 8.4-25.0 HA GLU 113 - H GLU 60 far 0 71 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 4.40 A increased from 3.52 A): 2 out of 3 assignments used, quality = 0.90: HG2 GLU 60 + H GLU 60 OK 73 73 100 100 4.3-4.5 3.0/862=84, 4.8=75, 3.0/2250=73, 1.8/2239=73...(17) HG3 GLU 60 + H GLU 60 OK 63 63 100 100 4.4-4.6 3.0/862=84, 4.8=75, 1.8/2245=74, 3.0/2250=73...(17) HB2 PRO 58 - H GLU 60 far 0 97 0 - 5.1-5.4 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 5 assignments used, quality = 1.00: HB2 GLU 60 + H GLU 60 OK 97 98 100 99 2.3-2.5 2250=67, 1.8/862=62, 891/172=36, 134/3.0=25...(16) QB GLN 59 + H GLU 60 OK 87 99 100 88 2.4-2.6 2212=58, 837/4.6=24, 2213/174=18, 2214/175=14...(10) HB3 GLN 64 - H GLU 60 far 0 73 0 - 8.9-9.2 HB2 PRO 112 - H GLU 60 far 0 85 0 - 9.6-10.4 QB GLU 67 - H GLU 60 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 1 out of 4 assignments used, quality = 0.96: HB3 GLU 60 + H GLU 60 OK 96 97 100 99 2.5-2.8 2251=71, 1.8/2250=59, 4.2/172=32, 3.0/2245=28...(18) QB GLU 54 - H GLU 60 far 0 73 0 - 8.3-8.8 QB ARG 123 - H GLU 60 far 0 83 0 - 9.3-10.5 HB2 GLU 53 - H GLU 60 far 0 83 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 5.00 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.98: QB ALA 63 + H GLU 60 OK 98 99 100 99 4.1-4.8 2225/3.0=94, ~389=48, 5.8/171=44, 6.6/1671=33...(6) Violated in 0 structures by 0.00 A. Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H GLU 60 far 0 100 0 - 8.3-8.7 QB ALA 115 + H GLU 60 far 0 63 0 - 9.3-9.8 Violated in 20 structures by 3.31 A. Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + H GLU 60 OK 100 100 100 100 3.7-4.0 1776=99, 1767/862=79, 2236/2250=61, 894/172=61...(10) Violated in 0 structures by 0.00 A. Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 5.50 A increased from 4.67 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 58 + HE22 GLN 59 OK 94 95 100 100 4.2-5.5 843/1.7=84, 2162=76, ~846=67, 834/164=58...(10) HA GLU 113 + HE22 GLN 59 OK 92 100 95 97 4.8-5.9 3842/856=89, 3837/857=70, 3824/965=16, 777/2298=4 HA LEU 62 - HE22 GLN 59 far 0 81 0 - 8.2-9.2 HA GLU 54 - HE22 GLN 59 far 0 60 0 - 8.9-10.2 Violated in 0 structures by 0.00 A. Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + HE22 GLN 59 OK 100 100 100 100 3.4-4.3 2203/3.5=76, 2204/3.5=70, 2.9/164=61, 2290/857=54...(16) HA ALA 115 - HE22 GLN 59 far 0 76 0 - 7.0-8.3 QA GLY 121 - HE22 GLN 59 far 0 89 0 - 7.4-8.5 HA PRO 112 - HE22 GLN 59 far 0 83 0 - 8.3-9.1 QA GLY 127 - HE22 GLN 59 far 0 99 0 - 8.9-20.6 Violated in 0 structures by 0.00 A. Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.99: HA ALA 117 + HE22 GLN 59 OK 99 100 100 99 2.9-4.2 2.1/855=80, 3897/856=67, ~849=55, 845/1.7=51...(6) HA GLU 60 - HE22 GLN 59 far 0 90 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 1 out of 3 assignments used, quality = 0.95: QE PHE 92 + H ALA 61 OK 95 95 100 100 4.0-4.6 158/2.9=90, 132/177=72, 110/872=58, 130=54...(12) QD PHE 50 - H ALA 61 far 0 96 0 - 6.7-7.2 HD2 HIS 51 - H ALA 61 far 0 100 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.60: QD TYR 52 + H ALA 61 OK 60 60 100 100 3.6-4.8 1665/2.9=90, 2.2/871=72, ~233=55, ~1664=54...(7) HE22 GLN 64 - H ALA 61 far 2 71 3 - 4.3-6.4 Violated in 0 structures by 0.00 A. Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 5.01 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + H ALA 61 OK 100 100 100 100 4.2-4.8 233/2.9=89, 2.2/870=79, 46/872=73, ~244=67...(7) Violated in 0 structures by 0.00 A. Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H ALA 61 OK 94 95 100 100 3.5-3.6 1605/2.9=79, 875/177=54, 3.6/162=50, 46/871=48...(11) 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 2 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 100 100 2.7-2.8 3.0=100 HB THR 56 - H ALA 61 far 0 85 0 - 5.1-6.3 Violated in 0 structures by 0.00 A. Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 0 out of 2 assignments used, quality = 0.00: HB THR 56 + H LEU 62 far 0 99 0 - 7.7-9.0 HA THR 56 + H LEU 62 far 0 60 0 - 8.5-9.6 Violated in 20 structures by 4.13 A. Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.94: HA PRO 58 + H LEU 62 OK 94 95 100 100 3.8-4.5 1605/882=85, 872/177=72, 3.6/161=54, 110/132=54...(11) Violated in 0 structures by 0.00 A. Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 0 out of 5 assignments used, quality = 0.00: HA ALA 63 + H LEU 62 far 0 100 0 - 5.1-5.3 HA TYR 52 + H LEU 62 far 0 100 0 - 5.4-7.1 HA GLN 64 + H LEU 62 far 0 89 0 - 6.8-7.0 HD2 PRO 58 + H LEU 62 far 0 96 0 - 6.9-7.6 HA GLU 85 + H LEU 62 far 0 57 0 - 10.0-10.8 Violated in 20 structures by 0.66 A. Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.85 A increased from 3.62 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 59 + H LEU 62 OK 97 97 100 100 3.5-3.8 2215=83, 2198/883=54, 2290/889=50, 3.6/175=43...(17) HA PHE 92 - H LEU 62 far 0 68 0 - 5.9-6.9 HA PRO 112 - H LEU 62 far 0 95 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.93: HA LEU 62 + H LEU 62 OK 93 93 100 100 2.8-2.8 3.0=100 HA GLU 113 - H LEU 62 far 0 100 0 - 6.0-6.8 HD3 PRO 58 - H LEU 62 far 0 83 0 - 6.7-7.2 HA ARG 66 - H LEU 62 far 0 100 0 - 7.9-8.7 HD2 PRO 97 - H LEU 62 far 0 76 0 - 9.7-12.0 HD3 PRO 112 - H LEU 62 far 0 97 0 - 9.8-10.8 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 1 assignment used, quality = 1.00: HG2 GLN 64 + H LEU 62 OK 100 100 100 100 4.4-5.4 1.8/880=95, 2329/3.6=78, 895/176=78, 2326/5.8=55...(9) Violated in 0 structures by 0.00 A. Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.72 A increased from 4.45 A): 1 out of 3 assignments used, quality = 0.63: HG3 GLN 64 + H LEU 62 OK 63 71 98 91 4.4-4.8 1.8/879=60, 2349/3.6=51, 8.1/887=20, 8.2/176=19...(8) HG3 GLN 59 - H LEU 62 far 0 99 0 - 5.7-6.6 HG2 GLU 113 - H LEU 62 far 0 99 0 - 6.8-7.4 Violated in 2 structures by 0.00 A. Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 5.03 A increased from 4.02 A): 2 out of 5 assignments used, quality = 1.00: QB GLN 59 + H LEU 62 OK 99 99 100 100 4.8-5.0 2.5/877=92, 2214=83, 2212/175=70, 2213/177=64...(10) HB2 GLU 60 + H LEU 62 OK 96 98 98 100 4.9-5.2 891/177=89, 2250/175=73, 5.7/882=55, 2236/1774=45...(14) HB2 PRO 112 - H LEU 62 far 0 85 0 - 6.0-6.9 HB3 GLN 64 - H LEU 62 far 0 73 0 - 7.0-7.3 QB GLU 67 - H LEU 62 far 0 100 0 - 7.6-9.1 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 4 assignments used, quality = 1.00: QB ALA 61 + H LEU 62 OK 100 100 100 100 2.3-2.7 1670=86, 2.9/177=49, 1603/3.0=31, 158/132=26...(23) HB3 PRO 112 - H LEU 62 far 0 97 0 - 7.1-8.2 HB3 GLU 113 - H LEU 62 far 0 81 0 - 8.3-9.3 HG LEU 96 - H LEU 62 far 0 76 0 - 8.8-10.4 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 2 assignments used, quality = 0.98: HB2 LEU 62 + H LEU 62 OK 98 99 100 99 2.0-2.5 3.8=56, 1.8/885=55, 899/176=43, 3.1/889=38...(15) QB LEU 84 - H LEU 62 far 0 100 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.94 A increased from 3.15 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 62 + H LEU 62 OK 100 100 100 100 2.2-4.0 2300=81, 3.0/883=73, 2.1/889=73, 2.1/888=70...(18) QB ALA 115 - H LEU 62 far 0 95 0 - 7.2-8.0 Violated in 3 structures by 0.00 A. Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.69 A increased from 3.28 A): 1 out of 2 assignments used, quality = 0.90: HB3 LEU 62 + H LEU 62 OK 90 90 100 100 3.3-3.6 3.8=89, 1.8/883=86, 3.0/884=52, 3.1/889=52...(15) HB3 LEU 65 - H LEU 62 far 0 85 0 - 5.2-7.0 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 4 assignments used, quality = 0.95: QG1 VAL 88 + H LEU 62 OK 95 98 98 100 4.7-5.5 2262/888=89, 2270/889=79, 2288/884=68, 2760/186=56 QG2 ILE 100 - H LEU 62 far 0 90 0 - 8.7-10.1 QD1 LEU 118 - H LEU 62 far 0 90 0 - 9.7-10.8 QD1 LEU 93 - H LEU 62 far 0 85 0 - 10.0-10.8 Violated in 1 structures by 0.00 A. Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 62 OK 96 96 100 100 3.5-3.9 2368/3.0=74, 1598/882=71, 2261/888=67, 2395/186=56...(18) QD2 LEU 89 - H LEU 62 far 0 63 0 - 8.2-9.0 QD1 LEU 87 - H LEU 62 far 0 68 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.96 A increased from 3.73 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + H LEU 62 OK 97 100 98 100 3.0-3.8 2313=85, 2.1/889=74, 2.1/884=71, 3.1/883=71...(22) Violated in 0 structures by 0.00 A. Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H LEU 62 OK 98 98 100 100 1.9-3.8 2304=70, 3.1/883=67, 2.1/884=67, 2.1/888=67...(20) Violated in 0 structures by 0.00 A. Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 2 out of 4 assignments used, quality = 0.90: HG2 GLU 60 + H ALA 61 OK 73 73 100 99 3.2-3.8 3.0/891=70, 5.2=46, 2227/3.6=46, 4.8/172=44...(12) HG3 GLU 60 + H ALA 61 OK 62 63 100 99 3.5-4.2 3.0/891=70, 1765/894=50, 5.2=46, 4.8/172=44...(11) HB2 PRO 58 - H ALA 61 far 0 97 0 - 5.3-5.5 HG2 GLU 67 - H ALA 61 far 0 99 0 - 9.9-11.1 Violated in 0 structures by 0.00 A. Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 1 out of 5 assignments used, quality = 0.99: HB2 GLU 60 + H ALA 61 OK 99 100 100 99 2.4-2.6 4.2=56, 2250/172=47, 1.8/2252=39, 2465/894=37...(14) QB GLN 59 - H ALA 61 far 0 95 0 - 4.6-5.0 HB3 GLN 64 - H ALA 61 far 0 87 0 - 6.9-7.4 HB2 PRO 112 - H ALA 61 far 0 71 0 - 8.6-9.5 QB GLU 67 - H ALA 61 far 0 100 0 - 8.7-10.4 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 3 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 100 100 2.0-2.1 2.9=100 HG LEU 96 - H ALA 61 far 0 76 0 - 8.7-10.2 HB3 PRO 112 - H ALA 61 far 0 97 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + H ALA 61 far 0 100 0 - 7.4-8.3 QB ALA 115 + H ALA 61 far 0 63 0 - 8.7-9.2 Violated in 20 structures by 3.54 A. Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 1 out of 3 assignments used, quality = 0.94: QG2 THR 56 + H ALA 61 OK 94 95 100 99 2.1-3.2 1600/2.9=64, 2465/891=52, 1767/4.2=44, 1776/172=42...(10) HB3 LEU 62 - H ALA 61 far 0 87 0 - 6.1-6.4 HG3 GLN 91 - H ALA 61 far 0 89 0 - 8.7-12.2 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 1 assignment used, quality = 1.00: HG2 GLN 64 + H ALA 63 OK 100 100 100 100 3.7-4.2 907/180=86, 2326/900=83, 879/176=55, 2340/202=51...(9) Violated in 0 structures by 0.00 A. Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: HG3 GLN 59 + H ALA 63 far 0 100 0 - 6.1-7.5 HG2 GLU 113 + H ALA 63 far 0 92 0 - 6.6-7.7 Violated in 20 structures by 1.84 A. Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 5.08 A increased from 4.06 A): 2 out of 5 assignments used, quality = 0.96: QB GLN 59 + H ALA 63 OK 95 99 100 96 4.7-5.0 2.5/2216=70, 2214/176=61, 5.6/389=54, 2213/7.7=26 HB2 GLU 60 + H ALA 63 OK 24 98 25 99 5.3-5.6 3.0/389=90, ~2225=52, 6.4/2216=34, 881/176=33...(8) QB GLU 67 - H ALA 63 far 0 100 0 - 5.8-7.3 HB3 GLN 64 - H ALA 63 far 0 73 0 - 6.0-6.3 HB2 PRO 112 - H ALA 63 far 0 85 0 - 7.1-7.8 Violated in 0 structures by 0.00 A. Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 62 + H ALA 63 OK 98 99 100 99 2.5-2.9 1878=57, 1.8/901=56, 883/176=55, 3.1/905=33...(10) QB LEU 84 - H ALA 63 far 0 100 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 1 out of 2 assignments used, quality = 0.91: QB ALA 63 + H ALA 63 OK 91 95 100 96 2.0-2.1 2.9=80, 911/180=34, 2225/389=27, 2326/895=14...(11) QG ARG 66 - H ALA 63 far 0 60 0 - 3.8-4.7 Violated in 0 structures by 0.00 A. Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 4.01 A increased from 3.57 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 62 + H ALA 63 OK 98 98 100 100 3.3-3.8 1.8/899=89, 2296=66, 885/176=61, 3.1/905=46...(10) HB3 LEU 65 - H ALA 63 far 0 68 0 - 5.3-7.1 Violated in 0 structures by 0.00 A. Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.73 A increased from 4.45 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + H ALA 63 OK 99 99 100 100 4.0-4.7 4.8=93, 3.1/899=85, 147/3.6=77, 3.1/901=76...(15) Violated in 0 structures by 0.00 A. Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.72 A increased from 4.44 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 98 98 100 100 4.0-4.7 4.8=92, 3.1/899=84, 889/176=78, 3.1/901=75...(13) Violated in 3 structures by 0.00 A. Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 1 out of 4 assignments used, quality = 0.90: QD1 LEU 65 + H ALA 63 OK 90 90 100 99 4.2-5.0 2368/3.6=69, 2361/904=56, 4.9/202=49, 1598/6.0=42...(10) QD2 LEU 89 - H ALA 63 far 0 100 0 - 9.2-10.4 QD1 LEU 87 - H ALA 63 far 0 100 0 - 9.8-11.0 QD1 LEU 84 - H ALA 63 far 0 100 0 - 9.9-11.0 Violated in 1 structures by 0.00 A. Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + H GLN 64 OK 100 100 100 100 1.8-2.2 2339=99, 1.8/908=70, 3.0/909=58, 159/2.9=52...(17) 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 4 assignments used, quality = 1.00: HG3 GLN 64 + H GLN 64 OK 100 100 100 100 2.3-2.6 2351=92, 1.8/907=74, 2334/909=63, 3.0/2347=52...(17) HG3 GLN 59 - H GLN 64 far 0 63 0 - 8.6-9.8 HG2 GLU 113 - H GLN 64 far 0 96 0 - 8.6-9.7 HG2 GLN 59 - H GLN 64 far 0 71 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 1 out of 1 assignment used, quality = 0.99: HB2 GLN 64 + H GLN 64 OK 99 100 100 100 2.8-3.0 2343=68, 1.8/2347=58, 2334/908=48, 3.0/907=46...(17) 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 7 assignments used, quality = 1.00: HB3 GLN 64 + H GLN 64 OK 100 100 100 100 3.5-3.6 2347=100, 1.8/909=84, 3.0/907=58, 3.0/908=57...(18) QB GLU 67 - H GLN 64 far 0 92 0 - 4.2-5.9 HB2 GLU 60 - H GLN 64 far 0 97 0 - 6.0-6.3 HB2 LEU 68 - H GLN 64 far 0 68 0 - 6.1-9.0 QB GLN 59 - H GLN 64 far 0 65 0 - 6.7-7.2 QG GLU 53 - H GLN 64 far 0 90 0 - 7.7-8.2 QB GLN 71 - H GLN 64 far 0 100 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 63 + H GLN 64 OK 99 99 100 100 2.8-3.0 1697=98, 900/180=49, 2326/907=29, 934/201=22...(15) Violated in 0 structures by 0.00 A. Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.98: HG2 GLN 64 + HE21 GLN 64 OK 98 100 100 98 2.2-2.5 3.5=89, 2339/188=31, 159/396=26, 2321/917=24...(8) 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 2 assignments used, quality = 0.97: HG3 GLN 64 + HE21 GLN 64 OK 97 97 100 100 2.5-3.0 3.5=100 HG3 GLN 59 - HE21 GLN 64 far 0 78 0 - 9.7-10.4 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 3 assignments used, quality = 0.92: HG3 GLU 60 + HE21 GLN 64 OK 92 93 100 99 2.3-3.1 923/1.7=66, 1.8/2242=61, 2238=60, 3.0/916=40...(8) HG2 GLU 67 - HE21 GLN 64 far 0 99 0 - 7.4-8.3 HB2 PRO 58 - HE21 GLN 64 far 0 71 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.30 A increased from 4.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HE21 GLN 64 OK 97 100 98 100 4.0-4.3 4.6=80, 3.0/912=78, 924/1.7=76, 2347/188=51...(10) HB2 GLU 60 + HE21 GLN 64 OK 87 97 90 100 3.8-4.7 3.0/914=74, 1.8/916=71, 3.0/2242=66, ~923=46...(8) QG GLU 53 - HE21 GLN 64 far 0 90 0 - 5.2-6.7 QB GLU 67 - HE21 GLN 64 far 0 92 0 - 6.5-8.4 QB GLN 59 - HE21 GLN 64 far 0 65 0 - 7.2-7.5 HB2 LEU 68 - HE21 GLN 64 far 0 68 0 - 8.6-11.5 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 1 assignment used, quality = 1.00: HB3 GLU 60 + HE21 GLN 64 OK 100 100 100 100 4.1-4.5 3.0/914=79, 3.0/2242=72, 1767/919=56, ~923=52...(8) Violated in 0 structures by 0.00 A. Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 63 + HE21 GLN 64 OK 99 100 100 99 3.1-4.3 2321/3.5=73, 1697/188=69, 926/1.7=62, 4.9/396=44...(8) 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 - 8.0-8.9 Violated in 20 structures by 3.56 A. Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + HE21 GLN 64 OK 100 100 100 100 3.2-4.4 1770/1.7=81, 1772=76, 1765/914=67, 2231/2242=58...(6) HG3 GLN 91 - HE21 GLN 64 far 0 100 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE21 GLN 64 far 0 73 0 - 6.8-7.5 Violated in 20 structures by 2.15 A. Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 100 100 2.6-3.6 3.5=100 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 1 assignment used, quality = 0.97: HG3 GLN 64 + HE22 GLN 64 OK 97 97 100 100 2.5-3.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.79: HG3 GLU 60 + HE22 GLN 64 OK 79 81 100 99 3.0-3.5 914/1.7=79, ~2242=48, 2237=44, 1765/1770=41...(7) HG2 GLU 67 - HE22 GLN 64 far 0 100 0 - 7.9-8.8 HB2 PRO 58 - HE22 GLN 64 far 0 87 0 - 9.7-11.8 Violated in 0 structures by 0.00 A. Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.99: HB3 GLN 64 + HE22 GLN 64 OK 99 100 100 100 4.2-4.4 4.6=83, ~912=52, 3.0/394=43, 915/1.7=42...(9) HB2 GLU 60 - HE22 GLN 64 far 2 97 3 - 4.3-5.7 QG GLU 53 - HE22 GLN 64 far 0 90 0 - 5.1-6.2 QB GLU 67 - HE22 GLN 64 far 0 92 0 - 7.3-8.9 QB GLN 59 - HE22 GLN 64 far 0 65 0 - 7.4-8.8 HB2 LEU 68 - HE22 GLN 64 far 0 68 0 - 8.9-11.8 Violated in 4 structures by 0.01 A. Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 5.50 A increased from 4.44 A): 1 out of 2 assignments used, quality = 0.76: HB3 GLU 60 + HE22 GLN 64 OK 76 76 100 100 4.8-5.7 3.0/923=93, ~914=75, ~2242=70, ~2238=68...(7) HG LEU 68 - HE22 GLN 64 far 0 96 0 - 8.1-11.2 Violated in 9 structures by 0.03 A. Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 5.50 A increased from 4.82 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 63 + HE22 GLN 64 OK 100 100 100 100 3.8-5.5 917/1.7=95, 2321/3.5=87, 911/388=67, 5.9/924=52...(7) Violated in 0 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 - 7.6-8.3 Violated in 20 structures by 3.05 A. Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 1 out of 1 assignment used, quality = 1.00: QG2 THR 56 + HE22 GLN 64 OK 100 100 100 100 3.5-4.4 1770=99, 1772/1.7=81, 1765/923=64, 2233/925=30 Violated in 0 structures by 0.00 A. Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 68 + HE22 GLN 64 far 0 89 0 - 6.6-7.5 Violated in 20 structures by 1.89 A. Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 65 + H LEU 65 OK 99 99 100 100 2.2-3.6 2384=65, 1.8/933=64, 3.1/936=46, 3.1/937=40...(18) QB ARG 70 - H LEU 65 far 0 68 0 - 7.5-8.3 QB ARG 46 - H LEU 65 far 0 63 0 - 9.2-10.6 Violated in 2 structures by 0.01 A. Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.97: HB2 GLN 64 + H LEU 65 OK 97 97 100 100 2.4-2.9 2344=67, 1.8/2348=55, 909/201=55, 2334/2352=46...(15) HB VAL 88 - H LEU 65 far 0 57 0 - 5.3-7.9 Violated in 0 structures by 0.00 A. Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 4.30 A increased from 3.62 A): 1 out of 8 assignments used, quality = 1.00: HB3 GLN 64 + H LEU 65 OK 100 100 100 100 3.8-4.1 2348=100, 1.8/931=92, 2347/201=68, 3.0/2352=62...(18) HB2 LEU 68 - H LEU 65 far 6 85 8 - 4.5-7.1 QB GLU 67 - H LEU 65 far 2 78 3 - 4.4-5.7 HB2 GLU 60 - H LEU 65 far 0 87 0 - 7.8-8.3 QG GLU 53 - H LEU 65 far 0 98 0 - 8.0-8.9 QB GLN 71 - H LEU 65 far 0 100 0 - 8.8-9.8 QB GLU 85 - H LEU 65 far 0 81 0 - 9.9-10.8 QG GLU 90 - H LEU 65 far 0 100 0 - 10.0-12.8 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 1 assignment used, quality = 1.00: HB3 LEU 65 + H LEU 65 OK 100 100 100 100 2.3-3.6 1.8/930=81, 2382=80, 3.1/936=53, 3.1/937=47...(19) 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 2 assignments used, quality = 1.00: QB ALA 63 + H LEU 65 OK 100 100 100 100 4.5-4.7 1697/201=90, 2.9/202=73, 5.0/203=54, 2326/2340=53...(20) HG3 ARG 70 - H LEU 65 far 0 81 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 4.38 A increased from 3.51 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 65 + H LEU 65 OK 100 100 100 100 2.3-4.3 2393=85, 2.1/936=85, 3.0/930=79, 2.1/937=77...(16) QD2 LEU 68 - H LEU 65 far 0 99 0 - 6.6-6.9 QD2 LEU 87 - H LEU 65 far 0 73 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + H LEU 65 OK 100 100 100 100 2.4-3.2 2400=80, 3.1/930=62, 2.1/937=61, 3.1/933=57...(20) QD1 LEU 87 - H LEU 65 far 0 85 0 - 7.2-8.4 QD1 LEU 84 - H LEU 65 far 0 85 0 - 8.1-8.8 QD2 LEU 89 - H LEU 65 far 0 81 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 4.18 A increased from 3.93 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H LEU 65 OK 100 100 100 100 2.2-4.0 2408=88, 2.1/936=80, 793/3.0=75, 3.1/930=72...(17) Violated in 0 structures by 0.00 A. Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 62 + H LEU 65 OK 99 99 100 100 4.2-4.8 2315=94, 2261/936=77, 4.0/203=72, 2366/930=63...(15) QD1 LEU 73 - H LEU 65 far 0 100 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 1 out of 2 assignments used, quality = 0.90: HG2 GLN 64 + H LEU 65 OK 90 90 100 100 3.1-4.2 2340=82, 1.8/2352=82, 3.0/931=77, 2339/201=67...(15) HG2 GLN 71 - H LEU 65 far 0 100 0 - 8.6-9.7 Violated in 0 structures by 0.00 A. Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.83 A increased from 4.07 A): 1 out of 3 assignments used, quality = 0.87: HD2 ARG 66 + H ARG 66 OK 87 87 100 100 3.8-4.6 2.5/942=92, 3.3/941=90, 2441=78, 1.8/2439=74...(11) HB3 PHE 92 - H ARG 66 far 0 83 0 - 6.5-7.4 HE2 LYS 80 - H ARG 66 far 0 97 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 1 out of 3 assignments used, quality = 0.96: QB ARG 66 + H ARG 66 OK 96 98 100 97 2.2-2.5 3.3=72, 2.1/942=45, 952/209=31, 2425/944=26...(10) QB ALA 61 - H ARG 66 far 0 76 0 - 6.1-6.6 HB2 LYS 80 - H ARG 66 far 0 100 0 - 8.5-11.2 Violated in 0 structures by 0.00 A. Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 1 out of 4 assignments used, quality = 0.98: QG ARG 66 + H ARG 66 OK 98 99 100 100 2.1-2.4 2.1/941=83, 4.3=58, 953/209=42, 2.5/940=38...(15) QB ALA 43 - H ARG 66 far 0 68 0 - 8.4-9.4 QB ALA 95 - H ARG 66 far 0 60 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 65 + H ARG 66 OK 100 100 100 100 2.6-3.6 4.6=59, 3.1/946=52, 2364/945=46, 933/4.5=41...(16) HB3 LEU 89 - H ARG 66 far 0 87 0 - 8.7-10.4 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 2 assignments used, quality = 0.97: QG2 VAL 88 + H ARG 66 OK 97 100 98 100 2.7-3.9 3162=80, 2.1/945=69, 2429/3.0=66, 2425/941=59...(10) Violated in 2 structures by 0.03 A. Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.98: QG1 VAL 88 + H ARG 66 OK 98 98 100 100 2.6-3.8 2767=83, 2.1/944=71, 2426/941=56, 3845/3.0=54...(12) QD2 LEU 86 - H ARG 66 far 0 68 0 - 9.8-11.7 Violated in 0 structures by 0.00 A. Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 65 + H ARG 66 OK 99 100 100 100 3.9-4.2 3.1/943=64, 5.0=58, 2.1/947=54, 936/4.5=46...(16) QD1 LEU 87 - H ARG 66 far 0 85 0 - 5.8-7.3 QD1 LEU 84 - H ARG 66 far 0 85 0 - 6.0-7.0 QD2 LEU 89 - H ARG 66 far 0 81 0 - 8.4-9.6 Violated in 1 structures by 0.00 A. Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.96 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + H ARG 66 OK 100 100 100 100 4.2-4.9 5.0=97, 2.1/946=91, 793/3.6=83, 3.1/943=82...(18) Violated in 0 structures by 0.00 A. Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 66 OK 93 93 100 100 4.1-4.9 2262/945=76, 2261/946=66, 2367/943=57, 938/4.5=49...(12) QD1 LEU 73 - H ARG 66 far 0 98 0 - 6.6-8.1 Violated in 0 structures by 0.00 A. Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 5.01 A increased from 4.71 A): 1 out of 3 assignments used, quality = 0.89: HD2 ARG 66 + H GLU 67 OK 89 89 100 100 3.1-5.0 2.5/953=88, 3.3/952=83, 1.8/2434=68, 2436=68...(11) HA CYS 69 - H GLU 67 far 0 97 0 - 6.3-7.0 HE2 LYS 80 - H GLU 67 far 0 71 0 - 10.0-13.4 Violated in 4 structures by 0.01 A. Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 67 + H GLU 67 OK 100 100 100 100 1.9-3.5 2.5/951=78, 2472=74, 1.8/2468=55, 2477/217=35...(14) Violated in 0 structures by 0.00 A. Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 1 out of 5 assignments used, quality = 0.98: QB GLU 67 + H GLU 67 OK 98 100 100 98 2.1-2.5 2479=76, 2.5/950=39, 2.5/2468=28, 4.0/217=27...(15) HB3 GLN 64 - H GLU 67 far 0 87 0 - 5.0-5.7 QB GLN 71 - H GLU 67 far 0 87 0 - 6.0-6.9 HB2 PRO 112 - H GLU 67 far 0 71 0 - 8.5-9.6 QB GLU 85 - H GLU 67 far 0 100 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.74 A increased from 3.33 A): 1 out of 3 assignments used, quality = 0.98: QB ARG 66 + H GLU 67 OK 98 98 100 100 3.5-3.6 2437=83, 941/209=64, 2.1/953=60, 3.3/949=35...(19) QB ALA 61 - H GLU 67 far 0 76 0 - 7.6-8.3 HB2 LYS 80 - H GLU 67 far 0 100 0 - 8.3-11.2 Violated in 0 structures by 0.00 A. Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 1 out of 4 assignments used, quality = 0.92: QG ARG 66 + H GLU 67 OK 92 92 100 100 2.0-2.5 4.2=92, 2.1/952=80, 2462/951=70, 942/209=62...(16) QB ALA 63 - H GLU 67 far 0 65 0 - 5.0-5.4 QG ARG 74 - H GLU 67 far 0 97 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 5.20 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 65 + H GLU 67 OK 98 98 100 100 4.8-5.2 943/209=82, 3.1/957=62, 5.8/952=53, 6.2/214=46...(13) Violated in 0 structures by 0.00 A. Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 6.45 A. Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 5.50 A increased from 4.55 A): 1 out of 4 assignments used, quality = 0.87: QD2 LEU 68 + H GLU 67 OK 87 92 95 100 5.2-5.8 2534/217=78, 2457/950=70, 2451/2468=62, 6.2/951=59...(14) HG LEU 65 - H GLU 67 far 17 99 18 - 5.6-6.9 QD2 LEU 87 - H GLU 67 far 0 89 0 - 9.2-10.4 Violated in 15 structures by 0.09 A. Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.50 A increased from 5.20 A): 1 out of 4 assignments used, quality = 0.22: QD1 LEU 65 + H GLU 67 OK 22 100 23 100 5.6-6.0 946/209=86, 3.1/954=73, 5.8/952=58, 2413/4.2=58...(12) QD1 LEU 84 - H GLU 67 far 0 85 0 - 6.1-6.9 QD1 LEU 87 - H GLU 67 far 0 85 0 - 6.6-8.0 Violated in 20 structures by 0.40 A. Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.95: H CYS 69 + H LEU 68 OK 95 100 100 95 2.4-2.7 4.7=39, 987/4.0=35, 4.3/972=34, 2515/971=27...(12) H GLU 60 - H ALA 116 far 0 62 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 100 100 3.5-3.6 3.6=100 HA ALA 117 - H ALA 116 far 0 42 0 - 5.1-5.2 HA LEU 118 - H ALA 116 far 0 48 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 1 out of 8 assignments used, quality = 0.96: HA LEU 68 + H LEU 68 OK 96 96 100 100 2.8-2.9 3.0=100 HA GLU 114 - H ALA 116 far 2 69 3 - 3.9-4.1 HA ALA 63 - H LEU 68 far 0 78 0 - 6.5-7.4 HD2 PRO 58 - H ALA 116 far 0 65 0 - 8.0-8.3 HA ALA 63 - H ALA 116 far 0 49 0 - 9.2-11.4 HA GLU 85 - H ALA 116 far 0 70 0 - 9.5-9.9 HA GLU 85 - H LEU 68 far 0 99 0 - 9.7-11.1 HA LEU 96 - H ALA 116 far 0 64 0 - 9.9-10.7 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 3 assignments used, quality = 0.99: H GLU 67 + H LEU 68 OK 99 100 100 99 2.2-2.6 217=85, 3.4/973=49, 950/5.2=27, 2468/5.2=24...(14) QE PHE 47 - H LEU 68 far 0 73 0 - 5.1-5.7 HH2 TRP 72 - H LEU 68 far 0 100 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 1 out of 1 assignment used, quality = 0.98: QE PHE 92 + H ALA 116 OK 98 98 100 100 2.8-3.5 162/2.9=83, 1688/982=81, 133=62, ~117=58...(14) Violated in 0 structures by 0.00 A. Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 92 + H ALA 116 OK 100 100 100 100 4.1-4.7 1687/982=80, 2.2/964=70, 147/977=56, ~162=51...(9) HE22 GLN 59 + H ALA 116 OK 62 99 63 100 4.4-5.3 856/2.9=80, ~850=58, ~1658=53, 857/978=46...(13) H PHE 50 - H LEU 68 far 0 40 0 - 8.5-9.5 HE22 GLN 107 - H ALA 116 far 0 78 0 - 8.9-10.5 H LEU 96 - H ALA 116 far 0 95 0 - 9.7-10.9 QD PHE 92 - H LEU 68 far 0 71 0 - 9.7-10.4 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 5 assignments used, quality = 1.00: HA ALA 115 + H ALA 116 OK 100 100 100 100 3.5-3.5 3.6=85, 2.1/982=68, 2.9/565=56, 5.0/1662=28...(12) HA ALA 116 + H ALA 116 OK 95 95 100 100 2.8-2.8 3.0=100 HA LEU 65 + H LEU 68 OK 20 53 98 40 2.9-3.6 2485/4.8=26, 5.4/2446=10, 2387/4.6=9 HA GLN 59 - H ALA 116 far 0 87 0 - 5.9-6.6 HA LEU 89 - H ALA 116 far 0 100 0 - 6.9-7.2 Violated in 0 structures by 0.00 A. Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.41 A increased from 5.09 A): 1 out of 3 assignments used, quality = 0.78: HA CYS 69 + H LEU 68 OK 78 78 100 100 5.1-5.3 3.0/959=97, 5.8=81, 6.0/972=56, 6.1/971=52...(7) HD2 ARG 66 - H LEU 68 far 7 100 8 - 5.1-7.5 HB2 PHE 92 - H ALA 116 far 0 69 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 4.00 A increased from 3.55 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 68 + H LEU 68 OK 100 100 100 100 3.0-4.1 2534=79, 2.1/971=77, 196/3.0=73, 3.1/972=66...(15) QG2 VAL 119 + H ALA 116 OK 28 65 45 94 3.8-6.0 1759/3.0=57, ~3960=32, ~3959=24, ~3883=21...(11) HG LEU 65 - H LEU 68 far 0 99 0 - 5.5-6.6 QD2 LEU 87 - H LEU 68 far 0 60 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 68 + H LEU 68 OK 97 99 98 100 1.9-3.9 2514=62, 3.1/972=59, 195/3.0=54, 2.1/2534=51...(15) Violated in 5 structures by 0.04 A. Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 1 out of 8 assignments used, quality = 0.89: HB3 LEU 68 + H LEU 68 OK 89 90 100 99 2.2-3.5 4.0=66, 3.1/971=48, 4.3/959=38, 3.1/2534=36...(14) QB ALA 117 - H ALA 116 far 0 68 0 - 4.1-4.3 HG3 ARG 70 - H LEU 68 far 0 100 0 - 5.9-7.8 QB ALA 63 - H LEU 68 far 0 87 0 - 6.5-7.2 QB ALA 63 - H ALA 116 far 0 56 0 - 8.3-10.0 HB2 ARG 44 - H LEU 68 far 0 60 0 - 9.0-11.3 HB2 LEU 96 - H ALA 116 far 0 64 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.49 A increased from 3.11 A): 1 out of 9 assignments used, quality = 0.71: QB GLU 67 + H LEU 68 OK 71 73 100 96 2.3-3.5 4.0=68, 3.4/963=48, 2.5/2477=30, 5.9/972=20...(11) QB GLU 114 - H ALA 116 far 0 59 0 - 4.3-4.5 HG2 PRO 109 - H ALA 116 far 0 69 0 - 5.0-6.2 HB3 PRO 58 - H ALA 116 far 0 48 0 - 5.4-5.7 HB2 PRO 112 - H ALA 116 far 0 72 0 - 5.4-5.8 HB2 LEU 118 - H ALA 116 far 0 48 0 - 7.0-7.2 QB GLN 59 - H ALA 116 far 0 65 0 - 7.1-7.9 QB GLU 85 - H ALA 116 far 0 44 0 - 8.7-9.4 HB2 PRO 112 - H LEU 68 far 0 100 0 - 9.8-11.0 Violated in 1 structures by 0.00 A. Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 4.49 A increased from 3.78 A): 1 out of 9 assignments used, quality = 0.59: HG LEU 118 + H ALA 116 OK 59 64 100 93 4.3-4.4 3913/565=53, 1293/533=43, 3888/3.6=42, 6.8/1693=26...(8) HB2 LEU 65 - H LEU 68 far 0 100 0 - 5.0-6.0 HB3 GLU 113 - H ALA 116 far 0 36 0 - 5.1-5.5 QB ARG 46 - H LEU 68 far 0 76 0 - 6.5-8.7 HB VAL 104 - H ALA 116 far 0 56 0 - 6.9-7.6 HB2 LEU 93 - H ALA 116 far 0 58 0 - 7.3-9.0 HG LEU 122 - H ALA 116 far 0 64 0 - 9.0-9.2 HB2 LEU 65 - H ALA 116 far 0 72 0 - 9.4-11.1 QB ARG 123 - H ALA 116 far 0 42 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 1 out of 8 assignments used, quality = 0.65: HA GLU 113 + H ALA 116 OK 65 65 100 99 3.5-3.8 1623/1662=68, 2.9/634=39, 575/533=33, 3824=33...(15) HA ARG 66 - H LEU 68 far 0 44 0 - 4.2-4.9 HD3 PRO 112 - H ALA 116 far 0 85 0 - 7.3-7.6 HD3 PRO 58 - H ALA 116 far 0 97 0 - 8.2-8.5 HA VAL 104 - H ALA 116 far 0 63 0 - 8.3-9.0 HA ARG 48 - H LEU 68 far 0 68 0 - 9.3-10.0 QA GLY 128 - H ALA 116 far 0 95 0 - 9.4-23.9 HA3 GLY 110 - H ALA 116 far 0 99 0 - 9.4-9.6 Violated in 0 structures by 0.00 A. Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.56 A increased from 3.35 A): 1 out of 9 assignments used, quality = 0.43: QB GLU 67 + H LEU 68 OK 43 46 100 94 2.3-3.5 4.0=72, 3.4/217=34, 2.5/2477=25, 5.9/983=20...(11) QB GLU 114 - H ALA 116 far 0 90 0 - 4.3-4.5 HG2 PRO 109 - H ALA 116 far 0 99 0 - 5.0-6.2 HB3 PRO 58 - H ALA 116 far 0 76 0 - 5.4-5.7 HB2 PRO 112 - H ALA 116 far 0 100 0 - 5.4-5.8 HB2 LEU 118 - H ALA 116 far 0 76 0 - 7.0-7.2 QB GLN 59 - H ALA 116 far 0 96 0 - 7.1-7.9 QB GLU 85 - H ALA 116 far 0 71 0 - 8.7-9.4 HB2 PRO 112 - H LEU 68 far 0 72 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 1 out of 5 assignments used, quality = 1.00: QD2 LEU 62 + H ALA 116 OK 100 100 100 100 4.2-4.8 2314=91, 1618/1662=86, 2.1/978=82, 1678/982=63...(13) QD1 LEU 73 - H LEU 68 far 0 72 0 - 6.1-7.9 QD2 LEU 62 - H LEU 68 far 0 71 0 - 7.4-8.4 HB3 ARG 44 - H LEU 68 far 0 62 0 - 9.0-10.3 Violated in 1 structures by 0.00 A. Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 62 + H ALA 116 OK 96 96 100 100 3.2-3.8 1619/1662=88, 2305=75, 2.1/977=67, 3885/3.0=60...(14) QD1 LEU 62 - H LEU 68 far 0 65 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 5.49 A increased from 4.39 A): 1 out of 7 assignments used, quality = 0.90: QD2 LEU 89 + H ALA 116 OK 90 90 100 100 5.1-5.5 1680/982=94, 1287/565=86, 3744/3805=39, 3200/965=38 QD1 LEU 65 - H LEU 68 far 0 72 0 - 5.8-6.4 QD1 LEU 84 - H LEU 68 far 0 62 0 - 6.2-7.0 QD1 LEU 87 - H LEU 68 far 0 62 0 - 6.3-7.4 QD1 LEU 65 - H ALA 116 far 0 100 0 - 7.0-7.8 QD2 LEU 45 - H LEU 68 far 0 46 0 - 9.9-12.0 Violated in 1 structures by 0.00 A. Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 2 out of 5 assignments used, quality = 0.80: QD2 LEU 68 + H LEU 68 OK 66 66 100 100 3.0-4.1 196/3.0=67, 3.1/983=59, 2534=56, 2.1/2514=49...(15) QG2 VAL 119 + H ALA 116 OK 42 100 45 93 3.8-6.0 1759/3.0=56, ~3960=30, 3977/964=30, ~3959=22...(10) HG LEU 65 - H LEU 68 far 0 72 0 - 5.5-6.6 QD2 LEU 87 - H LEU 68 far 0 51 0 - 8.6-9.6 Violated in 3 structures by 0.01 A. Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 100 100 2.0-2.2 2.9=100 HG3 GLN 91 - H LEU 68 far 0 38 0 - 7.4-9.7 HB2 LEU 73 - H LEU 68 far 0 70 0 - 8.3-10.8 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 4 assignments used, quality = 1.00: QB ALA 115 + H ALA 116 OK 100 100 100 100 2.6-2.8 1691=88, 2.9/565=53, 4.6/1662=31, 1295/533=29...(17) HG LEU 62 - H ALA 116 far 0 99 0 - 4.4-5.7 HG LEU 62 - H LEU 68 far 0 69 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 1 out of 9 assignments used, quality = 0.67: HB3 LEU 68 + H LEU 68 OK 67 68 100 99 2.2-3.5 4.0=79, 3.1/2514=37, 3.1/2534=33, 3.0/2528=27...(14) QB ALA 117 - H ALA 116 far 0 100 0 - 4.1-4.3 HG3 ARG 70 - H LEU 68 far 0 71 0 - 5.9-7.8 QB ALA 63 - H LEU 68 far 0 44 0 - 6.5-7.2 QB ALA 63 - H ALA 116 far 0 71 0 - 8.3-10.0 HB3 LYS 80 - H LEU 68 far 0 42 0 - 8.8-11.3 HB2 ARG 44 - H LEU 68 far 0 49 0 - 9.0-11.3 HB2 LEU 96 - H ALA 116 far 0 83 0 - 9.0-9.9 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 3 assignments used, quality = 0.95: HB2 CYS 69 + H CYS 69 OK 95 96 100 99 2.1-3.6 2552=84, 1.8/986=74, 4.3/198=41, 312/91=29...(9) HB3 PHE 50 - H CYS 69 far 0 71 0 - 7.6-8.6 HD3 ARG 44 - H CYS 69 far 0 85 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.75 A increased from 3.53 A): 1 out of 2 assignments used, quality = 0.99: HB3 CYS 69 + H CYS 69 OK 99 99 100 99 2.4-3.6 2545=86, 1.8/984=74, 4.3/198=40, 2542/96=24...(9) HG2 PRO 112 - H CYS 69 far 0 78 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 1 out of 6 assignments used, quality = 0.55: HB2 LEU 68 + H CYS 69 OK 55 57 100 97 2.5-3.3 4.3=66, 4.0/959=47, 3.1/2515=38, 3.1/2535=32...(10) QB GLU 67 - H CYS 69 far 0 97 0 - 4.5-5.6 QB GLN 71 - H CYS 69 far 0 99 0 - 4.5-6.1 HB3 GLN 64 - H CYS 69 far 0 99 0 - 7.1-8.2 QG GLU 90 - H CYS 69 far 0 99 0 - 8.8-12.1 QB GLU 85 - H CYS 69 far 0 97 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.68: HA CYS 69 + H ARG 70 OK 68 68 100 100 3.5-3.6 3.6=100 HD3 ARG 70 - H ARG 70 far 2 78 3 - 3.3-5.5 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 5 assignments used, quality = 0.88: QB ARG 70 + H ARG 70 OK 88 89 100 99 2.1-2.3 3.3=84, 276/222=36, 2.5/2607=31, 2.5/2603=29...(15) QG PRO 75 - H ARG 70 far 0 98 0 - 5.1-6.6 QB GLU 76 - H ARG 70 far 0 100 0 - 9.2-10.7 HB2 GLU 81 - H ARG 70 far 0 87 0 - 9.7-11.3 QB GLN 82 - H ARG 70 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 84 + H ARG 70 OK 99 100 100 99 2.8-3.7 2996/2.9=74, 2573/3.3=56, 2574/2607=41, 3002/4.3=40...(10) QD1 LEU 87 - H ARG 70 far 2 100 3 - 4.3-5.3 QD1 LEU 65 - H ARG 70 far 0 95 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + H ARG 70 far 12 100 13 - 4.6-7.2 QD2 LEU 68 + H ARG 70 far 2 73 3 - 4.3-6.3 Violated in 17 structures by 0.84 A. Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.93 A increased from 4.64 A): 1 out of 2 assignments used, quality = 0.91: QG2 VAL 88 + H ARG 70 OK 91 100 98 93 4.4-4.9 2561/4.3=62, 2557/4.3=61, 2554/3.6=55 ?HB3 LEU 73 - H ARG 70 far 15 99 15 - 4.6-7.2 Violated in 1 structures by 0.02 A. Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 5.50 A increased from 4.89 A): 1 out of 3 assignments used, quality = 0.80: HB3 TRP 72 + H ARG 74 OK 80 100 80 100 5.4-5.8 750/290=86, 1.8/2647=86, 228/291=78, 2642=58...(10) HB2 ASP 37 - H ARG 74 far 0 71 0 - 9.5-14.3 HD3 ARG 78 - H ARG 74 far 0 100 0 - 9.9-11.4 Violated in 16 structures by 0.20 A. Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 4.15 A increased from 3.50 A): 2 out of 3 assignments used, quality = 0.94: QD ARG 74 + H ARG 74 OK 85 98 88 99 2.2-4.5 1270/4.0=61, 2653/3.0=55, 5.2=52, ~1265=45...(13) HD3 PRO 75 + H ARG 74 OK 61 68 90 100 3.0-4.6 1.8/313=90, 4.8=64, 2688/314=34, 5.6/292=25...(14) HD2 ARG 70 - H ARG 74 far 4 73 5 - 4.3-5.7 Violated in 0 structures by 0.00 A. Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 0 out of 4 assignments used, quality = 0.00: QB ARG 70 + H ARG 74 far 7 89 8 - 3.8-5.3 QG PRO 75 + H ARG 74 far 0 98 0 - 4.9-6.0 QB GLU 76 + H ARG 74 far 0 100 0 - 5.8-6.7 QB GLN 82 + H ARG 74 far 0 100 0 - 9.3-10.5 Violated in 20 structures by 0.33 A. Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 4.29 A increased from 3.61 A): 3 out of 8 assignments used, quality = 0.97: QE MET 83 + H ARG 74 OK 76 100 78 98 3.3-4.8 2648/3.6=49, 2937/1001=42, 1635/1929=41, 1643/5.6=37...(10) HG2 ARG 70 + H ARG 74 OK 65 71 93 99 3.7-5.1 3659=80, 3.8/314=59, 1.8/2604=46, 3.0/2605=44...(8) HB3 ARG 74 + H ARG 74 OK 63 63 100 100 3.0-4.1 4.0=100 QB LEU 84 - H ARG 74 far 0 93 0 - 6.9-8.3 QD LYS 80 - H ARG 74 far 0 63 0 - 7.4-10.5 HG2 ARG 78 - H ARG 74 far 0 100 0 - 8.7-11.5 HB2 LEU 86 - H ARG 74 far 0 100 0 - 9.0-11.5 Violated in 0 structures by 0.00 A. Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + H ARG 74 far 7 56 13 - 3.4-4.4 HG3 ARG 70 + H ARG 74 far 0 90 0 - 5.0-6.0 HB3 ARG 78 + H ARG 74 far 0 90 0 - 7.5-9.1 HB3 LEU 68 + H ARG 74 far 0 60 0 - 8.2-9.5 Violated in 20 structures by 0.62 A. Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.54 A increased from 4.27 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 73 + H ARG 74 OK 99 99 100 100 2.5-4.6 4.6=94, 1.8/1004=83, 3.8/290=68, 3.1/1929=54...(14) ?HB3 LEU 73 + H ARG 74 OK 87 91 100 95 3.4-4.4 752/290=41, 235/3.6=40, 1920/1929=35, 1781/1001=33...(8) 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 2 assignments used, quality = 1.00: ?HB3 LEU 73 + H ARG 74 OK 100 100 100 100 3.4-4.4 1900/4.6=61, 2649/3.6=59, 2681/2704=57, 1906/290=55...(10) QD2 LEU 68 - H ARG 74 far 0 73 0 - 6.7-8.5 Violated in 0 structures by 0.00 A. Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 5.12 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 73 + H ARG 74 OK 97 100 98 100 4.4-5.4 1790=99, 106/290=82, 2.1/1929=79, 3.1/1004=79...(14) Violated in 3 structures by 0.02 A. Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H ARG 74 OK 99 99 100 100 1.9-4.4 1929=83, 1928/290=75, 1922/3.6=70, 3.1/1004=70...(15) ?HB3 LEU 73 - H ARG 74 poor 19 39 100 50 3.4-4.4 755/290=15, 237/3.6=15, 1777/1001=12, 1915/5.4=10...(6) HB3 ARG 44 - H ARG 74 far 0 81 0 - 7.3-8.8 Violated in 0 structures by 0.00 A. Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.41 A increased from 4.15 A): 3 out of 4 assignments used, quality = 0.96: ?HB3 LEU 73 + H ARG 74 OK 75 97 100 77 3.4-4.4 236/3.6=30, 754/290=27, 1901/4.6=25, 2636/2647=19...(7) HG LEU 73 + H ARG 74 OK 71 73 98 100 3.3-4.7 3.0/1004=64, 2.1/1929=59, 2.1/1001=57, 5.4=53...(14) QD1 LEU 84 + H ARG 74 OK 45 63 73 99 3.6-5.0 2683/313=53, 2996/314=42, 2680/2704=40, 2997/1929=34...(14) QD1 LEU 87 - H ARG 74 far 0 63 0 - 5.5-6.9 Violated in 0 structures by 0.00 A. Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 0 out of 5 assignments used, quality = 0.00: ?HB3 LEU 73 - H ARG 74 lone 18 100 100 18 3.4-4.4 2681/2704=18 QG2 VAL 77 - H ARG 74 far 0 100 0 - 5.7-7.7 QG1 VAL 77 - H ARG 74 far 0 96 0 - 7.2-9.7 QD2 LEU 86 - H ARG 74 far 0 100 0 - 9.4-10.9 QG1 VAL 88 - H ARG 74 far 0 90 0 - 9.6-11.3 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 1 assignment used, quality = 0.97: HG2 GLU 76 + H GLU 76 OK 97 97 100 100 2.2-3.9 2.5/1010=83, 2737=69, 1.8/1011=65, 2744/3.0=62...(12) Violated in 0 structures by 0.00 A. Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H GLU 76 OK 96 96 100 100 3.2-4.2 1741=82, 1737/294=68, 1027/296=55, 2694/3.6=54...(11) QG1 VAL 77 - H GLU 76 far 5 100 5 - 4.2-5.6 QD2 LEU 86 - H GLU 76 far 0 99 0 - 9.7-11.1 Violated in 1 structures by 0.01 A. Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.50 A increased from 5.08 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 + H GLU 76 far 5 96 5 - 5.4-7.8 QD1 LEU 84 + H GLU 76 far 0 99 0 - 5.9-6.5 QD1 LEU 87 + H GLU 76 far 0 99 0 - 8.3-9.2 Violated in 17 structures by 0.17 A. Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 78 + H GLU 76 far 0 87 0 - 5.2-6.4 HG3 ARG 70 + H GLU 76 far 0 87 0 - 7.1-8.8 HB3 LYS 80 + H GLU 76 far 0 96 0 - 7.5-8.9 Violated in 20 structures by 0.75 A. Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 1 out of 3 assignments used, quality = 0.84: QB GLU 76 + H GLU 76 OK 84 85 100 99 2.1-2.8 3.4=90, 2.5/1005=42, 4.0/294=37, 2.5/1011=34...(14) QG PRO 75 - H GLU 76 far 0 76 0 - 4.0-4.5 QB GLN 82 - H GLU 76 far 0 97 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.57 A increased from 4.06 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + H GLU 76 OK 100 100 100 100 1.9-4.5 2741=94, 2.5/1010=92, 1.8/1005=88, 2743/3.0=78...(12) Violated in 0 structures by 0.00 A. Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.83: HB3 ARG 74 + H GLU 76 OK 71 100 88 81 2.9-4.8 4.5/310=33, 4.0/305=29, 4.5/2705=26, 6.0/2719=21...(7) QE MET 83 + H GLU 76 OK 44 76 100 58 2.8-3.5 1643/3.6=41, 1647/296=15, 1641/5.6=12, 996/305=4 HG2 ARG 78 - H GLU 76 far 0 63 0 - 5.7-7.7 HG LEU 84 - H GLU 76 far 0 78 0 - 8.5-9.9 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 1 assignment used, quality = 0.00: HB2 LYS 80 + H GLU 76 far 0 100 0 - 6.6-7.8 Violated in 20 structures by 3.26 A. Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 1 out of 1 assignment used, quality = 0.57: HG2 GLU 76 + H VAL 77 OK 57 57 100 100 1.9-2.9 2.5/1017=77, 2779/2763=63, 1.8/2755=63, 5.3=50...(9) Violated in 0 structures by 0.00 A. Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.70 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.98: HB VAL 77 + H VAL 77 OK 98 98 100 100 2.5-3.7 2774=86, 2.1/1737=81, 2.1/2763=65, 2759/295=53...(14) HB2 MET 83 - H VAL 77 far 0 83 0 - 6.2-7.8 Violated in 0 structures by 0.00 A. Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 1 out of 4 assignments used, quality = 0.99: QB GLU 76 + H VAL 77 OK 99 100 100 99 2.8-3.7 4.0=75, 3.4/294=57, 2.5/1015=52, 1731/1737=45...(9) QG PRO 75 - H VAL 77 far 0 98 0 - 5.6-6.1 QB GLN 82 - H VAL 77 far 0 100 0 - 7.5-8.3 QB ARG 70 - H VAL 77 far 0 89 0 - 8.3-9.9 Violated in 1 structures by 0.00 A. Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 4.31 A increased from 3.63 A): 2 out of 6 assignments used, quality = 0.66: QE MET 83 + H VAL 77 OK 56 71 100 79 2.8-4.3 1645/1019=33, 1025/295=32, 1730/1737=29, 1643/6.9=17...(8) HG2 ARG 78 + H VAL 77 OK 22 83 28 98 3.9-5.8 2817/1737=53, 4.9/295=52, 3.0/1019=50, 1.8/2832=44...(9) QD LYS 80 - H VAL 77 far 0 99 0 - 8.1-9.1 HG2 ARG 70 - H VAL 77 far 0 100 0 - 8.2-11.2 QB LEU 84 - H VAL 77 far 0 99 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 5.03 A increased from 4.02 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 78 + H VAL 77 OK 100 100 100 100 4.3-5.1 1026/295=90, 1729/1737=84, 3.0/2832=55, 2776/1016=55...(11) HG3 ARG 70 - H VAL 77 far 0 100 0 - 9.3-11.0 Violated in 3 structures by 0.01 A. Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H ARG 78 OK 100 100 100 100 3.9-4.7 3.5/1026=75, 3.0/2829=67, 2808/1027=62, 3.0/2831=61...(12) HE2 LYS 80 - H ARG 78 far 0 93 0 - 6.6-9.9 Violated in 1 structures by 0.00 A. Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 5.34 A increased from 4.74 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 78 + H ARG 78 OK 100 100 100 100 4.9-5.3 1.8/1020=95, 3.5/1026=90, 2837=87, 3.0/2829=83...(11) Violated in 2 structures by 0.00 A. Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 5.27 A increased from 4.69 A): 1 out of 1 assignment used, quality = 0.96: HG2 MET 83 + H ARG 78 OK 96 100 100 96 4.5-5.3 2946/4.0=73, 2780/4.0=59, 2983=48, 3.3/1025=39 Violated in 3 structures by 0.00 A. Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 5.19 A increased from 4.62 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 76 + H ARG 78 OK 100 100 100 100 4.2-5.0 5.3/295=68, 2737/296=66, 2779/4.0=65, 3.9/300=64...(8) HG2 GLU 81 - H ARG 78 far 0 68 0 - 9.8-12.5 Violated in 0 structures by 0.00 A. Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.90 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + H ARG 78 OK 100 100 100 100 3.5-3.7 2759=100, 2.1/1027=82, 2774/295=59, 2775/2829=35...(11) Violated in 0 structures by 0.00 A. Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.88 A increased from 3.27 A): 2 out of 7 assignments used, quality = 0.94: HG2 ARG 78 + H ARG 78 OK 83 83 100 100 2.4-4.1 3.0/1026=65, 2829=56, 272/3.0=53, 1.8/2831=53...(12) QE MET 83 + H ARG 78 OK 67 71 100 95 2.2-3.8 1645/1026=41, 1018/295=37, 3.3/1022=34, 1647=30...(11) QD LYS 80 - H ARG 78 far 0 99 0 - 7.2-8.4 HG2 ARG 70 - H ARG 78 far 0 100 0 - 8.6-11.4 QB LEU 84 - H ARG 78 far 0 99 0 - 8.7-9.6 HB2 LEU 86 - H ARG 78 far 0 90 0 - 9.5-11.9 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 4 assignments used, quality = 0.99: HB3 ARG 78 + H ARG 78 OK 99 100 100 100 2.6-3.0 4.0=64, 1729/1027=47, 3.0/2829=39, 3.0/2831=34...(15) HB3 LYS 80 - H ARG 78 far 0 68 0 - 8.1-8.8 HG3 ARG 70 - H ARG 78 far 0 100 0 - 9.2-11.1 Violated in 0 structures by 0.00 A. Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 1 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H ARG 78 OK 100 100 100 100 1.9-2.2 1738=84, 1737/295=57, 2.1/2759=52, 1729/1026=41...(16) QG1 VAL 77 - H ARG 78 far 0 96 0 - 4.1-4.2 QD2 LEU 86 - H ARG 78 far 0 100 0 - 8.0-9.5 Violated in 0 structures by 0.00 A. Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 2 out of 4 assignments used, quality = 1.00: QG2 VAL 77 + H VAL 77 OK 99 100 100 100 1.8-2.5 1737=88, 2.1/1016=44, 1027/295=42, 2.1/2763=42...(19) QG1 VAL 77 + H VAL 77 OK 87 96 93 99 2.6-3.8 2.1/1737=58, 2763=46, 672/3.0=45, 2.1/1016=44...(13) QD2 LEU 86 - H VAL 77 far 0 100 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 5.22 A increased from 4.64 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + H SER 79 OK 100 100 100 100 4.6-5.1 1.8/1030=89, 3.5/1035=86, 2839=81, 3.0/2830=73...(11) HE2 LYS 80 - H SER 79 far 0 93 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.84 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.96: HD3 ARG 78 + H SER 79 OK 96 96 100 100 4.1-4.9 3.5/1035=79, 1.8/1029=71, 3.0/2830=65, 3.0/2833=63...(10) Violated in 1 structures by 0.00 A. Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.45: QG GLN 82 + H SER 79 OK 45 63 100 72 3.1-3.7 2934=40, 1056/322=30, 4.5/320=29, 1354/326=5 Violated in 1 structures by 0.00 A. Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 76 + H SER 79 far 0 57 0 - 8.6-9.2 Violated in 20 structures by 5.30 A. Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 0 out of 1 assignment used, quality = 0.00: HB2 LYS 80 + H SER 79 far 0 81 0 - 6.6-7.6 Violated in 20 structures by 3.43 A. Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 0 out of 7 assignments used, quality = 0.00: QE MET 83 + H SER 79 far 5 97 5 - 3.8-4.8 HG2 ARG 78 + H SER 79 far 0 99 0 - 4.0-4.7 QD LYS 80 + H SER 79 far 0 81 0 - 5.6-7.6 QB LEU 84 + H SER 79 far 0 99 0 - 7.7-8.2 HB2 LEU 86 + H SER 79 far 0 100 0 - 8.7-11.1 HG2 ARG 70 + H SER 79 far 0 87 0 - 9.3-12.4 Violated in 16 structures by 0.22 A. Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 1 out of 3 assignments used, quality = 0.86: HB3 ARG 78 + H SER 79 OK 86 87 100 99 2.6-3.1 3.0/328=61, 4.6=48, 3.0/2830=35, 3.0/2833=33...(13) HB3 LYS 80 - H SER 79 far 0 96 0 - 7.1-7.7 Violated in 0 structures by 0.00 A. Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 5.50 A increased from 4.86 A): 1 out of 4 assignments used, quality = 0.96: QG2 VAL 77 + H SER 79 OK 96 96 100 100 5.1-5.6 2766=94, 1729/1035=84, 1027/4.6=79, 2817/2830=67...(12) QG1 VAL 77 - H SER 79 far 0 100 0 - 6.7-7.4 QD2 LEU 86 - H SER 79 far 0 99 0 - 6.7-7.8 Violated in 10 structures by 0.02 A. Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 1 out of 1 assignment used, quality = 0.99: HE3 LYS 80 + H LYS 80 OK 99 99 100 100 2.2-4.0 1.8/1039=83, 2.5/1040=80, 2895=64, 2876/3.6=61...(13) Violated in 0 structures by 0.00 A. Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-3.4 2.5/1040=76, 1.8/1037=75, 285/2.9=63, 2893=60...(14) HD2 ARG 78 - H LYS 80 far 0 87 0 - 8.0-8.4 HD2 ARG 66 - H LYS 80 far 0 99 0 - 9.0-13.0 Violated in 0 structures by 0.00 A. Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 1 out of 7 assignments used, quality = 0.93: QD LYS 80 + H LYS 80 OK 93 93 100 100 1.7-3.5 2.5/1039=60, 289/4.0=59, 2.5/1041=58, 5.1=58...(14) QE MET 83 - H LYS 80 far 0 87 0 - 4.6-5.0 QB LEU 84 - H LYS 80 far 0 100 0 - 5.6-6.0 HG2 ARG 70 - H LYS 80 far 0 97 0 - 6.5-9.3 HG2 ARG 78 - H LYS 80 far 0 95 0 - 8.0-8.5 HB2 LEU 86 - H LYS 80 far 0 98 0 - 9.5-12.1 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 2 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 100 100 100 100 1.9-3.9 4.9=89, 2.5/1040=79, ~283=58, 3.9/1039=57...(9) Violated in 0 structures by 0.00 A. Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.96: HB3 LYS 80 + H LYS 80 OK 96 96 100 100 2.7-3.6 4.0=100 HB3 ARG 78 - H LYS 80 far 0 87 0 - 5.8-6.2 HG3 ARG 70 - H LYS 80 far 0 87 0 - 6.4-8.3 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 2 assignments used, quality = 0.99: HB2 LYS 80 + H LYS 80 OK 99 99 100 100 2.4-3.6 4.0=100 QB ARG 66 - H LYS 80 far 0 87 0 - 7.6-9.1 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 4 assignments used, quality = 0.81: HE2 LYS 80 + H GLU 81 OK 81 81 100 100 2.1-3.9 2.5/2896=75, 3.9/1047=68, 4.8/1048=64, 2894=63...(10) HD2 ARG 66 - H GLU 81 far 0 60 0 - 7.4-11.9 HD3 ARG 66 - H GLU 81 far 0 78 0 - 7.5-10.4 HD2 ARG 78 - H GLU 81 far 0 100 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.83 A increased from 4.55 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + H GLU 81 OK 99 100 100 99 4.2-4.8 2861/3.6=67, 1080/337=57, 1074/350=56, 2849/1048=55...(6) QD1 LEU 87 - H GLU 81 far 0 100 0 - 7.4-7.9 Violated in 0 structures by 0.00 A. Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.92: HG3 LYS 80 + H GLU 81 OK 92 99 93 100 2.3-4.7 3.0/1048=74, 3.0/1049=71, 5.0=67, 2.5/2896=57...(14) Violated in 3 structures by 0.03 A. Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 95 96 100 100 1.9-3.9 1.8/1049=70, 4.4=63, 3.0/1047=46, 4.0/334=39...(16) HG3 ARG 70 - H GLU 81 far 0 87 0 - 6.9-8.9 HB3 ARG 78 - H GLU 81 far 0 87 0 - 7.2-7.7 Violated in 3 structures by 0.02 A. Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.89 A increased from 3.11 A): 1 out of 1 assignment used, quality = 0.83: HB2 LYS 80 + H GLU 81 OK 83 83 100 100 3.4-3.9 1.8/1048=79, 4.4=71, 3.0/1047=50, 4.0/334=43...(16) Violated in 0 structures by 0.00 A. Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.65 A increased from 3.08 A): 1 out of 5 assignments used, quality = 0.87: HB2 GLU 81 + H GLU 81 OK 87 87 100 100 2.8-3.6 2921=78, 1.8/2920=69, 3.0/1051=56, 3.0/1052=55...(16) QB GLN 82 - H GLU 81 far 0 100 0 - 4.1-4.6 QG PRO 75 - H GLU 81 far 0 98 0 - 4.8-5.9 QB ARG 70 - H GLU 81 far 0 89 0 - 6.1-7.9 HB2 GLU 113 - H GLU 81 far 0 81 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 1 out of 3 assignments used, quality = 0.83: HG3 GLU 81 + H GLU 81 OK 83 83 100 100 1.7-2.5 1.8/1052=71, 3.0/1050=55, 3.0/2920=52, 1375/3.0=49...(14) HB2 MET 83 - H GLU 81 far 0 83 0 - 5.3-7.0 HG3 GLU 113 - H GLU 81 far 0 73 0 - 9.1-11.3 Violated in 0 structures by 0.00 A. Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLU 81 + H GLU 81 OK 99 99 100 100 2.6-3.7 1.8/1051=75, 2912=69, 3.0/1050=56, 3.0/2920=54...(14) QG GLN 82 - H GLU 81 far 0 83 0 - 4.1-6.3 Violated in 4 structures by 0.00 A. Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + H GLN 82 OK 96 96 100 100 3.4-3.5 3.6=100 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 2 assignments used, quality = 0.93: HE2 LYS 80 + H GLN 82 OK 93 95 100 99 4.5-5.6 2894/335=60, 285/2905=56, 4.8/1060=55, 3.9/1061=44...(8) HD2 ARG 66 - H GLN 82 far 0 100 0 - 9.5-13.6 Violated in 4 structures by 0.01 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; 4.02 A increased from 3.22 A): 1 out of 2 assignments used, quality = 0.80: QG GLN 82 + H GLN 82 OK 80 81 100 99 2.5-4.0 4.3=79, 4.5/347=47, 305/2.9=44, 1031/322=39...(12) HG2 GLU 113 - H GLN 82 far 0 100 0 - 9.6-12.2 Violated in 1 structures by 0.00 A. Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 85 + H GLN 82 far 0 85 0 - 4.2-5.1 Violated in 20 structures by 1.04 A. Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 4.57 A increased from 3.85 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLU 81 + H GLN 82 OK 99 99 100 100 3.1-4.5 2914=99, 3.0/1062=82, 1375/3.6=74, 2913/335=60...(11) HB2 MET 83 + H GLN 82 OK 58 99 60 98 4.3-5.9 4.0/347=67, 3.0/2982=45, 2977/1646=40, 1.8/1061=36...(9) Violated in 0 structures by 0.00 A. Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 0 out of 0 assignments used, quality = 0.00: Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 5.27 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.91: HB3 LYS 80 + H GLN 82 OK 91 96 95 100 4.3-5.6 1048/335=83, 3.0/2905=73, 4.8/1054=49, 3.0/1061=48...(10) HB3 ARG 78 - H GLN 82 far 2 87 3 - 5.5-6.3 HG3 ARG 70 - H GLN 82 far 0 87 0 - 8.5-10.2 Violated in 3 structures by 0.04 A. Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 2 out of 3 assignments used, quality = 0.57: HG2 LYS 80 + H GLN 82 OK 39 71 58 95 4.0-6.6 3.0/1060=46, 5.0/339=45, 3.9/2905=43, 3.9/1054=37...(10) HB3 MET 83 + H GLN 82 OK 29 89 35 94 4.3-6.1 4.0/347=61, 3.0/2982=39, 4.2/1646=33, 1.8/1058=26...(7) Violated in 9 structures by 0.18 A. Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 1 out of 3 assignments used, quality = 0.53: HB3 GLU 81 + H GLN 82 OK 53 60 100 88 3.0-3.8 4.6=43, 4.0/335=39, 3.0/2914=38, 6.1/2905=16...(8) QG PRO 75 - H GLN 82 far 0 87 0 - 5.6-7.1 QB ARG 70 - H GLN 82 far 0 97 0 - 7.3-8.9 Violated in 1 structures by 0.01 A. Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 1 out of 3 assignments used, quality = 0.95: HG3 GLN 91 + HE21 GLN 91 OK 95 95 100 100 2.1-3.5 3.5=100 HB3 LEU 62 - HE21 GLN 91 far 0 78 0 - 8.5-12.9 QG2 THR 56 - HE21 GLN 91 far 0 98 0 - 8.6-11.2 Violated in 0 structures by 0.00 A. Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 2 out of 5 assignments used, quality = 0.98: QB ALA 95 + HE21 GLN 91 OK 98 99 100 99 1.8-3.5 1719/1.7=82, 1720=65, ~446=36, 2.1/416=32...(7) QG ARG 48 + HE21 GLN 91 OK 23 100 33 69 2.9-6.5 3.4/414=52, ~1995=30, 6.0/416=8 QG ARG 46 - HE21 GLN 91 far 0 63 0 - 7.9-10.5 QG ARG 66 - HE21 GLN 91 far 0 63 0 - 9.5-12.3 QB ALA 43 - HE21 GLN 91 far 0 97 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE21 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 HG LEU 87 - HE21 GLN 91 far 0 78 0 - 9.1-10.7 Violated in 0 structures by 0.00 A. Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 70 + H MET 83 far 0 87 0 - 7.3-11.5 HA LEU 73 + H MET 83 far 0 71 0 - 8.0-9.3 QD ARG 74 + H MET 83 far 0 92 0 - 8.9-11.2 Violated in 20 structures by 2.93 A. Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 5.50 A increased from 4.97 A): 1 out of 2 assignments used, quality = 0.99: HD2 ARG 78 + H MET 83 OK 99 100 100 99 5.3-5.7 3.5/1077=76, 1642/1648=64, 1029/349=56, ~2812=54 HE2 LYS 80 - H MET 83 far 0 93 0 - 6.1-7.0 Violated in 19 structures by 0.11 A. Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.60 A increased from 3.39 A): 1 out of 2 assignments used, quality = 0.95: HG2 MET 83 + H MET 83 OK 95 100 95 100 2.1-4.0 2984=67, 311/2.9=51, 1.8/2981=51, 3.3/1070=49...(14) HB2 CYS 69 - H MET 83 far 0 100 0 - 7.6-9.1 Violated in 4 structures by 0.05 A. Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 1 assignment used, quality = 0.00: HB VAL 77 + H MET 83 far 0 100 0 - 8.8-10.1 Violated in 20 structures by 6.36 A. Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.72 A increased from 3.31 A): 1 out of 7 assignments used, quality = 0.87: QE MET 83 + H MET 83 OK 87 87 100 100 3.4-3.7 1648=77, 3.3/1068=54, 1640/2.9=42, 3.3/2981=41...(17) QB LEU 84 - H MET 83 far 3 100 3 - 4.0-4.5 HB2 LEU 86 - H MET 83 far 0 98 0 - 5.0-7.4 QD LYS 80 - H MET 83 far 0 93 0 - 5.3-7.1 HG2 ARG 78 - H MET 83 far 0 95 0 - 6.8-7.2 HG2 ARG 70 - H MET 83 far 0 97 0 - 7.4-10.0 Violated in 2 structures by 0.00 A. Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 5.50 A increased from 4.98 A): 1 out of 1 assignment used, quality = 0.82: QD2 LEU 73 + H MET 83 OK 82 93 88 100 4.3-6.1 1784/2.9=85, 2.1/1073=79, 3067/1074=76, 2937/1648=74...(12) Violated in 13 structures by 0.11 A. Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.49 A increased from 5.16 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H MET 83 OK 99 99 100 100 3.4-5.5 2997/1074=91, 2.1/1072=78, 1924/2.9=75, 1635/1648=74...(13) QD2 LEU 62 - H MET 83 far 0 96 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + H MET 83 OK 99 99 100 100 3.5-3.7 3025/348=71, 3004/4.0=58, 2.3/3014=54, 1636/1648=51...(14) QD1 LEU 87 - H MET 83 far 0 99 0 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.30 A. Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 LEU 73 + H MET 83 far 0 93 0 - 6.1-8.1 Violated in 20 structures by 1.23 A. Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 4.69 A increased from 3.95 A): 1 out of 3 assignments used, quality = 0.96: HB3 ARG 78 + H MET 83 OK 96 97 100 99 4.1-4.7 1645/1648=69, 2946/1068=64, 2953/2981=49, 4.6/349=48...(6) HG3 ARG 70 - H MET 83 far 0 97 0 - 8.2-9.7 Violated in 0 structures by 0.00 A. Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 1 out of 4 assignments used, quality = 0.92: HB2 MET 83 + H LEU 84 OK 92 95 100 97 2.5-3.4 4.1=57, 3004/1080=48, 4.0/348=39, 3000/1079=21...(14) HG3 GLU 81 - H LEU 84 far 0 95 0 - 5.7-6.3 HG3 GLU 113 - H LEU 84 far 0 89 0 - 9.6-11.8 HB VAL 77 - H LEU 84 far 0 90 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 1 out of 7 assignments used, quality = 0.96: QB LEU 84 + H LEU 84 OK 96 99 100 97 2.2-2.6 3013=61, 2.3/1080=43, 1087/354=33, 321/3022=29...(14) QE MET 83 - H LEU 84 far 0 97 0 - 3.6-4.2 HB2 LEU 86 - H LEU 84 far 0 100 0 - 4.6-6.9 QD LYS 80 - H LEU 84 far 0 81 0 - 5.7-7.0 HG2 ARG 70 - H LEU 84 far 0 87 0 - 6.5-8.1 HG2 ARG 78 - H LEU 84 far 0 99 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H LEU 84 OK 100 100 100 100 1.8-2.1 3025=99, 2.3/1079=75, 2.1/3022=49, 3004/1078=45...(17) QD1 LEU 87 - H LEU 84 far 0 100 0 - 3.6-4.2 QD1 LEU 65 - H LEU 84 far 0 95 0 - 9.3-10.0 QD2 LEU 89 - H LEU 84 far 0 100 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 84 OK 99 99 100 100 2.5-3.9 2997/1080=95, 2939/1079=80, 2940/3.0=76, 2.1/1082=70...(14) QD2 LEU 62 - H LEU 84 far 0 96 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 99 99 100 100 3.0-5.1 3067/1080=86, 2.1/1081=84, 2973/3.6=77, 2941/3.0=68...(16) 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 2 assignments used, quality = 0.00: HB2 MET 83 + H GLU 85 far 0 65 0 - 5.2-5.7 HG3 GLU 81 + H GLU 85 far 0 65 0 - 5.8-6.4 Violated in 20 structures by 1.75 A. Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 + H GLU 85 far 0 95 0 - 4.0-4.3 HB2 LEU 87 + H GLU 85 far 0 98 0 - 6.7-7.3 Violated in 20 structures by 1.10 A. Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 1 out of 2 assignments used, quality = 0.70: HG2 GLU 85 + H GLU 85 OK 70 78 100 89 2.2-2.6 2911=59, 1.8/3037=40, ~325=24, 5.1/358=22...(8) HG2 GLU 81 - H GLU 85 far 0 100 0 - 5.6-7.2 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 5 assignments used, quality = 0.00: HB2 GLU 81 + H GLU 85 far 0 97 0 - 4.4-5.3 QB GLN 82 + H GLU 85 far 0 100 0 - 5.3-5.5 QB ARG 70 + H GLU 85 far 0 73 0 - 6.8-8.0 QG PRO 75 + H GLU 85 far 0 90 0 - 6.8-8.4 HB2 GLU 113 + H GLU 85 far 0 93 0 - 7.8-9.0 Violated in 20 structures by 1.11 A. Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 1 out of 6 assignments used, quality = 0.90: QB LEU 84 + H GLU 85 OK 90 93 100 97 2.2-2.6 3012=58, 1079/354=51, 2.3/3024=36, 3009/358=25...(14) HB2 LEU 86 - H GLU 85 far 0 100 0 - 4.5-6.4 QE MET 83 - H GLU 85 far 0 100 0 - 6.0-6.5 QD LYS 80 - H GLU 85 far 0 63 0 - 6.7-8.3 HG2 ARG 70 - H GLU 85 far 0 71 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.50 A increased from 5.19 A): 2 out of 5 assignments used, quality = 0.74: HB3 LEU 86 + H GLU 85 OK 62 96 65 100 4.7-6.2 3.2/358=95, 4.1/357=68, 6.8=53, 3.1/1090=44...(11) HB3 LEU 89 + H GLU 85 OK 31 99 38 85 5.2-6.1 5.7/1089=52, 1886/5.8=47, 5.7/1090=21, 8.4/1091=13 HB3 LEU 65 - H GLU 85 far 0 76 0 - 7.5-8.9 HB3 LEU 62 - H GLU 85 far 0 96 0 - 8.5-9.7 Violated in 1 structures by 0.00 A. Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + H GLU 85 OK 99 100 100 99 3.1-4.0 3151/3.0=81, ~3032=50, ~3033=37, 1107/357=32...(11) Violated in 0 structures by 0.00 A. Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.97 A increased from 4.42 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 86 + H GLU 85 OK 100 100 100 100 3.6-5.1 3077/360=81, 827/5.8=54, 1105/357=51, 3031/3040=47...(13) QG1 VAL 88 + H GLU 85 OK 74 90 83 100 5.0-5.3 2.1/1089=84, 2998/1087=72, ~3151=59, 3032/3.0=45...(10) QG2 VAL 77 - H GLU 85 far 0 100 0 - 8.9-10.5 Violated in 0 structures by 0.00 A. Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 4.18 A increased from 3.93 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + H GLU 85 OK 100 100 100 100 4.0-4.2 2.3/1087=89, 3024=87, 1080/354=71, 2.1/3021=48...(15) QD1 LEU 87 + H GLU 85 OK 98 100 100 98 3.9-4.3 3123/3.6=66, 1104/357=45, 3097/354=44, 3117/1087=32...(14) QD2 LEU 89 - H GLU 85 far 0 100 0 - 7.1-7.6 QD1 LEU 65 - H GLU 85 far 0 95 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 88 + H LEU 86 far 0 99 0 - 4.7-4.9 HB2 LEU 87 + H LEU 86 far 0 100 0 - 5.6-6.1 Violated in 20 structures by 0.85 A. Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 0 out of 3 assignments used, quality = 0.00: HB2 MET 83 + H LEU 86 far 0 95 0 - 4.6-5.7 HG3 GLU 81 + H LEU 86 far 0 95 0 - 8.4-8.8 HG3 GLU 113 + H LEU 86 far 0 89 0 - 9.6-12.0 Violated in 20 structures by 1.57 A. Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 0 out of 3 assignments used, quality = 0.00: QB GLN 82 + H LEU 86 far 0 89 0 - 5.5-6.3 QB ARG 70 + H LEU 86 far 0 100 0 - 8.0-9.2 QG PRO 75 + H LEU 86 far 0 100 0 - 8.3-9.8 Violated in 20 structures by 1.95 A. Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 3.65 A increased from 2.92 A): 2 out of 5 assignments used, quality = 0.92: HB2 LEU 86 + H LEU 86 OK 87 87 100 100 2.1-3.6 3.2=100 HG LEU 86 + H LEU 86 OK 42 76 55 100 2.0-4.3 2.1/3077=69, 2.1/1099=66, 337/3.0=48, 3075=43...(16) QB LEU 84 - H LEU 86 far 0 65 0 - 4.1-4.4 HG LEU 87 - H LEU 86 far 0 68 0 - 5.8-6.1 QE MET 83 - H LEU 86 far 0 98 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.96: HB3 LEU 86 + H LEU 86 OK 96 96 100 100 2.2-3.6 3.2=100 HB3 LEU 89 - H LEU 86 far 0 99 0 - 5.0-5.5 HB3 LEU 65 - H LEU 86 far 0 76 0 - 8.1-9.6 Violated in 0 structures by 0.00 A. Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 86 OK 99 99 100 100 3.3-4.0 3114/3.2=84, 1106/359=73, 3134/1101=50, 3093/362=50...(12) HG LEU 65 - H LEU 86 far 0 92 0 - 9.1-12.0 QD2 LEU 68 - H LEU 86 far 0 73 0 - 9.9-12.3 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 4 assignments used, quality = 1.00: QD2 LEU 86 + H LEU 86 OK 100 100 100 100 1.9-3.1 3077=100, 827/3.0=70, 2.1/1099=66, 2.1/3075=50...(18) QG1 VAL 88 - H LEU 86 far 0 90 0 - 5.9-6.1 QG2 VAL 77 - H LEU 86 far 0 100 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 1 out of 2 assignments used, quality = 0.97: QD1 LEU 86 + H LEU 86 OK 97 97 100 100 3.2-3.7 3080=96, 2.1/3077=72, 3055/3.2=66, 2.1/3075=53...(20) Violated in 0 structures by 0.00 A. Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.50 A increased from 5.17 A): 1 out of 3 assignments used, quality = 0.84: QD1 LEU 73 + H LEU 86 OK 84 99 85 100 3.8-5.9 2.1/1101=85, 3110/1097=76, 1103/359=72, 2997/3023=71...(16) QD2 LEU 62 - H LEU 86 far 0 100 0 - 7.8-8.5 Violated in 8 structures by 0.09 A. Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 5.16 A increased from 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 86 OK 100 100 100 100 4.1-4.9 3068/3080=83, 1102/359=76, 3134/1097=72, 3065/3.2=70...(15) 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 1 assignment used, quality = 1.00: QD2 LEU 73 + H LEU 87 OK 100 100 100 100 3.4-4.0 1788=82, 3134/1106=70, 3133/1104=68, 2.1/1103=59...(12) Violated in 0 structures by 0.00 A. Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 5.10 A increased from 4.80 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + H LEU 87 OK 100 100 100 100 3.6-5.1 3115/1104=92, 2.1/1102=89, 1927=89, 3110/1106=87...(11) QD2 LEU 62 - H LEU 87 far 0 100 0 - 7.6-8.0 HB3 ARG 44 - H LEU 87 far 0 93 0 - 8.6-11.1 Violated in 2 structures by 0.00 A. Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.99: QD1 LEU 87 + H LEU 87 OK 99 99 100 100 1.5-1.7 3096=75, 2.1/3091=62, 2.1/3100=58, 3.1/1110=53...(20) QD1 LEU 84 - H LEU 87 far 0 99 0 - 4.9-5.5 QD2 LEU 89 - H LEU 87 far 0 100 0 - 6.9-7.2 QD1 LEU 65 - H LEU 87 far 0 83 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.56 A increased from 4.06 A): 1 out of 4 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 99 99 100 100 4.1-4.6 4.7=90, 827/3.6=82, 3077/359=75, 3.1/1108=72...(14) QG1 VAL 88 - H LEU 87 far 0 76 0 - 5.5-5.7 QG2 VAL 77 - H LEU 87 far 0 100 0 - 8.9-10.9 Violated in 5 structures by 0.00 A. Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + H LEU 87 OK 100 100 100 100 1.8-2.4 3091=97, 2.1/1104=74, 847/3.0=66, 2.1/3100=65...(18) HG LEU 65 - H LEU 87 far 0 78 0 - 7.1-10.2 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 2 assignments used, quality = 0.86: QG2 VAL 88 + H LEU 87 OK 86 87 100 98 3.1-3.9 3161/364=61, 4.3/366=42, 6.5=27, 6.6/1104=26...(14) Violated in 0 structures by 0.00 A. Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 100 100 100 100 2.2-3.1 4.1=96, 3.2/359=70, 3.1/1105=50, 1.8/1109=50...(16) HB3 LEU 89 - H LEU 87 far 0 100 0 - 5.4-5.9 HB3 LEU 65 - H LEU 87 far 0 90 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.46 A increased from 3.07 A): 2 out of 6 assignments used, quality = 0.96: HB2 LEU 86 + H LEU 87 OK 86 87 100 99 2.4-3.5 4.1=60, 1.8/1108=56, 3.2/359=53, 3.1/1105=35...(16) HG LEU 87 + H LEU 87 OK 68 68 100 100 3.4-3.5 2.1/1104=66, 2.1/3091=61, 3.0/1110=55, 3100=51...(16) HG LEU 86 - H LEU 87 far 0 76 0 - 4.0-5.0 QB LEU 84 - H LEU 87 far 0 65 0 - 4.7-5.1 QE MET 83 - H LEU 87 far 0 98 0 - 6.5-7.2 QB ARG 48 - H LEU 87 far 0 100 0 - 8.5-9.9 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 2 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 87 OK 99 100 100 99 3.0-3.2 4.0=59, 3.1/1104=49, 3.1/1106=46, 3.0/3100=45...(19) HB VAL 88 - H LEU 87 far 0 100 0 - 4.4-4.6 Violated in 0 structures by 0.00 A. Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + H ALA 95 OK 100 100 100 100 2.0-2.3 2.9=98, 3.6/445=34, 1725/431=25, 3232/3241=17...(16) QG ARG 48 - H ALA 95 far 0 100 0 - 6.7-8.9 Violated in 0 structures by 0.00 A. Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 5.50 A increased from 4.77 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H ALA 95 OK 99 99 100 100 4.0-5.6 3311/1111=81, 2.1/1113=80, 4.8/445=78, 1749/1114=62...(13) Violated in 13 structures by 0.05 A. Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 5.41 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.81: QD1 LEU 96 + H ALA 95 OK 81 81 100 100 4.7-5.5 2.1/1112=77, 4.8/445=76, 5.6/1111=66, 768/439=61...(19) Violated in 3 structures by 0.01 A. Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: QB TYR 52 + H ALA 95 OK 100 100 100 100 4.4-4.7 1713/1111=89, ~246=51, ~1717=51, 1749/1112=50...(9) 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; 4.72 A increased from 4.45 A): 2 out of 2 assignments used, quality = 0.90: HB3 CYS 69 + H VAL 88 OK 77 99 100 77 3.9-4.8 2557/1121=68, 2560/1123=27 HG2 PRO 112 + H VAL 88 OK 59 78 78 97 4.4-5.1 1129/401=67, 3149/1121=52, 3789/3.9=48, ~3139=42...(6) Violated in 0 structures by 0.00 A. Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 2 out of 2 assignments used, quality = 1.00: HB2 LEU 87 + H VAL 88 OK 98 100 100 98 2.3-2.9 1.8/1119=43, 3107=37, 1110/369=37, 3.1/1123=35...(18) HB VAL 88 + H VAL 88 OK 96 99 100 97 2.6-2.7 2.1/1121=59, 4.0=49, 2.1/1122=43, 1130/401=37...(13) Violated in 0 structures by 0.00 A. Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 4.49 A increased from 3.78 A): 1 out of 6 assignments used, quality = 0.96: HG LEU 87 + H VAL 88 OK 96 96 100 100 4.1-4.4 2.1/1123=85, 2.1/3093=74, 3.0/1119=71, 3102=67...(17) HG LEU 84 - H VAL 88 far 0 78 0 - 5.0-6.8 HG LEU 86 - H VAL 88 far 0 98 0 - 5.9-7.3 HG3 PRO 112 - H VAL 88 far 0 71 0 - 6.1-6.8 QE MET 83 - H VAL 88 far 0 76 0 - 7.3-8.2 QB ARG 48 - H VAL 88 far 0 93 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 4.05 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.71: HB3 LEU 87 + H VAL 88 OK 71 71 100 100 3.8-4.1 4.4=76, 1.8/3107=69, 3.1/1123=60, 4.0/369=53...(17) HG LEU 89 - H VAL 88 far 0 89 0 - 7.1-7.4 Violated in 3 structures by 0.01 A. Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 5.40 A increased from 4.55 A): 3 out of 5 assignments used, quality = 1.00: HB3 LEU 86 + H VAL 88 OK 100 100 100 100 4.4-5.4 4.1/369=82, 3.2/362=82, 5.6/372=57, 6.0/1119=51...(14) HB3 LEU 89 + H VAL 88 OK 99 99 100 100 5.0-5.3 1131/401=89, 1146/367=67, 5.7/1121=62, 5.7/1122=56...(15) HB3 LEU 65 + H VAL 88 OK 79 97 93 87 4.2-5.9 2364/3.9=77, ~3140=45 HB3 LEU 62 - H VAL 88 far 0 71 0 - 8.0-9.2 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 2 assignments used, quality = 1.00: QG2 VAL 88 + H VAL 88 OK 100 100 100 100 1.9-2.1 3161=89, 676/3.0=54, 2.1/1122=49, 2.1/3160=46...(20) Violated in 0 structures by 0.00 A. Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.94 A increased from 3.71 A): 1 out of 4 assignments used, quality = 0.99: QG1 VAL 88 + H VAL 88 OK 99 100 100 99 3.8-3.8 3.9=99 QD2 LEU 86 - H VAL 88 far 0 81 0 - 5.5-6.2 QD1 LEU 93 - H VAL 88 far 0 73 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 100 100 100 100 1.7-2.1 3098=61, 2.1/3093=58, 2.1/1118=57, 1104/369=57...(23) QD1 LEU 84 - H VAL 88 far 0 100 0 - 4.6-5.6 QD1 LEU 65 - H VAL 88 far 0 95 0 - 5.1-6.2 QD2 LEU 89 - H VAL 88 far 0 100 0 - 6.3-6.4 Violated in 0 structures by 0.00 A. Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.45 A increased from 5.13 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + H VAL 88 OK 97 100 98 100 4.3-5.5 3115/1123=92, 3110/3093=82, 1103/369=69, 3125/1118=63...(9) QD2 LEU 62 - H VAL 88 far 0 100 0 - 5.8-6.3 HB3 ARG 44 - H VAL 88 far 0 93 0 - 9.1-11.3 Violated in 1 structures by 0.00 A. Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 1 out of 2 assignments used, quality = 0.57: HG2 PRO 112 + H LEU 89 OK 57 60 100 96 3.2-3.7 2.3/470=49, 3811=38, 1.8/3813=38, 3787/4.0=25...(10) HB3 CYS 69 - H LEU 89 far 0 100 0 - 6.7-7.5 Violated in 0 structures by 0.00 A. Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 1 out of 4 assignments used, quality = 0.89: HB VAL 88 + H LEU 89 OK 89 100 98 91 2.4-2.8 4.4=39, 2.1/3166=39, 2.1/1138=36, 3160/401=34...(11) QG GLU 99 - H GLN 101 far 0 75 0 - 4.0-5.4 HB2 LEU 87 - H LEU 89 far 0 100 0 - 4.8-5.1 QB GLN 107 - H GLN 101 far 0 58 0 - 9.3-11.4 Violated in 1 structures by 0.04 A. Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 1 out of 5 assignments used, quality = 0.99: HB3 LEU 89 + H LEU 89 OK 99 99 100 99 2.2-2.6 4.0=68, 3184/3198=43, 1146/404=40, 3.1/3196=39...(16) HB3 LEU 65 - H LEU 89 far 0 97 0 - 5.5-6.9 HB3 LEU 86 - H LEU 89 far 0 100 0 - 5.6-6.0 HB3 LEU 62 - H LEU 89 far 0 71 0 - 7.5-9.0 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 5 assignments used, quality = 0.61: QD1 LEU 87 + H LEU 89 OK 61 63 100 98 4.1-4.4 5.0/401=53, 4.6/366=47, 6.3/3088=30, 7.3/1130=26...(12) QD1 LEU 65 - H LEU 89 far 0 93 0 - 5.1-6.3 QD1 LEU 84 - H LEU 89 far 0 63 0 - 6.5-7.4 HG LEU 73 - H LEU 89 far 0 73 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.42 A increased from 5.10 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + H LEU 89 OK 100 100 100 100 5.0-5.4 2262/4.3=84, 3177/3.0=80, 3141/3.6=62, 3749/3811=60...(8) QD1 LEU 73 - H LEU 89 far 0 100 0 - 6.5-7.8 Violated in 2 structures by 0.00 A. Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 3.54 A increased from 2.98 A): 2 out of 6 assignments used, quality = 1.00: HB2 GLN 101 + H GLN 101 OK 99 99 100 100 2.2-3.6 3535=77, 1.8/1135=68, 2.9/4109=51, 1213/467=49...(21) HG3 GLN 101 + H GLN 101 OK 94 97 98 100 2.3-3.6 1.8/4109=65, 4105=63, 2.9/1135=53, 4089/2.9=50...(25) QB GLU 99 - H GLN 101 far 0 87 0 - 4.8-5.4 HB3 PRO 97 - H GLN 101 far 0 60 0 - 5.6-5.7 HB2 GLU 125 - H GLN 101 far 0 100 0 - 9.5-15.8 HB3 PRO 58 - H GLN 101 far 0 97 0 - 9.5-10.3 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 10 assignments used, quality = 0.71: HB3 GLN 101 + H GLN 101 OK 71 71 100 100 2.2-3.6 4.1=75, 1.8/3535=60, 2.9/4109=55, 2.9/4105=51...(20) HB2 ARG 103 - H GLN 101 far 0 83 0 - 4.7-6.2 HB VAL 104 - H GLN 101 far 0 97 0 - 5.6-6.0 HB2 LEU 65 - H LEU 89 far 0 46 0 - 5.7-7.3 HB3 PRO 98 - H GLN 101 far 0 95 0 - 6.2-6.4 HG LEU 93 - H GLN 101 far 0 81 0 - 6.2-8.9 HG LEU 93 - H LEU 89 far 0 64 0 - 6.4-9.4 QB ARG 123 - H GLN 101 far 0 100 0 - 7.8-9.7 QB GLN 82 - H LEU 89 far 0 60 0 - 9.4-10.0 QB ARG 70 - H LEU 89 far 0 87 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 1 out of 8 assignments used, quality = 0.99: HB ILE 100 + H GLN 101 OK 99 100 100 99 2.3-2.4 3494=59, 235/454=56, 2.1/1677=45, 2.9/3493=31...(18) HG3 PRO 112 - H LEU 89 far 0 86 0 - 4.9-5.3 HG LEU 86 - H LEU 89 far 0 81 0 - 6.4-7.4 HG2 ARG 103 - H GLN 101 far 0 90 0 - 6.5-7.1 HG LEU 87 - H LEU 89 far 0 84 0 - 6.6-6.9 HG2 GLN 91 - H LEU 89 far 0 64 0 - 6.9-7.5 HG LEU 84 - H LEU 89 far 0 87 0 - 7.3-8.5 HG2 ARG 123 - H GLN 101 far 0 100 0 - 8.0-11.6 Violated in 0 structures by 0.00 A. Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 4.23 A increased from 3.76 A): 2 out of 5 assignments used, quality = 1.00: HG12 ILE 100 + H GLN 101 OK 100 100 100 100 3.9-4.3 3493=82, 2.9/1136=80, 237/454=77, 1.8/3491=62...(18) HB2 LEU 96 + H GLN 101 OK 63 63 100 100 3.9-4.2 4096/4109=57, 3.2/1140=56, 3.2/1141=46, 4090/4105=45...(17) HB3 LEU 122 - H GLN 101 far 0 100 0 - 7.2-9.0 QG ARG 66 - H LEU 89 far 0 68 0 - 8.1-9.7 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 4 assignments used, quality = 0.83: QG2 VAL 88 + H LEU 89 OK 83 83 100 100 1.8-3.9 4.3=73, 2.1/1130=63, 676/3.6=60, 3161/365=44...(16) QG1 VAL 119 - H GLN 101 far 0 65 0 - 5.1-5.4 QG1 VAL 119 - H LEU 89 far 0 51 0 - 10.0-10.3 Violated in 1 structures by 0.00 A. Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 3 out of 11 assignments used, quality = 0.83: HB3 LEU 96 + H GLN 101 OK 59 60 100 98 2.4-2.8 3.2/1140=31, 4093/4105=28, ~3509=24, 3.2/1141=24...(20) QG2 ILE 100 + H GLN 101 OK 39 98 40 100 3.4-3.6 2.1/1136=63, 1677=52, 1617/3.6=42, 1674/454=39...(21) QG1 VAL 88 + H LEU 89 OK 34 74 48 97 3.3-3.6 2.1/1138=48, 2.1/1130=47, 4.3=41, 3.9/365=28...(16) QQG VAL 104 - H GLN 101 far 0 85 0 - 3.5-3.8 QD1 ILE 100 - H GLN 101 far 0 97 0 - 4.7-4.8 QD2 LEU 122 - H GLN 101 far 0 76 0 - 5.0-5.4 QD1 LEU 122 - H GLN 101 far 0 78 0 - 5.1-5.8 QD2 LEU 86 - H LEU 89 far 0 87 0 - 5.3-6.0 QQG VAL 104 - H LEU 89 far 0 68 0 - 8.5-8.8 QD2 LEU 118 - H GLN 101 far 0 73 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 96 + H GLN 101 OK 100 100 100 100 3.0-4.0 3358=81, 3331/2.9=77, 1609/1677=69, 3463/1136=60...(25) QD1 LEU 96 - H LEU 89 far 0 87 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 1 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + H GLN 101 OK 92 92 100 100 3.7-5.0 2.1/1140=89, 3352=83, 3465/1677=74, 3464/1136=71...(22) QD2 LEU 96 - H LEU 89 far 0 75 0 - 8.6-10.6 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 1 assignment used, quality = 0.00: HA CYS 69 + H GLU 90 far 0 68 0 - 9.8-10.6 Violated in 20 structures by 5.18 A. Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 1 out of 1 assignment used, quality = 0.99: QB GLU 90 + H GLU 90 OK 99 100 100 99 2.0-2.5 3.3=94, 1157/403=36, 3204/407=19, 5.7/1144=18...(9) Violated in 0 structures by 0.00 A. Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 1 out of 2 assignments used, quality = 0.96: HB2 LEU 89 + H GLU 90 OK 96 100 100 96 2.0-2.2 1.8/1146=58, 4.6=41, 4.0/404=37, 3.0/1145=31...(12) HG3 GLU 85 - H GLU 90 far 0 98 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 4.92 A increased from 3.93 A): 1 out of 2 assignments used, quality = 0.97: HG LEU 89 + H GLU 90 OK 97 97 100 100 3.1-4.8 3.0/1144=90, 3.0/1146=82, 3186=75, 5.2/404=55...(9) HG3 PRO 109 - H GLU 90 far 0 65 0 - 8.2-9.9 Violated in 0 structures by 0.00 A. Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 89 + H GLU 90 OK 99 99 100 100 3.3-3.7 1.8/1144=87, 4.6=62, 1131/404=57, 3184/4.8=44...(14) HB3 LEU 86 - H GLU 90 far 0 100 0 - 5.7-6.6 HB3 LEU 65 - H GLU 90 far 0 97 0 - 7.3-8.8 HB3 LEU 62 - H GLU 90 far 0 71 0 - 8.7-11.2 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 2 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 90 far 0 63 0 - 6.0-7.2 QD2 LEU 93 + H GLU 90 far 0 90 0 - 6.3-7.1 Violated in 20 structures by 2.07 A. Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 5.42 A increased from 4.33 A): 1 out of 3 assignments used, quality = 0.56: QD1 LEU 93 + H GLU 90 OK 56 89 100 63 5.1-5.4 ~3277=44, 7.5/406=32, 3270/5.5=3 HG LEU 65 - H GLU 90 far 0 68 0 - 6.9-10.4 QD1 LEU 118 - H GLU 90 far 0 83 0 - 9.8-10.5 Violated in 1 structures by 0.00 A. Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 0 out of 3 assignments used, quality = 0.00: QD PHE 92 + H GLN 91 far 0 100 0 - 6.2-6.3 H LEU 96 + H GLN 91 far 0 85 0 - 7.6-8.0 H PHE 50 + H GLN 91 far 0 81 0 - 8.3-8.9 Violated in 20 structures by 1.11 A. Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 1 out of 2 assignments used, quality = 0.86: HZ PHE 47 + H GLN 91 OK 86 87 100 99 3.1-3.6 85=73, 87/3.0=46, 3153/3155=42, 2.2/98=39...(11) H LEU 86 - H GLN 91 far 0 99 0 - 7.4-7.8 Violated in 0 structures by 0.00 A. Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 91 + H GLN 91 OK 95 95 100 100 2.8-2.9 3.0=100 HA PHE 92 - H GLN 91 far 0 97 0 - 5.2-5.2 HA PRO 112 - H GLN 91 far 0 100 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 + H GLN 91 far 0 93 0 - 6.5-7.0 Violated in 20 structures by 2.51 A. Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 5.50 A increased from 4.71 A): 1 out of 3 assignments used, quality = 0.70: QD2 LEU 65 + H GLN 91 OK 70 100 70 100 4.2-5.9 3217/3.4=73, 1171/413=69, 291/85=68, 3216/4.9=65...(12) HG2 ARG 44 - H GLN 91 far 0 98 0 - 9.5-12.5 Violated in 10 structures by 0.15 A. Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 0 out of 5 assignments used, quality = 0.00: QD1 LEU 65 + H GLN 91 far 0 99 0 - 4.4-5.4 QD2 LEU 89 + H GLN 91 far 0 98 0 - 4.6-5.2 QD1 LEU 87 + H GLN 91 far 0 99 0 - 5.4-5.7 QD1 LEU 84 + H GLN 91 far 0 99 0 - 8.6-9.4 Violated in 19 structures by 0.21 A. Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.74 A increased from 4.21 A): 1 out of 3 assignments used, quality = 0.94: HG3 GLN 91 + H GLN 91 OK 94 95 100 99 4.1-4.6 4.9=89, 4.9/413=57, 295/85=51, 3216/1153=41...(8) HB3 LEU 62 - H GLN 91 far 0 78 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 0 out of 5 assignments used, quality = 0.00: HG LEU 89 + H GLN 91 far 0 100 0 - 5.2-6.8 QB LEU 84 + H GLN 91 far 0 65 0 - 7.9-8.4 HB2 LEU 62 + H GLN 91 far 0 73 0 - 9.5-11.0 HG3 PRO 109 + H GLN 91 far 0 83 0 - 9.5-10.9 Violated in 20 structures by 2.43 A. Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 1 out of 2 assignments used, quality = 0.89: QB GLU 90 + H GLN 91 OK 89 98 100 91 2.7-2.9 4.0=65, 3.3/403=46, 1164/413=25, 7.1/1155=12...(8) HB3 CYS 69 - H GLN 91 far 0 63 0 - 6.8-8.9 Violated in 0 structures by 0.00 A. Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.99 A increased from 4.20 A): 1 out of 2 assignments used, quality = 0.92: HB2 PHE 92 + H GLN 91 OK 92 95 100 97 4.6-4.8 4.0/413=75, 3168/6.4=38, 7.1=34, 7.5/1155=26...(9) HA CYS 69 - H GLN 91 far 0 100 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 88 + H GLN 91 far 0 100 0 - 4.7-5.0 QD1 LEU 93 + H GLN 91 far 0 73 0 - 6.1-6.4 QD2 LEU 86 + H GLN 91 far 0 81 0 - 7.4-8.1 Violated in 20 structures by 0.72 A. Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 0 out of 3 assignments used, quality = 0.00: QG2 VAL 88 + H GLN 91 far 0 97 0 - 4.9-5.4 QG1 VAL 119 + H GLN 91 far 0 99 0 - 9.6-9.8 Violated in 20 structures by 1.38 A. Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 1 out of 3 assignments used, quality = 0.98: HG3 GLN 91 + HE22 GLN 91 OK 98 98 100 100 2.1-4.0 3.5=100 HB3 LEU 62 - HE22 GLN 91 far 0 68 0 - 6.8-12.7 QG2 THR 56 - HE22 GLN 91 far 0 100 0 - 8.0-10.7 Violated in 0 structures by 0.00 A. Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 1 out of 4 assignments used, quality = 0.99: QB ALA 95 + HE22 GLN 91 OK 99 99 100 100 1.8-2.9 1719=98, 1720/1.7=87, 2.9/446=54, ~447=39...(7) QG ARG 48 - HE22 GLN 91 far 15 100 15 - 3.9-6.8 QG ARG 46 - HE22 GLN 91 far 0 63 0 - 8.3-10.6 QG ARG 66 - HE22 GLN 91 far 0 63 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: HG2 GLN 91 + HE22 GLN 91 OK 99 99 100 100 2.2-4.0 3.5=100 HG LEU 87 - HE22 GLN 91 far 0 78 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 5.29 A increased from 4.98 A): 1 out of 3 assignments used, quality = 1.00: QB GLU 90 + H PHE 92 OK 100 100 100 100 4.8-5.1 1157/413=86, 1143/406=66, 5.3/2935=48, 6.8=48...(12) HG3 GLN 64 - H PHE 92 far 0 98 0 - 9.1-10.1 HG2 GLU 113 - H PHE 92 far 0 99 0 - 9.2-10.5 Violated in 1 structures by 0.01 A. Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.50 A increased from 5.12 A): 1 out of 2 assignments used, quality = 1.00: HB VAL 88 + H PHE 92 OK 100 100 100 100 5.4-5.6 2.1/1169=96, 3.0/3158=71, 6.2/2935=44, 7.8/406=29...(6) HB2 LEU 87 - H PHE 92 far 0 100 0 - 6.1-6.4 Violated in 10 structures by 0.02 A. Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.83 A increased from 4.29 A): 1 out of 4 assignments used, quality = 0.88: HB3 PRO 112 + H PHE 92 OK 88 98 100 90 4.0-4.7 3796/1169=61, 3751/1172=50, 3139/3158=36, 3795/1170=17 QB ALA 61 - H PHE 92 far 0 99 0 - 5.3-6.3 HG LEU 96 - H PHE 92 far 0 71 0 - 6.5-9.0 HB3 PRO 109 - H PHE 92 far 0 95 0 - 9.9-10.4 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 2 assignments used, quality = 0.00: HG LEU 89 + H PHE 92 far 0 89 0 - 5.7-6.9 HB3 LEU 87 + H PHE 92 far 0 71 0 - 6.6-7.0 Violated in 20 structures by 1.84 A. Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 5.50 A increased from 4.60 A): 2 out of 4 assignments used, quality = 0.98: HB3 LEU 65 + H PHE 92 OK 88 90 98 100 5.0-5.7 3.1/1170=94, 3.1/1171=76, 2364/1169=68, 315/425=60...(8) HB3 LEU 89 + H PHE 92 OK 80 100 80 99 5.7-5.8 2.9/2935=78, 1146/406=62, 5.7/1169=55, 5.7/1164=47...(7) HB3 LEU 62 - H PHE 92 far 2 85 3 - 5.2-8.4 HB3 LEU 86 - H PHE 92 far 0 100 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + H PHE 92 OK 100 100 100 100 3.6-3.9 2769=72, 2262/1172=51, 2.1/1165=47, 3.2/3158=45...(13) QD1 LEU 93 - H PHE 92 far 0 73 0 - 5.8-6.2 HB3 LEU 96 - H PHE 92 far 0 98 0 - 8.8-9.2 QD2 LEU 86 - H PHE 92 far 0 81 0 - 8.9-9.6 QG2 ILE 100 - H PHE 92 far 0 97 0 - 9.1-9.5 QD1 LEU 118 - H PHE 92 far 0 81 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 65 + H PHE 92 OK 99 99 100 100 2.7-3.6 2401=71, 2394/3.0=62, 2.1/1171=39, 2395/4.5=38...(16) QD2 LEU 89 - H PHE 92 far 0 76 0 - 4.2-4.8 QD1 LEU 87 - H PHE 92 far 0 81 0 - 6.4-6.9 QD1 LEU 84 - H PHE 92 far 0 81 0 - 9.1-9.9 Violated in 0 structures by 0.00 A. Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 5.05 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + H PHE 92 OK 100 100 100 100 3.4-4.8 2.1/1170=98, 2409=91, 3229/3.0=75, ~2394=63...(16) Violated in 0 structures by 0.00 A. Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + H PHE 92 OK 100 100 100 100 4.2-4.8 2317=98, 2261/1170=76, 2262/1169=73, 147/4.5=64...(15) QD1 LEU 73 - H PHE 92 far 0 99 0 - 8.7-10.1 Violated in 0 structures by 0.00 A. Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.50 A increased from 5.00 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + H LEU 93 OK 100 100 100 100 5.1-5.5 147/440=83, 3238/444=72, 3228/3.6=71, 1172/421=70...(6) Violated in 1 structures by 0.00 A. Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.50 A increased from 5.10 A): 1 out of 3 assignments used, quality = 0.31: HG2 GLN 101 + H GLY 94 OK 31 73 43 100 5.5-6.0 3.4/433=74, ~456=51, 3324/1181=51, 3269/3292=49...(8) HB VAL 88 - H GLY 94 far 0 65 0 - 8.8-9.3 HB2 LEU 87 - H GLY 94 far 0 76 0 - 8.8-9.1 Violated in 20 structures by 0.35 A. Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 5.50 A increased from 4.84 A): 1 out of 3 assignments used, quality = 0.45: HB2 LEU 89 + H LEU 93 OK 45 100 93 48 5.2-5.8 3.1/1953=40, 3.1/3195=13 HB VAL 119 - H LEU 93 far 0 100 0 - 8.8-9.6 HG3 GLU 85 - H LEU 93 far 0 98 0 - 9.9-10.8 Violated in 11 structures by 0.09 A. Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.88: HB2 LEU 93 + H GLY 94 OK 88 89 100 99 2.5-3.5 1.8/1178=64, 3280=49, 4.0/422=43, 3.1/1179=37...(16) HB3 GLN 101 - H GLY 94 far 0 100 0 - 7.4-8.4 HB VAL 104 - H GLY 94 far 0 87 0 - 8.8-9.2 HB2 LEU 65 - H GLY 94 far 0 100 0 - 9.0-10.1 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 2 assignments used, quality = 0.99: QB ALA 95 + H GLY 94 OK 99 99 100 100 4.2-4.4 1725=98, 2.9/431=83, 3.6/432=55, 2.1/434=48...(18) QG ARG 48 - H GLY 94 far 0 96 0 - 6.8-9.0 Violated in 2 structures by 0.00 A. Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.98: HB3 LEU 93 + H GLY 94 OK 98 98 100 100 2.6-3.5 1.8/1176=84, 3283=76, 765/422=57, 3.1/1179=45...(14) HB3 LEU 89 - H GLY 94 far 0 65 0 - 7.3-7.9 HB3 LEU 65 - H GLY 94 far 0 97 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.69 A increased from 4.17 A): 1 out of 5 assignments used, quality = 0.89: QD1 LEU 93 + H GLY 94 OK 89 89 100 100 4.5-4.7 5.0=83, 3.1/1176=81, 3.1/1178=76, 2.1/3292=74...(15) HB3 LEU 96 - H GLY 94 far 0 100 0 - 6.3-6.8 QG1 VAL 88 - H GLY 94 far 0 97 0 - 7.0-7.4 QG2 ILE 100 - H GLY 94 far 0 87 0 - 7.6-8.3 QD1 LEU 118 - H GLY 94 far 0 93 0 - 8.3-9.0 Violated in 2 structures by 0.00 A. Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.77 A increased from 4.24 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + H GLY 94 OK 100 100 100 100 4.4-4.7 3292=99, 3.1/1176=83, 881/3.6=82, 3.1/1178=77...(17) QD1 LEU 89 - H GLY 94 far 2 81 3 - 5.1-7.1 Violated in 0 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 1 assignment used, quality = 0.99: QD1 LEU 96 + H GLY 94 OK 99 99 100 100 4.8-5.5 3332/3.6=92, 3318/1180=80, 1188/432=74, 3357/438=69...(16) Violated in 4 structures by 0.02 A. Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 0 assignments used, quality = 0.00: Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 GLN 101 + H LEU 96 OK 100 100 100 100 3.4-3.7 1.8/1184=87, 4096/1186=74, 3324/1188=62, 656/462=49...(9) QG GLN 105 - H LEU 96 far 0 60 0 - 8.5-9.6 HB2 PRO 98 - H LEU 96 far 0 63 0 - 9.1-10.4 HB2 PRO 58 - H LEU 96 far 0 78 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.75: HG3 GLN 101 + H LEU 96 OK 75 76 100 99 3.6-4.0 1.8/1183=69, 3323/1188=44, 4093/3.8=44, 4101=44...(10) HB2 GLN 101 - H LEU 96 far 0 65 0 - 5.6-6.3 HB3 PRO 97 - H LEU 96 far 0 100 0 - 6.9-7.1 QB GLU 99 - H LEU 96 far 0 90 0 - 9.0-9.8 QB GLU 54 - H LEU 96 far 0 96 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 1 out of 2 assignments used, quality = 0.71: HG LEU 96 + H LEU 96 OK 71 100 73 97 3.0-4.3 3.0/1186=51, 2.1/1188=51, 3.0/1187=46, 2.1/1189=45...(9) QB ALA 61 - H LEU 96 far 0 81 0 - 6.5-7.5 Violated in 4 structures by 0.19 A. Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.63: HB2 LEU 96 + H LEU 96 OK 63 63 100 100 2.0-2.2 3.8=76, 1.8/1187=64, 3.0/1185=55, 3.2/1188=43...(14) HG12 ILE 100 - H LEU 96 far 0 100 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.90: HB3 LEU 96 + H LEU 96 OK 90 90 100 100 3.3-3.5 3.8=97, 1.8/1186=81, 3.0/1185=64, 3.2/1188=51...(16) QG2 ILE 100 - H LEU 96 far 0 100 0 - 5.8-6.1 QD1 ILE 100 - H LEU 96 far 0 73 0 - 7.1-7.6 QD1 LEU 118 - H LEU 96 far 0 63 0 - 8.0-8.7 QG1 VAL 88 - H LEU 96 far 0 100 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 4.01 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + H LEU 96 OK 100 100 100 100 3.6-4.0 2.1/1185=85, 3.2/1186=66, 2.1/1189=65, 3.2/1187=61...(18) Violated in 2 structures by 0.00 A. Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 4.28 A increased from 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + H LEU 96 OK 99 99 100 100 2.5-4.1 2.1/1185=91, 2.1/1188=79, 3347=78, 931/3.0=78...(17) Violated in 0 structures by 0.00 A. Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 1 out of 1 assignment used, quality = 0.72: HA PRO 97 + H GLU 99 OK 72 87 100 83 4.1-4.2 2.5/465=53, 2.5/3444=41, 6.5=26, 7.5/1191=17 Violated in 2 structures by 0.00 A. Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 1 out of 6 assignments used, quality = 0.95: QB GLU 99 + H GLU 99 OK 95 98 100 97 2.2-2.9 3.4=91, 3453/224=34, 6.6/453=11, 7.1/465=10...(9) HB3 PRO 97 - H GLU 99 far 0 100 0 - 4.0-4.0 HB2 GLN 101 - H GLU 99 far 0 83 0 - 4.5-6.3 HG3 GLN 101 - H GLU 99 far 0 90 0 - 5.1-6.1 QB GLU 54 - H GLU 99 far 0 85 0 - 8.5-9.8 HB2 GLU 125 - H GLU 99 far 0 78 0 - 8.7-15.7 Violated in 0 structures by 0.00 A. Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 4.17 A increased from 3.92 A): 1 out of 2 assignments used, quality = 0.68: QG GLU 99 + H GLU 99 OK 68 68 100 100 1.8-3.9 4.1=100 HG2 GLN 101 - H GLU 99 far 0 97 0 - 5.7-6.7 Violated in 0 structures by 0.00 A. Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.50 A increased from 5.19 A): 2 out of 6 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 98 98 100 100 5.7-5.8 4.0/224=84, 1613/4.1=71, 4.3/453=66, 5.6/1191=65...(12) QD1 ILE 100 + H GLU 99 OK 97 97 100 100 5.3-5.4 3488/224=82, ~3474=62, 3489/453=55, 6.4/1191=54...(11) HB3 LEU 96 - H GLU 99 poor 20 60 35 93 5.7-5.9 6.0/1190=53, 1139/453=35, 3412/7.9=32, 7.9/465=30...(9) QD2 LEU 122 - H GLU 99 far 0 76 0 - 6.0-6.3 QQG VAL 104 - H GLU 99 far 0 85 0 - 6.5-6.9 QD1 LEU 122 - H GLU 99 far 0 78 0 - 6.7-7.8 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 3 assignments used, quality = 0.98: HG2 GLN 101 + HE21 GLN 101 OK 98 100 100 98 2.1-2.5 3.4=86, 656/475=28, 4096/1198=28, 2.9/1197=27...(15) QG GLN 105 - HE21 GLN 101 far 0 60 0 - 4.4-6.3 HB2 PRO 98 - HE21 GLN 101 far 0 63 0 - 8.3-9.9 Violated in 1 structures by 0.01 A. Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 1 assignment used, quality = 0.00: QB GLU 90 + HE21 GLN 101 far 0 60 0 - 7.5-8.9 Violated in 20 structures by 3.95 A. Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.61 A increased from 3.40 A): 2 out of 4 assignments used, quality = 0.98: HG3 GLN 101 + HE21 GLN 101 OK 97 97 100 100 2.2-3.5 3.4=100 HB2 GLN 101 + HE21 GLN 101 OK 29 99 30 99 2.9-4.3 2.9/1194=63, 4.6=49, 1.8/1197=41, 3.0/475=40...(17) HB3 PRO 97 - HE21 GLN 101 far 0 60 0 - 8.4-9.3 QB GLU 99 - HE21 GLN 101 far 0 87 0 - 8.9-9.8 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): 2 out of 6 assignments used, quality = 0.91: HB3 GLN 101 + HE21 GLN 101 OK 87 87 100 100 2.8-4.2 4.6=81, 2.9/1194=81, 3.0/475=57, 1135/481=39...(17) HG LEU 93 + HE21 GLN 101 OK 31 63 55 89 2.2-6.1 3.0/1199=50, ~3269=34, 2.1/3291=26, 3265/1201=24...(7) HB VAL 104 - HE21 GLN 101 far 0 100 0 - 5.1-7.5 HB2 ARG 103 - HE21 GLN 101 far 0 65 0 - 7.3-9.2 HB3 PRO 98 - HE21 GLN 101 far 0 83 0 - 8.3-9.3 HB2 PRO 109 - HE21 GLN 101 far 0 78 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.93: HB2 LEU 96 + HE21 GLN 101 OK 93 93 100 100 2.9-3.5 1206/1.7=69, 4096/1194=65, 4090/3.4=56, 3.2/1201=52...(23) HG12 ILE 100 - HE21 GLN 101 far 0 85 0 - 7.7-8.3 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 2 assignments used, quality = 0.64: HB3 LEU 93 + HE21 GLN 101 OK 64 71 100 90 2.5-4.2 2.9/455=37, ~3269=36, 3.1/3291=31, ~1205=28...(7) QB ALA 115 - HE21 GLN 101 far 0 97 0 - 5.5-7.0 Violated in 0 structures by 0.00 A. Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 2 out of 7 assignments used, quality = 0.91: HB3 LEU 96 + HE21 GLN 101 OK 76 78 98 100 3.8-4.4 1.8/1198=77, 3599/3.4=69, 4093/3.4=60, ~1206=52...(24) QQG VAL 104 + HE21 GLN 101 OK 63 68 98 94 2.5-4.5 3501/475=52, 3596/1194=44, 3591/1201=36, 3512/4.6=25...(8) QG2 ILE 100 - HE21 GLN 101 far 0 100 0 - 4.8-6.4 QD1 LEU 122 - HE21 GLN 101 far 0 60 0 - 6.9-8.8 QD1 ILE 100 - HE21 GLN 101 far 0 87 0 - 7.4-8.4 QD2 LEU 118 - HE21 GLN 101 far 0 89 0 - 8.4-10.2 QG1 VAL 88 - HE21 GLN 101 far 0 98 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HE21 GLN 101 OK 100 100 100 100 3.1-4.0 3324/1194=74, 3.2/1198=73, 1209/1.7=69, 3323/3.4=68...(31) Violated in 1 structures by 0.00 A. Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 96 + HE21 GLN 101 OK 90 92 98 100 4.8-5.7 2.1/1201=90, 3.2/1198=86, 3505/1194=68, ~1209=65...(29) Violated in 9 structures by 0.04 A. Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 100 100 3.4-3.6 3.4=100 QG GLN 105 - HE22 GLN 101 far 0 76 0 - 4.5-6.9 HB2 PRO 98 - HE22 GLN 101 far 0 78 0 - 7.7-10.4 Violated in 1 structures by 0.01 A. Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 4.18 A increased from 3.72 A): 2 out of 4 assignments used, quality = 0.99: HG3 GLN 101 + HE22 GLN 101 OK 98 98 100 100 3.5-4.1 3.4=100 HB2 GLN 101 + HE22 GLN 101 OK 28 95 30 100 3.6-5.1 4.6=77, ~1194=51, 3.0/477=48, ~1197=40...(16) HB3 PRO 97 - HE22 GLN 101 far 0 98 0 - 8.5-10.3 QB GLU 99 - HE22 GLN 101 far 0 100 0 - 9.7-10.7 Violated in 0 structures by 0.00 A. Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 5.15 A increased from 4.34 A): 2 out of 4 assignments used, quality = 0.98: HB3 GLN 101 + HE22 GLN 101 OK 90 90 100 100 3.6-5.1 4.6=100 HB2 LEU 93 + HE22 GLN 101 OK 82 100 83 99 2.5-6.7 ~1199=66, 1176/433=54, 3258/1209=47, 6.2/456=47...(10) HB3 ARG 103 - HE22 GLN 101 far 0 87 0 - 8.9-11.4 HG LEU 118 - HE22 GLN 101 far 0 100 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.81: HB2 LEU 96 + HE22 GLN 101 OK 81 81 100 100 3.9-4.6 1198/1.7=84, 4096/3.4=72, 4090/3.4=63, 1.8/1208=58...(25) HG12 ILE 100 - HE22 GLN 101 far 0 96 0 - 8.9-9.4 Violated in 0 structures by 0.00 A. Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 115 + HE22 GLN 101 far 0 100 0 - 5.8-8.4 Violated in 20 structures by 1.46 A. Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 5.50 A increased from 4.92 A): 1 out of 6 assignments used, quality = 0.90: HB3 LEU 96 + HE22 GLN 101 OK 90 90 100 100 4.8-5.6 1.8/1206=96, 3599/3.4=94, 4093/3.4=82, ~1198=82...(28) QG2 ILE 100 - HE22 GLN 101 far 0 100 0 - 6.3-7.6 QD1 LEU 118 - HE22 GLN 101 far 0 63 0 - 6.8-9.5 QD1 ILE 100 - HE22 GLN 101 far 0 73 0 - 8.6-9.3 QD2 LEU 118 - HE22 GLN 101 far 0 97 0 - 8.9-11.7 QG1 VAL 88 - HE22 GLN 101 far 0 100 0 - 9.8-11.2 Violated in 12 structures by 0.03 A. Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HE22 GLN 101 OK 99 99 100 100 4.3-5.4 1201/1.7=89, 3503/3.4=82, 3.2/1206=77, 3323/3.4=77...(30) Violated in 3 structures by 0.03 A. Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 97 97 100 99 2.0-2.2 2.9=97, 1794/230=36, 1793/457=18, 3448/3437=13...(10) HB3 LEU 118 - H ALA 102 far 0 97 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.28 A increased from 4.03 A): 1 out of 5 assignments used, quality = 0.95: QQG VAL 104 + H ALA 102 OK 95 96 100 100 3.8-4.1 3501/3.6=69, 1586/2.9=56, 3583/230=49, 3596/5.1=38...(13) QG2 ILE 100 - H ALA 102 far 0 90 0 - 4.9-5.3 QD2 LEU 122 - H ALA 102 far 0 90 0 - 5.6-6.2 QD1 LEU 122 - H ALA 102 far 0 92 0 - 5.8-6.4 QD1 ILE 100 - H ALA 102 far 0 100 0 - 6.1-6.5 Violated in 0 structures by 0.00 A. Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.50 A increased from 5.17 A): 1 out of 1 assignment used, quality = 0.86: QD1 LEU 96 + H ALA 102 OK 86 93 93 100 4.9-5.8 3331/3.6=83, 3591/1211=79, 4065/1214=72, 4062/1213=71...(18) Violated in 16 structures by 0.18 A. Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 1 out of 5 assignments used, quality = 0.96: HB2 GLN 101 + H ALA 102 OK 96 100 100 96 2.4-3.2 1.8/1214=64, 3533=49, 3535/457=33, 2.9/4104=26...(10) HG3 GLN 101 - H ALA 102 far 0 100 0 - 4.3-5.1 QB GLU 99 - H ALA 102 far 0 97 0 - 5.3-5.6 HB3 PRO 97 - H ALA 102 far 0 78 0 - 7.7-7.8 HB2 GLU 125 - H ALA 102 far 0 100 0 - 9.8-17.2 Violated in 3 structures by 0.00 A. Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.96: HB3 GLN 101 + H ALA 102 OK 96 97 100 99 2.5-3.4 1.8/1213=77, 3530=53, 3531/457=38, 2.9/4104=30...(11) HB3 ARG 103 - H ALA 102 far 0 73 0 - 4.4-6.1 HB VAL 104 - H ALA 102 far 0 71 0 - 6.2-6.7 HB2 LEU 93 - H ALA 102 far 0 97 0 - 7.9-10.4 HG LEU 122 - H ALA 102 far 0 99 0 - 8.6-9.2 HB3 GLU 125 - H ALA 102 far 0 100 0 - 9.4-15.8 Violated in 2 structures by 0.01 A. Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.76 A increased from 3.35 A): 1 out of 2 assignments used, quality = 0.98: QG GLN 105 + H GLN 105 OK 98 98 100 100 2.0-3.8 2.1/1216=89, 3605=88, 460/3.0=66, 1588/513=38...(10) HG2 GLN 101 - H GLN 105 far 0 89 0 - 6.1-6.8 Violated in 2 structures by 0.00 A. Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 1 out of 5 assignments used, quality = 0.95: QB GLN 105 + H GLN 105 OK 95 100 100 95 2.0-2.6 3.2=70, 2.1/1215=39, 3600/3.6=29, 1587/513=27...(8) HG2 PRO 109 - H GLN 105 far 0 99 0 - 6.5-8.0 HB2 LEU 118 - H GLN 105 far 0 76 0 - 8.0-8.6 HG3 PRO 97 - H GLN 105 far 0 100 0 - 9.2-11.2 QB GLU 114 - H GLN 105 far 0 90 0 - 9.6-10.1 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 3 assignments used, quality = 0.00: HB2 ARG 103 + H GLN 105 far 0 99 0 - 4.9-5.7 HG LEU 93 + H GLN 105 far 0 99 0 - 5.4-8.2 HB2 PRO 109 + H GLN 105 far 0 96 0 - 8.0-8.8 Violated in 20 structures by 1.64 A. Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 0.97: QB ALA 102 + H GLN 105 OK 97 97 100 100 4.6-4.8 2.1/513=96, 1794/495=76, ~1587=57, 4.8/516=56...(12) 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 5 assignments used, quality = 0.99: QQG VAL 104 + H GLN 105 OK 99 100 100 100 1.9-2.1 3.6=79, 2.9/637=55, 3601/3.0=47, 1.9/3577=45...(16) QD1 LEU 122 - H GLN 105 far 0 99 0 - 5.2-5.6 QG2 ILE 100 - H GLN 105 far 0 76 0 - 5.3-5.6 QD2 LEU 122 - H GLN 105 far 0 98 0 - 6.3-7.1 QD1 ILE 100 - H GLN 105 far 0 100 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 5.50 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.97: QD1 LEU 96 + H GLN 105 OK 97 99 98 100 5.2-5.8 3359=97, 3591/1219=97, 725/637=80, 3589/3577=78...(8) Violated in 16 structures by 0.11 A. Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 1 out of 3 assignments used, quality = 0.90: QG GLN 105 + HE21 GLN 105 OK 90 90 100 100 2.1-3.3 2.3=100 HG2 GLN 101 - HE21 GLN 105 far 5 97 5 - 3.5-5.6 HB2 PRO 98 - HE21 GLN 105 far 0 92 0 - 8.9-10.5 Violated in 1 structures by 0.00 A. Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 5 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 100 100 2.1-4.0 3.8=100 HB2 GLN 101 - HE21 GLN 105 poor 16 63 38 68 3.0-5.0 1229/1.7=43, 6.0/496=24, 5.8/1223=22, 3517/7.3=5 HG2 PRO 109 - HE21 GLN 105 far 0 81 0 - 6.6-8.1 HG3 PRO 97 - HE21 GLN 105 far 0 92 0 - 8.6-11.5 QB GLU 114 - HE21 GLN 105 far 0 60 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.42 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 102 + HE21 GLN 105 OK 85 87 98 100 4.8-5.7 2.1/496=90, ~4095=75, ~1588=71, ~497=60...(7) QB ALA 115 - HE21 GLN 105 far 0 76 0 - 6.3-7.2 Violated in 2 structures by 0.02 A. Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.93 A increased from 4.38 A): 1 out of 5 assignments used, quality = 0.88: QD1 LEU 93 + HE21 GLN 105 OK 88 89 100 100 3.7-4.9 1230/1.7=85, 2.1/1342=73, 3297=73, ~1231=57 HB3 LEU 96 - HE21 GLN 105 far 2 100 3 - 5.1-6.9 QD1 LEU 118 - HE21 GLN 105 far 0 93 0 - 5.8-6.6 QG2 ILE 100 - HE21 GLN 105 far 0 87 0 - 5.8-6.5 QD2 LEU 118 - HE21 GLN 105 far 0 100 0 - 7.8-8.8 Violated in 2 structures by 0.00 A. Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 100 100 2.8-3.0 4.0=100 HB2 LEU 118 - H GLY 106 far 0 60 0 - 7.4-8.3 HG2 PRO 109 - H GLY 106 far 0 93 0 - 7.6-8.8 QG PRO 126 - H GLY 106 far 0 73 0 - 9.0-20.5 QB GLU 114 - H GLY 106 far 0 78 0 - 9.9-10.4 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 2 assignments used, quality = 0.76: QG GLN 105 + H GLY 106 OK 76 76 100 100 4.0-4.7 4.3=100 HG2 GLN 101 - H GLY 106 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.90: QG GLN 105 + HE22 GLN 105 OK 90 90 100 100 2.2-3.4 2.3=100 HG2 GLN 101 - HE22 GLN 105 far 0 97 0 - 4.2-5.5 HB2 PRO 98 - HE22 GLN 105 far 0 92 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 0 out of 3 assignments used, quality = 0.00: HB2 GLN 101 - HE22 GLN 105 poor 10 99 28 38 3.4-6.3 6.0/497=25, 3517/7.3=9, 1222/1.7=7, 4.6/480=1 HG3 GLN 101 - HE22 GLN 105 far 2 97 3 - 4.2-6.5 QB GLU 99 - HE22 GLN 105 far 0 87 0 - 9.5-10.8 Violated in 16 structures by 0.64 A. Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 1 out of 5 assignments used, quality = 0.87: QD1 LEU 93 + HE22 GLN 105 OK 87 89 100 98 2.7-3.8 1224/1.7=74, 2.1/1231=68, ~1342=51, 3.9/521=45 QD1 LEU 118 - HE22 GLN 105 far 0 93 0 - 5.5-6.4 HB3 LEU 96 - HE22 GLN 105 far 0 100 0 - 5.7-7.1 QG2 ILE 100 - HE22 GLN 105 far 0 87 0 - 5.9-6.6 QD2 LEU 118 - HE22 GLN 105 far 0 100 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 93 + HE22 GLN 105 OK 100 100 100 100 3.1-4.4 2.1/1230=83, 1342/1.7=72, ~1224=60, ~3297=56...(6) QD1 LEU 89 - HE22 GLN 105 far 0 93 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.94: QG GLN 107 + H GLN 107 OK 94 99 100 95 1.8-3.5 4.4=53, 4.4/491=37, 3588/528=25, ~503=23...(12) Violated in 1 structures by 0.00 A. Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 1 out of 2 assignments used, quality = 0.73: QB GLN 107 + H GLN 107 OK 73 73 100 100 2.2-2.9 3.2=100 HB2 PRO 126 - H GLN 107 far 0 97 0 - 9.4-22.9 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 6 assignments used, quality = 0.00: HB VAL 104 + H GLN 107 far 0 97 0 - 4.8-5.9 HB2 ARG 103 + H GLN 107 far 0 83 0 - 6.4-7.3 HB2 PRO 109 + H GLN 107 far 0 92 0 - 6.7-7.3 HG LEU 93 + H GLN 107 far 0 81 0 - 8.0-10.1 HB3 PRO 126 + H GLN 107 far 0 99 0 - 9.2-22.2 HB3 GLN 101 + H GLN 107 far 0 71 0 - 9.3-10.4 Violated in 20 structures by 1.77 A. Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 1 out of 5 assignments used, quality = 0.61: QQG VAL 104 + H GLN 107 OK 61 68 93 97 3.6-3.9 2.3/528=63, 3.6/509=37, 5.2/490=33, 3609/2.5=23...(15) QD2 LEU 118 - H GLN 107 far 0 89 0 - 5.0-5.6 QD1 LEU 122 - H GLN 107 far 0 60 0 - 5.2-6.0 QG2 ILE 100 - H GLN 107 far 0 100 0 - 7.1-7.5 QD1 ILE 100 - H GLN 107 far 0 87 0 - 9.0-9.6 Violated in 9 structures by 0.09 A. Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: QG GLN 107 + HE21 GLN 107 OK 99 99 100 100 2.1-2.6 2.3=100 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: HB2 PRO 126 + HE21 GLN 107 far 0 87 0 - 7.7-20.3 QG GLU 125 + HE21 GLN 107 far 0 68 0 - 8.4-15.8 QG GLU 99 + HE21 GLN 107 far 0 99 0 - 8.5-10.7 Violated in 20 structures by 5.47 A. Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.74 A increased from 4.21 A): 1 out of 7 assignments used, quality = 0.94: HB VAL 104 + HE21 GLN 107 OK 94 97 98 99 3.8-4.6 3.0/489=72, ~488=50, 1243/1.7=49, 1.9/1240=44...(12) HB2 PRO 109 - HE21 GLN 107 far 0 92 0 - 5.2-7.2 HB2 ARG 103 - HE21 GLN 107 far 0 83 0 - 5.2-6.2 HB3 PRO 126 - HE21 GLN 107 far 0 99 0 - 7.1-19.3 HG LEU 93 - HE21 GLN 107 far 0 81 0 - 8.0-9.6 QB ARG 123 - HE21 GLN 107 far 0 100 0 - 8.9-10.6 HB3 GLN 101 - HE21 GLN 107 far 0 71 0 - 9.2-10.5 Violated in 2 structures by 0.03 A. Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 1 out of 2 assignments used, quality = 0.97: HB3 LEU 118 + HE21 GLN 107 OK 97 97 100 100 2.6-4.7 3.1/3915=69, ~1244=59, 3586/489=53, ~3936=50...(10) QB ALA 102 - HE21 GLN 107 far 0 97 0 - 6.9-8.2 Violated in 0 structures by 0.00 A. Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 4.01 A increased from 3.77 A): 2 out of 6 assignments used, quality = 0.89: QD2 LEU 118 + HE21 GLN 107 OK 69 89 78 100 2.9-5.1 3934/2.3=61, 3915=54, ~1244=51, 3933/4.0=45...(14) QQG VAL 104 + HE21 GLN 107 OK 64 68 95 99 3.3-3.9 2.3/489=61, 1.9/1238=55, ~488=42, ~3588=34...(16) QD1 LEU 122 - HE21 GLN 107 lone 0 60 98 0 3.0-4.3 QG2 ILE 100 - HE21 GLN 107 far 0 100 0 - 5.3-6.1 QD1 ILE 100 - HE21 GLN 107 far 0 87 0 - 7.1-8.1 HB3 LEU 96 - HE21 GLN 107 far 0 78 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 3 assignments used, quality = 0.00: HB2 PRO 126 + HE22 GLN 107 far 0 87 0 - 6.5-19.4 QG GLU 125 + HE22 GLN 107 far 0 68 0 - 7.4-15.0 QG GLU 99 + HE22 GLN 107 far 0 99 0 - 7.8-9.9 Violated in 20 structures by 4.23 A. Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.92: QG GLN 107 + HE22 GLN 107 OK 92 92 100 100 3.3-3.4 2.3=100 Violated in 0 structures by 0.00 A. Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.84 A increased from 4.55 A): 2 out of 7 assignments used, quality = 0.99: HB VAL 104 + HE22 GLN 107 OK 97 97 100 100 3.5-5.0 1238/1.7=82, 3.0/488=73, ~489=53, ~3588=44...(11) HB2 ARG 103 + HE22 GLN 107 OK 57 83 93 74 4.0-5.1 5.8/488=40, 6.3/512=30, ~507=22, 4.8/3579=14 HB3 PRO 126 - HE22 GLN 107 far 0 99 0 - 5.9-18.9 HB2 PRO 109 - HE22 GLN 107 far 0 92 0 - 5.9-7.9 QB ARG 123 - HE22 GLN 107 far 0 100 0 - 8.5-10.1 HG LEU 93 - HE22 GLN 107 far 0 81 0 - 8.6-10.6 HB3 GLN 101 - HE22 GLN 107 far 0 71 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 1 out of 5 assignments used, quality = 0.62: QD1 LEU 118 + HE22 GLN 107 OK 62 63 100 98 2.0-3.6 3936/2.3=41, ~3934=39, ~3915=37, 2.1/3914=34...(14) QD2 LEU 118 - HE22 GLN 107 far 5 97 5 - 3.7-5.2 QG2 ILE 100 - HE22 GLN 107 far 0 100 0 - 5.1-5.6 QD1 ILE 100 - HE22 GLN 107 far 0 73 0 - 6.5-7.3 HB3 LEU 96 - HE22 GLN 107 far 0 90 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 1 out of 2 assignments used, quality = 0.95: QG GLN 107 + H ARG 108 OK 95 95 100 100 1.8-4.5 4.4=100 QG GLN 105 - H ARG 108 far 0 71 0 - 5.6-6.4 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 0 assignments used, quality = 0.00: Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 5.50 A increased from 4.89 A): 1 out of 3 assignments used, quality = 0.83: HG2 PRO 109 + H ARG 108 OK 83 83 100 100 4.9-5.5 2.3/501=98, 6.7=54, 1254/7.1=35, 473/5.9=17...(7) HB2 LEU 118 - H ARG 108 far 0 100 0 - 6.1-6.8 QB GLU 114 - H ARG 108 far 0 96 0 - 6.9-7.2 Violated in 4 structures by 0.02 A. Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 118 + H ARG 108 far 0 93 0 - 6.7-7.1 HB3 ARG 103 + H ARG 108 far 0 100 0 - 7.0-8.0 HB2 LEU 93 + H ARG 108 far 0 97 0 - 8.0-9.9 HG LEU 122 + H ARG 108 far 0 93 0 - 9.6-10.3 Violated in 20 structures by 2.17 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 3.1-4.0 3.9=100 HG3 PRO 109 - H ARG 108 far 0 63 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 0 out of 1 assignment used, quality = 0.00: HB3 LEU 122 + H ARG 108 far 0 90 0 - 9.6-10.3 Violated in 20 structures by 6.39 A. Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 118 + H ARG 108 OK 99 100 100 99 4.6-5.0 3933/4.0=69, 3934/4.4=62, 3939/501=55, 3915/6.5=32...(11) QD1 LEU 118 + H ARG 108 OK 79 81 100 98 3.5-4.0 3940/501=56, 3935/4.0=53, 3936/4.4=50, 1244/6.5=35...(12) QD1 LEU 93 - H ARG 108 far 2 73 3 - 5.0-5.9 QG2 ILE 100 - H ARG 108 far 0 97 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.94: HG2 GLU 114 + H GLY 110 OK 94 95 100 99 5.5-5.7 3868/537=76, 3867/3.6=72, 5.2/540=50, 2.5/3861=41...(7) QG GLN 105 - H GLY 110 far 0 76 0 - 7.7-9.1 Violated in 20 structures by 0.09 A. Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 0 out of 3 assignments used, quality = 0.00: HG3 GLU 114 + H GLY 110 far 0 60 0 - 6.2-7.1 HB2 LEU 89 + H GLY 110 far 0 71 0 - 6.8-7.7 HG3 GLU 85 + H GLY 110 far 0 87 0 - 9.2-10.5 Violated in 20 structures by 1.62 A. Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 1 out of 7 assignments used, quality = 0.87: HG2 PRO 109 + H GLY 110 OK 87 99 100 87 1.9-3.8 1.8/1256=47, 5.0=41, 1260/537=21, 473/3.6=17...(11) QB GLU 114 - H GLY 110 far 0 100 0 - 4.2-4.5 QB GLU 85 - H GLY 110 far 0 97 0 - 7.6-8.4 QG GLU 90 - H GLY 110 far 0 63 0 - 7.6-10.8 QB GLN 105 - H GLY 110 far 0 89 0 - 7.9-9.0 HB2 LEU 118 - H GLY 110 far 0 98 0 - 8.4-8.9 HB2 PRO 112 - H GLY 110 far 0 93 0 - 9.0-9.2 Violated in 1 structures by 0.00 A. Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.65: HB3 PRO 109 + H GLY 110 OK 65 65 100 100 2.9-3.2 3.9=100 HB2 LEU 93 - H GLY 110 far 0 89 0 - 6.2-7.5 HG LEU 118 - H GLY 110 far 0 81 0 - 7.4-7.8 HB3 PRO 112 - H GLY 110 far 0 100 0 - 8.2-8.4 HB3 GLU 113 - H GLY 110 far 0 100 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.81: HG3 PRO 109 + H GLY 110 OK 81 81 100 100 1.9-3.8 1.8/1254=97, 5.0=86, 1262/537=67, 1682/1692=20...(11) HB2 ARG 108 - H GLY 110 far 5 99 5 - 4.4-6.1 Violated in 0 structures by 0.00 A. Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 3 out of 6 assignments used, quality = 1.00: QD2 LEU 118 + H GLY 110 OK 97 100 98 100 5.1-5.5 3685/3.9=82, 3689/3.9=57, 3939/5.6=48, 3917/540=46...(12) QD1 LEU 118 + H GLY 110 OK 78 81 100 96 5.0-5.5 3924/3.6=59, 3940/5.6=46, 3689/3.9=34, 3405/1254=24...(10) QD1 LEU 93 + H GLY 110 OK 69 73 100 94 3.3-4.0 3270/5.0=47, 1265/537=42, 3275/5.6=39, 2.1/1258=32...(7) QG1 VAL 88 - H GLY 110 far 0 100 0 - 9.0-9.3 QG2 ILE 100 - H GLY 110 far 0 97 0 - 9.0-9.4 QD2 LEU 86 - H GLY 110 far 0 81 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 2 out of 2 assignments used, quality = 0.99: QD1 LEU 89 + H GLY 110 OK 98 99 100 99 3.2-4.2 3194/537=71, 3713/3.0=68, 3715/3.0=67, 3737/559=47...(6) QD2 LEU 93 + H GLY 110 OK 56 97 70 83 4.6-5.5 3266/5.0=53, 3276/5.6=41, 2.1/1257=18, 3293/540=15 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 3 assignments used, quality = 1.00: HG2 GLU 114 + H SER 111 OK 100 100 100 100 3.4-3.8 2.5/3857=79, 3868=76, 1.8/3863=54, 3869/563=49...(9) HG2 GLU 85 - H SER 111 far 0 100 0 - 8.8-9.8 QG GLN 105 - H SER 111 far 0 98 0 - 9.8-11.1 Violated in 0 structures by 0.00 A. Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 2 out of 6 assignments used, quality = 0.99: QB GLU 114 + H SER 111 OK 97 100 100 97 2.6-3.0 3857=66, 2.5/1259=35, 3859/566=30, 3.4/563=27...(14) HG2 PRO 109 + H SER 111 OK 48 99 53 92 2.8-4.2 2.3/1261=43, 1254/537=36, 1.8/1262=32, 3.8/553=27...(12) QB GLU 85 - H SER 111 far 0 97 0 - 5.8-6.6 HB2 PRO 112 - H SER 111 far 0 93 0 - 7.1-7.1 QG GLU 90 - H SER 111 far 0 63 0 - 7.9-10.9 HB2 LEU 118 - H SER 111 far 0 98 0 - 8.8-9.2 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 2 assignments used, quality = 1.00: HB3 PRO 109 + H SER 111 OK 100 100 100 100 2.2-2.3 2.3/553=62, 2.3/1262=53, 3.9/537=53, 3700=47...(13) HB3 PRO 112 - H SER 111 far 0 78 0 - 6.5-6.7 Violated in 0 structures by 0.00 A. Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.81: HG3 PRO 109 + H SER 111 OK 81 81 100 100 2.8-4.3 2.3/1261=84, 2.3/3702=62, 3.8/553=59, 1256/537=55...(13) HB2 ARG 108 - H SER 111 far 0 99 0 - 6.9-8.4 QB LEU 84 - H SER 111 far 0 93 0 - 9.7-10.9 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 2 assignments used, quality = 0.90: QB ALA 115 + H SER 111 OK 90 90 100 100 3.7-4.1 1284/566=74, 3686/1261=58, 5.0/3857=49, 1682/1262=40...(17) HG LEU 62 - H SER 111 far 0 63 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 4.43 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.81: QD1 LEU 89 + H SER 111 OK 81 81 100 100 3.1-4.3 3194=81, 3737/2.9=74, 2.1/3199=70, 3713/3.5=52...(8) QD2 LEU 93 - H SER 111 far 0 100 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.91 A increased from 4.62 A): 2 out of 6 assignments used, quality = 0.88: QD1 LEU 93 + H SER 111 OK 74 89 100 84 4.1-4.7 3270/1262=49, 3299/566=45, 3275/8.6=16, 1257/537=16...(6) QD2 LEU 118 + H SER 111 OK 52 100 53 99 5.1-5.3 3685/1261=71, 3917/566=66, 3880/3857=44, 3689/3702=39...(11) QD1 LEU 118 - H SER 111 far 0 93 0 - 5.7-6.0 QG1 VAL 88 - H SER 111 far 0 97 0 - 7.5-7.8 QD2 LEU 86 - H SER 111 far 0 63 0 - 8.4-9.3 QG2 ILE 100 - H SER 111 far 0 87 0 - 9.6-10.0 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 3 assignments used, quality = 0.92: HG2 GLU 113 + H GLU 113 OK 92 92 100 100 2.7-4.0 3818=68, 3.0/1268=68, 1.8/3820=65, 3.0/3827=58...(21) HG2 GLN 59 - H GLU 113 far 0 78 0 - 9.2-10.6 QB GLU 90 - H GLU 113 far 0 98 0 - 9.7-10.3 Violated in 3 structures by 0.03 A. Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 4.31 A increased from 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 113 + H GLU 113 OK 100 100 100 100 2.8-4.1 3820=100, 1.8/1266=88, 3.0/1268=81, 1431/2.9=79...(20) HG3 GLU 81 - H GLU 113 far 0 99 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 1 out of 1 assignment used, quality = 0.64: HB2 GLU 113 + H GLU 113 OK 64 65 100 98 2.1-2.3 1.8/3827=53, 4.0=49, 3.0/1266=40, 3.0/3820=35...(18) 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 6 assignments used, quality = 0.97: HB3 GLU 113 + H GLU 113 OK 96 96 100 100 3.3-3.6 3827=91, 1.8/1268=87, 3.0/1266=54, 1280/535=52...(21) HB3 PRO 112 + H GLU 113 OK 25 100 25 100 3.9-4.2 3.9=82, 3.0/549=55, 2.3/3814=42, 3.0/3816=32...(18) HB3 PRO 109 - H GLU 113 far 0 83 0 - 5.7-6.1 HB2 LEU 93 - H GLU 113 far 0 73 0 - 7.9-10.6 QB ALA 61 - H GLU 113 far 0 95 0 - 8.1-8.8 HG LEU 118 - H GLU 113 far 0 63 0 - 8.4-8.7 Violated in 0 structures by 0.00 A. Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 5.05 A increased from 4.76 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 115 + H GLU 113 OK 97 97 100 100 4.7-5.1 3742/3.6=82, 2.9/564=79, 982/634=65, 5.8/535=52...(17) HG LEU 62 + H GLU 113 OK 32 100 33 100 4.1-6.6 2.1/1275=81, 2.1/1274=79, ~3837=58, ~3836=55...(8) HB3 LEU 93 - H GLU 113 far 0 71 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 5.02 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.97: QB ALA 116 + H GLU 113 OK 97 97 100 100 4.5-4.9 1663=96, 3842/2.9=92, 2.9/634=69, 1619/1274=65...(17) HG3 GLN 91 - H GLU 113 far 0 81 0 - 9.9-13.1 Violated in 0 structures by 0.00 A. Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 + H GLU 113 far 0 100 0 - 7.7-8.1 QD2 LEU 86 + H GLU 113 far 0 95 0 - 8.5-9.7 Violated in 20 structures by 2.48 A. Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 0 out of 3 assignments used, quality = 0.00: QD1 LEU 65 + H GLU 113 far 0 93 0 - 6.4-7.7 QD1 LEU 87 + H GLU 113 far 0 63 0 - 8.4-9.4 QD1 LEU 84 + H GLU 113 far 0 63 0 - 8.8-9.9 Violated in 20 structures by 1.63 A. Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.95 A increased from 4.66 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H GLU 113 OK 100 100 100 100 3.2-5.0 3837/2.9=84, 2.1/1275=79, 2307=77, 3792/3.9=65...(18) Violated in 3 structures by 0.00 A. Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 1 out of 2 assignments used, quality = 0.98: QD2 LEU 62 + H GLU 113 OK 98 98 100 100 2.8-4.5 2316=94, 2289/3.6=77, 3836/2.9=77, 2.1/1274=74...(18) QD1 LEU 73 - H GLU 113 far 0 93 0 - 9.8-11.3 Violated in 0 structures by 0.00 A. Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.78: HG2 GLU 114 + H GLU 114 OK 78 78 100 100 3.0-3.4 2.5/1277=70, 3869=68, 1.8/3864=60, 1444/3.0=36...(14) QG GLN 107 - H GLU 114 far 0 68 0 - 8.0-10.4 HB2 PRO 58 - H GLU 114 far 0 85 0 - 8.0-8.4 HG2 GLU 81 - H GLU 114 far 0 100 0 - 9.0-11.8 HG2 GLU 85 - H GLU 114 far 0 78 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 1 out of 7 assignments used, quality = 0.89: QB GLU 114 + H GLU 114 OK 89 90 100 98 2.3-2.6 3.4=62, 2.5/1276=44, 2.5/3864=37, 3859/534=33...(17) HB2 PRO 112 - H GLU 114 far 0 100 0 - 5.2-5.5 HG2 PRO 109 - H GLU 114 far 0 99 0 - 5.6-6.0 QB GLU 85 - H GLU 114 far 0 71 0 - 6.3-6.9 HB2 LEU 118 - H GLU 114 far 0 76 0 - 8.6-8.9 HB3 PRO 58 - H GLU 114 far 0 76 0 - 9.2-9.6 QB GLN 59 - H GLU 114 far 0 96 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 5.18 A increased from 4.61 A): 1 out of 6 assignments used, quality = 0.88: QD2 LEU 118 + H GLU 114 OK 88 89 100 99 4.9-5.2 3882/3.0=84, 3917/534=76, 3880/3.4=50, 3937/6.5=38...(7) QG1 VAL 88 - H GLU 114 far 0 98 0 - 6.1-6.7 QQG VAL 104 - H GLU 114 far 0 68 0 - 6.7-7.1 QD1 LEU 122 - H GLU 114 far 0 60 0 - 9.5-10.1 QG2 ILE 100 - H GLU 114 far 0 100 0 - 9.7-10.0 QD2 LEU 86 - H GLU 114 far 0 99 0 - 9.8-10.9 Violated in 2 structures by 0.01 A. Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 5.19 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.75: QD2 LEU 89 + H GLU 114 OK 75 76 100 99 4.8-5.0 1287/534=85, 3744/3803=61, 1680/5.8=57, 3199/563=46...(7) QD1 LEU 65 - H GLU 114 far 0 99 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.59 A increased from 3.38 A): 1 out of 7 assignments used, quality = 0.98: HB3 GLU 113 + H GLU 114 OK 98 100 100 98 3.1-3.6 1.8/3828=66, 4.6=46, 3827/536=46, 3.0/3817=29...(13) HB3 PRO 109 - H GLU 114 far 0 65 0 - 3.9-4.1 HB3 PRO 112 - H GLU 114 far 0 100 0 - 5.8-6.1 HG LEU 118 - H GLU 114 far 0 81 0 - 6.7-6.9 HB2 LEU 93 - H GLU 114 far 0 89 0 - 8.3-10.5 QB ALA 61 - H GLU 114 far 0 83 0 - 9.1-9.7 HB3 GLU 81 - H GLU 114 far 0 68 0 - 9.3-11.1 Violated in 2 structures by 0.01 A. Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.61 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.92: HG2 GLU 114 + H ALA 115 OK 92 92 100 100 4.4-4.6 2.5/3859=88, 1276/534=84, 3870=83, 1.8/3865=80...(14) HB2 PRO 58 - H ALA 115 far 0 96 0 - 7.1-7.3 Violated in 0 structures by 0.00 A. Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 2 out of 6 assignments used, quality = 0.98: QB GLU 114 + H ALA 115 OK 97 98 100 99 2.3-2.5 3859=65, 1277/534=53, 3857/566=31, 2.5/3865=31...(16) HG2 PRO 109 + H ALA 115 OK 39 100 40 98 3.1-3.8 2.3/1283=52, 2.3/3704=46, ~1682=24, ~3887=22...(18) HB2 PRO 112 - H ALA 115 far 0 99 0 - 5.5-6.0 HB2 LEU 118 - H ALA 115 far 0 90 0 - 6.8-7.0 QB GLU 85 - H ALA 115 far 0 87 0 - 7.5-8.0 QB GLN 59 - H ALA 115 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 1 out of 5 assignments used, quality = 0.94: HB3 PRO 109 + H ALA 115 OK 94 95 100 100 2.5-2.7 1.8/3704=63, 3701=43, 3686/2.9=43, 3685/3917=34...(17) HB3 GLU 113 - H ALA 115 far 0 85 0 - 5.4-5.8 HB3 PRO 112 - H ALA 115 far 0 98 0 - 5.8-6.2 QB ALA 61 - H ALA 115 far 0 99 0 - 8.5-9.1 HG LEU 96 - H ALA 115 far 0 71 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 1 out of 2 assignments used, quality = 0.90: QB ALA 115 + H ALA 115 OK 90 90 100 99 2.1-2.2 2.9=90, 1691/565=31, 1680/1287=23, 3686/1283=23...(20) HG LEU 62 - H ALA 115 far 0 63 0 - 6.1-7.6 Violated in 0 structures by 0.00 A. Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 4.48 A increased from 3.77 A): 1 out of 1 assignment used, quality = 0.89: QB ALA 116 + H ALA 115 OK 89 89 100 100 4.2-4.4 2.9/565=86, 4.6/1284=62, 3842/567=53, 5.7=48...(21) Violated in 0 structures by 0.00 A. Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 2 out of 5 assignments used, quality = 1.00: QD2 LEU 118 + H ALA 115 OK 100 100 100 100 3.3-3.5 3917=98, 3937/2.9=65, 3685/1283=57, 2.1/3913=55...(20) QD1 LEU 118 + H ALA 115 OK 30 81 38 100 4.3-4.5 2.1/3917=71, 3942/2.9=60, 2.1/3913=55, ~3937=38...(16) QD1 LEU 93 - H ALA 115 far 0 73 0 - 4.6-5.1 QG1 VAL 88 - H ALA 115 far 0 100 0 - 6.6-7.0 QG2 ILE 100 - H ALA 115 far 0 97 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 4.16 A increased from 3.70 A): 1 out of 2 assignments used, quality = 0.74: QD2 LEU 89 + H ALA 115 OK 74 76 100 98 3.8-4.0 1680/2.9=81, 3744/3804=52, 1279/534=44, 979/565=37...(6) QD1 LEU 65 - H ALA 115 far 0 99 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 5.50 A increased from 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 115 OK 100 100 100 100 4.8-5.5 978/565=82, 1619/1285=75, 3837/567=70, 3745/3804=64...(12) Violated in 0 structures by 0.00 A. Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 5.50 A increased from 4.69 A): 1 out of 2 assignments used, quality = 0.73: HB2 ASP 120 + H ALA 117 OK 73 73 100 100 5.1-5.5 ~3899=74, ~1485=73, 3900/2.9=71, ~1487=58...(7) QB TYR 52 - H ALA 117 far 0 100 0 - 9.8-10.5 Violated in 1 structures by 0.00 A. Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 5.20 A increased from 4.89 A): 1 out of 2 assignments used, quality = 0.98: HB2 PRO 58 + H ALA 117 OK 98 100 100 99 4.9-5.1 2132/1294=83, 2136/3.6=75, 2172/631=31, 2133/1298=31...(6) HG2 GLU 114 - H ALA 117 far 0 99 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 119 - H ALA 117 poor 20 60 35 94 4.7-6.7 2.1/1298=57, 3960/3.6=33, 6.6/1297=27, 7.5/574=20...(10) HG2 PRO 58 - H ALA 117 far 0 83 0 - 5.3-5.7 HG3 GLU 114 - H ALA 117 far 0 60 0 - 5.9-6.3 HG3 GLU 113 - H ALA 117 far 0 89 0 - 6.3-7.8 QG GLU 54 - H ALA 117 far 0 76 0 - 9.9-11.9 Violated in 8 structures by 0.19 A. Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.83 A increased from 4.06 A): 1 out of 5 assignments used, quality = 0.96: QB GLU 114 + H ALA 117 OK 96 96 100 100 4.5-4.7 2.5/577=90, 3860/533=57, ~2062=51, 5.0/1295=46...(11) HB2 LEU 118 - H ALA 117 far 0 100 0 - 5.5-5.6 HG2 PRO 109 - H ALA 117 far 0 83 0 - 5.9-7.4 QB GLN 59 - H ALA 117 far 0 90 0 - 7.3-8.0 HB2 PRO 112 - H ALA 117 far 0 63 0 - 7.8-8.2 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 5 assignments used, quality = 0.98: HG LEU 118 + H ALA 117 OK 98 99 100 99 3.5-3.6 3912/574=74, 2.1/1297=70, 974/533=37, 528/6.3=29...(11) HB3 GLU 113 - H ALA 117 far 0 98 0 - 5.5-6.1 HG LEU 122 - H ALA 117 far 0 99 0 - 8.0-8.2 HB3 PRO 112 - H ALA 117 far 0 85 0 - 8.8-9.1 HB2 LEU 93 - H ALA 117 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 116 + H ALA 117 OK 99 100 100 100 2.8-3.0 1659=90, 1662/533=50, 1624/2.9=36, 4.7/1695=28...(16) Violated in 0 structures by 0.00 A. Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 4.65 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 115 + H ALA 117 OK 100 100 100 100 4.3-4.5 982/533=85, 4.6/1294=63, 5.0/577=52, 6.1=45...(12) HG LEU 62 - H ALA 117 far 0 99 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 117 + H ALA 117 OK 100 100 100 100 2.1-2.3 1695=100, 1694/574=39, 2062/577=23, 1693/533=21...(10) QB ALA 63 - H ALA 117 far 0 71 0 - 9.4-11.0 Violated in 0 structures by 0.00 A. Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.96: QD2 LEU 118 + H ALA 117 OK 96 97 100 100 3.4-3.6 3916/574=77, 2.1/1293=76, 5.6/1695=45, 3882/577=39...(13) QD1 LEU 118 - H ALA 117 far 0 63 0 - 4.8-5.0 QG2 ILE 100 - H ALA 117 far 0 100 0 - 7.0-7.3 QD1 ILE 100 - H ALA 117 far 0 73 0 - 8.0-8.5 QG1 VAL 88 - H ALA 117 far 0 100 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 5.12 A increased from 4.55 A): 1 out of 1 assignment used, quality = 0.65: QG1 VAL 119 + H ALA 117 OK 65 65 100 100 4.6-5.1 2.1/1291=90, 6.6/574=44, 6.3/1297=41, 3883/3.6=40...(11) Violated in 2 structures by 0.00 A. Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.40 A increased from 5.09 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + H ALA 117 OK 100 100 100 100 4.8-5.4 1619/1294=98, 978/533=81, 3885/3.6=73, 2303=50...(6) Violated in 1 structures by 0.00 A. Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 2 out of 12 assignments used, quality = 0.97: QB ARG 123 + H ARG 123 OK 93 96 100 98 2.0-2.7 3.4=65, 2.5/1301=41, 2.5/3563=27, 4.0/591=23...(14) HG LEU 122 + H ARG 123 OK 53 65 90 90 2.6-3.2 2.1/1302=43, 3.0/1884=24, 4.3/3985=24, 3.0/1881=23...(12) HG LEU 118 - H LEU 118 poor 20 24 100 81 1.7-1.9 528/2.9=23, 5.0=20, 2.1/3916=19, ~887=18...(10) HB3 GLU 125 - H ARG 123 far 0 68 0 - 4.5-8.6 HB2 PRO 109 - H LEU 118 far 0 22 0 - 4.8-5.0 HB VAL 104 - H LEU 118 far 0 46 0 - 6.1-6.6 HB3 PRO 126 - H ARG 123 far 0 83 0 - 6.2-11.8 HG LEU 122 - H LEU 118 far 0 24 0 - 6.3-6.4 HG LEU 118 - H ARG 123 far 0 65 0 - 7.6-8.1 QB ARG 123 - H LEU 118 far 0 41 0 - 8.0-9.3 HB VAL 104 - H ARG 123 far 0 100 0 - 8.6-9.3 HB3 PRO 126 - H LEU 118 far 0 33 0 - 9.9-18.8 Violated in 0 structures by 0.00 A. Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.59 A increased from 3.19 A): 1 out of 9 assignments used, quality = 1.00: HG2 ARG 123 + H ARG 123 OK 100 100 100 100 2.1-3.6 3565=71, 1.8/3563=51, 4034/2.9=50, 2.5/1300=42...(15) HB2 LEU 122 - H ARG 123 far 4 73 5 - 2.7-4.3 HB3 ARG 124 - H ARG 123 far 0 71 0 - 4.1-6.2 HG2 ARG 103 - H ARG 123 far 0 98 0 - 6.1-7.2 HB2 LEU 122 - H LEU 118 far 0 28 0 - 6.2-6.9 HB ILE 100 - H ARG 123 far 0 98 0 - 7.7-8.6 HG2 ARG 123 - H LEU 118 far 0 46 0 - 8.0-9.5 HG2 ARG 103 - H LEU 118 far 0 43 0 - 8.0-10.2 HB ILE 100 - H LEU 118 far 0 43 0 - 9.5-10.0 Violated in 1 structures by 0.00 A. Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 1 out of 10 assignments used, quality = 0.93: QD2 LEU 122 + H ARG 123 OK 93 98 95 100 3.0-3.6 934/2.9=68, 564/3.6=49, 3991/593=47, 3.1/1884=40...(14) QD1 ILE 100 - H ARG 123 far 7 100 8 - 3.5-4.5 QD1 LEU 122 - H ARG 123 far 0 99 0 - 4.2-4.7 QD1 LEU 122 - H LEU 118 far 0 44 0 - 4.6-5.1 QG2 ILE 100 - H ARG 123 far 0 76 0 - 4.9-5.5 QQG VAL 104 - H LEU 118 far 0 46 0 - 5.2-5.4 QG2 ILE 100 - H LEU 118 far 0 29 0 - 6.1-6.5 QQG VAL 104 - H ARG 123 far 0 100 0 - 6.9-8.3 QD2 LEU 122 - H LEU 118 far 0 43 0 - 7.0-7.3 QD1 ILE 100 - H LEU 118 far 0 46 0 - 7.1-7.7 Violated in 2 structures by 0.11 A. Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 1 out of 7 assignments used, quality = 0.99: HB2 LEU 118 + H LEU 118 OK 99 100 100 99 2.9-3.0 3.9=66, 3.1/3916=49, 3.0/3912=49, 3.1/3921=47...(12) QB GLU 114 - H LEU 118 far 0 100 0 - 4.7-5.1 HG2 PRO 109 - H LEU 118 far 0 95 0 - 5.3-7.2 HB2 LEU 118 - H ARG 123 far 0 46 0 - 7.5-7.9 HG3 PRO 97 - H ARG 123 far 0 34 0 - 7.7-9.7 QB GLN 59 - H LEU 118 far 0 98 0 - 9.2-9.9 HB2 PRO 112 - H LEU 118 far 0 81 0 - 9.9-10.3 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 2 assignments used, quality = 0.99: QB ALA 117 + H LEU 118 OK 99 100 100 100 2.2-2.5 1694=97, 1695/574=62, 5.5/1303=19, 5.6/3916=17...(10) QB ALA 117 - H ARG 123 far 0 46 0 - 7.7-7.9 Violated in 0 structures by 0.00 A. Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 118 + H LEU 118 OK 100 100 100 100 1.9-2.2 3916=85, 2.1/3921=57, 2.1/3912=57, 887/2.9=51...(12) QD1 LEU 118 + H LEU 118 OK 80 81 100 100 3.5-3.6 2.1/3916=61, 3921=61, 2.1/3912=57, 3.1/1303=50...(13) QG2 ILE 100 - H ARG 123 far 0 42 0 - 4.9-5.5 QG2 ILE 100 - H LEU 118 far 0 97 0 - 6.1-6.5 QD1 LEU 118 - H ARG 123 far 0 32 0 - 6.7-7.5 QD1 LEU 93 - H LEU 118 far 0 73 0 - 7.4-8.0 QD2 LEU 118 - H ARG 123 far 0 46 0 - 7.9-8.3 HB3 LEU 96 - H ARG 123 far 0 43 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 PHE 92 + H VAL 119 far 0 81 0 - 9.1-9.4 HB3 PHE 92 + H VAL 119 far 0 57 0 - 9.7-10.1 Violated in 20 structures by 3.03 A. Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + H VAL 119 far 0 97 0 - 8.4-9.2 Violated in 20 structures by 4.67 A. Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG GLN 107 + H VAL 119 far 0 92 0 - 5.8-7.3 HG3 GLN 59 + H VAL 119 far 0 100 0 - 7.8-9.0 HG2 GLU 113 + H VAL 119 far 0 96 0 - 9.7-11.2 Violated in 20 structures by 2.14 A. Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.79 A increased from 3.19 A): 1 out of 6 assignments used, quality = 0.90: HB VAL 119 + H VAL 119 OK 90 90 100 100 2.3-3.6 3967=90, 2.1/1312=86, 2.1/3979=66, 3968/599=46...(16) HG2 PRO 58 - H VAL 119 far 0 99 0 - 4.4-5.2 QG GLU 54 - H VAL 119 far 0 97 0 - 7.4-9.4 HG3 GLU 114 - H VAL 119 far 0 90 0 - 9.1-9.4 HG2 PRO 97 - H VAL 119 far 0 57 0 - 9.3-10.3 HG3 GLU 113 - H VAL 119 far 0 57 0 - 9.8-11.3 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 1 assignment used, quality = 0.71: HB2 LEU 118 + H VAL 119 OK 71 71 100 100 4.0-4.2 1.8/1311=92, 4.6=79, 3.1/1313=73, 3.9/531=69...(12) Violated in 0 structures by 0.00 A. Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 1 out of 1 assignment used, quality = 0.72: HB3 LEU 118 + H VAL 119 OK 72 73 100 98 3.0-3.4 3.1/1313=53, 1.8/1310=52, 3.9/531=48, 4.6=45...(12) Violated in 0 structures by 0.00 A. Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 1 out of 1 assignment used, quality = 0.99: QG1 VAL 119 + H VAL 119 OK 99 99 100 100 2.3-2.7 3969=98, 2.1/3967=47, 3958/3.0=46, 2.1/3979=42...(17) Violated in 0 structures by 0.00 A. Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.48 A increased from 3.28 A): 1 out of 6 assignments used, quality = 0.97: QD1 LEU 118 + H VAL 119 OK 97 99 100 97 2.7-3.4 3.1/1311=52, 3921/531=51, 3.1/1310=41, 4.9=36...(12) QD2 LEU 118 - H VAL 119 far 0 97 0 - 3.8-3.9 QG2 ILE 100 - H VAL 119 far 0 71 0 - 4.1-4.5 QD1 LEU 93 - H VAL 119 far 0 97 0 - 7.3-7.7 HB3 LEU 96 - H VAL 119 far 0 100 0 - 8.1-8.9 QG1 VAL 88 - H VAL 119 far 0 87 0 - 10.0-10.4 Violated in 1 structures by 0.00 A. Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 5.35 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + H VAL 119 OK 93 93 100 100 4.6-5.1 3319/1312=90, 1754/3979=79, 3947/3.0=75, 2.1/1315=75...(7) Violated in 0 structures by 0.00 A. Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 96 + H VAL 119 OK 81 99 83 100 5.2-6.0 3351=98, 3949/1312=95, 1753/3979=84, 2.1/1314=82...(8) Violated in 12 structures by 0.10 A. Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 0 assignments used, quality = 0.00: Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 5.28 A increased from 4.45 A): 2 out of 3 assignments used, quality = 0.99: HG2 PRO 58 + H GLY 121 OK 92 99 100 93 4.8-5.3 1486/1493=64, 1489/1495=50, 805/597=49, 1755/6.6=23 HB VAL 119 + H GLY 121 OK 87 100 88 100 4.8-5.6 3968/597=83, 3.0/621=80, 2.1/1321=73, 6.2/619=48...(11) QG GLU 54 - H GLY 121 far 0 100 0 - 7.7-9.5 Violated in 0 structures by 0.00 A. Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.56 A increased from 4.29 A): 1 out of 4 assignments used, quality = 1.00: HG LEU 122 + H GLY 121 OK 100 100 100 100 4.1-4.3 1324/592=86, 2.1/1322=71, 4003/2.5=62, 3.0/1319=59...(12) HG LEU 118 - H GLY 121 far 0 100 0 - 5.5-5.6 HB3 GLU 125 - H GLY 121 far 0 100 0 - 6.3-12.2 HB3 ARG 103 - H GLY 121 far 0 87 0 - 7.9-9.2 Violated in 2 structures by 0.02 A. Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.87 A increased from 4.33 A): 1 out of 2 assignments used, quality = 0.89: HB2 LEU 122 + H GLY 121 OK 89 89 100 100 4.3-4.8 1326/592=93, 1885=72, 3.0/1318=72, 3.1/1322=67...(10) HG LEU 96 - H GLY 121 far 0 98 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 5.05 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 117 + H GLY 121 OK 99 100 100 99 4.6-4.8 4.6/619=65, 1487/1493=58, 1490/1495=56, 5.5/3907=34...(9) Violated in 2 structures by 0.01 A. Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.50 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.83: QG1 VAL 119 + H GLY 121 OK 83 83 100 100 5.3-5.4 4.3/597=85, 3.2/621=82, 6.6=57, 6.1/619=54...(13) Violated in 0 structures by 0.00 A. Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.70 A increased from 4.18 A): 1 out of 6 assignments used, quality = 0.78: QD1 LEU 122 + H GLY 121 OK 78 78 100 100 4.5-4.7 2.1/1318=78, 3995/592=63, 3.1/1319=61, 4006/621=49...(13) QD2 LEU 122 - H GLY 121 far 0 76 0 - 5.4-5.6 QD1 ILE 100 - H GLY 121 far 0 97 0 - 5.5-6.2 QD2 LEU 118 - H GLY 121 far 0 73 0 - 5.7-5.9 QG2 ILE 100 - H GLY 121 far 0 98 0 - 5.8-6.2 QQG VAL 104 - H GLY 121 far 0 85 0 - 6.6-7.7 Violated in 2 structures by 0.00 A. Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 5.45 A increased from 4.85 A): 1 out of 1 assignment used, quality = 0.94: HB3 ASP 120 + H LEU 122 OK 94 95 100 100 4.8-5.2 1493/592=86, 3.0/614=82, 1494/594=76, 6.0/616=55...(9) Violated in 0 structures by 0.00 A. Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 122 + H LEU 122 OK 98 99 100 99 2.2-2.4 2.1/3995=46, 3.0/1326=45, 3988=42, 2.1/3991=37...(15) HB3 GLU 125 - H LEU 122 far 0 99 0 - 5.2-10.2 HB3 ARG 103 - H LEU 122 far 0 97 0 - 6.0-7.3 HG LEU 118 - H LEU 122 far 0 99 0 - 6.0-6.2 Violated in 2 structures by 0.02 A. Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 1 out of 2 assignments used, quality = 0.87: HB2 LEU 122 + H LEU 122 OK 87 89 100 98 2.2-2.6 3.0/1324=46, 3986=44, 1.8/1327=42, 4014/3995=41...(15) HG LEU 96 - H LEU 122 far 0 98 0 - 8.9-10.7 Violated in 0 structures by 0.00 A. Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.81 A increased from 3.20 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 122 + H LEU 122 OK 98 98 100 100 3.5-3.7 1.8/1326=94, 3987=84, 3.0/1324=74, 4013/3995=62...(16) HG12 ILE 100 - H LEU 122 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 5.31 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QG1 VAL 119 + H LEU 122 OK 100 100 100 100 4.9-5.2 3958/616=91, 2.1/3978=83, 807/594=67, 5.8/614=48...(10) Violated in 0 structures by 0.00 A. Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.49 A increased from 3.10 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 122 + H LEU 122 OK 99 99 100 100 3.1-3.4 3995=95, 2.1/1324=81, 4014/1326=71, 2.1/3991=57...(20) QD2 LEU 122 + H LEU 122 OK 69 98 70 100 3.6-3.8 2.1/1324=81, 3991=71, 2.1/3995=68, 3.1/1326=62...(22) QD1 ILE 100 - H LEU 122 far 0 100 0 - 4.0-5.0 QG2 ILE 100 - H LEU 122 far 0 76 0 - 4.8-5.2 QQG VAL 104 - H LEU 122 far 0 100 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 0 assignments used, quality = 0.00: Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.46 A increased from 4.20 A): 1 out of 3 assignments used, quality = 0.96: QG GLU 125 + H GLU 125 OK 96 96 100 100 2.0-4.3 4.4=100 QG GLU 99 - H GLU 125 far 6 78 8 - 3.7-10.8 HB2 PRO 126 - H GLU 125 far 0 100 0 - 5.9-7.4 Violated in 0 structures by 0.00 A. Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 1 out of 4 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 100 100 2.4-4.1 3.8=100 QG PRO 126 - H GLU 125 far 0 100 0 - 4.3-6.1 QB GLU 99 - H GLU 125 far 0 87 0 - 5.7-10.5 HB3 PRO 58 - H GLU 125 far 0 97 0 - 9.7-14.0 Violated in 1 structures by 0.01 A. Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 1 out of 3 assignments used, quality = 0.80: HB3 GLU 125 + H GLU 125 OK 80 99 100 82 2.3-3.4 3.8=69, 1337/589=27, 5.8/605=19 HG LEU 122 - H GLU 125 far 0 99 0 - 5.2-9.5 HB3 ARG 103 - H GLU 125 far 0 97 0 - 6.2-11.9 Violated in 1 structures by 0.00 A. Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 100 100 2.6-4.6 4.5=100 Violated in 2 structures by 0.00 A. Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.71 A increased from 4.19 A): 1 out of 5 assignments used, quality = 0.71: HB3 ARG 124 + H GLU 125 OK 71 71 100 100 3.6-4.5 4.4=100 HG2 ARG 123 - H GLU 125 far 2 100 3 - 5.0-8.6 HG2 ARG 103 - H GLU 125 far 2 98 3 - 4.0-10.6 HB2 LEU 122 - H GLU 125 far 2 73 3 - 5.0-10.2 HB ILE 100 - H GLU 125 far 0 98 0 - 8.2-13.1 Violated in 0 structures by 0.00 A. Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 4.73 A increased from 3.78 A): 1 out of 3 assignments used, quality = 0.91: HB3 GLU 125 + H ARG 124 OK 91 99 100 92 3.6-4.8 1334/589=74, 6.8/1338=31, 7.0/1339=29, 7.5=25...(7) HG LEU 122 - H ARG 124 poor 20 99 20 - 4.8-6.4 HB3 ARG 103 - H ARG 124 far 0 97 0 - 7.1-9.8 Violated in 2 structures by 0.00 A. Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.77 A increased from 3.55 A): 1 out of 4 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 95 96 100 99 2.4-3.8 4.0=83, 2.5/1339=55, 4.4/589=38, 4052/5.3=33...(10) HG2 ARG 123 - H ARG 124 far 2 97 3 - 4.0-5.3 HG2 ARG 103 - H ARG 124 far 0 78 0 - 5.4-8.4 HB ILE 100 - H ARG 124 far 0 100 0 - 6.8-10.3 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 1 assignment used, quality = 0.80: QG ARG 124 + H ARG 124 OK 80 81 100 100 2.0-4.2 4.4=86, 2.5/1338=75, 573/2.9=62, 4.5/589=47...(9) Violated in 1 structures by 0.00 A. Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 2 out of 5 assignments used, quality = 0.99: QD2 LEU 122 + H ARG 124 OK 98 98 100 100 2.8-4.6 934/3.6=90, 1302/609=76, 564/6.6=40, 7.5=32...(7) QD1 ILE 100 + H ARG 124 OK 50 100 53 94 2.9-5.8 3484/3.6=69, 2729/5.4=56, 4039/4.0=35, 3554/5.2=21 QG2 ILE 100 - H ARG 124 far 2 76 3 - 5.0-7.2 QD1 LEU 122 - H ARG 124 far 0 99 0 - 5.5-7.0 QQG VAL 104 - H ARG 124 far 0 100 0 - 7.8-10.4 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 1 assignment used, quality = 0.95: QD2 LEU 73 + H TRP 72 OK 95 95 100 100 4.9-5.7 2.1/283=86, 1789/315=84, 1790/291=60, 211/6.0=50...(16) Violated in 9 structures by 0.06 A. Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 5.06 A increased from 4.77 A): 1 out of 2 assignments used, quality = 0.89: QD2 LEU 93 + HE21 GLN 105 OK 89 90 100 99 4.0-4.9 2.1/1224=80, 1231/1.7=74, ~1230=64, 3295/6.6=29 QD1 LEU 89 - HE21 GLN 105 far 0 100 0 - 7.0-9.2 Violated in 0 structures by 0.00 A. Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 1 out of 7 assignments used, quality = 0.70: HB3 GLU 53 + H GLU 54 OK 70 70 100 99 3.6-4.0 4.7=79, 3.0/721=76, 2095/4.5=33, ~2085=28...(10) HB2 LEU 45 - H ARG 44 far 10 83 13 - 4.4-4.9 HB3 GLU 41 - H ARG 44 far 0 83 0 - 5.1-5.8 HG3 ARG 123 - H GLU 54 far 0 55 0 - 5.8-8.6 QB ARG 48 - H ARG 44 far 0 99 0 - 6.5-7.3 QE MET 83 - H ARG 44 far 0 100 0 - 9.5-10.4 HB3 ARG 124 - H GLU 54 far 0 55 0 - 9.5-14.0 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 7 assignments used, quality = 0.82: QG GLU 54 + H GLU 54 OK 82 82 100 100 1.8-2.0 2192=100, 101/3.0=73, 2191/6.4=21, 6.6/721=21...(8) HG2 PRO 97 - H GLU 54 far 0 63 0 - 5.1-7.7 HG2 PRO 40 - H ARG 44 far 0 100 0 - 6.0-6.4 HB VAL 119 - H GLU 54 far 0 81 0 - 6.8-9.6 HB2 PRO 38 - H ARG 44 far 0 100 0 - 8.2-9.7 HG2 PRO 58 - H GLU 54 far 0 81 0 - 8.2-8.8 HG3 GLU 67 - H ARG 44 far 0 97 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 2 out of 3 assignments used, quality = 0.94: HH2 TRP 72 + HE ARG 48 OK 79 100 100 79 3.3-4.9 134=75, 1988/2.9=16 QE PHE 47 + HE ARG 48 OK 70 71 100 99 1.9-3.1 1982/2.5=68, 2.2/1346=65, ~1981=48, ~1987=38...(7) HZ2 TRP 72 - HE ARG 48 far 2 60 3 - 4.8-7.0 Violated in 0 structures by 0.00 A. Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 0.67: HZ PHE 47 + HE ARG 48 OK 67 83 100 81 4.1-5.2 ~1982=55, 2.2/1345=40, ~1988=30 HD1 TRP 72 - HE ARG 48 far 0 76 0 - 8.4-10.9 H LEU 86 - HE ARG 48 far 0 97 0 - 8.9-10.8 Violated in 2 structures by 0.00 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 6 assignments used, quality = 0.97: QG ARG 48 + HE ARG 48 OK 97 97 100 100 2.1-3.3 2.9=100 HG LEU 45 - HE ARG 48 far 0 95 0 - 6.9-9.7 QB ALA 95 - HE ARG 48 far 0 90 0 - 6.9-8.3 QB ALA 43 - HE ARG 48 far 0 85 0 - 7.6-9.9 QG ARG 46 - HE ARG 48 far 0 85 0 - 7.8-11.1 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 6 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 100 100 1.9-4.4 4.2=100 HB2 LEU 86 - HE ARG 48 far 0 95 0 - 7.4-9.5 HB2 LEU 45 - HE ARG 48 far 0 78 0 - 7.5-9.8 HG LEU 86 - HE ARG 48 far 0 63 0 - 8.8-11.4 QB LEU 84 - HE ARG 48 far 0 78 0 - 9.5-11.0 HB3 GLU 41 - HE ARG 48 far 0 87 0 - 9.8-12.4 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 1 assignment used, quality = 1.00: HA ARG 48 + HE ARG 48 OK 100 100 100 100 2.5-4.4 1173/2.5=96, 6.5=55, ~744=53, ~747=52...(6) Violated in 0 structures by 0.00 A. Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, quality = 0.00: Peak 1 from c13no.peaks (4.52, 4.52, 63.85 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HA PRO 38 OK 100 100 - 100 Peak 2 from c13no.peaks (2.27, 4.52, 63.85 ppm; 2.87 A): 1 out of 2 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 PRO 40 - HA PRO 38 far 0 100 0 - 6.9-9.1 Violated in 0 structures by 0.00 A. Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.50 A increased from 3.11 A): 1 out of 2 assignments used, quality = 1.00: * QG PRO 38 + HA PRO 38 OK 100 100 100 100 3.5-3.5 3.5=100 HB2 GLU 41 - HA PRO 38 far 0 99 0 - 4.3-9.9 Violated in 0 structures by 0.00 A. Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 6 from c13no.peaks (2.27, 2.27, 32.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 38 + HB2 PRO 38 OK 100 100 - 100 Peak 7 from c13no.peaks (2.04, 2.27, 32.81 ppm; 2.44 A): 1 out of 3 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 GLU 41 - HB2 PRO 38 far 0 99 0 - 6.5-10.6 HG LEU 68 - HB2 PRO 38 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 9 from c13no.peaks (4.69, 4.69, 65.94 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + HA PRO 40 OK 100 100 - 100 Peak 10 from c13no.peaks (2.74, 4.69, 65.94 ppm; 4.99 A): 2 out of 3 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 + HA PRO 40 OK 60 65 100 92 2.0-3.6 3.8/51=70, 2633/1631=47, 695/740=35, ~227=12 HA ARG 44 - HA PRO 40 far 0 100 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 HB2 PRO 38 - HA PRO 40 far 0 100 0 - 7.8-8.6 HG3 GLU 67 - HA PRO 40 far 0 95 0 - 9.0-11.6 HG3 GLU 76 - HA PRO 40 far 0 89 0 - 9.3-13.5 Violated in 0 structures by 0.00 A. Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 100 100 3.6-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 15 from c13no.peaks (2.74, 2.74, 32.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB PRO 40 + QB PRO 40 OK 100 100 - 100 Peak 16 from c13no.peaks (2.27, 2.74, 32.29 ppm; 2.98 A): 1 out of 4 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HG3 GLU 76 - QB PRO 40 far 0 89 0 - 7.0-10.5 HB2 PRO 38 - QB PRO 40 far 0 100 0 - 8.5-9.3 HG3 GLU 67 - QB PRO 40 far 0 95 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 100 100 2.9-3.5 2.9=100 Violated in 0 structures by 0.00 A. Peak 19 from c13no.peaks (4.47, 4.47, 58.24 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 41 + HA GLU 41 OK 100 100 - 100 Peak 20 from c13no.peaks (2.05, 4.47, 58.24 ppm; 3.98 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 HB3 PRO 38 - HA GLU 41 far 0 63 0 - 7.2-8.8 QG PRO 38 - HA GLU 41 far 0 99 0 - 8.0-9.3 HG LEU 68 - HA GLU 41 far 0 96 0 - 9.4-11.6 Violated in 0 structures by 0.00 A. Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 1 out of 4 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 100 100 2.3-2.9 3.0=100 QB ARG 48 - HA GLU 41 far 0 95 0 - 7.5-9.0 HG LEU 87 - HA GLU 41 far 0 95 0 - 8.8-9.6 QE MET 83 - HA GLU 41 far 0 78 0 - 9.9-11.1 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 1 assignment used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 100 100 2.1-4.2 4.0=100 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 1 assignment used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 100 100 2.4-2.8 3.0=100 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 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 48 - HB2 GLU 41 far 0 95 0 - 9.1-11.1 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 1 assignment used, quality = 0.86: * HG2 GLU 41 + HB2 GLU 41 OK 86 100 100 86 2.3-2.9 3.0=81, 734/736=29 Violated in 2 structures by 0.01 A. Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.3-2.9 3.0=100 HA SER 79 - HB3 ARG 74 far 0 70 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 1 out of 4 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PRO 38 - HB3 GLU 41 far 0 63 0 - 5.7-8.7 QG PRO 38 - HB3 GLU 41 far 0 99 0 - 6.6-9.0 QG PRO 38 - HB3 ARG 74 far 0 91 0 - 9.7-14.1 Violated in 0 structures by 0.00 A. Peak 29 from c13no.peaks (1.80, 1.80, 29.39 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 41 + HB3 GLU 41 OK 100 100 - 100 HB3 ARG 74 + HB3 ARG 74 OK 93 93 - 100 Peak 30 from c13no.peaks (2.32, 1.80, 29.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 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 5 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 100 100 2.1-2.1 2.1=100 HA3 GLY 39 - QB ALA 42 far 0 100 0 - 3.0-4.4 HA ALA 43 - QB ALA 42 far 0 96 0 - 3.6-3.9 HA LEU 68 - QB ALA 42 far 0 99 0 - 7.0-8.2 HA LEU 96 - QB ALA 102 far 0 64 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 34 from c13no.peaks (1.44, 1.44, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 42 + QB ALA 42 OK 100 100 - 100 QB ALA 102 + QB ALA 102 OK 66 66 - 100 Peak 35 from c13no.peaks (4.05, 4.05, 55.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 43 + HA ALA 43 OK 100 100 - 100 HA ALA 42 + HA ALA 42 OK 89 89 - 100 Peak 36 from c13no.peaks (1.61, 4.05, 55.20 ppm; 3.00 A): 1 out of 8 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 poor 15 94 23 73 3.0-6.0 2.1/1581=47, 3.0/1583=31, 686/680=14, ~1951=9 HG LEU 45 - HA ALA 43 far 0 99 0 - 4.4-8.1 QB ALA 43 - HA ALA 42 far 0 96 0 - 5.0-5.0 QG ARG 48 - HA ALA 43 far 0 98 0 - 7.3-9.6 QG ARG 48 - HA ALA 42 far 0 92 0 - 8.0-10.4 QG ARG 74 - HA ALA 43 far 0 76 0 - 8.5-10.7 Violated in 0 structures by 0.00 A. Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 68 - QB ALA 43 poor 10 83 35 35 2.5-3.8 196/2504=25, 4.3/1528=13 HA3 GLY 39 - QB ALA 43 far 0 92 0 - 5.0-6.5 HA ALA 42 - QB ALA 43 far 0 96 0 - 5.0-5.0 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 4 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 2.4-2.6 3.0=90, 884/883=29, 2291/2198=19, 145/3.0=17...(10) QB ALA 115 - HB2 LEU 62 far 0 91 0 - 5.7-7.8 HB3 LEU 93 - HB2 LEU 62 far 0 80 0 - 9.9-12.9 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 5 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.5-3.0 3.0=100 QG ARG 66 - HB2 LEU 62 far 0 73 0 - 4.3-5.9 QG ARG 48 - HB2 LEU 45 far 0 100 0 - 5.3-7.6 QB ALA 43 - HB2 LEU 45 far 0 99 0 - 5.5-6.6 QB ALA 95 - HB2 LEU 62 far 0 100 0 - 7.1-9.4 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 2 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 - 4.3-5.5 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 3 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 100 100 2.3-3.0 3.0=100 QG ARG 48 - HB3 LEU 45 far 0 100 0 - 5.1-7.3 QB ALA 43 - HB3 LEU 45 far 0 99 0 - 6.1-7.5 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 5 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 - 6.5-7.4 HB2 LEU 65 - HA GLN 59 far 0 39 0 - 7.9-10.1 HB3 PRO 112 - HA GLN 59 far 0 47 0 - 8.4-9.2 HG LEU 118 - HA GLN 59 far 0 53 0 - 9.3-10.1 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 2 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 100 100 2.0-3.3 3.3=100 QG ARG 48 - HA ARG 46 far 0 60 0 - 5.8-7.1 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 3 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 100 100 2.5-4.3 4.2=100 HB2 PHE 50 - HA ARG 46 far 0 100 0 - 5.9-6.7 HB2 PHE 47 - HA ARG 46 far 0 85 0 - 6.0-6.2 Violated in 2 structures by 0.01 A. Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 1 out of 7 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 11 29 40 - 2.1-4.0 QA GLY 127 - HB3 ARG 103 far 0 54 0 - 5.3-17.4 QA GLY 106 - HB3 ARG 103 far 0 30 0 - 5.4-6.6 HA GLN 105 - HB3 ARG 103 far 0 59 0 - 7.4-7.6 QA GLY 121 - HB3 ARG 103 far 0 61 0 - 7.8-9.2 HA GLN 71 - QB ARG 46 far 0 100 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 55 from c13no.peaks (1.92, 1.92, 30.92 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ARG 46 + QB ARG 46 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 59 59 - 100 Peak 56 from c13no.peaks (1.65, 1.92, 30.92 ppm; 3.10 A): 1 out of 2 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 - 6.2-7.7 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 6 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 100 100 1.9-2.3 2.1=100 QD ARG 103 + HB3 ARG 103 OK 57 57 100 100 2.1-3.4 3.3=100 HB2 PHE 47 - QB ARG 46 far 0 85 0 - 4.5-5.6 HB2 PHE 50 - QB ARG 46 far 0 100 0 - 5.4-6.6 HD3 PRO 97 - HB3 ARG 103 far 0 47 0 - 7.1-8.8 HD2 ARG 108 - HB3 ARG 103 far 0 49 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 58 from c13no.peaks (4.43, 4.43, 60.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PHE 47 + HA PHE 47 OK 100 100 - 100 Peak 59 from c13no.peaks (3.27, 4.43, 60.22 ppm; 5.37 A): 2 out of 3 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 100 100 2.3-2.3 3.0=100 HB2 PHE 50 + HA PHE 47 OK 85 93 100 91 2.7-3.4 2013/2486=67, 2014/2379=61, 2026/6.9=32 QD ARG 46 - HA PHE 47 far 13 85 15 - 2.6-6.5 Violated in 0 structures by 0.00 A. Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 PHE 92 - HA PHE 47 far 0 90 0 - 9.4-10.3 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 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 1 out of 2 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 PHE 92 - HB2 PHE 47 far 0 90 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.9-3.0 3.0=100 HA PHE 47 - HB3 PHE 92 far 0 67 0 - 9.4-10.3 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 5 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 4 85 5 - 4.0-6.6 HB2 PHE 50 - HB3 PHE 47 far 0 93 0 - 5.4-6.0 HB2 PHE 50 - HB3 PHE 92 far 0 57 0 - 8.0-8.9 HB2 PHE 47 - HB3 PHE 92 far 0 67 0 - 9.5-10.4 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 1 assignment used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 100 100 2.3-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 HIS 51 - HA CYS 49 far 0 98 0 - 5.8-6.1 Violated in 0 structures by 0.00 A. Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 100 100 2.3-2.7 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 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 100 100 2.5-2.5 3.0=100 QD ARG 46 - HA PHE 50 far 0 100 0 - 5.8-9.3 QD ARG 103 - HA GLU 99 far 0 74 0 - 6.3-7.1 HB2 PHE 47 - HA PHE 50 far 0 93 0 - 6.8-7.6 HD3 PRO 97 - HA GLU 99 far 0 58 0 - 7.0-7.2 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 2 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HB2 CYS 69 - HA PHE 50 far 0 95 0 - 9.6-12.4 Violated in 0 structures by 0.00 A. Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.5-2.5 3.0=100 HA GLN 64 - HB2 PHE 50 far 0 81 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 80 from c13no.peaks (3.26, 3.26, 40.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 50 + HB2 PHE 50 OK 100 100 - 100 Peak 81 from c13no.peaks (2.61, 3.26, 40.84 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HB2 PHE 50 far 0 95 0 - 7.1-9.9 HD3 ARG 44 - HB2 PHE 50 far 0 99 0 - 9.3-12.5 Violated in 0 structures by 0.00 A. Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 100 100 3.0-3.0 3.0=100 HA GLN 64 - HB3 PHE 50 far 0 81 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PHE 47 - HB3 PHE 50 far 0 93 0 - 5.5-6.2 QD ARG 46 - HB3 PHE 50 far 0 100 0 - 6.1-10.0 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 2.2-2.3 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 2.2-2.3 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 2 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 100 100 2.3-2.3 2.5=100 HB2 ASP 120 - HA GLU 114 far 0 50 0 - 8.4-8.8 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 3 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 100 100 2.3-2.3 2.5=100 HD2 PRO 58 - QB TYR 52 far 0 97 0 - 7.0-7.4 HA ALA 63 - QB TYR 52 far 0 100 0 - 9.5-11.7 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 6 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 100 100 2.2-2.2 3.0=100 QB ARG 123 - HA GLU 53 far 0 100 0 - 6.8-9.5 QB ARG 123 - HA ALA 117 far 0 99 0 - 7.4-8.8 HB2 PRO 109 - HA ALA 117 far 0 85 0 - 7.8-8.0 HB3 PRO 126 - HA GLU 53 far 0 99 0 - 8.8-21.3 HB VAL 104 - HA ALA 117 far 0 96 0 - 9.1-9.6 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 3 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 100 100 3.1-3.2 3.3=100 HB2 LEU 118 - HA ALA 117 far 0 54 0 - 6.1-6.2 HB2 GLU 60 - HA GLU 53 far 0 71 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 1 out of 4 assignments used, quality = 0.99: * HA GLU 53 + QG GLU 53 OK 99 100 100 99 3.1-3.2 3.3=90, 3.0/2093=48, 718/4.4=30, 67/2089=27...(14) HA THR 56 - QG GLU 53 far 0 83 0 - 5.2-6.1 HA3 GLY 57 - QG GLU 53 far 0 71 0 - 6.8-7.2 HA GLU 60 - QG GLU 53 far 0 97 0 - 7.3-7.9 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 3 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 100 100 2.3-2.3 2.5=100 QB ARG 123 - QG GLU 53 far 0 100 0 - 8.2-10.2 HB2 LEU 65 - QG GLU 53 far 0 65 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 98 from c13no.peaks (2.15, 2.15, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 53 + QG GLU 53 OK 100 100 - 100 Peak 99 from c13no.peaks (3.83, 3.83, 59.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 54 + HA GLU 54 OK 100 100 - 100 Peak 100 from c13no.peaks (2.02, 3.83, 59.07 ppm; 3.08 A): 1 out of 4 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HB3 GLU 60 - HA GLU 54 far 0 95 0 - 7.0-8.6 HB3 PRO 97 - HA GLU 54 far 0 89 0 - 8.3-9.2 QB GLU 99 - HA GLU 54 far 0 63 0 - 8.9-10.5 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 4 assignments used, quality = 1.00: * QG GLU 54 + HA GLU 54 OK 100 100 100 100 2.5-3.3 2188=99, 2192/3.0=42, 231/2183=36, 2191/2184=17...(11) HB VAL 119 - HA GLU 54 far 0 99 0 - 5.6-7.8 HG2 PRO 58 - HA GLU 54 far 0 100 0 - 5.8-6.4 HG2 PRO 97 - HA GLU 54 far 0 83 0 - 6.7-8.6 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 5 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 100 100 2.2-2.3 2.5=100 HD3 PRO 58 - QB GLU 54 far 0 90 0 - 5.8-6.3 HD2 PRO 97 - QB GLU 54 far 0 95 0 - 6.0-6.8 HD2 PRO 126 - QB GLU 54 far 0 98 0 - 6.9-14.0 QA GLY 128 - QB GLU 54 far 0 99 0 - 7.9-16.7 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 4 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 100 100 2.0-2.1 2.1=100 HB VAL 119 - QB GLU 54 far 0 99 0 - 4.8-8.2 HG2 PRO 97 - QB GLU 54 far 0 83 0 - 5.4-7.4 HG2 PRO 58 - QB GLU 54 far 0 100 0 - 6.1-7.0 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 1 assignment used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 100 100 2.1-2.1 2.1=100 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 3 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 - 3.7-3.8 HA THR 56 - QB ALA 55 far 0 68 0 - 3.9-4.0 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 3 assignments used, quality = 1.00: * HB THR 56 + HA THR 56 OK 100 100 100 100 2.4-2.6 112=100, 2.1/704=45, 2119/3.0=28, ~1773=14...(10) HA ALA 55 - HA THR 56 far 0 97 0 - 4.6-4.6 HA ALA 61 - HA THR 56 far 0 68 0 - 6.7-8.4 Violated in 0 structures by 0.00 A. Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.24 A increased from 3.05 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HA THR 56 OK 100 100 100 100 3.1-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 1 out of 3 assignments used, quality = 0.97: * HA THR 56 + HB THR 56 OK 97 100 100 97 2.4-2.6 110=88, 704/2.1=41, 3.0/2119=26, ~1773=12...(10) HA ALA 55 - HB THR 56 far 0 68 0 - 5.5-5.6 HA GLU 53 - HB THR 56 far 0 83 0 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 113 from c13no.peaks (4.29, 4.29, 69.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB THR 56 + HB THR 56 OK 100 100 - 100 Peak 114 from c13no.peaks (1.28, 4.29, 69.72 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 100 100 2.1-2.1 2.1=100 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 2 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 GLU 60 - HA PRO 58 far 0 95 0 - 6.7-7.5 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 3 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 PRO 112 - HA PRO 58 far 0 76 0 - 8.2-9.1 HG3 PRO 97 - HA PRO 58 far 0 71 0 - 8.6-10.2 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 2 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 HG3 GLU 113 - HA PRO 58 far 0 60 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 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 2 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 112 - HB2 PRO 58 far 0 76 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 119 + HB2 PRO 58 OK 44 98 45 99 3.1-5.1 2.1/2131=52, ~2140=36, 2.1/2133=34, ~2139=32...(15) QG GLU 54 - HB2 PRO 58 far 0 100 0 - 6.8-8.8 HG3 GLU 114 - HB2 PRO 58 far 0 98 0 - 9.8-10.1 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 1 assignment used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 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 3 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 GLU 60 - HB3 PRO 58 far 0 95 0 - 8.9-9.6 HG2 GLN 101 - HB3 PRO 58 far 0 85 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 125 from c13no.peaks (2.07, 2.07, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 Peak 126 from c13no.peaks (2.26, 2.07, 33.13 ppm; 3.08 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 + HB3 PRO 58 OK 51 98 55 95 2.5-3.7 2.1/2140=40, 2.1/2139=33, ~2131=26, 3966/170=21...(14) QG GLU 54 - HB3 PRO 58 far 0 100 0 - 5.2-7.3 HG2 PRO 97 - HB3 PRO 58 far 0 76 0 - 8.6-9.4 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 7 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 HB2 GLU 60 - HA GLN 59 far 0 90 0 - 5.6-5.8 HB2 PRO 112 - HA GLN 59 far 0 96 0 - 6.8-7.6 HB3 PRO 38 - HA ARG 46 far 0 27 0 - 9.2-10.8 QB GLU 114 - HA GLN 59 far 0 100 0 - 9.2-9.7 QB GLU 67 - HA ARG 46 far 0 52 0 - 9.6-12.0 QB GLU 67 - HA GLN 59 far 0 96 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.93 A increased from 3.70 A): 1 out of 2 assignments used, quality = 1.00: * HG2 GLN 59 + HA GLN 59 OK 100 100 100 100 3.4-3.7 2204=97, 1.8/2203=87, 2223/2.9=58, 3.5/867=43...(13) HG3 GLN 64 - HA GLN 59 far 0 83 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 1 out of 5 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 100 100 2.3-2.4 2.5=100 QA GLY 127 - QB GLN 59 far 0 96 0 - 7.7-20.1 HA PRO 112 - QB GLN 59 far 0 73 0 - 9.3-10.1 QA GLY 121 - QB GLN 59 far 0 81 0 - 9.4-10.1 HA ALA 115 - QB GLN 59 far 0 85 0 - 10.0-10.7 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 2 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 100 100 2.1-2.2 2.5=100 HG3 GLN 64 - QB GLN 59 far 0 83 0 - 7.3-7.9 Violated in 0 structures by 0.00 A. Peak 133 from c13no.peaks (4.22, 4.22, 59.32 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 60 + HA GLU 60 OK 100 100 - 100 HA GLU 67 + HA GLU 67 OK 85 85 - 100 Peak 134 from c13no.peaks (2.12, 4.22, 59.32 ppm; 2.87 A): 2 out of 9 assignments used, quality = 1.00: * HB2 GLU 60 + HA GLU 60 OK 99 100 100 99 2.6-3.0 3.0=90, 2250/3.0=40, 138/2227=38, 891/3.6=31...(18) 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 - 3.8-3.9 QB GLN 71 - HA GLU 67 far 0 79 0 - 4.0-5.2 HB3 GLN 64 - HA GLU 60 far 0 92 0 - 6.9-7.3 HB3 GLN 64 - HA GLU 67 far 0 79 0 - 7.1-8.0 QG GLU 53 - HA GLU 60 far 0 65 0 - 7.3-7.9 QB GLU 67 - HA GLU 60 far 0 100 0 - 7.5-9.0 HB2 PRO 112 - HA GLU 60 far 0 63 0 - 9.9-10.6 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 3 assignments used, quality = 1.00: * HG2 GLU 60 + HA GLU 60 OK 100 100 100 100 2.6-3.0 2227=100, 138/3.0=64, 1.8/2226=55, 2245/3.0=38...(15) HB2 PRO 58 - HA GLU 60 far 0 95 0 - 7.5-7.7 HG2 GLU 81 - HA GLU 67 far 0 85 0 - 9.4-13.5 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 7 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.6-3.0 3.0=99 HA GLU 67 + QB GLU 67 OK 93 93 100 100 2.1-2.2 2.5=100 HA3 GLY 57 - HB2 GLU 60 far 0 92 0 - 3.4-4.2 HA GLU 60 - HB3 GLN 64 far 0 56 0 - 6.9-7.3 HA GLU 67 - HB3 GLN 64 far 0 51 0 - 7.1-8.0 HA GLU 60 - QB GLU 67 far 0 98 0 - 7.5-9.0 HA GLU 53 - HB2 GLU 60 far 0 97 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.92 A increased from 2.74 A): 1 out of 5 assignments used, quality = 0.99: * HG2 GLU 60 + HB2 GLU 60 OK 99 100 100 99 2.5-3.0 3.0=91, 2227/3.0=39, 298/1.8=28, 2231/2236=25...(17) HG2 GLU 60 - HB3 GLN 64 far 0 56 0 - 5.1-5.8 HB2 PRO 58 - HB2 GLU 60 far 0 95 0 - 6.7-7.1 HG2 GLU 60 - QB GLU 67 far 0 98 0 - 7.6-8.8 HG2 GLU 81 - QB GLU 67 far 0 93 0 - 9.4-13.6 Violated in 1 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 7 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 PRO 109 - HA ARG 108 far 0 72 0 - 5.5-5.6 HB3 ARG 103 - HA GLN 107 far 0 69 0 - 7.5-9.1 HB3 PRO 109 - HA GLN 107 far 0 94 0 - 8.3-8.6 HB3 ARG 103 - HA ARG 108 far 0 49 0 - 8.7-9.7 HG LEU 96 - HA ALA 61 far 0 85 0 - 9.0-10.8 HB3 PRO 112 - HA ALA 61 far 0 92 0 - 9.3-10.5 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 2 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 - 4.3-6.3 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 5 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 100 100 2.8-3.0 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 100 100 2.6-3.0 3.0=100 QB LEU 84 - HA LEU 62 far 0 100 0 - 6.7-8.1 HG LEU 89 - HA LEU 62 far 0 81 0 - 9.2-10.7 HG2 ARG 70 - HA LEU 62 far 0 99 0 - 9.7-13.5 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 4 assignments used, quality = 0.95: HB3 LEU 45 + HA LEU 45 OK 82 82 100 100 2.2-3.0 3.0=100 * HG LEU 62 + HA LEU 62 OK 70 100 70 100 3.1-3.7 2.1/147=63, 4.3=50, 884/3.0=44, 2.1/778=31...(17) QB ALA 115 - HA LEU 62 far 0 96 0 - 6.8-7.8 HB3 LEU 93 - HA LEU 62 far 0 73 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 100 100 2.5-3.9 4.0=100 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 4 assignments used, quality = 1.00: * QD2 LEU 62 + HA LEU 62 OK 100 100 100 100 1.8-2.2 779=79, 2313/3.0=50, 2361/2368=37, 2.1/778=34...(24) HB3 ARG 44 - HA LEU 45 far 0 79 0 - 4.9-5.6 QD1 LEU 73 - HA LEU 45 far 0 82 0 - 8.7-11.1 QD1 LEU 73 - HA LEU 62 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 2 out of 6 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.8-3.0 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 100 100 2.6-3.0 3.0=100 HA GLU 113 - HB2 LEU 62 far 0 89 0 - 4.4-5.2 HA ARG 66 - HB2 LEU 62 far 0 85 0 - 6.9-8.1 HA LEU 93 - HB2 LEU 62 far 0 60 0 - 7.7-11.1 HD3 PRO 112 - HB2 LEU 62 far 0 71 0 - 8.8-9.4 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 4 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 2.4-2.6 3.0=90, 884/883=28, 2291/2198=19, 145/3.0=17...(10) QB ALA 115 - HB2 LEU 62 far 0 96 0 - 5.7-7.8 HB3 LEU 93 - HB2 LEU 62 far 0 73 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 100 100 2.2-2.4 3.1=100 Violated in 0 structures by 0.00 A. Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 100 100 3.2-3.2 3.1=100 HB3 ARG 44 - HB2 LEU 45 far 0 98 0 - 4.4-6.0 QD1 LEU 73 - HB2 LEU 45 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 153 from c13no.peaks (4.10, 4.10, 55.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ALA 63 + HA ALA 63 OK 100 100 - 100 Peak 154 from c13no.peaks (1.55, 4.10, 55.75 ppm; 2.89 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 100 100 2.1-2.1 2.1=100 HG3 ARG 70 - HA ALA 63 far 0 81 0 - 8.8-10.6 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 7 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 far 10 55 18 - 2.8-3.1 HA GLN 64 - QB ALA 63 far 0 85 0 - 3.8-3.9 HD2 PRO 58 - QB ALA 117 far 0 59 0 - 7.5-7.9 HA TYR 52 - QB ALA 63 far 0 100 0 - 8.3-9.4 HD2 PRO 58 - QB ALA 63 far 0 97 0 - 8.4-9.4 HA GLU 85 - QB ALA 63 far 0 63 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 + QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-3.0 3.0=100 HG3 GLU 67 - HA GLN 64 far 0 60 0 - 3.9-5.1 QG GLU 54 - HA TYR 52 far 0 53 0 - 5.8-6.5 HB2 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-7.8 HG2 PRO 97 - HA TYR 52 far 0 71 0 - 7.2-9.3 HB VAL 119 - HA TYR 52 far 0 62 0 - 7.9-9.5 HG2 PRO 58 - HA TYR 52 far 0 48 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 64 + HA GLN 64 OK 100 100 100 100 2.8-2.9 1337=95, 907/2.9=57, 3.0/1340=52, ~2334=37...(16) HG2 GLN 64 - HA TYR 52 far 0 71 0 - 6.9-8.9 HG2 GLN 71 - HA GLN 64 far 0 83 0 - 7.7-8.6 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 4 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.9-3.0 3.0=100 HA ALA 63 - HB2 GLN 64 far 0 85 0 - 6.0-6.2 HA PHE 50 - HB2 GLN 64 far 0 81 0 - 6.2-6.8 HA TYR 52 - HB2 GLN 64 far 0 85 0 - 6.9-7.8 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 2 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.4-2.9 3.0=100 HG2 GLN 71 - HB2 GLN 64 far 0 83 0 - 8.8-10.5 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 2 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 QB ARG 46 - HA LEU 65 far 0 78 0 - 7.2-8.5 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 3 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 89 - HA LEU 65 far 0 90 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HA LEU 65 OK 100 100 100 100 2.6-3.4 2.1/793=81, 4.3=76, 935/3.0=50, ~936=34...(15) QD2 LEU 68 - HA LEU 65 far 0 98 0 - 4.4-5.3 QD2 LEU 87 - HA LEU 65 far 0 76 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.98 A increased from 3.74 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 100 100 3.5-3.9 3.7=100 QD1 LEU 87 - HA LEU 65 far 0 93 0 - 5.7-6.9 QD1 LEU 84 - HA LEU 65 far 0 93 0 - 7.0-7.8 QD2 LEU 89 - HA LEU 65 far 0 90 0 - 9.3-10.3 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HA LEU 65 OK 100 100 100 100 1.8-2.6 793=100, 2.1/166=60, 2408/3.0=47, 2404/2386=35...(16) HG2 ARG 44 - HA LEU 65 far 0 99 0 - 9.5-11.5 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 3 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB2 LEU 65 far 0 87 0 - 6.5-7.7 HA ALA 116 - HB2 LEU 65 far 0 99 0 - 9.7-11.3 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 4 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 - 7.7-9.1 HB3 LEU 86 - HB2 LEU 65 far 0 97 0 - 8.7-11.5 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 5 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 QD2 LEU 68 - HB2 LEU 65 far 0 98 0 - 6.4-7.7 QD2 LEU 87 - HB2 LEU 65 far 0 76 0 - 6.9-9.0 QG2 VAL 119 - HB2 LEU 65 far 0 99 0 - 9.5-11.5 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 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 87 - HB2 LEU 65 far 0 93 0 - 4.8-7.0 QD1 LEU 84 - HB2 LEU 65 far 0 93 0 - 6.7-7.8 QD2 LEU 89 - HB2 LEU 65 far 0 90 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 100 100 2.1-3.1 3.1=100 HG2 ARG 44 - HB2 LEU 65 far 0 99 0 - 9.8-13.8 Violated in 0 structures by 0.00 A. Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.4-3.0 3.0=100 HA LEU 89 - HB3 LEU 65 far 0 87 0 - 6.3-7.6 HA ALA 116 - HB3 LEU 65 far 0 99 0 - 9.8-11.8 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 4 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 LEU 65 far 0 78 0 - 8.7-10.9 HB2 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.3-12.1 HB3 GLU 113 - HB3 LEU 65 far 0 63 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 177 from c13no.peaks (1.35, 1.35, 44.11 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 65 + HB3 LEU 65 OK 100 100 - 100 Peak 178 from c13no.peaks (0.98, 1.35, 44.11 ppm; 4.09 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 QD2 LEU 68 - HB3 LEU 65 far 0 98 0 - 5.5-7.6 QD2 LEU 87 - HB3 LEU 65 far 0 76 0 - 6.8-8.6 Violated in 0 structures by 0.00 A. Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 QD1 LEU 87 - HB3 LEU 65 far 0 93 0 - 4.4-6.6 QD1 LEU 84 - HB3 LEU 65 far 0 93 0 - 6.1-7.6 QD2 LEU 89 - HB3 LEU 65 far 0 90 0 - 7.2-8.2 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 3 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 100 100 2.1-3.1 3.1=100 HG2 ARG 44 - HB3 LEU 65 far 0 99 0 - 9.6-12.4 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 5 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 LYS 80 - HA ARG 66 far 0 96 0 - 5.9-8.8 QB ARG 66 - HA GLU 113 far 0 58 0 - 6.8-8.1 HB3 PRO 109 - HA GLU 113 far 0 34 0 - 6.9-7.1 HG2 GLN 91 - HA ARG 66 far 0 76 0 - 7.9-9.7 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 6 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 100 100 3.3-3.3 3.3=100 QG ARG 66 - HA GLU 113 far 0 58 0 - 7.3-9.0 QB ALA 43 - HA ARG 66 far 0 87 0 - 7.9-8.7 QG ARG 74 - HA ARG 66 far 0 100 0 - 8.2-10.0 QG ARG 48 - HA ARG 66 far 0 65 0 - 10.0-12.8 Violated in 0 structures by 0.00 A. Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 5.50 A increased from 4.75 A): 1 out of 6 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 100 100 3.8-5.5 4.6=100 HA CYS 69 - HA ARG 66 far 11 65 18 - 5.4-6.1 HB2 PHE 92 - HA GLU 113 far 0 50 0 - 6.6-7.3 HD2 ARG 66 - HA GLU 113 far 0 58 0 - 7.3-9.9 HE2 LYS 80 - HA ARG 66 far 0 99 0 - 8.1-11.0 HB2 PHE 92 - HA ARG 66 far 0 95 0 - 8.9-9.9 Violated in 6 structures by 0.01 A. Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 1 out of 5 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 100 100 2.2-2.2 2.5=100 HA LEU 62 - QB ARG 66 far 0 85 0 - 4.3-5.0 HA LYS 80 - QB ARG 66 far 0 97 0 - 6.3-7.6 HA GLU 113 - QB ARG 66 far 0 100 0 - 6.8-8.1 HD3 PRO 112 - QB ARG 66 far 0 99 0 - 7.0-8.5 Violated in 0 structures by 0.00 A. Peak 186 from c13no.peaks (1.86, 1.86, 30.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 66 + QB ARG 66 OK 100 100 - 100 Peak 187 from c13no.peaks (1.59, 1.86, 30.54 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 QG ARG 74 - QB ARG 66 far 0 100 0 - 7.8-10.0 QB ALA 43 - QB ARG 66 far 0 87 0 - 8.4-9.2 QB ALA 95 - QB ARG 66 far 0 81 0 - 9.4-10.3 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 4 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 100 100 2.1-3.3 3.3=100 HE2 LYS 80 - QB ARG 66 far 0 99 0 - 6.1-9.3 HA CYS 69 - QB ARG 66 far 0 65 0 - 6.9-7.5 HB2 PHE 92 - QB ARG 66 far 0 95 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.73 A increased from 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG2 GLU 67 + HA GLU 67 OK 100 100 100 100 2.5-3.8 4.0=82, 1.8/191=71, 950/3.0=58, 2477/3.6=35...(11) HG3 GLU 60 + HA GLU 60 OK 70 70 100 100 3.7-3.9 1.8/2227=77, 4.2=71, ~138=41, 2239/3.0=36...(14) HB2 PRO 58 - HA GLU 60 far 0 72 0 - 7.5-7.7 HG2 GLU 67 - HA GLU 60 far 0 91 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.82 A increased from 3.60 A): 1 out of 5 assignments used, quality = 1.00: * HG3 GLU 67 + HA GLU 67 OK 100 100 100 100 2.7-3.8 4.0=89, 2468/3.0=49, 1.8/190=45, ~950=38...(9) HB2 GLN 64 - HA GLU 60 far 0 49 0 - 6.5-7.2 HB2 GLN 64 - HA GLU 67 far 0 60 0 - 7.5-8.2 HG2 PRO 58 - HA GLU 60 far 0 89 0 - 8.7-9.0 HG3 GLU 113 - HA GLU 60 far 0 47 0 - 8.7-10.4 Violated in 0 structures by 0.00 A. Peak 192 from c13no.peaks (4.07, 4.07, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 68 + HA LEU 68 OK 100 100 - 100 Peak 193 from c13no.peaks (2.16, 4.07, 58.02 ppm; 3.49 A): 2 out of 3 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 100 100 2.5-2.9 3.0=100 QB GLN 71 + HA LEU 68 OK 40 78 78 66 2.4-4.3 2.5/2488=40, 3.3/2516=36, 2506/196=10 HB3 GLN 64 - HA LEU 68 far 0 78 0 - 6.5-7.7 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 2 assignments used, quality = 0.97: * HG LEU 68 + HA LEU 68 OK 97 100 98 100 2.6-3.6 803=96, 2.1/196=80, 2.1/195=66, 2528/3.0=40...(13) QG PRO 38 - HA LEU 68 far 0 99 0 - 6.8-12.2 Violated in 0 structures by 0.00 A. Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.89 A increased from 3.66 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HA LEU 68 OK 100 100 100 100 3.1-3.9 3.9=96, 2.1/196=85, 2.1/194=73, 971/3.0=61...(13) 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 3 assignments used, quality = 0.99: * QD2 LEU 68 + HA LEU 68 OK 99 100 100 99 1.7-2.3 809=66, 2.1/194=52, 2.1/195=49, 2534/3.0=38...(17) HG LEU 65 - HA LEU 68 far 0 98 0 - 7.3-8.6 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 3 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.5-2.9 3.0=100 HA ALA 43 - HB2 LEU 68 poor 19 83 25 92 4.0-7.1 1582/3.1=56, ~2504=49, ~1633=45, ~1528=31 HA ALA 42 - HB2 LEU 68 far 0 99 0 - 8.3-11.6 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 2 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 QG PRO 38 - HB2 LEU 68 far 0 99 0 - 8.2-14.2 Violated in 0 structures by 0.00 A. Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.9-2.5 3.1=100 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 3 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 HG LEU 65 - HB2 LEU 68 far 0 98 0 - 4.6-6.9 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 4 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 ARG 44 - HA CYS 69 far 0 99 0 - 5.5-7.7 HB3 PHE 50 - HA CYS 69 far 0 95 0 - 8.8-9.7 HG2 MET 83 - HA CYS 69 far 0 99 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 1 out of 2 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 PRO 112 - HA CYS 69 far 0 63 0 - 9.4-10.7 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 3 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HB2 CYS 69 far 0 65 0 - 6.4-10.5 HB2 PHE 92 - HB2 CYS 69 far 0 93 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 206 from c13no.peaks (2.60, 2.60, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 69 + HB2 CYS 69 OK 100 100 - 100 Peak 207 from c13no.peaks (2.51, 2.60, 26.90 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 112 - HB2 CYS 69 far 0 63 0 - 7.1-8.4 HG3 GLN 64 - HB2 CYS 69 far 0 68 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 1 out of 3 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.3-3.0 3.0=100 HD2 ARG 66 - HB3 CYS 69 far 0 65 0 - 8.0-10.3 HB2 PHE 92 - HB3 CYS 69 far 0 93 0 - 9.3-11.1 Violated in 0 structures by 0.00 A. Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 1 out of 4 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 - 6.6-9.9 HG2 MET 83 - HB3 CYS 69 far 0 99 0 - 7.6-9.9 HB3 PHE 50 - HB3 CYS 69 far 0 95 0 - 7.8-10.6 Violated in 0 structures by 0.00 A. Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 1 out of 4 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 QG PRO 75 - HA ARG 70 far 0 99 0 - 3.6-4.7 QB GLU 76 - HA ARG 70 far 0 96 0 - 6.8-8.4 QB GLN 82 - HA ARG 70 far 0 83 0 - 8.6-9.6 Violated in 0 structures by 0.00 A. Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 1 out of 5 assignments used, quality = 0.95: * HG3 ARG 70 + HA ARG 70 OK 95 100 95 100 3.5-4.2 3.8=91, 1.8/1195=73, 3.0/214=47, 2572/2996=41...(13) ?HB3 LEU 73 - HA ARG 70 far 1 59 3 - 3.6-5.9 HB3 LEU 68 - HA ARG 70 far 0 95 0 - 7.3-7.9 HB3 ARG 78 - HA ARG 70 far 0 100 0 - 8.4-9.4 HB2 ARG 44 - HA ARG 70 far 0 68 0 - 8.6-10.6 Violated in 1 structures by 0.03 A. Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 4.18 A increased from 3.72 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 70 + HA ARG 70 OK 100 100 100 100 3.2-4.2 3.0/213=70, 3.0/1195=69, 2578=56, 2599/2.9=51...(14) HA LEU 73 - HA ARG 70 far 0 99 0 - 5.1-6.0 Violated in 1 structures by 0.00 A. Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 100 100 2.1-2.4 2.5=100 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 6 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 68 - QB ARG 70 far 0 95 0 - 6.0-6.9 QB ALA 63 - QB ARG 70 far 0 81 0 - 7.7-8.4 HB3 ARG 78 - QB ARG 70 far 0 100 0 - 8.3-10.0 HB2 ARG 44 - QB ARG 70 far 0 68 0 - 8.9-10.9 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 6 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 QB GLU 85 - HA GLN 82 far 0 45 0 - 3.8-4.2 HG3 MET 83 - HA GLN 82 far 0 56 0 - 5.5-7.1 QB GLU 67 - HA GLN 71 far 0 85 0 - 5.5-7.3 HB2 LEU 68 - HA GLN 71 far 0 78 0 - 7.4-8.7 QG GLU 90 - HA GLN 82 far 0 59 0 - 9.5-12.9 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 2 assignments used, quality = 1.00: * HG2 GLN 71 + HA GLN 71 OK 100 100 100 100 2.9-3.9 3.9=100 HA ARG 44 - HA GLN 71 far 0 65 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 1 out of 6 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.5 2.5=100 HD2 PRO 75 - QB GLN 71 far 0 81 0 - 6.3-7.5 HA ARG 46 - QB GLN 71 far 0 100 0 - 8.7-11.2 HA PHE 92 - HB3 GLN 64 far 0 80 0 - 9.0-10.3 HA ARG 46 - HB3 GLN 64 far 0 90 0 - 9.8-11.3 HA GLN 59 - HB3 GLN 64 far 0 63 0 - 9.9-10.4 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 4 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 HG2 GLN 64 + HB3 GLN 64 OK 70 70 100 100 2.7-2.8 3.0=100 HA ARG 44 - QB GLN 71 far 0 65 0 - 6.1-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 91 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 225 from c13no.peaks (4.89, 4.89, 58.02 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HA TRP 72 OK 100 100 - 100 Peak 226 from c13no.peaks (3.32, 4.89, 58.02 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 QB PRO 40 + HA TRP 72 OK 31 65 100 47 2.0-2.9 220/50=27, 251/6.4=12, ~10=11, 695/693=7 HA ARG 44 - HA TRP 72 far 0 57 0 - 4.9-6.3 HB2 ASP 37 - HA TRP 72 far 0 60 0 - 6.9-10.6 Violated in 0 structures by 0.00 A. Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 229 from c13no.peaks (3.32, 3.32, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB2 TRP 72 OK 100 100 - 100 Peak 230 from c13no.peaks (2.76, 3.32, 28.49 ppm; 3.82 A): 2 out of 4 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 HA ARG 44 + HB2 TRP 72 OK 42 57 100 73 3.1-3.9 4.5/2635=31, ~2643=25, ~703=20, 1842/3.8=16...(8) QB PRO 40 - HB2 TRP 72 far 0 65 0 - 4.2-4.8 HB2 ASP 37 - HB2 TRP 72 far 0 60 0 - 8.9-12.8 Violated in 0 structures by 0.00 A. Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 100 100 2.2-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 1 out of 1 assignment used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 233 from c13no.peaks (2.76, 2.76, 28.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 TRP 72 + HB3 TRP 72 OK 100 100 - 100 Peak 234 from c13no.peaks (3.23, 3.23, 57.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 73 + HA LEU 73 OK 100 100 - 100 Peak 235 from c13no.peaks (1.26, 3.23, 57.48 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 ?HB3 LEU 73 + HA LEU 73 OK 89 92 100 97 2.2-2.7 239=46, 752/3.0=43, 1920/4.0=38, 998/3.6=35...(8) 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 3 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 100 100 100 100 2.1-3.7 4.3=93, 2.1/1922=75, 3.0/2650=65, 1936/3.0=62...(36) ?HB3 LEU 73 + HA LEU 73 OK 81 98 100 82 2.2-2.7 754/3.0=45, 1931/4.0=30, 241/3.0=26, 1003/3.6=24...(7) QD1 LEU 45 - HA LEU 73 far 0 63 0 - 8.9-11.9 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 3 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 100 100 3.3-3.9 4.0=100 ?HB3 LEU 73 + HA LEU 73 OK 21 39 100 53 2.2-2.7 755/3.0=15, 1777/4.0=13, 1002/3.6=13, 1915/4.3=11...(7) HB3 ARG 44 - HA LEU 73 far 0 93 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 4.31 A increased from 3.45 A): 1 out of 1 assignment used, quality = 0.99: * QD2 LEU 73 + HA LEU 73 OK 99 99 100 100 2.3-4.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 2 out of 4 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.2-3.0 3.0=100 HA LEU 73 +?HB3 LEU 73 OK 89 92 100 98 2.2-2.7 235=47, 3.0/752=44, 4.0/1920=40, 3.6/998=38...(8) HD2 ARG 70 - HB2 LEU 73 far 0 99 0 - 5.5-9.5 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 3 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 HG LEU 73 +?HB3 LEU 73 OK 87 92 100 95 2.7-3.0 1910=44, 2.1/1920=44, 2.1/243=40, 1936/752=33...(8) ?HB3 LEU 73 + HB2 LEU 73 OK 79 98 100 81 1.8-1.8 754/3.8=38, 236/3.0=36, 1931/3.1=33, 1003/4.6=18...(6) 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 5 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 QD1 LEU 73 +?HB3 LEU 73 OK 89 92 100 97 2.2-3.1 1920=46, 2.1/1910=41, 2.1/243=41, 1928/752=38...(9) ?HB3 LEU 73 + HB2 LEU 73 OK 21 39 100 52 1.8-1.8 237/3.0=14, 1777/3.1=14, 755/3.8=13, 1915/3.0=12...(7) HB3 ARG 44 - HB2 LEU 73 far 0 93 0 - 5.4-8.9 Violated in 0 structures by 0.00 A. Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.0-3.2 3.1=100 QD2 LEU 73 +?HB3 LEU 73 OK 86 89 100 96 1.9-2.6 2.1/1920=46, 2.1/1910=43, 106/752=40, 4.0/235=36...(8) 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 1 assignment used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 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 5 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 QB GLU 76 - HA PRO 75 far 0 100 0 - 4.5-5.1 QB ARG 70 - HA PRO 75 far 0 99 0 - 5.6-7.1 QB GLN 82 - HA PRO 75 far 0 96 0 - 5.7-6.5 HB2 GLU 81 - HA PRO 75 far 0 65 0 - 9.6-10.6 Violated in 0 structures by 0.00 A. Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 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 5 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 75 far 0 99 0 - 4.1-5.7 QB GLN 82 - QB PRO 75 far 0 96 0 - 4.6-5.7 QB GLU 76 - QB PRO 75 far 0 100 0 - 5.1-5.4 HB2 GLU 81 - QB PRO 75 far 0 65 0 - 7.0-7.8 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 4 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 QG PRO 75 - HA GLU 76 far 0 100 0 - 4.5-4.7 QB ARG 70 - HA GLU 76 far 0 96 0 - 7.2-9.3 QB GLN 82 - HA GLU 76 far 0 99 0 - 9.0-9.9 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 1 assignment used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.2 2.5=100 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 2 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 100 100 2.5-2.7 3.0=100 HB2 MET 83 - HA VAL 77 far 0 60 0 - 7.9-10.1 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 3 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 100 100 100 100 2.1-2.3 672=100, 2763/3.0=37, ~1737=20, ~1016=19...(11) QG2 VAL 77 + HA VAL 77 OK 88 89 100 100 3.1-3.2 3.2=84, 2.1/672=63, 1737/3.0=41, 1027/3.6=34...(20) 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 3 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 100 100 100 100 3.1-3.2 3.2=84, 2.1/672=63, 1737/3.0=47, 1027/3.6=35...(20) QG1 VAL 77 + HA VAL 77 OK 86 89 100 98 2.1-2.3 672=89, 2763/3.0=33, ~1737=20, ~1016=19...(11) Violated in 0 structures by 0.00 A. Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 100 100 2.5-2.7 3.0=100 HA SER 79 - HB VAL 77 far 0 83 0 - 8.1-8.7 HB2 SER 79 - HB VAL 77 far 0 83 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 267 from c13no.peaks (2.19, 2.19, 34.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 77 + HB VAL 77 OK 100 100 - 100 Peak 268 from c13no.peaks (0.90, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 95 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 2 out of 4 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 77 far 0 100 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 270 from c13no.peaks (4.63, 4.63, 56.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HA ARG 78 OK 100 100 - 100 Peak 271 from c13no.peaks (1.70, 4.63, 56.61 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.99: * HG2 ARG 78 + HA ARG 78 OK 99 100 100 99 2.7-3.2 4.2=62, 1.8/1209=58, 2829/3.0=41, 3.0/273=35...(13) QE MET 83 - HA ARG 78 far 0 100 0 - 4.0-5.5 QD LYS 80 - HA ARG 78 far 0 65 0 - 7.2-8.9 HB3 ARG 74 - HA ARG 78 far 0 60 0 - 9.3-11.1 QB LEU 84 - HA ARG 78 far 0 95 0 - 9.5-10.1 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 2 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 100 100 100 100 4.6-4.8 4.9=94, 3.0/272=87, 3.0/1209=78, 1020/3.0=71...(11) HE2 LYS 80 - HA ARG 78 far 0 87 0 - 7.1-9.7 Violated in 0 structures by 0.00 A. Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 100 100 4.2-4.7 4.9=100 Violated in 0 structures by 0.00 A. Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.5 3.0=100 Violated in 0 structures by 0.00 A. Peak 276 from c13no.peaks (1.70, 1.70, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 Peak 277 from c13no.peaks (1.77, 1.70, 32.61 ppm; 3.95 A): 2 out of 8 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 QE MET 83 + HB2 ARG 78 OK 35 100 35 99 3.3-4.9 1645/1.8=88, 1642/3.5=49, 3.3/2780=37, ~2946=33...(12) QD LYS 80 - HB2 ARG 78 far 0 65 0 - 7.2-9.1 HB2 LEU 86 - HB2 ARG 78 far 0 100 0 - 8.1-10.2 QB LEU 84 - HB2 ARG 78 far 0 95 0 - 8.2-8.9 HG2 ARG 70 - HB2 ARG 78 far 0 73 0 - 9.7-13.1 HB3 ARG 74 - HB2 ARG 78 far 0 60 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.8-3.3 3.5=100 HE2 LYS 80 - HB2 ARG 78 far 0 87 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-2.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 280 from c13no.peaks (4.45, 4.45, 56.67 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA SER 79 + HA SER 79 OK 100 100 - 100 Peak 281 from c13no.peaks (3.79, 3.79, 61.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LYS 80 + HA LYS 80 OK 100 100 - 100 Peak 282 from c13no.peaks (1.87, 3.79, 61.68 ppm; 3.66 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 QB ARG 66 - HA LYS 80 far 0 96 0 - 6.3-7.6 Violated in 0 structures by 0.00 A. Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 99 100 100 99 2.8-3.6 3.9=87, 2.5/741=51, 3.9/285=34, 2863/731=30...(8) Violated in 0 structures by 0.00 A. Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 4.39 A increased from 3.70 A): 2 out of 6 assignments used, quality = 1.00: * QD LYS 80 + HA LYS 80 OK 100 100 100 100 3.8-4.3 4.4=100 QB LEU 84 + HA LYS 80 OK 92 93 100 99 3.7-4.3 2.3/2861=71, 3.3/2904=47, 3014/2903=36, ~2860=36...(12) HG2 ARG 70 - HA LYS 80 far 2 100 3 - 4.1-7.2 HB2 LEU 86 - HA LYS 80 far 0 76 0 - 7.4-10.3 HG2 ARG 78 - HA LYS 80 far 0 65 0 - 7.7-8.6 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 3 assignments used, quality = 1.00: * HE2 LYS 80 + HA LYS 80 OK 100 100 100 100 3.4-4.9 727=100, 2.5/741=78, 2868/3.0=69, 2871/3.0=69...(17) HD2 ARG 78 - HA LYS 80 far 0 87 0 - 7.0-7.7 HD2 ARG 66 - HA LYS 80 far 0 99 0 - 8.1-11.7 Violated in 4 structures by 0.02 A. Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.7 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.9-8.8 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 2 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 1 out of 6 assignments used, quality = 0.92: * QD LYS 80 + HB2 LYS 80 OK 92 100 93 100 2.0-3.5 3.3=90, 2.5/2868=32, 741/3.0=32, 2.5/2864=28...(16) HG2 ARG 70 - HB2 LYS 80 far 0 100 0 - 3.5-6.3 QB LEU 84 - HB2 LYS 80 far 0 93 0 - 3.9-5.6 HB2 LEU 86 - HB2 LYS 80 far 0 76 0 - 8.9-12.4 HG2 ARG 78 - HB2 LYS 80 far 0 65 0 - 9.2-10.8 Violated in 2 structures by 0.04 A. Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 1 out of 3 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 100 100 1.8-4.3 4.8=100 HD2 ARG 66 - HB2 LYS 80 far 0 99 0 - 6.3-10.6 HD2 ARG 78 - HB2 LYS 80 far 0 87 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 291 from c13no.peaks (3.83, 3.83, 61.06 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 81 + HA GLU 81 OK 100 100 - 100 Peak 292 from c13no.peaks (2.01, 3.83, 61.06 ppm; 3.29 A): 1 out of 4 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 81 far 0 92 0 - 5.1-5.4 QG PRO 75 - HA GLU 81 far 0 65 0 - 5.9-7.2 HB2 GLU 113 - HA GLU 81 far 0 100 0 - 7.2-8.6 Violated in 0 structures by 0.00 A. Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 GLU 113 - HA GLU 81 far 0 81 0 - 8.6-9.9 HB2 LEU 65 - HA GLU 81 far 0 99 0 - 9.1-10.4 Violated in 0 structures by 0.00 A. Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.97 A increased from 3.73 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 81 + HA GLU 81 OK 100 100 100 100 2.6-3.8 4.0=98, 1.8/1375=88, 1052/3.0=64, ~1051=41...(14) HG2 GLU 85 - HA GLU 81 far 0 65 0 - 4.4-4.9 QG GLN 82 - HA GLU 81 far 0 63 0 - 5.1-6.6 HG2 GLU 114 - HA GLU 81 far 0 65 0 - 9.8-12.1 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 8 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 58 - HB3 GLU 60 far 0 81 0 - 5.5-6.6 HD3 PRO 112 - HB2 GLU 113 far 0 37 0 - 5.5-5.8 HD3 PRO 112 - HB2 GLU 81 far 0 65 0 - 6.5-8.3 HA GLU 54 - HB3 GLU 60 far 0 97 0 - 7.0-8.6 HA GLU 81 - HB2 GLU 113 far 0 67 0 - 7.2-8.6 HA3 GLY 110 - HB2 GLU 113 far 0 57 0 - 8.8-9.2 QA GLY 128 - HB3 GLU 60 far 0 96 0 - 9.8-26.5 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 8 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 100 100 1.8-1.8 1.8=100 HB3 GLU 81 - HB2 GLU 113 far 0 67 0 - 7.1-9.4 HB3 GLU 113 - HB2 GLU 81 far 0 81 0 - 7.6-9.1 HB2 LEU 65 - HB2 GLU 113 far 0 64 0 - 8.6-11.2 HG LEU 118 - HB2 GLU 113 far 0 66 0 - 9.0-9.4 HB2 LEU 65 - HB3 GLU 60 far 0 95 0 - 9.6-12.2 HB2 LEU 93 - HB2 GLU 113 far 0 63 0 - 10.0-12.6 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 10 assignments used, quality = 1.00: * HG2 GLU 81 + HB2 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=99, 2906/3.0=34, 1052/2921=29, ~1375=22...(8) HG2 GLU 60 + HB3 GLU 60 OK 92 92 100 100 2.6-3.0 3.0=99, 138/1.8=65, 2227/3.0=40, 2231/1767=24...(15) QG GLN 82 - HB2 GLU 81 far 0 63 0 - 4.6-7.0 HG2 GLU 114 - HB2 GLU 113 far 0 37 0 - 4.8-5.3 HG2 GLU 85 - HB2 GLU 81 far 0 65 0 - 5.0-6.2 HG2 GLU 81 - HB2 GLU 113 far 0 67 0 - 6.5-9.7 HB2 PRO 58 - HB3 GLU 60 far 0 68 0 - 7.2-8.1 HG2 GLU 85 - HB2 GLU 113 far 0 37 0 - 8.3-9.7 HB2 PRO 58 - HB2 GLU 113 far 0 42 0 - 8.6-9.1 HG2 GLU 114 - HB2 GLU 81 far 0 65 0 - 8.8-10.7 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 6 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.6-3.0 3.0=100 HD2 PRO 40 - HB2 ARG 74 far 0 79 0 - 6.8-9.3 HD3 PRO 112 - HB3 GLU 113 far 0 25 0 - 7.0-7.3 HD3 PRO 112 - HB3 GLU 81 far 0 65 0 - 7.4-9.1 HA GLU 81 - HB3 GLU 113 far 0 47 0 - 8.6-9.9 HA3 GLY 110 - HB3 GLU 113 far 0 40 0 - 9.8-10.4 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 10 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 0 59 0 - 3.0-4.6 QB GLN 82 - HB3 GLU 81 far 0 92 0 - 4.1-4.9 QG PRO 75 - HB2 ARG 74 far 0 50 0 - 4.6-6.0 QG PRO 75 - HB3 GLU 81 far 0 65 0 - 7.0-8.3 HB2 GLU 113 - HB3 GLU 81 far 0 100 0 - 7.1-9.4 HB2 GLU 81 - HB3 GLU 113 far 0 47 0 - 7.6-9.1 HB2 PRO 109 - HB3 GLU 113 far 0 30 0 - 7.7-8.3 HG LEU 93 - HB3 GLU 113 far 0 37 0 - 9.5-12.9 Violated in 0 structures by 0.00 A. Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 81 + HB3 GLU 81 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 69 69 - 100 HB3 GLU 113 + HB3 GLU 113 OK 32 32 - 100 Peak 302 from c13no.peaks (2.42, 1.94, 29.28 ppm; 3.12 A): 1 out of 8 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.2-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 5 63 8 - 3.4-6.2 HG2 GLU 76 - HB2 ARG 74 far 0 43 0 - 3.9-6.3 HG2 GLU 85 - HB3 GLU 81 far 0 65 0 - 5.0-6.1 HG2 GLU 114 - HB3 GLU 113 far 0 25 0 - 5.2-5.9 HG2 GLU 81 - HB3 GLU 113 far 0 47 0 - 7.5-10.8 HB2 PRO 58 - HB3 GLU 113 far 0 28 0 - 7.7-8.3 HG2 GLU 114 - HB3 GLU 81 far 0 65 0 - 9.7-11.9 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 12 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100 HG LEU 93 - HA LEU 89 far 2 82 3 - 3.7-7.0 QB ARG 70 - HA GLN 71 far 1 43 3 - 3.7-4.7 HB2 GLU 81 - HA GLN 82 far 0 92 0 - 4.6-5.7 QG PRO 75 - HA GLN 71 far 0 53 0 - 6.2-7.5 HB2 GLU 113 - HA LEU 89 far 0 66 0 - 7.4-8.0 QB GLU 76 - HA GLN 71 far 0 56 0 - 7.7-9.0 QG PRO 75 - HA GLN 82 far 0 96 0 - 8.0-9.4 HB2 PRO 109 - HA LEU 89 far 0 79 0 - 8.3-8.8 QB ARG 70 - HA GLN 82 far 0 83 0 - 9.2-10.7 HB2 GLU 113 - HA GLN 82 far 0 87 0 - 9.4-11.2 HB2 GLU 81 - HA LEU 89 far 0 71 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 2 out of 6 assignments used, quality = 0.94: * QG GLN 82 + HA GLN 82 OK 91 100 100 91 2.2-3.1 3.3=87, 1056/2.9=30, ~1354=5 HG3 GLN 71 + HA GLN 71 OK 35 59 68 90 2.2-3.7 3.9=53, 272/3.0=39, ~271=26, ~2624=25...(6) HG2 GLU 81 - HA GLN 82 far 0 63 0 - 4.0-6.7 QB GLU 90 - HA LEU 89 far 0 49 0 - 5.2-5.5 HG2 GLU 113 - HA LEU 89 far 0 62 0 - 7.2-8.6 HG2 GLU 113 - HA GLN 82 far 0 83 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 1 out of 1 assignment used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 100 100 2.3-2.5 2.5=100 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 2 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 100 100 2.0-2.0 2.1=100 HG2 GLU 81 - QB GLN 82 far 2 63 3 - 3.5-7.1 Violated in 0 structures by 0.00 A. Peak 309 from c13no.peaks (3.66, 3.66, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA MET 83 + HA MET 83 OK 100 100 - 100 Peak 310 from c13no.peaks (2.22, 3.66, 60.59 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 100 100 2.7-3.0 3.0=100 HG3 GLU 81 - HA MET 83 far 0 100 0 - 8.1-8.9 HB VAL 77 - HA MET 83 far 0 60 0 - 8.5-10.4 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 2 assignments used, quality = 1.00: * HG2 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.9 4.1=85, 1.8/2971=82, 1068/2.9=63, 3.3/1640=48...(12) HB2 CYS 69 - HA MET 83 far 0 99 0 - 7.0-8.6 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 1 assignment used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 100 100 2.7-3.0 3.0=100 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 2 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HB2 MET 83 far 0 99 0 - 5.3-8.2 Violated in 0 structures by 0.00 A. Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 1 out of 7 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 100 100 2.3-2.5 2.5=100 HB2 LEU 86 - HA LEU 84 far 0 98 0 - 4.2-6.2 QE MET 83 - HA LEU 84 far 0 87 0 - 4.3-5.4 HG2 ARG 70 - HA LEU 84 far 0 97 0 - 6.3-7.6 QD LYS 80 - HA LEU 84 far 0 93 0 - 7.8-8.6 HG LEU 89 - HA LEU 84 far 0 73 0 - 9.1-10.3 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): 1 out of 6 assignments used, quality = 1.00: * HG LEU 84 + HA LEU 84 OK 100 100 100 100 2.4-3.7 3.7=100 HG LEU 87 - HA LEU 84 far 0 97 0 - 4.4-4.8 HG LEU 86 - HA LEU 84 far 0 95 0 - 5.0-7.5 HG3 PRO 112 - HA LEU 84 far 0 100 0 - 7.0-7.9 HG2 GLN 91 - HA LEU 84 far 0 85 0 - 8.8-10.3 HB3 ARG 74 - HA LEU 84 far 0 81 0 - 9.0-10.4 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 5 assignments used, quality = 1.00: QD1 LEU 87 + HA LEU 84 OK 99 100 100 99 2.0-2.2 3123=76, 2.1/3124=30, 3115/2940=29, 2.1/3128=26...(16) * QD1 LEU 84 + HA LEU 84 OK 98 100 100 98 1.8-2.4 816=63, 1080/3.0=45, 2997/2940=29, ~321=28...(16) QD1 LEU 65 - HA LEU 84 far 0 93 0 - 7.3-8.1 QD2 LEU 89 - HA LEU 84 far 0 100 0 - 8.3-9.0 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 3 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 100 100 2.3-2.5 2.5=100 HA LYS 80 - QB LEU 84 far 0 65 0 - 3.7-4.3 HA LEU 62 - QB LEU 84 far 0 87 0 - 6.7-8.1 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 6 assignments used, quality = 0.96: * HG LEU 84 + QB LEU 84 OK 96 100 100 96 2.1-2.4 2.5=88, 3022/1079=20, 2993/2939=12, 3021/4.0=10...(10) HG3 PRO 112 - QB LEU 84 far 0 100 0 - 4.8-5.7 HG LEU 86 - QB LEU 84 far 0 95 0 - 5.5-8.0 HG LEU 87 - QB LEU 84 far 0 97 0 - 6.1-6.5 HG2 GLN 91 - QB LEU 84 far 0 85 0 - 8.4-9.8 HB3 ARG 74 - QB LEU 84 far 0 81 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.6 2.3=100 QD1 LEU 87 - QB LEU 84 far 0 100 0 - 3.5-3.7 QD1 LEU 65 - QB LEU 84 far 0 93 0 - 6.3-6.8 QD2 LEU 89 - QB LEU 84 far 0 100 0 - 7.0-7.7 Violated in 0 structures by 0.00 A. Peak 323 from c13no.peaks (4.07, 4.07, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLU 85 + HA GLU 85 OK 100 100 - 100 Peak 324 from c13no.peaks (2.12, 4.07, 59.70 ppm; 3.33 A): 1 out of 6 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HB2 PRO 112 - HA GLU 85 far 0 71 0 - 4.3-5.1 QG GLU 90 - HA GLU 85 far 0 89 0 - 6.4-9.0 HG3 MET 83 - HA GLU 85 far 0 65 0 - 7.8-9.0 QB GLU 114 - HA GLU 85 far 0 98 0 - 8.2-9.2 HG2 PRO 109 - HA GLU 85 far 0 89 0 - 9.1-10.9 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): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 85 + HA GLU 85 OK 100 100 100 100 3.6-3.7 3.7=99, 3037/3.0=53, ~1085=38, ~3040=35...(7) HB2 LEU 89 - HA GLU 85 far 2 99 3 - 3.9-4.9 HG3 GLU 114 - HA GLU 85 far 0 97 0 - 8.2-9.7 Violated in 3 structures by 0.00 A. Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.90 A increased from 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLU 85 + HA GLU 85 OK 100 100 100 100 3.7-3.9 3.7=100 HG2 GLU 81 - HA GLU 85 far 0 65 0 - 6.5-8.9 HG2 GLU 114 - HA GLU 85 far 0 100 0 - 8.5-9.8 Violated in 2 structures by 0.01 A. Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 100 100 2.2-2.2 2.5=100 HA GLU 114 - QB GLU 85 far 0 93 0 - 8.7-9.3 HA ALA 63 - QB GLU 85 far 0 63 0 - 9.4-11.1 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 3 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 0 65 0 - 5.1-7.0 HG2 GLU 114 - QB GLU 85 far 0 100 0 - 6.7-7.8 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 7 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 100 100 2.4-3.0 2.9=100 HG3 ARG 103 + HA ARG 103 OK 48 49 100 98 2.3-3.4 3544=63, 2.5/3552=42, 1.8/3545=34, ~448=29...(14) QB LEU 84 - HA LEU 86 far 0 98 0 - 6.5-6.7 QE MET 83 - HA LEU 86 far 0 98 0 - 7.9-8.4 HG3 PRO 109 - HA ARG 103 far 0 57 0 - 9.2-11.2 HB2 ARG 108 - HA ARG 103 far 0 69 0 - 9.3-10.9 Violated in 0 structures by 0.00 A. Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 1 out of 7 assignments used, quality = 0.99: * HG LEU 86 + HA LEU 86 OK 99 100 100 99 2.7-3.2 2.1/827=74, 3.6=72, 3075/3.0=34, ~3055=26...(9) HG2 ARG 103 - HA ARG 103 far 1 38 3 - 3.6-3.9 HG LEU 87 - HA LEU 86 far 0 100 0 - 6.6-6.7 HB ILE 100 - HA ARG 103 far 0 65 0 - 7.4-7.7 HG3 PRO 112 - HA LEU 86 far 0 90 0 - 7.8-8.7 HG LEU 84 - HA LEU 86 far 0 95 0 - 8.6-9.5 HG2 ARG 123 - HA ARG 103 far 0 57 0 - 9.7-13.1 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 2 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 100 100 3.8-3.9 3.6=100 Violated in 0 structures by 0.00 A. Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 1 out of 10 assignments used, quality = 1.00: * QD2 LEU 86 + HA LEU 86 OK 100 100 100 100 1.9-2.2 827=100, 2.1/337=58, 3077/3.0=41, 1105/3.6=25...(10) QD1 LEU 122 - HA ARG 103 far 0 49 0 - 4.1-4.7 QQG VAL 104 - HA ARG 103 far 0 54 0 - 4.4-4.7 QD2 LEU 122 - HA ARG 103 far 0 47 0 - 4.5-5.3 QG2 ILE 100 - HA ARG 103 far 0 64 0 - 5.4-5.8 QD1 ILE 100 - HA ARG 103 far 0 64 0 - 6.5-7.1 QG1 VAL 88 - HA LEU 86 far 0 89 0 - 6.8-7.1 QD2 LEU 118 - HA ARG 103 far 0 42 0 - 7.8-8.4 QG2 VAL 77 - HA LEU 86 far 0 100 0 - 9.7-11.6 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 1 assignment used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.4-3.0 2.9=100 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; 3.11 A increased from 2.76 A): 1 out of 5 assignments used, quality = 1.00: * HG LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.3-3.0 2.9=100 HG LEU 87 - HB2 LEU 86 far 0 100 0 - 4.6-5.5 HG LEU 84 - HB2 LEU 86 far 0 95 0 - 6.7-9.7 HG3 PRO 112 - HB2 LEU 86 far 0 90 0 - 8.9-10.4 QB ARG 48 - HB2 LEU 86 far 0 76 0 - 9.9-11.5 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 2 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.0-2.7 3.1=100 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 5 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 100 100 2.2-3.1 3.1=100 QG1 VAL 88 - HB2 LEU 86 far 0 89 0 - 7.2-8.2 QG2 VAL 77 - HB2 LEU 86 far 0 100 0 - 7.5-10.3 QG1 VAL 77 - HB2 LEU 86 far 0 95 0 - 9.9-12.9 Violated in 0 structures by 0.00 A. Peak 345 from c13no.peaks (4.50, 4.50, 57.82 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 87 + HA LEU 87 OK 100 100 - 100 Peak 346 from c13no.peaks (2.33, 4.50, 57.82 ppm; 4.98 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.8-2.9 3.0=100 HB VAL 88 - HA LEU 87 far 0 100 0 - 5.7-5.8 Violated in 0 structures by 0.00 A. Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 4.17 A increased from 3.51 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 87 + HA LEU 87 OK 100 100 100 100 3.9-4.1 4.3=93, 2.1/847=92, 2.1/348=80, 3100/3.0=68...(12) HG LEU 86 - HA LEU 87 far 0 100 0 - 5.9-6.5 HG2 GLN 91 - HA LEU 87 far 0 60 0 - 6.0-6.7 QB ARG 48 - HA LEU 87 far 0 68 0 - 6.4-8.0 HG LEU 84 - HA LEU 87 far 0 97 0 - 8.0-9.9 HG3 PRO 112 - HA LEU 87 far 0 95 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 1 out of 6 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 100 100 100 100 3.5-3.6 3.9=91, 2.1/847=84, 1104/3.0=64, 2.1/347=61...(15) QD2 LEU 89 - HA LEU 87 far 0 100 0 - 6.4-6.9 QD1 LEU 65 - HA LEU 87 far 0 93 0 - 6.5-7.8 QD1 LEU 84 - HA LEU 87 far 0 100 0 - 7.0-7.8 QD2 LEU 45 - HA LEU 87 far 0 97 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.6 3.9=100 HG LEU 65 - HA LEU 87 far 0 76 0 - 6.5-10.0 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 1 assignment used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 351 from c13no.peaks (2.33, 2.33, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 Peak 352 from c13no.peaks (1.81, 2.33, 42.26 ppm; 3.77 A): 1 out of 6 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.5-2.5 3.0=100 HG2 GLN 91 - HB2 LEU 87 far 0 60 0 - 4.7-6.3 HG LEU 84 - HB2 LEU 87 far 0 97 0 - 5.7-8.2 QB ARG 48 - HB2 LEU 87 far 0 68 0 - 6.1-7.6 HG LEU 86 - HB2 LEU 87 far 0 100 0 - 6.9-7.8 HG3 PRO 112 - HB2 LEU 87 far 0 95 0 - 8.5-9.5 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 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 100 100 2.2-2.3 3.1=100 QD1 LEU 84 - HB2 LEU 87 far 0 100 0 - 5.3-6.3 QD1 LEU 65 - HB2 LEU 87 far 0 93 0 - 5.6-6.6 QD2 LEU 89 - HB2 LEU 87 far 0 100 0 - 7.7-8.0 QD2 LEU 45 - HB2 LEU 87 far 0 97 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 100 100 3.2-3.2 3.1=100 HG LEU 65 - HB2 LEU 87 far 0 76 0 - 5.0-8.0 Violated in 0 structures by 0.00 A. Peak 355 from c13no.peaks (3.72, 3.72, 67.96 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + HA VAL 88 OK 100 100 - 100 Peak 356 from c13no.peaks (2.32, 3.72, 67.96 ppm; 4.15 A): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HB2 LEU 87 + HA VAL 88 OK 99 100 100 99 3.7-3.8 3107/3.0=58, 290/88=47, ~1119=42, 6.1=32...(11) 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 2 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 100 100 2.3-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 100 100 2.3-3.0 3.0=100 HD3 PRO 126 + HB2 PRO 126 OK 80 80 100 100 3.9-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 359 from c13no.peaks (2.32, 2.32, 32.08 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 88 + HB VAL 88 OK 100 100 - 100 HB2 PRO 126 + HB2 PRO 126 OK 88 88 - 100 Peak 360 from c13no.peaks (1.11, 2.32, 32.08 ppm; 3.48 A): 1 out of 3 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QG1 VAL 119 - HB2 PRO 126 far 0 77 0 - 9.7-15.7 Violated in 0 structures by 0.00 A. Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 1 out of 6 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.0 2.9=100 HG3 GLU 85 - HA GLN 82 far 6 80 8 - 3.7-4.5 HG3 GLU 85 - HA LEU 89 far 0 99 0 - 6.8-7.3 HG3 GLU 114 - HA LEU 89 far 0 100 0 - 8.0-9.2 HB2 LEU 89 - HA GLN 82 far 0 83 0 - 8.6-9.6 HB VAL 119 - HA LEU 89 far 0 100 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 1 out of 9 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 100 100 3.0-3.5 3.7=100 QB LEU 84 - HA GLN 82 far 0 54 0 - 5.2-5.7 HG3 PRO 109 - HA LEU 89 far 0 89 0 - 6.2-7.3 QD LYS 80 - HA GLN 82 far 0 77 0 - 6.2-8.5 HB2 ARG 78 - HA GLN 82 far 0 43 0 - 6.2-6.8 QB LEU 84 - HA LEU 89 far 0 73 0 - 6.9-7.6 HB2 LEU 62 - HA LEU 89 far 0 81 0 - 7.4-9.0 HG LEU 89 - HA GLN 82 far 0 83 0 - 8.9-11.0 Violated in 0 structures by 0.00 A. Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.88 A increased from 3.45 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 89 + HA LEU 89 OK 100 100 100 100 3.5-3.8 859=100, 2.1/856=90, 3196/3.0=49, ~3184=40...(8) QD2 LEU 93 - HA LEU 89 far 0 87 0 - 4.3-5.6 QD1 LEU 89 - HA GLN 82 far 0 83 0 - 7.2-9.1 HG LEU 73 - HA GLN 82 far 0 54 0 - 8.6-11.3 Violated in 0 structures by 0.00 A. Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 1 out of 8 assignments used, quality = 1.00: * QD2 LEU 89 + HA LEU 89 OK 100 100 100 100 1.8-2.0 856=100, 3184/2.9=58, 2.1/859=51, 3198/3.0=37...(10) QD1 LEU 65 - HA LEU 89 far 0 90 0 - 4.8-5.8 QD1 LEU 84 - HA GLN 82 far 0 82 0 - 5.9-6.3 QD1 LEU 87 - HA LEU 89 far 0 100 0 - 6.5-6.8 QD1 LEU 87 - HA GLN 82 far 0 82 0 - 6.8-7.2 QD1 LEU 84 - HA LEU 89 far 0 100 0 - 8.5-9.4 QD2 LEU 89 - HA GLN 82 far 0 83 0 - 8.9-9.7 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 3 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 100 100 3.0-3.0 2.9=100 HA GLN 82 - HB2 LEU 89 far 0 89 0 - 8.6-9.6 HA ALA 115 - HB2 LEU 89 far 0 100 0 - 9.3-10.0 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 3 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 PRO 109 - HB2 LEU 89 far 0 89 0 - 6.8-8.8 QB LEU 84 - HB2 LEU 89 far 0 73 0 - 7.0-7.8 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 2 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.0-2.5 3.1=100 QD2 LEU 93 - HB2 LEU 89 far 0 87 0 - 6.0-7.0 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 4 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.7-3.2 3.1=100 QD1 LEU 87 - HB2 LEU 89 far 0 100 0 - 5.7-6.2 QD1 LEU 65 - HB2 LEU 89 far 0 90 0 - 6.7-7.8 QD1 LEU 84 - HB2 LEU 89 far 0 100 0 - 8.4-9.2 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 1 assignment used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 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 3 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 90 far 0 89 0 - 7.8-8.5 QB GLU 114 - HA GLU 90 far 0 68 0 - 9.7-10.6 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 1 assignment used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 100 100 2.2-2.5 2.5=100 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 3 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QB GLU 85 - QB GLU 90 far 0 89 0 - 6.7-7.7 HG3 MET 83 - QB GLU 90 far 0 97 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 377 from c13no.peaks (3.97, 3.97, 57.62 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA GLN 91 + HA GLN 91 OK 100 100 - 100 Peak 378 from c13no.peaks (1.69, 3.97, 57.62 ppm; 3.90 A): 1 out of 2 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 LEU 87 - HA GLN 91 far 0 100 0 - 5.7-6.4 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 3 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 100 100 2.4-3.8 4.0=100 HG LEU 87 - HA GLN 91 far 0 60 0 - 8.0-8.6 QB ARG 66 - HA GLN 91 far 0 76 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 100 100 2.2-2.5 2.5=100 HA PHE 92 + QB GLN 91 OK 76 76 100 100 3.8-4.2 5.2=86, ~413=41, ~420=40, 3229/3217=35...(11) HA PRO 112 - QB GLN 91 far 0 97 0 - 6.5-7.1 HA ARG 46 - QB GLN 91 far 0 97 0 - 8.9-9.6 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 5 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HG LEU 87 - QB GLN 91 far 0 60 0 - 5.5-6.0 QB ARG 66 - QB GLN 91 far 0 76 0 - 6.8-8.1 HG3 PRO 112 - QB GLN 91 far 0 90 0 - 7.5-8.3 HG LEU 84 - QB GLN 91 far 0 85 0 - 7.9-10.0 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 1 assignment used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 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 4 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 100 100 3.0-3.0 3.0=100 HA PRO 112 + HB2 PHE 92 OK 86 95 100 91 2.9-3.4 3744/3185=43, 108/2.4=39, 3746/3238=35, 685/1.8=31...(7) HA GLN 91 - HB2 PHE 92 far 0 76 0 - 5.8-5.9 HB3 SER 111 - HB2 PHE 92 far 0 100 0 - 8.7-9.1 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 7 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HB3 GLN 101 - HA LEU 93 far 0 83 0 - 6.1-7.0 HB3 PRO 112 - HA LEU 93 far 0 78 0 - 6.8-8.1 HG LEU 118 - HA LEU 93 far 0 100 0 - 7.7-8.3 HB3 ARG 103 - HA LEU 93 far 0 93 0 - 9.0-10.0 HG LEU 122 - HA LEU 93 far 0 100 0 - 9.8-10.2 HB2 LEU 65 - HA LEU 93 far 0 90 0 - 10.0-10.6 Violated in 0 structures by 0.00 A. Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-3.1 874=92, 2.1/881=82, 2.1/877=67, 3285/3.0=44...(19) HB2 PRO 109 - HA LEU 93 far 0 99 0 - 8.1-9.0 HB2 ARG 103 - HA LEU 93 far 0 100 0 - 9.1-10.9 Violated in 0 structures by 0.00 A. Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 100 100 3.7-3.8 3.9=100 HB3 LEU 96 + HA LEU 93 OK 22 92 25 98 3.9-4.6 3.2/3332=67, 3.0/3330=44, 3.2/3260=44, ~3258=22...(11) QD1 LEU 118 - HA LEU 93 far 0 100 0 - 5.5-6.3 QG1 VAL 88 - HA LEU 93 far 0 63 0 - 7.2-7.6 QD2 LEU 118 - HA LEU 93 far 0 83 0 - 7.5-8.1 Violated in 0 structures by 0.00 A. Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HA LEU 93 OK 100 100 100 100 1.9-2.1 881=100, 2.1/389=51, 2.1/877=49, 3318/3332=48...(20) QD1 LEU 89 - HA LEU 93 far 0 87 0 - 5.4-7.4 Violated in 0 structures by 0.00 A. Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA3 GLY 94 - HB2 LEU 93 far 0 100 0 - 4.5-5.6 HA LEU 62 - HB2 LEU 93 far 0 60 0 - 8.4-11.7 Violated in 0 structures by 0.00 A. Peak 393 from c13no.peaks (1.93, 1.93, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 Peak 394 from c13no.peaks (2.00, 1.93, 41.68 ppm; 3.49 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 PRO 109 - HB2 LEU 93 far 0 99 0 - 7.5-9.0 HB2 ARG 103 - HB2 LEU 93 far 0 100 0 - 9.4-12.8 HB2 GLU 113 - HB2 LEU 93 far 0 83 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 1 out of 5 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.0-2.4 3.1=100 HB3 LEU 96 - HB2 LEU 93 far 0 92 0 - 5.2-7.2 QD1 LEU 118 - HB2 LEU 93 far 0 100 0 - 6.0-7.2 QG1 VAL 88 - HB2 LEU 93 far 0 63 0 - 6.3-8.5 QD2 LEU 118 - HB2 LEU 93 far 0 83 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 1 out of 2 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.3-3.2 3.1=100 QD1 LEU 89 - HB2 LEU 93 poor 11 87 48 26 3.0-6.3 6.1/3277=18, 3195/4.0=7, ~3270=2 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: * HA2 GLY 94 + HA2 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 2 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - HA ALA 95 far 0 99 0 - 6.4-9.2 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 2 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 100 100 2.1-2.1 2.1=100 HA LEU 87 - QB ALA 95 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HG2 GLN 101 - HA PRO 98 far 0 71 0 - 4.8-5.6 QG GLN 105 - HA PRO 98 far 0 100 0 - 6.4-8.0 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 4 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-8.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.0-12.0 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 100 100 2.3-2.7 2.3=100 HA GLU 99 - HB2 PRO 98 far 0 97 0 - 4.2-4.2 HA ALA 102 - HB2 PRO 98 far 0 60 0 - 7.1-7.5 HA ARG 103 - HB2 PRO 98 far 0 81 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 407 from c13no.peaks (2.40, 2.40, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 Peak 408 from c13no.peaks (1.99, 2.40, 32.61 ppm; 2.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 103 - HB2 PRO 98 far 0 99 0 - 8.7-9.2 HB3 PRO 126 - HB2 PRO 98 far 0 99 0 - 9.8-22.7 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 1 assignment used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 100 100 3.9-4.0 3.0=100 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 8 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 99 - HB3 PRO 98 far 0 97 0 - 4.2-5.6 HA ARG 103 - HB VAL 104 far 0 53 0 - 5.9-6.1 HA ALA 102 - HB VAL 104 far 0 37 0 - 6.6-7.2 HA ALA 102 - HB3 PRO 98 far 0 60 0 - 7.2-7.9 HA GLU 99 - HB VAL 104 far 0 69 0 - 9.1-9.5 HA PRO 98 - HB VAL 104 far 0 74 0 - 9.4-9.8 HA ARG 103 - HB3 PRO 98 far 0 81 0 - 9.4-10.9 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 7 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLN 105 - HB VAL 104 far 0 74 0 - 5.3-7.0 HG2 GLN 101 - HB VAL 104 far 0 45 0 - 5.7-6.1 HG2 GLN 101 - HB3 PRO 98 far 0 71 0 - 6.7-7.6 QG GLN 105 - HB3 PRO 98 far 0 100 0 - 8.2-9.7 HB2 PRO 58 - HB VAL 104 far 0 72 0 - 8.8-9.5 HG2 GLU 114 - HB VAL 104 far 0 70 0 - 9.0-10.8 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 2 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 100 100 3.9-3.9 3.0=100 HA ALA 116 - HB VAL 104 far 0 41 0 - 7.0-7.5 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 8 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HB2 GLN 101 - HA GLU 99 far 0 97 0 - 5.5-7.0 HG LEU 68 - HA PHE 50 far 0 84 0 - 6.2-8.3 HB3 PRO 97 - HA GLU 99 far 0 97 0 - 6.8-6.8 HG3 GLN 101 - HA GLU 99 far 0 99 0 - 6.9-7.9 HB2 GLU 125 - HA GLU 99 far 0 95 0 - 7.2-14.9 QG PRO 126 - HA GLU 99 far 0 78 0 - 7.6-16.9 QB GLU 54 - HA GLU 99 far 0 63 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 1 out of 3 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 100 100 2.5-3.3 3.4=100 HB2 PRO 126 - HA GLU 99 far 0 68 0 - 7.8-19.4 HG3 GLU 60 - HA PHE 50 far 0 72 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.3 2.5=100 HD2 PRO 112 - HB2 GLU 113 far 0 45 0 - 4.0-4.2 HA PRO 98 - QB GLU 99 far 0 97 0 - 5.1-5.5 HA ALA 102 - QB GLU 99 far 0 85 0 - 7.4-7.7 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 3 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 - 5.5-16.3 HB VAL 88 - HB2 GLU 113 far 0 49 0 - 6.8-8.1 Violated in 0 structures by 0.00 A. Peak 420 from c13no.peaks (4.01, 4.01, 63.38 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ILE 100 + HA ILE 100 OK 100 100 - 100 Peak 421 from c13no.peaks (1.81, 4.01, 63.38 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 100 100 3.0-3.0 3.0=100 HG2 ARG 103 + HA ILE 100 OK 86 87 100 99 3.3-3.9 3548=82, 1.8/3549=57, 3.0/3455=54, 5.6/737=25...(11) HG2 ARG 123 - HA ILE 100 far 0 99 0 - 5.8-9.2 HB3 ARG 124 - HA ILE 100 far 0 90 0 - 8.0-11.8 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 5 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 100 100 100 100 2.2-2.2 3.2=90, 3.0/2732=41, 1674/3.0=37, 3.2/424=37...(25) QD1 ILE 100 + HA ILE 100 OK 82 83 100 99 2.6-2.9 2732=57, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(20) QQG VAL 104 - HA ILE 100 far 0 63 0 - 3.5-4.3 HB3 LEU 96 - HA ILE 100 far 0 83 0 - 5.1-5.4 QD2 LEU 118 - HA ILE 100 far 0 92 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 100 100 3.8-3.9 3.9=100 HB3 LEU 122 - HA ILE 100 far 5 99 5 - 4.1-5.5 Violated in 0 structures by 0.00 A. Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HA ILE 100 OK 100 100 100 100 2.7-2.9 2734=87, 2.1/2732=73, 1.8/3482=64, 233/3.0=61...(20) 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 5 assignments used, quality = 1.00: * QD1 ILE 100 + HA ILE 100 OK 100 100 100 100 2.6-2.9 2732=68, 2.1/424=48, 3.0/1617=45, 2.1/3482=40...(20) QG2 ILE 100 + HA ILE 100 OK 83 83 100 100 2.2-2.2 3.2=90, 3.0/2732=41, 3.2/424=37, 3.2/3482=32...(25) QD2 LEU 122 + HA ILE 100 OK 68 96 100 71 1.9-2.3 2.1/4005=44, 4012/3548=13, 4036/3549=13, 3078/3.0=12...(7) QD1 LEU 122 + HA ILE 100 OK 67 97 100 69 2.3-3.3 4005=49, 3994/238=12, 3555/3548=11, 4007/3461=8...(7) QQG VAL 104 - HA ILE 100 far 0 99 0 - 3.5-4.3 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 3.0-3.0 3.0=100 HA PHE 92 - HB ILE 100 far 0 87 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 427 from c13no.peaks (1.81, 1.81, 38.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB ILE 100 + HB ILE 100 OK 100 100 - 100 Peak 428 from c13no.peaks (0.90, 1.81, 38.78 ppm; 2.97 A): 3 out of 5 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HB ILE 100 OK 82 83 100 98 3.1-3.2 3.2=78, 2732/3.0=32, 3488/235=28, 2728/3378=19...(18) HB3 LEU 96 + HB ILE 100 OK 76 83 100 92 2.2-2.7 3.2/3463=25, 3.2/3464=24, 3412/3483=19, 4.8/3378=18...(19) QQG VAL 104 - HB ILE 100 far 0 63 0 - 3.5-4.3 QD2 LEU 118 - HB ILE 100 far 0 92 0 - 8.4-8.9 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 2 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 100 100 2.2-2.3 2.9=100 HB3 LEU 122 - HB ILE 100 far 0 99 0 - 5.6-7.9 Violated in 0 structures by 0.00 A. Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 2 out of 5 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 99 100 100 99 3.1-3.2 3.2=78, 2732/3.0=38, 3488/235=33, 2728/3378=23...(18) QG2 ILE 100 + HB ILE 100 OK 83 83 100 100 2.1-2.1 2.1=100 QQG VAL 104 - HB ILE 100 far 0 99 0 - 3.5-4.3 QD2 LEU 122 - HB ILE 100 far 0 96 0 - 4.1-4.3 QD1 LEU 122 - HB ILE 100 far 0 97 0 - 4.1-4.9 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): 1 out of 5 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 100 100 2.6-3.0 3.0=100 HG3 GLN 101 - HA GLN 101 far 17 100 18 - 3.2-3.6 QB GLU 99 - HA GLN 101 far 0 97 0 - 7.1-7.5 HB3 PRO 97 - HA GLN 101 far 0 78 0 - 8.0-8.1 HB3 PRO 58 - HA GLN 101 far 0 87 0 - 9.7-10.5 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 2 assignments used, quality = 0.98: * HG2 GLN 101 + HA GLN 101 OK 98 98 100 100 2.2-2.4 656=97, 1.8/4089=68, 4109/2.9=50, 3596/3501=41...(26) QG GLU 99 - HA GLN 101 far 0 65 0 - 6.4-7.4 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 1 assignment used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 3.04 A increased from 2.86 A): 1 out of 3 assignments used, quality = 0.98: * HG2 GLN 101 + HB2 GLN 101 OK 98 98 100 100 2.4-3.0 2.9=100 QG GLU 99 - HB2 GLU 125 far 0 49 0 - 4.7-12.3 QG GLU 99 - HB2 GLN 101 far 0 65 0 - 5.4-8.1 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 2 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 118 - HA ALA 102 far 0 83 0 - 9.9-10.5 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 3 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 99 - QB ALA 102 far 0 85 0 - 3.2-3.6 HA PRO 98 - QB ALA 102 far 0 60 0 - 3.8-4.1 Violated in 0 structures by 0.00 A. Peak 441 from c13no.peaks (1.45, 1.45, 18.62 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QB ALA 102 + QB ALA 102 OK 100 100 - 100 QB ALA 42 + QB ALA 42 OK 66 66 - 100 Peak 442 from c13no.peaks (4.18, 4.18, 58.27 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ARG 103 + HA ARG 103 OK 100 100 - 100 HA LEU 86 + HA LEU 86 OK 66 66 - 100 Peak 443 from c13no.peaks (2.00, 4.18, 58.27 ppm; 2.99 A): 1 out of 8 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLN 82 - HA LEU 86 far 0 69 0 - 6.9-8.0 HB3 PRO 126 - HA ARG 103 far 0 93 0 - 7.4-19.9 HB2 GLU 81 - HA LEU 86 far 0 54 0 - 9.0-10.3 HG LEU 93 - HA ARG 103 far 0 100 0 - 9.1-11.7 QB ARG 123 - HA ARG 103 far 0 78 0 - 9.1-10.8 HB3 PRO 98 - HA ARG 103 far 0 99 0 - 9.4-10.9 HG LEU 93 - HA LEU 86 far 0 69 0 - 9.5-12.2 Violated in 0 structures by 0.00 A. Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 7 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 100 100 2.7-3.0 3.0=100 HG LEU 122 - HA ARG 103 far 0 85 0 - 6.8-7.7 HB3 GLU 125 - HA ARG 103 far 0 83 0 - 6.8-14.9 HB3 PRO 112 - HA LEU 86 far 0 67 0 - 7.0-7.8 HB2 LEU 93 - HA LEU 86 far 0 58 0 - 8.8-11.3 HG LEU 118 - HA ARG 103 far 0 85 0 - 8.8-9.6 HB3 GLU 81 - HA LEU 86 far 0 43 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HA ARG 103 OK 100 100 100 100 2.0-2.6 3552=99, 2.5/3544=74, 3560/3.0=49, 2.5/3545=41...(14) HD2 ARG 108 - HA ARG 103 far 0 65 0 - 8.0-9.8 QD ARG 124 - HA ARG 103 far 0 76 0 - 9.0-14.4 HD3 PRO 97 - HA ARG 103 far 0 99 0 - 9.7-9.9 Violated in 0 structures by 0.00 A. Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.3-3.0 3.0=100 HA PRO 98 - HB2 ARG 103 far 0 81 0 - 7.4-8.4 HA LEU 118 - HB2 ARG 103 far 0 97 0 - 7.8-9.1 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; 2.59 A): 1 out of 4 assignments used, quality = 0.89: * HG2 ARG 103 + HB2 ARG 103 OK 89 100 100 89 2.3-2.4 3.0=66, 3545/3.0=16, ~3544=15, 4.8/3568=14...(12) HB ILE 100 - HB2 ARG 103 far 0 87 0 - 4.8-6.4 HB2 LEU 122 - HB2 ARG 103 far 0 92 0 - 4.9-5.8 HG2 ARG 123 - HB2 ARG 103 far 0 97 0 - 7.0-11.0 Violated in 0 structures by 0.00 A. Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 4 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.2-3.4 3.3=100 HD3 PRO 97 - HB2 ARG 103 far 0 99 0 - 7.0-8.6 QD ARG 124 - HB2 ARG 103 far 0 76 0 - 8.1-12.5 HD2 ARG 108 - HB2 ARG 103 far 0 65 0 - 9.3-11.2 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 5 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.4 3.0=100 HB2 PRO 109 - HA VAL 104 far 0 71 0 - 5.5-6.2 HB3 GLN 101 - HA VAL 104 far 0 92 0 - 7.7-8.5 HB3 PRO 126 - HA VAL 104 far 0 90 0 - 8.5-20.4 QB ARG 123 - HA VAL 104 far 0 99 0 - 9.0-10.9 Violated in 0 structures by 0.00 A. Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 1 out of 5 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 100 100 2.3-2.4 2.3=100 QD1 LEU 122 - HA VAL 104 far 2 100 3 - 3.1-3.8 QG2 ILE 100 - HA VAL 104 far 0 63 0 - 4.3-4.9 QD2 LEU 122 - HA VAL 104 far 0 100 0 - 5.0-5.9 QD1 ILE 100 - HA VAL 104 far 0 99 0 - 6.4-7.1 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 6 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 100 100 2.3-2.4 3.0=100 HD2 PRO 97 - HB3 PRO 98 far 0 53 0 - 8.2-8.2 HA3 GLY 110 - HB VAL 104 far 0 78 0 - 8.7-10.6 HD2 PRO 97 - HB VAL 104 far 0 81 0 - 8.8-9.3 HA2 GLY 94 - HB VAL 104 far 0 98 0 - 9.0-9.6 HA2 GLY 94 - HB3 PRO 98 far 0 70 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 455 from c13no.peaks (1.97, 1.97, 32.55 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB VAL 104 + HB VAL 104 OK 100 100 - 100 HB3 PRO 98 + HB3 PRO 98 OK 49 49 - 100 Peak 456 from c13no.peaks (0.87, 1.97, 32.55 ppm; 2.86 A): 1 out of 10 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 100 100 1.9-1.9 1.9=100 QG2 ILE 100 - HB VAL 104 poor 10 63 40 40 2.8-3.5 1609/3589=19, 1676/728=15, 5.9/3598=7, 1616/3.0=7 QD1 LEU 122 - HB VAL 104 far 0 100 0 - 3.2-3.6 QD2 LEU 122 - HB VAL 104 far 0 100 0 - 4.8-5.5 QD1 ILE 100 - HB VAL 104 far 0 99 0 - 5.4-6.0 QQG VAL 104 - HB3 PRO 98 far 0 74 0 - 7.9-8.2 QD1 ILE 100 - HB3 PRO 98 far 0 71 0 - 8.2-8.8 QG2 ILE 100 - HB3 PRO 98 far 0 39 0 - 8.3-8.7 QD2 LEU 122 - HB3 PRO 98 far 0 73 0 - 8.6-9.6 QD1 LEU 122 - HB3 PRO 98 far 0 74 0 - 9.8-10.7 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 4 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 100 100 2.3-2.5 2.5=100 HG2 PRO 109 - HA GLN 105 far 0 97 0 - 6.2-7.2 HB2 LEU 118 - HA GLN 105 far 0 68 0 - 8.6-9.7 QB GLU 114 - HA GLN 105 far 0 85 0 - 8.8-9.7 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 2 assignments used, quality = 0.97: * QG GLN 105 + HA GLN 105 OK 97 100 100 97 2.1-3.2 3.3=89, 1215/3.0=41, ~1216=25, 2.3/517=23 HG2 GLN 101 - HA GLN 105 far 0 68 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 3 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 far 0 78 0 - 3.6-3.7 QA GLY 127 - QB GLN 105 far 0 99 0 - 7.6-20.6 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 3 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 100 100 1.9-2.0 2.1=100 HG2 GLN 101 - QB GLN 105 far 0 68 0 - 6.4-7.9 HB2 PRO 98 - QB GLN 105 far 0 100 0 - 8.9-10.3 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 6 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 19 84 23 - 3.2-4.0 QB GLN 107 - HA ARG 108 far 0 61 0 - 4.2-5.0 HB VAL 88 - HA ALA 61 far 0 67 0 - 9.1-10.9 HG3 GLU 114 - HA ARG 108 far 0 30 0 - 9.4-9.8 HB2 PRO 126 - HA GLN 107 far 0 95 0 - 9.9-23.7 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 4 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 100 100 2.2-3.4 3.4=100 QG GLN 107 - HA ARG 108 poor 15 61 25 - 3.7-6.2 HG3 GLN 59 - HA ALA 61 far 0 91 0 - 8.7-9.1 HG2 GLU 113 - HA ALA 61 far 0 59 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.5 2.5=100 HA ARG 108 - QB GLN 107 far 0 96 0 - 4.2-5.0 HA LEU 122 - QB GLN 107 far 0 89 0 - 8.3-9.1 HB2 SER 111 - QB GLN 107 far 0 87 0 - 9.6-10.9 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 1 assignment used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 100 100 2.0-2.0 2.1=100 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 4 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 104 - HA PRO 109 far 0 71 0 - 6.0-7.9 HG LEU 93 - HA PRO 109 far 0 99 0 - 7.8-9.1 HB2 GLU 113 - HA PRO 109 far 0 68 0 - 8.5-9.0 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 5 assignments used, quality = 0.99: QB GLU 114 + HA PRO 109 OK 97 99 100 98 2.9-3.2 3856=65, 477/2.3=52, 2.5/3867=44, 3857/553=41...(10) * HG2 PRO 109 + HA PRO 109 OK 51 100 53 97 3.9-4.0 3.8=89, 1254/3.6=47, 6.0/3711=20, 1260/553=15...(7) HB2 LEU 118 - HA PRO 109 far 0 92 0 - 6.2-6.7 QB GLN 105 - HA PRO 109 far 0 97 0 - 9.0-9.8 QB GLU 85 - HA PRO 109 far 0 89 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 100 100 2.3-2.3 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 476 from c13no.peaks (1.99, 1.99, 32.18 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 HB3 PRO 126 + HB3 PRO 126 OK 95 95 - 100 Peak 477 from c13no.peaks (2.10, 1.99, 32.18 ppm; 2.54 A): 2 out of 8 assignments used, quality = 0.82: QB GLU 114 + HB2 PRO 109 OK 65 99 100 66 2.2-2.6 3856/2.3=21, 4.0/3704=19, 3857/3702=12, ~3867=11...(10) * HG2 PRO 109 + HB2 PRO 109 OK 48 100 48 100 2.3-3.0 2.3=100 HB2 LEU 118 - HB2 PRO 109 far 0 92 0 - 4.9-5.3 HG3 PRO 97 - HB3 PRO 126 far 0 97 0 - 6.5-18.7 HB2 LEU 118 - HB3 PRO 126 far 0 88 0 - 7.8-18.1 HB2 PRO 112 - HB2 PRO 109 far 0 99 0 - 8.7-9.2 QB GLN 105 - HB2 PRO 109 far 0 97 0 - 8.9-9.6 QB GLU 85 - HB2 PRO 109 far 0 89 0 - 9.2-9.8 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 1 assignment used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 100 100 3.9-3.9 3.0=100 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 3 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HD3 PRO 112 - HA2 GLY 110 far 0 95 0 - 6.3-6.6 HA VAL 104 - HA2 GLY 110 far 0 78 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 2 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 SER 111 - HA3 GLY 110 far 0 60 0 - 5.0-5.9 Violated in 0 structures by 0.00 A. Peak 482 from c13no.peaks (3.82, 3.82, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA3 GLY 110 + HA3 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 6 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HG2 PRO 109 - HA PRO 112 far 0 99 0 - 5.1-5.9 QB GLU 114 - HA PRO 112 far 0 90 0 - 5.1-5.5 QB GLU 85 - HA PRO 112 far 0 71 0 - 5.4-6.2 HB3 PRO 58 - HA PRO 112 far 0 76 0 - 8.0-8.7 QB GLN 59 - HA PRO 112 far 0 96 0 - 9.3-10.1 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 1 assignment used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 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 8 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HA PHE 92 - HB2 PRO 112 far 0 95 0 - 6.0-6.8 HB3 SER 111 - HB2 PRO 112 far 0 93 0 - 6.8-7.1 HA GLN 59 - HB2 PRO 112 far 0 73 0 - 6.8-7.6 HA GLN 71 - HB3 PRO 38 far 0 87 0 - 8.5-11.2 HA GLN 91 - HB2 PRO 112 far 0 97 0 - 8.6-9.3 HA ARG 46 - HB3 PRO 38 far 0 87 0 - 9.2-10.8 HA GLN 82 - HB2 PRO 112 far 0 65 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 487 from c13no.peaks (2.10, 2.10, 32.80 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 HB3 PRO 38 + HB3 PRO 38 OK 70 70 - 100 Peak 488 from c13no.peaks (2.54, 2.10, 32.80 ppm; 3.71 A): 1 out of 2 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 CYS 69 - HB2 PRO 112 far 0 63 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 489 from c13no.peaks (3.80, 3.80, 61.11 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 113 + HA GLU 113 OK 100 100 - 100 HA ARG 66 + HA ARG 66 OK 58 58 - 100 Peak 490 from c13no.peaks (2.02, 3.80, 61.11 ppm; 3.38 A): 1 out of 8 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 68 - HA ARG 66 far 0 37 0 - 6.9-8.4 HB2 PRO 109 - HA GLU 113 far 0 68 0 - 7.7-7.9 HG LEU 93 - HA GLU 113 far 0 83 0 - 7.8-11.2 HB2 GLU 81 - HA ARG 66 far 0 57 0 - 7.8-9.7 HB2 GLU 81 - HA GLU 113 far 0 100 0 - 8.3-10.1 HB2 GLU 113 - HA ARG 66 far 0 58 0 - 8.8-11.0 QB GLN 82 - HA ARG 66 far 0 44 0 - 9.7-10.7 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 7 assignments used, quality = 1.00: * HG3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.3-3.1 1431=100, 3850/3.0=60, 3820/2.9=41, ~1266=28...(15) HG3 GLU 67 - HA ARG 66 far 0 26 0 - 6.4-7.2 HG3 GLU 81 - HA ARG 66 far 0 57 0 - 6.9-9.5 HG3 PRO 58 - HA GLU 113 far 0 60 0 - 6.9-7.5 HG3 GLU 113 - HA ARG 66 far 0 58 0 - 7.3-9.8 HB2 MET 83 - HA ARG 66 far 0 57 0 - 7.8-9.5 HG3 GLU 81 - HA GLU 113 far 0 100 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 100 100 2.0-2.8 3.6=100 HG3 GLN 59 - HA GLU 113 far 0 90 0 - 4.9-7.7 HG2 GLU 113 - HA ARG 66 far 0 58 0 - 6.8-9.7 HG3 GLN 71 - HA ARG 66 far 0 47 0 - 8.5-9.6 HG3 GLN 64 - HA ARG 66 far 0 46 0 - 8.6-9.0 QB GLU 90 - HA ARG 66 far 0 56 0 - 9.6-10.7 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 12 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.9-3.0 3.0=100 HD3 PRO 112 - HB2 GLU 113 far 0 99 0 - 5.5-5.8 HD2 PRO 97 - QB GLU 99 far 0 42 0 - 5.7-6.8 HA LYS 80 - HB2 GLU 81 far 0 64 0 - 6.0-6.6 HD3 PRO 112 - HB2 GLU 81 far 0 64 0 - 6.5-8.3 HD2 PRO 126 - QB GLU 99 far 0 36 0 - 6.8-13.3 HA LEU 62 - HB2 GLU 113 far 0 89 0 - 7.4-8.9 HA ARG 66 - HB2 GLU 81 far 0 67 0 - 7.8-9.7 HA GLU 113 - HB2 GLU 81 far 0 67 0 - 8.3-10.1 HA3 GLY 110 - HB2 GLU 113 far 0 81 0 - 8.8-9.2 HA ARG 66 - HB2 GLU 113 far 0 100 0 - 8.8-11.0 HA VAL 104 - QB GLU 99 far 0 59 0 - 9.2-9.9 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 6 assignments used, quality = 1.00: * HG3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.2-3.0 3.0=100 HG3 GLU 81 + HB2 GLU 81 OK 66 66 100 100 2.4-3.0 3.0=100 HG3 GLU 113 - HB2 GLU 81 far 0 67 0 - 6.4-9.6 HB2 MET 83 - HB2 GLU 81 far 0 66 0 - 7.6-8.9 HG3 GLU 81 - HB2 GLU 113 far 0 100 0 - 7.9-9.8 HG3 PRO 58 - HB2 GLU 113 far 0 60 0 - 9.7-10.2 Violated in 0 structures by 0.00 A. Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB2 GLU 81 far 0 49 0 - 4.6-7.0 HG2 GLU 113 - HB2 GLU 81 far 0 67 0 - 5.8-8.4 HG3 GLN 59 - HB2 GLU 113 far 0 90 0 - 7.1-10.3 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 9 assignments used, quality = 0.99: * HG3 GLU 114 + HA GLU 114 OK 99 100 100 99 2.5-3.1 1446=80, 1.8/1444=52, 3864/3.0=41, 3865/3.6=27...(9) QG GLU 54 - HA TYR 52 far 0 67 0 - 5.8-6.5 HB2 GLN 64 - HA TYR 52 far 0 60 0 - 6.9-7.8 HG2 PRO 97 - HA TYR 52 far 0 59 0 - 7.2-9.3 QB GLN 107 - HA GLU 114 far 0 60 0 - 7.4-8.2 HB VAL 119 - HA GLU 114 far 0 100 0 - 7.8-10.0 HB VAL 119 - HA TYR 52 far 0 69 0 - 7.9-9.5 HG2 PRO 58 - HA GLU 114 far 0 98 0 - 8.8-9.1 HG2 PRO 58 - HA TYR 52 far 0 65 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 1 out of 10 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 PRO 109 - HA GLU 114 far 0 99 0 - 5.8-6.7 HB2 GLU 60 - HA TYR 52 far 0 61 0 - 6.3-7.6 HB2 LEU 118 - HA GLU 114 far 0 99 0 - 6.6-7.0 HG3 PRO 97 - HA TYR 52 far 0 59 0 - 7.5-9.2 HB2 PRO 112 - HA GLU 114 far 0 90 0 - 7.6-7.9 HB3 GLN 64 - HA TYR 52 far 0 38 0 - 8.1-9.1 QB GLU 85 - HA GLU 114 far 0 98 0 - 8.7-9.3 QB GLN 59 - HA GLU 114 far 0 100 0 - 8.9-9.8 QB GLN 59 - HA TYR 52 far 0 68 0 - 9.4-9.7 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 5 assignments used, quality = 1.00: * HG2 GLU 114 + HA GLU 114 OK 100 100 100 100 3.7-3.9 1444=100, 1.8/502=92, 3869/3.0=68, 3870/3.6=41...(8) HG2 GLU 60 - HA TYR 52 far 0 56 0 - 7.1-8.3 HB2 PRO 58 - HA TYR 52 far 0 68 0 - 7.8-8.1 HB2 PRO 58 - HA GLU 114 far 0 100 0 - 7.8-8.1 HG2 GLN 101 - HA TYR 52 far 0 56 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.4 2.5=100 HA GLU 85 - QB GLU 114 far 0 93 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 6 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 - 5.5-6.1 HB VAL 119 - QB GLU 114 far 0 100 0 - 7.7-9.5 HB2 LEU 89 - QB GLU 114 far 0 100 0 - 7.8-8.5 HG3 GLU 85 - QB GLU 114 far 0 97 0 - 9.2-10.3 HG2 PRO 58 - QB GLU 114 far 0 98 0 - 9.3-9.5 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 5 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 100 100 2.1-2.2 2.5=100 HB2 PRO 58 - QB GLU 114 far 0 100 0 - 8.3-8.5 HG2 GLU 85 - QB GLU 114 far 0 100 0 - 9.7-10.9 QG GLN 105 - QB GLU 114 far 0 97 0 - 10.0-10.9 HG2 GLU 81 - QB GLU 114 far 0 65 0 - 10.0-12.6 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 4 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - HA ALA 116 far 0 95 0 - 3.8-3.9 HG LEU 62 - HA ALA 116 far 0 88 0 - 4.8-5.5 HG LEU 62 - HA ALA 115 far 0 96 0 - 7.8-8.7 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 5 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 - 3.8-3.9 HA LEU 89 - QB ALA 115 far 0 100 0 - 4.4-4.8 HA GLN 59 - QB ALA 115 far 0 85 0 - 7.0-7.8 QA GLY 106 - QB ALA 115 far 0 92 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 516 from c13no.peaks (1.41, 1.41, 18.89 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 115 + QB ALA 115 OK 100 100 - 100 Peak 517 from c13no.peaks (3.92, 3.92, 55.56 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA ALA 116 + HA ALA 116 OK 100 100 - 100 HA ALA 115 + HA ALA 115 OK 88 88 - 100 Peak 518 from c13no.peaks (1.25, 3.92, 55.56 ppm; 3.09 A): 1 out of 2 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 116 - HA ALA 115 far 0 95 0 - 5.0-5.0 Violated in 0 structures by 0.00 A. Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 4 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 100 100 2.1-2.1 2.1=100 HA ALA 115 - QB ALA 116 far 0 96 0 - 5.0-5.0 HA LEU 89 - QB ALA 116 far 0 97 0 - 6.7-7.0 HA LEU 65 - QB ALA 116 far 0 99 0 - 9.4-10.3 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 3 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 GLU 53 far 0 75 0 - 9.2-10.1 QB ALA 63 - HA ALA 117 far 0 65 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 2 out of 5 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 100 100 2.1-2.1 2.1=100 HA GLU 60 + QB ALA 63 OK 24 49 100 48 2.2-2.7 389/2.9=26, 2225=16, 2247/3.6=6, 3.0/863=6 HA GLU 67 - QB ALA 63 far 0 31 0 - 5.9-7.1 HA THR 56 - QB ALA 63 far 0 57 0 - 8.1-8.7 HA ALA 117 - QB ALA 63 far 0 64 0 - 9.9-11.3 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 3 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 QB GLU 114 - HA LEU 118 far 0 99 0 - 6.7-7.2 HG2 PRO 109 - HA LEU 118 far 0 92 0 - 7.1-9.2 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 1 assignment used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 100 100 2.6-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.68 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 118 + HA LEU 118 OK 100 100 100 100 3.6-3.6 888=81, 2.1/887=73, 3912/2.9=57, ~3916=31...(11) HG LEU 122 - HA LEU 118 far 0 100 0 - 4.8-5.0 HB3 ARG 103 - HA LEU 118 far 0 87 0 - 6.5-8.4 HB3 GLU 125 - HA LEU 118 far 0 100 0 - 7.9-13.8 Violated in 0 structures by 0.00 A. Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 3.56 A increased from 2.99 A): 1 out of 3 assignments used, quality = 0.88: QD2 LEU 118 + HA LEU 118 OK 88 89 100 100 3.3-3.5 887=89, 2.1/528=64, 3916/2.9=49, ~3921=29...(11) ! QD1 LEU 118 - HA LEU 118 far 0 100 0 - 4.1-4.1 QD1 LEU 93 - HA LEU 118 far 0 100 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 3.56 A increased from 2.99 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 118 + HA LEU 118 OK 100 100 100 100 3.3-3.5 887=100, 2.1/528=64, 3916/2.9=56, ~3921=29...(11) QD1 LEU 118 - HA LEU 118 far 0 89 0 - 4.1-4.1 QG2 ILE 100 - HA LEU 118 far 0 92 0 - 6.0-6.4 QD1 LEU 93 - HA LEU 118 far 0 83 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.2-2.3 3.0=100 HA ARG 103 - HB2 LEU 118 far 0 97 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 532 from c13no.peaks (2.12, 2.12, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 Peak 533 from c13no.peaks (1.47, 2.12, 43.00 ppm; 3.54 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 QB ALA 102 - HB2 LEU 118 far 0 83 0 - 10.0-10.7 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 4 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.9-3.0 3.0=100 HG LEU 122 - HB2 LEU 118 far 0 100 0 - 5.5-6.0 HB3 ARG 103 - HB2 LEU 118 far 0 87 0 - 5.8-7.9 HB3 GLU 125 - HB2 LEU 118 far 0 100 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 2 out of 3 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.7-2.8 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.1-2.2 3.1=100 QD1 LEU 93 - HB2 LEU 118 far 0 100 0 - 7.3-8.2 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 4 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 100 100 2.1-2.2 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 100 100 2.7-2.8 3.1=100 QG2 ILE 100 - HB2 LEU 118 far 0 92 0 - 5.9-6.4 QD1 LEU 93 - HB2 LEU 118 far 0 83 0 - 7.3-8.2 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 5 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.6-2.7 3.0=100 HA ARG 103 - HB3 LEU 118 far 0 97 0 - 6.7-7.5 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 10 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 109 - HB3 LEU 118 far 0 92 0 - 5.4-7.6 QB GLU 114 - HB3 LEU 118 far 0 99 0 - 6.6-6.9 QB GLN 105 - HB3 LEU 118 far 0 68 0 - 8.4-8.9 Violated in 0 structures by 0.00 A. Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 1 out of 7 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 100 100 2.7-2.7 3.0=100 HG LEU 122 - HB3 LEU 118 far 3 100 3 - 4.2-4.5 HB3 ARG 103 - HB3 LEU 118 far 0 87 0 - 4.4-6.3 HB3 GLU 125 - HB3 LEU 118 far 0 100 0 - 8.1-13.8 HB2 LEU 93 - HB3 LEU 118 far 0 100 0 - 9.7-11.1 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 6 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 100 100 1.9-2.1 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 100 100 3.0-3.1 3.1=100 QD1 LEU 93 - HB3 LEU 118 far 0 100 0 - 6.9-7.7 HB3 LEU 96 - HB3 LEU 118 far 0 96 0 - 9.0-9.6 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 9 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 100 100 3.0-3.1 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 100 100 1.9-2.1 3.1=100 QG2 ILE 100 - HB3 LEU 118 far 0 92 0 - 4.5-5.0 QD1 LEU 93 - HB3 LEU 118 far 0 83 0 - 6.9-7.7 HB3 LEU 96 - HB3 LEU 118 far 0 100 0 - 9.0-9.6 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 5 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-3.0 3.0=100 HG2 PRO 58 - HA VAL 119 far 0 98 0 - 4.9-5.9 QG GLU 54 - HA VAL 119 far 0 99 0 - 5.8-7.6 QB GLN 107 - HA VAL 119 far 0 60 0 - 7.0-8.5 HG2 PRO 97 - HA VAL 119 far 0 93 0 - 7.1-8.1 Violated in 0 structures by 0.00 A. Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 100 100 2.1-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 548 from c13no.peaks (2.27, 2.27, 32.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB VAL 119 + HB VAL 119 OK 100 100 - 100 Peak 549 from c13no.peaks (1.09, 2.27, 32.13 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 551 from c13no.peaks (4.56, 4.56, 57.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 120 + HA ASP 120 OK 100 100 - 100 Peak 552 from c13no.peaks (2.80, 4.56, 57.40 ppm; 3.32 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 100 100 2.5-2.7 3.0=100 QB TYR 52 - HA ASP 120 far 0 83 0 - 9.0-9.5 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 1 assignment used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 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 1 assignment used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 100 100 2.5-2.7 3.0=100 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 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 125 - HB3 ASP 120 far 0 68 0 - 9.0-13.5 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 1 assignment used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 559 from c13no.peaks (2.72, 2.72, 41.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 120 + HB3 ASP 120 OK 100 100 - 100 Peak 561 from c13no.peaks (4.31, 4.31, 56.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 122 + HA LEU 122 OK 100 100 - 100 Peak 562 from c13no.peaks (1.85, 4.31, 56.18 ppm; 3.06 A): 1 out of 3 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-2.5 3.0=100 HG2 ARG 103 - HA LEU 122 far 0 92 0 - 4.6-5.6 HG2 ARG 123 - HA LEU 122 far 0 68 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.79 A increased from 3.19 A): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HA LEU 122 OK 100 100 100 100 2.5-3.7 2.1/564=74, 1324/3.0=73, 4.3=70, 3989/3.6=44...(19) HB3 GLU 125 - HA LEU 122 lone 6 100 35 17 2.5-9.3 1337/6.6=17 HB3 ARG 103 - HA LEU 122 far 0 87 0 - 5.6-7.1 HG LEU 118 - HA LEU 122 far 0 100 0 - 8.2-8.6 Violated in 0 structures by 0.00 A. Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.4-3.6 4.0=70, 2.1/563=58, 3991/3.0=49, 1302/3.6=45...(20) ! QD1 LEU 122 - HA LEU 122 far 5 100 5 - 3.8-4.1 QD1 ILE 100 - HA LEU 122 far 0 97 0 - 4.0-5.8 QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.0-8.2 Violated in 2 structures by 0.00 A. Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 3.56 A increased from 2.84 A): 1 out of 4 assignments used, quality = 1.00: * QD2 LEU 122 + HA LEU 122 OK 100 100 100 100 2.4-3.6 4.0=70, 2.1/563=58, 3991/3.0=49, 1302/3.6=45...(20) QD1 LEU 122 - HA LEU 122 far 5 100 5 - 3.8-4.1 QD1 ILE 100 - HA LEU 122 far 0 96 0 - 4.0-5.8 QQG VAL 104 - HA LEU 122 far 0 100 0 - 7.0-8.2 Violated in 2 structures by 0.00 A. Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.5-2.5 3.0=100 HA ARG 123 - HB2 LEU 122 far 0 90 0 - 4.7-5.8 HA GLN 107 - HB2 LEU 122 far 0 89 0 - 8.6-9.9 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): 1 out of 4 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.6-2.7 3.0=100 HB3 ARG 103 - HB2 LEU 122 far 0 87 0 - 3.8-5.6 HB3 GLU 125 - HB2 LEU 122 far 0 100 0 - 4.3-10.6 HG LEU 118 - HB2 LEU 122 far 0 100 0 - 6.0-6.6 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 4 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.1 3.1=98, 4013/1.8=73, 3995/1326=39, 2.1/4012=29...(15) QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.1 3.1=98, 2.1/4014=65, 564/3.0=42, ~4013=38...(15) QD1 ILE 100 - HB2 LEU 122 far 5 97 5 - 2.2-5.2 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 5.3-6.5 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 4 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 100 100 100 100 2.0-2.1 3.1=98, 4013/1.8=72, 3995/1326=39, 2.1/4012=29...(15) * QD2 LEU 122 + HB2 LEU 122 OK 100 100 100 100 3.1-3.1 3.1=98, 2.1/4014=65, 565/3.0=42, ~4013=38...(15) QD1 ILE 100 - HB2 LEU 122 far 5 96 5 - 2.2-5.2 QQG VAL 104 - HB2 LEU 122 far 0 100 0 - 5.3-6.5 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 2.4-3.0 3.0=100 HB3 ARG 103 - HA ARG 124 far 0 85 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + HA ARG 124 OK 100 100 100 100 2.2-3.3 3.4=96, 2.1/1247=42, 4.5/605=32, 1339/2.9=31...(8) Violated in 0 structures by 0.00 A. Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 100 100 3.4-4.3 4.4=100 QD ARG 103 - HA ARG 124 far 0 76 0 - 6.6-10.7 HD3 PRO 97 - HA ARG 124 far 0 92 0 - 9.1-13.0 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 2.4-3.0 3.0=100 HA ARG 124 - HB3 ARG 103 far 0 46 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 124 + HB2 ARG 124 OK 100 100 - 100 HB3 ARG 103 + HB3 ARG 103 OK 33 33 - 100 Peak 577 from c13no.peaks (1.68, 1.90, 31.47 ppm; 2.63 A): 1 out of 2 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 QG ARG 124 - HB3 ARG 103 far 0 46 0 - 7.4-11.8 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 6 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.1-2.8 3.2=100 QD ARG 103 + HB3 ARG 103 OK 29 29 100 100 2.1-3.4 3.3=100 HD3 PRO 97 - HB3 ARG 103 far 0 38 0 - 7.1-8.8 QD ARG 103 - HB2 ARG 124 far 0 76 0 - 7.8-10.9 QD ARG 124 - HB3 ARG 103 far 0 46 0 - 7.8-12.6 HD3 PRO 97 - HB2 ARG 124 far 0 92 0 - 9.4-14.5 Violated in 0 structures by 0.00 A. Peak 579 from c13no.peaks (4.44, 4.44, 63.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 126 + HA PRO 126 OK 100 100 - 100 Peak 580 from c13no.peaks (2.31, 4.44, 63.95 ppm; 3.33 A): 1 out of 5 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 100 100 2.7-2.7 2.3=100 QG GLU 99 - HA PRO 126 far 3 68 5 - 2.2-15.1 QG GLU 125 - HA PRO 126 far 0 99 0 - 3.9-6.3 HG2 PRO 97 - HA PRO 126 far 0 63 0 - 6.9-17.6 QB GLN 107 - HA PRO 126 far 0 95 0 - 9.5-19.7 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 6 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 QA GLY 128 - HA PRO 126 far 0 90 0 - 4.5-6.9 HD3 PRO 58 - HA PRO 126 far 0 99 0 - 8.4-17.6 HD2 PRO 97 - HA PRO 126 far 0 100 0 - 9.1-19.3 HA GLU 54 - HA PRO 126 far 0 98 0 - 9.2-16.9 HD3 PRO 98 - HA PRO 126 far 0 95 0 - 9.8-22.0 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 - 7.8-10.7 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 6 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 100 100 2.2-2.2 2.2=100 HB2 PRO 112 - HB VAL 88 far 0 49 0 - 3.4-4.1 HB2 GLU 125 - HB2 PRO 126 far 0 98 0 - 5.2-7.2 QB GLU 99 - HB2 PRO 126 far 0 78 0 - 5.5-16.3 HG LEU 68 - HB VAL 88 far 0 54 0 - 7.9-11.0 QB PRO 75 - HB VAL 88 far 0 71 0 - 9.3-10.3 Violated in 0 structures by 0.00 A. Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 4.23 A increased from 3.76 A): 2 out of 10 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 100 100 3.9-4.0 3.0=100 HD3 PRO 112 + HB VAL 88 OK 78 80 98 99 3.9-4.4 ~3777=51, ~3149=47, ~3789=44, ~3796=40...(11) QA GLY 128 - HB2 PRO 126 poor 18 90 30 65 3.4-5.7 2.5/3152=55, 7.1=21 HA ARG 66 - HB VAL 88 far 2 68 3 - 3.0-5.6 HA GLU 81 - HB VAL 88 far 0 88 0 - 5.8-6.5 HA GLU 113 - HB VAL 88 far 0 64 0 - 7.1-7.9 HA GLU 54 - HB2 PRO 126 far 0 98 0 - 8.3-18.9 HA ARG 48 - HB VAL 88 far 0 86 0 - 8.3-10.5 HD2 PRO 97 - HB2 PRO 126 far 0 100 0 - 9.1-21.1 HA VAL 104 - HB2 PRO 126 far 0 71 0 - 9.3-21.2 Violated in 0 structures by 0.00 A. Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 1 out of 7 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 far 0 98 0 - 4.2-5.0 QG GLU 54 - QG1 VAL 119 far 0 99 0 - 4.8-6.4 HG2 PRO 97 - QG1 VAL 119 far 0 93 0 - 5.5-6.3 QB GLN 107 - QG1 VAL 119 far 0 60 0 - 5.9-7.3 HG3 GLU 114 - QG1 VAL 119 far 0 100 0 - 8.6-9.0 HB2 LEU 89 - QG1 VAL 119 far 0 100 0 - 9.5-10.1 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): 1 out of 5 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 far 0 99 0 - 3.7-6.6 HG2 ARG 103 - QG2 ILE 100 far 0 87 0 - 3.8-4.7 HB3 ARG 124 - QG2 ILE 100 far 0 90 0 - 7.4-9.9 HB3 GLU 53 - QG2 ILE 100 far 0 73 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 1 out of 5 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 100 100 2.2-2.3 2.9=100 HG2 ARG 123 - HG12 ILE 100 far 0 99 0 - 4.4-8.0 HG2 ARG 103 - HG12 ILE 100 far 0 87 0 - 6.7-7.3 HB3 ARG 124 - HG12 ILE 100 far 0 90 0 - 8.5-12.3 HB3 GLU 53 - HG12 ILE 100 far 0 73 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 1 out of 4 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 100 100 2.7-2.8 2.9=100 HG2 ARG 123 - HG13 ILE 100 far 0 99 0 - 4.8-8.3 HG2 ARG 103 - HG13 ILE 100 far 0 87 0 - 5.3-6.3 HB3 ARG 124 - HG13 ILE 100 far 0 90 0 - 7.5-11.7 Violated in 0 structures by 0.00 A. Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.33 A increased from 3.14 A): 2 out of 5 assignments used, quality = 1.00: * HB ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.1-3.2 3.2=100 HG2 ARG 123 + QD1 ILE 100 OK 47 99 58 83 2.2-5.1 2.5/2729=49, 3.9/3484=27, 1.8/3554=24, 2.5/4039=23...(7) HG2 ARG 103 - QD1 ILE 100 far 0 87 0 - 4.3-5.0 HB3 ARG 124 - QD1 ILE 100 far 0 90 0 - 5.3-8.3 HB3 GLU 53 - QD1 ILE 100 far 0 73 0 - 8.3-9.6 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 4 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 100 100 2.4-2.5 3.2=100 QD2 LEU 86 - HA VAL 88 far 0 89 0 - 7.6-8.3 QD1 LEU 93 - HA VAL 88 far 0 63 0 - 8.0-8.4 Violated in 0 structures by 0.00 A. Peak 638 from c13no.peaks (0.91, 0.91, 21.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG1 VAL 88 + QG1 VAL 88 OK 100 100 - 100 QG1 VAL 77 + QG1 VAL 77 OK 100 100 - 100 Peak 640 from c13no.peaks (1.11, 1.11, 24.39 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 88 + QG2 VAL 88 OK 100 100 - 100 Peak 648 from c13no.peaks (2.87, 2.87, 31.29 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 HIS 51 + HB3 HIS 51 OK 100 100 - 100 Peak 651 from c13no.peaks (2.87, 4.72, 54.22 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 100 100 2.7-2.8 3.0=100 HB3 CYS 49 - HA HIS 51 far 0 98 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 GLN 101 + HG2 GLN 101 OK 100 100 - 100 QG GLN 105 + QG GLN 105 OK 43 43 - 100 Peak 656 from c13no.peaks (3.56, 2.38, 34.43 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: * HA GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.2-2.4 434=97, 4089/1.8=68, 2.9/4109=51, 3501/3596=41...(26) HA GLN 101 - QG GLN 105 far 0 71 0 - 4.2-5.7 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 3 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 100 100 3.1-3.2 3.2=100 HA SER 79 - QG2 VAL 77 far 0 83 0 - 6.3-6.7 HB2 SER 79 - QG2 VAL 77 far 0 83 0 - 6.8-8.0 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 4 assignments used, quality = 0.97: * HA VAL 77 + QG1 VAL 77 OK 97 100 100 97 2.1-2.3 3.2=81, 3.0/2763=36, 265/2.1=32, ~1737=20...(13) HA PHE 47 - QG1 VAL 88 far 0 100 0 - 7.7-8.4 HA SER 79 - QG1 VAL 77 far 0 83 0 - 7.7-8.3 HB2 SER 79 - QG1 VAL 77 far 0 83 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 1 out of 1 assignment used, quality = 1.00: * HA VAL 88 + QG2 VAL 88 OK 100 100 100 100 2.3-2.4 3.2=96, 3.0/1121=48, 3.6/1138=32, 88/294=30...(13) Violated in 1 structures by 0.00 A. Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 100 100 2.4-2.5 3.2=100 HD3 PRO 40 - QG1 VAL 77 far 0 80 0 - 9.6-12.8 Violated in 0 structures by 0.00 A. Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 1 out of 9 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 100 100 2.3-2.4 2.3=100 HA2 GLY 94 - QQG VAL 104 far 0 98 0 - 5.7-6.1 HD2 PRO 97 - QQG VAL 104 far 0 81 0 - 6.3-7.0 HA3 GLY 110 - QQG VAL 104 far 0 78 0 - 6.3-6.7 HD3 PRO 112 - QQG VAL 104 far 0 98 0 - 7.5-8.2 HA GLU 113 - QQG VAL 104 far 0 100 0 - 7.9-8.5 HA LEU 62 - QQG VAL 104 far 0 90 0 - 9.1-10.2 HD3 PRO 58 - QQG VAL 104 far 0 87 0 - 9.1-10.0 HD2 PRO 126 - QQG VAL 104 far 0 71 0 - 9.9-14.3 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 7 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 100 100 2.4-2.5 3.0=100 HA PRO 112 + HB3 PHE 92 OK 68 95 93 78 3.7-4.5 108/2.4=39, 385/1.8=35, 3746/3237=25, ~152=18 HA ARG 46 - HB3 PHE 47 far 0 60 0 - 5.5-5.6 HA GLN 91 - HB3 PHE 92 far 0 76 0 - 5.8-6.0 HA GLN 91 - HB3 PHE 47 far 0 43 0 - 8.2-8.7 HA GLN 71 - HB3 PHE 47 far 0 57 0 - 9.0-9.9 HB3 SER 111 - HB3 PHE 92 far 0 100 0 - 9.5-10.3 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 1 assignment used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-2.7 4.1=100 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 1 assignment used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 100 100 2.3-2.9 4.1=100 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 1 assignment used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 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 4 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 100 100 2.2-2.9 3.0=100 HB3 LEU 87 - HA MET 83 far 0 68 0 - 7.5-8.7 QB GLN 91 - HA MET 83 far 0 81 0 - 9.7-10.5 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 3 assignments used, quality = 0.99: * HA THR 56 + QG2 THR 56 OK 99 100 100 99 3.1-3.2 3.2=99 HA GLU 53 - QG2 THR 56 far 0 83 0 - 4.3-4.7 HA ALA 55 - QG2 THR 56 far 0 68 0 - 5.0-5.3 Violated in 1 structures by 0.00 A. Peak 719 from c13no.peaks (1.17, 1.17, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 Peak 720 from c13no.peaks (1.62, 1.62, 27.95 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 Peak 721 from c13no.peaks (1.50, 1.50, 33.50 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 Peak 722 from c13no.peaks (1.74, 1.74, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD LYS 80 + QD LYS 80 OK 100 100 - 100 Peak 725 from c13no.peaks (2.98, 2.98, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE3 LYS 80 + HE3 LYS 80 OK 100 100 - 100 Peak 726 from c13no.peaks (3.08, 3.08, 42.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HE2 LYS 80 + HE2 LYS 80 OK 100 100 - 100 Peak 727 from c13no.peaks (3.79, 3.08, 42.52 ppm; 4.73 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HE2 LYS 80 OK 100 100 100 100 3.4-4.9 285=100, 741/2.5=78, 3.0/2868=69, 3.0/2871=69...(17) HA ARG 66 - HE2 LYS 80 far 0 97 0 - 8.1-11.0 HA LEU 84 - HE2 LYS 80 far 0 65 0 - 8.3-9.9 Violated in 4 structures by 0.02 A. Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HG3 ARG 78 - HA LYS 80 far 0 85 0 - 7.6-8.5 Violated in 0 structures by 0.00 A. Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 4.21 A increased from 3.75 A): 1 out of 2 assignments used, quality = 1.00: * HG3 LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-4.2 3.9=100 Violated in 3 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 1 assignment used, quality = 1.00: * HE3 LYS 80 + HA LYS 80 OK 100 100 100 100 4.6-4.9 744=90, 1.8/285=89, 2.5/741=87, 2863/283=78...(14) Violated in 0 structures by 0.00 A. Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.8-4.2 3.9=100 HA ARG 66 - HG3 LYS 80 far 0 97 0 - 6.9-9.8 HA LEU 84 - HG3 LYS 80 far 0 65 0 - 7.4-8.5 Violated in 0 structures by 0.00 A. Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.8-3.6 3.9=100 HA ARG 66 - HG2 LYS 80 far 0 97 0 - 6.7-9.3 HA LEU 84 - HG2 LYS 80 far 0 65 0 - 6.9-8.5 HD3 PRO 112 - HG2 LYS 80 far 0 90 0 - 9.9-13.8 Violated in 0 structures by 0.00 A. Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 1 out of 3 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.3-3.0 3.0=100 HA LEU 84 - HB3 LYS 80 far 0 65 0 - 5.5-7.3 HA ARG 66 - HB3 LYS 80 far 0 97 0 - 5.6-8.0 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 3 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.6 3.0=100 HA LEU 84 - HB2 LYS 80 far 0 65 0 - 5.5-7.7 HA ARG 66 - HB2 LYS 80 far 0 97 0 - 5.9-8.8 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 3 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 100 100 3.8-4.3 4.4=98, 3.0/289=83, 283/2.5=80, 285/2.5=60...(18) HA ARG 66 - QD LYS 80 far 0 97 0 - 7.1-9.0 HA LEU 84 - QD LYS 80 far 0 65 0 - 7.8-8.6 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 3 assignments used, quality = 1.00: * HA LYS 80 + HE3 LYS 80 OK 100 100 100 100 4.6-4.9 731=100, 285/1.8=93, 741/2.5=90, 283/2863=82...(14) HA ARG 66 - HE3 LYS 80 far 0 97 0 - 7.2-11.5 HA LEU 84 - HE3 LYS 80 far 0 65 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 745 from c13no.peaks (3.76, 3.76, 58.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 45 + HA LEU 45 OK 100 100 - 100 HA LEU 62 + HA LEU 62 OK 66 66 - 100 Peak 746 from c13no.peaks (1.39, 3.76, 58.37 ppm; 3.37 A): 2 out of 4 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 100 100 2.2-3.0 3.0=100 HG LEU 62 + HA LEU 62 OK 57 82 70 99 3.1-3.7 4.3=49, 2.1/779=49, 884/3.0=43, 150/3.0=30...(16) QB ALA 115 - HA LEU 62 far 0 71 0 - 6.8-7.8 HB3 LEU 93 - HA LEU 62 far 0 60 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 3 out of 6 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-3.0 3.0=100 QB ARG 48 + HA LEU 45 OK 44 65 100 67 2.7-3.3 3.2/1958=34, 3.9/759=23, 2.1/748=14, 5.8/103=14 QB LEU 84 - HA LEU 62 far 0 83 0 - 6.7-8.1 HG LEU 89 - HA LEU 62 far 0 54 0 - 9.2-10.7 HG2 ARG 70 - HA LEU 62 far 0 76 0 - 9.7-13.5 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 6 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 100 100 100 100 2.3-3.7 3.7=100 QG ARG 48 + HA LEU 45 OK 36 100 48 76 3.0-5.2 747/1958=38, 4.3/759=29, 1987/103=23, 6.5/673=17 QG ARG 66 - HA LEU 62 far 0 54 0 - 4.2-5.1 QB ALA 95 - HA LEU 62 far 0 82 0 - 5.9-7.7 QB ALA 43 - HA LEU 45 far 0 99 0 - 6.4-6.7 QB ALA 95 - HA LEU 45 far 0 100 0 - 9.9-10.5 Violated in 0 structures by 0.00 A. Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 4.25 A increased from 3.78 A): 1 out of 4 assignments used, quality = 1.00: * QD1 LEU 45 + HA LEU 45 OK 100 100 100 100 2.5-4.1 4.0=100 QD2 LEU 93 - HA LEU 62 far 0 58 0 - 7.3-9.2 QD1 LEU 89 - HA LEU 62 far 0 82 0 - 9.1-9.7 HG LEU 73 - HA LEU 45 far 0 63 0 - 9.4-13.3 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 6 assignments used, quality = 1.00: * QD2 LEU 45 + HA LEU 45 OK 99 100 100 99 2.0-3.3 764=76, 1942/3.0=33, 1955/3.6=26, ~1939=23...(18) QD1 LEU 65 + HA LEU 62 OK 47 54 100 88 1.7-2.1 2368=26, 906/3.6=22, 2361/4.0=22, 3.1/2356=14...(16) QD2 LEU 89 - HA LEU 62 far 0 79 0 - 7.1-7.8 QD1 LEU 87 - HA LEU 62 far 0 78 0 - 7.6-8.6 QD1 LEU 84 - HA LEU 62 far 0 78 0 - 8.5-9.6 QD1 LEU 87 - HA LEU 45 far 0 97 0 - 8.8-9.5 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 3 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 100 100 2.6-3.0 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 100 100 2.8-3.0 3.0=100 HA LEU 93 - HB2 LEU 62 far 0 96 0 - 7.7-11.1 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 2.2-3.0 3.0=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 3 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 100 100 2.3-3.7 3.7=100 HA LYS 80 - QG ARG 74 far 0 32 0 - 6.3-8.2 HA LEU 84 - QG ARG 74 far 0 60 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 4.18 A increased from 3.72 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.5-4.1 4.0=100 HA LEU 93 - QD1 LEU 89 far 0 56 0 - 5.4-7.4 HA3 GLY 94 - QD1 LEU 89 far 0 59 0 - 6.5-8.6 HA2 GLY 94 - QD1 LEU 89 far 0 36 0 - 6.7-8.9 HA LEU 84 - QD1 LEU 89 far 0 61 0 - 8.2-9.0 HA LEU 62 - QD1 LEU 89 far 0 47 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 3.44 A increased from 2.89 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 45 + QD2 LEU 45 OK 100 100 100 100 2.0-3.3 750=68, 3.0/1942=38, 3.6/1955=32, ~1939=29...(19) HA LEU 93 - QD2 LEU 89 far 0 94 0 - 4.2-5.0 HA3 GLY 94 - QD2 LEU 89 far 0 97 0 - 6.4-7.2 HA2 GLY 94 - QD2 LEU 89 far 0 67 0 - 6.5-7.3 HA LEU 62 - QD2 LEU 89 far 0 83 0 - 7.1-7.8 HA LEU 84 - QD2 LEU 89 far 0 98 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 1 out of 7 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.2-2.6 3.0=100 HA GLU 113 - HB3 LEU 62 poor 20 89 23 - 4.0-4.9 HA ARG 66 - HB3 LEU 62 far 0 85 0 - 5.5-6.6 HA LEU 93 - HB3 LEU 62 far 0 60 0 - 6.7-11.1 HD3 PRO 112 - HB3 LEU 62 far 0 71 0 - 7.4-8.3 HA LEU 84 - HB3 LEU 62 far 0 87 0 - 9.1-10.3 HA3 GLY 94 - HB3 LEU 62 far 0 73 0 - 9.9-13.9 Violated in 0 structures by 0.00 A. Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-3.2 3.1=100 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 5 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 100 100 3.1-3.7 4.3=100 HA GLU 113 + HG LEU 62 OK 79 89 90 100 2.1-4.8 3837/2.1=74, 3836/2.1=69, 3.6/3840=41, ~2316=38...(10) HD3 PRO 112 - HG LEU 62 far 0 71 0 - 6.5-8.8 HA ARG 66 - HG LEU 62 far 0 85 0 - 7.5-9.0 HA LEU 93 - HG LEU 62 far 0 60 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 62 + QD1 LEU 62 OK 97 100 98 100 2.5-3.9 4.0=75, 147/2.1=71, 3.0/889=51, 145/2.1=34...(18) HA GLU 113 + QD1 LEU 62 OK 89 89 100 100 1.9-3.5 3837=67, 3836/2.1=47, 3842/1619=47, 2.9/1274=35...(19) HD3 PRO 112 - QD1 LEU 62 far 0 71 0 - 5.4-6.8 HA LEU 93 - QD1 LEU 62 far 0 60 0 - 6.3-7.9 HA ARG 66 - QD1 LEU 62 far 0 85 0 - 6.7-7.7 HA LEU 84 - QD1 LEU 62 far 0 87 0 - 8.9-10.2 HA3 GLY 94 - QD1 LEU 62 far 0 73 0 - 9.4-11.0 HA2 GLY 94 - QD1 LEU 62 far 0 99 0 - 9.7-11.4 HA VAL 104 - QD1 LEU 62 far 0 90 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 2 out of 9 assignments used, quality = 1.00: * HA LEU 62 + QD2 LEU 62 OK 100 100 100 100 1.8-2.2 147=73, 3.0/2313=40, 2368/2361=29, 778/2.1=27...(24) HA GLU 113 + QD2 LEU 62 OK 26 89 30 98 2.4-4.0 3837/2.1=40, 3836=36, 3842/1618=30, 2.9/2316=27...(19) HD3 PRO 112 - QD2 LEU 62 far 0 71 0 - 4.8-5.5 HA ARG 66 - QD2 LEU 62 far 0 85 0 - 5.1-6.2 HA LEU 93 - QD2 LEU 62 far 0 60 0 - 6.2-6.9 HA LEU 84 - QD2 LEU 62 far 0 87 0 - 7.2-8.0 HA3 GLY 94 - QD2 LEU 62 far 0 73 0 - 8.6-9.3 HA2 GLY 94 - QD2 LEU 62 far 0 99 0 - 9.2-9.8 HA LYS 80 - QD2 LEU 62 far 0 98 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 1 out of 8 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 100 100 3.2-3.2 3.1=100 QB LEU 84 - QD2 LEU 62 far 0 100 0 - 5.4-6.2 HG LEU 89 - QD2 LEU 62 far 0 81 0 - 5.6-7.0 HG3 PRO 109 - QD2 LEU 62 far 0 100 0 - 7.2-7.8 HG2 ARG 70 - QD2 LEU 62 far 0 99 0 - 8.8-12.1 HB2 LEU 86 - QD2 LEU 62 far 0 96 0 - 9.3-10.4 QD LYS 80 - QD2 LEU 62 far 0 97 0 - 9.5-11.2 QE MET 83 - QD2 LEU 62 far 0 81 0 - 9.9-11.1 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 2 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 100 100 2.6-3.4 4.3=100 HA LEU 89 - HG LEU 65 far 0 87 0 - 6.2-9.2 Violated in 0 structures by 0.00 A. Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 1 out of 3 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 44 - HG LEU 65 far 0 99 0 - 9.8-13.1 Violated in 0 structures by 0.00 A. Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 4.08 A increased from 3.84 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 100 100 3.5-3.9 3.7=100 HA LEU 89 - QD1 LEU 65 far 0 87 0 - 4.8-5.8 HA ALA 116 - QD1 LEU 65 far 0 99 0 - 6.9-7.5 HA ALA 115 - QD1 LEU 65 far 0 85 0 - 9.0-9.7 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 3 assignments used, quality = 1.00: * HA LEU 65 + QD2 LEU 65 OK 100 100 100 100 1.8-2.6 168=87, 166/2.1=54, 3.0/2408=43, 2386/2404=31...(16) HA LEU 89 - QD2 LEU 65 far 0 87 0 - 5.7-7.3 HA ALA 116 - QD2 LEU 65 far 0 99 0 - 9.2-9.8 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 3 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.0 3.0=100 HA ALA 43 - HB3 LEU 68 far 0 83 0 - 4.8-6.1 HA ALA 42 - HB3 LEU 68 far 0 99 0 - 9.4-10.5 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 7 assignments used, quality = 0.98: * HA LEU 68 + HG LEU 68 OK 98 100 98 100 2.6-3.6 194=100, 196/2.1=82, 195/2.1=67, 3.0/2528=41...(13) HA3 GLY 39 - QG PRO 38 far 15 99 15 - 3.7-4.8 HA ALA 43 - HG LEU 68 far 2 83 3 - 4.0-5.7 HA ALA 43 - QG PRO 38 far 0 81 0 - 4.9-8.4 HA ALA 42 - QG PRO 38 far 0 97 0 - 5.7-6.9 HA LEU 68 - QG PRO 38 far 0 99 0 - 6.8-12.2 HA ALA 42 - HG LEU 68 far 0 99 0 - 8.3-10.4 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 4 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 100 100 3.1-3.9 3.9=100 HA ALA 43 - QD1 LEU 68 far 10 83 13 - 4.0-5.6 HA ALA 42 - QD1 LEU 68 far 0 99 0 - 7.7-9.2 HA GLU 85 - QD1 LEU 68 far 0 99 0 - 8.5-11.4 Violated in 0 structures by 0.00 A. Peak 807 from c13no.peaks (0.97, 0.97, 22.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 Peak 809 from c13no.peaks (4.07, 0.97, 22.78 ppm; 2.92 A): 2 out of 5 assignments used, quality = 0.99: * HA LEU 68 + QD2 LEU 68 OK 98 100 100 98 1.7-2.3 196=73, 194/2.1=41, 195/2.1=38, 3.0/2534=30...(17) HA ALA 43 + QD2 LEU 68 OK 51 83 80 77 2.4-3.3 2.1/2504=49, 1582=26, 1584/2505=20, ~1528=14...(6) HA ALA 42 - QD2 LEU 68 far 0 99 0 - 6.3-7.3 HA3 GLY 39 - QD2 LEU 68 far 0 100 0 - 7.7-9.7 HA GLU 85 - QD2 LEU 68 far 0 99 0 - 9.9-12.0 Violated in 0 structures by 0.00 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; 3.72 A increased from 3.51 A): 2 out of 3 assignments used, quality = 1.00: * HA LEU 84 + HG LEU 84 OK 100 100 100 100 2.4-3.7 3.7=100 HA LYS 80 + HG LEU 84 OK 22 65 43 80 2.4-5.4 2861/2.1=35, ~2860=26, ~2849=25, 387/3022=20...(9) HA LEU 62 - HG LEU 84 far 0 87 0 - 7.9-10.1 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 3 assignments used, quality = 0.98: * HA LEU 84 + QD1 LEU 84 OK 96 100 100 96 1.8-2.4 318=43, 3.0/1080=41, 2940/2997=26, ~321=25...(16) HA LYS 80 + QD1 LEU 84 OK 56 65 100 85 1.9-2.5 3.0/2860=23, 1639/1636=22, 3.0/2849=21, 2861=20...(12) HA LEU 62 - QD1 LEU 84 far 0 87 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 819 from c13no.peaks (1.34, 1.34, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 86 + HB3 LEU 86 OK 100 100 - 100 Peak 821 from c13no.peaks (4.19, 1.34, 41.68 ppm; 3.96 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.6-3.0 2.9=100 Violated in 0 structures by 0.00 A. Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG LEU 86 + HG LEU 86 OK 100 100 - 100 HG2 ARG 123 + HG2 ARG 123 OK 77 77 - 100 HG2 ARG 103 + HG2 ARG 103 OK 36 36 - 100 Peak 823 from c13no.peaks (0.67, 0.67, 25.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 86 + QD1 LEU 86 OK 100 100 - 100 Peak 825 from c13no.peaks (4.19, 0.67, 25.37 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.8-3.9 3.6=100 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; 2.87 A): 1 out of 5 assignments used, quality = 0.98: * HA LEU 86 + QD2 LEU 86 OK 98 100 100 98 1.9-2.2 339=80, 337/2.1=50, 3.0/3077=35, 3.6/1105=21...(10) HA ARG 103 - QD2 LEU 122 far 0 75 0 - 4.5-5.3 HA LEU 118 - QD2 LEU 122 far 0 78 0 - 5.9-6.1 HA PRO 98 - QD2 LEU 122 far 0 40 0 - 7.8-8.2 HA3 GLY 57 - QD2 LEU 122 far 0 62 0 - 9.4-10.8 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 2 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 2 out of 7 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 100 100 100 100 2.7-3.2 337=100, 827/2.1=84, 3.0/3075=43, ~3055=33...(10) HA ARG 103 + HG2 ARG 103 OK 62 62 100 100 3.6-3.9 3.8=88, 3544/1.8=75, 445/2.5=55, 3.0/448=48...(14) HA3 GLY 57 - HG2 ARG 123 far 0 73 0 - 6.4-8.5 HA LEU 118 - HG2 ARG 103 far 0 65 0 - 6.4-8.5 HA LEU 118 - HG2 ARG 123 far 0 90 0 - 6.8-8.5 HA PRO 98 - HG2 ARG 103 far 0 32 0 - 8.8-10.1 HA ARG 103 - HG2 ARG 123 far 0 87 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 834 from c13no.peaks (1.69, 1.69, 42.26 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 87 + HB3 LEU 87 OK 100 100 - 100 Peak 835 from c13no.peaks (4.50, 1.69, 42.26 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 100 100 2.2-2.2 3.0=100 HA GLU 41 - HB3 LEU 87 far 0 60 0 - 9.8-10.8 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 6 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 100 100 3.2-3.2 3.1=100 QD1 LEU 84 - HB3 LEU 87 far 0 100 0 - 6.4-7.3 QD1 LEU 65 - HB3 LEU 87 far 0 93 0 - 6.6-7.7 QD2 LEU 89 - HB3 LEU 87 far 0 100 0 - 8.0-8.5 QD2 LEU 45 - HB3 LEU 87 far 0 97 0 - 8.0-10.2 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 4 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 100 100 2.2-2.2 3.0=100 QB GLN 91 + HA LEU 87 OK 52 100 100 52 3.7-4.2 5.4/3204=27, 6.1/407=25, 3218/3.9=13 HB3 MET 83 - HA LEU 87 far 0 68 0 - 7.8-10.0 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 2 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 100 100 3.9-4.1 4.3=100 HA GLU 41 - HG LEU 87 far 0 60 0 - 8.8-9.6 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 2 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 100 100 3.5-3.6 3.9=100 HA GLU 41 - QD1 LEU 87 far 0 60 0 - 8.8-9.7 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 2 assignments used, quality = 0.99: * HA LEU 87 + QD2 LEU 87 OK 99 100 100 99 2.2-2.6 3.9=52, 348/2.1=48, 3.0/3091=43, 347/2.1=40...(14) HA GLU 41 - QD2 LEU 87 far 0 60 0 - 8.4-9.2 Violated in 0 structures by 0.00 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 6 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-2.6 2.9=100 HA GLN 82 - HB3 LEU 89 far 0 89 0 - 8.0-8.6 HA ALA 115 - HB3 LEU 89 far 0 100 0 - 8.7-9.2 HA LEU 65 - HB3 LEU 89 far 0 87 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 1 out of 3 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.1-3.1 3.1=100 HG LEU 73 -?HB3 LEU 73 poor 17 31 100 57 2.7-3.0 2.1/1781=56 QD2 LEU 93 - HB3 LEU 89 far 0 87 0 - 5.9-7.0 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 8 assignments used, quality = 0.97: * HA LEU 89 + QD2 LEU 89 OK 97 100 100 97 1.8-2.0 365=71, 2.9/3184=46, 859/2.1=39, 3.0/3198=29...(10) HA ALA 115 - QD2 LEU 89 far 0 100 0 - 4.9-5.3 HA ALA 116 - QD2 LEU 89 far 0 97 0 - 6.5-7.0 QD PRO 38 - QD2 LEU 45 far 0 96 0 - 8.5-11.9 HA GLN 59 - QD2 LEU 89 far 0 83 0 - 8.8-9.5 HA GLN 82 - QD2 LEU 89 far 0 89 0 - 8.9-9.7 HA LEU 65 - QD2 LEU 89 far 0 87 0 - 9.3-10.3 QA GLY 106 - QD2 LEU 89 far 0 90 0 - 9.7-10.1 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; 3.86 A increased from 3.63 A): 1 out of 6 assignments used, quality = 1.00: * HA LEU 89 + QD1 LEU 89 OK 100 100 100 100 3.5-3.8 364=99, 856/2.1=90, 3.0/3196=49, ~3184=39...(7) HA ALA 115 - QD1 LEU 89 far 0 100 0 - 6.5-7.3 QD PRO 38 - QD1 LEU 45 far 0 58 0 - 6.8-10.1 HA GLN 82 - QD1 LEU 89 far 0 89 0 - 7.2-9.1 HA ALA 116 - QD1 LEU 89 far 0 97 0 - 8.9-9.5 QA GLY 106 - QD1 LEU 89 far 0 90 0 - 9.9-10.7 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 4 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 100 100 3.0-3.5 3.7=100 HA ALA 115 - HG LEU 89 far 0 100 0 - 7.1-8.4 HA GLN 82 - HG LEU 89 far 0 89 0 - 8.9-11.0 HA ALA 116 - HG LEU 89 far 0 97 0 - 9.1-10.6 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 7 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 100 100 2.4-2.6 2.9=100 HB3 LEU 62 - HA LEU 89 far 0 85 0 - 5.8-8.3 HB3 LEU 65 - HA LEU 89 far 0 90 0 - 6.3-7.6 HB3 LEU 86 - HA GLN 82 far 0 81 0 - 6.9-8.3 HB3 LEU 89 - HA GLN 82 far 0 83 0 - 8.0-8.6 HB3 LEU 86 - HA LEU 89 far 0 100 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 869 from c13no.peaks (1.37, 1.37, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 93 + HB3 LEU 93 OK 100 100 - 100 Peak 871 from c13no.peaks (3.75, 1.37, 41.68 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HA3 GLY 94 - HB3 LEU 93 far 0 100 0 - 4.3-5.0 HA LEU 62 - HB3 LEU 93 far 0 60 0 - 9.6-11.6 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 4 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 100 100 100 100 2.8-3.1 389=100, 881/2.1=85, 877/2.1=70, 3.0/3285=47...(19) HA3 GLY 94 - HG LEU 93 far 0 100 0 - 5.8-6.9 HA LEU 84 - QG PRO 75 far 0 92 0 - 5.9-7.2 HA LEU 62 - HG LEU 93 far 0 60 0 - 9.0-12.2 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 3 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 100 100 2.5-3.0 2.9=100 HG LEU 62 - HA LEU 93 far 0 73 0 - 8.4-9.5 HB3 LEU 65 - HA LEU 93 far 0 83 0 - 9.7-10.8 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 3 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.7-3.8 3.9=98, 881/2.1=86, 2.9/3271=76, 389/2.1=72...(17) HA3 GLY 94 - QD1 LEU 93 far 0 100 0 - 6.0-6.2 HA LEU 62 - QD1 LEU 93 far 0 60 0 - 9.0-10.0 Violated in 0 structures by 0.00 A. Peak 879 from c13no.peaks (0.80, 0.80, 23.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 Peak 881 from c13no.peaks (3.75, 0.80, 23.98 ppm; 3.24 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 93 + QD2 LEU 93 OK 100 100 100 100 1.9-2.1 391=97, 389/2.1=50, 877/2.1=48, 3332/3318=47...(20) HA3 GLY 94 - QD2 LEU 93 far 0 100 0 - 6.0-6.3 HA LEU 62 - QD2 LEU 93 far 0 60 0 - 7.3-9.2 Violated in 0 structures by 0.00 A. Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 4.30 A increased from 3.62 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD1 LEU 118 OK 100 100 100 100 4.1-4.1 3.8=100 HA ARG 103 - QD1 LEU 118 far 0 97 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 3.44 A increased from 2.75 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + QD2 LEU 118 OK 100 100 100 100 3.3-3.5 530=91, 528/2.1=60, 2.9/3916=52, ~3921=27...(11) HA ARG 103 - QD2 LEU 118 far 0 97 0 - 7.8-8.4 Violated in 2 structures by 0.00 A. Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 118 + HG LEU 118 OK 100 100 100 100 3.6-3.6 528=100, 887/2.1=81, 2.9/3912=65, ~3916=37...(11) HA ARG 103 - HG LEU 118 far 0 97 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 100 100 3.0-3.1 3.1=100 QB ALA 102 - QD2 LEU 118 far 0 83 0 - 9.1-9.5 Violated in 0 structures by 0.00 A. Peak 891 from c13no.peaks (1.57, 1.57, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 122 + HB3 LEU 122 OK 100 100 - 100 Peak 893 from c13no.peaks (4.31, 1.57, 42.42 ppm; 3.40 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.3-2.4 3.0=100 HA ARG 123 - HB3 LEU 122 far 0 90 0 - 4.1-5.1 HA GLN 107 - HB3 LEU 122 far 0 89 0 - 9.4-10.7 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 2 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 100 100 100 100 2.5-3.7 563=94, 564/2.1=81, 3.0/1324=79, 3.6/3989=49...(18) HA ARG 123 + HG LEU 122 OK 81 90 90 100 3.7-4.4 934/2.1=92, 2.9/3989=56, ~1302=38, ~3992=34...(14) 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 2 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HB3 LEU 96 far 0 71 0 - 7.8-10.3 Violated in 0 structures by 0.00 A. Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.6-2.8 3.0=100 HA GLU 90 - HB3 LEU 96 far 0 60 0 - 9.3-10.0 HD2 PRO 58 - HB3 LEU 96 far 0 71 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 904 from c13no.peaks (0.92, 0.92, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 96 + HB3 LEU 96 OK 100 100 - 100 Peak 905 from c13no.peaks (0.54, 0.92, 41.54 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-2.5 3.2=100 Violated in 0 structures by 0.00 A. Peak 907 from c13no.peaks (1.54, 1.54, 41.54 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 Peak 908 from c13no.peaks (-0.07, 0.92, 41.54 ppm; 4.28 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.2-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 LEU 122 - HB3 LEU 96 far 0 68 0 - 7.8-10.5 QB ALA 61 - HB3 LEU 96 far 0 85 0 - 7.9-8.5 Violated in 0 structures by 0.00 A. Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.4-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.1-2.4 3.2=100 Violated in 0 structures by 0.00 A. Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HA GLU 90 - HB2 LEU 96 far 0 60 0 - 7.8-8.3 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 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.8-3.8 3.8=100 Violated in 0 structures by 0.00 A. Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 100 100 3.8-3.8 3.8=100 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 5 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 100 100 2.6-2.8 3.0=100 QG2 ILE 100 - HA LEU 96 far 0 83 0 - 4.6-4.9 QD1 LEU 93 - HA LEU 96 far 0 92 0 - 7.7-8.0 QD1 LEU 118 - HA LEU 96 far 0 96 0 - 8.0-8.6 QG1 VAL 88 - HA LEU 96 far 0 95 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 100 100 2.5-2.7 3.7=100 QB ALA 61 - HA LEU 96 far 0 85 0 - 6.2-6.9 HB2 LEU 122 - HA LEU 96 far 0 68 0 - 8.9-12.1 Violated in 0 structures by 0.00 A. Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 1 out of 2 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 100 100 2.9-3.0 3.0=100 HB3 LEU 122 - HA LEU 96 far 0 71 0 - 9.0-11.9 Violated in 0 structures by 0.00 A. Peak 921 from c13no.peaks (4.07, 4.07, 53.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 96 + HA LEU 96 OK 100 100 - 100 Peak 923 from c13no.peaks (1.87, 1.87, 25.04 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 96 + HG LEU 96 OK 100 100 - 100 Peak 924 from c13no.peaks (4.07, 1.87, 25.04 ppm; 4.80 A): 1 out of 3 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 100 100 2.5-2.7 3.7=100 HD2 PRO 58 - HG LEU 96 far 0 71 0 - 7.6-8.6 HA GLU 90 - HG LEU 96 far 0 60 0 - 8.4-10.7 Violated in 0 structures by 0.00 A. Peak 926 from c13no.peaks (0.54, 0.54, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 96 + QD1 LEU 96 OK 100 100 - 100 Peak 927 from c13no.peaks (4.07, 0.54, 26.34 ppm; 4.22 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 100 100 3.8-3.8 3.8=100 HD2 PRO 58 - QD1 LEU 96 far 0 71 0 - 6.7-7.5 HA GLU 90 - QD1 LEU 96 far 0 60 0 - 6.8-7.7 HA GLU 114 - QD1 LEU 96 far 0 81 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 1 out of 4 assignments used, quality = 0.99: * HA LEU 96 + QD2 LEU 96 OK 99 100 100 99 1.9-2.1 3.8=67, 3.8/1751=37, 3.0/1189=37, 3.8/3327=34...(18) HD2 PRO 58 - QD2 LEU 96 far 0 71 0 - 5.6-6.4 HA GLU 90 - QD2 LEU 96 far 0 60 0 - 7.3-9.2 HA GLU 114 - QD2 LEU 96 far 0 81 0 - 9.2-10.0 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 1 assignment used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 4.11 A increased from 3.46 A): 1 out of 4 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 100 100 100 100 3.8-4.1 4.0=100 HA ARG 123 - QD1 LEU 122 far 0 90 0 - 4.9-5.4 HA GLN 107 - QD1 LEU 122 far 0 89 0 - 6.6-7.8 HA ARG 108 - QD1 LEU 122 far 0 100 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.93 A increased from 2.75 A): 1 out of 6 assignments used, quality = 0.72: HA ARG 123 + QD2 LEU 122 OK 72 90 95 84 2.4-2.9 2.9/1302=35, 897/2.1=16, ~3989=16, 5.3/565=16...(13) ! HA LEU 122 - QD2 LEU 122 far 5 100 5 - 2.4-3.6 HB2 SER 111 - QD2 LEU 86 far 0 78 0 - 7.2-9.0 HA2 GLY 110 - QD2 LEU 86 far 0 38 0 - 7.7-8.5 HA GLN 107 - QD2 LEU 122 far 0 89 0 - 8.8-9.9 HA ARG 108 - QD2 LEU 122 far 0 100 0 - 9.5-10.3 Violated in 2 structures by 0.23 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: * HA3 GLY 94 + HA3 GLY 94 OK 100 100 - 100 Peak 943 from c13no.peaks (3.79, 3.76, 46.54 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 100 100 1.8-1.8 1.8=100 HA LEU 93 - HA2 GLY 94 far 0 100 0 - 4.7-4.8 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: * HA2 GLY 57 + HA2 GLY 57 OK 100 100 - 100 Peak 948 from c13no.peaks (4.21, 4.42, 45.43 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 53 - HA2 GLY 57 far 0 71 0 - 6.9-7.2 HA GLU 60 - HA2 GLY 57 far 0 92 0 - 7.2-7.6 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: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 100 100 1.8-1.8 1.8=100 HA PRO 126 - HA3 GLY 57 far 0 93 0 - 9.5-18.9 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: * HA3 GLY 57 + HA3 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: * HA2 GLY 39 + HA2 GLY 39 OK 100 100 - 100 Peak 954 from c13no.peaks (4.06, 4.21, 46.72 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 HA ALA 42 - HA2 GLY 39 far 0 100 0 - 6.7-7.6 HA ALA 43 - HA2 GLY 39 far 0 92 0 - 7.8-9.0 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 1 assignment used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 100 100 1.8-1.8 1.8=100 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: * HA3 GLY 39 + HA3 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 2 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 40 far 0 97 0 - 9.8-11.8 Violated in 0 structures by 0.00 A. Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 2 out of 4 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 95 97 100 97 5.3-5.6 41/42=88, 2068/46=75, 2070/110=5 HA LEU 96 - HA PRO 58 far 0 71 0 - 7.2-8.0 HA ALA 63 - HA PRO 58 far 0 97 0 - 8.6-9.7 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 5 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 HA GLU 54 - HA PRO 58 far 0 90 0 - 5.0-5.4 HD2 PRO 97 - HA PRO 58 far 0 100 0 - 7.6-8.5 HA GLU 113 - HA PRO 58 far 0 89 0 - 7.6-8.1 QA GLY 128 - HA PRO 58 far 0 76 0 - 8.8-22.5 Violated in 0 structures by 0.00 A. Peak 982 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 983 from c13no.peaks (3.81, 2.19, 27.95 ppm; 3.22 A): 2 out of 7 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HD3 PRO 98 + HG2 PRO 98 OK 50 50 100 100 3.0-3.0 2.3=100 QA GLY 128 - HG3 PRO 58 far 0 76 0 - 5.5-21.3 QA GLY 128 - HG2 PRO 98 far 0 45 0 - 5.7-22.3 HA GLU 54 - HG3 PRO 58 far 0 90 0 - 6.6-7.0 HA GLU 113 - HG3 PRO 58 far 0 89 0 - 6.9-7.5 HD2 PRO 97 - HG2 PRO 98 far 0 68 0 - 7.3-7.3 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 5 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 HA LEU 96 - HG2 PRO 98 far 0 41 0 - 8.6-8.7 HA GLU 114 - HG3 PRO 58 far 0 100 0 - 8.6-8.9 HA TYR 52 - HG3 PRO 58 far 0 97 0 - 9.1-9.4 HA ALA 63 - HG3 PRO 58 far 0 97 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 100 100 3.9-3.9 3.8=100 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 4 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HB VAL 119 - HD2 PRO 58 far 0 98 0 - 4.4-5.0 QG GLU 54 - HD2 PRO 58 far 0 100 0 - 4.6-6.3 HG2 PRO 97 - HD2 PRO 58 far 0 76 0 - 8.9-10.0 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 1 assignment used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.0-3.0 2.3=100 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 3 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 HB3 SER 79 - HA PRO 75 far 0 100 0 - 6.4-7.1 HA GLN 71 - HA PRO 75 far 0 81 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 QD ARG 74 - HA PRO 75 far 4 89 5 - 4.7-7.3 HD3 ARG 70 - HA PRO 75 far 2 93 3 - 5.2-8.1 Violated in 0 structures by 0.00 A. Peak 1001 from c13no.peaks (4.00, 4.00, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 75 + HD2 PRO 75 OK 100 100 - 100 Peak 1002 from c13no.peaks (3.18, 3.18, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 75 + HD3 PRO 75 OK 100 100 - 100 Peak 1005 from c13no.peaks (4.35, 3.18, 51.25 ppm; 3.86 A): 1 out of 1 assignment used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 100 100 3.6-3.6 3.6=100 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 1 assignment used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 100 100 4.1-4.1 3.6=100 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 2 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 100 100 2.9-2.9 2.9=100 HG3 PRO 40 - HD3 PRO 75 far 0 78 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 2 out of 5 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 96 99 98 100 2.4-3.9 2.5/2688=57, 2.5/2678=53, 2583=47, 2573/2680=43...(15) QB GLU 76 - HD3 PRO 75 far 0 100 0 - 5.6-6.3 QB GLN 82 - HD3 PRO 75 far 0 96 0 - 7.2-8.7 HB2 GLU 81 - HD3 PRO 75 far 0 65 0 - 9.1-10.5 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 1 assignment used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 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 4 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 100 100 3.9-4.0 3.8=100 HB2 ARG 108 - HA PRO 109 far 2 92 3 - 4.9-5.8 HG LEU 89 - HA PRO 109 far 0 89 0 - 7.4-9.1 HG3 ARG 103 - HA PRO 109 far 0 100 0 - 9.4-13.6 Violated in 0 structures by 0.00 A. Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1019 from c13no.peaks (3.66, 3.66, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 Peak 1020 from c13no.peaks (3.60, 3.60, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 109 + HD3 PRO 109 OK 100 100 - 100 Peak 1025 from c13no.peaks (1.89, 1.89, 32.18 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 109 + HB3 PRO 109 OK 100 100 - 100 Peak 1027 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 PRO 109 + HG2 PRO 109 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 Peak 1029 from c13no.peaks (1.75, 1.75, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 Peak 1031 from c13no.peaks (4.13, 4.13, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 Peak 1032 from c13no.peaks (3.81, 3.81, 51.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 Peak 1035 from c13no.peaks (3.81, 3.98, 66.42 ppm; 4.16 A): 1 out of 8 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 far 0 99 0 - 4.7-4.8 HA LEU 62 - HA PRO 112 far 0 71 0 - 6.2-6.9 HA3 GLY 110 - HA PRO 112 far 0 95 0 - 7.9-8.0 HA ARG 66 - HA PRO 112 far 0 99 0 - 8.8-9.9 HA2 GLY 94 - HA PRO 112 far 0 87 0 - 9.4-10.2 HA GLU 81 - HA PRO 112 far 0 65 0 - 9.5-10.1 HA VAL 104 - HA PRO 112 far 0 98 0 - 9.8-10.9 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 1 assignment used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 100 100 4.1-4.1 3.6=100 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 6 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 LEU 93 - HA PRO 112 far 0 78 0 - 4.4-7.3 HB3 PRO 109 - HA PRO 112 far 0 78 0 - 5.3-5.7 HB3 GLU 113 - HA PRO 112 far 0 97 0 - 6.5-6.6 QB ALA 61 - HA PRO 112 far 0 92 0 - 6.8-7.5 HG LEU 118 - HA PRO 112 far 0 68 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HG2 GLN 91 - HA PRO 112 far 0 90 0 - 8.9-10.1 Violated in 0 structures by 0.00 A. Peak 1040 from c13no.peaks (1.91, 1.91, 32.80 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 Peak 1041 from c13no.peaks (2.10, 1.91, 32.80 ppm; 3.21 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 85 - HB3 PRO 112 far 0 71 0 - 4.2-5.1 QB GLU 114 - HB3 PRO 112 far 0 90 0 - 6.8-7.2 HG2 PRO 109 - HB3 PRO 112 far 0 99 0 - 7.1-8.1 HB3 PRO 58 - HB3 PRO 112 far 0 76 0 - 9.3-10.2 QB GLN 59 - HB3 PRO 112 far 0 96 0 - 9.8-10.5 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 6 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA PHE 92 - HB3 PRO 112 far 0 95 0 - 5.7-6.4 HB3 SER 111 - HB3 PRO 112 far 0 93 0 - 6.7-6.9 HA GLN 91 - HB3 PRO 112 far 0 97 0 - 7.4-8.0 HA GLN 59 - HB3 PRO 112 far 0 73 0 - 8.4-9.2 HA GLN 82 - HB3 PRO 112 far 0 65 0 - 9.3-10.6 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 6 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 100 100 4.0-4.0 3.8=100 HB3 SER 111 - HG2 PRO 112 far 0 93 0 - 5.8-6.5 HA GLN 82 - HG2 PRO 112 far 0 65 0 - 7.1-8.6 HA PHE 92 - HG2 PRO 112 far 0 95 0 - 7.8-8.6 HA GLN 91 - HG2 PRO 112 far 0 97 0 - 8.9-9.8 HA GLN 59 - HG2 PRO 112 far 0 73 0 - 9.2-10.0 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 2 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 69 - HG3 PRO 112 far 0 63 0 - 8.6-10.0 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 5 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.9-3.9 3.8=100 HB3 SER 111 - HG3 PRO 112 far 0 93 0 - 5.3-5.7 HA GLN 82 - HG3 PRO 112 far 0 65 0 - 7.9-9.4 HA GLN 59 - HG3 PRO 112 far 0 73 0 - 8.1-8.8 HA PHE 92 - HG3 PRO 112 far 0 95 0 - 8.3-9.0 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 4 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 - 4.7-10.7 HB2 ARG 103 - HA PRO 126 far 0 93 0 - 7.0-17.1 HB3 PRO 98 - HA PRO 126 far 0 99 0 - 8.9-22.5 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 3 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 4 78 5 - 3.7-14.7 HB2 GLU 125 - HA PRO 126 far 0 98 0 - 4.7-6.1 Violated in 0 structures by 0.00 A. Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 100 100 1.8-1.8 1.8=100 QG GLU 99 - HB3 PRO 126 far 0 68 0 - 4.2-15.9 QB GLN 107 - HB2 PRO 109 far 0 90 0 - 4.2-5.1 QG GLU 125 - HB3 PRO 126 far 0 99 0 - 4.6-7.1 HG2 PRO 97 - HB3 PRO 126 far 0 63 0 - 7.1-18.3 QB GLN 107 - HB3 PRO 126 far 0 95 0 - 8.2-19.0 Violated in 0 structures by 0.00 A. Peak 1062 from c13no.peaks (1.98, 1.98, 32.16 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 HB2 PRO 109 + HB2 PRO 109 OK 95 95 - 100 Peak 1064 from c13no.peaks (2.07, 2.07, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG PRO 126 + QG PRO 126 OK 100 100 - 100 Peak 1066 from c13no.peaks (3.82, 2.07, 27.63 ppm; 3.23 A): 1 out of 5 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 - 3.4-6.8 HA GLU 54 - QG PRO 126 far 0 98 0 - 7.5-16.7 HA VAL 104 - QG PRO 126 far 0 71 0 - 8.7-18.2 HD2 PRO 97 - QG PRO 126 far 0 100 0 - 9.7-18.3 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 8 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 89 - HB2 PRO 112 far 0 87 0 - 5.9-6.2 HG3 GLU 114 - HB2 PRO 112 far 0 86 0 - 6.8-7.9 HG3 GLU 85 - HB2 PRO 112 far 0 83 0 - 7.4-8.6 HG2 PRO 40 - HB3 PRO 38 far 0 100 0 - 7.7-9.1 HB VAL 119 - HB2 PRO 112 far 0 86 0 - 9.3-11.2 HB2 GLN 64 - HB2 PRO 112 far 0 73 0 - 9.3-10.5 HG2 PRO 58 - HB2 PRO 112 far 0 85 0 - 9.8-10.8 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 2 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 100 100 2.7-2.7 2.3=100 HA LEU 87 - HB2 PRO 112 far 0 53 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1075 from c13no.peaks (2.08, 2.08, 32.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 38 + HB3 PRO 38 OK 100 100 - 100 HB2 PRO 112 + HB2 PRO 112 OK 70 70 - 100 Peak 1077 from c13no.peaks (2.04, 2.04, 26.98 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG PRO 38 + QG PRO 38 OK 100 100 - 100 HG LEU 68 + HG LEU 68 OK 98 98 - 100 Peak 1079 from c13no.peaks (3.93, 3.93, 51.25 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD PRO 38 + QD PRO 38 OK 100 100 - 100 Peak 1081 from c13no.peaks (3.83, 4.16, 66.36 ppm; 4.40 A): 1 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 100 100 3.6-3.6 3.6=100 QA GLY 128 - HA PRO 98 far 0 100 0 - 6.7-22.7 HD2 PRO 97 - HA PRO 98 far 0 89 0 - 7.1-7.1 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 3 assignments used, quality = 1.00: * HG3 PRO 98 + HA PRO 98 OK 100 100 100 100 4.0-4.0 3.8=100 HG3 PRO 97 - HA PRO 98 far 0 100 0 - 5.5-6.8 QB GLN 105 - HA PRO 98 far 0 99 0 - 7.3-8.9 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 4 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 100 100 2.3-2.3 2.3=100 HB2 ARG 103 - HA PRO 98 far 0 99 0 - 7.4-8.4 HG LEU 93 - HA PRO 98 far 0 99 0 - 9.0-12.0 HB VAL 104 - HA PRO 98 far 0 76 0 - 9.4-9.8 Violated in 0 structures by 0.00 A. Peak 1087 from c13no.peaks (3.90, 3.90, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 98 + HD2 PRO 98 OK 100 100 - 100 Peak 1089 from c13no.peaks (3.83, 3.83, 50.93 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HD3 PRO 98 + HD3 PRO 98 OK 100 100 - 100 HD2 PRO 40 + HD2 PRO 40 OK 93 93 - 100 HD2 PRO 126 + HD2 PRO 126 OK 86 86 - 100 Peak 1092 from c13no.peaks (2.19, 2.19, 28.20 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 PRO 98 + HG2 PRO 98 OK 100 100 - 100 HG3 PRO 58 + HG3 PRO 58 OK 65 65 - 100 Peak 1093 from c13no.peaks (2.10, 2.10, 28.20 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HG3 PRO 98 + HG3 PRO 98 OK 100 100 - 100 HG3 PRO 97 + HG3 PRO 97 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 HG3 PRO 40 + HG3 PRO 40 OK 64 64 - 100 Peak 1096 from c13no.peaks (2.19, 4.16, 66.36 ppm; 3.91 A): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 100 100 3.9-3.9 3.8=100 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 5 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 98 - HD3 PRO 97 far 0 89 0 - 6.2-6.2 HA GLU 54 - HD3 PRO 97 far 0 95 0 - 7.1-7.9 HA VAL 104 - HD3 PRO 97 far 0 81 0 - 9.0-9.6 QA GLY 128 - HD3 PRO 97 far 0 83 0 - 9.8-20.3 Violated in 0 structures by 0.00 A. Peak 1109 from c13no.peaks (3.82, 3.82, 50.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 97 + HD2 PRO 97 OK 100 100 - 100 Peak 1110 from c13no.peaks (3.24, 3.82, 50.60 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QD ARG 124 - HD2 PRO 97 far 0 92 0 - 8.2-15.1 Violated in 0 structures by 0.00 A. Peak 1113 from c13no.peaks (4.76, 4.76, 61.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 97 + HA PRO 97 OK 100 100 - 100 Peak 1114 from c13no.peaks (3.82, 4.76, 61.93 ppm; 5.38 A): 2 out of 3 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 2.4-2.5 2.5=100 QA GLY 128 - HA PRO 97 far 0 83 0 - 9.2-22.6 Violated in 0 structures by 0.00 A. Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 100 100 4.1-4.1 3.6=100 QD ARG 124 - HA PRO 97 far 0 92 0 - 9.2-17.0 Violated in 0 structures by 0.00 A. Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 4 out of 5 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 HG3 GLN 101 + HA PRO 97 OK 84 87 100 97 4.0-4.6 4094/4.5=57, 1184/5.9=52, 4093/6.0=47, 4090/6.0=44...(6) QB GLU 99 + HA PRO 97 OK 45 97 48 98 5.4-6.3 1191/1190=76, ~465=49, ~3444=45, ~3445=44 HB2 GLN 101 + HA PRO 97 OK 35 78 70 64 4.7-6.5 3506/6.4=33, 3507/6.4=31, 3316/6.0=22 QB GLU 54 - HA PRO 97 far 0 89 0 - 8.7-9.5 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 2 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 4.6-4.7 4.6=100 Violated in 0 structures by 0.00 A. Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 1 out of 4 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 far 0 83 0 - 6.9-7.7 HB VAL 119 - HA PRO 97 far 0 93 0 - 9.4-11.5 HB2 PRO 126 - HA PRO 97 far 0 63 0 - 10.0-22.9 Violated in 0 structures by 0.00 A. Peak 1121 from c13no.peaks (2.58, 2.58, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 Peak 1122 from c13no.peaks (2.03, 2.03, 31.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 Peak 1127 from c13no.peaks (2.28, 2.28, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 Peak 1128 from c13no.peaks (2.10, 2.10, 28.28 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 98 98 - 100 HG2 PRO 109 + HG2 PRO 109 OK 98 98 - 100 Peak 1133 from c13no.peaks (2.79, 2.79, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ASP 37 + HB2 ASP 37 OK 100 100 - 100 Peak 1134 from c13no.peaks (2.64, 2.64, 41.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HB3 ASP 37 OK 100 100 - 100 Peak 1138 from c13no.peaks (2.79, 4.93, 52.55 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 HB3 TRP 72 - HA ASP 37 far 0 60 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.82 A increased from 4.54 A): 1 out of 3 assignments used, quality = 1.00: * HD3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.4-4.7 5.4=73, 1.8/1150=68, 1834/2.9=57, ~705=42...(9) HB2 CYS 69 - HA ARG 44 far 2 99 3 - 5.1-7.3 HB3 PHE 50 - HA ARG 44 far 0 99 0 - 8.5-9.3 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 2 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 100 100 100 100 3.4-4.9 5.4=98, 1.8/1149=91, 705/2.9=67, ~706=53...(10) QD ARG 74 - HA ARG 44 far 0 96 0 - 7.8-9.6 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 3 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 QD1 LEU 73 - HA ARG 44 far 0 93 0 - 5.1-7.4 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 4 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 68 - HA ARG 44 poor 19 95 20 - 4.5-6.0 HG3 ARG 70 - HA ARG 44 far 0 68 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 100 100 2.7-4.2 3.9=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 3 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 100 100 2.3-3.6 3.9=100 QD2 LEU 65 - HA ARG 44 far 0 99 0 - 6.4-7.5 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 2.0-3.3 3.3=100 HA GLN 71 - QG ARG 46 far 0 100 0 - 8.8-12.3 HA GLN 91 - QG ARG 46 far 0 97 0 - 10.0-12.3 Violated in 0 structures by 0.00 A. Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.81 A increased from 3.39 A): 1 out of 7 assignments used, quality = 0.87: * HA ARG 46 + QD ARG 46 OK 87 100 90 97 2.5-4.3 4.2=72, 3.0/661=57, ~664=38, ~1961=31...(6) QA GLY 106 - QD ARG 103 far 10 55 18 - 3.7-5.3 QA GLY 127 - QD ARG 103 far 4 90 5 - 2.9-15.8 HA ILE 100 - QD ARG 103 far 0 53 0 - 4.7-5.2 HA GLN 105 - QD ARG 103 far 0 95 0 - 6.7-8.1 QA GLY 121 - QD ARG 103 far 0 97 0 - 6.9-8.0 HA GLN 71 - QD ARG 46 far 0 100 0 - 7.9-11.9 Violated in 4 structures by 0.06 A. Peak 1172 from c13no.peaks (3.83, 3.83, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + HA ARG 48 OK 100 100 - 100 Peak 1173 from c13no.peaks (2.84, 3.83, 55.78 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: * QD ARG 48 + HA ARG 48 OK 99 100 100 99 1.9-3.8 1185=91, 744/2.9=45, 2.5/1350=35, ~747=31...(7) 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 3 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 100 100 2.4-2.5 2.5=100 HG LEU 87 - HA ARG 48 far 0 68 0 - 7.2-8.0 HB2 LEU 45 - HA ARG 48 far 0 65 0 - 8.0-8.5 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 5 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 100 100 2.0-3.0 3.4=100 QB ALA 95 - HA ARG 48 far 0 99 0 - 5.3-5.9 QG ARG 46 - HA ARG 48 far 0 60 0 - 6.6-8.2 HG LEU 45 - HA ARG 48 far 0 100 0 - 7.4-9.0 QB ALA 43 - HA ARG 48 far 0 98 0 - 8.1-8.5 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 1 assignment used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 100 100 2.0-3.0 3.4=100 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 1 assignment used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-3.8 1173=100, 2.9/744=48, 1350/2.5=38, ~747=33...(7) Violated in 0 structures by 0.00 A. Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.96: HD3 PRO 75 + HA ARG 70 OK 93 93 100 100 2.1-2.9 2688=73, 1.8/2687=64, 2680/2996=47, 2678/213=40...(12) * HD3 ARG 70 + HA ARG 70 OK 47 100 48 100 2.5-4.5 1.8/214=65, 3.0/213=60, 3.0/1195=59, 273/3.6=40...(14) 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 1 assignment used, quality = 0.78: * HA ARG 70 + HG2 ARG 70 OK 78 78 100 100 2.3-3.7 1195=100, 213/1.8=76, 214/3.0=49, 2996/2574=47...(13) Violated in 0 structures by 0.00 A. Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 1 out of 7 assignments used, quality = 1.00: * HG2 ARG 70 + HA ARG 70 OK 100 100 100 100 2.3-3.7 1193=96, 1.8/213=74, 3.0/214=48, 2574/2996=47...(13) QE MET 83 - HA ARG 70 far 8 60 13 - 3.6-4.9 QB LEU 84 - HA ARG 70 far 0 97 0 - 4.8-5.6 QD LYS 80 - HA ARG 70 far 0 100 0 - 6.1-8.4 HB2 LEU 86 - HA ARG 70 far 0 83 0 - 8.3-10.8 HG2 ARG 78 - HA ARG 70 far 0 73 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 1196 from c13no.peaks (3.23, 3.23, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 Peak 1197 from c13no.peaks (3.16, 3.16, 43.16 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 Peak 1200 from c13no.peaks (1.53, 1.53, 32.61 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 78 + HB3 ARG 78 OK 100 100 - 100 Peak 1201 from c13no.peaks (1.53, 4.63, 56.61 ppm; 3.73 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1205 from c13no.peaks (1.77, 1.77, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 HB3 GLU 53 + HB3 GLU 53 OK 54 54 - 100 Peak 1206 from c13no.peaks (1.48, 1.48, 30.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 ARG 78 + HG3 ARG 78 OK 100 100 - 100 Peak 1209 from c13no.peaks (1.48, 4.63, 56.61 ppm; 4.09 A): 1 out of 3 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 100 100 100 100 2.4-3.2 4.2=95, 1.8/272=88, 2831/3.0=52, 3.0/273=48...(16) HB3 LYS 80 - HA ARG 78 far 0 85 0 - 8.9-9.4 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 1 assignment used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 100 100 2.0-4.5 4.2=100 Violated in 0 structures by 0.00 A. Peak 1221 from c13no.peaks (1.97, 1.97, 30.87 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ARG 123 + QB ARG 123 OK 100 100 - 100 Peak 1222 from c13no.peaks (4.33, 1.97, 30.87 ppm; 3.08 A): 1 out of 2 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HA LEU 122 - QB ARG 123 far 0 90 0 - 4.9-5.4 Violated in 0 structures by 0.00 A. Peak 1223 from c13no.peaks (1.82, 1.82, 27.63 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HG2 ARG 123 + HG2 ARG 123 OK 100 100 - 100 HG2 ARG 103 + HG2 ARG 103 OK 91 91 - 100 HG LEU 86 + HG LEU 86 OK 77 77 - 100 Peak 1224 from c13no.peaks (1.75, 1.75, 27.63 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HG3 ARG 123 OK 100 100 - 100 HG3 ARG 103 + HG3 ARG 103 OK 95 95 - 100 Peak 1226 from c13no.peaks (3.32, 1.75, 27.63 ppm; 3.19 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 QD ARG 123 - HG3 ARG 103 far 0 98 0 - 8.3-10.5 Violated in 0 structures by 0.00 A. Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 1 out of 2 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 100 100 2.2-2.4 2.5=100 QD ARG 123 - HG2 ARG 103 far 0 97 0 - 7.3-9.2 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 4 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 PRO 126 - HA ARG 123 far 0 99 0 - 5.6-11.9 HB2 ARG 103 - HA ARG 123 far 0 78 0 - 6.7-7.8 HB VAL 104 - HA ARG 123 far 0 99 0 - 8.7-10.2 Violated in 0 structures by 0.00 A. Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 4.00 A increased from 3.37 A): 1 out of 5 assignments used, quality = 1.00: * HG2 ARG 123 + HA ARG 123 OK 100 100 100 100 2.4-3.8 3.9=100 HB3 ARG 124 - HA ARG 123 far 4 76 5 - 4.1-6.5 HB2 LEU 122 - HA ARG 123 far 0 68 0 - 4.7-5.8 HG2 ARG 103 - HA ARG 123 far 0 97 0 - 5.8-6.8 HB ILE 100 - HA ARG 123 far 0 99 0 - 6.4-8.1 Violated in 0 structures by 0.00 A. Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.73 A increased from 3.31 A): 1 out of 2 assignments used, quality = 1.00: * HG3 ARG 123 + HA ARG 123 OK 100 100 100 100 2.1-3.7 4033=95, 1.8/4034=69, 3563/2.9=46, ~1301=36...(13) HG3 ARG 103 - HA ARG 123 far 0 98 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 4.42 A increased from 3.93 A): 1 out of 3 assignments used, quality = 1.00: * HA ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-4.5 4.2=100 HA LEU 122 - QD ARG 123 far 0 90 0 - 6.1-7.6 HA ALA 61 - QD ARG 123 far 0 97 0 - 9.3-10.6 Violated in 2 structures by 0.00 A. Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 1 out of 3 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 100 100 2.3-3.0 3.0=100 HG2 ARG 123 - HA ARG 124 far 0 76 0 - 4.8-7.2 HB ILE 100 - HA ARG 124 far 0 90 0 - 8.2-12.1 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 2.3-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1243 from c13no.peaks (1.68, 1.68, 27.31 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 124 + QG ARG 124 OK 100 100 - 100 Peak 1244 from c13no.peaks (4.37, 1.68, 27.31 ppm; 3.90 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-3.3 3.4=100 Violated in 0 structures by 0.00 A. Peak 1246 from c13no.peaks (3.22, 3.22, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 124 + QD ARG 124 OK 100 100 - 100 Peak 1247 from c13no.peaks (4.37, 3.22, 43.48 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 100 100 100 100 3.4-4.3 4.4=95, 573/2.1=92, 3.0/4051=87, 3.0/4052=86...(8) Violated in 3 structures by 0.00 A. Peak 1251 from c13no.peaks (4.32, 4.32, 55.46 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HA ARG 108 + HA ARG 108 OK 100 100 - 100 HA ALA 61 + HA ALA 61 OK 75 75 - 100 HA GLN 107 + HA GLN 107 OK 54 54 - 100 Peak 1252 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1253 from c13no.peaks (1.76, 1.76, 28.93 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 HG2 ARG 70 + HG2 ARG 70 OK 61 61 - 100 Peak 1254 from c13no.peaks (1.71, 1.71, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 Peak 1255 from c13no.peaks (1.59, 1.59, 27.31 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG ARG 74 + QG ARG 74 OK 100 100 - 100 HG LEU 45 + HG LEU 45 OK 29 29 - 100 Peak 1256 from c13no.peaks (1.53, 1.53, 26.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG ARG 108 + QG ARG 108 OK 100 100 - 100 Peak 1257 from c13no.peaks (3.27, 3.27, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 108 + HD2 ARG 108 OK 100 100 - 100 Peak 1258 from c13no.peaks (3.15, 3.15, 43.48 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 108 + HD3 ARG 108 OK 100 100 - 100 Peak 1259 from c13no.peaks (3.19, 3.19, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 74 + QD ARG 74 OK 100 100 - 100 Peak 1263 from c13no.peaks (4.13, 4.13, 55.78 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 74 + HA ARG 74 OK 100 100 - 100 Peak 1264 from c13no.peaks (3.19, 4.13, 55.78 ppm; 4.43 A): 2 out of 2 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 100 100 100 100 2.8-4.3 2653=99, 2.1/1265=96, 1270/3.0=85, 994/3.0=39...(6) HD3 PRO 75 + HA ARG 74 OK 89 89 100 100 2.3-2.6 3.8=100 Violated in 0 structures by 0.00 A. Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 1 out of 4 assignments used, quality = 0.91: * QG ARG 74 + HA ARG 74 OK 91 100 100 91 2.0-3.1 3.4=80, 2.1/2653=35, ~1270=22, ~994=11 QB ALA 43 - HA ARG 74 far 0 76 0 - 7.2-7.7 QG ARG 66 - HA ARG 74 far 0 100 0 - 8.6-10.5 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 6 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 0 73 0 - 4.1-6.5 HG LEU 84 - QD ARG 74 far 0 81 0 - 7.7-10.1 HG LEU 87 - QD ARG 74 far 0 97 0 - 8.3-10.6 HG2 ARG 78 - QD ARG 74 far 0 60 0 - 8.5-12.2 HB3 GLU 41 - QD ARG 74 far 0 100 0 - 8.7-11.9 Violated in 0 structures by 0.00 A. Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 1 out of 2 assignments used, quality = 0.96: * HB2 ARG 74 + QD ARG 74 OK 96 100 100 96 2.0-2.9 3.2=91, 3.0/2653=30, ~1265=22, 4.0/994=15 QB ARG 46 - QD ARG 74 far 0 100 0 - 9.7-12.0 Violated in 0 structures by 0.00 A. Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 1 out of 2 assignments used, quality = 0.99: * HD3 ARG 108 + HA ARG 108 OK 99 100 100 99 2.0-3.2 3636=91, 1.8/3635=83, 3640/3634=48, 3643/3.0=18 HD3 ARG 108 - HA GLN 107 far 0 61 0 - 4.9-7.2 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 7 assignments used, quality = 1.00: * HD2 ARG 108 + HA ARG 108 OK 100 100 100 100 1.9-2.6 3635=100, 1.8/1273=88, ~3643=14 HD2 ARG 108 - HA GLN 107 far 0 61 0 - 5.1-6.9 QD ARG 103 - HA GLN 107 far 0 33 0 - 5.9-7.5 HB2 PHE 50 - HA ALA 61 far 0 67 0 - 6.8-7.4 QD ARG 103 - HA ARG 108 far 0 65 0 - 7.7-9.4 QD ARG 46 - HA ALA 61 far 0 60 0 - 9.4-14.6 HB2 PHE 47 - HA ALA 61 far 0 75 0 - 9.4-10.9 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 4 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 100 100 2.4-2.9 3.0=100 HB3 ARG 108 - HA GLN 107 far 2 61 3 - 4.1-5.9 QB GLN 91 - HA ALA 61 far 0 46 0 - 7.1-8.6 HG LEU 89 - HA ARG 108 far 0 78 0 - 7.9-8.4 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 8 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HB2 ARG 108 - HA GLN 107 far 0 61 0 - 4.1-5.3 HG3 PRO 109 - HA ARG 108 far 0 92 0 - 4.1-4.6 HB2 LEU 62 - HA ALA 61 far 0 69 0 - 5.6-5.8 HB3 GLU 53 - HA ALA 61 far 0 42 0 - 6.8-7.9 HG3 ARG 103 - HA GLN 107 far 0 44 0 - 6.9-10.3 HG3 PRO 109 - HA GLN 107 far 0 51 0 - 7.4-8.4 HG3 ARG 103 - HA ARG 108 far 0 83 0 - 8.1-11.4 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 6 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 100 100 2.5-2.9 3.4=100 QG ARG 108 - HA GLN 107 far 0 61 0 - 3.9-6.0 QB ALA 63 - HA ALA 61 far 0 53 0 - 4.7-5.0 HB3 LEU 68 - HA ALA 61 far 0 66 0 - 8.2-10.2 QB ALA 117 - HA GLN 107 far 0 59 0 - 8.6-9.6 QB ALA 117 - HA ARG 108 far 0 99 0 - 9.1-9.5 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 3 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.3 2.5=100 HG3 PRO 109 - QG ARG 108 far 0 92 0 - 5.1-6.9 HG3 ARG 103 - QG ARG 108 far 0 83 0 - 8.1-11.7 Violated in 0 structures by 0.00 A. Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 1 out of 2 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.4 2.5=100 HG LEU 89 - QG ARG 108 far 0 78 0 - 7.5-10.2 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 6 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 100 100 4.1-5.0 4.6=100 HA LEU 62 - HD3 ARG 66 far 4 85 5 - 3.9-7.9 HA GLU 113 - HD3 ARG 66 far 0 100 0 - 6.9-11.4 HA LYS 80 - HD2 ARG 78 far 0 66 0 - 7.0-7.7 HA LYS 80 - HD3 ARG 66 far 0 97 0 - 7.9-10.5 HD3 PRO 112 - HD3 ARG 66 far 0 99 0 - 8.6-12.9 Violated in 0 structures by 0.00 A. Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.50 A increased from 5.27 A): 1 out of 6 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 100 100 3.8-5.5 4.6=100 HA LEU 62 - HD2 ARG 66 far 15 85 18 - 5.0-7.3 HA LYS 80 - HD2 ARG 78 far 0 63 0 - 7.0-7.7 HA GLU 113 - HD2 ARG 66 far 0 100 0 - 7.3-9.9 HA LYS 80 - HD2 ARG 66 far 0 97 0 - 8.1-11.7 HD3 PRO 112 - HD2 ARG 66 far 0 99 0 - 10.0-12.6 Violated in 6 structures by 0.01 A. Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 1 out of 5 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 100 100 4.1-5.0 4.6=100 HB3 PHE 92 - HA GLU 113 far 0 50 0 - 6.4-7.1 HD3 ARG 66 - HA GLU 113 far 0 58 0 - 6.9-11.4 HB3 PHE 92 - HA ARG 66 far 0 95 0 - 7.9-8.6 HB3 PHE 47 - HA ARG 66 far 0 100 0 - 8.2-9.3 Violated in 1 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 3.0-4.2 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 3 assignments used, quality = 1.00: * HG3 GLN 59 + HA GLN 59 OK 100 100 100 100 2.1-3.5 2203=100, 1.8/2204=66, 2219/2.9=54, 3.5/867=35...(14) HG2 GLU 113 - HA GLN 59 far 0 90 0 - 5.1-6.7 HG3 GLN 71 - HA ARG 46 far 0 58 0 - 9.4-13.9 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 3 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 100 100 2.3-2.4 3.0=100 QB ARG 70 + HA GLU 67 OK 40 57 95 75 2.5-3.4 3.3/2593=27, 989/196=21, 276/2481=19, 2.5/2596=19...(7) QG PRO 75 - HA GLU 67 far 0 74 0 - 6.6-7.9 Violated in 0 structures by 0.00 A. Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.73 A increased from 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HG3 GLU 60 + HA GLU 60 OK 100 100 100 100 3.7-3.9 1.8/2227=83, 2226=75, 2239/3.0=43, ~138=41...(15) HG2 GLU 67 + HA GLU 67 OK 70 70 100 99 2.5-3.8 4.0=82, 1.8/191=58, 950/3.0=47, ~2468=31...(11) HG2 GLU 67 - HA GLU 60 far 0 83 0 - 8.9-10.4 HB2 LEU 87 - HA GLU 67 far 0 54 0 - 9.3-10.7 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 4 assignments used, quality = 1.00: * HA GLN 64 + HG3 GLN 64 OK 100 100 100 100 3.8-3.9 3.9=100 HA ALA 63 - HG3 GLN 64 far 0 85 0 - 5.7-6.0 HA TYR 52 - HG3 GLN 64 far 0 85 0 - 6.0-7.2 HA PHE 50 - HG3 GLN 64 far 0 81 0 - 6.7-8.1 Violated in 0 structures by 0.00 A. Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 1 out of 4 assignments used, quality = 1.00: * HA GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.8-2.9 159=100, 2.9/907=59, 1340/3.0=53, ~2334=39...(16) HA ALA 63 - HG2 GLN 64 far 0 85 0 - 4.8-5.0 HA TYR 52 - HG2 GLN 64 far 0 85 0 - 6.9-8.9 HA PHE 50 - HG2 GLN 64 far 0 81 0 - 7.6-9.3 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 3 assignments used, quality = 1.00: * HG3 GLN 64 + HA GLN 64 OK 100 100 100 100 3.8-3.9 3.9=100 HG3 GLN 64 - HA TYR 52 far 0 71 0 - 6.0-7.2 HB3 CYS 69 - HA GLN 64 far 0 68 0 - 8.5-10.5 Violated in 0 structures by 0.00 A. Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 9 assignments used, quality = 0.99: * HB3 GLN 64 + HA GLN 64 OK 99 100 100 99 2.2-2.3 3.0=86, 2347/2.9=34, 3.0/159=34, 2348/3.6=23...(15) QB GLU 67 + HA GLN 64 OK 30 85 50 70 2.2-4.1 2466=29, 3.4/214=26, 2.5/2454=26, 2.5/2453=19 QG GLU 53 - HA TYR 52 far 0 63 0 - 3.2-3.3 HB2 LEU 68 - HA GLN 64 far 0 78 0 - 4.6-7.5 HB2 GLU 60 - HA TYR 52 far 0 59 0 - 6.3-7.6 QB GLN 71 - HA GLN 64 far 0 100 0 - 7.7-8.7 HB3 GLN 64 - HA TYR 52 far 0 71 0 - 8.1-9.1 HB2 GLU 60 - HA GLN 64 far 0 92 0 - 8.1-8.5 QG GLU 53 - HA GLN 64 far 0 96 0 - 8.9-9.3 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 2 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.4-2.9 3.0=100 HG3 GLU 67 - HG2 GLN 64 far 0 60 0 - 6.7-7.9 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 5 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.7-2.8 3.0=100 QB GLU 67 - HG2 GLN 64 far 0 85 0 - 4.7-6.4 HB2 GLU 60 - HG2 GLN 64 far 0 92 0 - 5.3-5.7 QG GLU 53 - HG2 GLN 64 far 0 96 0 - 6.4-7.5 HB2 LEU 68 - HG2 GLN 64 far 0 78 0 - 6.7-9.7 Violated in 0 structures by 0.00 A. Peak 1346 from c13no.peaks (2.14, 2.14, 29.07 ppm; diagonal): 4 out of 4 assignments used, quality = 1.00: * HB3 GLN 64 + HB3 GLN 64 OK 100 100 - 100 QB GLN 71 + QB GLN 71 OK 91 91 - 100 QB GLU 67 + QB GLU 67 OK 51 51 - 100 HB2 GLU 60 + HB2 GLU 60 OK 47 47 - 100 Peak 1348 from c13no.peaks (2.45, 3.98, 59.02 ppm; 3.14 A): 2 out of 3 assignments used, quality = 0.81: * HG3 GLN 71 + HA GLN 71 OK 60 100 68 89 2.2-3.7 3.9=51, 2628/3.0=37, ~271=25, ~2624=24...(6) QG GLN 82 + HA GLN 82 OK 52 59 100 89 2.2-3.1 3.3=83, 1056/2.9=32, ~1354=5 HG2 GLU 113 - HA GLN 82 far 0 48 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 2 out of 7 assignments used, quality = 0.86: HA GLN 82 + QG GLN 82 OK 64 67 100 96 2.2-3.1 3.3=92, 2.9/1056=35, ~305=8, ~1348=5 * HA GLN 71 + HG3 GLN 71 OK 62 100 68 91 2.2-3.7 3.9=57, 3.0/2628=40, ~271=27, ~2624=26...(6) HB3 SER 79 - QG GLN 82 poor 18 86 55 37 2.0-4.9 326/2934=31, 346/7.1=9 HD2 PRO 75 - HG3 GLN 71 far 0 81 0 - 6.6-8.9 HB3 SER 111 - QG GLN 82 far 0 91 0 - 8.8-11.7 HA ARG 46 - HG3 GLN 71 far 0 100 0 - 9.4-13.9 HD2 PRO 75 - QG GLN 82 far 0 80 0 - 9.4-10.9 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 3 assignments used, quality = 1.00: * HA GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.9-3.9 3.9=100 HD2 PRO 75 - HG2 GLN 71 far 0 81 0 - 6.9-8.6 HA ARG 46 - HG2 GLN 71 far 0 100 0 - 9.6-13.0 Violated in 0 structures by 0.00 A. Peak 1358 from c13no.peaks (2.37, 2.37, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 67 + HG2 GLU 67 OK 100 100 - 100 Peak 1359 from c13no.peaks (2.25, 2.25, 35.40 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 67 + HG3 GLU 67 OK 100 100 - 100 Peak 1360 from c13no.peaks (2.25, 2.37, 35.40 ppm; 2.44 A): 1 out of 2 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 - 4.8-5.5 Violated in 0 structures by 0.00 A. Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HB3 GLN 64 - HG2 GLU 67 far 0 85 0 - 4.0-4.9 QB GLN 71 - HG2 GLU 67 far 0 85 0 - 4.7-6.4 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 2.5-3.8 4.0=100 HA GLU 60 - HG2 GLU 67 far 0 97 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 1 out of 1 assignment used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.7-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 1366 from c13no.peaks (2.12, 2.12, 29.25 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * QB GLU 67 + QB GLU 67 OK 100 100 - 100 HB2 GLU 60 + HB2 GLU 60 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 51 51 - 100 Peak 1369 from c13no.peaks (4.21, 2.12, 29.25 ppm; 2.96 A): 2 out of 7 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.2 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 100 99 2.6-3.0 3.0=99 HA3 GLY 57 - HB2 GLU 60 far 0 97 0 - 3.4-4.2 HA GLU 60 - HB3 GLN 64 far 0 62 0 - 6.9-7.3 HA GLU 67 - HB3 GLN 64 far 0 68 0 - 7.1-8.0 HA GLU 60 - QB GLU 67 far 0 97 0 - 7.5-9.0 HA GLU 53 - HB2 GLU 60 far 0 76 0 - 7.6-8.6 Violated in 0 structures by 0.00 A. Peak 1371 from c13no.peaks (2.39, 2.39, 36.37 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 76 + HG2 GLU 76 OK 100 100 - 100 Peak 1375 from c13no.peaks (2.22, 3.83, 61.06 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: * HG3 GLU 81 + HA GLU 81 OK 100 100 100 100 2.5-3.6 2907=95, 1.8/2906=57, 1051/3.0=42, 2914/3.6=33...(15) HB2 MET 83 - HA GLU 81 far 0 100 0 - 5.9-6.9 HG3 GLU 113 - HA GLU 81 far 0 100 0 - 6.9-9.2 Violated in 1 structures by 0.01 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 2 assignments used, quality = 0.47: HB2 PHE 92 + HA LEU 89 OK 47 56 100 84 2.6-3.0 4.0/2935=37, 2.4/3192=33, 473/3.0=28, 3185/856=21...(6) HA CYS 69 - HA GLN 71 far 0 56 0 - 6.3-6.8 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 1 assignment used, quality = 1.00: * HA GLU 85 + HG3 GLU 85 OK 100 100 100 100 3.6-3.7 3.7=100 Violated in 0 structures by 0.00 A. Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.99 A increased from 3.55 A): 1 out of 3 assignments used, quality = 1.00: * HA GLU 85 + HG2 GLU 85 OK 100 100 100 100 3.7-3.9 3.7=100 HA GLU 85 - HG2 GLU 81 far 0 65 0 - 6.5-8.9 HA ALA 63 - HG2 GLU 81 far 0 34 0 - 8.7-13.4 Violated in 1 structures by 0.01 A. Peak 1399 from c13no.peaks (2.14, 2.14, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG GLU 90 + QG GLU 90 OK 100 100 - 100 Peak 1402 from c13no.peaks (1.84, 1.84, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 91 + HG2 GLN 91 OK 100 100 - 100 Peak 1403 from c13no.peaks (1.28, 1.28, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 91 + HG3 GLN 91 OK 100 100 - 100 Peak 1404 from c13no.peaks (3.21, 1.84, 34.10 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HD2 ARG 44 + HG2 GLN 91 far 0 65 0 - 7.5-10.4 Violated in 20 structures by 4.13 A. Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.4-3.8 4.0=100 HA PHE 92 + HG2 GLN 91 OK 28 76 40 92 4.0-5.5 3230/3213=47, 3229/3214=41, 6.8=37, 380/2.5=31...(7) HA ARG 46 - HG2 GLN 91 far 0 97 0 - 8.3-9.0 HA PRO 112 - HG2 GLN 91 far 0 97 0 - 8.9-10.1 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 - 7.6-8.9 Violated in 20 structures by 2.84 A. Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.4-3.6 4.0=100 HA PHE 92 + HG3 GLN 91 OK 38 76 53 95 3.0-6.0 3229/3216=44, 3230/3215=42, 5.8/1155=38, 6.8=37...(8) HA PRO 112 - HG3 GLN 91 far 0 97 0 - 7.6-10.2 HA ARG 46 - HG3 GLN 91 far 0 97 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: HB3 HIS 51 + HA GLN 91 far 0 90 0 - 9.1-9.8 HB3 CYS 49 + HA GLN 91 far 0 99 0 - 9.3-10.0 Violated in 20 structures by 3.04 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 4 assignments used, quality = 1.00: * HA GLU 99 + QG GLU 99 OK 100 100 100 100 2.5-3.3 3.4=100 HA PRO 98 - QG GLU 99 far 0 97 0 - 4.8-6.6 HA ALA 102 - QG GLU 99 far 0 85 0 - 7.1-8.0 HA PHE 50 - HG3 GLU 60 far 0 85 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: 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 8 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 100 100 2.1-3.2 3.3=100 QA GLY 106 - QG GLN 105 far 0 78 0 - 4.9-5.4 HA GLN 105 - HG2 GLN 101 far 0 68 0 - 7.4-8.7 HA PHE 92 - HG2 GLN 101 far 0 51 0 - 7.6-8.1 HA GLN 91 - HG2 GLN 101 far 0 67 0 - 8.7-9.3 QA GLY 127 - QG GLN 105 far 0 99 0 - 9.2-21.0 HA PRO 112 - HG2 GLN 101 far 0 66 0 - 9.8-10.5 QA GLY 106 - HG2 GLN 101 far 0 46 0 - 10.0-10.5 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 4 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 100 100 2.2-3.4 3.4=100 HA ARG 108 - QG GLN 107 poor 12 96 25 50 3.7-6.2 6.1=18, 6.5/1232=15, 3617/8.9=10, 1273/8.0=8...(6) HA LEU 122 - QG GLN 107 far 0 89 0 - 7.1-8.8 HB2 SER 111 - QG GLN 107 far 0 87 0 - 8.8-11.7 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 5 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.0-2.8 3.6=100 HA LEU 62 - HG2 GLU 113 far 0 89 0 - 5.5-7.0 HD3 PRO 112 - HG2 GLU 113 far 0 99 0 - 5.7-7.5 HA ARG 66 - HG2 GLU 113 far 0 100 0 - 6.8-9.7 HD3 PRO 58 - HG2 GLU 113 far 0 89 0 - 9.8-11.6 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 5 assignments used, quality = 1.00: * HA GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.3-3.1 491=98, 3.0/3850=59, 2.9/3820=40, ~1266=28...(15) HA LEU 62 - HG3 GLU 113 far 0 89 0 - 5.2-7.5 HD3 PRO 112 - HG3 GLU 113 far 0 99 0 - 6.1-7.7 HA ARG 66 - HG3 GLU 113 far 0 100 0 - 7.3-9.8 HD3 PRO 58 - HG3 GLU 113 far 0 89 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB3 GLU 113 + HB3 GLU 113 OK 100 100 - 100 HB2 ARG 74 + HB2 ARG 74 OK 75 75 - 100 HB3 GLU 81 + HB3 GLU 81 OK 32 32 - 100 Peak 1437 from c13no.peaks (3.80, 1.92, 29.02 ppm; 3.25 A): 1 out of 10 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 100 100 2.5-2.8 3.0=100 HA LYS 80 - HB3 GLU 81 far 0 45 0 - 5.9-6.6 HD3 PRO 112 - HB3 GLU 113 far 0 99 0 - 7.0-7.3 HA LYS 80 - HB2 ARG 74 far 0 72 0 - 7.2-8.4 HD3 PRO 112 - HB3 GLU 81 far 0 45 0 - 7.4-9.1 HA LEU 62 - HB3 GLU 113 far 0 89 0 - 7.7-9.2 HA ARG 66 - HB3 GLU 81 far 0 47 0 - 8.7-10.5 HA GLU 113 - HB3 GLU 81 far 0 47 0 - 9.3-11.8 HA ARG 66 - HB3 GLU 113 far 0 100 0 - 9.8-11.7 HA3 GLY 110 - HB3 GLU 113 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.88 A increased from 3.44 A): 1 out of 2 assignments used, quality = 1.00: * HA GLU 114 + HG2 GLU 114 OK 100 100 100 100 3.7-3.9 504=93, 502/1.8=90, 3.0/3869=65, 3.6/3870=39...(8) HA GLU 85 - HG2 GLU 114 far 0 93 0 - 8.5-9.8 Violated in 2 structures by 0.00 A. Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 1 out of 5 assignments used, quality = 1.00: * HA GLU 114 + HG3 GLU 114 OK 100 100 100 100 2.5-3.1 502=100, 1444/1.8=61, 3.0/3864=48, 3.6/3865=32...(9) HD2 PRO 58 - QG GLU 54 far 0 99 0 - 4.6-6.3 HA LEU 96 - QG GLU 54 far 0 79 0 - 5.5-6.6 HA TYR 52 - QG GLU 54 far 0 92 0 - 5.8-6.5 HA GLU 85 - HG3 GLU 114 far 0 93 0 - 8.2-9.7 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 2 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 100 100 2.1-3.3 3.4=100 HB2 PRO 126 - HA GLU 125 far 0 99 0 - 5.5-5.6 Violated in 0 structures by 0.00 A. Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 122 - HA GLU 125 far 0 100 0 - 6.1-10.8 HB3 ARG 103 - HA GLU 125 far 0 85 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 100 100 2.2-3.0 3.0=100 QG PRO 126 + HA GLU 125 OK 98 98 100 100 3.9-4.1 2.2/4082=100, 2.2/4083=100, 5.2=93, ~1553=9 QB GLU 99 - HA GLU 125 far 0 95 0 - 7.2-11.7 Violated in 0 structures by 0.00 A. Peak 1454 from c13no.peaks (1.94, 1.94, 29.90 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 125 + HB3 GLU 125 OK 100 100 - 100 HB3 GLN 101 + HB3 GLN 101 OK 61 61 - 100 Peak 1457 from c13no.peaks (4.59, 2.06, 29.90 ppm; 3.74 A): 1 out of 2 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 GLU 125 far 0 68 0 - 6.3-12.2 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 2.1-3.3 3.4=100 HA ASP 120 - QG GLU 125 far 0 68 0 - 5.7-11.4 Violated in 0 structures by 0.00 A. Peak 1467 from c13no.peaks (1.97, 1.97, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLU 53 + HB2 GLU 53 OK 100 100 - 100 QB ARG 70 + QB ARG 70 OK 86 86 - 100 Peak 1468 from c13no.peaks (1.79, 1.79, 30.22 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 53 + HB3 GLU 53 OK 100 100 - 100 HG2 ARG 78 + HG2 ARG 78 OK 54 54 - 100 Peak 1471 from c13no.peaks (4.23, 1.79, 30.22 ppm; 3.54 A): 1 out of 4 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.8-2.8 3.0=100 HA THR 56 - HB3 GLU 53 far 0 83 0 - 5.0-5.5 HA3 GLY 57 - HB3 GLU 53 far 0 71 0 - 7.2-7.4 HA GLU 60 - HB3 GLU 53 far 0 97 0 - 9.1-9.9 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 4 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 100 100 2.2-2.2 3.0=100 HA GLU 67 + QB ARG 70 OK 46 64 98 74 2.5-3.4 2593/3.3=26, 2481/2098=22, 2596/2.5=19, 196/3.3=17...(7) HA THR 56 - HB2 GLU 53 far 0 83 0 - 6.7-7.2 HA3 GLY 57 - HB2 GLU 53 far 0 71 0 - 8.8-8.9 Violated in 0 structures by 0.00 A. Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 1 out of 3 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 100 100 2.8-2.8 3.0=100 HB ILE 100 - HA GLU 53 far 0 73 0 - 8.7-9.7 HB3 ARG 124 - HA ALA 117 far 0 96 0 - 9.5-13.8 Violated in 0 structures by 0.00 A. Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HA ASP 37 OK 98 100 100 98 1.9-2.2 1521=95, 1497/3.0=24, 2.0/1522=22, 1530/3.0=21...(8) Violated in 0 structures by 0.00 A. Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.98: QD PRO 38 + HB3 ASP 37 OK 98 98 100 100 1.9-3.8 1530=83, 1521/3.0=81, 1497/1.8=74, ~1498=41...(8) Violated in 0 structures by 0.00 A. Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 100 100 2.3-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 1 assignment used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 TRP 72 - HB3 ASP 37 far 0 76 0 - 7.8-12.9 Violated in 0 structures by 0.00 A. Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 100 100 2.6-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 5.50 A increased from 4.80 A): 2 out of 3 assignments used, quality = 0.73: QG PRO 38 + HB3 ASP 37 OK 65 65 100 100 3.8-5.5 2.0/1476=99, 1498/1.8=95, ~1497=85, ~1475=83...(9) HB3 PRO 38 + HB3 ASP 37 OK 22 99 23 100 5.7-7.2 2.9/1476=93, ~1497=73, ~1498=71, ~1529=70...(10) HB2 GLU 41 - HB3 ASP 37 far 2 81 3 - 5.4-11.5 Violated in 0 structures by 0.00 A. Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 + HB3 ASP 37 far 2 95 3 - 3.6-10.4 Violated in 19 structures by 3.15 A. Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.80 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.96: HA ALA 117 + HB3 ASP 120 OK 96 97 100 98 3.3-3.7 3900/1.8=78, 3899=58, 2.1/1487=40, 625/1494=34...(7) HA3 GLY 57 - HB3 ASP 120 far 0 76 0 - 7.0-7.8 Violated in 0 structures by 0.00 A. Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 4.16 A increased from 3.92 A): 1 out of 3 assignments used, quality = 0.77: HG2 PRO 58 + HB3 ASP 120 OK 77 96 100 81 3.7-4.0 1489/1.8=56, 805/1494=28, 1755/1488=17, 1317/1493=16 HB VAL 119 - HB3 ASP 120 far 0 81 0 - 5.4-6.3 QG GLU 54 - HB3 ASP 120 far 0 92 0 - 7.9-9.5 Violated in 0 structures by 0.00 A. Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 5.13 A increased from 4.32 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + HB3 ASP 120 OK 100 100 100 100 4.4-4.9 2.1/1485=97, ~3900=80, ~1492=79, 1490/1.8=79...(8) Violated in 0 structures by 0.00 A. Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.96 A increased from 4.67 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + HB3 ASP 120 OK 96 96 100 100 4.1-5.1 1491/1.8=83, 806/1494=79, 1761/3.0=78, 6.6=42...(11) Violated in 2 structures by 0.01 A. Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.90: HG2 PRO 58 + HB2 ASP 120 OK 84 99 100 85 2.0-2.3 1486/1.8=69, 805/1496=28, 1755/1491=19, 1317/1495=16 HB VAL 119 + HB2 ASP 120 OK 39 90 45 95 4.1-5.1 3968/1496=51, 2.1/1491=50, ~1488=36, ~1761=33...(8) QG GLU 54 - HB2 ASP 120 far 0 97 0 - 6.9-8.7 HG3 GLU 113 - HB2 ASP 120 far 0 57 0 - 9.5-11.3 Violated in 0 structures by 0.00 A. Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 5.23 A increased from 4.40 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 117 + HB2 ASP 120 OK 100 100 100 100 4.6-5.0 2.1/3900=99, 1487/1.8=83, ~3899=80, ~1485=79...(9) Violated in 0 structures by 0.00 A. Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + HB2 ASP 120 OK 96 96 100 100 2.8-4.0 1488/1.8=76, 1761/3.0=75, 3981/1496=73, 3957=56...(11) Violated in 0 structures by 0.00 A. Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 1 out of 3 assignments used, quality = 0.97: HA ALA 117 + HB2 ASP 120 OK 97 97 100 100 3.1-3.5 3900=97, 3899/1.8=70, 2.1/1490=34, 625/1496=29...(7) HA3 GLY 57 - HB2 ASP 120 far 0 76 0 - 5.9-6.5 HA GLU 60 - HB2 ASP 120 far 0 99 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB3 ASP 120 OK 99 100 100 99 2.7-3.0 1495/1.8=74, 597/1494=63, 4.6=56, 592/1323=29...(12) H GLY 128 - HB3 ASP 120 far 0 60 0 - 5.2-18.9 H ALA 115 - HB3 ASP 120 far 0 78 0 - 9.7-10.3 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 1 assignment used, quality = 0.97: H ASP 120 + HB3 ASP 120 OK 97 99 100 98 2.6-3.0 804/1.8=73, 4.1=50, 597/1493=38, 806/1488=22...(12) Violated in 0 structures by 0.00 A. Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.99: H GLY 121 + HB2 ASP 120 OK 99 100 100 99 3.6-3.7 1493/1.8=75, 597/1496=60, 4.6=57, 1320/1490=25...(12) H GLY 128 - HB2 ASP 120 far 0 60 0 - 6.5-19.7 H ALA 115 - HB2 ASP 120 far 0 78 0 - 9.0-9.4 Violated in 1 structures by 0.00 A. Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 1 out of 1 assignment used, quality = 0.94: H ASP 120 + HB2 ASP 120 OK 94 96 100 99 2.2-2.3 1494/1.8=73, 804=65, 597/1495=39, 625/3900=32...(12) Violated in 0 structures by 0.00 A. Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: QD PRO 38 + HB2 ASP 37 OK 100 100 100 100 2.0-3.4 1529=81, 1475/3.0=80, 1530/1.8=68, 2.0/1498=51...(8) 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): 1 out of 3 assignments used, quality = 0.64: QG PRO 38 + HB2 ASP 37 OK 64 65 98 100 3.6-4.7 2.0/1497=93, ~1476=67, ~1530=65, ~1475=64...(11) HB3 PRO 38 - HB2 ASP 37 far 0 99 0 - 5.2-6.1 HB2 GLU 41 - HB2 ASP 37 far 0 81 0 - 6.2-10.1 Violated in 2 structures by 0.02 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 + HA3 GLY 39 OK 100 100 100 100 3.3-3.6 3.7=100 Violated in 0 structures by 0.00 A. Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 5.50 A increased from 4.77 A): 2 out of 2 assignments used, quality = 0.97: HG2 PRO 40 + HA3 GLY 39 OK 96 96 100 100 4.7-5.5 2.3/1556=100, 5.6=94, 1508/1.8=90, ~1557=86...(14) HB2 PRO 38 + HA3 GLY 39 OK 24 96 25 100 5.7-5.9 5.2=100 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): 1 out of 2 assignments used, quality = 0.99: HB3 PRO 38 + HA3 GLY 39 OK 99 100 100 99 4.3-4.7 5.2=83, ~2529=52, ~640=46, ~1534=40...(7) HB2 GLU 41 - HA3 GLY 39 far 12 68 18 - 4.9-7.0 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 1 assignment used, quality = 0.97: QB ALA 42 + HA3 GLY 39 OK 97 100 100 97 3.0-4.4 1510/1.8=65, 646/2.9=57, 1517/5.2=36, 1526/5.9=33...(8) 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 + HA2 GLY 39 OK 81 81 100 100 2.3-2.5 3.7=86, 1.8/1506=71, 1556/1.8=60, 2.3/1509=44...(12) 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 + HA2 GLY 39 OK 99 99 100 100 1.9-2.3 1554=98, 1.8/1557=74, ~1556=49, 2.3/1509=45...(12) Violated in 0 structures by 0.00 A. Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA2 GLY 39 OK 98 98 100 100 4.5-4.6 2.9/1505=91, 2.9/1506=91, 2.2/1509=86, 2.2/1508=79...(11) HB3 TRP 72 - HA2 GLY 39 far 0 87 0 - 6.2-7.9 HA ARG 44 - HA2 GLY 39 far 0 96 0 - 9.8-10.4 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 2 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 100 100 100 100 4.1-4.4 2.3/1505=95, 2.3/1506=95, 1.8/1509=88, ~1556=73...(12) HB2 PRO 38 - HA2 GLY 39 far 0 100 0 - 6.1-6.6 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 3 assignments used, quality = 0.60: HG3 PRO 40 + HA2 GLY 39 OK 60 60 100 100 4.1-4.4 2.3/1505=89, 2.3/1506=89, 1.8/1508=69, ~1556=64...(12) HB2 GLU 41 - HA2 GLY 39 far 0 57 0 - 4.8-6.5 HB3 PRO 38 - HA2 GLY 39 far 0 100 0 - 4.9-5.7 Violated in 0 structures by 0.00 A. Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 42 + HA2 GLY 39 OK 100 100 100 100 4.3-5.0 1504/1.8=90, 646/2.9=69, 1517/5.2=45, 1526/5.9=42...(10) Violated in 3 structures by 0.02 A. Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.47 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.98: QB PRO 40 + HA3 GLY 39 OK 98 98 100 100 5.0-5.2 2.9/1556=97, 5.5=97, 1507/1.8=91, ~1557=77...(14) HB3 TRP 72 - HA3 GLY 39 far 0 87 0 - 6.3-8.0 HA ARG 44 - HA3 GLY 39 far 0 96 0 - 9.4-10.4 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 + HA2 GLY 39 OK 78 78 100 100 2.3-2.7 2.9=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 + HA3 GLY 39 OK 78 78 100 100 2.3-2.9 2.9=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 + HA3 GLY 39 OK 99 99 100 100 2.3-2.9 2.9=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 = 0.96: QB ALA 42 + HB2 PRO 38 OK 96 99 100 96 2.4-4.2 1526/2.2=79, 646/3.9=49, 1504/5.2=38, 1510/5.2=34 Violated in 0 structures by 0.00 A. Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 68 + HB2 PRO 38 far 0 97 0 - 6.8-9.5 Violated in 20 structures by 4.07 A. Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.61 A increased from 3.21 A): 2 out of 7 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 66 87 80 95 3.6-3.9 3177/2266=28, ~1129=26, ~3787=24, ~3811=23...(14) HA GLN 59 - HB2 PRO 112 far 0 70 0 - 6.8-7.6 HA ALA 116 - HB2 PRO 112 far 0 78 0 - 6.9-7.4 HA LEU 65 - HB2 PRO 112 far 0 66 0 - 7.6-8.9 HA ALA 115 - HB2 PRO 112 far 0 87 0 - 7.8-8.2 HA GLN 82 - HB2 PRO 112 far 0 75 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 100 100 3.4-3.4 3.4=100 Violated in 0 structures by 0.00 A. Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QD PRO 38 OK 100 100 100 100 1.9-2.2 1475=100, 3.0/1497=25, 1522/2.0=24, 3.0/1476=23...(8) Violated in 0 structures by 0.00 A. Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 4.25 A increased from 3.78 A): 1 out of 1 assignment used, quality = 1.00: HA ASP 37 + QG PRO 38 OK 100 100 100 100 3.8-4.1 1521/2.0=100, 5.2=54, ~1497=42, ~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 2 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 - 8.2-11.1 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 0 90 0 - 3.5-5.0 QD PRO 38 - HG LEU 68 far 0 99 0 - 9.9-13.6 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 6 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 0 97 0 - 2.9-6.5 HB2 GLN 64 - HG LEU 68 far 0 79 0 - 4.7-6.8 HG2 PRO 40 - QG PRO 38 far 0 100 0 - 7.7-9.0 HG3 GLU 67 - QG PRO 38 far 0 99 0 - 7.9-13.6 HB2 PRO 38 - HG LEU 68 far 0 99 0 - 9.9-12.8 Violated in 0 structures by 0.00 A. Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 4.11 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.87: QB ALA 42 + QG PRO 38 OK 87 100 98 89 3.0-4.1 1517/2.2=62, 646/4.8=35, 1504/5.9=27, 1510/5.9=25...(6) QB ALA 42 - HG LEU 68 far 0 99 0 - 7.0-8.3 Violated in 2 structures by 0.02 A. Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 1 out of 7 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 68 far 0 71 0 - 7.3-9.9 HB2 ARG 44 - HG LEU 68 far 0 74 0 - 7.4-10.1 HB3 LEU 68 - QG PRO 38 far 0 97 0 - 8.3-13.4 HG3 ARG 70 - HG LEU 68 far 0 99 0 - 8.6-11.5 HB2 ARG 44 - QG PRO 38 far 0 76 0 - 8.6-12.4 Violated in 0 structures by 0.00 A. Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 4.57 A increased from 3.84 A): 2 out of 10 assignments used, quality = 0.97: QB ALA 43 + HG LEU 68 OK 95 99 100 96 3.9-4.6 1633/2.1=87, ~1582=53, ~809=24, ~197=7 QB ALA 43 + QG PRO 38 OK 30 100 50 60 3.2-7.1 4.6/1526=51, 1631/8.7=14, ~3807=5 QG ARG 66 - HG LEU 68 far 0 79 0 - 6.2-8.4 QG ARG 48 - HG LEU 68 far 0 98 0 - 6.4-10.7 HG LEU 45 - HG LEU 68 far 0 99 0 - 6.9-12.0 QG ARG 74 - QG PRO 38 far 0 68 0 - 7.2-10.8 HG LEU 45 - QG PRO 38 far 0 100 0 - 7.9-11.9 QB ALA 95 - HG LEU 68 far 0 99 0 - 8.6-10.1 QG ARG 74 - HG LEU 68 far 0 66 0 - 9.8-11.1 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 2.0-3.4 1497=100, 3.0/1475=87, 1.8/1476=78, 1498/2.0=60...(8) HB3 TRP 72 - QD PRO 38 far 0 71 0 - 7.1-10.8 Violated in 0 structures by 0.00 A. Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.93: HB3 ASP 37 + QD PRO 38 OK 93 93 100 100 1.9-3.8 1476=91, 3.0/1475=87, 1.8/1497=83, ~1498=44...(8) Violated in 0 structures by 0.00 A. Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 100 100 2.9-2.9 2.9=100 HG2 PRO 40 - QD PRO 38 far 0 100 0 - 8.0-8.8 HG3 GLU 67 - QD PRO 38 far 0 99 0 - 9.1-15.2 Violated in 0 structures by 0.00 A. Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 1 out of 3 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 100 100 2.0-2.0 2.0=100 HB2 GLU 41 - QD PRO 38 far 0 99 0 - 6.6-10.0 HG LEU 68 - QD PRO 38 far 0 99 0 - 9.9-13.6 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 + HA2 GLY 39 OK 99 99 100 100 2.3-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 1 out of 1 assignment used, quality = 1.00: H GLY 39 + QD PRO 38 OK 100 100 100 100 2.6-3.7 5.0=84, 2529/2.0=71, 643/1476=49, 642/4.4=48...(7) 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 4 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 40 far 0 60 0 - 5.0-6.3 QB PRO 75 - QB PRO 40 far 0 76 0 - 9.0-9.7 QB GLU 67 - QB PRO 40 far 0 97 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 4 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 ASP 120 + HG2 PRO 58 OK 20 81 33 78 3.7-4.0 1486=41, 1.8/1489=38, 1494/805=23, 1488/1755=12 HB3 TRP 72 - HG2 PRO 40 far 0 73 0 - 5.1-6.0 HA ARG 44 - HG2 PRO 40 far 0 99 0 - 7.4-8.6 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 3 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.2-2.2 2.2=100 HB3 TRP 72 - HG3 PRO 40 far 0 73 0 - 5.4-6.5 HA ARG 44 - HG3 PRO 40 far 0 99 0 - 8.1-9.5 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 5 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 97 - HG3 PRO 98 far 0 59 0 - 6.5-7.1 HG3 GLU 76 - HG3 PRO 40 far 0 95 0 - 7.6-11.5 HB2 PRO 38 - HG3 PRO 40 far 0 100 0 - 9.0-10.6 QG GLU 54 - HG3 PRO 98 far 0 65 0 - 9.7-10.6 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 3 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 QA GLY 128 - HG2 PRO 58 far 0 94 0 - 5.6-19.9 HA GLU 54 - HG2 PRO 58 far 0 83 0 - 5.8-6.4 Violated in 0 structures by 0.00 A. Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 100 100 2.3-2.7 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 57 57 100 100 2.3-2.3 2.3=100 QA GLY 128 - HG3 PRO 98 far 0 61 0 - 7.0-23.8 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 1 assignment used, quality = 0.99: HA PRO 40 + HG3 PRO 40 OK 99 99 100 100 3.9-4.0 3.8=100 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 1 assignment used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 100 100 100 100 3.9-3.9 3.8=100 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; 5.17 A increased from 4.60 A): 1 out of 2 assignments used, quality = 0.62: HB2 ASP 37 + HD3 PRO 40 OK 62 76 100 81 4.6-5.2 642/641=57, 7.8/1554=29, 1498/7.4=23, 1497/8.0=20 HB3 TRP 72 - HD3 PRO 40 far 0 99 0 - 5.6-7.0 Violated in 0 structures by 0.00 A. Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 100 100 2.3-3.0 2.3=100 HB2 PRO 38 - HD3 PRO 40 far 0 100 0 - 7.3-8.4 HG3 GLU 76 - HD3 PRO 40 far 0 95 0 - 8.7-13.3 Violated in 0 structures by 0.00 A. Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 0 out of 3 assignments used, quality = 0.00: HB2 ASP 37 + HD2 PRO 40 far 0 76 0 - 5.7-6.3 HB3 TRP 72 + HD2 PRO 40 far 0 99 0 - 5.8-7.2 QB TYR 52 + HD3 PRO 98 far 0 87 0 - 7.5-8.6 Violated in 20 structures by 1.23 A. Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 1 out of 8 assignments used, quality = 0.95: HG2 PRO 40 + HD2 PRO 40 OK 95 95 100 100 2.3-3.0 2.3=100 QG GLU 125 - HD2 PRO 126 poor 16 48 50 68 1.9-4.8 4.4=39, 3.4/4083=27, ~4082=24, ~1453=7 HG2 PRO 97 - HD3 PRO 98 far 0 97 0 - 5.2-5.6 QG GLU 54 - HD2 PRO 126 far 0 63 0 - 7.7-14.0 HB2 PRO 38 - HD2 PRO 40 far 0 95 0 - 8.2-8.8 QG GLU 54 - HD3 PRO 98 far 0 85 0 - 8.5-9.3 HG3 GLU 76 - HD2 PRO 40 far 0 100 0 - 8.9-14.0 HG2 PRO 97 - HD2 PRO 126 far 0 75 0 - 9.7-16.3 Violated in 0 structures by 0.00 A. Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 1 out of 1 assignment used, quality = 1.00: HA2 GLY 39 + HD3 PRO 40 OK 100 100 100 100 1.9-2.3 1506=99, 1557/1.8=74, ~1556=49, 1509/2.3=46...(12) 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 3 assignments used, quality = 1.00: HA3 GLY 39 + HD3 PRO 40 OK 100 100 100 100 3.3-3.6 3.7=100 HA ALA 42 - HD3 PRO 40 far 0 99 0 - 7.2-8.5 HA ALA 43 - HD3 PRO 40 far 0 85 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.44 A increased from 3.24 A): 1 out of 5 assignments used, quality = 1.00: HA3 GLY 39 + HD2 PRO 40 OK 100 100 100 100 2.7-3.3 3.7=80, 1.8/1557=70, ~1506=44, ~1554=44...(14) HA LEU 96 - HD3 PRO 98 far 0 97 0 - 6.8-6.8 HA ALA 42 - HD2 PRO 40 far 0 99 0 - 6.9-8.5 HA ALA 43 - HD2 PRO 40 far 0 85 0 - 8.4-9.2 HA LEU 68 - HD2 PRO 40 far 0 100 0 - 9.8-12.4 Violated in 0 structures by 0.00 A. Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 1 out of 3 assignments used, quality = 0.99: HA2 GLY 39 + HD2 PRO 40 OK 99 99 100 100 2.3-2.5 3.7=83, 1.8/1556=73, 1554/1.8=69, 1509/2.3=43...(12) HA LEU 118 - HD2 PRO 126 far 0 44 0 - 7.5-14.8 HA GLU 53 - HD3 PRO 98 far 0 87 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 1 out of 2 assignments used, quality = 0.92: H GLU 41 + HD3 PRO 40 OK 92 92 100 100 2.6-3.9 1560/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H LEU 73 - HD3 PRO 40 far 0 93 0 - 7.9-9.0 Violated in 0 structures by 0.00 A. Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD3 PRO 40 OK 99 99 100 100 3.5-4.5 641=98, 2.9/1554=84, ~1556=60, ~1557=59...(15) 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 4 assignments used, quality = 0.92: H GLU 41 + HD2 PRO 40 OK 92 92 100 100 2.6-3.9 1558/1.8=79, 1562/2.3=74, 1566/2.3=70, 5.6=60...(11) H ARG 124 - HD2 PRO 126 far 2 48 5 - 4.2-7.5 H GLY 121 - HD2 PRO 126 far 0 68 0 - 6.8-12.7 H LEU 73 - HD2 PRO 40 far 0 93 0 - 7.9-9.2 Violated in 0 structures by 0.00 A. Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.98 A increased from 4.68 A): 1 out of 1 assignment used, quality = 0.99: H GLY 39 + HD2 PRO 40 OK 99 99 100 100 4.6-5.0 4.8=100 Violated in 5 structures by 0.01 A. Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.98: H GLU 41 + HG3 PRO 40 OK 98 98 100 100 2.2-4.2 1566/1.8=81, 5.0=76, 1558/2.3=70, 1560/2.3=69...(10) H LEU 73 - HG3 PRO 40 far 0 83 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 2 assignments used, quality = 0.00: H GLN 101 + HG3 PRO 98 far 0 58 0 - 7.2-7.4 H GLY 127 + HG3 PRO 98 far 0 47 0 - 9.0-22.6 Violated in 20 structures by 2.73 A. Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 0 assignments used, quality = 0.00: Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 1 out of 5 assignments used, quality = 1.00: H GLU 41 + HG2 PRO 40 OK 100 100 100 100 2.2-2.7 1562/1.8=73, 5.0=69, 1558/2.3=60, 1560/2.3=60...(11) H GLY 121 - HG2 PRO 58 far 0 99 0 - 4.8-5.3 H LEU 73 - HG2 PRO 40 far 0 68 0 - 7.1-7.8 H GLY 128 - HG2 PRO 58 far 0 66 0 - 8.1-21.0 H ALA 115 - HG2 PRO 58 far 0 83 0 - 8.5-8.9 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 1 assignment used, quality = 0.99: HD1 TRP 72 + QB PRO 40 OK 99 99 100 100 1.9-2.0 51/2.2=84, 221/2.2=79, 222/2.2=73, 220=41...(8) Violated in 0 structures by 0.00 A. Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 1 out of 2 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 100 100 3.1-3.4 3.7=100 H ARG 70 - QB PRO 40 far 0 100 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 1 out of 2 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 100 100 2.2-3.0 3.0=100 QB ARG 48 - HG3 GLU 41 far 0 95 0 - 9.5-11.1 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 3.0-4.2 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 2.1-4.2 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 3.2-3.7 664/1584=64, 127/3.6=43, 668/1582=30, ~1627=29...(8) H ARG 46 + HA ALA 42 OK 57 95 65 92 3.8-4.5 665/1583=50, 1952/1581=46, 126/1578=29, 127/6.4=21...(8) Violated in 0 structures by 0.00 A. Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 2 out of 6 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 100 100 2.8-2.9 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 100 100 2.8-2.9 2.9=100 H ALA 43 - HA ALA 42 far 12 83 15 - 3.5-3.6 H ALA 42 - HA ALA 43 far 0 100 0 - 5.1-5.5 HE21 GLN 71 - HA ALA 43 far 0 97 0 - 5.1-8.6 HE21 GLN 71 - HA ALA 42 far 0 90 0 - 9.5-13.0 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 = 0.89: H LEU 45 + HA ALA 42 OK 75 79 100 95 3.6-4.0 685/1583=48, 4.5/1581=47, 680=46, 130/5.4=25...(9) H LEU 45 + HA ALA 43 OK 54 87 68 93 3.9-4.8 124/3.6=51, 680=37, 684/1584=36, 126/1576=32...(8) Violated in 0 structures by 0.00 A. Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 2 out of 2 assignments used, quality = 0.80: H ARG 44 + HA ALA 43 OK 73 73 100 100 3.5-3.6 3.6=100 H ARG 44 + HA ALA 42 OK 26 66 40 99 4.2-4.8 121/3.6=64, 579/3.0=63, 716/5.0=44, 160/5.4=37...(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 5 assignments used, quality = 0.95: QD ARG 46 + HA ALA 43 OK 83 84 100 98 1.9-4.3 2.1/1584=78, ~1627=45, 694/2.9=43, 1797/4.9=37...(7) QD ARG 46 + HA ALA 42 OK 71 92 85 91 3.0-5.6 1797/2.1=67, 694/3.6=39, 682/680=20, 661/1576=17...(7) HB2 PHE 50 - HA ALA 43 far 0 75 0 - 7.9-9.0 HD2 ARG 70 - HA ALA 43 far 0 90 0 - 9.4-11.4 HA LEU 73 - HA ALA 43 far 0 95 0 - 9.7-10.3 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 3 assignments used, quality = 0.85: QD1 LEU 45 + HA ALA 42 OK 85 94 100 91 1.9-3.7 1948=64, 3.1/1583=45, 1951/3.0=20, 4.5/1578=19...(8) QD1 LEU 45 - HA ALA 43 far 0 99 0 - 5.0-6.6 Violated in 3 structures by 0.02 A. Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 1 out of 5 assignments used, quality = 0.99: QD2 LEU 68 + HA ALA 43 OK 99 100 100 99 2.4-3.3 2504/2.1=90, 2505/1584=51, ~1528=34, 809=28...(7) QD2 LEU 68 - HA ALA 42 far 0 95 0 - 6.3-7.3 QD2 LEU 87 - HA ALA 43 far 0 60 0 - 9.9-10.4 HG LEU 65 - HA ALA 43 far 0 99 0 - 10.0-11.4 Violated in 0 structures by 0.00 A. Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 4.12 A increased from 3.66 A): 1 out of 6 assignments used, quality = 0.83: HB2 LEU 45 + HA ALA 42 OK 83 95 100 88 2.8-4.1 3.1/1581=67, 685/680=31, 665/1576=20, ~1951=17...(7) HB2 LEU 45 - HA ALA 43 far 0 100 0 - 4.9-6.5 QB ARG 48 - HA ALA 43 far 0 78 0 - 7.3-8.0 QB ARG 48 - HA ALA 42 far 0 71 0 - 7.9-8.6 HG2 ARG 70 - HA ALA 43 far 0 90 0 - 9.4-12.1 Violated in 0 structures by 0.00 A. Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.86: QB ARG 46 + HA ALA 43 OK 86 99 100 87 2.2-3.3 1627/2.1=37, 2505/1582=30, 664/1576=28, 2.1/1580=25...(7) QB ARG 46 - HA ALA 42 far 0 93 0 - 4.3-5.1 HB2 LEU 65 - HA ALA 43 far 0 93 0 - 9.9-12.2 Violated in 0 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 7 assignments used, quality = 0.54: HG2 GLU 41 + HA ALA 42 OK 54 66 95 86 4.0-5.6 ~701=47, 6.7=45, 26/6.1=27, 734/6.4=27 HB2 PRO 38 - HA ALA 42 poor 18 63 33 88 4.7-7.4 ~1526=67, 1517/2.1=63 HB2 PRO 38 - HA ALA 43 far 0 71 0 - 6.1-8.5 HG2 GLU 41 - HA ALA 43 far 0 73 0 - 7.3-8.9 HG2 PRO 40 - HA ALA 42 far 0 63 0 - 7.3-7.9 HG2 PRO 40 - HA ALA 43 far 0 71 0 - 8.5-9.1 HB2 GLN 64 - HA ALA 43 far 0 98 0 - 9.7-11.4 Violated in 1 structures by 0.02 A. Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.53 A increased from 4.27 A): 1 out of 5 assignments used, quality = 1.00: QQG VAL 104 + HA ALA 102 OK 100 100 100 100 3.8-4.3 1219/513=70, 1211/2.9=67, 4.6/1587=58, 3583/3.6=56...(16) QG2 ILE 100 - HA ALA 102 far 0 65 0 - 6.5-6.8 QD1 LEU 122 - HA ALA 102 far 0 100 0 - 6.8-7.3 QD2 LEU 122 - HA ALA 102 far 0 100 0 - 7.0-7.7 QD1 ILE 100 - HA ALA 102 far 0 99 0 - 8.1-8.4 Violated in 0 structures by 0.00 A. Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 1 out of 3 assignments used, quality = 0.96: QB GLN 105 + HA ALA 102 OK 96 99 100 96 2.3-3.5 2.1/1588=51, 1216/513=47, 3.8/496=29, 4.6/1586=26...(10) HG3 PRO 97 - HA ALA 102 far 0 97 0 - 8.6-10.5 HG3 PRO 98 - HA ALA 102 far 0 95 0 - 9.4-9.8 Violated in 1 structures by 0.00 A. Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 1 out of 3 assignments used, quality = 0.76: QG GLN 105 + HA ALA 102 OK 76 76 100 100 2.2-3.9 2.1/1587=86, 4095=71, 2.3/496=56, 4097/2.1=53...(9) HG2 GLN 101 - HA ALA 102 far 0 100 0 - 6.3-6.4 HB2 PRO 98 - HA ALA 102 far 0 78 0 - 7.1-7.5 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 1 assignment used, quality = 0.00: HD2 PRO 109 + HA ALA 102 far 0 73 0 - 8.8-9.7 Violated in 20 structures by 5.35 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 3.5-4.6 496=99, 2.3/1588=87, 3.8/1587=77, 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 2 assignments used, quality = 0.93: H ARG 103 + HA ALA 102 OK 93 93 100 100 3.5-3.5 3.6=100 H ILE 100 - HA ALA 102 far 0 98 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 100 100 2.8-2.9 2.9=100 H GLY 106 - HA ALA 102 far 0 92 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA ALA 102 OK 100 100 100 100 3.4-3.8 513=98, 1216/1587=77, 495/3.6=58, 1218/2.1=56...(12) 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 = 0.97: QD2 LEU 62 + QB ALA 61 OK 97 100 98 100 3.1-4.2 888/882=71, 2.1/1596=68, 2361/1598=61, 147/4.6=56...(13) QD1 LEU 73 - QB ALA 61 far 0 100 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.76 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.87: QD1 LEU 62 + QB ALA 61 OK 87 87 100 100 2.6-4.7 2.1/1595=81, 889/882=78, 2.1/2282=62, 4.0/1603=60...(13) 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 1 assignment used, quality = 0.96: QD2 LEU 65 + QB ALA 61 OK 96 96 100 100 3.3-4.7 2.1/1598=91, 2.1/1599=83, 272/266=62, 281/277=61...(11) Violated in 2 structures by 0.00 A. Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + QB ALA 61 OK 100 100 100 100 2.1-3.0 2.1/1599=60, 2.1/1597=51, 271/266=49, 284/277=44...(12) QD2 LEU 89 - QB ALA 61 far 0 93 0 - 7.0-7.7 QD1 LEU 87 - QB ALA 61 far 0 96 0 - 8.8-9.7 QD1 LEU 84 - QB ALA 61 far 0 96 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.37: HG LEU 65 + QB ALA 61 OK 37 83 45 99 3.6-5.6 2.1/1598=81, 2.1/1597=63, 270/266=44, 283/277=41...(7) QG2 VAL 119 - QB ALA 61 far 0 93 0 - 4.9-5.5 QD2 LEU 68 - QB ALA 61 far 0 60 0 - 8.2-9.1 Violated in 17 structures by 0.52 A. Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 1 out of 3 assignments used, quality = 0.90: QG2 THR 56 + QB ALA 61 OK 90 93 98 99 2.0-3.6 1768=68, 894/2.9=50, 248/244=35, 236/233=29...(12) HB3 LEU 62 - QB ALA 61 far 0 89 0 - 4.4-5.4 HG3 GLN 91 - QB ALA 61 far 0 87 0 - 4.9-8.0 Violated in 4 structures by 0.02 A. Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 55 + QB ALA 61 far 0 97 0 - 6.0-7.3 QB ALA 115 + QB ALA 61 far 0 87 0 - 6.2-6.7 Violated in 20 structures by 2.56 A. Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 1 out of 1 assignment used, quality = 0.68: QB TYR 52 + QB ALA 61 OK 68 68 100 100 2.9-4.0 2.1/1665=98, 262/266=71, 3.9/1664=70, 4.0/1672=62...(7) 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 8 assignments used, quality = 0.81: HA LEU 62 + QB ALA 61 OK 81 81 100 100 3.6-3.8 3.0/882=84, 4.6=83, 2368/1598=51, 4.0/1595=48...(13) HA GLU 54 - QB ALA 61 far 0 60 0 - 5.3-6.2 HD3 PRO 58 - QB ALA 61 far 0 95 0 - 5.6-6.0 HD2 PRO 97 - QB ALA 61 far 0 90 0 - 6.6-7.7 HA GLU 113 - QB ALA 61 far 0 100 0 - 6.8-7.4 HA ARG 66 - QB ALA 61 far 0 100 0 - 8.1-8.8 HA2 GLY 94 - QB ALA 61 far 0 93 0 - 9.1-9.8 HD3 PRO 112 - QB ALA 61 far 0 100 0 - 9.1-10.1 Violated in 0 structures by 0.00 A. Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.67: HA PHE 92 + QB ALA 61 OK 67 71 98 97 3.6-4.4 3230/1598=47, 84/266=45, 3.7/144=45, 5.6/158=36...(8) HA GLN 59 - QB ALA 61 far 0 96 0 - 4.8-5.1 HA PRO 112 - QB ALA 61 far 0 96 0 - 6.8-7.5 HA GLN 91 - QB ALA 61 far 0 100 0 - 7.0-8.1 Violated in 0 structures by 0.00 A. Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 58 + QB ALA 61 OK 93 100 100 93 2.5-3.1 42/244=43, 46/233=42, 872/2.9=36, 875/882=30...(9) Violated in 0 structures by 0.00 A. Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.85 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.61: HG3 GLU 60 + QB ALA 61 OK 61 63 98 99 4.4-5.1 4.8/1671=50, 2229/1600=47, ~891=45, 6.4=44...(11) HB VAL 88 - QB ALA 61 far 0 100 0 - 7.5-8.6 HB2 LEU 87 - QB ALA 61 far 0 100 0 - 9.1-10.1 QG GLU 99 - QB ALA 61 far 0 96 0 - 9.5-11.7 Violated in 2 structures by 0.02 A. Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 4.25 A increased from 3.58 A): 2 out of 8 assignments used, quality = 0.99: QG GLU 53 + QB ALA 61 OK 91 96 100 96 3.0-4.2 2078/1600=56, 2088/244=47, 4.5/1672=44, 2087/233=34...(6) HB2 GLU 60 + QB ALA 61 OK 89 92 98 100 4.0-4.1 891/2.9=67, 2236/1600=55, 3.0/1606=51, 2250/1671=50...(13) HB3 GLN 64 - QB ALA 61 far 0 100 0 - 5.6-6.1 QB GLU 67 - QB ALA 61 far 0 85 0 - 7.5-9.0 HB2 LEU 68 - QB ALA 61 far 0 78 0 - 7.5-10.2 QG GLU 90 - QB ALA 61 far 0 100 0 - 9.1-10.7 QB GLU 114 - QB ALA 61 far 0 65 0 - 9.6-10.0 QB GLU 85 - QB ALA 61 far 0 87 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 0 out of 2 assignments used, quality = 0.00: HG3 PRO 58 + QB ALA 61 far 0 65 0 - 5.6-6.0 HG3 GLU 113 + QB ALA 61 far 0 100 0 - 7.6-8.9 Violated in 20 structures by 1.58 A. Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG2 ILE 100 OK 99 100 100 99 1.7-2.3 2.1/3465=49, 3317=44, 3463/2.1=28, 3951/1610=24...(29) Violated in 0 structures by 0.00 A. Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.44: QG1 VAL 119 + QG2 ILE 100 OK 44 63 100 71 1.7-1.8 3951/1609=28, 3949/3465=24, 3953/3.2=18, 3.2/3946=14...(9) Violated in 0 structures by 0.00 A. Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 1 out of 3 assignments used, quality = 0.99: HG12 ILE 100 + QG2 ILE 100 OK 99 99 100 100 2.6-2.8 3.2=100 HB3 LEU 122 - QG2 ILE 100 far 0 100 0 - 3.7-4.8 HB2 LEU 96 - QG2 ILE 100 far 0 65 0 - 4.0-4.5 Violated in 0 structures by 0.00 A. Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 101 + QG2 ILE 100 far 0 78 0 - 4.6-6.0 QB GLU 99 + QG2 ILE 100 far 0 92 0 - 5.1-5.3 HB2 GLN 101 + QG2 ILE 100 far 0 68 0 - 5.1-5.9 QB GLU 54 + QG2 ILE 100 far 0 95 0 - 5.3-6.8 HB3 PRO 97 + QG2 ILE 100 far 0 100 0 - 6.2-6.5 HB2 GLU 125 + QG2 ILE 100 far 0 63 0 - 6.3-11.2 Violated in 20 structures by 0.79 A. Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.53 A increased from 4.03 A): 1 out of 4 assignments used, quality = 0.95: QG GLU 99 + QG2 ILE 100 OK 95 96 100 100 4.2-4.5 3475/3.2=62, 3477/3.2=60, 4.3/1674=57, 3457/2.1=53...(13) QB GLN 107 - QG2 ILE 100 far 0 65 0 - 6.2-7.8 QG GLU 125 - QG2 ILE 100 far 0 78 0 - 6.8-10.6 HB2 PRO 126 - QG2 ILE 100 far 0 93 0 - 8.6-14.9 Violated in 1 structures by 0.00 A. Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QG2 ILE 100 OK 100 100 100 100 3.3-3.6 3378/2.1=63, 2728/3.0=56, 3327/3465=51, 240/4.0=47...(26) QD ARG 103 - QG2 ILE 100 far 0 100 0 - 4.9-5.4 QD ARG 124 - QG2 ILE 100 far 0 87 0 - 7.0-10.1 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; 4.87 A increased from 4.10 A): 2 out of 7 assignments used, quality = 0.99: HA VAL 104 + QG2 ILE 100 OK 96 100 100 96 4.3-4.9 3.0/1676=75, 3590/1609=56, ~737=39, 488/1673=30...(7) HD2 PRO 97 + QG2 ILE 100 OK 81 81 100 100 4.7-5.0 1.8/1614=96, 1751/3465=77, 3483/2.1=73, ~3378=65...(26) HD3 PRO 58 - QG2 ILE 100 far 0 87 0 - 7.3-8.2 HA2 GLY 94 - QG2 ILE 100 far 0 98 0 - 7.7-8.5 HD2 PRO 126 - QG2 ILE 100 far 0 71 0 - 8.2-12.1 HA LEU 62 - QG2 ILE 100 far 0 90 0 - 9.4-11.0 HA GLU 113 - QG2 ILE 100 far 0 100 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 1 out of 3 assignments used, quality = 0.97: HA ILE 100 + QG2 ILE 100 OK 97 97 100 100 2.2-2.2 3.2=97, 2732/3.0=43, 3.0/1674=39, 2734/3.2=38...(26) HA PHE 92 - QG2 ILE 100 far 0 60 0 - 7.7-8.0 HA GLU 90 - QG2 ILE 100 far 0 90 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.66 A increased from 3.44 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 62 + QB ALA 116 OK 99 99 100 100 3.2-3.7 2.1/1619=82, 977/1662=39, 3836/1623=38, 2309/1657=33...(15) Violated in 1 structures by 0.00 A. Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 1 out of 1 assignment used, quality = 0.98: QD1 LEU 62 + QB ALA 116 OK 98 99 100 99 1.8-2.0 2.1/1618=49, 3837/1623=31, 978/1662=29, 3885/2.1=28...(20) Violated in 0 structures by 0.00 A. Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.43 A increased from 3.23 A): 1 out of 4 assignments used, quality = 0.97: HB3 PRO 58 + QB ALA 116 OK 97 100 98 100 3.2-3.5 2138=81, 1.8/2132=51, 2.3/1625=38, 3889/2.1=35...(20) QB GLN 59 - QB ALA 116 far 0 57 0 - 3.9-4.5 HB2 PRO 112 - QB ALA 116 far 0 87 0 - 4.6-5.1 HG2 PRO 109 - QB ALA 116 far 0 68 0 - 6.4-7.3 Violated in 3 structures by 0.01 A. Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.94 A increased from 3.50 A): 3 out of 6 assignments used, quality = 0.93: HG2 PRO 58 + QB ALA 116 OK 86 89 98 100 3.6-4.0 2.3/1620=78, 2.3/2132=62, 836/840=43, 3.8/1625=40...(14) HB VAL 119 + QB ALA 116 OK 35 68 53 97 4.0-5.6 1291/1294=49, ~1759=42, 3960/2.1=40, ~3959=30...(12) HG3 GLU 113 + QB ALA 116 OK 22 83 28 96 3.8-5.1 3.6/1623=61, 1.8/3838=40, 3839=39, 3835/1619=37...(8) HG3 GLU 114 - QB ALA 116 far 0 68 0 - 6.0-6.1 QG GLU 54 - QB ALA 116 far 0 83 0 - 7.4-9.1 HB2 LEU 89 - QB ALA 116 far 0 78 0 - 9.0-9.4 Violated in 0 structures by 0.00 A. Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 4.03 A increased from 3.59 A): 1 out of 4 assignments used, quality = 0.70: HG3 GLN 59 + QB ALA 116 OK 70 71 100 99 2.4-4.0 3.5/850=57, 3.5/856=56, 2205=51, 1.8/2206=46...(14) QG GLN 107 - QB ALA 116 far 0 93 0 - 8.0-9.6 HG2 GLU 60 - QB ALA 116 far 0 87 0 - 8.0-8.5 HG2 GLU 81 - QB ALA 116 far 0 99 0 - 9.6-12.6 Violated in 0 structures by 0.00 A. Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.90: HA GLU 113 + QB ALA 116 OK 90 92 100 98 2.4-2.9 3842=70, 975/1662=40, 3837/1619=35, 3836/1618=25...(12) HD3 PRO 58 - QB ALA 116 far 0 100 0 - 4.8-5.2 QA GLY 128 - QB ALA 116 far 0 71 0 - 6.6-19.7 HD3 PRO 112 - QB ALA 116 far 0 99 0 - 7.1-7.5 HA GLU 54 - QB ALA 116 far 0 87 0 - 7.6-8.2 HA VAL 104 - QB ALA 116 far 0 90 0 - 8.7-9.3 HA ARG 66 - QB ALA 116 far 0 95 0 - 9.2-10.1 HD2 PRO 97 - QB ALA 116 far 0 100 0 - 9.3-9.9 HA3 GLY 110 - QB ALA 116 far 0 99 0 - 9.9-10.1 Violated in 0 structures by 0.00 A. Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.95: HA ALA 117 + QB ALA 116 OK 95 96 100 100 3.7-3.9 2075=86, 2.9/1294=75, 868/856=37, 845/850=36...(8) HA3 GLY 57 - QB ALA 116 far 0 81 0 - 6.3-6.7 HA GLU 60 - QB ALA 116 far 0 99 0 - 6.7-7.1 HA THR 56 - QB ALA 116 far 0 73 0 - 9.7-10.0 HA GLU 53 - QB ALA 116 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 58 + QB ALA 116 OK 100 100 100 100 3.7-4.1 2.3/1620=93, 2.3/2132=81, 3.6/840=64, ~2136=52...(15) Violated in 0 structures by 0.00 A. Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLN 91 + QB ALA 43 far 0 63 0 - 8.3-9.9 QB ARG 66 + QB ALA 43 far 0 100 0 - 8.4-9.2 Violated in 20 structures by 4.01 A. Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 4.47 A increased from 3.76 A): 1 out of 3 assignments used, quality = 0.73: QB ARG 46 + QB ALA 43 OK 73 73 100 100 3.7-4.6 1584/2.1=73, 2505/1633=66, 3.3/1653=55, ~694=34...(15) HB2 ARG 74 - QB ALA 43 far 0 65 0 - 6.7-8.4 HB2 LEU 65 - QB ALA 43 far 0 100 0 - 7.9-9.8 Violated in 2 structures by 0.02 A. Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.68 A increased from 3.46 A): 1 out of 5 assignments used, quality = 0.72: QB GLN 71 + QB ALA 43 OK 72 97 100 75 2.2-3.8 4.0/1652=39, 5.3/1632=29, 6.0/2633=21, 6.0/2635=19 QB GLU 67 - QB ALA 43 far 0 99 0 - 5.4-7.2 HG3 PRO 40 - QB ALA 43 far 0 85 0 - 6.0-6.8 HB3 GLN 64 - QB ALA 43 far 0 97 0 - 7.9-9.6 QG GLU 90 - QB ALA 43 far 0 97 0 - 10.0-12.9 Violated in 3 structures by 0.01 A. Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 2 out of 4 assignments used, quality = 0.98: HB3 TRP 72 + QB ALA 43 OK 89 90 100 98 1.9-2.3 2633=56, 3.0/1632=56, 1.8/2635=40, 3.9/1652=37...(14) HA ARG 44 + QB ALA 43 OK 79 93 88 97 3.7-3.8 2.9/716=59, 4.5=47, 3.0/1825=31, ~123=21...(16) QB PRO 40 - QB ALA 43 far 0 97 0 - 3.9-4.5 HG2 GLN 64 - QB ALA 43 far 0 81 0 - 9.9-11.5 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 2 assignments used, quality = 0.85: HB2 TRP 72 + QB ALA 43 OK 65 65 100 100 2.2-3.1 1.8/2633=75, 3.0/1632=72, 3.9/1652=50, 2635=43...(9) HB2 PHE 47 + QB ALA 43 OK 56 81 98 72 3.9-4.3 1810/4.5=31, 6.3/1627=24, 7.1/1653=18, 674/678=17...(6) 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 1 assignment used, quality = 0.45: HA PRO 40 + QB ALA 43 OK 45 96 100 47 2.6-3.4 740/2.9=39, ~695=7, 10/2633=6 Violated in 6 structures by 0.01 A. Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.44 A increased from 3.24 A): 1 out of 1 assignment used, quality = 0.86: HA TRP 72 + QB ALA 43 OK 86 93 100 92 2.8-3.4 3.0/1652=44, 3.0/2633=41, 3.0/2635=32, 693/2.9=29...(7) Violated in 0 structures by 0.00 A. Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 68 + QB ALA 43 OK 99 100 100 99 1.8-2.4 2504=87, 1582/2.1=61, 2505/1627=44, 2.1/1528=42...(11) HG LEU 65 - QB ALA 43 far 0 99 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.50 A increased from 3.11 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 73 + QE MET 83 OK 100 100 100 100 1.7-3.5 2.1/2937=61, 1921=56, 2997/1636=56, 2.1/1912=42...(24) ?HB3 LEU 73 - QE MET 83 poor 11 39 70 38 2.2-4.8 1777/2937=11, 237/2648=8, 1915/1912=7, 2955/3.3=5...(8) HB3 ARG 44 - QE MET 83 far 0 92 0 - 8.3-9.6 QD2 LEU 62 - QE MET 83 far 0 99 0 - 9.9-11.1 Violated in 1 structures by 0.00 A. Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 1 out of 3 assignments used, quality = 0.44: QD1 LEU 84 + QE MET 83 OK 44 100 50 89 2.4-3.4 2994=29, 2997/1635=27, 3004/2977=20, 3067/2937=19...(15) ?HB3 LEU 73 - QE MET 83 poor 16 95 48 35 2.2-4.8 1932/2937=10, 2968/2977=6, 2954/3.3=5, 2962/4.2=5...(8) QD1 LEU 87 - QE MET 83 far 0 100 0 - 4.1-5.1 Violated in 19 structures by 0.37 A. Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 100 100 2.6-3.2 3.3=100 HB2 CYS 69 - QE MET 83 far 0 100 0 - 5.5-7.1 HD3 ARG 44 - QE MET 83 far 0 98 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 2 assignments used, quality = 0.00: HB VAL 77 + QE MET 83 far 0 99 0 - 4.4-6.3 HB2 LEU 68 + QE MET 83 far 0 81 0 - 9.5-11.4 Violated in 20 structures by 2.65 A. Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.56 A increased from 3.00 A): 1 out of 3 assignments used, quality = 0.87: HA LYS 80 + QE MET 83 OK 87 98 100 89 2.7-3.6 2861/1636=32, 2.9/1650=32, 2903/1648=29, 2991/2977=21...(10) HA LEU 84 - QE MET 83 far 0 87 0 - 4.3-5.4 HA ARG 66 - QE MET 83 far 0 85 0 - 7.2-8.3 Violated in 3 structures by 0.01 A. Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 4.23 A increased from 3.56 A): 1 out of 1 assignment used, quality = 0.97: HA MET 83 + QE MET 83 OK 97 100 98 100 4.1-4.2 3.0/2977=71, 2.9/1648=70, 2971/3.3=68, 311/3.3=63...(13) Violated in 1 structures by 0.04 A. Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 2 out of 4 assignments used, quality = 0.75: HD3 PRO 75 + QE MET 83 OK 56 63 100 90 2.7-3.9 3.6/1643=56, 2680/1636=30, 6.9/2648=18, 7.5/1897=14...(11) HA LEU 73 + QE MET 83 OK 43 60 73 98 3.5-4.7 4.0/2937=49, 4.0/1635=46, 3.0/1897=42, 4.3/1912=37...(13) QD ARG 74 - QE MET 83 far 2 97 3 - 4.1-6.5 HD2 ARG 70 - QE MET 83 far 0 78 0 - 5.0-7.9 Violated in 0 structures by 0.00 A. Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 4.16 A increased from 3.91 A): 1 out of 3 assignments used, quality = 0.86: HD2 ARG 78 + QE MET 83 OK 86 92 100 93 2.9-4.3 3.5/1645=66, 2803/3.3=31, 1067/1648=28, 2804=26...(9) HD3 ARG 66 - QE MET 83 far 0 97 0 - 8.9-11.1 HB3 PHE 47 - QE MET 83 far 0 95 0 - 9.7-11.0 Violated in 3 structures by 0.01 A. Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 75 + QE MET 83 OK 87 99 100 88 1.6-1.8 2676/1645=37, 2695/1636=28, 3.6/1641=24, 2714/1647=19...(13) Violated in 0 structures by 0.00 A. Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 5.21 A increased from 4.39 A): 3 out of 4 assignments used, quality = 0.99: HA SER 79 + QE MET 83 OK 98 100 100 98 4.4-5.1 3.6/1650=65, 5.4/1639=60, 6.0/1645=53, 5.8/1647=25...(8) HA VAL 77 + QE MET 83 OK 22 76 30 94 4.8-6.6 6.3/1645=48, 3.0/1018=42, 3.6/1647=40, 7.8/1642=28...(8) HB2 SER 79 + QE MET 83 OK 21 100 23 94 5.2-6.3 4.5/1650=55, 6.5/1639=45, 6.7/1645=43, 342/1646=22...(8) HA GLU 41 - QE MET 83 far 0 87 0 - 9.9-11.1 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 4 assignments used, quality = 0.93: HB3 ARG 78 + QE MET 83 OK 93 100 98 96 2.0-3.4 3.5/1642=35, 2946/3.3=30, 2676/1643=30, 2822=30...(14) HG3 ARG 70 - QE MET 83 far 0 100 0 - 5.8-6.7 HB3 LEU 68 - QE MET 83 far 0 89 0 - 9.3-10.7 Violated in 2 structures by 0.02 A. Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 5.47 A increased from 4.61 A): 1 out of 3 assignments used, quality = 0.92: H GLN 82 + QE MET 83 OK 92 92 100 100 5.1-5.4 347/1648=85, 2905/1639=68, 2982/3.3=66, 6.3/1640=48...(12) H GLU 85 - QE MET 83 far 0 99 0 - 6.0-6.5 HE21 GLN 71 - QE MET 83 far 0 100 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.81 A increased from 3.59 A): 2 out of 2 assignments used, quality = 0.98: H LEU 84 + QE MET 83 OK 89 100 90 99 3.6-4.2 1080/1636=54, 353/1648=52, 1078/2977=51, 3.6/1640=44...(11) H ARG 78 + QE MET 83 OK 83 87 100 96 2.2-3.8 1026/1645=49, 2714/1643=45, 1022/3.3=29, 1025=26...(12) 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 1 assignment used, quality = 0.93: H MET 83 + QE MET 83 OK 93 93 100 100 3.4-3.7 1070=81, 1068/3.3=52, 2.9/1640=50, 4.0/2977=45...(17) Violated in 0 structures by 0.00 A. Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 0 out of 1 assignment used, quality = 0.00: H GLU 81 + QE MET 83 far 0 100 0 - 5.6-6.1 Violated in 20 structures by 1.22 A. Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.79: H LYS 80 + QE MET 83 OK 79 81 100 98 4.6-5.0 2.9/1639=92, 3.6/1644=41, 7.7/1645=29, 7.7/1646=25...(7) Violated in 0 structures by 0.00 A. Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: HD1 TRP 72 + QB ALA 43 far 0 98 0 - 4.6-5.0 HZ PHE 47 + QB ALA 43 far 0 99 0 - 8.2-8.7 Violated in 20 structures by 1.04 A. Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 4.03 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.96: H TRP 72 + QB ALA 43 OK 96 98 100 98 3.3-3.9 3.0/1632=71, 4.0/1628=51, 228/2633=49, 229/2635=43...(8) QE PHE 47 - QB ALA 43 far 0 93 0 - 6.6-7.1 HZ2 TRP 72 - QB ALA 43 far 0 97 0 - 7.0-7.7 Violated in 0 structures by 0.00 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 4.5-4.8 3.3/1627=67, ~1584=50, 2532/1633=49, 127/3.5=40...(18) H LEU 87 - QB ALA 43 far 0 100 0 - 9.7-10.1 Violated in 4 structures by 0.01 A. Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 100 99 2.2-2.3 2.9=99 HE21 GLN 71 - QB ALA 43 far 5 100 5 - 3.1-6.0 H ALA 42 - QB ALA 43 far 0 97 0 - 4.2-4.6 Violated in 0 structures by 0.00 A. Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 1 out of 1 assignment used, quality = 0.97: H ARG 44 + QB ALA 43 OK 97 97 100 100 2.4-2.7 716=100, 121/2.9=54, 4.0/1825=26, 2.9/1629=26...(17) Violated in 0 structures by 0.00 A. Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 2 out of 5 assignments used, quality = 1.00: HE22 GLN 59 + QB ALA 116 OK 100 100 100 100 1.9-2.2 856=83, 1.7/850=69, 3.5/1622=42, 857/1619=36...(15) HZ PHE 92 + QB ALA 116 OK 75 76 100 99 2.4-3.3 3892/2.1=58, 176=57, 2.2/162=54, 2174/1620=40...(15) QD PHE 92 - QB ALA 116 far 0 100 0 - 4.0-4.5 H LEU 96 - QB ALA 116 far 0 83 0 - 8.7-9.6 HE22 GLN 107 - QB ALA 116 far 0 92 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.78: QE PHE 92 + QB ALA 116 OK 78 78 100 100 2.9-3.4 2.2/176=73, 162=71, ~117=54, 2309/1618=51...(21) QD PHE 50 - QB ALA 116 far 0 100 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 59 + QB ALA 116 OK 99 99 100 100 1.8-3.0 850=97, 1.7/856=84, 3.5/1622=57, 165/840=44...(15) H GLY 57 - QB ALA 116 far 0 97 0 - 7.9-8.1 H LEU 122 - QB ALA 116 far 0 85 0 - 7.9-8.1 HE21 GLN 64 - QB ALA 116 far 0 68 0 - 8.7-9.9 H ALA 95 - QB ALA 116 far 0 96 0 - 9.0-9.6 HE21 GLN 101 - QB ALA 116 far 0 100 0 - 9.6-10.7 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 4 assignments used, quality = 0.94: H ALA 117 + QB ALA 116 OK 94 95 100 100 2.8-3.0 1294=94, 533/1662=49, 2.9/1624=38, 1695/4.7=29...(16) H ALA 61 - QB ALA 116 far 0 90 0 - 5.3-5.8 H GLY 94 - QB ALA 116 far 0 100 0 - 9.1-9.6 H GLU 90 - QB ALA 116 far 0 68 0 - 9.7-10.0 Violated in 0 structures by 0.00 A. Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 0 out of 2 assignments used, quality = 0.00: H VAL 119 + QB ALA 116 far 0 100 0 - 4.7-5.0 H GLN 91 + QB ALA 116 far 0 96 0 - 9.4-9.8 Violated in 20 structures by 0.96 A. Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 1 out of 3 assignments used, quality = 0.99: H LEU 62 + QB ALA 116 OK 99 100 100 100 4.2-4.7 889/1619=81, 888/1618=71, 132/162=56, 161/840=45...(6) H LEU 93 - QB ALA 116 far 0 85 0 - 7.0-7.6 H GLN 64 - QB ALA 116 far 0 93 0 - 7.4-8.1 Violated in 0 structures by 0.00 A. Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: H ALA 116 + QB ALA 116 OK 99 100 100 99 2.0-2.2 2.9=92, 533/1294=39, 975/1623=28, 978/1619=23...(16) H GLN 59 - QB ALA 116 far 5 92 5 - 3.1-3.7 H LEU 89 - QB ALA 116 far 0 100 0 - 8.5-8.9 Violated in 0 structures by 0.00 A. Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 5.02 A increased from 4.73 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 116 OK 100 100 100 100 4.5-4.9 1271=97, 2.9/1623=95, 634/1662=69, 1274/1619=67...(17) H GLY 110 - QB ALA 116 far 0 96 0 - 8.5-8.9 H VAL 88 - QB ALA 116 far 0 60 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.79 A increased from 3.37 A): 1 out of 1 assignment used, quality = 0.76: QE TYR 52 + QB ALA 61 OK 76 76 100 100 3.2-3.6 2.2/244=85, 233=73, 46/1605=45, 109/158=43...(12) Violated in 0 structures by 0.00 A. Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 1 out of 1 assignment used, quality = 0.80: QD TYR 52 + QB ALA 61 OK 80 81 100 99 2.0-2.7 244=77, 2.2/233=54, 2.1/1602=32, 42/1605=31...(11) Violated in 0 structures by 0.00 A. Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 2 out of 3 assignments used, quality = 1.00: QE PHE 92 + QB ALA 61 OK 100 100 100 100 2.2-2.6 158=89, 2.2/144=45, 130/2.9=40, 132/882=39...(13) QD PHE 50 + QB ALA 61 OK 23 78 30 98 3.5-4.0 2.2/266=69, 277=48, ~71=37, 284/1598=34...(10) HD2 HIS 51 - QB ALA 61 far 0 98 0 - 5.8-6.8 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 1 assignment used, quality = 0.67: QE PHE 50 + QB ALA 61 OK 67 68 100 98 1.9-2.0 266=65, 2.2/277=48, 2258/2.1=45, 60/244=37...(10) Violated in 0 structures by 0.00 A. Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + QB ALA 61 far 0 100 0 - 6.4-7.3 H GLU 67 + QB ALA 61 far 0 93 0 - 7.6-8.3 Violated in 20 structures by 3.02 A. Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 1 out of 4 assignments used, quality = 0.89: H ALA 61 + QB ALA 61 OK 89 89 100 100 2.0-2.1 2.9=100 H GLU 114 - QB ALA 61 far 0 76 0 - 9.1-9.7 H LEU 118 - QB ALA 61 far 0 65 0 - 9.7-10.0 H ARG 123 - QB ALA 61 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + QB ALA 61 OK 100 100 100 100 2.3-2.7 882=99, 177/2.9=54, 3.0/1603=35, 888/1595=26...(23) H GLN 64 - QB ALA 61 far 0 100 0 - 4.4-4.7 H LEU 93 - QB ALA 61 far 0 98 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.55 A increased from 4.04 A): 1 out of 2 assignments used, quality = 0.94: H GLU 60 + QB ALA 61 OK 94 95 100 100 4.2-4.4 172/2.9=83, 175/882=65, 5.6=54, 1776/1600=54...(12) H CYS 69 - QB ALA 61 far 0 100 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.73: H GLU 53 + QB ALA 61 OK 73 78 100 94 2.5-3.7 61/244=68, 4.0/1602=44, 797/266=35, 6.6/1664=26...(6) H GLN 59 - QB ALA 61 far 0 83 0 - 4.7-5.2 H GLN 101 - QB ALA 61 far 0 65 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 5.50 A increased from 4.64 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 - QG2 ILE 100 poor 20 68 100 29 5.1-5.6 488/1616=24, 1243/3543=4, 1243/456=2 QD PHE 92 - QG2 ILE 100 far 5 99 5 - 5.8-6.2 H LEU 96 - QG2 ILE 100 far 2 98 3 - 5.8-6.1 HE22 GLN 59 - QG2 ILE 100 far 0 96 0 - 8.2-9.2 Violated in 0 structures by 0.00 A. Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + QG2 ILE 100 OK 96 96 100 100 3.8-3.8 4.0=88, 235/2.1=86, 3.0/1617=71, 237/3.2=64...(24) H ARG 103 - QG2 ILE 100 far 4 89 5 - 4.1-4.4 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 5 assignments used, quality = 0.89: HE21 GLN 101 + QG2 ILE 100 OK 70 89 80 99 4.8-6.4 1201/1609=68, 481/1677=53, 1202/3465=53, 475/5.9=42...(9) H LEU 122 + QG2 ILE 100 OK 63 99 100 63 4.8-5.2 1328/1610=42, 616/3946=30, 5.9/4039=6, 6.3/4021=3 H ALA 95 - QG2 ILE 100 far 0 73 0 - 7.3-7.9 HE21 GLN 59 - QG2 ILE 100 far 0 83 0 - 7.9-9.0 H GLY 57 - QG2 ILE 100 far 0 78 0 - 8.4-9.3 Violated in 0 structures by 0.00 A. Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.93: H VAL 104 + QG2 ILE 100 OK 93 99 100 94 3.2-3.6 737/1617=63, 725/1609=56, 738/5.9=34, 3.0/1616=30...(7) H ARG 124 - QG2 ILE 100 far 0 63 0 - 5.0-7.2 H GLY 121 - QG2 ILE 100 far 0 99 0 - 5.8-6.2 H ALA 115 - QG2 ILE 100 far 0 65 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 1 out of 4 assignments used, quality = 0.95: H GLN 101 + QG2 ILE 100 OK 95 95 100 100 3.4-3.6 1136/2.1=80, 4.3=74, 3.6/1617=62, 231/1674=58...(21) H ALA 116 - QG2 ILE 100 far 0 100 0 - 6.8-7.2 H GLY 127 - QG2 ILE 100 far 0 83 0 - 7.7-15.7 H GLN 59 - QG2 ILE 100 far 0 83 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.69 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QB ALA 115 OK 100 100 100 100 4.0-4.5 2289/3742=72, 147/1687=72, 166/1688=61, 977/982=61...(12) Violated in 0 structures by 0.00 A. Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 1 out of 1 assignment used, quality = 0.73: QD1 LEU 96 + QB ALA 115 OK 73 81 100 91 2.9-3.4 3320=48, 165/1688=46, 148/1687=38, 182/178=21...(8) Violated in 0 structures by 0.00 A. Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 3.07 A increased from 2.89 A): 1 out of 3 assignments used, quality = 0.53: QD2 LEU 89 + QB ALA 115 OK 53 65 100 81 2.5-3.0 3744/3742=33, 1287/2.9=32, 1942=18, 3200/1687=18...(8) QD1 LEU 65 - QB ALA 115 far 0 97 0 - 5.9-6.6 QD1 LEU 87 - QB ALA 115 far 0 71 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 2 out of 9 assignments used, quality = 0.80: QD2 LEU 118 + QB ALA 115 OK 67 81 85 98 3.4-3.5 3937/2.1=38, ~3942=31, 3917/2.9=29, 3685/3686=28...(22) QQG VAL 104 + QB ALA 115 OK 39 78 100 50 2.3-2.9 3591/3320=18, 3580/1688=17, 3579/1687=11, 1.9/1684=8...(6) QG2 ILE 100 - QB ALA 115 far 0 99 0 - 4.5-4.8 QD1 LEU 122 - QB ALA 115 far 0 71 0 - 5.0-5.5 QG1 VAL 88 - QB ALA 115 far 0 95 0 - 5.5-5.8 HB3 LEU 96 - QB ALA 115 far 0 68 0 - 6.2-6.6 QD1 ILE 100 - QB ALA 115 far 0 93 0 - 6.2-6.7 QD2 LEU 122 - QB ALA 115 far 0 68 0 - 6.7-7.2 QD2 LEU 86 - QB ALA 115 far 0 100 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 1 out of 7 assignments used, quality = 1.00: HG3 PRO 109 + QB ALA 115 OK 100 100 100 100 1.9-2.6 2.3/3686=56, 3887/2.1=56, 2.3/1686=48, 1.8/1685=39...(19) HG LEU 89 - QB ALA 115 far 0 89 0 - 4.4-5.3 HB2 LEU 62 - QB ALA 115 far 0 100 0 - 5.7-7.8 HG3 ARG 103 - QB ALA 115 far 0 100 0 - 6.8-10.0 HB2 ARG 108 - QB ALA 115 far 0 92 0 - 7.5-8.0 HG3 ARG 123 - QB ALA 115 far 0 100 0 - 8.8-10.7 QB LEU 84 - QB ALA 115 far 0 99 0 - 9.1-9.8 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 8 assignments used, quality = 0.93: HB3 PRO 109 + QB ALA 115 OK 73 73 100 100 2.8-3.2 2.3/1682=60, 1283/2.9=53, 3686=48, 1.8/1684=40...(16) HG LEU 118 + QB ALA 115 OK 72 73 100 98 3.5-3.7 3888/2.1=56, 2.1/1681=47, ~3942=38, ~3937=34...(12) HB2 LEU 93 - QB ALA 115 far 6 83 8 - 3.7-4.8 HB3 PRO 112 - QB ALA 115 far 0 100 0 - 4.6-5.2 QB ALA 61 - QB ALA 115 far 0 89 0 - 6.2-6.7 HB3 GLU 113 - QB ALA 115 far 0 99 0 - 6.4-6.7 HG LEU 122 - QB ALA 115 far 0 73 0 - 7.1-7.6 HB3 ARG 103 - QB ALA 115 far 0 99 0 - 7.1-7.9 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): 3 out of 7 assignments used, quality = 1.00: HB2 PRO 109 + QB ALA 115 OK 100 100 100 100 3.2-3.5 2.3/1682=68, 1.8/3686=65, 3704/2.9=58, 3.0/1686=45...(18) HG LEU 93 + QB ALA 115 OK 38 100 45 85 2.5-4.3 ~3278=38, 2.1/3253=28, 2.1/3252=26, ~3299=22...(7) HB VAL 104 + QB ALA 115 OK 25 60 93 45 3.2-4.0 1.9/1681=31, 3589/3320=16, 3598/3671=5 HB2 GLU 113 - QB ALA 115 far 0 78 0 - 6.1-6.4 HB2 ARG 103 - QB ALA 115 far 0 100 0 - 7.5-9.1 QB ARG 123 - QB ALA 115 far 0 81 0 - 8.2-9.1 QB GLU 54 - QB ALA 115 far 0 76 0 - 9.0-10.4 Violated in 0 structures by 0.00 A. Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 2 out of 9 assignments used, quality = 1.00: HG2 PRO 109 + QB ALA 115 OK 96 97 100 100 1.9-2.5 1.8/1682=68, 2.3/3686=51, 2.3/1686=43, ~3887=36...(17) QB GLU 114 + QB ALA 115 OK 93 100 95 98 3.7-3.7 3859/2.9=52, 5.0=33, 3857/1263=30, 3860/982=28...(15) HB2 PRO 112 - QB ALA 115 far 0 85 0 - 4.8-5.3 HB2 LEU 118 - QB ALA 115 far 0 100 0 - 5.7-5.8 QB GLU 85 - QB ALA 115 far 0 99 0 - 6.9-7.5 QG GLU 90 - QB ALA 115 far 0 76 0 - 7.3-8.6 QB GLN 105 - QB ALA 115 far 0 78 0 - 7.4-8.0 QB GLN 59 - QB ALA 115 far 0 99 0 - 8.0-8.7 HG3 PRO 97 - QB ALA 115 far 0 89 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 1 out of 1 assignment used, quality = 0.93: HD2 PRO 109 + QB ALA 115 OK 93 93 100 100 3.8-4.0 2.3/1682=87, 3.0/3686=70, 1.8/3671=64, 3674=64...(18) Violated in 0 structures by 0.00 A. Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 1 out of 4 assignments used, quality = 0.99: QD PHE 92 + QB ALA 115 OK 99 100 100 99 2.0-2.5 145=68, 2.2/1688=65, 147/1678=33, 3200/1680=29...(13) HE22 GLN 107 - QB ALA 115 far 0 78 0 - 5.9-7.5 HE22 GLN 59 - QB ALA 115 far 0 99 0 - 6.3-7.2 H LEU 96 - QB ALA 115 far 0 95 0 - 6.4-7.1 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 2 assignments used, quality = 0.99: QE PHE 92 + QB ALA 115 OK 99 100 100 99 1.9-2.3 2.2/1687=70, 180=65, 165/1679=38, 964/982=35...(12) QD PHE 50 - QB ALA 115 far 0 71 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 4.48 A increased from 3.99 A): 2 out of 4 assignments used, quality = 0.98: H GLU 114 + QB ALA 115 OK 97 97 100 100 4.2-4.5 534/2.9=85, 1277/5.0=53, 1279/1680=49, 3803/3742=47...(17) H LEU 118 + QB ALA 115 OK 54 92 60 98 4.7-4.8 3895/2.1=84, 574/1295=52, 4.8/1681=36, 1304/6.0=35...(7) H ALA 61 - QB ALA 115 far 0 60 0 - 8.7-9.2 H ARG 123 - QB ALA 115 far 0 93 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 3 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 100 100 2.1-2.2 2.9=100 H VAL 104 - QB ALA 115 far 0 97 0 - 5.8-6.3 H GLY 121 - QB ALA 115 far 0 97 0 - 7.6-7.9 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 4 assignments used, quality = 1.00: H ALA 116 + QB ALA 115 OK 100 100 100 100 2.6-2.8 982=100, 565/2.9=57, 1662/4.6=34, 533/1295=32...(18) H LEU 89 - QB ALA 115 far 0 100 0 - 6.7-7.1 H GLN 101 - QB ALA 115 far 0 99 0 - 7.4-7.7 H GLN 59 - QB ALA 115 far 0 95 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 2 out of 3 assignments used, quality = 1.00: H GLU 113 + QB ALA 115 OK 99 99 100 100 4.7-5.1 3.6/3742=81, 564/2.9=76, 1270=68, 634/982=62...(17) H GLY 110 + QB ALA 115 OK 90 90 100 100 4.0-4.5 3.9/3686=69, 537/1263=61, 5.0/1682=59, 540/2.9=53...(14) H VAL 88 - QB ALA 115 far 0 71 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 4.29 A increased from 3.81 A): 1 out of 6 assignments used, quality = 1.00: H ALA 116 + QB ALA 117 OK 100 100 100 100 4.1-4.3 533/1695=88, 5.2=57, 1662/4.7=56, ~1624=41...(17) H GLN 59 - QB ALA 63 far 0 45 0 - 5.5-6.6 H LEU 68 - QB ALA 63 far 0 64 0 - 6.5-7.2 H GLN 59 - QB ALA 117 far 0 81 0 - 6.8-7.4 H ALA 116 - QB ALA 63 far 0 63 0 - 8.3-10.0 H GLY 127 - QB ALA 117 far 0 81 0 - 8.9-18.0 Violated in 1 structures by 0.00 A. Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 1 out of 4 assignments used, quality = 0.93: H LEU 118 + QB ALA 117 OK 93 97 100 96 2.2-2.5 1304=79, 574/1695=55, 1303/5.5=15, 3916/5.6=14...(9) H GLU 114 - QB ALA 117 far 0 93 0 - 5.0-5.3 HE21 GLN 71 - QB ALA 63 far 0 46 0 - 7.3-9.3 H GLU 114 - QB ALA 63 far 0 55 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 1 out of 4 assignments used, quality = 0.98: H ALA 117 + QB ALA 117 OK 98 100 100 98 2.1-2.3 1296=91, 574/1694=37, 577/2062=21, 533/1693=19...(9) H ALA 61 - QB ALA 63 far 0 40 0 - 4.5-4.9 H ALA 117 - QB ALA 63 far 0 63 0 - 9.4-11.0 H ALA 61 - QB ALA 117 far 0 73 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 0 out of 11 assignments used, quality = 0.00: HA GLU 113 + QB ALA 117 far 0 49 0 - 5.3-5.8 QA GLY 128 + QB ALA 117 far 0 43 0 - 5.5-18.7 HA ARG 66 + QB ALA 63 far 0 90 0 - 6.5-7.0 HA GLU 113 + QB ALA 63 far 0 87 0 - 6.7-8.2 HD3 PRO 58 + QB ALA 117 far 0 64 0 - 7.4-7.7 HD3 PRO 58 + QB ALA 63 far 0 100 0 - 7.5-8.6 HA VAL 104 + QB ALA 117 far 0 48 0 - 7.6-8.1 HA3 GLY 110 + QB ALA 117 far 0 64 0 - 9.4-9.7 HD2 PRO 126 + QB ALA 117 far 0 62 0 - 9.5-15.4 HD3 PRO 112 + QB ALA 117 far 0 59 0 - 9.5-9.7 HA GLU 81 + QB ALA 63 far 0 89 0 - 9.5-11.3 Violated in 20 structures by 0.72 A. Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 1 out of 3 assignments used, quality = 0.98: H GLN 64 + QB ALA 63 OK 98 99 100 98 2.8-3.0 911=88, 180/2.9=44, 2339/2326=25, 201/934=20...(14) H LEU 62 - QB ALA 63 far 0 92 0 - 4.1-4.3 H LEU 62 - QB ALA 117 far 0 54 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.75 A increased from 4.00 A): 2 out of 2 assignments used, quality = 0.90: H LEU 65 + QB ALA 63 OK 81 81 100 100 4.5-4.7 181/1697=89, 934=75, 202/2.9=57, 5.5/2321=46...(19) H ARG 66 + QB ALA 63 OK 50 68 75 98 4.6-5.1 2319/2.1=65, 208/1697=50, 4.5/934=48, 948/5.8=24...(12) 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 4 assignments used, quality = 0.86: H ALA 63 + QB ALA 63 OK 68 73 100 93 2.0-2.1 2.9=73, 180/1697=30, 389/2225=18, 202/934=12...(12) H ALA 117 + QB ALA 117 OK 56 61 100 93 2.1-2.3 2.9=73, 574/3.6=30, 577/2062=22, 1294/4.7=17...(9) H ALA 117 - QB ALA 63 far 0 99 0 - 9.4-11.0 H HIS 51 - QB ALA 63 far 0 65 0 - 9.9-10.5 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 2 assignments used, quality = 1.00: H THR 56 + QB ALA 55 OK 100 100 100 100 2.6-2.8 817=97, 153/2.9=49, 3.0/2106=42, 814/2077=29...(10) H HIS 51 - QB ALA 55 far 0 99 0 - 9.0-9.5 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 3 assignments used, quality = 0.81: H ALA 55 + QB ALA 55 OK 81 81 100 100 2.2-2.2 2.9=100 H GLU 54 - QB ALA 55 far 0 90 0 - 4.3-4.4 H GLU 53 - QB ALA 55 far 0 65 0 - 5.4-5.6 Violated in 0 structures by 0.00 A. Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.77 A increased from 3.54 A): 1 out of 4 assignments used, quality = 0.87: HB2 GLU 53 + QB ALA 55 OK 87 97 100 89 3.5-3.7 2.5/2077=48, 2096/1707=35, ~810=30, 2082/5.5=24...(9) QB ARG 123 - QB ALA 55 far 0 97 0 - 6.5-8.7 HB3 GLU 125 - QB ALA 55 far 0 63 0 - 7.5-15.5 HB3 PRO 126 - QB ALA 55 far 0 87 0 - 8.3-18.8 Violated in 0 structures by 0.00 A. Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 0 out of 2 assignments used, quality = 0.00: QG GLU 53 + QB ALA 55 far 0 99 0 - 4.3-4.5 HB2 GLU 60 + QB ALA 55 far 0 85 0 - 6.8-7.2 Violated in 20 structures by 0.83 A. Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.60 A increased from 4.09 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 65 + QB ALA 95 OK 99 99 100 100 3.9-4.7 281/1722=80, 2.1/1712=75, 272/267=54, 2370/2008=51...(10) Violated in 2 structures by 0.01 A. Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 4.59 A increased from 3.86 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 65 + QB ALA 95 OK 98 98 100 100 4.0-4.4 284/1722=77, 2.1/1711=75, 2394/3232=65, 271/267=56...(7) QD2 LEU 89 - QB ALA 95 far 0 71 0 - 6.5-7.2 QD1 LEU 87 - QB ALA 95 far 0 76 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 1 out of 1 assignment used, quality = 0.99: QB TYR 52 + QB ALA 95 OK 99 100 100 100 2.4-2.7 2059=61, 791/1727=53, 2.5/1717=51, 2.1/246=45...(18) Violated in 0 structures by 0.00 A. Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 5.50 A increased from 4.71 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 50 + QB ALA 95 OK 97 97 100 100 5.1-5.5 2.5/1722=100, 2012=97, 1.8/2008=94, 4.4/1723=70...(13) HB2 PHE 47 - QB ALA 95 far 0 100 0 - 8.3-8.8 QD ARG 46 - QB ALA 95 far 0 90 0 - 8.8-11.6 Violated in 0 structures by 0.00 A. Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 5.18 A increased from 4.36 A): 2 out of 4 assignments used, quality = 0.99: HA2 GLY 94 + QB ALA 95 OK 98 98 100 100 4.9-5.0 4.4=100 HD2 PRO 97 + QB ALA 95 OK 38 81 48 100 5.1-5.5 5.9=69, 4.8/1721=69, 1751/3311=64, 40/246=56...(9) HA LEU 62 - QB ALA 95 far 0 90 0 - 5.9-7.7 HD3 PRO 112 - QB ALA 95 far 0 98 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.60: HA PHE 92 + QB ALA 95 OK 60 63 100 96 2.7-3.3 3232=43, 3.0/1728=31, 3.6/1726=28, 3241/2.9=23...(14) HA GLU 90 - QB ALA 95 far 0 89 0 - 6.7-7.1 HA ILE 100 - QB ALA 95 far 0 97 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 1 out of 4 assignments used, quality = 0.73: HA TYR 52 + QB ALA 95 OK 73 73 100 100 3.5-3.9 2.5/1713=78, 3.0/1727=72, 72/267=52, 3.7/246=47...(12) HA PHE 50 - QB ALA 95 far 0 90 0 - 4.8-5.2 HA GLN 64 - QB ALA 95 far 0 100 0 - 9.5-10.2 HA ALA 63 - QB ALA 95 far 0 73 0 - 9.8-11.2 Violated in 0 structures by 0.00 A. Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.97: HA HIS 51 + QB ALA 95 OK 97 100 100 97 1.8-2.1 151/1727=53, 3.0/2046=36, 3.0/787=34, 3.0/2051=32...(12) 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 1 assignment used, quality = 0.98: HE22 GLN 91 + QB ALA 95 OK 98 99 100 99 1.8-2.9 1.7/1720=78, 1162=76, 446/1111=44, ~447=32...(7) Violated in 0 structures by 0.00 A. Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 1 out of 3 assignments used, quality = 0.63: HE21 GLN 91 + QB ALA 95 OK 63 65 100 97 1.8-3.5 1.7/1719=74, 1064=43, 447/1111=43, ~446=31...(7) HE22 GLN 101 - QB ALA 95 far 0 93 0 - 5.9-7.1 HE22 GLN 105 - QB ALA 95 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 1 out of 2 assignments used, quality = 0.97: H LEU 96 + QB ALA 95 OK 97 98 100 99 2.9-3.4 3.6=92, 445/1111=57, 432/1725=27, 1189/3311=24...(12) QD PHE 92 - QB ALA 95 far 0 68 0 - 4.2-4.8 Violated in 2 structures by 0.00 A. Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QB ALA 95 OK 100 100 100 100 3.0-3.2 278=97, 2.2/1723=39, 2.5/2008=30, 281/1711=29...(16) HD2 HIS 51 - QB ALA 95 far 0 97 0 - 4.4-4.7 QE PHE 92 - QB ALA 95 far 0 78 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 4.34 A increased from 3.86 A): 1 out of 1 assignment used, quality = 0.89: QE PHE 50 + QB ALA 95 OK 89 89 100 100 4.0-4.2 2.2/1722=93, 267=88, 72/1717=49, 2065/1713=43...(16) Violated in 0 structures by 0.00 A. Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 1 out of 5 assignments used, quality = 0.93: H ALA 95 + QB ALA 95 OK 93 93 100 100 2.0-2.3 2.9=100 HE21 GLN 101 - QB ALA 95 far 0 99 0 - 5.8-7.3 HE21 GLN 64 - QB ALA 95 far 0 73 0 - 8.7-10.3 H PHE 47 - QB ALA 95 far 0 78 0 - 8.9-9.3 H GLY 57 - QB ALA 95 far 0 96 0 - 9.1-9.5 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): 1 out of 3 assignments used, quality = 0.99: H GLY 94 + QB ALA 95 OK 99 99 100 100 4.2-4.4 1177=96, 431/1111=82, 432/3.6=54, 434/2.1=46...(17) H ALA 61 - QB ALA 95 far 0 81 0 - 7.3-8.1 H GLU 90 - QB ALA 95 far 0 81 0 - 7.6-7.9 Violated in 4 structures by 0.01 A. Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 5.21 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.96: H LEU 93 + QB ALA 95 OK 96 96 100 100 4.7-5.0 3.6/1716=86, 439/2.9=78, 422/1725=76, 3.0/3274=66...(16) H LEU 62 - QB ALA 95 far 0 68 0 - 6.8-7.9 HE1 HIS 51 - QB ALA 95 far 0 96 0 - 7.0-7.4 H GLN 64 - QB ALA 95 far 0 89 0 - 8.1-9.1 Violated in 0 structures by 0.00 A. Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB ALA 95 OK 100 100 100 100 1.8-2.2 792=99, 151/1718=54, 791/1713=52, 3.0/1717=47...(16) Violated in 0 structures by 0.00 A. Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QB ALA 95 OK 98 98 100 100 4.4-4.6 3.0/1716=93, 426/1111=70, 1170/1712=69, 430/1725=60...(12) Violated in 0 structures by 0.00 A. Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.59 A increased from 3.38 A): 1 out of 5 assignments used, quality = 0.97: HB3 ARG 78 + QG2 VAL 77 OK 97 98 100 99 3.1-3.6 1026/1027=52, 3.0/2817=47, 3.5/2808=36, 3.5/2802=32...(17) HB3 LYS 80 - QG2 VAL 77 far 0 81 0 - 8.1-9.6 HG3 ARG 70 - QG2 VAL 77 far 0 98 0 - 8.9-10.6 HB2 ARG 44 - QG2 VAL 77 far 0 89 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 3.70 A increased from 2.96 A): 2 out of 7 assignments used, quality = 0.94: HG2 ARG 78 + QG2 VAL 77 OK 84 85 100 100 1.7-3.9 2817=66, 3.0/1729=58, 3.0/2808=43, 3.0/2802=38...(14) QE MET 83 + QG2 VAL 77 OK 59 73 98 83 2.1-4.0 1645/1729=34, 1018/1737=32, 1643/2694=31, 1642/2808=22...(7) HB2 LEU 86 - QG2 VAL 77 far 0 92 0 - 7.5-10.3 HG2 ARG 70 - QG2 VAL 77 far 0 100 0 - 7.7-10.5 QB LEU 84 - QG2 VAL 77 far 0 99 0 - 7.9-9.4 QD LYS 80 - QG2 VAL 77 far 0 99 0 - 8.1-8.9 Violated in 0 structures by 0.00 A. Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 4.28 A increased from 3.61 A): 1 out of 4 assignments used, quality = 0.92: QB GLU 76 + QG2 VAL 77 OK 92 100 93 100 3.5-4.6 1017/1737=70, 3.4/1007=58, ~2779=55, 2.5/1736=51...(14) QG PRO 75 - QG2 VAL 77 far 0 99 0 - 5.8-6.9 QB GLN 82 - QG2 VAL 77 far 0 99 0 - 5.9-7.0 QB ARG 70 - QG2 VAL 77 far 0 93 0 - 8.0-9.7 Violated in 1 structures by 0.02 A. Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 1 out of 2 assignments used, quality = 0.90: HB VAL 77 + QG2 VAL 77 OK 90 90 100 100 2.1-2.1 2.1=100 HB2 MET 83 - QG2 VAL 77 far 0 95 0 - 4.4-6.4 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 2 assignments used, quality = 0.00: HD3 ARG 70 + QG2 VAL 77 far 0 76 0 - 8.1-10.0 HA CYS 69 + QG2 VAL 77 far 0 71 0 - 8.7-11.2 Violated in 20 structures by 4.76 A. Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 0 out of 0 assignments used, quality = 0.00: Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 0 out of 3 assignments used, quality = 0.00: HD2 PRO 75 + QG2 VAL 77 far 0 99 0 - 6.0-7.6 HB3 SER 79 + QG2 VAL 77 far 0 97 0 - 7.1-8.2 HA GLN 71 + QG2 VAL 77 far 0 63 0 - 9.1-11.0 Violated in 20 structures by 1.29 A. Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 5.12 A increased from 4.31 A): 1 out of 2 assignments used, quality = 0.92: HA GLU 76 + QG2 VAL 77 OK 92 99 93 100 4.7-5.6 3.6/1737=90, 2.5/1731=87, 3.0/1741=83, 5.8=70...(11) HA LEU 86 - QG2 VAL 77 far 0 97 0 - 9.7-11.6 Violated in 1 structures by 0.02 A. Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 1 out of 1 assignment used, quality = 0.98: H VAL 77 + QG2 VAL 77 OK 98 99 100 99 1.8-2.5 1028=53, 1016/2.1=47, 2763/2.1=47, 295/1027=45...(19) 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 2 assignments used, quality = 0.93: H ARG 78 + QG2 VAL 77 OK 93 93 100 100 1.9-2.2 1027=93, 295/1737=57, 1024/2.1=51, 1026/1729=41...(16) H LEU 84 - QG2 VAL 77 far 0 99 0 - 6.8-8.4 Violated in 0 structures by 0.00 A. Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 0 out of 1 assignment used, quality = 0.00: H ARG 74 + QG2 VAL 77 far 0 98 0 - 5.7-7.7 Violated in 20 structures by 1.91 A. Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + QG2 VAL 77 OK 100 100 100 100 3.2-4.2 1007=96, 294/1737=76, 296/1027=61, 2770/2.1=59...(11) Violated in 1 structures by 0.00 A. Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.24 A increased from 3.05 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 98 98 100 100 2.2-3.2 3.2=100 QG2 ILE 100 + QD2 LEU 96 OK 96 97 100 100 1.9-3.3 3465=81, 1609/2.1=70, 3.0/3472=34, 2.1/3464=34...(22) QD1 LEU 118 - QD2 LEU 96 far 0 81 0 - 5.1-5.4 QD1 LEU 93 - QD2 LEU 96 far 0 73 0 - 5.1-6.2 QG1 VAL 88 - QD2 LEU 96 far 0 100 0 - 6.6-8.3 QD2 LEU 118 - QD2 LEU 96 far 0 100 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QD2 LEU 96 OK 100 100 100 100 1.9-2.6 3949=100, 3951/2.1=70, 2.1/1753=58, 3952/2.1=54...(15) QG2 VAL 88 - QD2 LEU 96 far 0 92 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 1 out of 6 assignments used, quality = 0.97: HG LEU 96 + QD2 LEU 96 OK 97 97 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD2 LEU 96 far 0 98 0 - 4.2-5.4 HB3 PRO 112 - QD2 LEU 96 far 0 73 0 - 7.1-9.0 HB3 PRO 109 - QD2 LEU 96 far 0 100 0 - 8.2-9.3 HB2 ARG 124 - QD2 LEU 96 far 0 95 0 - 8.3-13.0 QB ARG 66 - QD2 LEU 96 far 0 76 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.44 A increased from 4.17 A): 1 out of 6 assignments used, quality = 0.89: HB3 PRO 58 + QD2 LEU 96 OK 89 93 98 98 4.1-4.6 232/240=66, 2140/1753=56, 2139/3949=55, 2175/167=40...(7) HG3 GLN 101 - QD2 LEU 96 far 17 99 18 - 4.1-5.1 HB3 PRO 97 - QD2 LEU 96 far 0 68 0 - 4.9-6.1 HB2 GLN 101 - QD2 LEU 96 far 0 100 0 - 5.5-6.5 QB GLU 99 - QD2 LEU 96 far 0 92 0 - 5.7-7.7 HB2 GLU 125 - QD2 LEU 96 far 0 100 0 - 8.6-14.1 Violated in 4 structures by 0.02 A. Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 5.27 A increased from 4.44 A): 1 out of 5 assignments used, quality = 0.85: HG2 PRO 97 + QD2 LEU 96 OK 85 85 100 100 3.5-5.2 2.3/1751=98, 2.3/3327=96, 3411=84, 1.8/3410=78...(20) QB GLN 107 - QD2 LEU 96 far 0 100 0 - 8.2-9.8 HB2 GLN 64 - QD2 LEU 96 far 0 83 0 - 8.8-10.9 QG GLU 125 - QD2 LEU 96 far 0 100 0 - 8.9-13.4 HB VAL 88 - QD2 LEU 96 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 1 out of 2 assignments used, quality = 1.00: QB TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.0-3.2 2.1/252=90, 2060=78, 3.9/240=59, 1713/3311=45...(11) HB2 ASP 120 - QD2 LEU 96 far 0 85 0 - 6.8-7.9 Violated in 0 structures by 0.00 A. Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 1 out of 8 assignments used, quality = 0.93: HD2 PRO 97 + QD2 LEU 96 OK 93 93 100 100 2.4-3.7 3413=66, 1.8/3327=66, 40/252=53, 3.8/931=51...(22) HA GLU 54 - QD2 LEU 96 far 0 65 0 - 5.4-6.3 HA2 GLY 94 - QD2 LEU 96 far 0 90 0 - 5.6-6.9 HA LEU 62 - QD2 LEU 96 far 0 76 0 - 5.8-9.0 HA VAL 104 - QD2 LEU 96 far 0 99 0 - 6.5-7.5 HD3 PRO 58 - QD2 LEU 96 far 0 97 0 - 6.9-7.6 HA GLU 113 - QD2 LEU 96 far 0 99 0 - 8.0-9.4 HD3 PRO 112 - QD2 LEU 96 far 0 100 0 - 9.0-10.8 Violated in 1 structures by 0.00 A. Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 5.28 A increased from 4.97 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + QD2 LEU 96 OK 99 99 100 100 4.4-5.0 3500/2.1=98, 3502=96, 3509/3.2=87, 3501/3592=76...(28) Violated in 0 structures by 0.00 A. Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.69 A increased from 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 VAL 119 OK 100 100 100 100 2.1-3.7 3949/2.1=78, 2.1/1754=63, 252/250=49, 240/238=46...(14) Violated in 1 structures by 0.00 A. Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.94 A increased from 3.51 A): 1 out of 1 assignment used, quality = 0.94: QD1 LEU 96 + QG2 VAL 119 OK 94 95 100 100 3.3-3.8 3319/2.1=79, 2.1/1753=77, ~3949=51, ~1744=50...(12) Violated in 0 structures by 0.00 A. Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 5 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 95 100 100 96 1.9-2.7 2.3/1760=33, 2.3/2140=33, 2.3/2131=32, 2.3/2156=27...(18) QG GLU 54 - QG2 VAL 119 far 0 100 0 - 3.3-6.6 HG2 PRO 97 - QG2 VAL 119 far 0 87 0 - 5.4-7.8 HG3 GLU 114 - QG2 VAL 119 far 0 100 0 - 8.3-10.6 Violated in 0 structures by 0.00 A. Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.83: QD ARG 123 + QG2 VAL 119 OK 83 85 100 98 2.4-3.7 4025=84, 4027/1761=42, 4042/806=29, 4040/238=29...(9) Violated in 0 structures by 0.00 A. Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.89: HA VAL 119 + QG2 VAL 119 OK 89 89 100 100 2.5-3.2 3.2=100 Violated in 0 structures by 0.00 A. Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 4.56 A increased from 3.84 A): 2 out of 7 assignments used, quality = 0.96: HD3 PRO 58 + QG2 VAL 119 OK 93 93 100 100 3.6-4.5 2156=92, 1.8/1760=89, 3.0/2140=72, 3.0/2131=71...(11) HA GLU 54 + QG2 VAL 119 OK 42 100 50 84 4.3-5.9 2183/238=66, 2184/250=50, 7.7/3957=7 HD2 PRO 97 - QG2 VAL 119 far 0 97 0 - 5.2-7.2 QA GLY 128 - QG2 VAL 119 far 0 98 0 - 6.8-16.1 HD2 PRO 126 - QG2 VAL 119 far 0 99 0 - 9.0-13.1 HD3 PRO 112 - QG2 VAL 119 far 0 76 0 - 9.4-11.5 HD3 PRO 98 - QG2 VAL 119 far 0 99 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.92: HA ALA 116 + QG2 VAL 119 OK 92 93 100 99 1.8-3.8 3960/2.1=60, 3959/2.1=50, 3892/3976=46, 624/806=45...(11) HA ALA 115 - QG2 VAL 119 far 0 68 0 - 4.3-6.3 HA LEU 89 - QG2 VAL 119 far 0 71 0 - 8.1-9.7 HD2 PRO 98 - QG2 VAL 119 far 0 95 0 - 8.8-10.9 Violated in 0 structures by 0.00 A. Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 1 out of 4 assignments used, quality = 0.99: HD2 PRO 58 + QG2 VAL 119 OK 99 99 100 100 2.3-3.5 2145=70, 1.8/2156=65, 3.0/2140=60, 3.0/2131=59...(11) HA LEU 96 - QG2 VAL 119 far 0 85 0 - 5.2-6.8 HA TYR 52 - QG2 VAL 119 far 0 90 0 - 6.3-7.3 HA GLU 114 - QG2 VAL 119 far 0 100 0 - 6.3-8.7 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 2 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 88 89 100 100 3.0-3.4 2.9/806=66, 4027/4025=52, 3.0/1491=44, 3.0/1488=42...(14) HA GLU 125 - QG2 VAL 119 far 0 98 0 - 8.6-12.0 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 3 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 2 100 3 - 2.7-4.1 HA ARG 123 - QG2 THR 56 far 0 92 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + QG2 THR 56 OK 100 100 100 100 4.1-4.4 821/827=73, 2183/236=65, 813/818=61, 3.6/812=58...(14) HD3 PRO 58 - QG2 THR 56 far 6 81 8 - 5.3-5.4 HD2 PRO 97 - QG2 THR 56 far 0 87 0 - 7.8-8.7 QA GLY 128 - QG2 THR 56 far 0 100 0 - 9.4-20.7 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 3 assignments used, quality = 0.81: HG3 GLU 60 + QG2 THR 56 OK 81 81 100 100 1.8-2.1 2229=72, 1.8/2231=68, 3.0/1767=60, 2105/2.1=52...(18) HB2 PRO 58 - QG2 THR 56 far 0 87 0 - 6.5-6.7 HG2 GLU 67 - QG2 THR 56 far 0 100 0 - 9.7-10.5 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 5 assignments used, quality = 1.00: QG GLU 53 + QG2 THR 56 OK 99 100 100 99 2.2-2.6 2078=71, 2.5/2081=45, 2.5/2082=40, 814/818=36...(16) HB2 GLU 60 + QG2 THR 56 OK 76 76 100 100 1.9-2.0 1.8/1767=73, 2236=56, 3.0/1765=51, 3.0/2231=47...(16) HB3 GLN 64 - QG2 THR 56 far 0 99 0 - 6.3-6.7 QB GLU 67 - QG2 THR 56 far 0 65 0 - 8.5-10.0 HB2 LEU 68 - QG2 THR 56 far 0 93 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 1 out of 4 assignments used, quality = 0.98: HB3 GLU 60 + QG2 THR 56 OK 98 98 100 100 1.9-3.4 2233=72, 1.8/2236=61, 3.0/1765=50, 3.0/2231=46...(17) HB2 GLU 53 - QG2 THR 56 far 0 78 0 - 4.0-4.5 QB GLU 54 - QG2 THR 56 far 0 78 0 - 5.4-5.6 QB ARG 123 - QG2 THR 56 far 0 78 0 - 7.1-8.6 Violated in 0 structures by 0.00 A. Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 1 out of 2 assignments used, quality = 0.75: QB ALA 61 + QG2 THR 56 OK 75 76 100 99 2.0-3.6 1600=71, 2.9/894=49, 244/248=37, 233/236=33...(12) HB3 GLU 125 - QG2 THR 56 far 0 85 0 - 9.2-16.4 Violated in 2 structures by 0.01 A. Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG2 THR 56 OK 100 100 100 100 3.8-4.5 236=100, 2.2/248=75, 233/1768=73, 2183/1764=53...(18) Violated in 0 structures by 0.00 A. Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 64 + QG2 THR 56 OK 99 99 100 100 3.5-4.4 928=93, 1.7/1772=78, 923/1765=61, 925/2233=29 HZ PHE 92 - QG2 THR 56 far 0 65 0 - 6.8-7.4 Violated in 4 structures by 0.01 A. Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + QG2 THR 56 far 0 76 0 - 10.0-10.5 Violated in 20 structures by 5.23 A. Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 4.37 A increased from 3.68 A): 1 out of 1 assignment used, quality = 0.75: HE21 GLN 64 + QG2 THR 56 OK 75 76 100 99 3.2-4.4 1.7/1770=78, 919=69, 914/1765=49, 916/1767=40...(6) Violated in 1 structures by 0.00 A. Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 1 out of 3 assignments used, quality = 0.60: H THR 56 + QG2 THR 56 OK 60 60 100 100 1.9-2.3 4.0=78, 3.0/704=65, 2119/2.1=61, ~112=36...(14) H ALA 63 - QG2 THR 56 far 0 89 0 - 5.3-6.4 H HIS 51 - QG2 THR 56 far 0 83 0 - 6.6-7.1 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): 1 out of 3 assignments used, quality = 0.88: H LEU 62 + QG2 THR 56 OK 88 90 98 100 4.4-5.6 3.6/1768=90, 173/894=83, 175/1776=63, 7.8/1767=34...(8) HE1 HIS 51 - QG2 THR 56 far 6 78 8 - 5.7-6.2 H GLN 64 - QG2 THR 56 far 2 99 3 - 5.6-6.3 Violated in 6 structures by 0.03 A. Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 2 out of 2 assignments used, quality = 1.00: H GLU 54 + QG2 THR 56 OK 100 100 100 100 4.7-5.0 3.0/1764=61, 4.4/2078=60, 4.7/2081=51, 4.7/2082=47...(11) H GLU 53 + QG2 THR 56 OK 94 95 100 99 2.8-3.3 2093/2078=64, 3.9/2081=60, 3.9/2082=56, 61/248=50...(11) 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 1 assignment used, quality = 0.99: H GLU 60 + QG2 THR 56 OK 99 99 100 100 3.7-4.0 865=96, 862/1767=77, 2250/2236=66, 172/894=66...(10) Violated in 0 structures by 0.00 A. Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + QD2 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 ?HB3 LEU 73 - QD2 LEU 73 poor 17 39 100 42 1.9-2.6 1915/2.1=10, 755/106=8, 237/4.0=7, 242/3.1=5...(11) HB3 ARG 44 - QD2 LEU 73 far 0 96 0 - 4.9-6.6 QD2 LEU 62 - QD2 LEU 73 far 0 100 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 2 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD2 LEU 73 OK 100 100 100 100 1.9-2.6 1919/2.1=91, 1894=78, 1896/2.1=74, 1911/3.1=67...(14) QD2 LEU 87 + QD2 LEU 73 OK 87 87 100 100 1.8-2.5 3134=87, 3110/2.1=64, 2.1/3133=57, ~3115=40...(22) QD2 LEU 68 - QD2 LEU 73 far 0 91 0 - 5.7-8.2 HG LEU 65 - QD2 LEU 73 far 0 99 0 - 7.7-10.6 Violated in 0 structures by 0.00 A. Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - QD2 LEU 73 poor 19 87 100 22 1.9-2.6 998/1001=9, 853/2.1=9, 1920/2.1=5 HG3 GLN 91 - QD2 LEU 73 far 0 77 0 - 8.1-9.8 Violated in 0 structures by 0.00 A. Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.56 A increased from 3.35 A): 2 out of 9 assignments used, quality = 0.96: QE MET 83 + QD2 LEU 73 OK 95 100 95 100 3.1-4.0 2937=85, 1635/2.1=62, 1912/2.1=43, 1636/3067=39...(23) HB2 LEU 86 + QD2 LEU 73 OK 34 98 35 98 3.1-4.8 3055/3068=56, 1.8/3065=54, 3114/3134=43, 4.1/1102=31...(12) QB LEU 84 - QD2 LEU 73 far 0 87 0 - 4.0-5.5 HG2 ARG 70 - QD2 LEU 73 far 0 62 0 - 6.3-7.5 HG2 ARG 78 - QD2 LEU 73 far 0 99 0 - 6.9-8.8 HB3 ARG 74 - QD2 LEU 73 far 0 70 0 - 7.0-7.7 QB ARG 48 - QD2 LEU 73 far 0 96 0 - 7.3-9.1 HB3 GLU 41 - QD2 LEU 73 far 0 75 0 - 9.1-10.9 HB2 LEU 45 - QD2 LEU 73 far 0 87 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 4.20 A increased from 3.36 A): 1 out of 4 assignments used, quality = 1.00: HA LEU 73 + QD2 LEU 73 OK 100 100 100 100 2.3-4.1 4.0=100 HD2 ARG 70 - QD2 LEU 73 far 0 99 0 - 6.3-8.7 QD ARG 46 - QD2 LEU 73 far 0 79 0 - 9.1-11.3 HB2 PHE 50 - QD2 LEU 73 far 0 67 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 4.46 A increased from 3.96 A): 1 out of 2 assignments used, quality = 0.92: HA MET 83 + QD2 LEU 73 OK 92 92 100 100 3.0-4.6 2973=93, 3062/3068=69, 3.0/2964=59, 2972/2.1=54...(21) HD3 PRO 40 - QD2 LEU 73 far 0 79 0 - 9.2-10.6 Violated in 3 structures by 0.02 A. Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.50 A increased from 5.23 A): 1 out of 3 assignments used, quality = 0.36: HA LEU 86 + QD2 LEU 73 OK 36 89 40 100 5.5-6.1 3.6/3068=91, 2.9/3065=84, 3.6/1102=79, 3.0/1101=76...(12) HA GLU 67 - QD2 LEU 73 far 0 99 0 - 8.2-9.5 HA GLU 76 - QD2 LEU 73 far 0 93 0 - 8.8-9.8 Violated in 20 structures by 0.40 A. Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 5.14 A increased from 4.11 A): 2 out of 3 assignments used, quality = 0.94: HD1 TRP 72 + QD2 LEU 73 OK 79 96 83 100 4.6-5.7 227=88, 2.6/262=74, 316/106=65, 5.0/198=59...(16) H LEU 86 + QD2 LEU 73 OK 72 72 100 100 4.1-4.9 3.2/3065=76, 1101=73, 4.5/3068=72, 3.0/1785=62...(15) HZ PHE 47 - QD2 LEU 73 far 2 92 3 - 5.4-6.4 Violated in 0 structures by 0.00 A. Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 2 out of 5 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 73 OK 99 99 100 100 2.6-4.1 198=99, 2.5/207=74, 192/3134=65, 2.8/262=52...(20) HH2 TRP 72 + QD2 LEU 73 OK 64 64 100 100 2.8-4.0 2.5/198=76, 2.4/218=70, 207=65, 204/3134=49...(16) H TRP 72 - QD2 LEU 73 far 0 70 0 - 4.9-5.7 QE PHE 47 - QD2 LEU 73 far 0 100 0 - 5.1-5.8 H GLU 67 - QD2 LEU 73 far 0 87 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD2 LEU 73 OK 100 100 100 100 3.4-4.0 1102=100, 1106/3134=77, 1104/3133=74, 1103/2.1=68...(12) H ARG 46 - QD2 LEU 73 far 0 67 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 99 99 100 100 3.3-3.8 106=99, 1928/2.1=77, 1936/2.1=65, 753/3.1=61...(23) H ARG 78 - QD2 LEU 73 far 0 59 0 - 6.8-7.9 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 2 assignments used, quality = 0.97: H ARG 74 + QD2 LEU 73 OK 97 99 98 100 4.4-5.4 1001=100, 290/106=82, 1004/3.1=79, 1929/2.1=78...(14) H ARG 48 - QD2 LEU 73 far 0 87 0 - 8.0-9.3 Violated in 3 structures by 0.02 A. Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 1 out of 1 assignment used, quality = 0.98: HE1 TRP 72 + QD2 LEU 73 OK 98 98 100 100 3.3-4.8 262=99, 2.8/198=88, 260/3.1=70, 2.6/227=68...(13) Violated in 0 structures by 0.00 A. Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 2 out of 3 assignments used, quality = 0.97: H ALA 42 + QB ALA 42 OK 93 100 100 93 2.0-2.2 700=87, 4.7/698=15, 4.6/727=14, 701/5.6=11...(7) H ALA 43 + QB ALA 42 OK 56 78 100 72 2.3-2.8 3.6=43, 4.7/700=18, 1654/4.6=15, 129/5.0=9...(7) HE21 GLN 71 - QB ALA 42 far 0 89 0 - 6.9-10.0 Violated in 0 structures by 0.00 A. Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.77 A increased from 4.01 A): 1 out of 3 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 61 61 100 100 4.5-4.7 457/2.9=84, 5.8=56, 3438/3448=49, 3531/5.8=43...(14) H GLY 127 - QB ALA 102 far 0 52 0 - 6.3-18.8 H LEU 68 - QB ALA 42 far 0 100 0 - 9.2-10.6 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 5 assignments used, quality = 0.97: H ARG 103 + QB ALA 102 OK 97 97 100 100 2.7-2.9 242=97, 230/2.9=52, 3.0/3558=41, 495/1218=20...(16) H ILE 100 - QB ALA 102 far 0 100 0 - 4.7-5.1 H TRP 72 - QB ALA 42 far 0 47 0 - 7.4-8.3 HZ2 TRP 72 - QB ALA 42 far 0 67 0 - 9.6-10.2 QE PHE 47 - QB ALA 42 far 0 67 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 1 out of 3 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 100 100 2.0-2.2 2.9=100 H LEU 45 - QB ALA 42 far 0 47 0 - 4.5-5.0 H GLY 106 - QB ALA 102 far 0 76 0 - 5.3-5.6 Violated in 0 structures by 0.00 A. Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.72 A increased from 4.20 A): 2 out of 4 assignments used, quality = 0.91: QG GLN 105 + QB ALA 102 OK 76 78 98 100 3.7-5.0 4095/2.1=92, ~1587=68, 4097=67, 2.3/1223=51...(10) HB2 PRO 98 + QB ALA 102 OK 62 81 93 83 4.5-4.9 2.3/3448=71, ~3437=42 HG2 GLN 101 - QB ALA 102 far 0 100 0 - 6.0-6.2 HG2 GLU 67 - QB ALA 42 far 0 66 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 1 out of 7 assignments used, quality = 0.76: QD ARG 46 + QB ALA 42 OK 76 99 98 78 2.6-4.1 694/3.6=42, 1580/2.1=34, 1580/4.9=22, 682/7.8=17 QD ARG 103 - QB ALA 102 far 3 66 5 - 4.5-5.3 HD3 PRO 97 - QB ALA 102 far 0 61 0 - 7.4-7.6 HB2 PHE 47 - QB ALA 42 far 0 68 0 - 7.5-8.1 HD2 ARG 108 - QB ALA 102 far 0 42 0 - 8.2-9.4 QD ARG 124 - QB ALA 102 far 0 38 0 - 8.7-14.0 HA LEU 73 - QB ALA 42 far 0 96 0 - 9.4-10.1 Violated in 2 structures by 0.03 A. Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 1 out of 3 assignments used, quality = 0.63: HB2 ARG 44 + HD3 ARG 44 OK 63 63 100 100 2.0-3.6 3.9=100 HB3 LEU 68 - HD3 ARG 44 far 0 92 0 - 7.1-10.2 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 3 assignments used, quality = 0.95: HG2 ARG 44 + HD3 ARG 44 OK 95 95 100 100 2.2-3.0 3.0=100 QD2 LEU 65 - HD3 ARG 44 far 0 85 0 - 7.8-10.4 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 3 assignments used, quality = 0.92: HB3 ARG 44 + HD3 ARG 44 OK 92 92 100 100 2.0-3.8 3.9=100 QD1 LEU 73 - HD3 ARG 44 far 0 100 0 - 5.6-8.4 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 2.3-2.9 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): 1 out of 2 assignments used, quality = 0.97: HD2 ARG 44 + HD3 ARG 44 OK 97 97 100 100 1.8-1.8 1.8=100 QD ARG 74 - HD3 ARG 44 far 0 100 0 - 8.5-11.5 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 3 assignments used, quality = 0.99: HD3 ARG 44 + HD2 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 HB2 CYS 69 - HD2 ARG 44 far 0 92 0 - 7.8-11.1 HB3 PHE 50 - HD2 ARG 44 far 0 100 0 - 9.6-11.9 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 3 assignments used, quality = 0.71: HB2 ARG 44 + HD2 ARG 44 OK 71 71 100 100 2.2-4.2 3.9=100 HB3 LEU 68 - HD2 ARG 44 far 0 96 0 - 8.1-10.5 Violated in 2 structures by 0.01 A. Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 1 out of 3 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 - 5.3-7.9 Violated in 0 structures by 0.00 A. Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 3 out of 3 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 TRP 72 + HB2 ARG 44 OK 62 68 100 90 2.4-4.9 5.2/256=38, 2643/4.0=34, 2633/5.8=31, 1812/1.8=24...(8) QB PRO 40 + HB2 ARG 44 OK 29 100 55 53 3.9-6.0 1812/1.8=25, 251/256=22, 1827/2.9=10, 695/7.0=10 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 2 assignments used, quality = 0.98: HD2 ARG 44 + HB2 ARG 44 OK 98 98 100 100 2.2-4.2 3.9=100 QD ARG 74 - HB2 ARG 44 far 0 100 0 - 6.4-10.2 Violated in 0 structures by 0.00 A. Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 1 out of 1 assignment used, quality = 0.99: HB3 PHE 47 + HA ARG 44 OK 99 100 100 99 2.3-2.9 1.8/1810=88, 4.0/1846=54, 743/745=48, 662/663=41...(9) Violated in 0 structures by 0.00 A. Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 1 out of 3 assignments used, quality = 0.97: HB2 PHE 47 + HA ARG 44 OK 97 99 100 97 3.6-4.4 1.8/1809=71, 674/1846=49, 742/745=44, 7.1/663=25...(8) QD ARG 46 - HA ARG 44 far 0 71 0 - 5.1-7.0 HB2 PHE 50 - HA ARG 44 far 0 83 0 - 7.8-8.7 Violated in 0 structures by 0.00 A. Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 68 - HB3 ARG 44 far 0 89 0 - 6.5-8.3 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 3 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 QB PRO 40 + HB3 ARG 44 OK 70 100 93 76 3.7-5.4 1567/226=56, 251/261=24, 1807/1.8=12, 1827/2.9=10 HB3 TRP 72 + HB3 ARG 44 OK 67 68 100 99 2.6-4.0 3.8/226=66, 5.2/261=41, 2643/4.0=32, 2633/1825=32...(13) 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 2 assignments used, quality = 0.99: HD3 ARG 44 + HB3 ARG 44 OK 99 99 100 100 2.0-3.8 3.9=100 HB2 CYS 69 - HB3 ARG 44 far 0 92 0 - 6.1-9.7 Violated in 0 structures by 0.00 A. Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 100 100 2.2-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 100 100 2.2-2.9 3.0=100 QD2 LEU 65 - HD2 ARG 44 far 0 99 0 - 8.1-10.4 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; 5.19 A increased from 4.15 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 45 + HD2 ARG 44 OK 87 97 100 89 4.0-5.3 685/6.2=41, 6.6/1150=34, 6.7/705=33, 8.7=21...(8) HB2 LEU 86 - HD2 ARG 44 far 0 85 0 - 9.8-11.9 Violated in 2 structures by 0.01 A. Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 0 out of 0 assignments used, quality = 0.00: Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 0 out of 0 assignments used, quality = 0.00: Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 44 + HG3 ARG 44 OK 97 97 100 100 2.2-2.9 2.9=100 ?HB3 LEU 73 - HG3 ARG 44 far 2 43 5 - 5.4-9.0 QD1 LEU 73 - HG3 ARG 44 far 2 73 3 - 5.7-9.0 Violated in 0 structures by 0.00 A. Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 1 out of 3 assignments used, quality = 0.99: HG2 ARG 44 + HG3 ARG 44 OK 99 99 100 100 1.8-1.8 1.8=100 QD2 LEU 65 - HG3 ARG 44 far 0 95 0 - 7.8-10.9 Violated in 0 structures by 0.00 A. Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 1 out of 3 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 3 63 5 - 5.4-9.0 HB3 LEU 68 - HG3 ARG 44 far 0 89 0 - 7.0-10.0 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): 2 out of 5 assignments used, quality = 0.69: QB ALA 43 + HG3 ARG 44 OK 55 85 65 100 4.9-6.3 3.5/707=75, 6.2=72, 1825/2.9=71, 5.8/692=49...(9) HG LEU 45 + HG3 ARG 44 OK 31 71 50 86 3.5-8.3 5.2/692=54, ~1818=45, 8.1/707=29, 8.8=24 QG ARG 48 - HG3 ARG 44 poor 16 63 25 - 3.4-8.4 ?HB3 LEU 73 - HG3 ARG 44 far 2 50 5 - 5.4-9.0 QG ARG 74 - HG3 ARG 44 far 0 100 0 - 8.3-11.4 Violated in 6 structures by 0.04 A. Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 1 out of 5 assignments used, quality = 0.98: QB ALA 43 + HB3 ARG 44 OK 98 99 100 99 3.8-5.0 716/4.0=78, 5.8=65, 1629/3.0=42, 1654/7.0=36...(10) HG LEU 45 - HB3 ARG 44 far 9 95 10 - 4.9-8.0 ?HB3 LEU 73 - HB3 ARG 44 far 4 48 8 - 5.2-8.7 QG ARG 48 - HB3 ARG 44 far 2 90 3 - 5.2-8.4 QG ARG 74 - HB3 ARG 44 far 0 90 0 - 7.0-10.1 Violated in 1 structures by 0.00 A. Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 1 out of 3 assignments used, quality = 0.99: HD3 ARG 44 + HG3 ARG 44 OK 99 99 100 100 2.3-2.9 3.0=100 HB2 CYS 69 - HG3 ARG 44 far 0 92 0 - 6.2-10.6 HB3 PHE 50 - HG3 ARG 44 far 0 100 0 - 9.8-12.6 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 3 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.7-4.2 3.9=100 HB3 TRP 72 + HG3 ARG 44 OK 48 68 78 90 4.2-5.6 5.2/263=39, 6.5/199=34, 2643/4.8=28, 2633/6.2=27...(8) QB PRO 40 + HG3 ARG 44 OK 25 100 53 48 4.4-6.8 251/263=23, 1812/2.9=20, 1807/2.9=10, 695/8.0=7 Violated in 0 structures by 0.00 A. Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 100 100 2.3-3.0 3.0=100 QD ARG 74 - HG3 ARG 44 far 0 98 0 - 7.5-10.4 Violated in 0 structures by 0.00 A. Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 1 out of 1 assignment used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 3 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.3-3.6 3.9=100 HB3 TRP 72 + HG2 ARG 44 OK 22 68 43 77 3.9-6.0 2643/4.8=27, 2633/6.2=26, 1827/1.8=22, 1807/2.9=21...(6) QB PRO 40 - HG2 ARG 44 far 2 100 3 - 4.7-7.2 Violated in 0 structures by 0.00 A. Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 100 100 2.2-3.0 3.0=100 HB2 CYS 69 - HG2 ARG 44 far 0 98 0 - 6.9-10.7 HB3 PHE 50 - HG2 ARG 44 far 0 100 0 - 9.3-11.3 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 2 assignments used, quality = 0.65: HD1 TRP 72 + HD3 ARG 44 OK 65 68 95 100 4.8-5.8 2.6/1836=76, 648/2.9=64, 5.0/186=63, 226/3.9=54...(8) HZ PHE 47 - HD3 ARG 44 far 0 76 0 - 6.9-9.6 Violated in 13 structures by 0.12 A. Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 2 out of 3 assignments used, quality = 0.96: HZ2 TRP 72 + HD3 ARG 44 OK 87 87 100 100 3.0-4.3 186=87, 199/3.0=66, 2.8/1836=59, 2.5/200=48...(10) HH2 TRP 72 + HD3 ARG 44 OK 73 92 80 99 3.1-5.4 2.5/186=83, 200=54, ~199=46, 5.0/1836=41...(8) QE PHE 47 - HD3 ARG 44 far 5 93 5 - 4.8-7.4 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 1 assignment used, quality = 0.69: H ARG 44 + HD3 ARG 44 OK 69 71 98 100 4.6-5.4 2.9/1149=79, 715/3.9=78, 6.1=67, 708/3.9=56...(12) Violated in 2 structures by 0.00 A. Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 100 100 2.3-2.8 2.9=100 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 3.3-4.7 2.8/186=89, 253=76, 2.6/1832=72, 263/3.0=67...(10) 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 1 assignment used, quality = 0.46: QD PHE 47 + HD2 ARG 44 OK 46 99 93 51 4.0-5.9 103/8.0=29, 8.6/1818=25, 303/3.0=8 Violated in 11 structures by 0.11 A. Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.50 A increased from 5.11 A): 2 out of 3 assignments used, quality = 0.95: HZ2 TRP 72 + HD2 ARG 44 OK 82 87 95 100 4.0-5.8 186/1.8=86, 199/3.0=76, ~253=64, ~1836=56...(9) HH2 TRP 72 + HD2 ARG 44 OK 70 92 78 98 4.1-6.1 ~186=73, 200/1.8=59, ~199=58, ~1833=36 QE PHE 47 - HD2 ARG 44 far 12 93 13 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 1 out of 1 assignment used, quality = 0.93: HE ARG 44 + HD2 ARG 44 OK 93 93 100 100 2.3-2.9 2.9=100 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 1 assignment used, quality = 0.93: H LEU 45 + HB2 ARG 44 OK 93 93 100 100 2.2-4.1 4.6=100 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 4.0=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): 1 out of 2 assignments used, quality = 0.87: HD1 TRP 72 + HA ARG 44 OK 87 87 100 100 4.6-5.8 226/3.0=78, 54/2.9=70, 1832/1149=51, ~256=49...(9) HZ PHE 47 - HA ARG 44 far 0 92 0 - 6.5-7.3 Violated in 13 structures by 0.07 A. Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.50 A increased from 5.23 A): 3 out of 4 assignments used, quality = 0.99: HZ2 TRP 72 + HA ARG 44 OK 94 99 95 100 5.0-5.8 199/3.9=77, 186/1149=65, 195/3.0=57, 5.0/1842=51...(9) QE PHE 47 + HA ARG 44 OK 87 97 93 96 4.8-5.7 4.4/1810=66, 4.4/1809=62, 6.5/1846=40, 6.7/745=36 H TRP 72 + HA ARG 44 OK 33 95 40 88 5.5-6.1 1652/4.5=72, 5.9/1842=44, 229/230=14, 2531/2507=6 H GLU 67 - HA ARG 44 far 0 60 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.93: H LEU 45 + HA ARG 44 OK 93 93 100 100 3.5-3.6 3.6=100 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 2.8-2.8 2.9=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 3.4-3.8 676=76, 674/1810=71, 397/663=69, 4.0/1809=63...(11) 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 4.4-5.0 663=99, 126/3.6=92, 127/2.9=83, 397/1846=64...(19) Violated in 0 structures by 0.00 A. Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 1 out of 1 assignment used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 100 100 2.8-4.2 4.6=100 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 2.1-3.5 4.0=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 1 assignment used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 100 100 1.9-4.8 5.0=100 Violated in 0 structures by 0.00 A. Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 1 out of 6 assignments used, quality = 1.00: QD PHE 92 + HA LEU 62 OK 100 100 100 100 2.8-4.4 147/147=75, 186/3.0=68, 2395/2368=63, 107=55...(11) HZ PHE 92 - HA LEU 62 far 0 63 0 - 6.0-7.4 H PHE 50 - HA LEU 45 far 0 52 0 - 6.7-7.4 HE22 GLN 59 - HA LEU 62 far 0 99 0 - 8.2-9.2 H LEU 96 - HA LEU 62 far 0 92 0 - 8.3-11.2 H PHE 50 - HA LEU 62 far 0 71 0 - 9.3-10.8 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 3 assignments used, quality = 1.00: HZ2 TRP 72 + HA LEU 73 OK 98 99 100 99 4.4-5.7 198/4.0=78, ~260=50, ~255=48, ~259=48...(9) H TRP 72 + HA LEU 73 OK 96 96 100 100 4.8-5.2 291/3.6=78, 315/3.0=74, 1926/4.0=68, 6.3=64...(12) QE PHE 47 - HA LEU 73 far 0 97 0 - 8.0-9.9 Violated in 0 structures by 0.00 A. Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 100 100 2.7-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H ARG 74 + HA LEU 73 OK 99 99 100 100 2.8-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 1 out of 2 assignments used, quality = 0.73: H LEU 118 + HA LEU 118 OK 73 73 100 100 2.8-2.8 2.9=100 H GLU 114 - HA LEU 118 far 0 63 0 - 9.3-9.6 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 4 assignments used, quality = 0.76: H GLY 121 + HA LEU 118 OK 76 78 100 97 3.2-3.4 619=77, 3907/3.0=36, 1318/4004=25, 1320/4.6=25...(9) H GLY 128 - HA LEU 118 far 0 100 0 - 7.5-19.8 H VAL 104 - HA LEU 118 far 0 78 0 - 7.7-8.4 H ALA 115 - HA LEU 118 far 0 100 0 - 7.8-7.9 Violated in 0 structures by 0.00 A. Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: HE22 GLN 91 + HA GLN 91 OK 99 100 100 99 3.1-4.4 1.7/1859=87, 5.7=85, 446/1860=52, 7.0/427=21 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 2 assignments used, quality = 0.79: HE21 GLN 91 + HA GLN 91 OK 79 81 100 97 2.2-4.1 1.7/1858=75, 5.7=73, 447/1860=47, 7.0/427=19 HE22 GLN 101 - HA GLN 91 far 0 83 0 - 7.4-8.3 Violated in 0 structures by 0.00 A. Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 1 out of 2 assignments used, quality = 1.00: H ALA 95 + HA GLN 91 OK 100 100 100 100 3.6-3.9 431/435=83, 3.6/3220=79, 426/3.6=64, 3241/5.4=49...(9) HE21 GLN 101 - HA GLN 91 far 0 100 0 - 7.4-9.1 Violated in 0 structures by 0.00 A. Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 1 out of 2 assignments used, quality = 1.00: H GLY 94 + HA GLN 91 OK 100 100 100 100 3.4-3.8 435=98, 3.0/3220=66, 430/3.6=48, 431/1860=44...(9) H GLU 90 - HA GLN 91 far 0 63 0 - 5.3-5.4 Violated in 0 structures by 0.00 A. Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.93: H GLN 91 + HA GLN 91 OK 93 93 100 100 2.8-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.92: H LEU 93 + HA GLN 91 OK 92 92 100 100 4.5-4.9 421/3.6=78, 438/435=75, 439/1860=51, 5.9/3220=50...(11) 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 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 93 OK 99 100 100 99 3.2-3.9 1188/3332=65, 432/3.6=57, 1185/3330=52, 1189/3260=45...(11) QD PHE 92 + HA LEU 93 OK 93 93 100 100 3.0-3.9 3289/881=68, 440/3.0=66, 148/3332=59, 3296/877=47...(13) 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 2 assignments used, quality = 1.00: H ALA 95 + HA LEU 93 OK 100 100 100 100 3.8-4.3 431/3.6=89, 439/3.0=80, 2.9/3274=64, 3241/5.4=48...(18) HE21 GLN 101 + HA LEU 93 OK 99 100 100 99 3.1-4.1 1199/2.9=72, 1201/3332=68, 1202/3260=46, 455=38...(10) 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 3 assignments used, quality = 0.96: H GLY 94 + HA LEU 93 OK 96 96 100 100 3.5-3.6 3.6=100 H GLU 90 - HA LEU 93 far 0 90 0 - 7.3-7.7 H ALA 117 - HA LEU 93 far 0 100 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 62 - HA LEU 93 far 0 96 0 - 8.8-10.3 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 1 assignment used, quality = 0.00: HA ALA 43 + HB3 LEU 45 far 0 78 0 - 5.3-7.3 Violated in 20 structures by 2.39 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 2.3-4.0 4.6=90, 665/1.8=87, 125/1870=63, 1952/1939=58...(14) Violated in 0 structures by 0.00 A. Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H LEU 45 + HB3 LEU 45 OK 99 99 100 100 2.7-3.6 4.0=87, 685/1.8=86, 686/3.0=68, 1950/1939=50...(12) 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 4 assignments used, quality = 1.00: H LEU 62 + HB2 LEU 62 OK 99 99 100 100 2.0-2.5 883=99, 885/1.8=62, 176/899=48, 889/3.1=43...(16) H LEU 45 + HB2 LEU 45 OK 93 93 100 100 2.0-2.3 685=91, 687/1.8=57, 686/3.0=51, 125/665=37...(14) H GLN 64 - HB2 LEU 62 far 0 100 0 - 4.8-5.1 H LEU 93 - HB2 LEU 62 far 0 98 0 - 7.1-9.9 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 1 assignment used, quality = 0.93: H ARG 46 + HB2 LEU 45 OK 93 93 100 100 2.5-3.7 665=91, 667/1.8=71, 125/685=64, 1952/3.1=51...(15) 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): 1 out of 5 assignments used, quality = 1.00: HA GLN 59 + HB3 LEU 62 OK 100 100 100 100 4.2-4.8 2198/1.8=99, 2196/3.1=82, 877/3.8=73, 2291/3.0=71...(11) HA PRO 112 - HB3 LEU 62 far 2 76 3 - 4.9-7.0 HA LEU 89 - HB3 LEU 62 far 0 81 0 - 5.8-8.3 HA ALA 115 - HB3 LEU 62 far 0 83 0 - 8.0-10.5 HA GLN 91 - HB3 LEU 62 far 0 95 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 1 out of 6 assignments used, quality = 1.00: HA GLN 59 + HB2 LEU 62 OK 100 100 100 100 2.6-3.2 2198=99, 2290/3.1=61, 877/883=59, 1873/1.8=51...(11) HA ARG 46 - HB2 LEU 45 far 0 73 0 - 4.4-5.5 HA PRO 112 - HB2 LEU 62 far 0 76 0 - 6.2-7.5 HA LEU 89 - HB2 LEU 62 far 0 81 0 - 7.4-9.0 HA ALA 115 - HB2 LEU 62 far 0 83 0 - 8.3-10.5 QD PRO 38 - HB2 LEU 45 far 0 60 0 - 8.8-11.8 Violated in 0 structures by 0.00 A. Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HB2 LEU 45 far 0 78 0 - 4.9-6.5 Violated in 20 structures by 1.68 A. Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.96: H LEU 62 + HB3 LEU 62 OK 96 96 100 100 3.3-3.6 3.8=100 H GLN 64 - HB3 LEU 62 far 0 100 0 - 5.0-5.6 H LEU 93 - HB3 LEU 62 far 0 100 0 - 5.6-9.6 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 3 assignments used, quality = 0.97: H ALA 63 + HB2 LEU 62 OK 97 97 100 100 2.5-2.9 899=96, 901/1.8=76, 176/883=72, 905/3.1=47...(10) H ALA 117 - HB2 LEU 62 far 0 78 0 - 7.5-8.7 H THR 56 - HB2 LEU 62 far 0 78 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 5.21 A increased from 4.63 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB3 LEU 122 OK 99 99 100 100 3.8-5.0 4006/4013=95, 1882/1.8=95, 4002/3.0=85, 616/1327=79...(8) Violated in 0 structures by 0.00 A. Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 1 out of 2 assignments used, quality = 0.92: H ARG 123 + HB3 LEU 122 OK 92 92 100 100 3.3-4.4 4.6=91, 1884/1.8=77, 593/1327=72, 1302/3.1=70...(17) H LEU 118 - HB3 LEU 122 far 0 93 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HB2 LEU 122 OK 99 99 100 100 2.2-4.4 4006/3.1=79, 4002/3.0=69, 616/1326=68, 1879/1.8=59...(7) Violated in 0 structures by 0.00 A. Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 1 out of 2 assignments used, quality = 0.98: H ARG 123 + HB2 LEU 122 OK 98 98 100 100 2.7-4.3 4.6=91, 593/1326=78, 1881/1.8=77, 1302/3.1=74...(18) H LEU 118 - HB2 LEU 122 far 0 83 0 - 6.2-6.9 Violated in 0 structures by 0.00 A. Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 1 out of 3 assignments used, quality = 0.98: H GLY 121 + HB2 LEU 122 OK 98 98 100 100 4.3-4.8 1319=87, 617/3986=83, 1318/3.0=77, 1322/3.1=73...(10) H VAL 104 - HB2 LEU 122 far 0 98 0 - 6.1-6.7 H GLY 128 - HB2 LEU 122 far 0 89 0 - 6.4-16.6 Violated in 0 structures by 0.00 A. Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 5.07 A increased from 4.51 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 86 + HB3 LEU 89 OK 98 100 100 98 4.5-5.1 1888/1.8=83, 3088/1131=65, 408/1146=57, 5.8/1088=12 Violated in 2 structures by 0.01 A. Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.85: HA LEU 86 + HB2 LEU 89 OK 85 97 100 87 3.7-4.5 1886/1.8=58, 3088/4.0=48, 408/1144=40 Violated in 1 structures by 0.00 A. Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H GLU 90 + HB2 LEU 89 OK 90 90 100 100 2.0-2.2 4.6=100 H GLY 94 - HB2 LEU 89 far 0 96 0 - 6.5-7.0 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 3 assignments used, quality = 0.97: H GLU 90 + HB3 LEU 89 OK 97 97 100 100 3.3-3.7 4.6=98, 1144/1.8=96, 412/1131=72, 4.8/3184=60...(14) H GLY 94 - HB3 LEU 89 far 0 87 0 - 7.3-7.9 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 1 assignment used, quality = 1.00: QD2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.9-2.6 2.1/1919=100, 2.1/1896=94, 3.1/1900=88, 106/753=83...(15) Violated in 0 structures by 0.00 A. Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-3.1 1919=100, 2.1/1896=91, 2.1/1894=89, 3.1/1900=85...(15) Violated in 0 structures by 0.00 A. Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 1 out of 1 assignment used, quality = 1.00: HG LEU 73 +?HB3 LEU 73 OK 100 100 100 100 2.7-3.0 2.1/1919=99, 2.1/1894=89, 3.0/1900=87, 1936/753=74...(8) Violated in 0 structures by 0.00 A. Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 5.00 A increased from 4.70 A): 1 out of 9 assignments used, quality = 1.00: QE MET 83 +?HB3 LEU 73 OK 100 100 100 100 2.2-4.8 2937/1894=91, 1635/1919=89, 1912/1896=84, 2648/2649=83...(10) Violated in 0 structures by 0.00 A. Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.50 A increased from 5.05 A): 1 out of 4 assignments used, quality = 0.98: HG3 MET 83 +?HB3 LEU 73 OK 98 98 100 100 3.8-5.7 3.3/1897=94, 2956/1894=89, 2955/1919=80, 3.0/2960=46...(7) Violated in 4 structures by 0.03 A. Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.99: HA LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.2-2.7 2649=100, 3.0/753=95, 3.0/1900=94, 1922/1919=91...(10) 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 4 assignments used, quality = 1.00: ?HB3 LEU 73 + HB2 LEU 73 OK 100 100 100 100 1.8-1.8 1911=100, 1919/3.1=88, 1896/3.0=76, 2649/3.0=74...(11) QD2 LEU 68 - HB2 LEU 73 far 0 100 0 - 7.1-9.9 Violated in 0 structures by 0.00 A. Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 3 out of 4 assignments used, quality = 0.98: HG LEU 73 + HB2 LEU 73 OK 81 81 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HB2 LEU 73 OK 72 97 100 74 1.8-1.8 754/3.8=31, 236/3.0=25, 1003/4.6=22, 1931/3.1=13...(9) HG LEU 73 +?HB3 LEU 73 OK 64 69 100 94 2.7-3.0 2.1/1920=44, 2.1/243=39, 1910=39, 4.3/235=30...(8) Violated in 0 structures by 0.00 A. Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 2 out of 18 assignments used, quality = 1.00: QE MET 83 + HB2 LEU 73 OK 100 100 100 100 1.9-4.1 2937/3.1=78, 1635/3.1=74, 1897/1.8=71, 1912/3.0=64...(16) QE MET 83 +?HB3 LEU 73 OK 83 90 100 92 2.2-4.8 1635/1920=39, 2937/243=39, 2648/235=35, 1912/1910=35...(7) HG2 ARG 70 - HB2 LEU 73 far 4 73 5 - 4.8-7.9 QB LEU 84 - HB2 LEU 73 far 0 95 0 - 5.3-8.0 HB3 ARG 74 - HB2 LEU 73 far 0 60 0 - 5.9-7.8 HB2 LEU 86 - HB2 LEU 73 far 0 100 0 - 6.2-8.4 HG2 ARG 78 - HB2 LEU 73 far 0 100 0 - 7.2-10.4 QD LYS 80 - HB2 LEU 73 far 0 65 0 - 7.8-11.1 HB3 GLU 41 - HB2 LEU 73 far 0 65 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 5.42 A increased from 4.82 A): 2 out of 13 assignments used, quality = 0.95: HG3 MET 83 + HB2 LEU 73 OK 86 93 93 100 3.8-5.9 2956/3.1=74, 2955/3.1=57, ~1897=54, ~2949=53...(23) HG3 MET 83 +?HB3 LEU 73 OK 63 82 100 77 3.8-5.7 3.3/1902=43, 2956/243=39, 2955/1920=34 QB GLN 71 - HB2 LEU 73 far 0 100 0 - 6.7-8.5 HG3 PRO 40 - HB2 LEU 73 far 0 71 0 - 7.4-9.5 HB2 LEU 68 - HB2 LEU 73 far 0 65 0 - 8.6-11.4 QB GLU 85 - HB2 LEU 73 far 0 95 0 - 9.1-10.6 QB GLU 67 - HB2 LEU 73 far 0 93 0 - 9.3-11.9 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 1 assignment used, quality = 0.89: HA ARG 70 +?HB3 LEU 73 OK 89 95 95 99 3.6-5.9 319/753=85, 2610/999=68, 1905/1900=48, 2996/1933=47...(6) Violated in 3 structures by 0.04 A. Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.50 A increased from 5.40 A): 2 out of 2 assignments used, quality = 0.92: HA ARG 70 + HB2 LEU 73 OK 80 95 85 99 2.9-5.9 1904/1.8=82, 2610/4.6=69, 319/3.8=60, 2688/7.5=36...(6) HA ARG 70 +?HB3 LEU 73 OK 62 83 95 79 3.6-5.9 2610/998=42, 2688/2679=40, 319/752=39 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 2 assignments used, quality = 0.99: H LEU 73 +?HB3 LEU 73 OK 99 99 100 100 2.1-3.6 753=100, 1928/1919=95, 3.0/2649=91, 3.8/1900=87...(10) 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 4 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 100 100 2.7-3.7 3.8=100 H LEU 73 +?HB3 LEU 73 OK 86 89 100 97 2.1-3.6 752=46, 3.0/235=41, 1928/1920=41, 106/243=36...(8) H ARG 78 - HB2 LEU 73 far 0 63 0 - 6.7-8.4 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 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 100 100 2.4-3.0 3.0=100 ?HB3 LEU 73 + HG LEU 73 OK 88 92 100 96 2.7-3.0 1920/2.1=46, 243/2.1=43, 752/1936=37, 235/4.3=34...(8) HG3 GLN 91 - HG LEU 73 far 0 83 0 - 9.9-13.6 Violated in 0 structures by 0.00 A. Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HB2 LEU 73 +?HB3 LEU 73 OK 100 100 100 100 1.8-1.8 1900=100, 3.1/1919=90, 3.0/1896=78, 3.0/2649=77...(12) Violated in 0 structures by 0.00 A. Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.59 A increased from 4.08 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HG LEU 73 OK 100 100 100 100 1.9-4.6 2937/2.1=91, 1635/2.1=85, 1897/3.0=56, 2648/4.3=49...(14) HB2 LEU 86 - HG LEU 73 far 0 96 0 - 5.3-8.2 QB LEU 84 - HG LEU 73 far 0 81 0 - 5.6-6.9 HB3 ARG 74 - HG LEU 73 far 0 81 0 - 6.2-7.9 HG LEU 86 - HG LEU 73 far 0 60 0 - 6.3-9.0 HG2 ARG 78 - HG LEU 73 far 0 99 0 - 8.0-11.7 QB ARG 48 - HG LEU 73 far 0 99 0 - 8.5-12.6 HB3 GLU 41 - HG LEU 73 far 0 85 0 - 9.7-13.3 Violated in 2 structures by 0.00 A. Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 0 out of 4 assignments used, quality = 0.00: HG3 GLU 76 + HG LEU 73 far 0 97 0 - 6.7-12.5 HB VAL 88 + HG LEU 73 far 0 63 0 - 7.9-9.5 HG2 PRO 40 + HG LEU 73 far 0 63 0 - 7.9-10.2 HG2 GLU 41 + HG LEU 73 far 0 81 0 - 9.1-13.7 Violated in 20 structures by 2.23 A. Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 100 100 2.1-3.7 4.3=100 HD2 ARG 70 - HG LEU 73 far 0 100 0 - 6.8-9.5 QD ARG 46 - HG LEU 73 far 0 76 0 - 9.2-14.3 Violated in 0 structures by 0.00 A. Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 1 out of 3 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 14 39 100 35 2.7-3.0 1777/2.1=13, 755/1936=7, 237/4.3=7, 242/3.0=6...(6) HB3 ARG 44 - HG LEU 73 far 0 93 0 - 4.8-8.4 Violated in 0 structures by 0.00 A. Peak 1916 from c13no.peaks (0.28, 0.28, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 73 + QD1 LEU 73 OK 100 100 - 100 Peak 1918 from c13no.peaks (0.75, 0.28, 26.98 ppm; 2.59 A): 3 out of 6 assignments used, quality = 0.99: QD1 LEU 87 + QD1 LEU 73 OK 88 93 98 97 1.7-2.6 3115=64, 2.1/3110=43, 3133/2.1=28, ~3134=19...(21) QD1 LEU 84 + QD1 LEU 73 OK 87 93 98 96 1.7-2.2 2997=78, 3067/2.1=26, 2.1/2993=21, 2.3/2939=20...(15) ?HB3 LEU 73 + QD1 LEU 73 OK 21 96 45 50 2.2-3.1 1932/2.1=15, 1636/1635=11, 1901/3.1=11, 1003/1929=8...(9) QD1 LEU 65 - QD1 LEU 73 far 0 100 0 - 7.1-8.4 QD2 LEU 45 - QD1 LEU 73 far 0 73 0 - 8.5-11.4 QD2 LEU 89 - QD1 LEU 73 far 0 90 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 1 out of 4 assignments used, quality = 1.00: ?HB3 LEU 73 + QD1 LEU 73 OK 100 100 100 100 2.2-3.1 1895=70, 1896/2.1=64, 1894/2.1=61, 1900/3.1=59...(13) QD2 LEU 87 - QD1 LEU 73 poor 20 65 30 - 2.7-4.2 QD2 LEU 68 - QD1 LEU 73 far 0 100 0 - 4.3-7.9 HG LEU 65 - QD1 LEU 73 far 0 100 0 - 6.9-9.7 Violated in 4 structures by 0.01 A. Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 100 100 1.9-3.2 3.1=100 ?HB3 LEU 73 + QD1 LEU 73 OK 86 92 100 94 2.2-3.1 242=39, 1910/2.1=35, 243/2.1=35, 752/1928=33...(9) HG3 GLN 91 - QD1 LEU 73 far 0 83 0 - 7.7-10.3 Violated in 0 structures by 0.00 A. Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.51 A increased from 3.30 A): 3 out of 10 assignments used, quality = 0.99: QE MET 83 + QD1 LEU 73 OK 99 99 100 100 1.7-3.5 1635=89, 2937/2.1=61, 1636/2997=55, 1912/2.1=42...(24) HG LEU 87 + QD1 LEU 73 OK 47 65 73 100 2.6-4.3 2.1/3115=80, 2.1/3110=75, ~3134=39, ~3133=36...(18) QB LEU 84 + QD1 LEU 73 OK 26 68 38 100 3.4-4.2 2.3/2997=81, 2.5/2993=44, 2.5/2940=41, 2939=35...(20) HB2 LEU 86 - QD1 LEU 73 far 9 89 10 - 3.1-7.0 HG LEU 86 - QD1 LEU 73 far 0 73 0 - 3.9-7.8 HB3 ARG 74 - QD1 LEU 73 far 0 90 0 - 4.6-6.8 HG2 ARG 78 - QD1 LEU 73 far 0 95 0 - 6.3-9.2 QB ARG 48 - QD1 LEU 73 far 0 100 0 - 7.6-9.9 HB2 LEU 45 - QD1 LEU 73 far 0 68 0 - 9.7-11.9 HB3 GLU 41 - QD1 LEU 73 far 0 93 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 1 out of 4 assignments used, quality = 0.97: HA LEU 73 + QD1 LEU 73 OK 97 97 100 100 3.3-3.9 4.0=91, 3.0/1919=75, 3.0/1928=64, 3.6/1929=37...(34) HD2 ARG 70 - QD1 LEU 73 far 2 100 3 - 3.9-7.6 QD ARG 74 - QD1 LEU 73 far 2 60 3 - 4.2-6.7 QD ARG 46 - QD1 LEU 73 far 0 57 0 - 8.1-12.1 Violated in 0 structures by 0.00 A. Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 1 out of 3 assignments used, quality = 0.78: HA LEU 84 + QD1 LEU 73 OK 78 78 100 100 1.8-3.2 2940=78, 4.0/2997=77, 2.5/2939=71, 3123/3115=58...(20) HA VAL 88 - QD1 LEU 73 far 0 71 0 - 5.8-7.1 HA LEU 45 - QD1 LEU 73 far 0 78 0 - 8.7-11.1 Violated in 0 structures by 0.00 A. Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 5.15 A increased from 4.58 A): 1 out of 1 assignment used, quality = 1.00: HA MET 83 + QD1 LEU 73 OK 100 100 100 100 3.1-5.4 2972=96, 2973/2.1=93, 1640/1635=69, 3.0/2963=68...(21) Violated in 4 structures by 0.03 A. Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.50 A increased from 4.00 A): 2 out of 2 assignments used, quality = 0.91: HE3 TRP 72 + QD1 LEU 73 OK 85 100 85 100 3.0-5.5 211/2.1=73, 208/3.1=68, 210=52, ~218=49...(15) HZ3 TRP 72 + QD1 LEU 73 OK 45 85 53 100 3.5-5.1 3089/3110=70, 218/2.1=67, ~207=51, 216/3115=46...(17) Violated in 4 structures by 0.02 A. Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 1 out of 5 assignments used, quality = 0.64: H TRP 72 + QD1 LEU 73 OK 64 76 85 99 3.1-5.9 4.5/1928=53, 283=41, 1341/2.1=37, 291/1929=35...(13) HH2 TRP 72 - QD1 LEU 73 poor 20 60 33 - 4.2-5.9 HZ2 TRP 72 - QD1 LEU 73 far 10 100 10 - 4.6-5.9 QE PHE 47 - QD1 LEU 73 far 3 100 3 - 4.7-6.2 H GLU 67 - QD1 LEU 73 far 0 85 0 - 6.4-8.3 Violated in 4 structures by 0.28 A. Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 5.31 A increased from 4.99 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 73 OK 100 100 100 100 3.6-5.1 1103=100, 1104/3115=94, 1102/2.1=93, 1106/3110=90...(11) H ARG 46 - QD1 LEU 73 far 0 73 0 - 9.0-11.4 Violated in 0 structures by 0.00 A. Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.85: H LEU 73 + QD1 LEU 73 OK 85 100 85 100 1.9-4.3 755=71, 106/2.1=65, 1936/2.1=55, 753/1919=54...(21) Violated in 4 structures by 0.12 A. Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 74 + QD1 LEU 73 OK 100 100 100 100 1.9-4.4 1002=83, 290/1928=82, 3.6/1922=77, 1004/3.1=76...(15) H ARG 48 - QD1 LEU 73 far 0 73 0 - 7.6-9.9 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 1 assignment used, quality = 0.99: QD2 LEU 73 + QD1 LEU 73 OK 99 99 100 100 1.9-2.1 2.1=100 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 4 assignments used, quality = 0.98: HG LEU 73 + QD2 LEU 73 OK 96 96 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + QD2 LEU 73 OK 57 97 100 59 1.9-2.6 754/106=28, 236/4.0=21, 241/3.1=17, 1003/1001=7 QD1 LEU 45 - QD2 LEU 73 far 0 86 0 - 7.7-10.4 QD1 LEU 89 - QD2 LEU 73 far 0 92 0 - 7.9-8.8 Violated in 0 structures by 0.00 A. Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 3 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 73 OK 99 100 100 100 1.7-2.3 3115/2.1=71, 3133=60, 2.1/3134=59, 2.1/3132=34...(24) QD1 LEU 84 + QD2 LEU 73 OK 64 100 65 99 2.2-3.9 2997/2.1=75, 3067=54, 1636/2937=33, ~2993=24...(22) ?HB3 LEU 73 + QD2 LEU 73 OK 53 94 100 57 1.9-2.6 1636/2937=18, 1918/2.1=10, 1003/1001=9, 1901/3.1=8...(9) QD1 LEU 65 - QD2 LEU 73 far 0 95 0 - 7.8-8.9 QD2 LEU 45 - QD2 LEU 73 far 0 95 0 - 7.8-10.0 QD2 LEU 89 - QD2 LEU 73 far 0 99 0 - 8.7-9.4 Violated in 0 structures by 0.00 A. Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.76 A increased from 4.01 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 87 +?HB3 LEU 73 OK 100 100 100 100 2.5-4.7 3115/1919=99, 3133/1894=88, 3094/208=44, 2954/1898=22...(7) QD1 LEU 84 +?HB3 LEU 73 OK 97 100 98 100 3.0-4.9 2997/1919=100, 3067/1894=87, 2996/1904=76, 1636/1897=65...(9) 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 2 assignments used, quality = 0.81: HE3 TRP 72 + HG LEU 73 OK 64 96 68 100 3.3-6.7 211/2.1=77, 208/3.0=74, ~218=55, 1925/2.1=52...(13) HZ3 TRP 72 + HG LEU 73 OK 46 68 68 100 4.1-7.1 218/2.1=58, ~207=57, ~211=52, ~208=46...(16) Violated in 8 structures by 0.50 A. Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 5.50 A increased from 4.90 A): 2 out of 4 assignments used, quality = 0.93: HZ2 TRP 72 + HG LEU 73 OK 82 100 83 100 3.7-6.5 198/2.1=99, ~207=71, ~262=56, ~1791=56...(19) H TRP 72 + HG LEU 73 OK 60 81 75 100 3.5-6.7 1926/2.1=95, 4.5/1936=71, 3.9/2634=64, 1341/2.1=63...(12) QE PHE 47 - HG LEU 73 far 0 100 0 - 6.5-8.7 H GLU 67 - HG LEU 73 far 0 81 0 - 8.9-11.6 Violated in 0 structures by 0.00 A. Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.86: H LEU 73 + HG LEU 73 OK 86 99 88 100 1.5-4.5 1928/2.1=82, 106/2.1=79, 753/3.0=69, 754=51...(23) H ARG 78 - HG LEU 73 far 0 65 0 - 6.1-9.7 Violated in 4 structures by 0.07 A. Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 1 out of 5 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 far 0 54 0 - 4.7-6.0 QD1 LEU 87 - QG ARG 74 far 0 54 0 - 7.0-7.7 QD1 LEU 87 - HG LEU 45 far 0 97 0 - 9.8-11.9 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 5 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 0 28 0 - 5.0-6.3 QD1 LEU 45 - QG ARG 74 far 0 60 0 - 9.5-13.0 HG LEU 73 - HG LEU 45 far 0 57 0 - 9.7-13.9 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 4 assignments used, quality = 0.99: HB3 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.3-3.2 3.1=91, 1.8/1941=52, 1942/2.1=41, 1870/1950=25...(12) HB3 LEU 93 - QD1 LEU 89 far 0 42 0 - 3.6-6.3 QB ALA 115 - QD1 LEU 89 far 0 51 0 - 4.2-4.8 HG LEU 62 - QD1 LEU 89 far 0 61 0 - 8.0-9.5 Violated in 1 structures by 0.01 A. Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 1 out of 7 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.1-2.1 2.1=100 QG ARG 48 - QD1 LEU 45 far 0 100 0 - 4.4-7.5 QB ALA 43 - QD1 LEU 45 far 0 100 0 - 5.4-6.7 QB ALA 95 - QD1 LEU 89 far 0 61 0 - 7.5-9.0 QG ARG 48 - QD1 LEU 89 far 0 60 0 - 8.4-10.7 QB ALA 95 - QD1 LEU 45 far 0 100 0 - 9.4-11.7 QG ARG 74 - QD1 LEU 45 far 0 63 0 - 9.5-13.0 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 10 assignments used, quality = 0.99: HB2 LEU 45 + QD1 LEU 45 OK 99 100 100 99 2.0-2.3 3.1=80, 1.8/1939=63, 1583/1581=25, 685/1950=25...(11) HG LEU 89 + QD1 LEU 89 OK 38 38 100 100 2.1-2.1 2.1=100 HG3 PRO 109 - QD1 LEU 89 far 0 59 0 - 3.7-5.7 QB ARG 48 - QD1 LEU 45 far 0 65 0 - 4.8-6.1 HB2 LEU 86 - QD1 LEU 89 far 0 57 0 - 6.2-7.2 HB2 ARG 108 - QD1 LEU 89 far 0 58 0 - 6.8-8.4 QB LEU 84 - QD1 LEU 89 far 0 61 0 - 7.1-8.3 HB2 LEU 62 - QD1 LEU 89 far 0 61 0 - 9.5-10.9 QE MET 83 - QD1 LEU 89 far 0 47 0 - 9.8-11.0 QB ARG 48 - QD1 LEU 89 far 0 33 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 2 out of 5 assignments used, quality = 0.96: HB3 LEU 45 + QD2 LEU 45 OK 90 99 95 95 2.0-3.2 3.1=63, 1939/2.1=49, 3.0/764=32, 1.8/3183=23...(10) QB ALA 115 + QD2 LEU 89 OK 65 96 100 68 2.5-3.0 1680=29, 3742/3744=20, 1687/3200=19, 2.9/1287=13...(7) HB3 LEU 93 - QD2 LEU 89 far 0 59 0 - 3.3-4.4 HG LEU 62 - QD2 LEU 89 far 0 98 0 - 6.1-7.1 Violated in 1 structures by 0.00 A. Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 8 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 100 100 2.1-2.1 2.1=100 QG ARG 46 - QD2 LEU 45 poor 16 81 20 - 2.0-6.3 QG ARG 48 - QD2 LEU 45 far 0 99 0 - 3.6-5.7 QB ALA 43 - QD2 LEU 45 far 0 89 0 - 6.1-7.2 QB ALA 95 - QD2 LEU 89 far 0 90 0 - 6.5-7.2 QB ALA 95 - QD2 LEU 45 far 0 93 0 - 8.6-10.3 QG ARG 48 - QD2 LEU 89 far 0 96 0 - 8.8-10.5 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 10 assignments used, quality = 0.80: HG LEU 89 + QD2 LEU 89 OK 70 70 100 100 2.1-2.1 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 34 100 35 98 2.3-3.2 3.1=76, 1941/2.1=43, 1.8/1942=41, 3.0/764=36...(9) HG3 PRO 109 - QD2 LEU 89 poor 10 97 38 27 2.9-4.2 1682/1942=15, 1262/3199=15 QB ARG 48 - QD2 LEU 45 far 0 65 0 - 3.2-4.5 HB2 LEU 62 - QD2 LEU 89 far 0 98 0 - 7.0-8.5 QB LEU 84 - QD2 LEU 89 far 0 98 0 - 7.0-7.7 HB2 ARG 108 - QD2 LEU 89 far 0 96 0 - 7.4-8.7 HB2 LEU 86 - QD2 LEU 89 far 0 95 0 - 8.0-8.4 HG3 ARG 103 - QD2 LEU 89 far 0 92 0 - 9.9-12.7 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 1 assignment used, quality = 0.89: QD2 LEU 45 + HB3 LEU 45 OK 89 89 100 100 2.0-3.2 3.1=100 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 2.3-3.2 3.1=100 Violated in 0 structures by 0.00 A. Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.75 A increased from 3.33 A): 2 out of 6 assignments used, quality = 0.88: HA ALA 42 + QD1 LEU 45 OK 82 83 100 100 1.9-3.7 1581=98, 1583/3.1=48, 3.0/1951=23, 1578/4.5=20...(8) HA GLU 90 + QD1 LEU 89 OK 29 61 55 86 2.7-4.9 5.3/364=28, ~1145=25, ~3186=24, 6.1=23...(9) HA ALA 43 - QD1 LEU 45 far 0 99 0 - 5.0-6.6 HA3 GLY 39 - QD1 LEU 45 far 0 76 0 - 6.4-9.5 HA LEU 68 - QD1 LEU 45 far 0 63 0 - 8.9-10.8 HA LEU 96 - QD1 LEU 89 far 0 33 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 4.41 A increased from 3.71 A): 1 out of 2 assignments used, quality = 1.00: H LEU 45 + HG LEU 45 OK 100 100 100 100 2.7-4.4 686=95, 685/3.0=82, 688/2.1=77, 687/3.0=75...(14) H LEU 45 - QG ARG 74 far 0 60 0 - 9.7-12.6 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 2 assignments used, quality = 1.00: H LEU 45 + QD1 LEU 45 OK 100 100 100 100 2.2-4.1 688=95, 686/2.1=92, 685/3.1=76, 690/2.1=71...(13) H LEU 93 - QD1 LEU 89 poor 17 45 38 - 4.2-6.0 Violated in 0 structures by 0.00 A. Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 5.50 A increased from 4.63 A): 2 out of 5 assignments used, quality = 0.96: H ALA 42 + QD1 LEU 45 OK 95 98 98 99 4.1-5.7 3.0/1581=96, ~1583=52, 579/7.0=39, ~36=10 H ALA 43 + QD1 LEU 45 OK 30 68 45 97 4.6-6.3 3.6/1581=90, 123/7.0=36, 7.9/1950=32, 1654/7.4=26 H GLU 85 - QD1 LEU 89 far 0 54 0 - 6.2-7.8 HE21 GLN 71 - QD1 LEU 45 far 0 81 0 - 9.6-13.6 H VAL 119 - QD1 LEU 89 far 0 45 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD1 LEU 45 OK 100 100 100 100 2.4-4.5 669=88, 665/3.1=75, 1955/2.1=71, 667/3.1=66...(15) H LEU 87 - QD1 LEU 89 far 0 41 0 - 6.1-6.6 Violated in 0 structures by 0.00 A. Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.83: H LEU 93 + QD2 LEU 89 OK 61 81 100 75 2.9-3.7 4.5/3200=35, 444/3185=34, 1175/3.1=27, 3195/2.1=12...(6) H LEU 45 + QD2 LEU 45 OK 57 100 58 100 2.4-4.3 686/2.1=83, 2.9/764=66, 685/3.1=65, 4.5=64...(11) H LEU 62 - QD2 LEU 89 far 0 98 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 5.15 A increased from 4.85 A): 1 out of 2 assignments used, quality = 1.00: H ARG 48 + QD2 LEU 45 OK 100 100 100 100 4.1-5.1 748=98, 1958/764=74, 745/6.7=36, 132/7.6=30...(7) H ASP 120 - QD2 LEU 89 far 0 83 0 - 9.3-9.9 Violated in 1 structures by 0.00 A. Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 1 out of 2 assignments used, quality = 1.00: H ARG 46 + QD2 LEU 45 OK 100 100 100 100 2.9-4.5 665/3.1=78, 1952/2.1=77, 5.0=75, 3.6/764=74...(16) H LEU 87 - QD2 LEU 89 far 0 62 0 - 6.9-7.2 Violated in 3 structures by 0.02 A. Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 1 out of 2 assignments used, quality = 0.90: H ARG 46 + HA LEU 45 OK 90 90 100 100 3.5-3.6 3.6=100 H LEU 87 - HA LEU 62 far 0 78 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 100 100 2.8-2.9 2.9=100 H LEU 62 + HA LEU 62 OK 82 82 100 100 2.8-2.8 3.0=100 H GLN 64 - HA LEU 62 poor 18 72 25 - 3.8-4.2 H LEU 93 - HA LEU 62 far 0 64 0 - 6.6-8.3 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 1 assignment used, quality = 0.97: H ARG 48 + HA LEU 45 OK 97 100 100 97 3.3-3.7 1954/764=48, 138/759=48, 132/673=44, 745/5.4=36...(9) Violated in 0 structures by 0.00 A. Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 1 out of 1 assignment used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 100 100 2.8-2.9 3.0=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 2.1-2.2 3.3=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 1.9-3.7 664/2.1=93, 4.3=85, 661/2.1=75, 397/4.4=51...(14) 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 2.1-3.7 661=90, 664/2.1=90, 1961/2.1=83, 3.0/1170=77...(15) 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 6 assignments used, quality = 0.90: H ARG 103 + QD ARG 103 OK 90 90 100 100 4.1-4.5 3.0/3552=73, 3562/2.5=72, 5.1=70, 3568/3.3=68...(20) QE PHE 47 - QD ARG 46 far 0 100 0 - 6.7-9.6 H ILE 100 - QD ARG 103 far 0 95 0 - 6.9-7.5 H TRP 72 - QD ARG 46 far 0 73 0 - 7.3-10.4 H GLU 67 - QD ARG 46 far 0 87 0 - 7.9-12.7 HH2 TRP 72 - QD ARG 46 far 0 63 0 - 9.3-11.3 Violated in 2 structures by 0.00 A. Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 1 out of 4 assignments used, quality = 0.97: QD ARG 46 + QG ARG 46 OK 97 97 100 100 2.0-2.1 2.1=100 HB2 PHE 47 - QG ARG 46 far 6 60 10 - 3.5-6.7 HB2 PHE 50 - QG ARG 46 far 0 92 0 - 4.9-7.3 HD2 ARG 70 - QG ARG 46 far 0 90 0 - 9.7-13.5 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 - 7.8-12.5 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 7 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 100 100 1.9-2.3 2.1=100 HB3 ARG 103 + QD ARG 103 OK 58 80 80 91 2.1-3.4 3.3=60, 3.0/3552=28, ~448=25, 4.0/1963=17...(11) HB3 GLU 125 - QD ARG 103 far 0 97 0 - 3.6-11.6 HG LEU 122 - QD ARG 103 far 0 97 0 - 4.4-5.8 HG LEU 118 - QD ARG 103 far 0 97 0 - 6.8-8.3 HB2 LEU 65 - QD ARG 46 far 0 97 0 - 8.4-13.3 HB3 GLN 101 - QD ARG 103 far 0 87 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 1 out of 2 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 100 100 2.4-2.5 2.4=100 QD PHE 47 - HB3 PHE 92 far 0 66 0 - 7.2-7.8 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 2 assignments used, quality = 0.99: H PHE 47 + HB3 PHE 47 OK 99 99 100 100 2.1-2.2 4.0=100 HE21 GLN 64 - HB3 PHE 92 far 0 65 0 - 9.7-11.5 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 1 assignment used, quality = 0.99: H PHE 47 + HB2 PHE 47 OK 99 99 100 100 3.0-3.1 4.0=100 Violated in 0 structures by 0.00 A. Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 100 100 2.3-2.4 2.4=100 Violated in 0 structures by 0.00 A. Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 100 100 3.1-3.4 3.7=100 Violated in 0 structures by 0.00 A. Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 66 + HA PHE 47 far 0 60 0 - 9.0-9.7 QB ALA 63 + HA PHE 47 far 0 95 0 - 9.9-10.6 Violated in 20 structures by 4.02 A. Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HA PHE 47 OK 100 100 100 100 1.8-3.0 2486=99, 2.1/2487=63, 2511/3.7=51, 2512/3.0=43...(10) 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 1 assignment used, quality = 0.00: HB3 TRP 72 + HB2 PHE 47 far 0 97 0 - 5.1-6.6 Violated in 20 structures by 1.15 A. Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 100 100 1.9-2.8 2.1=100 HG LEU 87 - QD ARG 48 far 0 78 0 - 5.5-7.6 HB3 GLU 41 - QD ARG 48 far 0 98 0 - 8.2-11.9 HB2 LEU 86 - QD ARG 48 far 0 78 0 - 8.2-10.3 HG LEU 86 - QD ARG 48 far 0 85 0 - 9.9-11.7 QE MET 83 - QD ARG 48 far 0 95 0 - 9.9-12.2 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 6 assignments used, quality = 0.95: QG ARG 48 + QD ARG 48 OK 95 95 100 100 2.0-2.1 2.1=100 QB ALA 95 - QD ARG 48 far 0 85 0 - 4.7-7.7 HG LEU 45 - QD ARG 48 far 0 90 0 - 5.1-9.0 QB ALA 43 - QD ARG 48 far 0 78 0 - 6.9-9.0 QG ARG 46 - QD ARG 48 far 0 90 0 - 7.2-9.1 Violated in 0 structures by 0.00 A. Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.99: QD ARG 48 + QG ARG 48 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 100 100 1.9-2.8 2.1=100 Violated in 0 structures by 0.00 A. Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.96: QD PHE 47 + QD ARG 48 OK 96 97 100 99 2.3-4.4 2.2/1982=69, 1987/2.1=56, 1998/1173=44, 5.0/744=43...(10) Violated in 0 structures by 0.00 A. Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.86: QE PHE 47 + QD ARG 48 OK 86 87 100 99 2.0-4.4 2.2/1981=79, ~1987=47, ~1346=45, 1994/2.1=44...(8) HH2 TRP 72 - QD ARG 48 far 14 97 15 - 4.1-6.5 HZ2 TRP 72 - QD ARG 48 far 0 78 0 - 5.4-8.3 Violated in 0 structures by 0.00 A. Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 48 + QD ARG 48 OK 99 99 100 99 3.1-4.5 5.2=99 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 0 assignments used, quality = 0.00: 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 1 assignment used, quality = 1.00: QD PHE 47 + QG ARG 48 OK 100 100 100 100 2.0-4.7 1981/2.1=85, 137/747=66, ~1982=62, 1998/3.4=58...(11) Violated in 0 structures by 0.00 A. Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 2 out of 3 assignments used, quality = 0.92: QE PHE 47 + QG ARG 48 OK 87 87 100 100 2.4-4.9 1982/2.1=91, 2.2/1987=82, ~1981=69, 1994/2.1=57...(10) HH2 TRP 72 + QG ARG 48 OK 41 97 58 74 4.5-7.3 134/2.9=74 HZ2 TRP 72 - QG ARG 48 far 0 78 0 - 5.9-8.7 Violated in 0 structures by 0.00 A. Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 100 100 2.5-4.1 4.3=100 Violated in 0 structures by 0.00 A. Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 1 out of 1 assignment used, quality = 0.99: HE ARG 48 + QG ARG 48 OK 99 99 100 100 2.1-3.3 2.9=100 Violated in 0 structures by 0.00 A. Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 100 100 2.0-2.3 3.2=100 Violated in 0 structures by 0.00 A. Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 100 100 2.7-3.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + QB ARG 48 OK 100 100 100 100 3.5-4.7 ~1981=66, 1982/2.1=62, ~1987=58, ~137=53...(9) HZ2 TRP 72 - QB ARG 48 far 0 100 0 - 7.0-8.7 H TRP 72 - QB ARG 48 far 0 78 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.91: HE22 GLN 91 + HA ARG 48 OK 91 97 100 93 3.3-5.4 1.7/414=93, ~1064=11 Violated in 1 structures by 0.00 A. Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.83: HE21 GLN 91 + HA ARG 48 OK 83 87 100 96 2.5-4.5 414=84, 1.7/1995=69, 1064/3.4=12, 416/5.4=11 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 2 assignments used, quality = 0.99: H PHE 50 + HA ARG 48 OK 99 99 100 100 3.4-3.7 141/3.6=90, 770=90, 773/6.0=48, 774/6.0=47...(7) QD PHE 92 - HA ARG 48 far 0 89 0 - 9.1-9.8 Violated in 0 structures by 0.00 A. Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + HA ARG 48 OK 97 97 100 100 2.7-3.3 322/2.9=79, 1981/1173=74, 1987/3.4=65, 101/5.4=63...(10) Violated in 0 structures by 0.00 A. Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 1 out of 1 assignment used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 100 100 3.3-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 1 out of 1 assignment used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 100 100 2.8-2.9 2.9=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 2 assignments used, quality = 0.00: H LEU 89 + HA ARG 48 far 0 100 0 - 9.2-9.7 H LEU 68 + HA ARG 48 far 0 100 0 - 9.3-10.0 Violated in 20 structures by 3.57 A. Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.89: HA ARG 46 + HB2 CYS 49 OK 89 90 100 98 2.8-4.8 2003/1.8=85, 757/760=75, 771/773=50, 6.3/3185=3 HA GLN 91 - HB2 CYS 49 far 0 65 0 - 9.3-10.2 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 2 assignments used, quality = 0.88: HA ARG 46 + HB3 CYS 49 OK 88 92 100 96 2.5-3.5 2002/1.8=75, 757/761=73, 771/4.7=44 HA GLN 91 - HB3 CYS 49 far 0 68 0 - 9.3-10.0 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 1 assignment used, quality = 0.97: H PHE 50 + HB3 CYS 49 OK 97 97 100 100 3.3-4.1 4.7=100 Violated in 0 structures by 0.00 A. Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB3 CYS 49 OK 96 96 100 100 2.2-2.8 4.1=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 1 assignment used, quality = 0.97: H PHE 50 + HB2 CYS 49 OK 97 97 100 100 3.8-4.4 4.7=100 Violated in 0 structures by 0.00 A. Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: H CYS 49 + HB2 CYS 49 OK 99 99 100 100 2.3-3.6 4.1=100 Violated in 0 structures by 0.00 A. Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 1 out of 6 assignments used, quality = 0.99: QB ALA 95 + HB3 PHE 50 OK 99 99 100 100 3.7-4.1 278/2.5=96, 1714/1.8=62, 1711/2370=58, 267/4.4=55...(13) QG ARG 48 - HB3 PHE 50 far 0 100 0 - 5.8-6.4 QG ARG 46 - HB3 PHE 50 far 0 60 0 - 6.3-8.6 QB ALA 43 - HB3 PHE 50 far 0 98 0 - 8.5-9.3 QG ARG 66 - HB3 PHE 50 far 0 65 0 - 9.2-10.1 HG LEU 45 - HB3 PHE 50 far 0 100 0 - 9.8-12.1 Violated in 0 structures by 0.00 A. Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 5.02 A increased from 4.72 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 68 + HB3 PHE 50 OK 100 100 100 100 4.2-5.1 279/2.5=95, 2498=94, 2013/1.8=89, 778/775=58 Violated in 4 structures by 0.01 A. Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 1 out of 4 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 50 OK 96 96 100 100 3.8-4.6 2.1/2370=99, 2396/2.5=92, ~281=77, ~283=74...(10) QD2 LEU 45 - HB3 PHE 50 far 0 96 0 - 7.9-9.8 QD1 LEU 87 - HB3 PHE 50 far 0 100 0 - 8.1-9.0 QD2 LEU 89 - HB3 PHE 50 far 0 100 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 65 + HB3 PHE 50 OK 100 100 100 100 1.9-3.0 2370=100, 281/2.5=87, 2014/1.8=76, ~283=52...(12) HG2 ARG 44 - HB3 PHE 50 far 0 97 0 - 9.3-11.3 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 5 assignments used, quality = 1.00: QB ALA 95 + HB2 PHE 50 OK 100 100 100 100 5.1-5.5 1722/2.5=100, 1714=97, 2008/1.8=94, 1723/4.4=70...(13) QG ARG 48 - HB2 PHE 50 far 0 100 0 - 6.3-6.9 QB ALA 43 - HB2 PHE 50 far 0 100 0 - 7.5-8.3 HG LEU 45 - HB2 PHE 50 far 0 100 0 - 8.8-11.6 QG ARG 66 - HB2 PHE 50 far 0 78 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + HB2 PHE 50 OK 99 100 100 100 3.0-3.8 279/2.5=88, 2009/1.8=68, 2484=50, 778/772=50...(6) 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 2 assignments used, quality = 1.00: QD2 LEU 65 + HB2 PHE 50 OK 100 100 100 100 2.5-3.2 2370/1.8=89, 281/2.5=88, 2359=67, ~283=53...(13) HG2 ARG 44 - HB2 PHE 50 far 0 97 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.5-2.7 775=99, 772/1.8=86, 779/2370=30, ~81=30...(9) QD PHE 92 - HB3 PHE 50 far 0 85 0 - 6.6-7.2 HE22 GLN 64 - HB3 PHE 50 far 0 63 0 - 9.1-10.2 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 3 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 100 100 3.9-3.9 4.6=100 H ALA 63 - HB3 PHE 50 far 0 99 0 - 9.2-10.2 H GLU 90 - HB3 PHE 50 far 0 65 0 - 9.5-10.2 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 3 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 100 100 2.3-2.4 2.5=100 HD2 HIS 51 - HB3 PHE 50 far 0 89 0 - 8.1-8.3 QE PHE 92 - HB3 PHE 50 far 0 60 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 50 + HB3 PHE 50 OK 99 99 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 1 out of 3 assignments used, quality = 1.00: H PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 772=100, 775/1.8=84, 4.6/781=31, ~81=29...(10) QD PHE 92 - HB2 PHE 50 far 0 85 0 - 7.8-8.3 HE22 GLN 64 - HB2 PHE 50 far 0 63 0 - 8.4-9.5 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 3 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 100 100 2.3-2.5 2.5=100 HD2 HIS 51 - HB2 PHE 50 far 0 89 0 - 9.0-9.1 QE PHE 92 - HB2 PHE 50 far 0 60 0 - 9.4-10.1 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 1 assignment used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 Violated in 0 structures by 0.00 A. Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 1 out of 2 assignments used, quality = 0.97: H HIS 51 + HB2 PHE 50 OK 97 97 100 100 4.1-4.2 4.6=100 H ALA 63 - HB2 PHE 50 far 0 93 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.87: H CYS 49 + HB3 PHE 50 OK 87 87 100 100 4.6-5.2 141/775=85, 2026/1.8=80, 756/3.0=65, 6.7=52...(7) Violated in 0 structures by 0.00 A. Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: H CYS 49 + HB2 PHE 50 OK 96 96 100 100 4.2-4.7 141/772=93, 2025/1.8=81, 756/3.0=72, 6.7=53...(9) 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 4 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 100 100 2.8-2.8 3.0=100 QD PHE 92 - HA PHE 50 far 0 85 0 - 8.4-9.1 HE22 GLN 64 - HA PHE 50 far 0 63 0 - 8.5-9.5 HE22 GLN 107 - HA GLU 99 far 0 86 0 - 9.3-10.3 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 3 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 100 100 2.6-3.0 3.7=100 HD2 HIS 51 - HA PHE 50 far 0 89 0 - 7.3-7.3 QE PHE 92 - HA PHE 50 far 0 60 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: H HIS 51 + HA PHE 50 OK 100 100 100 100 2.2-2.2 796=100, 75/81=41, 781/3.0=35, 784/2038=25...(9) Violated in 0 structures by 0.00 A. Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 1 out of 3 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 103 - HA GLU 99 far 0 98 0 - 4.6-4.9 QE PHE 47 - HA PHE 50 far 0 85 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 5.32 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 90 90 100 100 5.0-5.1 454/3.6=85, 453/3.0=70, 6.7=51, 467/2033=50...(12) H GLY 127 - HA GLU 99 far 2 98 3 - 5.0-19.0 Violated in 0 structures by 0.00 A. Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 1 out of 3 assignments used, quality = 0.60: H ALA 102 + HA GLU 99 OK 60 79 100 76 4.1-4.4 3437/5.3=34, 467/2032=27, 2241/3.4=26, 3533/8.3=14...(6) H GLY 106 - HA GLU 99 far 0 52 0 - 9.3-9.9 H LEU 62 - HA PHE 50 far 0 65 0 - 9.8-10.6 Violated in 1 structures by 0.00 A. Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 100 + HA GLU 99 far 0 71 0 - 5.6-5.8 QG2 ILE 100 + HA GLU 99 far 0 100 0 - 6.0-6.1 HB3 LEU 96 + HA GLU 99 far 0 92 0 - 7.4-7.5 QG1 VAL 88 + HA PHE 50 far 0 85 0 - 8.8-9.7 QD1 LEU 118 + HA GLU 99 far 0 65 0 - 9.3-9.7 Violated in 20 structures by 0.57 A. Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 1 out of 1 assignment used, quality = 0.85: QD2 LEU 65 + HA PHE 50 OK 85 85 100 100 4.2-5.0 281/81=87, 2370/3.0=84, 2014/3.0=76, 779/3.0=64...(7) Violated in 1 structures by 0.00 A. Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 62 + HA PHE 50 far 0 65 0 - 9.5-11.8 Violated in 20 structures by 5.89 A. Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 1 out of 1 assignment used, quality = 0.95: HA PHE 50 + HB3 HIS 51 OK 95 97 100 97 4.0-4.1 796/784=75, 2041/1.8=58, 6.4=37, 81/6.4=36 Violated in 0 structures by 0.00 A. Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 1 out of 1 assignment used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 2 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 CYS 49 - HB2 HIS 51 far 0 100 0 - 7.5-8.6 Violated in 0 structures by 0.00 A. Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 5.48 A increased from 4.62 A): 1 out of 1 assignment used, quality = 0.97: HA PHE 50 + HB2 HIS 51 OK 97 97 100 100 5.3-5.4 2038/1.8=96, 796/782=88, 6.4=61, 81/6.4=53 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 3 assignments used, quality = 0.00: HB2 GLN 64 + HB3 HIS 51 far 0 100 0 - 9.1-9.7 QG GLU 54 + HB3 HIS 51 far 0 93 0 - 9.4-9.8 HG2 PRO 97 + HB3 HIS 51 far 0 99 0 - 9.5-12.0 Violated in 20 structures by 3.90 A. Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 5.13 A increased from 4.56 A): 1 out of 2 assignments used, quality = 1.00: QG GLU 53 + HB3 HIS 51 OK 100 100 100 100 4.9-5.0 2086/1.8=76, 2089/4.0=70, 258/5.3=48, 2084/6.1=44...(9) HB3 GLN 64 - HB3 HIS 51 far 0 98 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 0 out of 1 assignment used, quality = 0.00: HB3 PRO 97 + HB3 HIS 51 far 0 98 0 - 8.4-10.3 Violated in 20 structures by 5.15 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: HG2 GLN 91 + HB3 HIS 51 far 0 92 0 - 7.4-8.9 HG LEU 96 + HB3 HIS 51 far 0 81 0 - 9.9-10.3 Violated in 20 structures by 2.57 A. Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.97: QB ALA 95 + HB3 HIS 51 OK 97 97 100 100 4.1-4.7 1718/3.0=83, 1727/2054=61, 2051/1.8=58, 787/784=51...(12) QG ARG 48 - HB3 HIS 51 far 0 100 0 - 8.1-10.2 QG ARG 46 - HB3 HIS 51 far 0 71 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: HG2 PRO 97 + HB2 HIS 51 far 0 99 0 - 8.0-10.4 QG GLU 54 + HB2 HIS 51 far 0 93 0 - 8.4-8.9 HB2 GLN 64 + HB2 HIS 51 far 0 100 0 - 9.9-10.6 Violated in 20 structures by 3.48 A. Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 5.41 A increased from 4.56 A): 1 out of 1 assignment used, quality = 0.83: QG GLU 53 + HB2 HIS 51 OK 83 83 100 100 5.1-5.3 2086=83, 2043/1.8=67, 2089/4.0=63, 2092/5.3=43...(10) Violated in 0 structures by 0.00 A. Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 0 out of 3 assignments used, quality = 0.00: HB3 PRO 97 + HB2 HIS 51 far 0 98 0 - 6.8-8.6 HG3 GLN 101 + HB2 HIS 51 far 0 65 0 - 8.4-10.2 QB GLU 54 + HB2 HIS 51 far 0 99 0 - 9.8-10.2 Violated in 20 structures by 2.71 A. Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 0 out of 2 assignments used, quality = 0.00: HB3 GLU 53 + HB2 HIS 51 far 0 95 0 - 7.8-8.1 QB ARG 48 + HB2 HIS 51 far 0 100 0 - 8.8-9.6 Violated in 20 structures by 2.46 A. Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 1 out of 3 assignments used, quality = 0.99: QB ALA 95 + HB2 HIS 51 OK 99 99 100 100 3.4-3.9 1718/3.0=91, 792/790=76, 2046/1.8=70, 787/782=60...(12) QG ARG 48 - HB2 HIS 51 far 0 96 0 - 8.3-10.6 HG12 ILE 100 - HB2 HIS 51 far 0 60 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 100 100 3.9-4.0 4.0=100 QD PHE 50 - HB3 HIS 51 far 0 95 0 - 4.9-5.3 QE PHE 92 - HB3 HIS 51 far 0 96 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.61 A increased from 4.34 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + HB3 HIS 51 OK 100 100 100 100 4.3-4.4 4.6=98, 790/1.8=94, 151/3.0=88, 4.6/784=55...(12) 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 1 assignment used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 99 99 100 100 2.6-2.7 4.0=97, 782/1.8=76, 796/2038=45, 4.6/2054=34...(11) Violated in 0 structures by 0.00 A. Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 100 100 2.8-2.9 4.0=100 QD PHE 50 - HB2 HIS 51 far 0 95 0 - 5.2-5.8 QE PHE 92 - HB2 HIS 51 far 0 96 0 - 9.0-10.2 Violated in 0 structures by 0.00 A. Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 1 out of 1 assignment used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 99 99 100 100 3.7-3.8 782=98, 784/1.8=82, 4.6/790=38, 796/2041=32...(10) Violated in 0 structures by 0.00 A. Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.99: H TYR 52 + HB2 HIS 51 OK 99 99 100 100 3.2-3.5 790=95, 151/3.0=81, 2054/1.8=69, 4.6/782=48...(11) Violated in 0 structures by 0.00 A. Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + QB TYR 52 OK 100 100 100 100 2.4-2.7 1713=100, 1727/791=70, 1717/2.5=70, 246/2.1=64...(18) QG ARG 48 - QB TYR 52 far 0 100 0 - 9.1-10.6 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 1 assignment used, quality = 1.00: QD2 LEU 96 + QB TYR 52 OK 100 100 100 100 2.0-3.2 1749=100, 252/2.1=96, 240/3.9=67, 3311/1713=53...(11) Violated in 0 structures by 0.00 A. Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + QB TYR 52 OK 99 99 100 100 2.7-3.9 40/2.1=98, ~241=71, 1.8/3382=67, 1751/1749=64...(13) HA GLU 54 - QB TYR 52 far 0 85 0 - 6.0-6.2 HA2 GLY 94 - QB TYR 52 far 0 73 0 - 6.9-7.2 HD3 PRO 98 - QB TYR 52 far 0 76 0 - 7.5-8.6 HD3 PRO 58 - QB TYR 52 far 0 100 0 - 8.1-8.6 HA ARG 48 - QB TYR 52 far 0 78 0 - 9.0-9.6 HA GLU 113 - QB TYR 52 far 0 93 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 1 out of 6 assignments used, quality = 0.40: QB ALA 117 + HA GLU 114 OK 40 59 100 68 2.8-3.1 1296/577=50, ~1292=19, 1693/6.4=14, 5.6/3882=9 QB ALA 63 - HA GLN 64 far 0 62 0 - 3.8-3.9 HB3 LEU 68 - HA GLN 64 far 0 50 0 - 4.9-7.0 HB2 LEU 96 - HA TYR 52 far 0 99 0 - 7.2-8.3 QB ALA 63 - HA TYR 52 far 0 95 0 - 8.3-9.4 HG3 ARG 70 - HA GLN 64 far 0 67 0 - 8.5-10.8 Violated in 0 structures by 0.00 A. Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QB TYR 52 OK 98 98 100 100 2.1-2.2 2.1=100 Violated in 0 structures by 0.00 A. Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 100 100 3.9-4.0 3.9=100 Violated in 0 structures by 0.00 A. Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.97: QE PHE 50 + QB TYR 52 OK 97 97 100 100 3.5-4.1 72/2.5=92, 60/2.1=90, 262=84, 1723/1713=70...(11) Violated in 0 structures by 0.00 A. Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 100 100 2.2-2.2 3.4=100 Violated in 0 structures by 0.00 A. Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 1 out of 2 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 100 100 3.7-3.8 4.0=100 H GLU 54 - QB TYR 52 far 0 93 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + HA TYR 52 OK 100 100 100 100 4.5-4.8 2.2/41=100, 5.7=60, ~62=46, ~149=46...(12) Violated in 2 structures by 0.00 A. Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.92: QD TYR 52 + HA TYR 52 OK 92 92 100 100 2.2-2.8 3.7=100 QD TYR 52 - HA GLN 64 far 0 59 0 - 9.8-10.6 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 6 assignments used, quality = 1.00: HD2 HIS 51 + HA TYR 52 OK 97 100 100 97 4.3-4.4 69=63, 2089/2084=57, 67/5.4=44, 152/3.0=33...(6) QD PHE 50 + HA TYR 52 OK 96 97 100 100 4.0-4.5 2.2/2071=85, ~262=52, 1722/1717=48, ~2065=42...(10) QE PHE 92 - HA TYR 52 poor 20 93 38 56 4.4-5.4 109/2068=47, 110/978=15 QD PHE 50 - HA GLN 64 far 0 64 0 - 5.7-6.3 QE PHE 92 - HA GLU 114 far 0 59 0 - 6.5-7.1 QE PHE 92 - HA GLN 64 far 0 61 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 50 + HA TYR 52 OK 99 100 100 99 2.7-3.2 72=78, 262/2.5=67, 60/41=56, 797/2073=41...(9) QE PHE 50 - HA GLN 64 far 0 69 0 - 4.6-5.5 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 2 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 100 100 2.8-2.9 3.0=100 H GLN 71 - HA GLN 64 far 0 68 0 - 8.3-9.1 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 2 assignments used, quality = 0.99: H GLU 53 + HA TYR 52 OK 99 100 100 99 2.1-2.2 799=94, 61/41=46, 2093/2084=32, 797/2071=20...(7) H GLU 54 - HA TYR 52 far 0 93 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.96: QB ALA 116 + HA ALA 117 OK 96 96 100 100 3.7-3.9 1624=98, 1294/2.9=79, 856/868=42, 850/845=38...(8) QG2 THR 56 - HA GLU 53 far 3 65 5 - 4.3-4.7 QB ALA 116 - HA GLU 53 far 0 98 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 3 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 100 100 2.3-2.4 2.5=100 HG2 ARG 123 - QG GLU 53 far 0 63 0 - 9.5-11.6 HB ILE 100 - QG GLU 53 far 0 81 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 4.53 A increased from 3.62 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 55 + QG GLU 53 OK 99 99 100 100 4.3-4.5 1709/2.5=83, 1707/814=63, 5.5/2078=41, ~810=38...(13) 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 3 assignments used, quality = 0.98: QG2 THR 56 + QG GLU 53 OK 98 99 100 100 2.2-2.6 2081/2.5=60, 1766=56, 2082/2.5=53, 818/814=46...(16) HG3 GLN 91 - QG GLU 53 far 0 96 0 - 8.4-10.6 HB3 LEU 62 - QG GLU 53 far 0 76 0 - 8.7-10.9 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 3 assignments used, quality = 0.00: QG2 ILE 100 + QG GLU 53 far 0 87 0 - 8.7-9.3 QG1 VAL 88 + QG GLU 53 far 0 97 0 - 9.1-9.9 HB3 LEU 96 + QG GLU 53 far 0 100 0 - 9.5-10.0 Violated in 20 structures by 2.88 A. Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 1 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 100 100 2.3-2.4 2.5=100 HG3 MET 83 - HG2 ARG 78 far 0 76 0 - 4.9-6.5 HB2 GLU 60 - HB3 GLU 53 far 0 57 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.93: QG2 THR 56 + HB3 GLU 53 OK 93 93 100 100 2.5-3.3 2078/2.5=70, 2082/1.8=68, 2.1/2101=60, 818/816=42...(12) Violated in 0 structures by 0.00 A. Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.48 A increased from 4.22 A): 1 out of 3 assignments used, quality = 0.93: QG2 THR 56 + HB2 GLU 53 OK 93 93 100 100 4.0-4.5 2081/1.8=85, 2078/2.5=78, ~2101=52, 818/2096=49...(13) HB3 LEU 62 - QB ARG 70 far 0 72 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 1 out of 4 assignments used, quality = 0.72: HG3 ARG 70 + QB ARG 70 OK 72 72 100 100 2.1-2.2 2.5=100 QB ALA 63 - QB ARG 70 far 0 86 0 - 7.7-8.4 HB3 ARG 78 - QB ARG 70 far 0 72 0 - 8.3-10.0 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 3 assignments used, quality = 0.99: HA TYR 52 + QG GLU 53 OK 99 100 100 99 3.2-3.3 2073/2093=71, 41/2088=50, 5.4/96=41, 6.2=31...(11) HD2 PRO 58 - QG GLU 53 far 0 98 0 - 7.7-8.0 HA GLN 64 - QG GLU 53 far 0 83 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.50 A increased from 5.18 A): 1 out of 3 assignments used, quality = 1.00: HA GLU 54 + QG GLU 53 OK 100 100 100 100 5.4-5.6 6.1=72, 5.4/96=70, 2186/814=65, 4.8/2077=64...(18) HD2 PRO 97 - QG GLU 53 far 0 99 0 - 6.6-7.6 HD3 PRO 58 - QG GLU 53 far 0 97 0 - 8.2-8.5 Violated in 10 structures by 0.03 A. Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.34 A increased from 5.03 A): 1 out of 1 assignment used, quality = 1.00: HB2 HIS 51 + QG GLU 53 OK 100 100 100 100 5.1-5.3 1.8/2043=86, 2048=79, 4.0/2089=75, 5.3/258=55...(10) Violated in 0 structures by 0.00 A. Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.50 A increased from 5.20 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + QG GLU 53 OK 99 99 100 100 5.3-5.6 2.2/2088=89, 236/2078=70, 2068/2084=68, 2183/2085=62...(13) Violated in 11 structures by 0.02 A. Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.86 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.99: QD TYR 52 + QG GLU 53 OK 99 99 100 100 4.1-4.7 61/2093=80, 41/2084=77, 2.2/2087=61, 248/2078=57...(16) Violated in 0 structures by 0.00 A. Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 1 out of 3 assignments used, quality = 0.96: HD2 HIS 51 + QG GLU 53 OK 96 100 100 96 3.8-4.0 67/96=60, 4.2/258=45, 4.0/2043=39, 4.0/2086=37...(8) QD PHE 50 - QG GLU 53 far 0 93 0 - 5.1-5.6 QE PHE 92 - QG GLU 53 far 0 97 0 - 6.5-7.1 Violated in 0 structures by 0.00 A. Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.72: QE PHE 50 + QG GLU 53 OK 72 76 100 95 4.0-4.6 797/2093=52, 72/2084=44, 262/6.0=37, 266/1607=29...(8) Violated in 0 structures by 0.00 A. Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 2 out of 3 assignments used, quality = 0.96: H THR 56 + QG GLU 53 OK 94 95 100 100 3.6-4.2 814=91, 2096/2.5=52, 2094/2.5=51, 4.0/2078=50...(9) H HIS 51 + QG GLU 53 OK 35 100 38 92 4.3-4.8 784/2043=37, 782/2086=35, 320/2089=32, 5.9/2084=29...(9) H ALA 63 - QG GLU 53 far 0 100 0 - 8.0-9.0 Violated in 0 structures by 0.00 A. Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: HE1 HIS 51 + QG GLU 53 OK 100 100 100 100 2.8-3.1 258=90, 259/2.5=84, 260/2.5=79, 64/3.3=62...(8) H GLN 64 - QG GLU 53 far 0 68 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.99: H GLU 53 + QG GLU 53 OK 99 100 100 99 1.9-2.0 801=62, 3.0/96=57, 803/2.5=51, 2097/2.5=41...(16) H GLU 54 - QG GLU 53 far 0 97 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 1 out of 2 assignments used, quality = 0.85: H THR 56 + HB3 GLU 53 OK 85 85 100 100 2.6-2.9 816=85, 2096/1.8=73, 814/2.5=71, 4.0/2081=65...(9) H HIS 51 - HB3 GLU 53 far 0 97 0 - 7.5-8.0 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 2 assignments used, quality = 0.99: H GLU 53 + HB3 GLU 53 OK 99 99 100 99 3.3-3.5 3.9=81, 2093/2.5=65, 2097/1.8=54, 4.5/1343=28...(11) H GLU 54 + HB3 GLU 53 OK 44 89 53 94 3.6-4.0 718/3.0=52, 4.7=47, 4.5/803=33, 4.7/810=20...(11) 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 3 assignments used, quality = 0.99: H THR 56 + HB2 GLU 53 OK 99 99 100 100 4.3-4.6 815=91, 814/2.5=82, 816/1.8=79, 1707/1709=74...(8) H HIS 51 - HB2 GLU 53 far 0 100 0 - 6.6-7.2 H ALA 63 - QB ARG 70 far 0 86 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.74 A increased from 3.52 A): 2 out of 3 assignments used, quality = 0.99: H GLU 53 + HB2 GLU 53 OK 99 99 100 100 3.6-3.7 3.9=90, 803/1.8=71, 2093/2.5=69, ~96=29...(9) H GLU 54 + HB2 GLU 53 OK 27 89 33 95 3.7-4.1 718/3.0=56, 4.7=52, 1343/1.8=35, 5.7/1709=25...(10) H ARG 44 - QB ARG 70 far 0 46 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 1 out of 2 assignments used, quality = 0.53: H GLN 71 + QB ARG 70 OK 53 53 100 99 2.3-3.3 4.0=82, 222/3.3=39, 285/2.5=33, 273/3.3=29...(16) H ARG 74 - QB ARG 70 far 2 74 3 - 3.8-5.3 Violated in 0 structures by 0.00 A. Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 100 100 2.9-2.9 3.0=100 H GLU 54 + HA GLU 53 OK 86 89 100 97 2.1-2.2 718=87, 4.4/96=35, 1343/3.0=23, 3.0/2182=17...(9) Violated in 0 structures by 0.00 A. Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.96: HB3 GLU 53 + HB THR 56 OK 96 97 100 100 3.1-4.0 2081/2.1=80, ~2082=55, ~2582=53, ~2078=53...(9) Violated in 0 structures by 0.00 A. Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 0 out of 4 assignments used, quality = 0.00: HB3 GLU 60 + HB THR 56 far 0 98 0 - 4.4-5.5 HB2 GLU 53 + HB THR 56 far 0 78 0 - 4.6-5.7 QB GLU 54 + HB THR 56 far 0 78 0 - 6.8-7.3 QB ARG 123 + HB THR 56 far 0 78 0 - 9.4-11.5 Violated in 20 structures by 0.56 A. Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.26 A increased from 4.01 A): 2 out of 3 assignments used, quality = 1.00: QG GLU 53 + HB THR 56 OK 99 100 100 100 2.9-4.2 2078/2.1=79, 2.5/2101=61, 814/4.0=49, ~2081=44...(9) HB2 GLU 60 + HB THR 56 OK 68 78 88 100 4.2-4.7 2236/2.1=63, ~1767=61, 3.0/2105=60, ~2233=56...(13) HB3 GLN 64 - HB THR 56 far 0 99 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 5.27 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HG2 GLU 60 + HB THR 56 OK 100 100 100 100 4.8-5.2 2231/2.1=98, ~1765=81, ~2229=79, ~1767=65...(12) HB2 PRO 58 - HB THR 56 far 0 92 0 - 10.0-10.3 Violated in 4 structures by 0.00 A. Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 1 out of 2 assignments used, quality = 0.94: HG3 GLU 60 + HB THR 56 OK 94 95 100 100 3.2-3.6 1765/2.1=83, ~2231=58, ~1767=45, ~2233=42...(12) HB2 PRO 58 - HB THR 56 far 0 68 0 - 10.0-10.3 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 1 assignment used, quality = 1.00: QB ALA 55 + HA THR 56 OK 100 100 100 100 3.9-4.0 4.6=81, 1707/3.0=76, 826/3.6=51, 5.5/704=41...(9) Violated in 0 structures by 0.00 A. Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.84 A increased from 4.55 A): 1 out of 2 assignments used, quality = 0.78: HB2 GLU 60 + HA THR 56 OK 78 78 100 100 4.4-4.8 1.8/2109=75, 3.0/2108=63, 2236/3.2=62, ~1767=58...(12) QG GLU 53 - HA THR 56 far 0 100 0 - 5.2-6.1 Violated in 0 structures by 0.00 A. Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 60 + HA THR 56 OK 100 100 100 100 3.7-4.7 2229/3.2=83, 3.0/2107=70, 3.0/2109=67, 2105/112=61...(14) Violated in 0 structures by 0.00 A. Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.95: HB3 GLU 60 + HA THR 56 OK 95 95 100 100 4.1-5.1 1767/704=88, 1.8/2107=85, 3.0/2108=67, ~2465=59...(13) QB GLU 54 - HA THR 56 far 0 68 0 - 6.6-6.7 HB2 GLU 53 - HA THR 56 far 0 87 0 - 6.7-7.2 QB ARG 123 - HA THR 56 far 0 87 0 - 8.4-10.6 Violated in 1 structures by 0.00 A. Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 1 assignment used, quality = 0.00: HG2 ARG 123 + HA THR 56 far 0 89 0 - 8.8-11.5 Violated in 20 structures by 5.41 A. Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 54 + HA THR 56 far 0 97 0 - 6.0-6.1 HD3 PRO 58 + HA THR 56 far 0 68 0 - 6.9-7.0 Violated in 20 structures by 0.85 A. Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 61 + QB ALA 55 far 0 100 0 - 6.0-7.3 HB2 ARG 124 + QB ALA 55 far 0 100 0 - 8.7-13.3 Violated in 20 structures by 3.31 A. Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 5.20 A increased from 4.63 A): 1 out of 5 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 100 100 100 100 4.9-4.9 4.8=100 HD3 PRO 58 - QB ALA 55 far 0 90 0 - 8.1-8.2 HD2 PRO 97 - QB ALA 55 far 0 95 0 - 8.4-9.3 HD2 PRO 126 - QB ALA 55 far 0 98 0 - 8.6-17.3 QA GLY 128 - QB ALA 55 far 0 99 0 - 8.7-19.4 Violated in 0 structures by 0.00 A. Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 5.35 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.85: QG2 THR 56 + HA ALA 55 OK 85 85 100 100 5.0-5.3 812/3.0=84, 818/3.6=81, 5.8=80, 4.2/2124=65...(13) Violated in 0 structures by 0.00 A. Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 1 out of 2 assignments used, quality = 0.99: QB GLU 54 + HA ALA 55 OK 99 100 100 99 3.9-4.1 4.8=87, 808/3.0=79, 2.5/2117=60, 822/2124=33 HB3 GLU 60 - HA ALA 55 far 0 97 0 - 8.0-9.3 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 3 assignments used, quality = 0.00: HB3 GLU 125 + HA ALA 55 far 0 95 0 - 6.6-16.5 QB ALA 61 + HA ALA 55 far 0 60 0 - 7.4-9.0 HB2 ARG 124 + HA ALA 55 far 0 71 0 - 8.8-13.8 Violated in 20 structures by 3.01 A. Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 5.04 A increased from 4.74 A): 1 out of 4 assignments used, quality = 1.00: HA GLU 54 + HA ALA 55 OK 100 100 100 100 4.8-4.9 5.3=84, 2.5/2115=81, 813/3.6=63, ~808=53...(10) HD3 PRO 58 - HA ALA 55 far 0 90 0 - 7.9-8.4 HD2 PRO 126 - HA ALA 55 far 0 98 0 - 8.2-18.7 QA GLY 128 - HA ALA 55 far 0 99 0 - 9.5-21.4 Violated in 0 structures by 0.00 A. Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.35 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.63: H GLY 57 + HB THR 56 OK 63 63 100 100 3.9-4.1 4.3=100 HE21 GLN 64 - HB THR 56 far 0 99 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.87: H THR 56 + HB THR 56 OK 87 87 100 100 2.5-2.8 4.0=81, 3.0/112=79, 1773/2.1=65, ~704=35...(8) H ALA 63 - HB THR 56 far 0 99 0 - 8.6-9.6 H HIS 51 - HB THR 56 far 0 98 0 - 8.6-9.8 Violated in 0 structures by 0.00 A. Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 5.50 A increased from 4.82 A): 1 out of 2 assignments used, quality = 0.72: H GLU 53 + HB THR 56 OK 72 83 98 89 4.6-5.6 3.9/2101=74, 4.5/2103=42, 159/4.3=19, 1775/2.1=10 H GLN 59 - HB THR 56 far 0 78 0 - 8.4-8.8 Violated in 12 structures by 0.04 A. Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.81: H GLY 57 + HA THR 56 OK 81 81 100 100 3.4-3.4 3.6=100 HE21 GLN 64 - HA THR 56 far 0 92 0 - 6.4-7.5 Violated in 0 structures by 0.00 A. Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 1 out of 2 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 100 100 2.9-2.9 3.0=100 H ALA 63 - HA THR 56 far 0 99 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.79: H GLY 57 + HA ALA 55 OK 79 81 100 98 4.2-4.4 826/2.1=65, 4.2/2114=47, 821/2117=43, 822/4.8=40...(9) Violated in 0 structures by 0.00 A. Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 1 out of 1 assignment used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 100 100 3.5-3.5 3.6=100 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 1 assignment used, quality = 0.99: H ALA 55 + HA ALA 55 OK 99 99 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 100 100 100 100 2.4-2.4 2.9=100 HE21 GLN 59 - HA2 GLY 57 far 0 100 0 - 6.3-6.7 H LEU 122 - HA2 GLY 57 far 0 60 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 1 out of 4 assignments used, quality = 0.99: H GLY 57 + HA3 GLY 57 OK 99 99 100 100 2.9-2.9 2.9=100 HE21 GLN 59 - HA3 GLY 57 far 0 100 0 - 5.8-6.3 HE21 GLN 64 - HA3 GLY 57 far 0 60 0 - 7.6-8.6 H LEU 122 - HA3 GLY 57 far 0 78 0 - 9.7-11.3 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 4 assignments used, quality = 0.60: H GLN 59 + HA3 GLY 57 OK 60 60 100 99 3.6-3.9 2130/1.8=90, 831=53, 5.6/2147=49, 834/3.7=45...(7) H GLU 53 - HA3 GLY 57 far 0 95 0 - 6.8-7.1 H GLU 54 - HA3 GLY 57 far 0 73 0 - 7.1-7.3 H GLY 127 - HA3 GLY 57 far 0 60 0 - 8.8-20.8 Violated in 0 structures by 0.00 A. Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 1 out of 4 assignments used, quality = 0.58: H GLN 59 + HA2 GLY 57 OK 58 60 100 97 4.3-4.6 2129/1.8=68, 170=50, 832/3.7=40, 834/3.7=39...(7) H GLU 54 - HA2 GLY 57 far 0 73 0 - 5.7-5.9 H GLU 53 - HA2 GLY 57 far 0 95 0 - 6.2-6.5 H GLY 127 - HA2 GLY 57 far 0 60 0 - 8.6-19.6 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 2 assignments used, quality = 0.99: QG2 VAL 119 + HB2 PRO 58 OK 99 99 100 100 2.6-3.7 2140/1.8=77, 1760/3.0=60, 2156/3.0=55, 2.1/2133=52...(16) HG LEU 65 - HB2 PRO 58 far 0 100 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HB2 PRO 58 OK 100 100 100 100 1.8-2.1 1620/1.8=92, 2.1/2136=69, 1625/2.3=60, 176/168=54...(20) Violated in 0 structures by 0.00 A. Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HB2 PRO 58 OK 100 100 100 100 4.0-4.7 2.1/2131=92, 2139/1.8=86, 174/168=81, 163/156=72...(17) QG2 VAL 88 - HB2 PRO 58 far 0 85 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HA GLU 113 - HB2 PRO 58 far 0 87 0 - 5.7-6.2 HA GLU 54 - HB2 PRO 58 far 0 92 0 - 6.8-7.2 QA GLY 128 - HB2 PRO 58 far 0 78 0 - 7.4-21.9 HD2 PRO 97 - HB2 PRO 58 far 0 100 0 - 9.3-10.0 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 4 assignments used, quality = 0.97: HD2 PRO 58 + HB2 PRO 58 OK 97 97 100 100 3.9-3.9 3.0=100 HA TYR 52 - HB2 PRO 58 far 0 100 0 - 7.8-8.1 HA GLU 114 - HB2 PRO 58 far 0 93 0 - 7.8-8.1 HA ALA 63 - HB2 PRO 58 far 0 100 0 - 8.8-10.0 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 3 assignments used, quality = 1.00: HA ALA 116 + HB2 PRO 58 OK 100 100 100 100 2.0-2.4 2.1/2132=76, 117/168=65, ~1620=63, ~2138=60...(16) HA ALA 115 - HB2 PRO 58 far 0 96 0 - 6.8-7.1 HA LEU 89 - HB2 PRO 58 far 0 97 0 - 9.3-9.7 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 0 assignments used, quality = 0.00: Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 116 + HB3 PRO 58 OK 99 99 100 100 3.2-3.5 1620=99, 2132/1.8=59, 1625/2.3=45, 176/170=41...(20) QG2 THR 56 - HB3 PRO 58 far 0 60 0 - 6.1-6.3 Violated in 0 structures by 0.00 A. Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.98: QG1 VAL 119 + HB3 PRO 58 OK 98 98 100 100 3.3-4.0 2.1/2140=81, 174/170=62, 2133/1.8=60, 163/159=56...(17) Violated in 0 structures by 0.00 A. Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 119 + HB3 PRO 58 OK 99 99 100 100 1.8-2.4 2131/1.8=74, 2.1/2139=64, 1760/3.0=59, 2156/3.0=53...(16) HG LEU 65 - HB3 PRO 58 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 54 - HB3 PRO 58 far 0 92 0 - 5.3-5.9 HA GLU 113 - HB3 PRO 58 far 0 87 0 - 7.2-7.8 QA GLY 128 - HB3 PRO 58 far 0 78 0 - 7.7-20.8 HD2 PRO 97 - HB3 PRO 58 far 0 100 0 - 7.8-8.4 HA VAL 104 - HB3 PRO 58 far 0 85 0 - 9.7-10.7 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 3 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 100 100 3.0-3.0 3.0=100 HA TYR 52 - HB3 PRO 58 far 0 100 0 - 6.9-7.4 HA GLU 114 - HB3 PRO 58 far 0 98 0 - 9.0-9.2 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 5 assignments used, quality = 0.99: HB3 PRO 58 + HD2 PRO 58 OK 99 99 100 100 3.0-3.0 3.0=100 QB GLN 59 - HD2 PRO 58 far 0 63 0 - 5.4-5.9 HB2 GLU 125 - HD2 PRO 58 far 0 76 0 - 8.3-14.8 HG3 PRO 97 - HD2 PRO 58 far 0 87 0 - 9.0-10.2 QG PRO 126 - HD2 PRO 58 far 0 93 0 - 9.8-15.8 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 2 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 100 100 3.9-3.9 3.0=100 HG2 GLU 60 - HD2 PRO 58 far 0 99 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD2 PRO 58 OK 99 99 100 100 2.3-3.5 1760=98, 2156/1.8=81, 2140/3.0=73, 2131/3.0=72...(11) Violated in 0 structures by 0.00 A. Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 1 out of 5 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 54 - HD2 PRO 58 far 0 92 0 - 3.8-4.2 QA GLY 128 - HD2 PRO 58 far 0 78 0 - 6.3-20.1 HD2 PRO 97 - HD2 PRO 58 far 0 100 0 - 8.7-9.3 HA GLU 113 - HD2 PRO 58 far 0 87 0 - 9.5-10.0 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 5 assignments used, quality = 0.89: HA3 GLY 57 + HD2 PRO 58 OK 89 90 100 99 3.3-3.5 3.7=98, 831/832=38 HA ALA 117 - HD2 PRO 58 far 0 89 0 - 6.6-7.2 HA THR 56 - HD2 PRO 58 far 0 60 0 - 7.3-7.4 HA GLU 53 - HD2 PRO 58 far 0 98 0 - 7.9-8.1 HA GLU 60 - HD2 PRO 58 far 0 100 0 - 8.1-8.4 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: HA2 GLY 57 + HD2 PRO 58 OK 99 99 100 100 2.3-2.4 3.7=100 HA PRO 126 - HD2 PRO 58 far 0 99 0 - 8.3-16.5 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 GLU 125 - HD2 PRO 58 far 0 87 0 - 9.7-14.4 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 2 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 58 far 0 100 0 - 8.7-9.0 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: HA2 GLY 57 + HD3 PRO 58 OK 99 99 100 100 2.4-2.6 3.7=100 HA PRO 126 - HD3 PRO 58 far 0 99 0 - 8.4-17.6 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 1 assignment used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.1-4.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 4.01 A increased from 3.56 A): 2 out of 3 assignments used, quality = 0.97: HB3 PRO 58 + HD3 PRO 58 OK 96 96 100 100 3.9-3.9 3.0=100 QB GLN 59 + HD3 PRO 58 OK 34 76 45 98 4.0-4.5 3.3/834=54, 4.0/859=35, ~832=35, 4.0/2162=31...(10) HB2 GLU 125 - HD3 PRO 58 far 0 63 0 - 8.5-15.8 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 3 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HB VAL 119 - HD3 PRO 58 far 0 99 0 - 5.4-6.6 QG GLU 54 - HD3 PRO 58 far 0 100 0 - 6.1-7.6 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 2 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 100 100 4.0-4.0 3.0=100 HG2 GLU 60 - HD3 PRO 58 far 0 99 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.44 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.99: QG2 VAL 119 + HD3 PRO 58 OK 99 99 100 100 3.6-4.5 1760/1.8=85, 2140/3.0=70, 2131/3.0=69, 1758=58...(11) Violated in 2 structures by 0.00 A. Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.7-2.7 2.3=100 HD2 PRO 40 + HG2 PRO 40 OK 58 58 100 100 2.3-3.0 2.3=100 QA GLY 128 - HG2 PRO 58 far 0 78 0 - 5.6-19.9 HA GLU 54 - HG2 PRO 58 far 0 92 0 - 5.8-6.4 HA GLU 113 - HG2 PRO 58 far 0 87 0 - 7.7-8.3 HD2 PRO 97 - HG2 PRO 58 far 0 100 0 - 9.5-10.2 Violated in 0 structures by 0.00 A. Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 114 - HG2 PRO 58 far 0 98 0 - 8.8-9.1 HA TYR 52 - HG2 PRO 58 far 0 100 0 - 8.9-9.3 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 1 assignment used, quality = 0.99: HA PRO 58 + HG2 PRO 58 OK 99 99 100 100 4.0-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 58 OK 96 96 100 100 4.1-4.5 48/1.8=96, 232/3.0=90, 46/3.6=84, 230/3.0=79...(9) Violated in 0 structures by 0.00 A. Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 0 out of 1 assignment used, quality = 0.00: QD TYR 52 + HD3 PRO 58 far 0 90 0 - 6.1-6.6 Violated in 20 structures by 1.66 A. Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.50 A increased from 5.10 A): 1 out of 2 assignments used, quality = 0.80: HE22 GLN 59 + HD3 PRO 58 OK 80 81 100 100 4.2-5.5 164/834=68, ~846=67, 1.7/843=64, 6.8/859=39...(10) QD PHE 92 - HD3 PRO 58 far 0 89 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 59 + HD3 PRO 58 OK 98 99 100 100 3.7-4.3 846/1.8=70, 1.7/2162=69, 843=65, 165/834=64...(10) H GLY 57 + HD3 PRO 58 OK 97 97 100 100 4.6-4.8 4.8=100 H LEU 122 - HD3 PRO 58 far 0 85 0 - 7.8-9.0 HE21 GLN 64 - HD3 PRO 58 far 0 68 0 - 9.4-10.3 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 3 assignments used, quality = 0.89: H GLN 59 + HD3 PRO 58 OK 89 89 100 100 2.7-2.8 834=89, 832/1.8=84, 836/2.3=82, 2166/2.3=76...(13) H GLY 127 - HD3 PRO 58 far 0 89 0 - 7.7-19.5 H ALA 116 - HD3 PRO 58 far 0 100 0 - 8.2-8.5 Violated in 0 structures by 0.00 A. Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 59 + HG3 PRO 58 OK 99 100 100 99 2.3-3.3 ~843=65, 164/2166=54, ~846=52, 2169/2.3=44...(8) HZ PHE 92 + HG3 PRO 58 OK 87 87 100 100 4.4-4.7 2174/2.3=89, 168/2.3=84, ~159=64, ~156=61...(9) QD PHE 92 - HG3 PRO 58 far 0 99 0 - 6.8-7.3 H LEU 96 - HG2 PRO 98 far 0 41 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 1 out of 5 assignments used, quality = 1.00: H GLN 59 + HG3 PRO 58 OK 100 100 100 100 1.9-2.2 836/1.8=87, 832/2.3=76, 834/2.3=75, 5.0=61...(11) H ALA 116 - HG3 PRO 58 far 0 97 0 - 6.0-6.3 H GLN 101 - HG2 PRO 98 far 0 68 0 - 6.3-6.5 H GLY 127 - HG2 PRO 98 far 0 67 0 - 7.4-20.9 H GLY 127 - HG3 PRO 58 far 0 100 0 - 8.7-20.2 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 2 assignments used, quality = 0.00: H GLU 53 + HG3 PRO 58 far 0 89 0 - 8.8-9.0 H GLU 54 + HG3 PRO 58 far 0 99 0 - 9.1-9.5 Violated in 20 structures by 3.50 A. Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + HB2 PRO 58 OK 97 97 100 100 3.9-4.3 232/1.8=97, 46/2.3=97, 48/3.0=92, 230=92...(14) Violated in 0 structures by 0.00 A. Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 2 out of 3 assignments used, quality = 1.00: HE22 GLN 59 + HB2 PRO 58 OK 96 98 100 98 3.3-4.0 856/2132=52, ~843=41, 164/4.1=37, 867/4.9=37...(11) HZ PHE 92 + HB2 PRO 58 OK 95 95 100 100 2.2-2.6 168=94, 170/1.8=86, 2.2/156=73, 116/2.3=64...(17) QD PHE 92 - HB2 PRO 58 far 0 95 0 - 4.9-5.3 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 1 assignment used, quality = 0.97: QE PHE 92 + HB2 PRO 58 OK 97 97 100 100 2.8-3.4 156=96, 2.2/168=96, 159/1.8=92, 110/2.3=79...(20) 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 1 assignment used, quality = 1.00: H VAL 119 + HB2 PRO 58 OK 100 100 100 100 5.0-5.6 3979/2131=79, 1312/2133=78, 582/156=65, 627/168=48...(8) Violated in 8 structures by 0.03 A. Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 2 out of 2 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 100 100 2.9-3.2 4.1=100 H ALA 116 + HB2 PRO 58 OK 93 93 100 100 4.4-4.7 2.9/2132=79, 3.0/2136=76, ~1620=64, ~2138=62...(12) Violated in 0 structures by 0.00 A. Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HB3 PRO 58 OK 92 92 100 100 2.5-3.2 46/2.3=92, 230/1.8=91, 48/3.0=89, 2179/2.3=77...(16) Violated in 0 structures by 0.00 A. Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.87: HZ PHE 92 + HB3 PRO 58 OK 87 87 100 100 2.0-2.3 170=80, 168/1.8=78, 2.2/159=70, 116/2.3=57...(19) HE22 GLN 59 - HB3 PRO 58 far 0 100 0 - 4.8-5.5 QD PHE 92 - HB3 PRO 58 far 0 99 0 - 5.0-5.4 H LEU 96 - HB3 PRO 58 far 0 71 0 - 8.8-9.5 Violated in 0 structures by 0.00 A. Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 1 out of 1 assignment used, quality = 0.99: QE PHE 92 + HB3 PRO 58 OK 99 99 100 100 2.9-3.3 156/1.8=95, 2.2/2174=91, 159=91, 110/2.3=85...(19) Violated in 0 structures by 0.00 A. Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 1 out of 3 assignments used, quality = 0.96: H GLN 59 + HB3 PRO 58 OK 96 96 100 100 3.9-4.0 4.1=100 H ALA 116 - HB3 PRO 58 far 0 100 0 - 5.4-5.7 H GLN 101 - HB3 PRO 58 far 0 100 0 - 9.5-10.3 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 4 assignments used, quality = 0.00: H ARG 44 + HG2 PRO 40 far 0 100 0 - 6.0-6.4 H GLU 54 + HG2 PRO 58 far 0 96 0 - 8.2-8.8 H GLU 53 + HG2 PRO 58 far 0 79 0 - 8.6-8.9 H ALA 55 + HG2 PRO 58 far 0 64 0 - 9.2-9.6 Violated in 20 structures by 1.35 A. Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 1 out of 3 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 98 98 100 100 3.5-3.7 2166/1.8=77, 832/2.3=75, 834/2.3=75, 5.0=62...(13) H ALA 116 - HG2 PRO 58 far 0 97 0 - 6.0-6.4 H GLY 127 - HG2 PRO 58 far 0 98 0 - 8.2-18.9 Violated in 0 structures by 0.00 A. Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HG2 PRO 58 OK 96 96 100 100 4.1-4.6 232/2.3=97, 48/2.3=97, 230/2.3=92, 46/3.8=86...(11) Violated in 0 structures by 0.00 A. Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + HD2 PRO 58 OK 92 92 100 100 2.9-3.3 232/3.0=89, 2160/1.8=87, 48=84, 46/3.6=84...(10) 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 3 assignments used, quality = 0.78: H GLN 59 + HD2 PRO 58 OK 78 78 100 100 3.8-3.9 832=78, 2164/1.8=72, 836/2.3=69, 2166/2.3=61...(12) H ALA 116 - HD2 PRO 58 far 0 99 0 - 8.0-8.3 H GLY 127 - HD2 PRO 58 far 0 78 0 - 8.1-18.8 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 4 assignments used, quality = 0.95: HA GLU 53 + HA GLU 54 OK 86 87 100 100 4.4-4.5 721/3.0=82, 5.4=62, 3.3/2085=46, ~1343=35...(11) HA ALA 55 + HA GLU 54 OK 62 63 100 99 4.8-4.9 5.3=62, 3.6/813=53, ~808=44, 2115/2.5=44...(9) HA THR 56 - HA GLU 54 far 0 100 0 - 6.0-6.1 HA GLU 60 - HA GLU 54 far 0 63 0 - 9.3-9.7 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 1 assignment used, quality = 0.99: QE TYR 52 + HA GLU 54 OK 99 100 100 99 3.2-3.5 231/3.3=60, 49=50, 2.2/2184=42, 2193/2.5=39...(14) Violated in 0 structures by 0.00 A. Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.90 A increased from 4.61 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + HA GLU 54 OK 100 100 100 100 4.5-4.7 2.2/2183=95, 2191/101=64, ~231=54, ~2190=48...(14) 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 3 assignments used, quality = 1.00: H GLY 57 + HA GLU 54 OK 100 100 100 100 2.7-2.9 821=100, 822/2.5=78, 825/3.3=61, 400/2183=56...(11) H LEU 122 - HA GLU 54 far 0 63 0 - 8.5-10.4 HE21 GLN 59 - HA GLU 54 far 0 100 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 1 out of 1 assignment used, quality = 0.99: H THR 56 + HA GLU 54 OK 99 99 100 100 3.7-4.0 813=99, 154/3.6=75, 817/4.8=63, 4.6/821=61...(10) 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 3 assignments used, quality = 0.99: H GLU 54 + HA GLU 54 OK 98 98 100 100 2.7-2.8 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 100 100 3.4-3.5 3.6=100 H GLU 53 - HA GLU 54 far 0 83 0 - 4.7-4.9 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 9 assignments used, quality = 1.00: HA GLU 54 + QG GLU 54 OK 100 100 100 100 2.5-3.3 101=100, 3.0/2192=42, 2183/231=36, 2184/2191=18...(11) HD2 PRO 97 - QG GLU 54 far 0 95 0 - 4.1-4.9 HD3 PRO 112 - HG3 GLU 114 far 0 69 0 - 5.9-7.2 HD3 PRO 58 - QG GLU 54 far 0 90 0 - 6.1-7.6 HA3 GLY 110 - HG3 GLU 114 far 0 94 0 - 6.2-7.0 HD2 PRO 126 - QG GLU 54 far 0 98 0 - 7.7-14.0 HD3 PRO 98 - QG GLU 54 far 0 100 0 - 8.5-9.3 QA GLY 128 - QG GLU 54 far 0 99 0 - 8.6-16.7 HA GLU 81 - HG3 GLU 114 far 0 99 0 - 9.6-11.5 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 8 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 far 0 98 0 - 3.2-4.0 HB3 PRO 97 - QG GLU 54 far 0 96 0 - 5.3-6.1 QB GLU 99 - QG GLU 54 far 0 76 0 - 5.8-7.2 HB2 ARG 103 - QG GLU 54 far 0 65 0 - 8.3-10.2 HB2 GLU 81 - HG3 GLU 114 far 0 97 0 - 8.4-10.0 HB3 GLU 60 - QG GLU 54 far 0 87 0 - 8.6-10.0 HG LEU 93 - HG3 GLU 114 far 0 66 0 - 8.6-11.7 Violated in 0 structures by 0.00 A. Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QG GLU 54 OK 100 100 100 100 1.9-3.7 231=93, 2183/101=59, 2.2/2191=59, 2193/2.1=44...(13) Violated in 0 structures by 0.00 A. Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.90: QD TYR 52 + QG GLU 54 OK 90 90 100 100 3.4-4.5 2.2/231=88, 243=48, 2184/101=46, ~2193=41...(12) Violated in 1 structures by 0.01 A. Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 1 out of 3 assignments used, quality = 0.93: H GLU 54 + QG GLU 54 OK 93 96 100 97 1.8-2.0 1344=82, 3.0/101=66, 6.4/2191=18, 721/6.6=17...(8) H ALA 55 - QG GLU 54 far 4 71 5 - 2.4-4.2 H GLU 53 - QG GLU 54 far 0 76 0 - 5.0-5.3 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 1 assignment used, quality = 0.99: QE TYR 52 + QB GLU 54 OK 99 99 100 100 3.2-4.4 231/2.1=99, 2183/2.5=92, ~2191=61, ~2184=50...(11) 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 3 assignments used, quality = 0.99: H GLU 54 + QB GLU 54 OK 96 96 100 100 2.5-2.8 3.2=100 H ALA 55 + QB GLU 54 OK 68 71 100 96 2.9-3.5 4.0=81, 3.0/2115=43, ~2117=22, 810/5.8=15...(9) H GLU 53 - QB GLU 54 far 0 76 0 - 5.7-6.1 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): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HA GLN 59 OK 100 100 100 100 4.5-4.9 2.1/2290=94, 3.1/2198=84, 2.1/2291=82, 888/877=70...(13) HB3 ARG 44 - HA ARG 46 far 0 57 0 - 7.7-8.7 Violated in 0 structures by 0.00 A. Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HA GLN 59 OK 99 99 100 100 2.0-3.1 2290=95, 3.1/2198=61, 2.1/2291=58, 889/877=49...(18) Violated in 0 structures by 0.00 A. Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.58: QB ALA 116 + HA GLN 59 OK 58 60 100 97 2.7-3.3 2205/2203=46, 1619/2290=37, 2206/2204=35, 856/867=33...(12) QG2 THR 56 - HA GLN 59 far 0 99 0 - 6.3-6.6 HG3 GLN 91 - HA ARG 46 far 0 58 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: HB2 LEU 62 + HA GLN 59 OK 99 99 100 100 2.6-3.2 1874=85, 3.1/2290=58, 883/877=53, 3.0/2291=45...(11) HB2 LEU 45 - HA ARG 46 far 0 57 0 - 4.4-5.5 QB ARG 48 - HA ARG 46 far 0 37 0 - 4.8-5.2 Violated in 0 structures by 0.00 A. Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 1 out of 3 assignments used, quality = 0.57: QD ARG 46 + HA ARG 46 OK 57 57 100 100 2.5-4.3 4.2=100 HB2 PHE 50 - HA ARG 46 far 0 53 0 - 5.9-6.7 HB2 PHE 47 - HA ARG 46 far 0 36 0 - 6.0-6.2 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 2 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 GLU 113 - QB GLN 59 far 0 83 0 - 5.9-7.6 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 4 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 59 far 0 92 0 - 6.8-7.5 HB2 PRO 112 - HG2 GLN 59 far 0 95 0 - 9.4-10.8 QB GLU 114 - HG2 GLN 59 far 0 100 0 - 9.6-10.9 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 4 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 GLU 60 - HG3 GLN 59 far 0 92 0 - 6.0-7.4 HB2 PRO 112 - HG3 GLN 59 far 0 95 0 - 7.7-10.5 QB GLU 114 - HG3 GLN 59 far 0 100 0 - 8.6-10.6 Violated in 0 structures by 0.00 A. Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.99: HA GLN 59 + HG3 GLN 59 OK 99 100 100 100 2.1-3.5 1316=86, 2204/1.8=61, 2.9/2219=49, 867/3.5=32...(14) QA GLY 127 - HG3 GLN 59 far 0 99 0 - 7.2-21.8 QA GLY 121 - HG3 GLN 59 far 0 90 0 - 8.5-10.2 HA PRO 112 - HG3 GLN 59 far 0 85 0 - 8.6-11.1 HA ALA 115 - HG3 GLN 59 far 0 73 0 - 8.8-10.5 Violated in 2 structures by 0.01 A. Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.79 A increased from 3.56 A): 1 out of 3 assignments used, quality = 0.97: HA GLN 59 + HG2 GLN 59 OK 97 97 100 100 3.4-3.7 129=87, 2203/1.8=83, 2.9/2223=53, 867/3.5=40...(13) QA GLY 127 - HG2 GLN 59 far 0 100 0 - 8.0-21.8 QA GLY 121 - HG2 GLN 59 far 0 97 0 - 9.3-10.2 Violated in 0 structures by 0.00 A. Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.27 A increased from 4.01 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG3 GLN 59 OK 85 85 100 100 2.4-4.0 850/3.5=62, 2206/1.8=62, 856/3.5=60, 1622=60...(14) QG2 THR 56 - HG3 GLN 59 far 0 89 0 - 6.6-8.0 Violated in 0 structures by 0.00 A. Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.86 A increased from 4.09 A): 1 out of 2 assignments used, quality = 0.85: QB ALA 116 + HG2 GLN 59 OK 85 85 100 100 3.8-4.7 2205/1.8=92, 850/3.5=76, 856/3.5=74, 2197/2204=65...(13) QG2 THR 56 - HG2 GLN 59 far 0 89 0 - 7.6-8.3 Violated in 0 structures by 0.00 A. Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 5.50 A increased from 4.65 A): 1 out of 1 assignment used, quality = 0.68: QD1 LEU 62 + HG3 GLN 59 OK 68 68 100 100 3.1-5.4 2208/1.8=82, 852/3.5=63, 2290/2203=62, 857/3.5=57...(9) Violated in 0 structures by 0.00 A. Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 5.50 A increased from 4.82 A): 1 out of 1 assignment used, quality = 0.63: QD1 LEU 62 + HG2 GLN 59 OK 63 68 93 100 4.6-5.8 2207/1.8=82, 852/3.5=63, 2290/2204=60, 857/3.5=57...(10) Violated in 11 structures by 0.06 A. Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 100 100 2.7-2.8 2.9=100 H ALA 116 - HA GLN 59 far 0 96 0 - 5.9-6.6 H LEU 68 - HA ARG 46 far 0 43 0 - 9.2-10.5 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 2 assignments used, quality = 0.99: H GLU 60 + HA GLN 59 OK 99 99 100 100 3.5-3.6 3.6=100 H CYS 69 - HA ARG 46 far 0 47 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 1 out of 3 assignments used, quality = 0.97: H GLN 59 + QB GLN 59 OK 97 97 100 100 2.2-2.6 3.3=100 H ALA 116 - QB GLN 59 far 0 99 0 - 7.1-7.9 H GLY 127 - QB GLN 59 far 0 97 0 - 9.8-21.2 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 1 assignment used, quality = 0.96: H GLU 60 + QB GLN 59 OK 96 100 100 96 2.4-2.6 4.0=65, 4.6/837=35, 174/2213=29, 175/2214=22...(12) Violated in 0 structures by 0.00 A. Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.98: H ALA 61 + QB GLN 59 OK 98 98 100 100 4.6-5.0 174/2212=85, 177/2214=59, 162/837=59, 872/5.2=50...(10) H ALA 117 - QB GLN 59 far 0 83 0 - 7.3-8.0 Violated in 1 structures by 0.00 A. Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.32 A increased from 5.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 62 + QB GLN 59 OK 100 100 100 100 4.8-5.0 877/2.5=95, 175/2212=76, 177/2213=71, 161/3.3=69...(11) H GLN 64 - QB GLN 59 far 0 100 0 - 6.7-7.2 Violated in 0 structures by 0.00 A. Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 1 out of 3 assignments used, quality = 1.00: H LEU 62 + HA GLN 59 OK 100 100 100 100 3.5-3.8 877=97, 883/2198=61, 889/2290=52, 175/3.6=48...(17) H LEU 45 - HA ARG 46 far 0 55 0 - 5.1-5.4 H GLN 64 - HA GLN 59 far 0 97 0 - 6.4-7.1 Violated in 0 structures by 0.00 A. Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.78 A increased from 4.50 A): 1 out of 4 assignments used, quality = 0.90: H ALA 63 + HA GLN 59 OK 90 90 100 100 3.9-4.6 176/877=72, 899/2198=68, 4.8/2290=56, 2296/1873=49...(9) H ALA 117 - HA GLN 59 far 0 90 0 - 6.6-7.3 H HIS 51 - HA ARG 46 far 0 43 0 - 8.4-9.2 H THR 56 - HA GLN 59 far 0 63 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG3 GLN 59 OK 98 98 100 100 2.1-3.5 3.5=100 HZ PHE 92 - HG3 GLN 59 far 0 95 0 - 6.4-7.1 QD PHE 92 - HG3 GLN 59 far 0 95 0 - 7.5-8.7 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 3 assignments used, quality = 0.95: HE21 GLN 59 + HG3 GLN 59 OK 95 95 100 100 2.1-3.5 3.5=100 H GLY 57 - HG3 GLN 59 far 0 92 0 - 7.2-9.6 HE21 GLN 64 - HG3 GLN 59 far 0 81 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 1 out of 3 assignments used, quality = 0.78: H GLN 59 + HG3 GLN 59 OK 78 78 100 100 1.9-3.5 2223/1.8=64, 2.9/2203=63, 837/2.5=61, 4.6=53...(17) H ALA 116 - HG3 GLN 59 far 0 99 0 - 5.6-7.7 H GLY 127 - HG3 GLN 59 far 0 78 0 - 8.8-23.5 Violated in 0 structures by 0.00 A. Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 5.17 A increased from 4.14 A): 1 out of 1 assignment used, quality = 0.87: H GLU 60 + HG3 GLN 59 OK 87 87 100 100 3.9-5.0 5.1=100 Violated in 0 structures by 0.00 A. Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 1 out of 3 assignments used, quality = 0.98: HE22 GLN 59 + HG2 GLN 59 OK 98 98 100 100 3.0-3.9 3.5=100 HZ PHE 92 - HG2 GLN 59 far 0 95 0 - 7.9-8.3 QD PHE 92 - HG2 GLN 59 far 0 95 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.95: HE21 GLN 59 + HG2 GLN 59 OK 95 95 100 100 2.8-3.9 3.5=100 H GLY 57 - HG2 GLN 59 far 0 92 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 4.04 A increased from 3.80 A): 1 out of 3 assignments used, quality = 0.63: H GLN 59 + HG2 GLN 59 OK 63 63 100 100 3.5-3.9 2219/1.8=82, 4.6=67, 2.9/2204=65, 837/2.5=54...(17) H ALA 116 - HG2 GLN 59 far 0 96 0 - 7.2-8.4 H GLY 127 - HG2 GLN 59 far 0 63 0 - 9.7-23.0 Violated in 1 structures by 0.01 A. Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 5.11 A increased from 4.31 A): 1 out of 1 assignment used, quality = 0.73: H GLU 60 + HG2 GLN 59 OK 73 73 100 100 4.8-5.1 5.1=100 Violated in 1 structures by 0.00 A. Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 1 out of 4 assignments used, quality = 0.69: QB ALA 63 + HA GLU 60 OK 69 97 100 71 2.2-2.7 900/389=46, 863/3.0=26, 911/2247=14, 5.8/2247=8 QB ALA 63 - HA GLU 67 far 0 86 0 - 5.9-7.1 QG ARG 74 - HA GLU 67 far 0 54 0 - 6.7-8.6 Violated in 0 structures by 0.00 A. Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 4.07 A increased from 3.43 A): 1 out of 5 assignments used, quality = 0.98: HA GLU 60 + HG3 GLU 60 OK 98 98 100 100 3.7-3.9 4.2=92, 135/1.8=87, 3.0/2239=52, ~138=49...(15) HA THR 56 - HG3 GLU 60 far 6 81 8 - 3.7-4.7 HA3 GLY 57 - HG3 GLU 60 far 0 73 0 - 5.1-6.0 HA GLU 53 - HG3 GLU 60 far 0 100 0 - 8.0-8.5 HA GLU 53 - QG GLU 99 far 0 90 0 - 8.0-11.0 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 4 assignments used, quality = 1.00: HA GLU 60 + HG2 GLU 60 OK 100 100 100 100 2.6-3.0 135=91, 3.0/138=61, 1324/1.8=36, 3.0/2245=36...(15) HA THR 56 - HG2 GLU 60 far 0 65 0 - 5.3-6.3 HA3 GLY 57 - HG2 GLU 60 far 0 87 0 - 5.9-6.9 HA GLU 53 - HG2 GLU 60 far 0 99 0 - 9.0-9.9 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 4 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 100 100 2.3-2.4 3.0=100 HA3 GLY 57 - HB3 GLU 60 far 0 87 0 - 3.6-4.9 HA THR 56 - HB3 GLU 60 far 0 65 0 - 4.1-5.1 HA GLU 53 - HB3 GLU 60 far 0 99 0 - 8.4-10.2 Violated in 0 structures by 0.00 A. Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG3 GLU 60 OK 97 97 100 100 1.8-2.1 1765=79, 2231/1.8=73, 1767/3.0=61, 2236/3.0=57...(18) HB3 LEU 62 - HG3 GLU 60 far 0 81 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 4.60 A increased from 3.68 A): 1 out of 3 assignments used, quality = 0.89: HG12 ILE 100 + QG GLU 99 OK 89 90 100 100 3.0-4.4 237/243=79, ~3474=64, 3477=49, 3.2/1613=40...(12) HB3 LEU 122 - QG GLU 99 far 2 83 3 - 4.0-7.9 QG ARG 66 - HG3 GLU 60 far 0 97 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 THR 56 + HG2 GLU 60 OK 97 97 100 100 2.5-3.3 1765/1.8=77, 1767/3.0=63, 2236/138=59, ~2105=41...(15) HB3 LEU 62 - HG2 GLU 60 far 0 81 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 1 assignment used, quality = 0.00: QG ARG 66 + HG2 GLU 60 far 0 97 0 - 7.2-8.1 Violated in 20 structures by 3.52 A. Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.97: QG2 THR 56 + HB3 GLU 60 OK 97 97 100 100 1.9-3.4 1767=96, 2236/1.8=74, 1765/3.0=58, 2231/3.0=57...(17) HB3 LEU 62 - HB3 GLU 60 far 0 81 0 - 8.1-8.8 HB3 LEU 62 - HB2 GLU 81 far 0 75 0 - 9.0-10.5 Violated in 0 structures by 0.00 A. Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 3 assignments used, quality = 0.00: QB ALA 63 + HB3 GLU 60 far 0 68 0 - 4.3-4.8 QG ARG 66 + HB2 GLU 81 far 0 85 0 - 7.3-10.5 QG ARG 66 + HB3 GLU 60 far 0 90 0 - 8.6-9.5 Violated in 20 structures by 0.81 A. Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 1 out of 8 assignments used, quality = 0.83: QG ARG 66 + QB GLU 67 OK 83 86 100 96 2.7-3.3 953/951=48, 2456/2.5=38, 2459/2.5=28, ~952=25...(13) QB ALA 63 - QB GLU 67 far 0 64 0 - 4.0-5.5 QB ALA 63 - HB2 GLU 60 far 0 68 0 - 4.5-5.2 QB ALA 63 - HB3 GLN 64 far 0 31 0 - 4.8-5.1 QG ARG 66 - HB3 GLN 64 far 0 45 0 - 5.8-6.4 QG ARG 74 - QB GLU 67 far 0 93 0 - 7.6-9.2 QG ARG 66 - HB2 GLU 60 far 0 90 0 - 8.7-9.5 Violated in 1 structures by 0.00 A. Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 1 out of 9 assignments used, quality = 0.97: QG2 THR 56 + HB2 GLU 60 OK 97 97 100 100 1.9-2.0 1767/1.8=81, 1765/3.0=59, 2231/138=59, 894/891=53...(16) QG2 THR 56 - HB3 GLN 64 far 0 52 0 - 6.3-6.7 HB3 LEU 62 - QB GLU 67 far 0 76 0 - 7.2-8.5 HG3 GLN 91 - HB3 GLN 64 far 0 48 0 - 7.8-10.9 HB3 LEU 62 - HB2 GLU 60 far 0 81 0 - 8.0-8.4 HB3 LEU 62 - HB3 GLN 64 far 0 39 0 - 8.5-8.8 QG2 THR 56 - QB GLU 67 far 0 94 0 - 8.5-10.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.6-11.9 Violated in 0 structures by 0.00 A. Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLU 60 OK 100 100 100 100 3.0-3.5 1.7/914=91, 923=81, ~2242=70, 1770/2229=59...(8) HZ PHE 92 - QG GLU 99 far 0 60 0 - 9.3-11.1 HZ PHE 92 - HG3 GLU 60 far 0 73 0 - 9.5-10.3 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 2 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLU 60 OK 100 100 100 100 2.3-3.1 914=93, 2242/1.8=80, 1.7/923=69, 916/3.0=55...(9) H LEU 122 - QG GLU 99 far 0 86 0 - 7.2-9.2 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 2 assignments used, quality = 1.00: H GLU 60 + HG3 GLU 60 OK 100 100 100 100 4.4-4.6 862/3.0=88, 4.8=84, 2245/1.8=80, 2250/3.0=76...(17) H GLN 105 - QG GLU 99 far 0 89 0 - 8.0-9.0 Violated in 1 structures by 0.00 A. Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: H ARG 123 + QG GLU 99 far 0 75 0 - 6.7-8.4 Violated in 20 structures by 3.42 A. Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.50 A increased from 5.03 A): 2 out of 3 assignments used, quality = 0.71: H ALA 102 + QG GLU 99 OK 59 69 88 98 5.2-6.0 2033/3.4=80, 3437/6.5=43, 467/7.0=41, 8.1/243=31...(8) H GLN 64 + HG3 GLU 60 OK 28 65 50 87 5.6-6.2 6.8/2238=44, 388/2237=43, 2244/1.8=32, 8.5/1606=16...(6) H LEU 62 - HG3 GLU 60 far 2 87 3 - 5.7-6.6 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 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLU 60 OK 100 100 100 100 1.8-1.9 914/1.8=86, ~923=57, 916/3.0=51, ~2237=44...(9) 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 0 assignments used, quality = 0.00: Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.87: H LEU 62 + HG2 GLU 60 OK 77 87 90 99 5.0-5.6 171/2245=61, 177/5.2=57, 882/6.4=41, 6.8/2227=40...(11) H GLN 64 + HG2 GLU 60 OK 43 65 100 66 4.1-4.7 188/2242=39, 2241/1.8=24, 2247/2227=16, 3664/6.8=11 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 1 assignment used, quality = 0.97: H GLU 60 + HG2 GLU 60 OK 97 97 100 100 4.3-4.5 2250/138=84, 862/3.0=84, 3.0/2227=83, 4.8=78...(17) Violated in 0 structures by 0.00 A. Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 100 100 2.8-2.8 3.0=100 H CYS 69 - HA GLU 67 far 0 89 0 - 4.2-5.1 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 3 assignments used, quality = 1.00: H LEU 62 + HA GLU 60 OK 99 99 100 100 4.1-4.6 177/3.6=82, 176/389=77, 175/3.0=71, 882/5.0=58...(17) H GLN 64 + HA GLU 60 OK 98 100 100 98 4.4-4.9 911/2225=87, 180/389=76, 2255/5.4=24, 2244/2227=9 H GLN 64 - HA GLU 67 far 0 91 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.85: H ALA 61 + HA GLU 60 OK 85 85 100 100 3.5-3.6 3.6=100 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 3 assignments used, quality = 0.71: H ALA 61 + HB2 GLU 60 OK 71 71 100 100 2.4-2.6 4.2=75, 2252/1.8=68, 172/2250=51, 5.2/138=35...(13) H ALA 61 - HB3 GLN 64 far 0 33 0 - 6.9-7.4 H ALA 61 - QB GLU 67 far 0 66 0 - 8.7-10.4 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 5 assignments used, quality = 0.88: H GLU 60 + HB2 GLU 60 OK 88 89 100 99 2.3-2.5 862/1.8=64, 4.0=52, 172/891=38, 2245/138=31...(17) H CYS 69 - QB GLU 67 far 0 96 0 - 4.5-5.6 H CYS 69 - HB3 GLN 64 far 0 54 0 - 7.1-8.2 H GLU 60 - HB3 GLN 64 far 0 44 0 - 8.9-9.2 H GLU 60 - QB GLU 67 far 0 84 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 1 out of 1 assignment used, quality = 0.97: H GLU 60 + HB3 GLU 60 OK 97 97 100 100 2.5-2.8 862=94, 2250/1.8=76, 172/4.2=38, 2245/3.0=36...(18) Violated in 0 structures by 0.00 A. Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 4.03 A increased from 3.58 A): 1 out of 2 assignments used, quality = 0.71: H ALA 61 + HB3 GLU 60 OK 71 71 100 100 2.1-3.9 4.2=90, 2249/1.8=81, 172/862=62, 894/1767=37...(12) H GLU 114 - HB2 GLU 81 far 0 86 0 - 8.6-9.9 Violated in 0 structures by 0.00 A. Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 5.35 A increased from 4.28 A): 1 out of 5 assignments used, quality = 0.85: H GLN 71 + QB GLU 67 OK 85 91 95 98 4.4-5.4 2481/2.5=89, 2516/5.2=52, 278/6.2=38, 222/8.9=21...(6) H ARG 74 - QB GLU 67 far 0 53 0 - 8.3-9.6 H TYR 52 - HB2 GLU 60 far 0 73 0 - 9.2-10.4 H GLN 71 - HB3 GLN 64 far 0 50 0 - 9.6-10.4 H TYR 52 - HB3 GLN 64 far 0 34 0 - 9.8-10.8 Violated in 3 structures by 0.01 A. Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 5 assignments used, quality = 1.00: H LEU 62 + HA ALA 61 OK 99 99 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 94 100 100 94 3.4-3.7 908/2349=46, 909/2330=45, 201/207=35, 907/2329=34...(9) HE1 HIS 51 - HA ALA 61 far 0 57 0 - 8.4-9.3 H LEU 93 - HA ARG 108 far 0 73 0 - 9.4-10.1 H LEU 93 - HA ALA 61 far 0 99 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 5.50 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.98: H GLU 60 + HA ALA 61 OK 97 97 100 100 5.3-5.5 172/3.0=96, 1671/2.1=94, 5.8=84, 175/3.6=80...(10) H GLN 105 + HA ARG 108 OK 37 69 55 98 5.2-5.9 3.6/3617=86, ~500=53, ~3632=46, 509/6.5=42 H GLN 105 - HA GLN 107 far 0 91 0 - 7.1-7.4 H CYS 69 - HA ALA 61 far 0 100 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.95: QE PHE 50 + HA ALA 61 OK 95 96 100 100 2.7-3.2 71=96, 266/2.1=83, ~277=43, 264/2330=42...(7) Violated in 0 structures by 0.00 A. Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: QE PHE 47 + HA ALA 61 far 0 57 0 - 7.7-8.7 H GLU 67 + HA ALA 61 far 0 97 0 - 7.7-8.4 Violated in 20 structures by 3.51 A. Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.90: QD1 LEU 65 + QD2 LEU 62 OK 90 90 100 100 2.0-2.7 2361=74, 2.1/2374=40, 2368/147=38, 2395/147=37...(21) QD2 LEU 93 - QD2 LEU 62 far 0 63 0 - 4.9-6.1 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 8 assignments used, quality = 0.99: QG1 VAL 88 + QD2 LEU 62 OK 99 100 100 99 1.9-2.3 2270/2.1=48, 3794/2266=33, 3777/3747=30, 3743/2289=27...(18) QD1 LEU 93 - QD2 LEU 62 far 0 68 0 - 6.1-6.6 QD1 LEU 118 - QD2 LEU 62 far 0 76 0 - 7.1-7.5 QD2 LEU 118 - QD2 LEU 62 far 0 99 0 - 7.1-7.5 QG2 ILE 100 - QD2 LEU 62 far 0 98 0 - 7.5-8.3 QD2 LEU 86 - QD2 LEU 62 far 0 85 0 - 8.1-9.1 QD1 ILE 100 - QD2 LEU 62 far 0 60 0 - 8.4-9.5 HB3 LEU 96 - QD2 LEU 62 far 0 97 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD2 LEU 62 far 0 97 0 - 4.0-4.5 HB3 LEU 93 - QD2 LEU 62 far 0 71 0 - 6.9-8.0 Violated in 0 structures by 0.00 A. Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD2 LEU 62 OK 78 78 100 100 2.3-2.4 3.1=100 HG3 GLN 91 - QD2 LEU 62 far 0 95 0 - 5.0-8.0 QG2 THR 56 - QD2 LEU 62 far 0 98 0 - 6.5-7.6 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 6 assignments used, quality = 0.98: HB3 PRO 112 + QD2 LEU 62 OK 94 95 100 100 2.5-3.2 1.8/2266=69, 2.3/2289=62, 3751=49, 2.3/3747=48...(19) QB ALA 61 + QD2 LEU 62 OK 67 100 68 99 3.1-4.2 1595=46, 882/888=44, 1598/2361=38, 1596/2.1=38...(13) HB3 GLU 113 - QD2 LEU 62 far 0 76 0 - 4.4-6.1 HG LEU 96 - QD2 LEU 62 far 0 81 0 - 6.3-8.3 HB3 PRO 109 - QD2 LEU 62 far 0 98 0 - 7.1-7.7 HB2 LYS 80 - QD2 LEU 62 far 0 78 0 - 9.1-11.9 Violated in 0 structures by 0.00 A. Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 1 out of 8 assignments used, quality = 1.00: HB2 PRO 112 + QD2 LEU 62 OK 100 100 100 100 1.7-2.3 3752=73, 2.3/2289=65, 3792/2.1=57, 1.8/3751=53...(18) HB3 PRO 58 - QD2 LEU 62 far 0 71 0 - 5.5-6.5 QB GLU 85 - QD2 LEU 62 far 0 76 0 - 5.5-6.4 QB GLN 59 - QD2 LEU 62 far 0 97 0 - 5.7-6.3 QB GLU 114 - QD2 LEU 62 far 0 93 0 - 6.1-6.8 HB2 GLU 60 - QD2 LEU 62 far 0 68 0 - 7.0-7.9 HG2 PRO 109 - QD2 LEU 62 far 0 99 0 - 7.2-7.8 QB GLU 67 - QD2 LEU 62 far 0 78 0 - 7.3-8.3 Violated in 0 structures by 0.00 A. Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 1 out of 5 assignments used, quality = 0.60: HG2 GLU 113 + QD2 LEU 62 OK 60 60 100 100 2.7-4.8 3.6/3836=65, ~3835=58, 1.8/3834=56, 1266/2316=50...(16) HG3 GLN 64 - QD2 LEU 62 far 0 96 0 - 6.0-6.7 HG2 GLN 59 - QD2 LEU 62 far 0 99 0 - 6.8-7.9 HB3 CYS 69 - QD2 LEU 62 far 0 93 0 - 7.2-8.6 QB GLU 90 - QD2 LEU 62 far 0 76 0 - 7.4-7.8 Violated in 2 structures by 0.01 A. Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.91: HB2 PHE 92 + QD2 LEU 62 OK 73 73 100 100 3.0-3.6 2.4/147=69, 429/1172=40, 3.0/3228=39, 4.4/2309=38...(15) HB3 PHE 92 + QD2 LEU 62 OK 65 65 100 100 2.2-2.9 2.4/147=69, 1.8/3238=48, 3.0/3228=39, 4.4/2309=38...(15) HD2 ARG 66 - QD2 LEU 62 far 0 97 0 - 4.8-7.2 HE2 LYS 80 - QD2 LEU 62 far 0 100 0 - 9.5-13.3 Violated in 0 structures by 0.00 A. Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 73 - QD1 LEU 62 far 0 98 0 - 9.2-10.3 Violated in 0 structures by 0.00 A. Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 1 out of 7 assignments used, quality = 0.97: QG1 VAL 88 + QD1 LEU 62 OK 97 100 98 99 3.2-4.1 2262/2.1=84, 2288/2.1=44, 3794/2275=38, 3796/3791=34...(11) QD2 LEU 118 - QD1 LEU 62 far 0 97 0 - 6.2-6.8 QD1 LEU 118 - QD1 LEU 62 far 0 63 0 - 6.4-7.1 QG2 ILE 100 - QD1 LEU 62 far 0 100 0 - 6.7-8.1 QD1 ILE 100 - QD1 LEU 62 far 0 73 0 - 7.4-9.1 HB3 LEU 96 - QD1 LEU 62 far 0 90 0 - 8.4-10.3 QD2 LEU 86 - QD1 LEU 62 far 0 93 0 - 9.0-10.6 Violated in 3 structures by 0.03 A. Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 1 out of 3 assignments used, quality = 0.78: HB3 LEU 62 + QD1 LEU 62 OK 78 78 100 100 2.3-3.2 3.1=100 QG2 THR 56 - QD1 LEU 62 far 0 98 0 - 5.7-7.4 HG3 GLN 91 - QD1 LEU 62 far 0 95 0 - 6.0-10.2 Violated in 0 structures by 0.00 A. Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 1 out of 3 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 115 - QD1 LEU 62 far 0 97 0 - 3.8-4.5 HB3 LEU 93 - QD1 LEU 62 far 0 71 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 1 out of 6 assignments used, quality = 0.96: HB2 LEU 62 + QD1 LEU 62 OK 96 96 100 100 2.2-2.4 3.1=100 QB LEU 84 - QD1 LEU 62 far 0 98 0 - 6.5-8.0 HG3 PRO 109 - QD1 LEU 62 far 0 90 0 - 7.0-8.0 HB3 GLU 53 - QD1 LEU 62 far 0 68 0 - 9.1-11.6 HG3 ARG 123 - QD1 LEU 62 far 0 96 0 - 9.4-11.6 QD LYS 80 - QD1 LEU 62 far 0 76 0 - 9.9-12.5 Violated in 0 structures by 0.00 A. Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 2 out of 5 assignments used, quality = 0.55: HB3 GLU 113 + QD1 LEU 62 OK 34 76 45 99 3.8-5.8 3.0/3837=50, 3.0/3835=36, 3.0/3832=35, 4.0/1274=29...(17) QB ALA 61 + QD1 LEU 62 OK 32 100 33 97 2.6-4.7 882/889=50, 1595/2.1=49, 1596=39, 1603/4.0=36...(11) HB3 PRO 112 - QD1 LEU 62 far 2 95 3 - 3.9-4.7 HG LEU 96 - QD1 LEU 62 far 0 81 0 - 6.0-8.9 HB3 PRO 109 - QD1 LEU 62 far 0 98 0 - 7.0-7.7 Violated in 15 structures by 0.05 A. Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.87 A increased from 3.65 A): 1 out of 9 assignments used, quality = 1.00: HB2 PRO 112 + QD1 LEU 62 OK 100 100 100 100 2.3-3.7 2266/2.1=77, 3792=76, 1.8/3791=50, 3794/2270=46...(19) HB3 PRO 58 - QD1 LEU 62 poor 19 71 30 91 3.9-5.4 1620/1619=42, 4.9/2290=37, 4.1/842=30, 159/2302=27...(11) QB GLN 59 - QD1 LEU 62 far 5 97 5 - 3.9-4.7 HB2 GLU 60 - QD1 LEU 62 far 0 68 0 - 5.6-7.4 QB GLU 114 - QD1 LEU 62 far 0 93 0 - 5.8-6.7 QB GLU 85 - QD1 LEU 62 far 0 76 0 - 6.2-8.2 HG2 PRO 109 - QD1 LEU 62 far 0 99 0 - 7.3-7.9 QB GLU 67 - QD1 LEU 62 far 0 78 0 - 8.1-9.3 HB2 LEU 118 - QD1 LEU 62 far 0 81 0 - 8.9-9.5 Violated in 0 structures by 0.00 A. Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 5.18 A increased from 4.37 A): 2 out of 5 assignments used, quality = 0.90: HG2 GLU 113 + QD1 LEU 62 OK 85 85 100 100 2.5-5.0 3832=84, 1.8/3835=82, 2267/2.1=82, 3.6/3837=79...(15) HG2 GLN 59 + QD1 LEU 62 OK 37 87 43 100 4.6-5.8 4.0/2290=79, 3.5/857=69, 835/842=55, 2206/1619=53...(10) HG3 GLN 64 - QD1 LEU 62 far 0 100 0 - 5.6-7.6 QB GLU 90 - QD1 LEU 62 far 0 95 0 - 8.8-9.5 HB3 CYS 69 - QD1 LEU 62 far 0 73 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.41 A increased from 5.09 A): 1 out of 2 assignments used, quality = 0.85: HB2 PHE 92 + QD1 LEU 62 OK 85 85 100 100 4.0-5.2 3238/2.1=75, ~147=74, ~2308=74, 4.4/2302=61...(12) HD2 ARG 66 - QD1 LEU 62 far 2 99 3 - 5.5-7.4 Violated in 0 structures by 0.00 A. Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 5.06 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.97: QD1 LEU 65 + HG LEU 62 OK 97 97 100 100 3.8-4.8 2261/2.1=98, 2368/4.3=67, 887/884=64, ~2374=59...(11) QD2 LEU 89 - HG LEU 62 far 0 65 0 - 6.1-7.1 QD1 LEU 87 - HG LEU 62 far 0 71 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HB2 LEU 62 + HG LEU 62 OK 99 99 100 100 2.4-2.6 3.0=100 QB LEU 84 - HG LEU 62 far 0 100 0 - 8.1-9.2 HG LEU 89 - HG LEU 62 far 0 60 0 - 8.8-10.5 HG3 PRO 109 - HG LEU 62 far 0 96 0 - 9.1-10.5 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): 1 out of 5 assignments used, quality = 0.99: QB ALA 61 + HG LEU 62 OK 99 99 100 100 3.3-5.3 1595/2.1=91, 1596/2.1=87, 1670/884=86, 1603/4.3=68...(13) HB3 PRO 112 - HG LEU 62 poor 16 78 20 - 4.4-6.2 QB ARG 66 - HG LEU 62 far 2 71 3 - 5.3-7.2 HG LEU 96 - HG LEU 62 far 0 96 0 - 7.9-10.9 HB3 PRO 109 - HG LEU 62 far 0 100 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 1 out of 2 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LEU 89 - HG LEU 62 far 0 87 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 2.3-2.4 3.1=100 QD1 LEU 73 - HB3 LEU 62 far 0 98 0 - 9.5-10.4 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 4 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 100 100 1.8-1.8 1.8=100 QB LEU 84 - HB3 LEU 62 far 0 100 0 - 6.5-7.6 HG LEU 89 - HB3 LEU 62 far 0 85 0 - 8.2-11.4 HG3 PRO 109 - HB3 LEU 62 far 0 100 0 - 9.0-11.7 Violated in 0 structures by 0.00 A. Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 1 out of 2 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 89 - HB2 LEU 62 far 0 87 0 - 9.6-10.6 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 2 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 100 100 2.2-2.6 3.0=100 HB3 LEU 89 - HA LEU 62 far 0 87 0 - 8.3-9.1 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): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HG LEU 62 OK 100 100 100 100 3.8-4.7 2262/2.1=100, 2270/2.1=94, 886/884=49, ~3141=41...(6) QD2 LEU 118 - HG LEU 62 far 0 99 0 - 7.9-8.9 QD1 LEU 93 - HG LEU 62 far 0 68 0 - 8.5-9.0 QG2 ILE 100 - HG LEU 62 far 0 98 0 - 8.6-9.9 QD1 LEU 118 - HG LEU 62 far 0 76 0 - 8.6-9.1 QD1 ILE 100 - HG LEU 62 far 0 60 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 1 out of 6 assignments used, quality = 0.96: HA PRO 112 + QD2 LEU 62 OK 96 96 100 100 2.9-3.4 2.3/2266=64, 3746=53, 2.3/3751=48, 3745/2.1=44...(21) HA PHE 92 - QD2 LEU 62 far 4 71 5 - 3.8-4.9 HA GLN 59 - QD2 LEU 62 far 0 96 0 - 4.5-4.9 HB3 SER 111 - QD2 LEU 62 far 0 68 0 - 6.6-7.8 HA GLN 91 - QD2 LEU 62 far 0 100 0 - 7.0-7.7 HA GLN 82 - QD2 LEU 62 far 0 92 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 1 out of 6 assignments used, quality = 0.95: HA GLN 59 + QD1 LEU 62 OK 95 96 100 100 2.0-3.1 2196=66, 2198/3.1=46, 2291/2.1=46, 877/889=39...(18) HA PRO 112 - QD1 LEU 62 far 5 96 5 - 3.7-4.4 HA PHE 92 - QD1 LEU 62 far 0 71 0 - 4.5-6.5 HB3 SER 111 - QD1 LEU 62 far 0 68 0 - 6.8-8.4 HA GLN 91 - QD1 LEU 62 far 0 100 0 - 8.1-9.7 QA GLY 121 - QD1 LEU 62 far 0 98 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.96: HA GLN 59 + HG LEU 62 OK 96 96 100 100 3.2-3.7 2290/2.1=91, 2198/3.0=72, 877/884=61, 2195/2.1=60...(13) HA PRO 112 - HG LEU 62 far 2 96 3 - 4.5-6.0 HA PHE 92 - HG LEU 62 far 0 71 0 - 5.8-7.6 HB3 SER 111 - HG LEU 62 far 0 68 0 - 8.4-10.6 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 4 assignments used, quality = 0.92: H ALA 63 + HA LEU 62 OK 92 92 100 100 3.5-3.5 3.6=100 H HIS 51 - HA LEU 62 far 0 87 0 - 8.1-10.2 H GLU 90 - HA LEU 62 far 0 100 0 - 9.2-9.9 H ALA 117 - HA LEU 62 far 0 89 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 62 OK 85 85 100 100 3.1-3.4 203=78, 2400/2368=54, 2315/147=45, 202/3.6=43...(15) H ARG 66 + HA LEU 62 OK 59 63 98 96 3.5-3.9 4.5/203=42, 5.0/2368=40, 5.0/2369=32, 948/147=26...(11) HE ARG 44 - HA LEU 45 far 2 71 3 - 4.2-7.1 Violated in 0 structures by 0.00 A. Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.92: H LEU 62 + HA LEU 62 OK 85 85 100 100 2.8-2.8 3.0=100 H LEU 45 + HA LEU 45 OK 45 45 100 100 2.8-2.9 2.9=100 H GLN 64 - HA LEU 62 far 0 97 0 - 3.8-4.2 H LEU 93 - HA LEU 62 far 0 100 0 - 6.6-8.3 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): 1 out of 4 assignments used, quality = 0.68: H GLN 59 + HB2 LEU 62 OK 68 68 100 100 4.8-5.6 2.9/2198=93, 838=68, ~1873=59, ~2290=57...(11) H ALA 116 - HB2 LEU 62 far 2 97 3 - 5.7-7.2 H LEU 89 - HB2 LEU 62 far 0 99 0 - 9.1-10.1 H LEU 68 - HB2 LEU 62 far 0 100 0 - 9.2-10.2 Violated in 15 structures by 0.07 A. Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + HB3 LEU 62 OK 81 81 100 100 3.3-3.8 901=79, 899/1.8=76, 176/3.8=58, 2299/3.0=46...(10) H ALA 117 - HB3 LEU 62 far 0 97 0 - 7.9-9.1 H GLY 94 - HB3 LEU 62 far 0 68 0 - 7.9-11.9 H GLU 90 - HB3 LEU 62 far 0 100 0 - 8.7-11.2 H HIS 51 - HB3 LEU 62 far 0 73 0 - 9.7-12.6 Violated in 0 structures by 0.00 A. Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 0 out of 4 assignments used, quality = 0.00: H ALA 116 + HB3 LEU 62 far 0 97 0 - 5.7-7.3 H GLN 59 + HB3 LEU 62 far 0 68 0 - 6.5-7.2 H LEU 89 + HB3 LEU 62 far 0 99 0 - 7.5-9.0 H LEU 68 + HB3 LEU 62 far 0 100 0 - 8.3-9.4 Violated in 20 structures by 1.51 A. Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 2 out of 3 assignments used, quality = 0.98: QD PHE 92 + HG LEU 62 OK 97 97 100 100 3.1-5.1 147/2.1=96, 186/884=68, ~2309=68, ~166=66...(17) HE22 GLN 59 + HG LEU 62 OK 28 93 30 99 5.1-6.7 857/2.1=80, 867/2291=56, ~852=56, 164/839=49...(8) H LEU 96 - HG LEU 62 far 0 99 0 - 9.6-11.9 Violated in 0 structures by 0.00 A. Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 5.21 A increased from 4.90 A): 1 out of 4 assignments used, quality = 0.81: H ALA 63 + HG LEU 62 OK 81 81 100 100 2.8-5.2 5.5=86, 2296/3.0=84, 1878/3.0=80, 176/884=75...(12) H ALA 117 - HG LEU 62 far 0 97 0 - 6.1-7.4 H GLU 90 - HG LEU 62 far 0 100 0 - 9.8-10.7 H GLY 94 - HG LEU 62 far 0 68 0 - 9.9-10.9 Violated in 1 structures by 0.00 A. Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 4.01 A increased from 3.77 A): 1 out of 3 assignments used, quality = 0.85: H LEU 62 + HG LEU 62 OK 85 85 100 100 2.2-4.0 884=85, 2313/2.1=76, 2304/2.1=65, 883/3.0=63...(18) H GLN 64 - HG LEU 62 far 0 97 0 - 4.8-7.1 H LEU 93 - HG LEU 62 far 0 100 0 - 7.7-8.4 Violated in 0 structures by 0.00 A. Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 3 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 62 OK 100 100 100 100 2.5-4.2 147/2.1=88, 2.2/2302=61, ~2309=51, 2.4/2277=50...(18) HE22 GLN 59 + QD1 LEU 62 OK 97 100 98 100 3.9-4.6 857=80, 856/1619=71, 867/2290=53, 1.7/852=47...(10) HZ PHE 92 + QD1 LEU 62 OK 73 73 100 99 3.0-4.5 2.2/2302=61, ~2309=51, ~166=49, 176/1619=48...(10) H LEU 96 - QD1 LEU 62 far 0 85 0 - 7.4-10.1 H PHE 50 - QD1 LEU 62 far 0 81 0 - 10.0-12.1 Violated in 0 structures by 0.00 A. Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.83: QE PHE 92 + QD1 LEU 62 OK 83 83 100 100 2.3-4.1 2309/2.1=88, 1657/1619=77, ~147=68, ~2308=68...(19) QD PHE 50 - QD1 LEU 62 far 0 100 0 - 6.2-8.3 HD2 HIS 51 - QD1 LEU 62 far 0 99 0 - 9.6-12.2 Violated in 0 structures by 0.00 A. Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.87 A increased from 4.58 A): 2 out of 4 assignments used, quality = 0.89: H ALA 117 + QD1 LEU 62 OK 67 100 68 100 4.8-5.4 1294/1619=91, 1299=73, 533/978=68, 3.6/3885=58...(6) H ALA 63 + QD1 LEU 62 OK 65 65 100 100 4.0-4.7 4.8=100 H GLY 94 - QD1 LEU 62 far 0 83 0 - 7.7-9.3 H GLU 90 - QD1 LEU 62 far 0 99 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.95: H LEU 62 + QD1 LEU 62 OK 95 95 100 100 1.9-3.8 889=93, 2313/2.1=81, 2300/2.1=76, 883/3.1=73...(20) H GLN 64 - QD1 LEU 62 far 0 100 0 - 5.1-6.4 H LEU 93 - QD1 LEU 62 far 0 100 0 - 5.7-7.2 Violated in 0 structures by 0.00 A. Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 2 out of 4 assignments used, quality = 0.98: H ALA 116 + QD1 LEU 62 OK 97 97 100 100 3.2-3.8 2.9/1619=81, 978=80, 977/2.1=59, 3.0/3885=50...(14) H GLN 59 + QD1 LEU 62 OK 24 68 35 100 3.7-5.0 2.9/2290=74, 840/1619=41, 2295/3.1=40, ~2291=36...(19) H LEU 89 - QD1 LEU 62 far 0 99 0 - 6.7-7.4 H LEU 68 - QD1 LEU 62 far 0 100 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.50 A increased from 5.40 A): 1 out of 2 assignments used, quality = 0.28: H LEU 65 + QD1 LEU 62 OK 28 85 33 100 5.1-6.5 2315/2.1=88, 203/4.0=69, 202/4.8=54, 934/5.8=42...(8) H ARG 66 - QD1 LEU 62 far 8 63 13 - 5.7-6.2 Violated in 16 structures by 0.65 A. Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 5.15 A increased from 4.85 A): 1 out of 3 assignments used, quality = 0.87: H GLU 113 + QD1 LEU 62 OK 87 87 100 100 3.2-5.0 1274=87, 2.9/3837=87, 2316/2.1=84, 3.9/2275=63...(18) H VAL 88 - QD1 LEU 62 far 0 95 0 - 7.6-8.3 H GLY 110 - QD1 LEU 62 far 0 63 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QD2 LEU 62 OK 100 100 100 100 2.1-3.4 147=100, 2.2/2309=57, 2.4/3238=41, 2395/2361=38...(23) HZ PHE 92 - QD2 LEU 62 far 0 73 0 - 4.2-5.1 HE22 GLN 59 - QD2 LEU 62 far 0 100 0 - 6.1-6.8 H LEU 96 - QD2 LEU 62 far 0 85 0 - 7.3-8.9 H PHE 50 - QD2 LEU 62 far 0 81 0 - 9.1-10.3 Violated in 0 structures by 0.00 A. Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 1 out of 3 assignments used, quality = 0.93: QE PHE 92 + QD2 LEU 62 OK 93 93 100 100 3.2-4.2 166=85, 2.2/147=82, 2302/2.1=56, 1657/1618=52...(21) QD PHE 50 - QD2 LEU 62 far 0 97 0 - 5.6-6.9 HD2 HIS 51 - QD2 LEU 62 far 0 100 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.50 A increased from 5.32 A): 1 out of 2 assignments used, quality = 0.87: QE PHE 47 + QD2 LEU 62 OK 87 100 88 100 5.4-5.8 2397/2361=81, 2762/2262=80, 319/2374=74, 315/2367=64...(9) H GLU 67 - QD2 LEU 62 far 0 78 0 - 6.4-7.1 Violated in 18 structures by 0.16 A. Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.92 A increased from 4.37 A): 1 out of 5 assignments used, quality = 0.81: H ALA 63 + QD2 LEU 62 OK 81 81 100 100 4.0-4.7 4.8=100 H ALA 117 - QD2 LEU 62 far 0 97 0 - 6.3-6.8 H GLU 90 - QD2 LEU 62 far 0 100 0 - 6.6-7.0 H GLY 94 - QD2 LEU 62 far 0 68 0 - 7.0-7.6 H HIS 51 - QD2 LEU 62 far 0 73 0 - 8.5-9.9 Violated in 0 structures by 0.00 A. Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.50 A increased from 5.15 A): 1 out of 3 assignments used, quality = 0.81: H ALA 115 + QD2 LEU 62 OK 81 81 100 100 5.1-5.7 2.9/1678=83, 565/977=64, 1288/2.1=64, 5.7/1618=60...(10) H GLN 91 - QD2 LEU 62 far 0 99 0 - 6.0-6.5 H VAL 119 - QD2 LEU 62 far 0 76 0 - 7.7-8.3 Violated in 11 structures by 0.07 A. Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.83: H LEU 62 + QD2 LEU 62 OK 83 85 98 100 3.0-3.8 888=73, 2300/2.1=63, 3.0/147=62, 2304/2.1=58...(22) H GLN 64 - QD2 LEU 62 far 0 97 0 - 4.9-5.6 H LEU 93 - QD2 LEU 62 far 0 100 0 - 5.1-5.5 Violated in 1 structures by 0.00 A. Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 0.97: H ALA 116 + QD2 LEU 62 OK 97 97 100 100 4.2-4.8 977=97, 2.9/1618=86, 978/2.1=82, 982/1678=64...(13) H LEU 89 - QD2 LEU 62 far 7 99 8 - 5.0-5.4 H GLN 59 - QD2 LEU 62 far 0 68 0 - 6.0-6.5 H LEU 68 - QD2 LEU 62 far 0 100 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.89 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.95: H LEU 65 + QD2 LEU 62 OK 95 95 100 100 4.2-4.8 938=84, 2400/2361=70, 203/147=65, 2306/2.1=62...(15) Violated in 0 structures by 0.00 A. Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.96: H GLU 113 + QD2 LEU 62 OK 96 96 100 100 2.8-4.5 1275=87, 3.6/2289=76, 2.9/3836=74, 3.9/2266=70...(18) H VAL 88 - QD2 LEU 62 far 0 85 0 - 5.8-6.3 H GLY 110 - QD2 LEU 62 far 0 78 0 - 8.4-9.0 Violated in 0 structures by 0.00 A. Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.88 A increased from 4.60 A): 1 out of 1 assignment used, quality = 0.98: H PHE 92 + QD2 LEU 62 OK 98 98 100 100 4.2-4.8 1172=98, 1170/2261=75, 1169/2262=72, 4.5/147=64...(15) Violated in 0 structures by 0.00 A. Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 1 out of 1 assignment used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 100 100 2.8-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 1 out of 1 assignment used, quality = 0.98: H ARG 66 + HA ALA 63 OK 98 98 100 100 3.6-4.1 213=98, 208/3.6=52, 940/2422=30, 2439/2421=29...(10) Violated in 0 structures by 0.00 A. Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.78: H GLN 64 + HA ALA 63 OK 78 78 100 100 3.5-3.5 3.6=100 H LEU 62 - HA ALA 63 far 0 95 0 - 5.1-5.3 Violated in 0 structures by 0.00 A. Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.84: HG2 GLN 64 + QB ALA 63 OK 84 85 100 99 2.9-3.1 2326=66, 2339/1697=56, 3.5/917=40, 895/2.9=33...(10) HB3 ASP 120 - QB ALA 117 far 0 36 0 - 4.4-4.9 Violated in 0 structures by 0.00 A. Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 100 100 2.7-2.8 3.0=100 HG2 GLN 71 + QB GLN 71 OK 74 74 100 100 2.2-2.3 2.5=100 HG2 GLN 71 - QB GLU 67 far 1 53 3 - 2.8-5.4 HG2 GLN 64 - QB GLU 67 far 0 68 0 - 4.7-6.4 QB PRO 40 - QB GLN 71 far 0 83 0 - 5.0-6.3 HG2 GLN 64 - HB2 GLU 60 far 0 56 0 - 5.3-5.7 HA ARG 44 - QB GLN 71 far 0 87 0 - 6.1-7.8 HG2 GLN 71 - HB3 GLN 64 far 0 87 0 - 8.5-10.0 HA ARG 44 - QB GLU 67 far 0 64 0 - 8.8-10.5 QB PRO 40 - QB GLU 67 far 0 61 0 - 9.8-11.6 Violated in 0 structures by 0.00 A. Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 1 out of 6 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 LEU 68 - HB2 GLN 64 far 0 87 0 - 4.3-7.3 QB GLU 67 - HB2 GLN 64 far 0 76 0 - 4.7-6.5 QG GLU 53 - HB2 GLN 64 far 0 99 0 - 6.7-7.3 HB2 GLU 60 - HB2 GLN 64 far 0 85 0 - 7.0-7.7 QB GLN 71 - HB2 GLN 64 far 0 100 0 - 8.9-10.2 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 1 assignment used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.2-2.2 3.0=100 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 1 assignment used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 64 OK 92 92 100 100 2.9-3.1 2321=78, 911/907=69, 900/895=49, 4.9/159=43...(10) QG ARG 66 - HG2 GLN 64 far 0 65 0 - 5.2-5.9 Violated in 0 structures by 0.00 A. Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 0 out of 0 assignments used, quality = 0.00: Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 0 out of 0 assignments used, quality = 0.00: Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 1 out of 2 assignments used, quality = 0.87: HA ALA 61 + HG2 GLN 64 OK 87 87 100 100 2.5-3.8 2349/1.8=92, 2330/3.0=70, 185/912=56, 207/2340=46...(9) HB THR 56 - HG2 GLN 64 far 0 99 0 - 7.2-8.0 Violated in 0 structures by 0.00 A. Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.93: HA ALA 61 + HB2 GLN 64 OK 93 95 100 99 3.2-4.0 2349/2334=71, 2329/3.0=54, 71/264=54, 207/931=46...(7) HB THR 56 - HB2 GLN 64 far 0 95 0 - 8.4-9.4 Violated in 0 structures by 0.00 A. Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 14 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 37 68 73 75 2.2-4.1 2454/2.5=33, 214/3.4=32, 2453/2.5=25, 1340=23 HA ALA 63 - QB GLU 67 far 0 49 0 - 4.2-5.9 HA ARG 74 - QB GLN 71 far 0 84 0 - 5.7-6.5 HA TYR 52 - HB2 GLU 60 far 0 40 0 - 6.3-7.6 HA ALA 63 - HB3 GLN 64 far 0 83 0 - 6.4-6.5 HA PHE 50 - HB3 GLN 64 far 0 83 0 - 6.6-7.5 HA ALA 63 - HB2 GLU 60 far 0 40 0 - 7.6-8.1 HA GLN 64 - QB GLN 71 far 0 91 0 - 7.7-8.7 HA TYR 52 - HB3 GLN 64 far 0 83 0 - 8.1-9.1 HA GLN 64 - HB2 GLU 60 far 0 56 0 - 8.1-8.5 HA ARG 74 - QB GLU 67 far 0 62 0 - 8.4-9.9 HA PHE 50 - QB GLU 67 far 0 49 0 - 9.0-11.3 HA ALA 63 - QB GLN 71 far 0 70 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 4.55 A increased from 3.83 A): 3 out of 6 assignments used, quality = 0.88: HA ALA 61 + HB3 GLN 64 OK 57 95 60 100 4.5-5.1 2330/1.8=86, 2349/3.0=76, 2329/3.0=63, 71/265=62...(7) HB THR 56 + HB2 GLU 60 OK 48 49 98 100 4.2-4.7 ~1767=68, 2105/3.0=63, ~2233=63, 112/2107=59...(13) HA ALA 61 + HB2 GLU 60 OK 47 49 98 99 4.2-4.5 3.0/891=72, ~2252=50, 6.0=43, 2.1/1607=40...(12) HA ALA 61 - QB GLU 67 far 0 60 0 - 7.2-9.1 HA ALA 55 - HB2 GLU 60 far 0 34 0 - 8.1-8.4 HB THR 56 - HB3 GLN 64 far 0 95 0 - 8.7-9.3 Violated in 0 structures by 0.00 A. Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 1 out of 2 assignments used, quality = 0.94: HB2 GLN 64 + HG3 GLN 64 OK 94 100 100 94 2.2-2.2 3.0=76, 909/908=30, 2330/2349=20, 931/2352=20...(8) HG3 GLU 67 - HG3 GLN 64 far 0 60 0 - 7.4-8.7 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 5 assignments used, quality = 1.00: HB3 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.4-2.9 3.0=100 HB2 GLU 60 - HG3 GLN 64 far 0 85 0 - 4.8-5.5 QG GLU 53 - HG3 GLN 64 far 0 99 0 - 5.6-6.2 QB GLU 67 - HG3 GLN 64 far 0 76 0 - 5.6-7.5 HB2 LEU 68 - HG3 GLN 64 far 0 87 0 - 6.5-9.5 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 3 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.6-3.6 3.5=100 H PHE 50 - HG2 GLN 64 far 0 85 0 - 9.2-10.8 HZ PHE 92 - HG2 GLN 64 far 0 90 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 100 100 2.2-2.5 3.5=100 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 1 assignment used, quality = 0.00: QE PHE 47 + HG2 GLN 64 far 0 89 0 - 8.1-9.4 Violated in 20 structures by 4.33 A. Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 1 out of 2 assignments used, quality = 1.00: H GLN 64 + HG2 GLN 64 OK 100 100 100 100 1.8-2.2 907=100, 908/1.8=70, 909/3.0=58, 2.9/159=52...(17) H LEU 62 - HG2 GLN 64 far 0 95 0 - 4.4-5.4 Violated in 0 structures by 0.00 A. Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 1 out of 1 assignment used, quality = 1.00: H LEU 65 + HG2 GLN 64 OK 100 100 100 100 3.1-4.2 939=90, 2352/1.8=84, 931/3.0=80, 201/2339=77...(15) Violated in 0 structures by 0.00 A. Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 90 91 100 100 2.8-3.8 4.0=83, 225/275=61, 1652/1628=42, 2622/2.5=41...(12) H TRP 72 - QB GLU 67 far 0 68 0 - 6.7-7.7 QE PHE 47 - QB GLU 67 far 0 46 0 - 6.8-8.0 QE PHE 47 - HB3 GLN 64 far 0 78 0 - 7.3-8.4 QE PHE 47 - QB GLN 71 far 0 65 0 - 7.6-9.1 HZ2 TRP 72 - QB GLN 71 far 0 74 0 - 9.1-10.6 Violated in 0 structures by 0.00 A. Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: QE PHE 47 + HB2 GLN 64 far 0 78 0 - 6.1-7.2 Violated in 20 structures by 2.28 A. Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: H GLN 64 + HB2 GLN 64 OK 100 100 100 100 2.8-3.0 909=100, 2347/1.8=74, 908/2334=61, 2339/3.0=58...(17) H LEU 62 - HB2 GLN 64 far 0 95 0 - 5.7-6.1 HE1 HIS 51 - HB2 GLN 64 far 0 71 0 - 10.0-10.6 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 1 assignment used, quality = 1.00: H LEU 65 + HB2 GLN 64 OK 100 100 100 100 2.4-2.9 931=97, 2348/1.8=72, 201/909=69, 2352/2334=60...(15) 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 6 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 100 100 2.9-2.9 2.9=100 H LEU 62 - HA TYR 52 far 0 62 0 - 5.4-7.1 HE1 HIS 51 - HA TYR 52 far 0 43 0 - 6.0-6.4 H LEU 62 - HA GLN 64 far 0 95 0 - 6.8-7.0 H GLN 64 - HA TYR 52 far 0 70 0 - 7.6-8.7 H LEU 93 - HA TYR 52 far 0 71 0 - 8.4-8.9 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 2 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 100 100 3.5-3.5 3.6=100 H LEU 65 - HA TYR 52 far 0 70 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 1 out of 9 assignments used, quality = 1.00: H GLN 64 + HB3 GLN 64 OK 100 100 100 100 3.5-3.6 910=97, 909/1.8=83, 2339/3.0=57, 908/3.0=56...(17) H GLN 64 - QB GLU 67 far 0 67 0 - 4.2-5.9 H LEU 62 - HB2 GLU 60 far 0 49 0 - 4.9-5.2 H GLN 64 - HB2 GLU 60 far 0 56 0 - 6.0-6.3 H LEU 62 - HB3 GLN 64 far 0 95 0 - 7.0-7.3 H LEU 45 - QB GLN 71 far 0 65 0 - 7.5-9.3 H LEU 62 - QB GLU 67 far 0 60 0 - 7.6-9.1 HE1 HIS 51 - HB2 GLU 60 far 0 33 0 - 9.5-10.5 H GLN 64 - QB GLN 71 far 0 90 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 4.27 A increased from 3.60 A): 1 out of 5 assignments used, quality = 1.00: H LEU 65 + HB3 GLN 64 OK 100 100 100 100 3.8-4.1 932=98, 931/1.8=91, 201/2347=67, 2352/3.0=62...(18) H LEU 65 - QB GLU 67 far 2 67 3 - 4.4-5.7 H LEU 65 - HB2 GLU 60 far 0 56 0 - 7.8-8.3 HE ARG 44 - QB GLN 71 far 0 91 0 - 8.1-11.5 H LEU 65 - QB GLN 71 far 0 90 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 1 out of 2 assignments used, quality = 0.91: HA ALA 61 + HG3 GLN 64 OK 91 95 100 96 1.8-2.3 2329/1.8=55, 2330/2334=55, 185/3.5=37, 207/2352=34...(7) HB THR 56 - HG3 GLN 64 far 0 95 0 - 6.5-7.4 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 2 assignments used, quality = 1.00: H GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.3-2.6 908=100, 907/1.8=77, 909/2334=66, 910/3.0=54...(17) H LEU 62 - HG3 GLN 64 far 0 99 0 - 4.4-4.8 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 1 assignment used, quality = 1.00: H LEU 65 + HG3 GLN 64 OK 100 100 100 100 3.5-3.9 931/2334=75, 939/1.8=72, 201/908=68, 2348/3.0=61...(13) Violated in 0 structures by 0.00 A. Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 100 100 2.5-3.8 3.5=100 H PHE 50 - HG3 GLN 64 far 0 85 0 - 8.6-9.7 HZ PHE 92 - HG3 GLN 64 far 0 90 0 - 9.2-10.0 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 1 assignment used, quality = 0.00: QE PHE 47 + HG3 GLN 64 far 0 63 0 - 7.8-8.7 Violated in 20 structures by 3.82 A. Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 2 out of 5 assignments used, quality = 1.00: HA ARG 66 + HB3 LEU 65 OK 98 99 100 99 4.0-4.5 3.0/943=71, 3845/2364=49, 3.6/954=43, 5.8/933=36...(10) HA LEU 62 + HB3 LEU 65 OK 96 97 100 100 2.6-4.4 2368/3.1=68, 203/933=59, 2369/3.1=52, 2380/3.0=47...(12) HA LEU 84 - HB3 LEU 65 far 0 60 0 - 5.9-7.5 HD3 PRO 112 - HB3 LEU 65 far 0 93 0 - 7.6-9.3 HA GLU 113 - HB3 LEU 65 far 0 99 0 - 7.8-10.2 Violated in 0 structures by 0.00 A. Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 2 out of 5 assignments used, quality = 0.99: HA LEU 62 + HB2 LEU 65 OK 97 100 98 100 2.3-4.3 2368/3.1=66, 203/930=58, 2369/3.1=46, 147/2366=45...(13) HA ARG 66 + HB2 LEU 65 OK 78 89 90 98 4.1-4.6 ~943=46, 3845/3146=45, 2355/1.8=36, 5.8/930=35...(10) HA LEU 84 - HB2 LEU 65 far 0 83 0 - 6.1-7.9 HA GLU 113 - HB2 LEU 65 far 0 92 0 - 7.3-9.6 HD3 PRO 112 - HB2 LEU 65 far 0 76 0 - 7.9-9.2 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 5 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 HB3 LEU 89 - QD1 LEU 65 far 0 87 0 - 6.4-7.5 HB3 LEU 93 - QD1 LEU 65 far 0 87 0 - 7.4-8.3 HB3 LEU 86 - QD1 LEU 65 far 0 95 0 - 8.9-10.2 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 6 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 100 100 1.9-3.0 3.1=100 HB2 LEU 93 - QD1 LEU 65 far 0 92 0 - 6.5-8.4 HB3 GLU 113 - QD1 LEU 65 far 0 65 0 - 8.2-9.4 QB ARG 46 - QD1 LEU 65 far 0 81 0 - 8.4-9.4 HB2 GLU 53 - QD1 LEU 65 far 0 63 0 - 8.5-9.6 HG LEU 118 - QD1 LEU 65 far 0 97 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 2 out of 5 assignments used, quality = 1.00: HB2 PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.5-3.2 2.5/281=77, 1.8/2370=76, 2014=70, ~283=42...(13) HB2 PHE 47 + QD2 LEU 65 OK 49 89 58 97 3.5-4.5 2.4/2404=70, 3.0/2379=46, 4.4/319=43, ~2398=29...(7) QD ARG 46 - QD2 LEU 65 far 0 100 0 - 5.4-9.2 HD2 ARG 70 - QD2 LEU 65 far 0 63 0 - 8.3-10.4 HA LEU 73 - QD2 LEU 65 far 0 81 0 - 10.0-11.7 Violated in 0 structures by 0.00 A. Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.76 A increased from 4.23 A): 1 out of 4 assignments used, quality = 0.76: HB3 PHE 92 + QD2 LEU 65 OK 76 76 100 100 3.8-4.8 3.0/3229=67, 2.4/2402=63, ~2395=62, ~2394=56...(16) HB2 PHE 92 - QD2 LEU 65 far 3 63 5 - 4.8-6.0 HD2 ARG 66 - QD2 LEU 65 far 0 92 0 - 6.9-8.6 HB2 CYS 49 - QD2 LEU 65 far 0 99 0 - 7.1-8.2 Violated in 1 structures by 0.00 A. Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 62 + QD1 LEU 65 OK 99 99 100 100 2.0-2.7 2261=89, 147/2368=47, 2374/2.1=46, 147/2395=46...(21) QD1 LEU 73 - QD1 LEU 65 far 0 95 0 - 7.1-8.4 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 5 assignments used, quality = 0.99: HG LEU 65 + QD1 LEU 65 OK 99 99 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD1 LEU 65 far 0 90 0 - 6.6-7.3 QG2 VAL 119 - QD1 LEU 65 far 0 100 0 - 6.6-7.5 QD2 LEU 87 - QD1 LEU 65 far 0 90 0 - 7.1-8.0 Violated in 0 structures by 0.00 A. Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 1 out of 5 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 - 5.4-8.0 QD2 LEU 89 - HG LEU 65 far 0 89 0 - 6.9-9.3 QD1 LEU 84 - HG LEU 65 far 0 92 0 - 7.7-9.4 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 4 assignments used, quality = 0.95: QG1 VAL 88 + HB3 LEU 65 OK 95 96 100 99 2.0-3.3 3146/1.8=88, 945/943=49, 2262/2367=37, 2762/315=36...(11) QD2 LEU 86 - HB3 LEU 65 far 0 60 0 - 8.9-10.9 QD1 LEU 93 - HB3 LEU 65 far 0 90 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 1 out of 3 assignments used, quality = 0.86: QG1 VAL 88 + HB2 LEU 65 OK 86 87 100 99 2.0-3.0 2364/1.8=75, 3146=68, 945/4.6=40, 2262/2366=33...(10) QD1 LEU 93 - HB2 LEU 65 far 0 97 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 LEU 65 OK 100 100 100 100 3.1-4.5 2261/3.1=88, 2367/1.8=79, 2262/3146=72, 2374/3.1=69...(13) QD1 LEU 73 - HB2 LEU 65 far 0 100 0 - 5.9-8.3 Violated in 0 structures by 0.00 A. Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 1 out of 4 assignments used, quality = 0.98: QD2 LEU 62 + HB3 LEU 65 OK 98 98 100 100 3.1-4.7 2261/3.1=87, 2366/1.8=80, 2262/2364=76, 2375/3.0=67...(11) QD1 LEU 73 - HB3 LEU 65 far 0 100 0 - 6.1-7.3 HB3 ARG 44 - HB3 LEU 65 far 0 87 0 - 9.4-12.2 Violated in 0 structures by 0.00 A. Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 1 out of 8 assignments used, quality = 0.98: HA LEU 62 + QD1 LEU 65 OK 98 99 100 100 1.7-2.1 147/2361=51, 2369/2.1=47, 203/936=47, 3.0/887=45...(17) HA ARG 66 - QD1 LEU 65 far 0 97 0 - 5.5-5.9 HA GLU 113 - QD1 LEU 65 far 0 98 0 - 6.1-7.3 HD3 PRO 112 - QD1 LEU 65 far 0 89 0 - 6.6-7.8 HA LEU 84 - QD1 LEU 65 far 0 68 0 - 7.3-8.1 HA2 GLY 94 - QD1 LEU 65 far 0 100 0 - 8.1-8.5 HD2 PRO 97 - QD1 LEU 65 far 0 60 0 - 8.6-9.3 HD3 PRO 58 - QD1 LEU 65 far 0 68 0 - 8.8-9.3 Violated in 0 structures by 0.00 A. Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.88 A increased from 4.11 A): 1 out of 6 assignments used, quality = 0.95: HA LEU 62 + QD2 LEU 65 OK 95 95 100 100 3.7-4.7 2368/2.1=93, 2380/2.1=68, 203/937=66, 147/2374=59...(16) HA ARG 66 - QD2 LEU 65 far 0 99 0 - 5.6-5.9 HD3 PRO 112 - QD2 LEU 65 far 0 96 0 - 7.9-9.3 HA2 GLY 94 - QD2 LEU 65 far 0 99 0 - 8.1-9.4 HA GLU 113 - QD2 LEU 65 far 0 100 0 - 8.6-9.6 HD2 PRO 97 - QD2 LEU 65 far 0 73 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD2 LEU 65 OK 100 100 100 100 1.9-3.0 2.5/281=76, 2011=70, 1.8/2014=61, ~283=41...(12) HB2 CYS 69 - QD2 LEU 65 far 0 96 0 - 4.5-6.2 HD3 ARG 44 - QD2 LEU 65 far 0 100 0 - 7.8-10.4 Violated in 0 structures by 0.00 A. Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 1 out of 5 assignments used, quality = 0.78: HB3 LEU 65 + QD2 LEU 65 OK 78 78 100 100 2.1-3.1 3.1=100 HB3 LEU 62 - QD2 LEU 65 far 0 95 0 - 5.6-6.8 HB3 LEU 89 - QD2 LEU 65 far 0 99 0 - 7.1-8.8 HB3 LEU 86 - QD2 LEU 65 far 0 97 0 - 8.6-10.1 Violated in 0 structures by 0.00 A. Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 1 out of 5 assignments used, quality = 0.96: HG LEU 65 + QD2 LEU 65 OK 96 96 100 100 2.1-2.1 2.1=100 QD2 LEU 68 - QD2 LEU 65 far 0 81 0 - 4.7-5.5 QD2 LEU 87 - QD2 LEU 65 far 0 97 0 - 6.5-7.6 QG2 VAL 119 - QD2 LEU 65 far 0 99 0 - 8.4-9.2 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 6 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 100 100 2.0-2.1 2.1=100 QD1 LEU 87 - QD2 LEU 65 far 0 97 0 - 5.1-6.2 QD2 LEU 89 - QD2 LEU 65 far 0 96 0 - 6.3-7.8 QD1 LEU 84 - QD2 LEU 65 far 0 97 0 - 6.9-7.9 QD2 LEU 45 - QD2 LEU 65 far 0 83 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 4.76 A increased from 3.81 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QD2 LEU 65 OK 100 100 100 100 4.2-4.8 2261/2.1=96, 2375/2.1=63, 2366/3.1=59, 147/2369=55...(18) QD1 LEU 73 - QD2 LEU 65 far 0 99 0 - 6.2-7.8 HB3 ARG 44 - QD2 LEU 65 far 0 99 0 - 8.0-9.7 Violated in 2 structures by 0.00 A. Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 5.06 A increased from 4.50 A): 1 out of 3 assignments used, quality = 0.98: QD2 LEU 62 + HG LEU 65 OK 98 98 100 100 3.9-4.9 2261/2.1=97, 2374/2.1=76, 2367/3.0=68, 2366/3.0=68...(12) QD1 LEU 73 - HG LEU 65 far 0 100 0 - 6.9-9.7 Violated in 0 structures by 0.00 A. Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 1 out of 5 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 89 - HG LEU 65 far 0 97 0 - 7.8-11.0 HB3 LEU 93 - HG LEU 65 far 0 71 0 - 9.0-12.2 HB3 LEU 86 - HG LEU 65 far 0 99 0 - 9.5-12.8 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 4 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 100 100 2.2-2.9 3.0=100 QB ARG 46 - HG LEU 65 far 0 65 0 - 8.1-9.6 HB2 LEU 93 - HG LEU 65 far 0 81 0 - 8.2-12.2 QB ARG 70 - HG LEU 65 far 0 65 0 - 8.4-9.6 Violated in 0 structures by 0.00 A. Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 68 + HA LEU 65 OK 95 97 100 98 1.9-3.8 2485=95, 2511/2386=27, 2513/6.3=16, 2499/6.8=14...(7) Violated in 1 structures by 0.00 A. Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 1 out of 1 assignment used, quality = 0.92: HA PHE 47 + QD2 LEU 65 OK 92 100 100 92 3.4-4.3 101/2404=69, 5.6/319=43, 3.0/2359=25, 7.2/291=24 Violated in 0 structures by 0.00 A. Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 1 out of 5 assignments used, quality = 0.95: HA LEU 62 + HG LEU 65 OK 95 95 100 100 3.7-4.7 2368/2.1=97, 2369/2.1=84, 203/935=71, 4.0/2375=61...(14) HA ARG 66 - HG LEU 65 far 0 99 0 - 6.1-6.5 HD3 PRO 112 - HG LEU 65 far 0 96 0 - 8.1-11.4 HA GLU 113 - HG LEU 65 far 0 100 0 - 9.0-10.8 HA2 GLY 94 - HG LEU 65 far 0 99 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 65 OK 100 100 100 100 1.9-3.7 315=97, 2.2/302=84, 319/3.1=83, 2397/3.1=76...(17) H GLU 67 + HB3 LEU 65 OK 77 93 83 100 4.8-5.2 954=73, 209/943=70, 957/3.1=50, 952/5.8=42...(13) HH2 TRP 72 - HB3 LEU 65 far 0 73 0 - 8.1-10.3 H TRP 72 - HB3 LEU 65 far 0 63 0 - 8.7-10.0 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 2 assignments used, quality = 0.95: H LEU 65 + HB3 LEU 65 OK 95 95 100 100 2.3-3.6 933=95, 930/1.8=82, 2400/3.1=56, 2408/3.1=54...(19) HE ARG 44 - HB3 LEU 65 far 0 98 0 - 9.0-15.0 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 3 assignments used, quality = 1.00: H GLU 67 + HB2 LEU 65 OK 97 99 98 100 4.5-5.3 954/1.8=76, 209/4.6=68, 957/3.1=57, 952/5.8=49...(13) QE PHE 47 + HB2 LEU 65 OK 96 96 100 100 1.8-4.0 315/1.8=93, 319/3.1=84, 317/3.0=73, 2397/3.1=72...(15) HH2 TRP 72 - HB2 LEU 65 far 0 89 0 - 8.3-10.9 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 1 assignment used, quality = 0.95: H LEU 65 + HB2 LEU 65 OK 95 95 100 100 2.2-3.6 930=94, 933/1.8=75, 2400/3.1=56, 2408/3.1=54...(18) 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 1 assignment used, quality = 0.00: QD PHE 92 + HA LEU 65 far 0 81 0 - 7.0-7.8 Violated in 20 structures by 2.29 A. Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + HA LEU 65 OK 98 98 100 100 2.2-2.8 102=74, 2404/793=71, 302/3.0=67, 306/2485=49...(10) 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 3 assignments used, quality = 1.00: QE PHE 47 + HA LEU 65 OK 100 100 100 100 2.7-3.7 315/3.0=75, 2.2/2386=75, 319/793=74, 2397/3.7=64...(8) H GLU 67 + HA LEU 65 OK 82 83 100 99 3.8-4.0 210/3.6=63, 954/3.0=45, 952/5.5=37, 214/5.4=36...(15) H TRP 72 - HA LEU 65 far 0 78 0 - 8.0-8.6 Violated in 0 structures by 0.00 A. Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.94: H LEU 65 + HA LEU 65 OK 76 76 100 100 2.8-2.9 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 100 100 3.5-3.6 3.6=100 HE ARG 44 - HA LEU 65 far 0 85 0 - 9.3-14.0 Violated in 0 structures by 0.00 A. Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 2 out of 3 assignments used, quality = 0.97: H GLN 64 + HB2 LEU 65 OK 87 99 88 100 4.3-5.9 201/930=91, 208/4.6=65, 6.7=51, 2399/3.1=43...(13) H LEU 62 + HB2 LEU 65 OK 79 90 88 100 4.7-7.0 887/3.1=72, 2313/2366=66, ~2368=51, 886/2365=51...(13) H LEU 93 - HB2 LEU 65 far 0 100 0 - 7.7-8.6 Violated in 2 structures by 0.03 A. Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.50 A increased from 5.31 A): 0 out of 3 assignments used, quality = 0.00: H GLN 64 + HB3 LEU 65 far 12 99 13 - 4.4-6.0 H LEU 62 + HB3 LEU 65 far 9 90 10 - 5.2-7.0 H LEU 93 + HB3 LEU 65 far 0 100 0 - 7.5-8.6 Violated in 7 structures by 0.01 A. Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 47 + HG LEU 65 OK 100 100 100 100 1.9-4.4 319/2.1=99, 2397/2.1=96, 315/3.0=88, 317=78...(13) H GLU 67 - HG LEU 65 far 0 83 0 - 5.6-6.9 H TRP 72 - HG LEU 65 far 0 78 0 - 9.7-11.2 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 3 assignments used, quality = 0.67: H GLN 64 + HG LEU 65 OK 45 99 45 100 4.1-6.4 201/935=82, 208/5.6=56, 6.3/166=51, 2399/2.1=50...(15) H LEU 62 + HG LEU 65 OK 41 90 45 100 5.2-7.1 887/2.1=84, 3.0/2380=74, 3.6/1599=68, 2313/2375=67...(14) H LEU 93 - HG LEU 65 far 0 100 0 - 6.2-8.9 Violated in 10 structures by 0.16 A. Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.44 A increased from 4.18 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + HG LEU 65 OK 89 89 100 100 2.3-4.3 935=89, 2400/2.1=84, 2408/2.1=81, 3.0/166=73...(16) HE ARG 44 - HG LEU 65 far 0 95 0 - 9.5-15.7 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 5 assignments used, quality = 1.00: HA PHE 92 + QD1 LEU 65 OK 100 100 100 100 2.5-3.1 3230=95, 3.0/1170=47, 3.7/2395=40, 3229/2.1=37...(20) HA GLN 91 - QD1 LEU 65 far 0 85 0 - 4.8-5.4 HA PRO 112 - QD1 LEU 65 far 0 98 0 - 5.2-6.0 HA ARG 46 - QD1 LEU 65 far 0 99 0 - 9.7-10.5 HB3 SER 111 - QD1 LEU 65 far 0 100 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 1 out of 3 assignments used, quality = 0.91: QD PHE 92 + QD1 LEU 65 OK 91 92 100 100 2.5-2.9 3.7/2394=47, 149=41, 2.4/3233=40, 147/2361=38...(18) H LEU 96 - QD1 LEU 65 far 0 100 0 - 6.4-7.4 HE22 GLN 59 - QD1 LEU 65 far 0 85 0 - 8.3-9.3 Violated in 0 structures by 0.00 A. Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD1 LEU 65 OK 100 100 100 100 2.8-3.5 284=100, 281/2.1=79, 283/2.1=75, 2.2/271=63...(16) QE PHE 92 - QD1 LEU 65 far 0 76 0 - 4.1-4.6 HD2 HIS 51 - QD1 LEU 65 far 0 97 0 - 7.7-8.8 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 3 assignments used, quality = 1.00: QE PHE 47 + QD1 LEU 65 OK 100 100 100 100 3.5-4.1 319/2.1=80, 317/2.1=61, 315/3.1=59, 318=53...(16) H GLU 67 - QD1 LEU 65 far 0 83 0 - 5.6-6.0 H TRP 72 - QD1 LEU 65 far 0 78 0 - 9.9-10.6 Violated in 1 structures by 0.00 A. Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 5.23 A increased from 4.18 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD1 LEU 65 OK 98 98 100 100 4.4-5.0 2404/2.1=99, 2.2/2397=96, 302/3.1=81, 102/3.7=76...(13) Violated in 0 structures by 0.00 A. Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 2 out of 4 assignments used, quality = 1.00: H GLN 64 + QD1 LEU 65 OK 96 99 98 100 3.6-4.4 201/936=65, 208/946=48, 180/906=43, 2407/2.1=29...(18) H LEU 62 + QD1 LEU 65 OK 90 90 100 100 3.5-3.9 887=71, 3.0/2368=70, 3.6/1598=62, 2313/2361=59...(17) H LEU 93 - QD1 LEU 65 far 0 100 0 - 4.8-5.5 HE1 HIS 51 - QD1 LEU 65 far 0 78 0 - 8.8-10.0 Violated in 0 structures by 0.00 A. Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD1 LEU 65 OK 89 89 100 100 2.4-3.2 936=88, 2408/2.1=68, 2393/2.1=58, 930/3.1=58...(20) HE ARG 44 - QD1 LEU 65 far 0 95 0 - 9.6-13.8 Violated in 0 structures by 0.00 A. Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + QD1 LEU 65 OK 99 99 100 100 2.7-3.6 1170=98, 3.0/2394=75, 1171/2.1=51, 4.5/2395=48...(16) Violated in 0 structures by 0.00 A. Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 5.18 A increased from 4.14 A): 1 out of 2 assignments used, quality = 0.92: QD PHE 92 + QD2 LEU 65 OK 92 92 100 100 4.4-5.0 2395/2.1=99, 2.4/2360=82, 3.7/3229=68, 147/2374=61...(15) H LEU 96 - QD2 LEU 65 far 0 100 0 - 7.0-8.4 Violated in 0 structures by 0.00 A. Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 1 out of 3 assignments used, quality = 1.00: QD PHE 50 + QD2 LEU 65 OK 100 100 100 100 2.4-2.8 281=100, 283/2.1=77, 284/2.1=76, 2.5/2370=64...(17) QE PHE 92 - QD2 LEU 65 far 0 76 0 - 6.0-6.7 HD2 HIS 51 - QD2 LEU 65 far 0 97 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 1 out of 1 assignment used, quality = 0.98: QD PHE 47 + QD2 LEU 65 OK 98 98 100 100 2.1-2.7 303=90, 2.2/319=68, 302/3.1=44, 102/3.7=41...(16) Violated in 0 structures by 0.00 A. Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 47 + QD2 LEU 65 OK 100 100 100 100 2.0-3.0 319=100, 2.2/2404=70, 2397/2.1=63, 2.2/291=53...(18) H GLU 67 - QD2 LEU 65 far 0 83 0 - 4.9-6.0 H TRP 72 - QD2 LEU 65 far 0 78 0 - 8.1-8.9 HZ2 TRP 72 - QD2 LEU 65 far 0 100 0 - 8.9-10.4 Violated in 0 structures by 0.00 A. Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 2 out of 4 assignments used, quality = 0.93: H HIS 51 + QD2 LEU 65 OK 90 90 100 100 4.8-5.4 4.4/281=81, 4.6/2370=72, 76/272=71, 3.6/2035=70...(7) H ALA 63 + QD2 LEU 65 OK 28 95 30 100 5.2-7.0 906/2.1=82, 3.6/2369=71, 202/937=69, 4.8/2374=58...(9) H GLU 90 - QD2 LEU 65 far 0 99 0 - 6.1-7.9 H THR 56 - QD2 LEU 65 far 0 71 0 - 9.8-10.9 Violated in 0 structures by 0.00 A. Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.50 A increased from 5.13 A): 2 out of 5 assignments used, quality = 0.98: H GLN 64 + QD2 LEU 65 OK 95 100 95 100 3.7-5.8 181/2408=88, 208/947=64, 6.3/793=54, 6.9=50...(16) H LEU 62 + QD2 LEU 65 OK 51 98 53 100 5.0-6.4 887/2.1=92, 3.0/2369=80, 882/1597=77, 888/2374=69...(16) H LEU 93 - QD2 LEU 65 far 2 100 3 - 5.6-6.9 H LEU 45 - QD2 LEU 65 far 0 87 0 - 8.3-9.5 HE1 HIS 51 - QD2 LEU 65 far 0 60 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 1 out of 2 assignments used, quality = 0.89: H LEU 65 + QD2 LEU 65 OK 89 89 100 100 2.2-4.0 937=81, 2400/2.1=74, 3.0/793=72, 2393/2.1=62...(17) HE ARG 44 - QD2 LEU 65 far 0 95 0 - 7.2-12.2 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 1 assignment used, quality = 0.99: H PHE 92 + QD2 LEU 65 OK 99 99 100 100 3.4-4.8 1171=99, 1170/2.1=98, 3.0/3229=77, ~2394=67...(16) Violated in 0 structures by 0.00 A. Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 100 100 2.0-2.1 2.1=100 HB2 LYS 80 - QG ARG 66 far 0 92 0 - 6.0-9.0 HG2 GLN 91 - QG ARG 66 far 0 83 0 - 8.5-10.6 Violated in 0 structures by 0.00 A. Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.99 A increased from 4.20 A): 1 out of 2 assignments used, quality = 1.00: QG2 VAL 88 + QG ARG 66 OK 100 100 100 100 3.9-5.0 2425/2.1=97, 2429/3.3=87, 944/942=76, 2.1/2412=73...(8) Violated in 1 structures by 0.00 A. Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 5.18 A increased from 4.60 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QG ARG 66 OK 100 100 100 100 3.9-5.0 3147/2.1=98, 2430/3.3=81, 2.1/2411=81, 945/942=77...(10) QD2 LEU 86 - QG ARG 66 far 0 92 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.50 A increased from 5.28 A): 1 out of 5 assignments used, quality = 0.97: QD1 LEU 65 + QG ARG 66 OK 97 100 98 100 5.0-5.7 946/942=81, 957/4.2=58, 6.7=55, 2427/2.1=53...(10) QD1 LEU 84 - QG ARG 66 poor 19 96 20 - 4.9-6.6 QD1 LEU 87 - QG ARG 66 far 0 96 0 - 6.2-7.9 QD2 LEU 89 - QG ARG 66 far 0 93 0 - 8.5-10.1 Violated in 3 structures by 0.02 A. Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 1 out of 3 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 92 - QG ARG 66 far 0 97 0 - 7.4-8.7 HB3 PHE 47 - QG ARG 66 far 0 99 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 1 out of 4 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 66 far 0 73 0 - 7.5-8.0 HE2 LYS 80 - QG ARG 66 far 0 97 0 - 7.9-10.9 HB2 PHE 92 - QG ARG 66 far 0 97 0 - 8.6-10.1 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 5 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 100 100 3.3-3.3 3.3=100 HA LEU 62 - QG ARG 66 far 4 78 5 - 4.2-5.1 HA GLU 113 - QG ARG 66 far 0 100 0 - 7.3-9.0 HA LYS 80 - QG ARG 66 far 0 95 0 - 7.5-9.3 HD3 PRO 112 - QG ARG 66 far 0 100 0 - 8.6-10.5 Violated in 0 structures by 0.00 A. Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 2 out of 3 assignments used, quality = 1.00: HA ALA 63 + QG ARG 66 OK 99 100 100 99 1.9-2.6 2422/2.5=76, 213/942=75, 2421/2.5=74, 8.3/2413=20 HA GLN 64 + QG ARG 66 OK 71 76 100 94 3.8-4.5 214/4.2=63, 6.7/942=38, 6.1/2413=34, 8.1=24...(7) HA GLU 85 - QG ARG 66 far 0 73 0 - 7.2-8.9 Violated in 0 structures by 0.00 A. Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 100 100 2.0-2.7 3.3=100 HB2 LYS 80 - HD3 ARG 66 far 0 92 0 - 5.8-9.4 HB2 LYS 80 - HD2 ARG 78 far 0 60 0 - 9.0-10.1 Violated in 0 structures by 0.00 A. Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 1 out of 7 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 - HD3 ARG 66 far 0 60 0 - 6.8-10.8 QG ARG 74 - HD2 ARG 78 far 0 68 0 - 8.3-10.4 HG2 LYS 80 - HD2 ARG 78 far 0 35 0 - 8.5-10.4 QG ARG 74 - HD3 ARG 66 far 0 99 0 - 9.4-13.0 QB ALA 43 - HD3 ARG 66 far 0 90 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 1 out of 5 assignments used, quality = 0.96: HA ALA 63 + HD3 ARG 66 OK 96 100 100 96 2.6-4.1 2422/1.8=81, 213/2439=54, 2418/2.5=39, ~2806=15 HA GLN 64 - HD3 ARG 66 far 2 87 3 - 5.1-7.5 HA GLU 85 - HD3 ARG 66 far 0 60 0 - 7.2-10.8 HA ARG 74 - HD2 ARG 78 far 0 34 0 - 8.6-9.9 HA ARG 74 - HD3 ARG 66 far 0 57 0 - 9.2-13.1 Violated in 0 structures by 0.00 A. Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 1 out of 5 assignments used, quality = 0.94: HA ALA 63 + HD2 ARG 66 OK 94 100 100 94 2.0-4.1 2421/1.8=78, 213/2441=52, 2418/2.5=38, 2.1/2806=9 HA GLN 64 - HD2 ARG 66 far 2 87 3 - 4.6-6.5 HA GLU 85 - HD2 ARG 66 far 0 60 0 - 8.5-11.1 HA ARG 74 - HD2 ARG 78 far 0 32 0 - 8.6-9.9 HA ARG 74 - HD2 ARG 66 far 0 57 0 - 9.2-13.2 Violated in 0 structures by 0.00 A. Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 100 100 2.1-3.3 3.3=100 HB2 LYS 80 - HD2 ARG 66 far 0 92 0 - 6.3-10.6 HB2 LYS 80 - HD2 ARG 78 far 0 57 0 - 9.0-10.1 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 7 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 66 far 0 60 0 - 7.8-11.9 QG ARG 74 - HD2 ARG 78 far 0 66 0 - 8.3-10.4 HG2 LYS 80 - HD2 ARG 78 far 0 34 0 - 8.5-10.4 QB ALA 43 - HD2 ARG 66 far 0 90 0 - 8.9-11.9 QG ARG 74 - HD2 ARG 66 far 0 99 0 - 9.1-13.2 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 2 assignments used, quality = 1.00: QG2 VAL 88 + QB ARG 66 OK 100 100 100 100 2.1-3.7 2429/2.5=70, 2.1/3147=68, 3145=68, 944/941=55...(10) Violated in 0 structures by 0.00 A. Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 1 out of 3 assignments used, quality = 1.00: QG1 VAL 88 + QB ARG 66 OK 100 100 100 100 2.6-3.8 3147=100, 2.1/2425=72, 2430/2.5=59, 945/941=55...(12) QD2 LEU 86 - QB ARG 66 far 0 92 0 - 7.8-10.0 Violated in 1 structures by 0.00 A. Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 5.24 A increased from 4.41 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QB ARG 66 OK 100 100 100 100 4.9-5.4 946/941=84, 2413/2.1=72, 5.8=72, 957/952=56...(10) QD1 LEU 84 + QB ARG 66 OK 57 96 100 59 4.0-5.2 2431/2.5=59 QD1 LEU 87 - QB ARG 66 far 7 96 8 - 4.8-6.8 QD2 LEU 89 - QB ARG 66 far 0 93 0 - 7.6-8.9 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 3 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 100 100 2.0-2.7 3.3=100 HB3 PHE 92 - QB ARG 66 far 0 97 0 - 6.8-7.9 HB3 PHE 47 - QB ARG 66 far 0 99 0 - 9.2-10.1 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 4 assignments used, quality = 0.98: QG2 VAL 88 + HA ARG 66 OK 98 100 100 99 2.1-2.8 2425/2.5=52, 2.1/2430=50, 944/3.0=45, ~3147=29...(11) QG2 VAL 88 - HA GLU 113 far 0 57 0 - 6.8-7.6 QG1 VAL 119 - HA GLU 113 far 0 38 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HA ARG 66 OK 100 100 100 100 3.3-4.1 2.1/2429=86, 3147/2.5=71, 945/3.0=62, ~2425=43...(12) QG1 VAL 88 - HA GLU 113 far 0 58 0 - 4.7-5.4 QD2 LEU 118 - HA GLU 113 far 0 53 0 - 6.7-6.8 QD1 LEU 118 - HA GLU 113 far 0 31 0 - 7.7-7.9 QD2 LEU 86 - HA ARG 66 far 0 92 0 - 8.0-10.1 QG2 ILE 100 - HA GLU 113 far 0 57 0 - 9.6-10.0 Violated in 3 structures by 0.01 A. Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 4.74 A increased from 3.99 A): 2 out of 8 assignments used, quality = 0.71: QD1 LEU 84 + HA ARG 66 OK 62 96 100 65 3.7-4.7 3002/2546=42, 2560/2541=22, 2427/2.5=22 QD1 LEU 87 + HA ARG 66 OK 24 96 35 72 4.1-5.9 6.6/2429=35, 6.6/2430=33, 2560/2541=20, 2563/2546=19 QD1 LEU 65 - HA ARG 66 far 0 100 0 - 5.5-5.9 QD2 LEU 89 - HA GLU 113 far 0 49 0 - 5.9-6.1 QD1 LEU 65 - HA GLU 113 far 0 58 0 - 6.1-7.3 QD2 LEU 89 - HA ARG 66 far 0 93 0 - 8.5-9.7 QD1 LEU 87 - HA GLU 113 far 0 51 0 - 9.8-10.7 Violated in 0 structures by 0.00 A. Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 100 100 2.0-2.5 4.2=100 QE PHE 47 - QG ARG 66 far 0 87 0 - 6.4-7.0 Violated in 0 structures by 0.00 A. Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD3 ARG 66 far 0 89 0 - 9.5-12.1 Violated in 20 structures by 5.98 A. Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 1 out of 2 assignments used, quality = 0.98: H GLU 67 + HD3 ARG 66 OK 98 98 100 100 3.1-5.2 953/2.5=93, 952/3.3=89, 949/1.8=89, 209/2439=72...(13) QE PHE 47 - HD3 ARG 66 far 0 63 0 - 7.4-9.8 Violated in 0 structures by 0.00 A. Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 1 assignment used, quality = 0.00: HE22 GLN 64 + HD2 ARG 66 far 0 89 0 - 8.4-11.5 Violated in 20 structures by 4.78 A. Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 1 out of 3 assignments used, quality = 1.00: H GLU 67 + HD2 ARG 66 OK 100 100 100 100 3.1-5.0 953/2.5=95, 952/3.3=91, 949=89, 2434/1.8=81...(12) QE PHE 47 - HD2 ARG 66 far 0 76 0 - 8.5-9.8 HZ2 TRP 72 - HD2 ARG 78 far 0 37 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 1 out of 3 assignments used, quality = 1.00: H GLU 67 + QB ARG 66 OK 100 100 100 100 3.5-3.6 952=98, 209/941=69, 953/2.1=67, 949/3.3=39...(19) QE PHE 47 - QB ARG 66 far 0 76 0 - 5.4-6.5 HH2 TRP 72 - QB ARG 66 far 0 99 0 - 9.5-11.2 Violated in 0 structures by 0.00 A. Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 100 100 3.4-3.5 3.6=100 QE PHE 47 - HA ARG 66 far 2 76 3 - 4.5-5.6 HH2 TRP 72 - HA ARG 66 far 0 99 0 - 8.8-10.3 QE PHE 47 - HA GLU 113 far 0 37 0 - 10.0-11.0 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 3 assignments used, quality = 1.00: H ARG 66 + HD3 ARG 66 OK 100 100 100 100 3.2-4.9 942/2.5=95, 941/3.3=93, 940/1.8=85, 213/2421=59...(9) H GLU 81 - HD3 ARG 66 far 0 65 0 - 7.5-10.4 H GLU 81 - HD2 ARG 78 far 0 39 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + HD3 ARG 66 far 0 57 0 - 7.8-10.6 Violated in 20 structures by 5.07 A. Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 1 out of 3 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 66 OK 97 97 100 100 3.8-4.6 942/2.5=91, 941/3.3=90, 940=85, 2439/1.8=78...(10) H GLU 81 - HD2 ARG 66 far 0 78 0 - 7.4-11.9 H GLU 81 - HD2 ARG 78 far 0 46 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QG ARG 66 OK 97 97 100 100 2.1-2.4 4.3=100 H GLU 81 - QG ARG 66 far 0 78 0 - 7.3-10.1 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 3 assignments used, quality = 0.97: H ARG 66 + HA ARG 66 OK 97 97 100 100 2.7-2.8 3.0=100 H GLU 81 - HA ARG 66 far 0 78 0 - 7.6-9.2 H ARG 66 - HA GLU 113 far 0 53 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.75: H LEU 68 + HA ARG 66 OK 51 99 58 91 4.2-4.9 963/3.6=60, 973/5.5=35, 6.9=21, 2477/7.0=17...(9) H ALA 116 + HA GLU 113 OK 48 48 100 100 3.5-3.8 2.9/1623=73, 975=65, 565/567=44, 634/2.9=42...(15) H LEU 89 - HA ARG 66 far 0 95 0 - 6.5-8.0 H LEU 89 - HA GLU 113 far 0 50 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H ARG 66 + QB ARG 66 OK 97 97 100 100 2.2-2.5 3.3=100 H GLU 81 - QB ARG 66 far 0 78 0 - 6.2-8.1 Violated in 0 structures by 0.00 A. Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 1 assignment used, quality = 0.00: H VAL 88 + QB ARG 66 far 0 57 0 - 5.2-7.1 Violated in 20 structures by 1.82 A. Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 1 assignment used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 QB GLN 71 - HG3 GLU 67 far 0 85 0 - 3.6-5.7 HB3 GLN 64 - HG3 GLU 67 far 0 85 0 - 5.1-6.3 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 2 assignments used, quality = 0.97: QD2 LEU 68 + HG3 GLU 67 OK 97 99 98 100 3.2-5.3 2457/1.8=82, 281/268=61, 282/270=59, ~2458=54...(13) HG LEU 65 - HG3 GLU 67 far 0 100 0 - 6.8-9.8 Violated in 1 structures by 0.01 A. Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLU 67 OK 99 99 100 99 3.3-4.5 3.5/270=69, 3.5/268=66, 2455/1.8=59, ~2473=43...(9) HG2 GLN 64 - HG3 GLU 67 far 0 93 0 - 6.7-7.9 HA ARG 44 - HG3 GLU 67 far 0 81 0 - 9.1-10.9 QB PRO 40 - HG3 GLU 67 far 0 73 0 - 9.4-11.5 Violated in 3 structures by 0.01 A. Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.96 A increased from 4.41 A): 1 out of 3 assignments used, quality = 0.99: HA GLN 64 + HG3 GLU 67 OK 99 100 100 99 3.9-5.1 2454/1.8=91, 214/2468=64, 2466/2.5=46, 8.1/2459=21 HA ALA 63 - HG3 GLU 67 far 0 87 0 - 6.7-8.2 HA ARG 74 - HG3 GLU 67 far 0 95 0 - 9.5-10.7 Violated in 2 structures by 0.01 A. Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 1 out of 3 assignments used, quality = 0.95: HA GLN 64 + HG2 GLU 67 OK 95 100 100 95 2.8-3.8 2453/1.8=62, 214/950=58, 2466/2.5=43, 3.6/2478=40 HA ALA 63 - HG2 GLU 67 far 0 76 0 - 5.0-7.1 HA PHE 50 - HG2 GLU 67 far 0 89 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 5.31 A increased from 4.25 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 71 + HG2 GLU 67 OK 99 99 100 100 4.7-5.4 2452/1.8=95, 3.5/2473=82, 3.5/2471=68, ~270=62...(11) HG2 GLN 64 - HG2 GLU 67 far 2 93 3 - 5.6-6.6 HA ARG 44 - HG2 GLU 67 far 0 81 0 - 8.7-10.5 Violated in 1 structures by 0.00 A. Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.92 A increased from 4.63 A): 1 out of 4 assignments used, quality = 0.86: QG ARG 66 + HG2 GLU 67 OK 86 89 98 100 2.7-5.1 2462/2.5=93, 953/950=71, 2459/1.8=66, 6.6/2478=30...(12) QB ALA 63 - HG2 GLU 67 far 2 71 3 - 4.8-6.7 QG ARG 74 - HG2 GLU 67 far 0 96 0 - 9.4-10.4 Violated in 3 structures by 0.02 A. Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 1 out of 3 assignments used, quality = 0.97: QD2 LEU 68 + HG2 GLU 67 OK 97 99 98 100 3.2-5.2 2451/1.8=78, 2.1/2458=68, 2534/2477=57, 282/2473=55...(13) HG LEU 65 - HG2 GLU 67 far 0 100 0 - 6.2-8.3 Violated in 1 structures by 0.04 A. Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 1 out of 2 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 93 93 100 100 2.7-4.3 2.1/2457=86, ~2451=65, 971/5.2=64, 7.0/950=41...(10) Violated in 0 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 3 assignments used, quality = 0.89: QG ARG 66 + HG3 GLU 67 OK 89 89 100 100 4.3-5.6 2462/2.5=99, 2456/1.8=93, 953/2468=74, 6.0/191=55...(9) QB ALA 63 - HG3 GLU 67 far 0 71 0 - 6.0-7.5 QG ARG 74 - HG3 GLU 67 far 0 96 0 - 8.5-9.8 Violated in 4 structures by 0.01 A. Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 6 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.5 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 69 76 100 92 2.2-2.6 3.0=64, 1765/2465=19, 2226/3.0=18, ~2227=15...(15) HG2 GLU 67 - HB3 GLN 64 far 0 68 0 - 4.0-4.9 HG3 GLU 60 - HB3 GLN 64 far 0 48 0 - 6.2-6.8 HB2 PRO 58 - HB2 GLU 60 far 0 82 0 - 6.7-7.1 HG3 GLU 60 - QB GLU 67 far 0 81 0 - 9.0-10.2 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 8 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 GLN 64 + HB3 GLN 64 OK 41 41 100 100 1.8-1.8 1.8=100 HB2 GLN 64 - QB GLU 67 far 0 71 0 - 4.7-6.5 HG3 GLU 67 - HB3 GLN 64 far 0 67 0 - 5.1-6.3 HB2 GLN 64 - HB2 GLU 60 far 0 66 0 - 7.0-7.7 HG2 PRO 58 - HB2 GLU 60 far 0 97 0 - 7.5-7.8 QG GLU 54 - HB2 GLU 60 far 0 96 0 - 7.9-8.8 HB VAL 119 - HB2 GLU 60 far 0 91 0 - 9.6-10.6 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 8 assignments used, quality = 0.86: QG ARG 66 + QB GLU 67 OK 86 89 100 97 2.7-3.3 953/951=48, 2456/2.5=38, 2459/2.5=28, ~952=25...(14) QB ALA 63 - QB GLU 67 far 0 71 0 - 4.0-5.5 QB ALA 63 - HB2 GLU 60 far 0 66 0 - 4.5-5.2 QB ALA 63 - HB3 GLN 64 far 0 41 0 - 4.8-5.1 QG ARG 66 - HB3 GLN 64 far 0 54 0 - 5.8-6.4 QG ARG 74 - QB GLU 67 far 0 96 0 - 7.6-9.2 QG ARG 66 - HB2 GLU 60 far 0 84 0 - 8.7-9.5 Violated in 1 structures by 0.00 A. Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 0 out of 8 assignments used, quality = 0.00: QD2 LEU 68 + QB GLU 67 far 2 99 3 - 3.1-5.4 HG LEU 65 + HB3 GLN 64 far 0 68 0 - 4.7-7.3 QD2 LEU 68 + HB3 GLN 64 far 0 66 0 - 5.2-6.4 HG LEU 65 + QB GLU 67 far 0 100 0 - 6.3-8.4 QG2 VAL 119 + HB2 GLU 60 far 0 95 0 - 7.3-8.1 HG LEU 65 + HB2 GLU 60 far 0 98 0 - 8.3-11.0 QD2 LEU 87 + QB GLU 67 far 0 71 0 - 9.9-11.0 Violated in 19 structures by 0.28 A. Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 2 out of 4 assignments used, quality = 0.71: QD1 LEU 68 + HB3 GLN 64 OK 59 67 98 91 3.4-4.1 279/276=47, 2499/3.0=42, 2513/4.0=36, 2485/6.0=32 QD1 LEU 68 + QB GLU 67 OK 30 100 30 99 2.7-5.8 971/4.0=58, 2458/2.5=45, 195/5.2=40, ~2457=38...(14) QD1 LEU 68 - HB2 GLU 60 far 0 97 0 - 9.6-10.3 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 9 assignments used, quality = 0.90: QG2 THR 56 + HB2 GLU 60 OK 90 90 100 100 1.9-2.0 1767/1.8=79, 2229/3.0=58, 2231/3.0=58, 894/891=53...(16) QG2 THR 56 - HB3 GLN 64 far 0 60 0 - 6.3-6.7 HB3 LEU 62 - QB GLU 67 far 0 87 0 - 7.2-8.5 HG3 GLN 91 - HB3 GLN 64 far 0 54 0 - 7.8-10.9 HB3 LEU 62 - HB2 GLU 60 far 0 82 0 - 8.0-8.4 HB3 LEU 62 - HB3 GLN 64 far 0 53 0 - 8.5-8.8 QG2 THR 56 - QB GLU 67 far 0 95 0 - 8.5-10.0 HG3 GLN 91 - QB GLU 67 far 0 89 0 - 8.6-11.9 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 11 assignments used, quality = 0.87: 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 61 100 80 77 2.2-4.1 214/951=37, 2454/2.5=35, 2453/2.5=25, 1340=20 HA ALA 63 - QB GLU 67 far 0 76 0 - 4.2-5.9 HA TYR 52 - HB2 GLU 60 far 0 71 0 - 6.3-7.6 HA ALA 63 - HB3 GLN 64 far 0 44 0 - 6.4-6.5 HA PHE 50 - HB3 GLN 64 far 0 54 0 - 6.6-7.5 HA ALA 63 - HB2 GLU 60 far 0 71 0 - 7.6-8.1 HA TYR 52 - HB3 GLN 64 far 0 44 0 - 8.1-9.1 HA GLN 64 - HB2 GLU 60 far 0 97 0 - 8.1-8.5 HA ARG 74 - QB GLU 67 far 0 99 0 - 8.4-9.9 HA PHE 50 - QB GLU 67 far 0 89 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG3 GLU 67 OK 100 100 100 100 1.9-3.7 268=100, 1.7/270=96, 2471/1.8=72, ~2473=69...(9) Violated in 0 structures by 0.00 A. Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.36 A increased from 4.10 A): 1 out of 2 assignments used, quality = 1.00: H GLU 67 + HG3 GLU 67 OK 100 100 100 100 3.1-4.3 951/2.5=94, 950/1.8=92, 4.8=74, 3.0/191=72...(13) QE PHE 47 - HG3 GLU 67 far 0 81 0 - 7.7-9.1 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 2 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLU 67 OK 100 100 100 100 2.2-3.0 270=100, 1.7/268=84, 2473/1.8=81, 3.5/2452=52...(9) H ALA 43 - HG3 GLU 67 far 0 100 0 - 8.8-11.2 Violated in 0 structures by 0.00 A. Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 5.01 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 3.5-4.8 268/1.8=97, 1.7/2473=97, ~270=80, ~2469=73...(9) Violated in 0 structures by 0.00 A. Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 1 out of 2 assignments used, quality = 0.99: H GLU 67 + HG2 GLU 67 OK 99 99 100 100 1.9-3.5 950=99, 951/2.5=87, 2468/1.8=66, 217/2477=42...(14) QE PHE 47 - HG2 GLU 67 far 0 65 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLU 67 OK 100 100 100 100 3.2-4.2 270/1.8=82, ~268=54, 1.7/2471=51, ~2467=44...(9) H ALA 43 - HG2 GLU 67 far 0 99 0 - 9.1-12.2 Violated in 3 structures by 0.01 A. Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 100 100 2.8-2.9 3.0=100 QE PHE 47 - HA GLU 67 far 0 65 0 - 7.7-8.4 H GLU 67 - HA GLU 60 far 0 88 0 - 8.8-9.1 Violated in 0 structures by 0.00 A. Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HG3 GLU 67 OK 99 99 100 100 2.2-3.7 5.2=100 Violated in 0 structures by 0.00 A. Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.83: H LEU 68 + HG2 GLU 67 OK 83 83 100 100 2.0-2.6 5.2=81, 217/950=78, 973/2.5=77, 2534/2457=52...(10) Violated in 0 structures by 0.00 A. Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.50 A increased from 5.25 A): 1 out of 1 assignment used, quality = 0.81: H LEU 65 + HG2 GLU 67 OK 81 90 95 94 4.5-5.8 3.6/2454=81, 6.6/2456=42, 7.4/950=38, 8.7/190=15 Violated in 4 structures by 0.04 A. Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 1 out of 4 assignments used, quality = 1.00: H GLU 67 + QB GLU 67 OK 100 100 100 100 2.1-2.5 951=100, 950/2.5=47, 2468/2.5=34, 217/4.0=33...(18) H GLU 67 - HB3 GLN 64 far 0 67 0 - 5.0-5.7 QE PHE 47 - QB GLU 67 far 0 92 0 - 6.8-8.0 QE PHE 47 - HB3 GLN 64 far 0 57 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.86: H GLN 71 + HA GLU 67 OK 86 89 98 99 3.6-4.2 220=76, 2253/2.5=48, 222/196=46, 5.0/2596=33...(9) H ARG 74 - HA GLU 67 far 0 71 0 - 7.4-8.7 Violated in 0 structures by 0.00 A. Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 5.35 A increased from 4.28 A): 1 out of 3 assignments used, quality = 0.72: H GLN 71 + QB GLU 67 OK 72 78 95 97 4.4-5.4 2481/2.5=89, 2516/5.2=35, 278/6.2=31, 6.9/279=18...(6) H ARG 74 - QB GLU 67 far 0 83 0 - 8.3-9.6 H GLN 71 - HB3 GLN 64 far 0 46 0 - 9.6-10.4 Violated in 3 structures by 0.01 A. Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 1 out of 5 assignments used, quality = 0.67: HB2 PHE 47 + QD2 LEU 68 OK 67 68 100 99 1.8-3.3 1.8/2508=43, 3.0/2487=39, 2.4/2530=39, ~306=30...(15) QD ARG 46 - QD2 LEU 68 far 15 99 15 - 1.8-5.3 HB2 PHE 50 - QD2 LEU 68 far 0 96 0 - 5.3-5.9 HD2 ARG 70 - QD2 LEU 68 far 0 85 0 - 6.0-8.1 HA LEU 73 - QD2 LEU 68 far 0 96 0 - 7.4-9.4 Violated in 1 structures by 0.01 A. Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HB2 PHE 50 + QD1 LEU 68 OK 98 100 100 98 3.0-3.8 2.5/279=73, 2013=63, 1.8/2009=47, 772/778=36...(6) HB2 PHE 47 + QD1 LEU 68 OK 97 97 100 100 1.9-3.5 2.4/2511=67, 2483/2.1=66, 3.0/2486=61, 1.8/2496=48...(12) QD ARG 46 - QD1 LEU 68 far 12 98 13 - 1.8-6.3 HA LEU 73 - QD1 LEU 68 far 0 63 0 - 8.6-11.0 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 3 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=17, 6.8/2499=14...(7) QD PRO 38 - QD1 LEU 68 far 0 100 0 - 8.6-12.3 HA LEU 89 - QD1 LEU 68 far 0 99 0 - 9.3-11.3 Violated in 2 structures by 0.00 A. Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA PHE 47 + QD1 LEU 68 OK 99 99 100 100 1.8-3.0 1975=86, 2487/2.1=53, 3.7/2511=46, 3.0/2512=38...(10) Violated in 0 structures by 0.00 A. Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: HA PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.2-3.9 1975/2.1=79, 3.0/2483=76, 3.0/2508=58, 3.0/2533=54...(10) 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 4 assignments used, quality = 0.88: HG2 GLN 71 + HA LEU 68 OK 88 99 100 89 1.9-4.3 271/2516=61, 2507/196=32, 2452/6.8=27, 2.5/193=25 HA ARG 44 - HA LEU 68 far 0 85 0 - 5.9-6.9 QB PRO 40 - HA LEU 68 far 0 78 0 - 7.4-9.1 HG2 GLN 64 - HA LEU 68 far 0 96 0 - 8.5-9.6 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 3 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 65 - HB3 LEU 68 far 0 99 0 - 4.7-6.2 Violated in 0 structures by 0.00 A. Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 100 100 2.0-3.0 3.1=100 Violated in 0 structures by 0.00 A. Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 1 out of 1 assignment used, quality = 0.98: HB2 LEU 68 + HB3 LEU 68 OK 98 98 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 1 out of 2 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 - 8.3-13.4 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 4 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 ARG 44 - HB2 LEU 68 far 0 92 0 - 6.1-10.1 HG3 ARG 70 - HB2 LEU 68 far 0 97 0 - 7.6-9.9 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 5 assignments used, quality = 0.99: HB3 LEU 68 + HA LEU 68 OK 99 99 100 100 2.3-3.0 3.0=100 HG3 ARG 70 - HA LEU 68 far 0 99 0 - 5.9-8.4 HB2 ARG 44 - HA LEU 68 far 0 83 0 - 7.1-9.4 QB ALA 63 - HA LEU 68 far 0 65 0 - 8.4-9.5 Violated in 0 structures by 0.00 A. Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 1 out of 4 assignments used, quality = 0.89: HB3 PHE 47 + QD1 LEU 68 OK 89 89 100 100 3.2-4.8 2.4/2511=92, 3.0/2486=86, 2508/2.1=82, ~2483=80...(12) HB2 CYS 49 - QD1 LEU 68 far 0 60 0 - 6.4-7.9 HD3 ARG 66 - QD1 LEU 68 far 0 93 0 - 6.7-9.3 HB3 PHE 92 - QD1 LEU 68 far 0 100 0 - 7.8-9.3 Violated in 0 structures by 0.00 A. Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 71 + QD1 LEU 68 far 14 95 15 - 4.9-7.2 HA ARG 44 + QD1 LEU 68 far 0 93 0 - 5.1-6.6 HG2 GLN 64 + QD1 LEU 68 far 0 99 0 - 5.6-6.2 QB PRO 40 + QD1 LEU 68 far 0 89 0 - 8.4-9.6 Violated in 12 structures by 0.15 A. Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 5.12 A increased from 4.82 A): 1 out of 3 assignments used, quality = 1.00: HB3 PHE 50 + QD1 LEU 68 OK 100 100 100 100 4.2-5.1 2009=100, 2.5/279=97, 1.8/2013=91, 775/778=61 HB2 CYS 69 - QD1 LEU 68 far 5 95 5 - 2.2-7.4 HD3 ARG 44 - QD1 LEU 68 far 0 99 0 - 7.2-10.3 Violated in 0 structures by 0.00 A. Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 5.50 A increased from 4.78 A): 1 out of 3 assignments used, quality = 0.55: HG3 GLN 64 + QD1 LEU 68 OK 55 90 68 90 5.3-6.0 3.0/2464=58, 2351/2513=56, 6.8/2485=45 HB3 CYS 69 - QD1 LEU 68 far 2 97 3 - 3.5-7.5 QB GLU 90 - QD1 LEU 68 far 0 65 0 - 8.6-10.5 Violated in 17 structures by 0.24 A. Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 1 out of 2 assignments used, quality = 0.98: HB2 LEU 68 + QD1 LEU 68 OK 98 98 100 100 1.9-2.5 3.1=100 QG GLU 53 - QD1 LEU 68 far 0 85 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 1 out of 2 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 100 100 2.1-2.1 2.1=100 QG PRO 38 - QD1 LEU 68 far 0 99 0 - 7.3-11.1 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 5 assignments used, quality = 0.99: HB3 LEU 68 + QD1 LEU 68 OK 99 99 100 100 2.0-3.0 3.1=100 QB ALA 63 - QD1 LEU 68 far 0 65 0 - 6.5-7.2 HB2 ARG 44 - QD1 LEU 68 far 0 83 0 - 7.1-8.7 HG3 ARG 70 - QD1 LEU 68 far 0 99 0 - 7.7-10.0 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 4 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.3-3.2 3.1=100 HB2 ARG 44 - QD2 LEU 68 far 0 92 0 - 5.7-7.0 HG3 ARG 70 - QD2 LEU 68 far 0 97 0 - 6.4-9.1 Violated in 0 structures by 0.00 A. Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 1 out of 7 assignments used, quality = 0.80: QB ALA 43 + QD2 LEU 68 OK 80 87 100 92 1.8-2.4 1633=56, 2.1/1582=44, 1627/2505=28, 1528/2.1=18...(10) HG LEU 45 - QD2 LEU 68 far 0 73 0 - 6.1-8.8 QG ARG 66 - QD2 LEU 68 far 0 100 0 - 6.6-7.1 QG ARG 48 - QD2 LEU 68 far 0 65 0 - 6.6-8.6 QG ARG 74 - QD2 LEU 68 far 0 100 0 - 6.9-8.2 QB ALA 95 - QD2 LEU 68 far 0 81 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 3.48 A increased from 2.93 A): 1 out of 4 assignments used, quality = 0.55: QB ARG 46 + QD2 LEU 68 OK 55 71 88 90 2.7-3.9 1627/1633=31, 3.3/2532=29, 4.0/2533=28, 1584/1582=27...(9) QB ARG 70 - QD2 LEU 68 far 0 60 0 - 5.5-6.6 HB2 LEU 65 - QD2 LEU 68 far 0 100 0 - 6.4-7.7 HB2 ARG 74 - QD2 LEU 68 far 0 63 0 - 8.6-10.7 Violated in 4 structures by 0.06 A. Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 6 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 100 100 2.1-3.2 3.1=100 QB GLN 71 + QD2 LEU 68 OK 25 68 50 72 2.7-4.8 3.9/281=27, 3.9/282=24, 3.3/278=22, 2.5/2507=18...(6) HB3 GLN 64 - QD2 LEU 68 far 0 68 0 - 5.2-6.4 HG3 GLU 41 - QD2 LEU 68 far 0 63 0 - 8.5-10.5 QG GLU 90 - QD2 LEU 68 far 0 65 0 - 10.0-12.4 QG GLU 53 - QD2 LEU 68 far 0 93 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.90 A increased from 4.35 A): 2 out of 3 assignments used, quality = 0.94: HG2 GLN 71 + QD2 LEU 68 OK 87 100 88 100 2.8-5.3 2488/196=65, 3.5/281=64, 3.5/282=59, 271/278=54...(8) HA ARG 44 + QD2 LEU 68 OK 55 60 98 94 3.5-5.2 4.5/2504=68, 5.4/1582=47, 6.8/2532=30, 7.8/2505=24...(8) HG2 GLN 64 - QD2 LEU 68 far 0 78 0 - 7.4-8.4 Violated in 0 structures by 0.00 A. Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 1 out of 5 assignments used, quality = 0.65: HB3 PHE 47 + QD2 LEU 68 OK 65 65 100 100 2.4-4.2 1.8/2483=97, 2.4/2530=68, 3.0/2487=66, 2496/2.1=59...(16) HB2 CYS 49 - QD2 LEU 68 far 0 85 0 - 7.2-8.6 HD2 ARG 66 - QD2 LEU 68 far 0 65 0 - 7.5-9.8 HD3 ARG 66 - QD2 LEU 68 far 0 73 0 - 7.7-9.9 HB3 PHE 92 - QD2 LEU 68 far 0 97 0 - 9.9-11.0 Violated in 1 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 2 assignments used, quality = 0.82: H PHE 50 + QD1 LEU 68 OK 82 83 100 100 4.5-5.2 778=81, 4.6/279=73, 4.0/2013=67, 4.0/2009=61 QD PHE 92 - QD1 LEU 68 far 0 100 0 - 7.8-8.9 Violated in 0 structures by 0.00 A. Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 50 + QD1 LEU 68 OK 100 100 100 100 2.5-3.5 279=100, 2.2/269=44, 2.5/2013=44, 2.5/2009=37...(6) Violated in 0 structures by 0.00 A. Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.65: QD PHE 47 + QD1 LEU 68 OK 65 65 100 100 1.6-3.8 306=51, 3.7/2486=50, ~2483=43, 2.4/2496=43...(15) QE PHE 50 - QD1 LEU 68 poor 17 83 20 - 3.6-4.6 Violated in 0 structures by 0.00 A. Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.95 A increased from 4.66 A): 1 out of 2 assignments used, quality = 0.98: H PHE 47 + QD1 LEU 68 OK 98 99 100 100 3.4-4.7 3.0/2486=86, 4.5/2511=63, 675/2496=58, ~2487=52...(6) HE21 GLN 64 - QD1 LEU 68 far 0 99 0 - 6.8-7.5 Violated in 0 structures by 0.00 A. Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.50 A increased from 5.34 A): 1 out of 4 assignments used, quality = 0.40: H GLN 64 + QD1 LEU 68 OK 40 97 45 92 5.6-6.0 2351/2499=56, 6.3/2485=52, 4.0/2464=51, 208/8.8=22 H LEU 45 - QD1 LEU 68 far 0 99 0 - 6.2-7.7 H LEU 62 - QD1 LEU 68 far 0 100 0 - 7.9-8.8 H LEU 93 - QD1 LEU 68 far 0 92 0 - 9.9-11.4 Violated in 20 structures by 0.33 A. Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 1 out of 2 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=76, 3.0/195=69, 972/3.1=68...(16) H LEU 89 - QD1 LEU 68 far 0 85 0 - 8.1-10.6 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 1 assignment used, quality = 0.98: H CYS 69 + QD1 LEU 68 OK 98 98 100 100 1.8-4.8 5.2=80, 987/3.1=80, 959/971=77, 3.6/195=73...(12) Violated in 1 structures by 0.00 A. Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.96: H GLN 71 + HA LEU 68 OK 96 100 100 96 3.5-4.0 271/2488=57, 278/196=46, 220/5.4=38, 2253/5.2=30...(7) Violated in 0 structures by 0.00 A. Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 1 out of 1 assignment used, quality = 0.99: H LEU 68 + HA LEU 68 OK 99 99 100 100 2.8-2.9 3.0=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 3.5-3.6 3.6=100 H GLY 39 - HA LEU 68 far 0 99 0 - 9.6-12.7 Violated in 0 structures by 0.00 A. Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + HB2 LEU 68 OK 100 100 100 100 2.2-3.3 301=99, 2523/1.8=82, 306/3.1=81, 2530/3.1=68...(14) 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 4 assignments used, quality = 0.97: QE PHE 47 + HB2 LEU 68 OK 95 97 98 100 4.1-5.4 2.2/301=99, 2524/1.8=88, ~2523=71, 91/4.3=67...(11) H GLU 67 + HB2 LEU 68 OK 44 60 75 98 4.0-6.0 217/4.0=52, 7.0=48, 956/3.1=41, 951/5.9=38...(11) H TRP 72 - HB2 LEU 68 poor 16 95 25 69 5.3-7.1 2538/6.0=51, 2531/3.1=36 HZ2 TRP 72 - HB2 LEU 68 far 0 99 0 - 8.6-11.2 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 2 assignments used, quality = 0.99: H LEU 68 + HB2 LEU 68 OK 99 99 100 100 2.1-3.6 4.0=100 H LEU 89 - HB2 LEU 68 far 0 95 0 - 9.7-11.0 Violated in 0 structures by 0.00 A. Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 100 100 2.5-3.3 4.3=100 Violated in 0 structures by 0.00 A. Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 1 out of 1 assignment used, quality = 0.97: QD PHE 47 + HB3 LEU 68 OK 97 100 98 100 1.7-2.3 301/1.8=96, 306/3.1=79, 2530/3.1=65, 2.2/2524=65...(13) Violated in 0 structures by 0.00 A. Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 1 out of 3 assignments used, quality = 0.88: QE PHE 47 + HB3 LEU 68 OK 88 90 98 100 4.0-4.6 2.2/2523=84, ~301=77, ~2519=62, ~306=57...(12) H TRP 72 - HB3 LEU 68 far 2 99 3 - 5.4-6.3 HZ2 TRP 72 - HB3 LEU 68 far 0 96 0 - 8.5-10.2 Violated in 0 structures by 0.00 A. Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 1 out of 2 assignments used, quality = 0.93: H LEU 68 + HB3 LEU 68 OK 93 93 100 100 2.2-3.5 4.0=100 H LEU 89 - HB3 LEU 68 far 0 85 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 100 100 2.3-3.3 4.3=100 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 4 assignments used, quality = 0.67: QE PHE 47 + HG LEU 68 OK 52 83 63 100 5.4-6.8 ~306=79, ~2511=77, ~2530=69, ~301=67...(12) H GLU 67 + HG LEU 68 OK 32 99 33 100 4.4-6.9 956/2.1=78, 217/2528=76, 5.8/194=58, 951/6.9=47...(10) HH2 TRP 72 - HG LEU 68 far 0 96 0 - 8.4-11.1 HZ2 TRP 72 - HG LEU 68 far 0 74 0 - 9.8-12.3 Violated in 1 structures by 0.01 A. Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.78 A increased from 4.03 A): 1 out of 2 assignments used, quality = 0.83: H LEU 68 + HG LEU 68 OK 83 83 100 100 2.6-4.7 2534/2.1=88, 2514/2.1=85, 3.0/194=83, 5.2=76...(12) H LEU 68 - QG PRO 38 far 0 85 0 - 9.3-14.7 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): 1 out of 3 assignments used, quality = 0.83: H GLY 39 + QG PRO 38 OK 83 85 100 98 1.9-4.1 640/2.0=68, 4.8=66, 646/1526=35, ~1503=31...(8) H CYS 69 - HG LEU 68 far 5 97 5 - 4.1-5.1 H CYS 69 - QG PRO 38 far 0 98 0 - 9.4-14.7 Violated in 1 structures by 0.00 A. Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QD2 LEU 68 OK 100 100 100 100 3.0-4.7 2.4/2483=91, 306/2.1=90, 301/3.1=76, 2.4/2508=72...(18) Violated in 1 structures by 0.01 A. Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 5.50 A increased from 4.46 A): 2 out of 4 assignments used, quality = 0.96: H TRP 72 + QD2 LEU 68 OK 84 85 100 99 3.9-5.8 1652/1633=76, 193/278=63, 2538/6.1=49, 7.1/281=37...(9) H GLU 67 + QD2 LEU 68 OK 72 76 95 100 5.2-5.8 4.6/2534=71, 956=70, 5.8/196=62, 4.8/2457=58...(14) QE PHE 47 - QD2 LEU 68 far 10 100 10 - 4.6-6.4 HZ2 TRP 72 - QD2 LEU 68 far 0 100 0 - 7.3-9.5 Violated in 0 structures by 0.00 A. Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 5.01 A increased from 4.72 A): 1 out of 2 assignments used, quality = 0.89: H ARG 46 + QD2 LEU 68 OK 89 89 100 100 4.6-5.0 3.3/2505=87, 668=79, 397/2533=60, 1653/1633=57...(10) H LEU 87 - QD2 LEU 68 far 0 98 0 - 7.9-10.5 Violated in 1 structures by 0.00 A. Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 1 out of 2 assignments used, quality = 0.90: H PHE 47 + QD2 LEU 68 OK 90 90 100 100 3.2-4.1 3.0/2487=74, 4.0/2483=72, 4.0/2505=71, 4.0/2508=58...(11) HE21 GLN 64 - QD2 LEU 68 far 0 87 0 - 8.5-9.7 Violated in 0 structures by 0.00 A. Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 4.10 A increased from 3.86 A): 1 out of 2 assignments used, quality = 0.85: H LEU 68 + QD2 LEU 68 OK 85 85 100 100 3.0-4.1 3.0/196=76, 971/2.1=68, 970=67, 972/3.1=58...(15) H LEU 89 - QD2 LEU 68 far 0 73 0 - 9.4-11.5 Violated in 0 structures by 0.00 A. Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 4.79 A increased from 3.83 A): 1 out of 3 assignments used, quality = 0.83: H CYS 69 + QD2 LEU 68 OK 83 83 100 100 2.6-4.7 3.6/196=82, 5.2=79, 2515/2.1=69, 987/3.1=67...(14) H LEU 65 - QD2 LEU 68 far 0 83 0 - 6.6-6.9 HE ARG 44 - QD2 LEU 68 far 0 73 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.89: HB2 TRP 72 + HA CYS 69 OK 79 81 100 98 2.1-3.4 1.8/2637=65, 122/123=58, 3.9/247=57, 2638=52...(7) HB2 PHE 47 + HA CYS 69 OK 47 65 88 82 3.8-4.7 ~96=40, ~200=38, ~2547=31, ~2542=30 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 1 assignment used, quality = 0.00: HD1 TRP 72 + HA CYS 69 far 0 63 0 - 5.4-6.4 Violated in 20 structures by 1.48 A. Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 1 out of 4 assignments used, quality = 0.94: H TRP 72 + HA CYS 69 OK 94 95 100 100 3.2-3.7 247=94, 3.9/2637=43, 229/2638=41, 6.0/123=32...(11) QE PHE 47 - HA CYS 69 far 12 97 13 - 4.2-5.2 HZ2 TRP 72 - HA CYS 69 far 0 99 0 - 5.9-6.4 H GLU 67 - HA CYS 69 far 0 60 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 2 out of 3 assignments used, quality = 0.99: H LEU 73 + HA CYS 69 OK 94 99 100 95 2.7-3.9 315/247=61, 750/2637=44, 4.2/2638=38, 319/5.4=36...(7) H ARG 70 + HA CYS 69 OK 78 78 100 100 3.5-3.6 3.6=100 H GLU 41 - HA CYS 69 far 0 81 0 - 9.1-10.0 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 2 assignments used, quality = 0.97: H CYS 69 + HA CYS 69 OK 97 97 100 100 2.8-2.9 3.0=100 H LEU 65 - HA CYS 69 far 0 57 0 - 8.1-8.8 Violated in 0 structures by 0.00 A. Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 5.21 A increased from 4.63 A): 1 out of 6 assignments used, quality = 0.97: HA ARG 66 + HB3 CYS 69 OK 97 99 100 98 3.3-5.2 2546/1.8=81, 2429/2557=78, 2431/2560=21, 2446/7.5=16 HA LYS 80 - HB3 CYS 69 far 0 90 0 - 6.0-9.1 HA ARG 48 - HB3 CYS 69 far 0 63 0 - 7.0-9.9 HA GLU 81 - HB3 CYS 69 far 0 65 0 - 7.1-9.5 HA LEU 62 - HB3 CYS 69 far 0 71 0 - 8.0-9.9 HD3 PRO 112 - HB3 CYS 69 far 0 100 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.39 A increased from 5.07 A): 1 out of 1 assignment used, quality = 0.92: QD PHE 47 + HB3 CYS 69 OK 92 92 100 100 3.3-5.3 2547/1.8=82, 96/986=70, ~2550=69, ~312=68...(11) Violated in 2 structures by 0.01 A. Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 100 100 2.2-3.9 4.3=100 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 1 assignment used, quality = 1.00: H CYS 69 + HB3 CYS 69 OK 100 100 100 100 2.4-3.6 986=99, 984/1.8=80, 198/4.3=45, 96/2542=27...(9) Violated in 0 structures by 0.00 A. Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 5.20 A increased from 4.89 A): 1 out of 6 assignments used, quality = 0.98: HA ARG 66 + HB2 CYS 69 OK 98 99 100 98 2.6-5.0 2541/1.8=81, 2429/2561=79, 2431/3002=40, 2446/7.5=16 HA LYS 80 - HB2 CYS 69 far 0 90 0 - 6.5-8.9 HA GLU 81 - HB2 CYS 69 far 0 65 0 - 6.8-9.4 HA ARG 48 - HB2 CYS 69 far 0 63 0 - 7.2-9.9 HA LEU 62 - HB2 CYS 69 far 0 71 0 - 7.4-9.4 HD3 PRO 112 - HB2 CYS 69 far 0 100 0 - 8.9-10.0 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 1 assignment used, quality = 0.99: QD PHE 47 + HB2 CYS 69 OK 99 99 100 100 2.8-5.1 2.2/2550=87, 2542/1.8=77, 96/4.0=73, 3165/2561=60...(10) Violated in 0 structures by 0.00 A. Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 5.23 A increased from 4.65 A): 2 out of 4 assignments used, quality = 0.93: QE PHE 47 + HB3 CYS 69 OK 89 89 100 100 2.8-5.0 2550/1.8=91, 2.2/2542=74, 3164/2557=69, 91/986=62...(9) HH2 TRP 72 + HB3 CYS 69 OK 35 96 50 74 4.4-7.0 ~213=53, 205/2560=29, 200/1.8=19 H GLU 67 - HB3 CYS 69 far 5 100 5 - 5.5-7.2 HZ2 TRP 72 - HB3 CYS 69 far 0 81 0 - 5.7-7.9 Violated in 0 structures by 0.00 A. Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 1 out of 4 assignments used, quality = 0.88: QE PHE 47 + HB2 CYS 69 OK 88 89 100 100 2.8-4.8 312=83, 2.2/2547=62, 3164/2561=59, 91/2552=50...(10) H GLU 67 - HB2 CYS 69 far 17 100 18 - 4.7-7.1 HH2 TRP 72 - HB2 CYS 69 far 12 96 13 - 4.6-7.2 HZ2 TRP 72 - HB2 CYS 69 far 0 81 0 - 5.8-8.4 Violated in 2 structures by 0.01 A. Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 100 100 2.2-3.9 4.3=100 H LEU 73 - HB2 CYS 69 poor 13 63 20 - 3.9-5.6 Violated in 0 structures by 0.00 A. Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 1 out of 1 assignment used, quality = 1.00: H CYS 69 + HB2 CYS 69 OK 100 100 100 100 2.1-3.6 984=96, 986/1.8=80, 198/4.3=44, 91/312=32...(9) Violated in 0 structures by 0.00 A. Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 5.00 A increased from 4.70 A): 1 out of 1 assignment used, quality = 0.97: HB3 TRP 72 + HA CYS 69 OK 97 97 100 100 3.6-5.1 2637=94, 228/247=73, 1.8/2638=73, 124/123=71...(8) Violated in 5 structures by 0.03 A. Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HA CYS 69 OK 99 100 100 99 4.2-5.4 2561/3.0=86, 2557/3.0=85, 992/3.6=68, 6.6/2556=18 Violated in 1 structures by 0.01 A. Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HA CYS 69 poor 20 100 20 - 2.9-6.2 QG1 VAL 88 + HA CYS 69 far 0 68 0 - 6.5-7.5 Violated in 16 structures by 1.01 A. Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 84 + HA CYS 69 OK 72 81 90 99 4.3-5.5 3002/3.0=61, 990/3.6=60, 2996/5.4=45, 2573/5.1=41...(11) QD1 LEU 87 + HA CYS 69 OK 72 81 100 89 3.1-3.9 216/213=57, 209/123=33, 6.6/2554=30, 2560/3.0=26 ?HB3 LEU 73 - HA CYS 69 poor 11 96 33 37 2.9-6.2 754/2539=15, 2636/2638=14, 209/123=12 QD1 LEU 65 - HA CYS 69 far 0 99 0 - 7.5-8.2 Violated in 0 structures by 0.00 A. Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HB3 CYS 69 OK 99 100 100 99 2.9-3.8 2561/1.8=78, 2554/3.0=43, 2429/2541=42, 992/4.3=39...(8) ?HB3 LEU 73 - HB3 CYS 69 far 15 99 15 - 2.4-5.6 Violated in 0 structures by 0.00 A. Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 0 out of 1 assignment used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 15 100 15 - 2.4-5.6 Violated in 17 structures by 0.77 A. Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.99: QD1 LEU 84 + HB3 CYS 69 OK 92 100 93 100 2.0-5.0 3002/1.8=84, 990/4.3=55, ~3005=45, 2996/6.1=39...(12) QD1 LEU 87 + HB3 CYS 69 OK 82 100 100 83 1.7-2.9 2563/1.8=35, 6.6/2557=29, 1123/1116=29, 2556/3.0=21...(7) ?HB3 LEU 73 - HB3 CYS 69 far 17 95 18 - 2.4-5.6 QD1 LEU 65 - HB3 CYS 69 far 0 97 0 - 6.0-7.7 QD2 LEU 89 - HB3 CYS 69 far 0 99 0 - 9.2-10.2 QD2 LEU 45 - HB3 CYS 69 far 0 93 0 - 9.9-12.1 Violated in 0 structures by 0.00 A. Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 88 + HB2 CYS 69 OK 98 100 100 98 2.3-3.6 2557/1.8=75, 2554/3.0=42, 3164/2550=41, 2429/2546=41...(7) Violated in 0 structures by 0.00 A. Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HB3 CYS 69 far 15 100 15 - 2.4-5.6 QG1 VAL 88 + HB3 CYS 69 far 0 68 0 - 5.1-6.4 Violated in 15 structures by 0.43 A. Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 84 + HB2 CYS 69 OK 100 100 100 100 3.0-4.4 3002=96, 990/4.3=56, 2.3/3005=44, 2560/1.8=41...(13) QD1 LEU 87 + HB2 CYS 69 OK 82 100 100 82 1.7-3.9 2560/1.8=37, 6.6/2561=30, 3095/2550=22, 2556/3.0=21...(7) ?HB3 LEU 73 - HB2 CYS 69 lone 2 95 30 6 2.8-7.3 2556/3.0=5 QD1 LEU 65 - HB2 CYS 69 far 0 97 0 - 5.9-7.5 QD2 LEU 89 - HB2 CYS 69 far 0 99 0 - 9.1-10.0 QD2 LEU 45 - HB2 CYS 69 far 0 93 0 - 9.6-12.0 Violated in 0 structures by 0.00 A. Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 - HB2 CYS 69 poor 8 100 30 28 2.8-7.3 1904/6.1=14, 1933/3002=11, 1933/2563=5 QG1 VAL 88 - HB2 CYS 69 far 3 68 5 - 4.6-6.1 Violated in 13 structures by 0.40 A. Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 70 + HD3 ARG 70 OK 99 99 100 100 2.5-4.5 5.2=100 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 4 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.7-2.9 3.0=100 HB3 LEU 68 - HD3 ARG 70 far 0 95 0 - 8.0-9.7 HB3 ARG 78 - HD3 ARG 70 far 0 100 0 - 8.3-12.0 Violated in 0 structures by 0.00 A. Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 5.50 A increased from 4.58 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HD3 ARG 70 OK 100 100 100 100 2.3-5.7 2574/3.0=91, 2573/3.3=90, 2572/3.0=87, 2570/1.8=82...(12) QD1 LEU 87 - HD3 ARG 70 far 0 100 0 - 5.9-9.0 Violated in 12 structures by 0.04 A. Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 1 out of 6 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 QD LYS 80 - HD3 ARG 70 far 2 100 3 - 3.6-9.9 QE MET 83 - HD3 ARG 70 far 0 63 0 - 4.3-7.4 QB LEU 84 - HD3 ARG 70 far 0 97 0 - 5.5-8.6 HB2 LEU 86 - HD3 ARG 70 far 0 85 0 - 9.5-14.9 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 4 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 100 100 2.2-3.3 3.3=100 QG PRO 75 - HD3 ARG 70 far 10 100 10 - 2.1-5.5 QB GLU 76 - HD3 ARG 70 far 0 99 0 - 6.6-7.8 QB GLN 82 - HD3 ARG 70 far 0 90 0 - 8.6-12.1 Violated in 0 structures by 0.00 A. Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 5.50 A increased from 4.45 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 84 + HD2 ARG 70 OK 100 100 100 100 1.9-5.7 2574/3.0=91, 2573/3.3=90, 2572/3.0=87, 2996/214=85...(12) QD1 LEU 87 - HD2 ARG 70 far 2 100 3 - 5.1-8.6 QD1 LEU 65 - HD2 ARG 70 far 0 97 0 - 8.7-11.6 Violated in 4 structures by 0.03 A. Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 1 out of 5 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.5-2.9 3.0=100 HB3 LEU 68 - HD2 ARG 70 far 0 87 0 - 6.8-9.1 HB3 ARG 78 - HD2 ARG 70 far 0 100 0 - 9.2-12.8 QB ALA 63 - HD2 ARG 70 far 0 90 0 - 9.3-11.0 Violated in 0 structures by 0.00 A. Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 4.39 A increased from 3.90 A): 1 out of 4 assignments used, quality = 0.89: QD1 LEU 84 + HG3 ARG 70 OK 89 89 100 100 3.5-4.2 2574/1.8=86, 2573/2.5=77, 2996/213=70, 2680/2678=53...(13) QD1 LEU 87 - HG3 ARG 70 far 0 89 0 - 7.2-8.3 QD1 LEU 65 - HG3 ARG 70 far 0 85 0 - 9.7-11.4 Violated in 0 structures by 0.00 A. Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + QB ARG 70 OK 100 100 100 100 1.9-3.3 2996/2.5=79, 2574/2.5=63, 2572/2.5=56, 990/3.3=53...(12) QD1 LEU 87 - QB ARG 70 far 0 100 0 - 5.0-6.1 QD1 LEU 65 - QB ARG 70 far 0 97 0 - 8.0-8.7 QD1 LEU 65 - HB2 GLU 53 far 0 82 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 4.03 A increased from 3.58 A): 1 out of 4 assignments used, quality = 0.77: QD1 LEU 84 + HG2 ARG 70 OK 77 77 100 100 2.8-4.3 2573/2.5=67, 2572/1.8=67, 2996/1195=61, 990/2607=41...(12) QD1 LEU 87 - HG2 ARG 70 far 0 77 0 - 6.1-7.7 QD1 LEU 65 - HG2 ARG 70 far 0 73 0 - 8.6-11.7 Violated in 1 structures by 0.01 A. Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 1 out of 6 assignments used, quality = 0.77: HG3 ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 70 far 0 46 0 - 4.0-7.1 HB3 LEU 68 - HG2 ARG 70 far 0 74 0 - 6.4-9.6 HB3 ARG 78 - HG2 ARG 70 far 0 77 0 - 8.6-11.6 QB ALA 63 - HG2 ARG 70 far 0 48 0 - 8.7-11.2 Violated in 0 structures by 0.00 A. Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 QG PRO 75 - HD2 ARG 70 far 5 100 5 - 3.1-6.2 QB GLU 76 - HD2 ARG 70 far 0 99 0 - 7.3-9.3 QB GLN 82 - HD2 ARG 70 far 0 90 0 - 8.8-12.6 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 6 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 100 100 2.2-2.9 3.0=100 QD LYS 80 - HD2 ARG 70 far 2 100 3 - 3.1-10.2 QB LEU 84 - HD2 ARG 70 far 0 97 0 - 4.3-8.1 QE MET 83 - HD2 ARG 70 far 0 63 0 - 5.0-7.9 HB2 LEU 86 - HD2 ARG 70 far 0 85 0 - 8.9-14.6 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 1 assignment used, quality = 0.99: HA ARG 70 + HD2 ARG 70 OK 99 99 100 100 3.2-4.2 214=99, 213/3.0=89, 1195/3.0=88, 2.9/2599=73...(14) 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 5 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 0 89 0 - 4.0-7.7 QB LEU 84 - HG3 ARG 70 far 0 85 0 - 5.7-6.7 QE MET 83 - HG3 ARG 70 far 0 51 0 - 5.8-6.7 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 5 assignments used, quality = 0.95: 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 61 90 75 91 2.9-4.5 2.2/2682=47, 2.2/2678=46, ~2585=19, ~1010=14...(11) QB GLU 76 - HG3 ARG 70 far 0 89 0 - 7.5-9.1 HB2 GLU 81 - HG3 ARG 70 far 0 53 0 - 8.7-11.2 QB GLN 82 - HG3 ARG 70 far 0 83 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.61 A increased from 2.46 A): 1 out of 8 assignments used, quality = 1.00: HG2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.4-2.5 2.5=100 QB LEU 84 - QB ARG 70 far 0 97 0 - 4.0-5.0 QD LYS 80 - QB ARG 70 far 0 100 0 - 4.1-7.4 QE MET 83 - QB ARG 70 far 0 63 0 - 4.3-6.0 HB2 LEU 86 - QB ARG 70 far 0 85 0 - 8.8-11.0 HG3 ARG 123 - HB2 GLU 53 far 0 85 0 - 9.8-12.5 HG2 ARG 78 - QB ARG 70 far 0 76 0 - 9.9-12.6 Violated in 0 structures by 0.00 A. Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.69 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 77 77 100 100 4.0-4.5 2081/1.8=90, 2078/2.5=83, ~2101=57, 818/815=53...(13) HB3 LEU 62 - QB ARG 70 far 0 89 0 - 8.9-9.7 Violated in 0 structures by 0.00 A. Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 2 out of 3 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 100 100 2.2-3.3 3.3=100 HD3 PRO 75 + QB ARG 70 OK 94 97 98 99 2.4-3.9 2688/2.5=55, 2678/2.5=51, 1010=46, 2680/2573=42...(15) QD ARG 74 - QB ARG 70 far 0 65 0 - 4.4-7.4 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 4 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 100 100 2.0-3.3 3.3=100 HA LEU 73 - QB ARG 70 far 0 100 0 - 6.8-7.6 HD3 PRO 97 - HB2 GLU 53 far 0 85 0 - 8.7-9.8 QD ARG 46 - QB ARG 70 far 0 73 0 - 8.9-12.0 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 3 assignments used, quality = 0.92: HD3 ARG 70 + HG2 ARG 70 OK 74 74 100 100 2.2-2.9 3.0=100 HD3 PRO 75 + HG2 ARG 70 OK 70 76 93 99 2.0-4.7 2678/1.8=56, ~2682=41, 2688/1195=40, 2680/2574=39...(13) QD ARG 74 - HG2 ARG 70 far 5 54 10 - 3.2-7.1 Violated in 0 structures by 0.00 A. Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.75: HD2 ARG 70 + HG2 ARG 70 OK 75 75 100 100 2.2-2.9 3.0=100 HA LEU 73 - HG2 ARG 70 far 0 78 0 - 6.5-8.3 QD ARG 46 - HG2 ARG 70 far 0 59 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 2 out of 3 assignments used, quality = 0.92: HD3 ARG 70 + HG3 ARG 70 OK 86 86 100 100 2.7-2.9 3.0=100 HD3 PRO 75 + HG3 ARG 70 OK 46 89 53 99 2.7-4.6 2678=57, 1.8/2682=54, 2688/213=38, 2585/1.8=34...(13) QD ARG 74 - HG3 ARG 70 far 0 65 0 - 4.4-8.5 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 2 assignments used, quality = 0.90: HD2 ARG 70 + HG3 ARG 70 OK 90 90 100 100 2.5-2.9 3.0=100 HA LEU 73 - HG3 ARG 70 far 0 89 0 - 8.1-9.4 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 1 assignment used, quality = 0.90: HA ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.5-4.2 3.8=100 Violated in 1 structures by 0.00 A. Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 2 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 ARG 70 OK 100 100 100 100 1.9-4.1 2682/3.0=77, ~2678=55, 313/2605=54, 2687/5.2=50...(14) HA GLN 71 + HD3 ARG 70 OK 86 89 98 100 2.5-3.8 3.0/273=72, 2592/1.8=54, ~274=53, ~276=43...(9) HB3 SER 79 - HD3 ARG 70 far 0 100 0 - 9.7-13.7 Violated in 0 structures by 0.00 A. Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 5.50 A increased from 4.60 A): 1 out of 2 assignments used, quality = 1.00: HA GLU 67 + HD3 ARG 70 OK 100 100 100 100 5.1-5.7 2593/1.8=98, 2596/3.0=74, 2481/273=60, 196/2597=55 HA GLU 76 - HD3 ARG 70 far 0 83 0 - 7.2-9.0 Violated in 10 structures by 0.04 A. Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 2 out of 3 assignments used, quality = 0.87: HA GLN 71 + HD2 ARG 70 OK 76 81 95 99 2.4-3.7 3.0/274=54, ~273=47, 5.4/214=42, ~276=37...(9) HD2 PRO 75 + HD2 ARG 70 OK 45 100 45 100 3.4-5.3 2682/3.0=70, 2687/214=56, ~2678=48, 313/2606=45...(13) HB3 SER 79 - HD2 ARG 70 far 0 100 0 - 9.7-14.3 Violated in 0 structures by 0.00 A. Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 67 + HD2 ARG 70 OK 84 100 93 91 3.4-4.8 2591/1.8=47, 2596/3.0=46, 196/2599=37, 2481/274=32 HA GLU 76 - HD2 ARG 70 far 0 73 0 - 8.4-10.4 Violated in 2 structures by 0.04 A. Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 1 out of 3 assignments used, quality = 0.89: HD2 PRO 75 + HG3 ARG 70 OK 89 89 100 100 2.7-4.6 2682=100, 1.8/2678=84, 2687/213=61, 3006/2572=49...(13) HA GLN 71 - HG3 ARG 70 far 4 56 8 - 3.2-5.7 HB3 SER 79 - HG3 ARG 70 far 0 87 0 - 9.2-12.1 Violated in 1 structures by 0.00 A. Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 5.24 A increased from 4.93 A): 1 out of 2 assignments used, quality = 0.88: HA GLU 67 + HG3 ARG 70 OK 88 89 100 99 2.9-5.2 2593/3.0=83, 2591/3.0=64, 2481/5.0=58, 196/2603=56 HA GLU 76 - HG3 ARG 70 far 0 60 0 - 7.9-9.7 Violated in 1 structures by 0.00 A. Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.50 A increased from 5.02 A): 1 out of 2 assignments used, quality = 1.00: H ARG 70 + HD3 ARG 70 OK 100 100 100 100 3.3-5.5 989/3.3=97, 2599/1.8=93, 2607/3.0=84, 2603/3.0=83...(15) H LEU 73 - HD3 ARG 70 far 3 60 5 - 5.7-7.1 Violated in 0 structures by 0.00 A. Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 0 out of 1 assignment used, quality = 0.00: H ARG 66 + HD3 ARG 70 far 0 68 0 - 8.4-10.1 Violated in 20 structures by 4.59 A. Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.99: H ARG 70 + HD2 ARG 70 OK 99 99 100 100 2.5-5.0 989/3.3=87, 2.9/214=77, 2603/3.0=67, 2607/3.0=66...(14) H LEU 73 - HD2 ARG 70 far 0 76 0 - 5.9-7.3 Violated in 2 structures by 0.02 A. Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: H ARG 66 + HD2 ARG 70 far 0 68 0 - 6.7-9.6 H LEU 65 + HD2 ARG 70 far 0 81 0 - 8.9-11.3 Violated in 20 structures by 2.68 A. Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HD2 ARG 70 far 0 100 0 - 6.0-7.6 QE PHE 47 + HD2 ARG 70 far 0 90 0 - 7.0-10.3 Violated in 20 structures by 1.70 A. Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 0 out of 2 assignments used, quality = 0.00: H GLU 67 + HD3 ARG 70 far 0 100 0 - 7.3-8.3 QE PHE 47 + HD3 ARG 70 far 0 90 0 - 8.5-11.4 Violated in 20 structures by 2.83 A. Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 1 out of 2 assignments used, quality = 0.90: H ARG 70 + HG3 ARG 70 OK 90 90 100 100 3.2-4.6 989/2.5=95, 4.9=84, 2.9/213=83, 2607/1.8=82...(15) H LEU 73 - HG3 ARG 70 far 0 49 0 - 6.2-7.7 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 1 assignment used, quality = 0.39: H ARG 74 + HG3 ARG 70 OK 39 87 45 100 5.0-6.0 3659/1.8=92, 2610/213=86, 313/2682=81, 2605/3.0=73...(9) Violated in 20 structures by 0.33 A. Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.33 A increased from 5.01 A): 1 out of 1 assignment used, quality = 0.98: H ARG 74 + HD3 ARG 70 OK 98 99 100 100 3.7-5.4 3659/3.0=77, 2606/1.8=72, 2604/3.0=66, 2610/5.2=62...(7) Violated in 1 structures by 0.00 A. Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.50 A increased from 5.26 A): 1 out of 1 assignment used, quality = 0.97: H ARG 74 + HD2 ARG 70 OK 97 100 98 100 4.3-5.7 3659/3.0=84, 314/214=80, 2605/1.8=79, 2604/3.0=64...(6) Violated in 18 structures by 0.07 A. Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.54 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.77: H ARG 70 + HG2 ARG 70 OK 77 77 100 100 1.6-4.4 989/2.5=93, 2.9/1195=79, 4.9=77, 2603/1.8=75...(13) 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 1 assignment used, quality = 0.75: H ARG 74 + HG2 ARG 70 OK 75 78 98 99 3.7-5.1 314/1195=74, 2604/1.8=63, 2605/3.0=57, 2606/3.0=56...(8) Violated in 1 structures by 0.01 A. Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 100 100 2.7-2.8 2.9=100 Violated in 0 structures by 0.00 A. Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HA ARG 70 OK 100 100 100 100 2.1-3.7 314=100, 313/2687=47, 290/319=43, 3659/3.8=39...(15) 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 4 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.2-2.3 2.5=100 QB GLU 67 - HG2 GLN 71 far 2 81 3 - 2.8-5.4 HB2 LEU 68 - HG2 GLN 71 far 0 83 0 - 4.1-6.8 HB3 GLN 64 - HG2 GLN 71 far 0 100 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 100 100 2.4-2.4 2.5=100 HG3 GLN 64 + HB3 GLN 64 OK 49 49 100 100 2.4-2.9 3.0=98, 2334/1.8=45, 3.9/1340=27, 3.5/924=25...(12) 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 3 assignments used, quality = 0.99: HG2 GLN 71 + HG3 GLN 71 OK 99 99 100 100 1.8-1.8 1.8=100 QB PRO 40 - HG3 GLN 71 far 0 76 0 - 4.9-8.1 HA ARG 44 - HG3 GLN 71 far 0 83 0 - 5.8-10.3 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 3 assignments used, quality = 0.00: QG ARG 74 + HG2 GLN 71 far 0 63 0 - 5.4-6.6 QB ALA 63 + HG2 GLN 71 far 0 98 0 - 9.1-10.2 Violated in 20 structures by 1.40 A. Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: QG ARG 74 + HG3 GLN 71 far 0 63 0 - 4.6-6.0 Violated in 20 structures by 1.15 A. Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 0 out of 4 assignments used, quality = 0.00: QG1 VAL 77 + QG GLN 82 far 0 80 0 - 8.2-9.7 QG1 VAL 88 + QG GLN 82 far 0 88 0 - 9.1-10.0 Violated in 20 structures by 3.65 A. Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 0 out of 2 assignments used, quality = 0.00: QG1 VAL 88 + HG2 GLN 71 far 0 78 0 - 9.2-10.3 Violated in 20 structures by 3.46 A. Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 1 assignment used, quality = 0.00: HA PRO 75 + QG GLN 82 far 0 99 0 - 6.6-7.8 Violated in 20 structures by 3.48 A. Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 100 100 2.1-3.6 3.5=100 Violated in 0 structures by 0.00 A. Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.95 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.97: H TRP 72 + HG2 GLN 71 OK 97 99 98 100 3.1-5.0 2341/2.5=90, 193/271=85, 5.5=72, 2626/1.8=72...(8) QE PHE 47 - HG2 GLN 71 far 0 90 0 - 7.5-10.0 HZ2 TRP 72 - HG2 GLN 71 far 0 96 0 - 9.6-12.6 Violated in 4 structures by 0.03 A. Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.99: HE21 GLN 71 + HG2 GLN 71 OK 99 99 100 100 2.1-3.4 3.5=100 H ALA 43 - HG2 GLN 71 far 0 96 0 - 5.8-8.8 H ALA 42 - HG2 GLN 71 far 0 100 0 - 8.1-11.3 Violated in 0 structures by 0.00 A. Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 1 out of 1 assignment used, quality = 0.96: H GLN 71 + HG2 GLN 71 OK 96 98 98 100 2.0-3.0 271=97, 275/2.5=72, 272/1.8=67, 225/2622=33...(12) Violated in 1 structures by 0.02 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 3.0-4.1 3.5=100 Violated in 0 structures by 0.00 A. Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 5.30 A increased from 4.46 A): 1 out of 4 assignments used, quality = 0.99: H TRP 72 + HG3 GLN 71 OK 99 99 100 100 2.7-5.2 2341/2.5=95, 5.5=89, 2622/1.8=88, 225/2628=83...(8) QE PHE 47 - HG3 GLN 71 far 0 90 0 - 8.3-11.3 HZ2 TRP 72 - HG3 GLN 71 far 0 96 0 - 9.1-12.9 HZ2 TRP 72 - QG GLN 82 far 0 95 0 - 9.7-13.5 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 5 assignments used, quality = 0.98: HE21 GLN 71 + HG3 GLN 71 OK 95 95 100 100 3.1-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 60 65 98 95 2.5-4.0 4.3=62, 2.9/305=48, 347/4.5=37, 322/2934=28...(11) H ALA 43 - HG3 GLN 71 far 0 87 0 - 4.5-8.7 H GLU 85 - QG GLN 82 far 0 100 0 - 5.6-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.6-10.8 Violated in 0 structures by 0.00 A. Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.92: H GLN 71 + HG3 GLN 71 OK 92 92 100 100 3.0-3.9 272=87, 2624/1.8=82, 275/2.5=76, 3.0/1348=39...(8) H ARG 74 - HG3 GLN 71 far 0 65 0 - 5.8-7.0 H ARG 74 - QG GLN 82 far 0 65 0 - 9.9-12.2 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 3 assignments used, quality = 0.98: H GLN 71 + QB GLN 71 OK 98 98 100 100 2.2-2.5 3.3=100 H GLN 71 - HB3 GLN 64 far 0 87 0 - 9.6-10.4 H TYR 52 - HB3 GLN 64 far 0 67 0 - 9.8-10.8 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 2.7-2.9 3.0=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 3 assignments used, quality = 0.95: H TRP 72 + HA GLN 71 OK 95 95 100 100 3.3-3.5 3.6=100 H GLU 67 - HA GLN 71 far 0 60 0 - 7.9-8.6 QE PHE 47 - HA GLN 71 far 0 97 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 0.84: H TRP 72 + QB GLN 71 OK 84 85 100 99 2.8-3.8 4.0=83, 193/275=57, 1652/1628=41, 2622/2.5=37...(13) H GLU 67 - HB3 GLN 64 far 0 63 0 - 5.0-5.7 H GLU 67 - QB GLN 71 far 0 76 0 - 6.0-6.9 QE PHE 47 - HB3 GLN 64 far 0 90 0 - 7.3-8.4 QE PHE 47 - QB GLN 71 far 0 100 0 - 7.6-9.1 HZ2 TRP 72 - QB GLN 71 far 0 100 0 - 9.1-10.6 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 5 assignments used, quality = 0.99: QB ALA 43 + HB3 TRP 72 OK 99 100 100 100 1.9-2.3 1632/3.0=73, 2635/1.8=61, 1652/228=53, 1629=48...(14) QG ARG 74 - HB3 TRP 72 far 0 63 0 - 5.1-7.9 QG ARG 48 - HB3 TRP 72 far 0 100 0 - 7.0-10.3 HG LEU 45 - HB3 TRP 72 far 0 100 0 - 7.1-9.5 Violated in 0 structures by 0.00 A. Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 1 out of 3 assignments used, quality = 0.67: HG LEU 73 + HB3 TRP 72 OK 67 100 68 99 4.4-7.8 1936/750=73, 2636/1.8=45, 5.4/993=43, 1934/124=37...(11) ?HB3 LEU 73 - HB3 TRP 72 far 17 98 18 - 5.2-7.0 QD1 LEU 45 - HB3 TRP 72 far 0 57 0 - 5.9-8.3 Violated in 8 structures by 0.99 A. Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 1 out of 6 assignments used, quality = 0.97: QB ALA 43 + HB2 TRP 72 OK 97 97 100 100 2.2-3.1 2633/1.8=90, 1632/3.0=84, 1652/229=68, 125/122=57...(9) ?HB3 LEU 73 - HB2 TRP 72 poor 15 46 33 - 4.3-6.2 QG ARG 46 - HB2 TRP 72 far 0 63 0 - 6.3-9.7 QG ARG 48 - HB2 TRP 72 far 0 100 0 - 7.1-10.3 HG LEU 45 - HB2 TRP 72 far 0 100 0 - 8.0-10.5 QG ARG 66 - HB2 TRP 72 far 0 63 0 - 8.9-10.0 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): 2 out of 2 assignments used, quality = 0.82: HG LEU 73 + HB2 TRP 72 OK 67 99 68 100 3.1-7.1 2634/1.8=86, 1936/4.2=75, 5.4/2647=50, 1934/4.2=39...(10) ?HB3 LEU 73 + HB2 TRP 72 OK 45 97 53 87 4.3-6.2 754/4.2=47, 236/6.0=34, 1003/2647=30, 1931/7.0=21...(8) Violated in 0 structures by 0.00 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 3.6-5.1 2553=86, 2638/1.8=76, 123/124=69, 247/228=65...(8) Violated in 5 structures by 0.07 A. Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.90: HA CYS 69 + HB2 TRP 72 OK 90 90 100 100 2.1-3.4 2637/1.8=82, 123/122=70, 247/229=64, 213/212=54...(7) Violated in 0 structures by 0.00 A. Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.60: HD1 TRP 72 + HB3 TRP 72 OK 60 60 100 100 2.9-3.3 3.8=100 Violated in 0 structures by 0.00 A. Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB3 TRP 72 OK 99 99 100 100 3.3-3.5 228=99, 229/1.8=87, 315/750=46, 1652/2633=42...(17) HZ2 TRP 72 - HB3 TRP 72 far 0 95 0 - 6.3-6.4 QE PHE 47 - HB3 TRP 72 far 0 89 0 - 7.2-8.4 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 2 assignments used, quality = 0.99: H LEU 73 + HB3 TRP 72 OK 99 99 100 100 3.7-4.0 4.2=100 H CYS 49 - HB3 TRP 72 far 0 63 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.50 A increased from 5.25 A): 2 out of 2 assignments used, quality = 0.87: H ARG 74 + HB3 TRP 72 OK 76 95 80 100 5.4-5.8 993=94, 2647/1.8=87, 289/750=84, 291/228=74...(10) H GLN 71 + HB3 TRP 72 OK 48 60 80 99 5.4-6.0 4.6/228=76, 6.7=56, 6.9/2637=39, 7.4/750=37...(10) 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 = 0.62: H ARG 44 + HB3 TRP 72 OK 62 63 100 98 2.4-2.7 3.5/2633=84, 647/3.8=43, 703=33, 4.7/695=29...(10) H ARG 48 - HB3 TRP 72 far 0 63 0 - 7.0-8.6 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 1 assignment used, quality = 0.60: HD1 TRP 72 + HB2 TRP 72 OK 60 60 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 1 out of 3 assignments used, quality = 0.99: H TRP 72 + HB2 TRP 72 OK 99 99 100 100 2.1-2.4 3.9=100 HZ2 TRP 72 - HB2 TRP 72 far 0 95 0 - 6.1-6.2 QE PHE 47 - HB2 TRP 72 far 0 89 0 - 6.3-7.2 Violated in 0 structures by 0.00 A. Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: H LEU 73 + HB2 TRP 72 OK 99 99 100 100 2.4-2.9 4.2=100 H CYS 49 - HB2 TRP 72 far 0 63 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 1 out of 2 assignments used, quality = 0.98: H ARG 74 + HB2 TRP 72 OK 98 98 100 100 4.6-5.1 289/4.2=77, 291/229=75, 993/1.8=74, 1929/7.0=32...(10) H ARG 48 - HB2 TRP 72 far 0 60 0 - 7.2-8.1 Violated in 1 structures by 0.00 A. Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 1 out of 8 assignments used, quality = 1.00: QE MET 83 + HA LEU 73 OK 100 100 100 100 3.5-4.7 2937/4.0=66, 1635/4.0=63, 1897/3.0=61, 1912/4.3=53...(14) HB3 ARG 74 - HA LEU 73 far 0 71 0 - 5.3-6.0 HG2 ARG 70 - HA LEU 73 far 0 63 0 - 6.5-8.3 HB2 LEU 86 - HA LEU 73 far 0 99 0 - 7.2-9.9 QB LEU 84 - HA LEU 73 far 0 89 0 - 7.6-9.1 HG2 ARG 78 - HA LEU 73 far 0 100 0 - 7.8-10.6 HB3 GLU 41 - HA LEU 73 far 0 76 0 - 9.3-10.5 QB ARG 48 - HA LEU 73 far 0 97 0 - 9.9-12.3 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 3 assignments used, quality = 1.00: ?HB3 LEU 73 + HA LEU 73 OK 100 100 100 100 2.2-2.7 1899=96, 753/3.0=91, 1900/3.0=90, 1919/1922=85...(9) QD2 LEU 87 - HA LEU 73 far 0 65 0 - 4.7-6.5 QD2 LEU 68 - HA LEU 73 far 0 100 0 - 7.4-9.4 Violated in 0 structures by 0.00 A. Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 - HA LEU 73 far 0 92 0 - 6.0-7.2 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 1 assignment used, quality = 0.99: HA ARG 74 + HB3 ARG 74 OK 99 99 100 100 2.2-2.9 3.0=100 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 3 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.8-3.0 3.0=100 HD2 PRO 112 - HB3 GLU 113 far 0 75 0 - 5.5-5.9 HD2 PRO 112 - HB3 GLU 81 far 0 86 0 - 6.4-8.2 Violated in 0 structures by 0.00 A. Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.43 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 74 + QD ARG 74 OK 99 99 100 100 2.8-4.3 4.5=98, 1265/2.1=96, 3.0/1270=85, 3.0/994=39...(6) Violated in 0 structures by 0.00 A. Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.99: HA ARG 74 + QG ARG 74 OK 99 99 100 100 2.0-3.1 3.4=100 HA PHE 50 - HG LEU 45 far 0 60 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.94 A increased from 4.40 A): 1 out of 2 assignments used, quality = 0.52: HA ARG 70 + QG ARG 74 OK 52 57 100 91 3.6-4.8 3.6/286=53, 2610/4.1=39, 2688/4.8=34, 2687/4.8=23...(7) HA MET 83 - QG ARG 74 far 0 90 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 1 out of 3 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 HD2 ARG 44 - HG LEU 45 poor 12 51 23 - 2.6-7.2 HD3 PRO 75 - QG ARG 74 far 0 85 0 - 3.4-5.0 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 3 assignments used, quality = 0.00: HG2 GLU 41 + HG LEU 45 far 0 57 0 - 5.6-8.8 HG2 GLU 41 + QG ARG 74 far 0 99 0 - 8.7-12.3 HB2 LEU 87 + QG ARG 74 far 0 100 0 - 9.8-11.0 Violated in 20 structures by 2.39 A. Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 0 out of 1 assignment used, quality = 0.00: HG2 GLU 41 + QD ARG 74 far 0 100 0 - 7.2-11.0 Violated in 20 structures by 4.42 A. Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 1 out of 4 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 100 100 2.0-2.1 2.1=100 QB ALA 43 - QD ARG 74 far 0 78 0 - 5.1-6.5 QG ARG 66 - QD ARG 74 far 0 100 0 - 8.6-12.1 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 8 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.4 2.5=100 HB3 GLU 41 - HG LEU 45 far 0 58 0 - 3.8-7.6 QB ARG 48 - HG LEU 45 far 0 44 0 - 4.3-6.0 QE MET 83 - QG ARG 74 far 0 63 0 - 4.7-5.5 HG LEU 84 - QG ARG 74 far 0 89 0 - 6.9-8.7 HG LEU 87 - QG ARG 74 far 0 99 0 - 8.1-9.8 HG LEU 87 - HG LEU 45 far 0 58 0 - 9.6-12.1 HB3 GLU 41 - QG ARG 74 far 0 99 0 - 10.0-13.4 Violated in 0 structures by 0.00 A. Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 1 out of 3 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ARG 46 - HG LEU 45 poor 13 60 23 - 3.0-6.7 QB ARG 46 - QG ARG 74 far 0 100 0 - 9.7-11.9 Violated in 0 structures by 0.00 A. Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 1 out of 5 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 far 0 73 0 - 4.1-4.8 HD2 ARG 70 - HB3 ARG 74 far 0 68 0 - 4.4-7.7 HD2 ARG 44 - HB3 GLU 41 far 0 74 0 - 4.8-7.2 QD ARG 74 - HB3 GLU 41 far 0 91 0 - 8.7-11.9 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 6 assignments used, quality = 0.96: QD ARG 74 + HB2 ARG 74 OK 96 96 100 100 2.0-2.9 3.2=100 HA LEU 73 - HB2 ARG 74 far 0 63 0 - 4.3-5.6 HD3 PRO 75 - HB2 ARG 74 far 0 60 0 - 4.5-5.1 HD2 ARG 70 - HB2 ARG 74 far 0 81 0 - 5.4-8.3 HD3 PRO 75 - HB3 GLU 81 far 0 46 0 - 8.9-10.2 HD2 ARG 70 - HB3 GLU 81 far 0 63 0 - 9.1-13.5 Violated in 0 structures by 0.00 A. Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 1 out of 5 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 100 100 2.1-2.5 2.5=100 QB ALA 43 - HB2 ARG 74 far 0 78 0 - 6.7-8.4 QG ARG 66 - HB3 GLU 81 far 0 85 0 - 8.2-11.2 QG ARG 66 - HB3 GLU 113 far 0 75 0 - 8.4-10.3 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 8 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 - 3.8-7.6 QB ALA 43 - HB3 GLU 41 far 0 68 0 - 6.3-6.9 QB ALA 43 - HB3 ARG 74 far 0 78 0 - 7.4-8.7 QG ARG 66 - HB3 ARG 74 far 0 100 0 - 9.5-12.6 QG ARG 74 - HB3 GLU 41 far 0 93 0 - 10.0-13.4 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 2 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 46 - HB3 GLU 41 far 0 93 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 1 out of 9 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 100 100 1.8-1.8 1.8=100 QE MET 83 - HB2 ARG 74 far 0 63 0 - 4.1-5.6 HG3 PRO 112 - HB3 GLU 113 far 0 56 0 - 5.0-5.3 HG LEU 84 - HB3 GLU 81 far 0 71 0 - 5.8-8.6 HG3 PRO 112 - HB3 GLU 81 far 0 65 0 - 6.4-8.5 QE MET 83 - HB3 GLU 81 far 0 48 0 - 7.4-8.1 HG LEU 86 - HB3 GLU 81 far 0 85 0 - 7.9-11.1 HG LEU 84 - HB2 ARG 74 far 0 89 0 - 8.3-9.9 HG LEU 87 - HB2 ARG 74 far 0 99 0 - 9.1-11.3 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 0 assignments used, quality = 0.00: Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.50 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.88: H LEU 73 + QD ARG 74 OK 88 89 100 99 3.8-5.6 289/5.2=62, 5.8/2653=52, 7.1=46, 7.2/1270=42...(10) H ARG 78 - QD ARG 74 far 0 87 0 - 6.0-9.1 Violated in 2 structures by 0.01 A. Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 1 assignment used, quality = 0.00: H LEU 84 + HA ARG 74 far 0 98 0 - 6.9-8.3 Violated in 20 structures by 3.86 A. Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 5.05 A increased from 4.76 A): 1 out of 3 assignments used, quality = 0.87: H TRP 72 + HA ARG 74 OK 87 93 98 96 4.6-5.3 291/3.0=77, 315/5.8=36, 1926/6.6=35, 1341/6.6=29...(7) H GLU 67 - HA ARG 74 far 0 63 0 - 9.3-10.7 HZ2 TRP 72 - HA ARG 74 far 0 100 0 - 9.5-10.3 Violated in 5 structures by 0.06 A. Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 0 out of 2 assignments used, quality = 0.00: H ARG 78 + HB3 ARG 74 far 0 97 0 - 6.5-8.4 H LEU 84 + HB3 ARG 74 far 0 97 0 - 9.1-10.2 Violated in 20 structures by 3.14 A. Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 0 out of 3 assignments used, quality = 0.00: H CYS 49 + HG LEU 45 far 0 60 0 - 5.1-7.6 H ARG 78 + QG ARG 74 far 0 100 0 - 7.3-8.3 H LEU 84 + QG ARG 74 far 0 83 0 - 8.1-9.3 Violated in 20 structures by 1.73 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 3 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 100 100 1.8-1.8 1.8=100 HD3 ARG 70 + HD2 PRO 75 OK 51 83 65 94 1.9-4.1 3.0/2682=42, ~2678=27, 5.2/2687=24, 2605/313=21...(14) QD ARG 74 - HD2 PRO 75 far 0 97 0 - 4.0-5.8 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 3 assignments used, quality = 0.90: HB3 ARG 78 + HA PRO 75 OK 90 96 100 94 3.6-4.5 1645/1643=69, 4.0/2714=55, 1729/2694=37, 1019/6.9=22 HG3 ARG 70 - HA PRO 75 far 0 96 0 - 6.2-8.0 Violated in 3 structures by 0.00 A. Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 74 + HD3 PRO 75 far 0 76 0 - 4.1-4.8 HG LEU 84 + HD3 PRO 75 far 0 100 0 - 4.3-5.4 HG LEU 87 + HD3 PRO 75 far 0 96 0 - 7.8-9.7 HG LEU 86 + HD3 PRO 75 far 0 92 0 - 8.7-11.9 Violated in 20 structures by 0.53 A. Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.97: HG3 ARG 70 + HD3 PRO 75 OK 97 100 98 100 2.7-4.6 2682/1.8=78, 213/2688=56, 2572/2680=49, 1.8/2585=44...(13) HB3 ARG 78 - HD3 PRO 75 far 0 100 0 - 6.6-7.9 HB3 LEU 68 - HD3 PRO 75 far 0 90 0 - 9.4-10.6 Violated in 1 structures by 0.03 A. Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 5.50 A increased from 4.80 A): 2 out of 2 assignments used, quality = 0.90: HB2 LEU 73 + HD3 PRO 75 OK 68 95 73 99 3.6-7.0 1.8/2681=82, 4.6/2704=68, 3.8/2703=62, 7.5=39...(6) ?HB3 LEU 73 + HD3 PRO 75 OK 68 91 80 94 5.2-6.1 998/2704=42, 752/2703=38, 1905/2688=35, 239/6.9=29...(8) Violated in 0 structures by 0.00 A. Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HD3 PRO 75 OK 99 100 100 99 2.0-2.9 3006/1.8=61, 2697/2.9=59, 2996/2688=53, 3007/3.6=41...(12) QD1 LEU 87 - HD3 PRO 75 far 0 100 0 - 5.6-6.9 Violated in 0 structures by 0.00 A. Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.50 A increased from 5.08 A): 1 out of 2 assignments used, quality = 0.79: ?HB3 LEU 73 + HD3 PRO 75 OK 79 100 80 99 5.2-6.1 999/2704=89, 753/2703=43, 1904/2688=31, 1899/6.9=22...(10) QG1 VAL 88 - HD3 PRO 75 far 0 68 0 - 9.0-9.9 Violated in 10 structures by 0.15 A. Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.92: HG3 ARG 70 + HD2 PRO 75 OK 92 100 93 100 2.7-4.6 2594=81, 2678/1.8=76, 213/2687=54, 2572/3006=43...(13) HB3 ARG 78 - HD2 PRO 75 far 0 100 0 - 7.6-8.6 Violated in 3 structures by 0.03 A. Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.41 A increased from 4.15 A): 1 out of 3 assignments used, quality = 0.93: QD1 LEU 84 + HD2 PRO 75 OK 93 93 100 100 3.3-4.5 3006=88, 2680/1.8=84, 2697/2.9=70, 2996/2687=59...(13) QD1 LEU 87 - HD2 PRO 75 far 0 93 0 - 7.0-8.2 Violated in 1 structures by 0.00 A. Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.63: HB3 ARG 74 + HD2 PRO 75 OK 63 76 100 84 2.8-3.9 4.5=61, 4.0/313=49, 1012/310=17 HG LEU 84 - HD2 PRO 75 far 0 100 0 - 5.4-7.0 HG LEU 87 - HD2 PRO 75 far 0 96 0 - 9.3-11.2 Violated in 2 structures by 0.01 A. Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 4 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 28 89 33 98 2.2-4.7 2.5/2687=50, 2.5/2682=49, ~2688=33, ~2678=32...(13) QB GLU 76 - HD2 PRO 75 far 0 100 0 - 4.5-5.3 QB GLN 82 - HD2 PRO 75 far 0 100 0 - 8.3-9.6 Violated in 0 structures by 0.00 A. Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 1 out of 3 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 100 100 3.5-3.5 2.9=100 QB GLU 67 - HD2 PRO 75 far 0 60 0 - 8.0-9.6 HG3 PRO 40 - HD2 PRO 75 far 0 87 0 - 9.4-11.4 Violated in 0 structures by 0.00 A. Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: HA ARG 70 + HD2 PRO 75 OK 100 100 100 100 2.8-4.3 2688/1.8=77, 314/313=59, 2996/3006=52, 213/2682=52...(13) Violated in 1 structures by 0.01 A. Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 1 out of 1 assignment used, quality = 0.98: HA ARG 70 + HD3 PRO 75 OK 98 99 100 100 2.1-2.9 2687/1.8=74, 1188=61, 2996/2680=60, 213/2678=49...(12) Violated in 0 structures by 0.00 A. Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 1 out of 3 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLN 71 - HD3 PRO 75 far 0 76 0 - 5.4-6.7 HB3 SER 79 - HD3 PRO 75 far 0 100 0 - 7.9-9.1 Violated in 0 structures by 0.00 A. Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 0 out of 0 assignments used, quality = 0.00: Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 0 out of 0 assignments used, quality = 0.00: Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 2 assignments used, quality = 0.00: HB2 LYS 80 + HA PRO 75 far 0 100 0 - 4.5-5.8 QB ARG 66 + HA PRO 75 far 0 99 0 - 8.9-10.6 Violated in 20 structures by 1.80 A. Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 0 out of 4 assignments used, quality = 0.00: HB3 ARG 74 + HA PRO 75 far 0 99 0 - 4.9-5.9 HG LEU 84 + HA PRO 75 far 0 95 0 - 6.1-8.1 HG LEU 86 + HA PRO 75 far 0 100 0 - 8.5-11.1 HG LEU 87 + HA PRO 75 far 0 100 0 - 9.0-10.7 Violated in 20 structures by 1.59 A. Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 1 out of 4 assignments used, quality = 0.83: QG2 VAL 77 + HA PRO 75 OK 83 95 93 95 3.5-4.5 1007/3.6=51, 1738/2714=47, 1731/5.3=29, 1729/2676=27...(11) QG1 VAL 77 - HA PRO 75 far 0 100 0 - 5.6-6.5 QD2 LEU 86 - HA PRO 75 far 0 98 0 - 7.7-9.2 Violated in 1 structures by 0.03 A. Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.75 A increased from 4.48 A): 1 out of 3 assignments used, quality = 0.98: QD1 LEU 84 + HA PRO 75 OK 98 98 100 100 3.9-4.8 3007=97, 2697/2.2=88, 2680/3.6=70, 1636/1643=64...(9) ?HB3 LEU 73 - HA PRO 75 far 5 96 5 - 4.9-6.9 QD1 LEU 87 - HA PRO 75 far 0 98 0 - 6.6-7.7 Violated in 0 structures by 0.00 A. Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.25 A increased from 3.06 A): 1 out of 2 assignments used, quality = 0.61: HB2 LYS 80 + QB PRO 75 OK 61 100 100 61 2.1-3.4 289/2879=26, 2860/2697=24, 4.8/2873=18, 2868/2874=15 QB ARG 66 - QB PRO 75 far 0 99 0 - 6.8-8.1 Violated in 3 structures by 0.01 A. Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.96: QD1 LEU 84 + QB PRO 75 OK 96 98 100 98 2.8-3.5 2680/2.9=62, 3007/2.2=54, 2683/2.9=54, 2860/2696=46...(9) QD1 LEU 87 - QB PRO 75 far 0 98 0 - 5.9-7.1 Violated in 0 structures by 0.00 A. Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 100 100 3.5-3.5 3.5=100 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 8 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 100 100 2.2-2.2 2.2=100 HA PRO 112 - HG LEU 93 poor 15 73 20 - 3.6-7.4 HA GLN 105 - HG LEU 93 far 0 58 0 - 5.4-8.1 HA PHE 92 - HG LEU 93 far 0 94 0 - 5.5-7.5 HB3 SER 79 - QG PRO 75 far 0 100 0 - 6.0-7.3 HA GLN 71 - QG PRO 75 far 0 76 0 - 6.2-7.5 HB3 SER 111 - HG LEU 93 far 0 95 0 - 7.7-10.5 HA ILE 100 - HG LEU 93 far 0 94 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.97: HD3 PRO 75 + QB PRO 75 OK 97 97 100 100 2.9-2.9 2.9=100 HD3 ARG 70 - QB PRO 75 far 7 71 10 - 3.7-7.1 QD ARG 74 - QB PRO 75 far 0 99 0 - 5.7-7.6 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 3 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 100 100 2.2-2.2 2.2=100 HD3 ARG 70 + QG PRO 75 OK 28 83 35 97 2.1-5.5 ~2682=37, ~2678=37, ~2594=35, 3.0/2580=31...(12) QD ARG 74 - QG PRO 75 far 0 97 0 - 5.3-7.0 Violated in 0 structures by 0.00 A. Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.50 A increased from 5.05 A): 1 out of 1 assignment used, quality = 0.97: H LEU 73 + HD3 PRO 75 OK 97 100 98 100 4.8-5.7 290/2704=81, 319/2688=65, 3.8/2681=62, 7.7=37...(10) Violated in 8 structures by 0.06 A. Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.36 A increased from 4.10 A): 1 out of 1 assignment used, quality = 1.00: H ARG 74 + HD3 PRO 75 OK 100 100 100 100 3.0-4.6 313/1.8=94, 4.8=74, 314/2688=55, 290/2703=40...(15) Violated in 2 structures by 0.01 A. Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 1 out of 1 assignment used, quality = 0.97: H GLU 76 + HD3 PRO 75 OK 97 97 100 100 4.4-4.9 310/1.8=90, 5.6=88, 2719/2.2=86, 305/2704=52...(11) 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 1 assignment used, quality = 1.00: H ARG 74 + HD2 PRO 75 OK 100 100 100 100 3.6-4.6 313=100, 2704/1.8=84, 4.0/2684=64, 314/2687=61...(16) 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 1 assignment used, quality = 0.00: H LEU 73 + HD2 PRO 75 far 0 100 0 - 5.8-6.6 Violated in 20 structures by 1.48 A. Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.79: H ARG 78 + HA PRO 75 OK 79 83 100 95 2.9-3.2 1738/2694=54, 296/3.6=46, 4.0/2676=45, 1647/1643=28...(8) H LEU 84 - HA PRO 75 far 0 100 0 - 5.5-6.4 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 1 assignment used, quality = 0.97: H GLU 76 + HA PRO 75 OK 97 97 100 100 2.6-3.0 3.6=100 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 2 assignments used, quality = 0.97: H LEU 93 + HG LEU 93 OK 97 97 100 100 2.5-4.6 767/2.1=92, 766/2.1=87, 765/3.0=82, 3.0/389=77...(18) H LEU 62 - HG LEU 93 far 0 85 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.99: H GLU 76 + QG PRO 75 OK 99 100 100 100 4.0-4.5 4.8=100 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 6 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 93 95 100 98 3.0-3.1 3.2=71, 3467/1.8=31, 3.2/424=30, 4.0/233=25...(18) QD2 LEU 122 - HG13 ILE 100 far 0 85 0 - 3.3-3.6 QD1 LEU 122 - HG13 ILE 100 far 0 87 0 - 3.9-5.3 QQG VAL 104 - HG13 ILE 100 far 0 92 0 - 5.1-6.0 QD2 LEU 118 - HG13 ILE 100 far 0 63 0 - 9.6-10.1 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 2 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 100 100 2.1-2.1 2.1=100 HB3 LEU 122 - QD1 ILE 100 far 5 99 5 - 1.9-4.8 Violated in 0 structures by 0.00 A. Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 89 + QD1 ILE 100 far 0 71 0 - 8.9-9.4 QD1 LEU 65 + QD1 ILE 100 far 0 98 0 - 8.9-9.6 Violated in 20 structures by 5.67 A. Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 99 + QD1 ILE 100 far 0 85 0 - 4.0-4.2 HB2 GLU 125 + QD1 ILE 100 far 0 99 0 - 4.8-9.9 HB3 PRO 58 + QD1 ILE 100 far 0 97 0 - 4.9-5.9 HG3 GLN 101 + QD1 ILE 100 far 0 96 0 - 6.1-7.3 QG PRO 126 + QD1 ILE 100 far 0 100 0 - 6.5-11.2 HB2 GLN 101 + QD1 ILE 100 far 0 99 0 - 6.5-7.6 QB GLN 105 + QD1 ILE 100 far 0 57 0 - 8.3-8.9 Violated in 20 structures by 0.68 A. Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.82 A increased from 3.39 A): 2 out of 5 assignments used, quality = 0.98: HG2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 3.4-3.8 3386/2.1=63, 2.3/2728=62, 2.3/2727=36, ~3375=35...(24) HB VAL 119 + QD1 ILE 100 OK 27 73 45 82 2.5-4.7 3.0/2730=47, ~3953=36, ~1610=35, ~3946=8...(6) QG GLU 125 - QD1 ILE 100 far 0 97 0 - 5.7-9.6 HB2 PRO 126 - QD1 ILE 100 far 0 87 0 - 6.5-13.2 QB GLN 107 - QD1 ILE 100 far 0 100 0 - 8.0-9.3 Violated in 0 structures by 0.00 A. Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 5.33 A increased from 4.48 A): 1 out of 1 assignment used, quality = 0.97: HB2 PRO 97 + QD1 ILE 100 OK 97 97 100 100 5.1-5.3 3.0/2728=89, 3395/2.1=86, 2.3/2726=76, 246/3488=72...(20) Violated in 0 structures by 0.00 A. Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 4.02 A increased from 3.39 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 ILE 100 OK 100 100 100 100 3.6-3.9 1614/3.0=60, 2.3/2726=57, 3378/3.2=53, 3478/2.1=50...(23) QD ARG 124 - QD1 ILE 100 far 0 89 0 - 4.8-8.8 QD ARG 103 - QD1 ILE 100 far 0 99 0 - 5.2-6.1 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 1 assignment used, quality = 0.91: QD ARG 123 + QD1 ILE 100 OK 91 100 95 96 2.6-4.1 4026=73, 4.2/3484=35, 2.2/4039=32, 4040/3485=30...(9) Violated in 5 structures by 0.04 A. Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.81: HA VAL 119 + QD1 ILE 100 OK 81 92 100 88 2.8-3.3 ~3953=38, 3948/3472=34, ~1610=34, 3946/3.0=26...(7) Violated in 0 structures by 0.00 A. Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 0 out of 8 assignments used, quality = 0.00: HD2 PRO 97 + QD1 ILE 100 far 0 100 0 - 4.5-4.7 HA GLU 54 + QD1 ILE 100 far 0 92 0 - 4.8-6.1 HA VAL 104 + QD1 ILE 100 far 0 85 0 - 6.4-7.1 HD2 PRO 126 + QD1 ILE 100 far 0 99 0 - 6.4-10.8 HD3 PRO 58 + QD1 ILE 100 far 0 100 0 - 6.7-7.7 QA GLY 128 + QD1 ILE 100 far 0 78 0 - 7.5-13.6 HD3 PRO 98 + QD1 ILE 100 far 0 85 0 - 7.7-7.9 HA2 GLY 94 + QD1 ILE 100 far 0 63 0 - 9.7-10.1 Violated in 20 structures by 0.68 A. Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + QD1 ILE 100 OK 99 99 100 100 2.6-2.9 424/2.1=60, 4.2=60, 1617/3.0=58, 3482/2.1=56...(20) HA PHE 92 - QD1 ILE 100 far 0 68 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.93: HA ILE 100 + HG13 ILE 100 OK 93 93 100 100 2.7-2.9 424=93, 2732/2.1=76, 3482/1.8=72, 1617/3.2=65...(20) 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 1 assignment used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG2 GLU 76 OK 100 100 100 100 2.2-3.9 1005=97, 1010/2.5=92, 3.0/2744=80, 1011/1.8=80...(12) 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 1 assignment used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 100 100 2.1-2.8 3.4=100 Violated in 0 structures by 0.00 A. Peak 2740 from c13no.peaks (2.28, 2.28, 36.37 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 76 + HG3 GLU 76 OK 100 100 - 100 QG GLU 125 + QG GLU 125 OK 62 62 - 100 Peak 2741 from c13no.peaks (9.83, 2.28, 36.37 ppm; 4.65 A): 1 out of 1 assignment used, quality = 1.00: H GLU 76 + HG3 GLU 76 OK 100 100 100 100 1.9-4.5 1011=99, 1010/2.5=93, 1005/1.8=90, 3.0/2743=79...(12) Violated in 0 structures by 0.00 A. Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.82 A increased from 3.40 A): 1 out of 1 assignment used, quality = 1.00: HG3 GLU 76 + HA GLU 76 OK 100 100 100 100 2.9-4.0 3.9=97, 1.8/2744=77, 1011/3.0=45, 2755/3.6=38...(10) Violated in 4 structures by 0.03 A. Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.71 A increased from 3.50 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + HA GLU 76 OK 99 99 100 100 3.5-3.7 3.9=89, 1.8/2743=71, 1005/3.0=45, ~1011=29...(10) Violated in 3 structures by 0.00 A. Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 1 out of 2 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 100 100 2.2-2.4 2.5=100 HG2 PRO 40 - QB GLU 76 far 0 81 0 - 9.2-11.4 Violated in 0 structures by 0.00 A. Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 1 out of 1 assignment used, quality = 0.99: HG2 GLU 76 + QB GLU 76 OK 99 99 100 100 2.3-2.4 2.5=100 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 4 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 100 100 2.9-4.0 3.9=100 HA LEU 118 - QG GLU 125 far 0 81 0 - 7.2-14.6 HA ARG 103 - QG GLU 125 far 0 71 0 - 7.4-14.9 HA3 GLY 57 - QG GLU 125 far 0 76 0 - 7.7-16.3 Violated in 2 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 1 assignment used, quality = 1.00: HA GLU 76 + HG2 GLU 76 OK 100 100 100 100 3.5-3.7 3.9=100 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 1 assignment used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 100 100 1.8-1.8 1.8=100 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 2 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 100 100 1.8-1.8 1.8=100 HG2 PRO 40 - HG2 GLU 76 far 0 81 0 - 9.6-12.3 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): 2 out of 9 assignments used, quality = 0.96: QG1 VAL 77 + HG3 GLU 76 OK 86 93 93 100 2.2-5.0 2779/1.8=91, 4.0/2755=44, ~1731=43, 2770/1011=35...(8) QG2 VAL 77 + HG3 GLU 76 OK 75 100 75 100 2.9-5.5 ~2779=67, 1731/2.5=67, 1737/2755=52, 2754/1.8=45...(11) QD2 LEU 122 - QG GLU 125 far 8 60 13 - 4.0-8.2 QD1 LEU 122 - QG GLU 125 far 0 62 0 - 5.3-10.3 QD1 ILE 100 - QG GLU 125 far 0 78 0 - 5.7-9.6 QG2 ILE 100 - QG GLU 125 far 0 76 0 - 6.8-10.6 QQG VAL 104 - QG GLU 125 far 0 68 0 - 7.7-12.2 QD2 LEU 118 - QG GLU 125 far 0 50 0 - 9.0-14.7 Violated in 1 structures by 0.02 A. Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 2 out of 3 assignments used, quality = 0.99: QG1 VAL 77 + HG2 GLU 76 OK 91 93 100 97 2.3-3.7 2779=79, ~1731=29, 2753/1.8=29, 4.0/1023=25...(9) QG2 VAL 77 + HG2 GLU 76 OK 88 100 90 98 2.3-4.4 2.1/2779=66, 1731/2.5=47, 1007/1005=33, 1737/5.3=28...(11) 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 2 assignments used, quality = 1.00: H VAL 77 + HG3 GLU 76 OK 100 100 100 100 2.9-4.3 1015/1.8=90, 1017/2.5=89, 5.3=73, 3.6/2743=72...(9) H ARG 123 - QG GLU 125 far 5 62 8 - 4.5-9.4 Violated in 0 structures by 0.00 A. Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + QB GLU 76 OK 97 97 100 100 2.8-3.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA GLU 76 OK 97 97 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB VAL 77 OK 100 100 100 100 3.5-3.7 1024=98, 1027/2.1=82, 295/1016=61, 2829/2775=35...(11) H LEU 84 - HB VAL 77 far 0 83 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 1 out of 5 assignments used, quality = 1.00: QD PHE 92 + QG1 VAL 88 OK 100 100 100 100 4.1-4.5 147/2262=84, 150=61, 4.5/1169=58, 186/886=42...(10) HZ PHE 92 - QG1 VAL 88 far 0 62 0 - 6.8-7.3 H PHE 50 - QG1 VAL 88 far 0 70 0 - 8.3-9.2 HE22 GLN 59 - QG1 VAL 88 far 0 99 0 - 8.4-9.0 H LEU 96 - QG1 VAL 88 far 0 91 0 - 8.5-9.3 Violated in 0 structures by 0.00 A. Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 5.50 A increased from 4.75 A): 1 out of 1 assignment used, quality = 0.84: QD PHE 47 + QG1 VAL 88 OK 84 84 100 100 5.0-5.7 2.2/2762=94, 3165/2.1=93, ~316=78, ~3164=76...(7) Violated in 18 structures by 0.12 A. Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 1 out of 6 assignments used, quality = 0.99: QE PHE 47 + QG1 VAL 88 OK 99 99 100 100 3.4-4.0 316/2.1=86, 95/3.2=70, ~294=55, 315/2364=52...(16) H GLU 67 - QG1 VAL 88 far 0 93 0 - 5.0-6.0 HH2 TRP 72 - QG1 VAL 88 far 0 73 0 - 8.2-8.8 H TRP 72 - QG1 VAL 88 far 0 62 0 - 9.1-9.7 HZ2 TRP 72 - QG1 VAL 77 far 0 98 0 - 9.2-12.1 H TRP 72 - QG1 VAL 77 far 0 63 0 - 9.7-12.4 Violated in 0 structures by 0.00 A. Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 1 out of 3 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 97 97 100 100 2.6-3.8 1737/2.1=83, 4.0=81, 3.0/672=71, 1016/2.1=67...(13) H ALA 61 - QG1 VAL 88 far 0 100 0 - 6.8-7.7 H GLY 94 - QG1 VAL 88 far 0 88 0 - 7.0-7.4 Violated in 1 structures by 0.01 A. Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 4.19 A increased from 3.95 A): 1 out of 4 assignments used, quality = 0.87: H ARG 78 + QG1 VAL 77 OK 87 87 100 100 4.1-4.2 4.0=100 H LEU 84 - QG1 VAL 88 far 0 100 0 - 6.4-6.8 H LEU 84 - QG1 VAL 77 far 0 100 0 - 9.3-10.8 H CYS 49 - QG1 VAL 88 far 0 88 0 - 9.7-10.6 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 4 assignments used, quality = 0.70: H LEU 89 + QG1 VAL 88 OK 70 70 100 100 3.3-3.6 4.3=79, 3163/2.1=65, 3159/2.1=62, 365/3.9=46...(16) H LEU 68 - QG1 VAL 88 far 0 82 0 - 5.7-6.9 H ALA 116 - QG1 VAL 88 far 0 65 0 - 6.4-6.8 H SER 79 - QG1 VAL 77 far 0 99 0 - 6.7-7.4 Violated in 0 structures by 0.00 A. Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.50 A increased from 5.44 A): 1 out of 1 assignment used, quality = 0.99: H SER 79 + QG2 VAL 77 OK 99 99 100 100 5.1-5.6 1036=94, 1035/1729=87, 4.6/1027=80, 328/5.7=63...(12) Violated in 10 structures by 0.02 A. Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 1 out of 1 assignment used, quality = 0.97: H ARG 66 + QG1 VAL 88 OK 97 97 100 100 2.6-3.8 945=92, 944/2.1=73, 941/2426=60, 3.0/2430=59...(12) Violated in 0 structures by 0.00 A. Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.95 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QG1 VAL 88 OK 97 97 100 100 3.8-3.8 3.9=100 Violated in 0 structures by 0.00 A. Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 1.00: H PHE 92 + QG1 VAL 88 OK 100 100 100 100 3.6-3.9 1169=99, 1172/2262=62, 1165/2.1=61, 1166/3796=55...(13) Violated in 0 structures by 0.00 A. Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 1 out of 1 assignment used, quality = 0.92: H GLU 76 + QG1 VAL 77 OK 92 100 93 100 4.2-5.6 1007/2.1=91, 294/2763=77, 1005/2779=75, 296/4.0=65...(11) Violated in 1 structures by 0.04 A. Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 0 assignments used, quality = 0.00: Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HA VAL 77 OK 97 97 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.87: H ARG 78 + HA VAL 77 OK 87 87 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 1 out of 1 assignment used, quality = 0.97: H VAL 77 + HB VAL 77 OK 97 97 100 100 2.5-3.7 1016=95, 1737/2.1=85, 2763/2.1=71, 295/2759=56...(14) Violated in 0 structures by 0.00 A. Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 4.11 A increased from 3.66 A): 1 out of 3 assignments used, quality = 0.90: HG2 ARG 78 + HB VAL 77 OK 90 90 100 99 2.8-4.4 2817/2.1=67, 1.8/2792=46, 3.0/2776=41, 2829/2759=41...(12) QE MET 83 - HB VAL 77 far 0 97 0 - 4.4-6.3 HB3 ARG 74 - HB VAL 77 far 0 95 0 - 7.1-10.5 Violated in 2 structures by 0.01 A. Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 5.28 A increased from 4.22 A): 1 out of 2 assignments used, quality = 0.92: HB3 ARG 78 + HB VAL 77 OK 92 100 93 100 4.8-5.6 1729/2.1=99, 3.0/2775=87, 1026/2759=84, 3.0/2792=68...(11) Violated in 2 structures by 0.02 A. Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 1 assignment used, quality = 0.00: HB2 LEU 87 + QG2 VAL 77 far 0 71 0 - 10.0-12.3 Violated in 20 structures by 7.89 A. Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 1 out of 6 assignments used, quality = 0.81: HB VAL 77 + QG1 VAL 77 OK 81 81 100 100 2.1-2.1 2.1=100 HG3 GLU 113 - QG1 VAL 88 far 0 95 0 - 3.8-6.0 HB2 MET 83 - QG1 VAL 77 far 0 99 0 - 7.0-9.0 HG3 GLU 81 - QG1 VAL 88 far 0 98 0 - 7.1-8.9 HB2 MET 83 - QG1 VAL 88 far 0 98 0 - 8.3-9.3 HG3 PRO 58 - QG1 VAL 88 far 0 88 0 - 8.8-9.5 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 6 assignments used, quality = 0.68: HG2 GLU 76 + QG1 VAL 77 OK 68 85 93 86 2.3-3.7 2754=27, 1015/2763=25, 2754/2.1=22, ~1731=21...(10) HG2 GLU 85 - QG1 VAL 88 far 0 77 0 - 6.5-6.9 HG2 GLU 67 - QG1 VAL 88 far 0 99 0 - 7.1-8.2 HB2 PRO 58 - QG1 VAL 88 far 0 70 0 - 7.2-7.9 HG2 GLU 114 - QG1 VAL 88 far 0 77 0 - 8.2-9.1 HG3 GLU 60 - QG1 VAL 88 far 0 93 0 - 9.5-10.4 Violated in 1 structures by 0.03 A. Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 1 out of 1 assignment used, quality = 0.97: HG2 MET 83 + HB2 ARG 78 OK 97 97 100 100 2.7-4.1 2946/1.8=94, ~2953=72, ~1645=65, 1022/4.0=55...(6) 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 1 assignment used, quality = 0.97: HD3 ARG 78 + HB3 ARG 78 OK 97 97 100 100 2.7-3.3 3.5=100 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 2 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 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 0 assignments used, quality = 0.00: Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.2-2.6 3.5=100 HE2 LYS 80 - HB3 ARG 78 far 0 78 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HB3 ARG 78 OK 99 99 100 100 3.0-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 2 out of 4 assignments used, quality = 0.99: QG2 VAL 77 + HG3 ARG 78 OK 97 97 100 100 1.9-3.5 2817/1.8=83, 1729/3.0=72, 2808/3.0=58, ~2775=53...(13) QG1 VAL 77 + HG3 ARG 78 OK 79 99 80 100 4.1-5.3 ~2817=55, ~2775=53, 2.1/2792=49, 4.0/2831=45...(14) QD2 LEU 86 - HG3 ARG 78 far 0 99 0 - 7.1-8.7 Violated in 0 structures by 0.00 A. Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 1 out of 1 assignment used, quality = 0.99: HA ARG 78 + HG3 ARG 78 OK 99 99 100 100 2.4-3.2 4.2=100 Violated in 0 structures by 0.00 A. Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 0 out of 0 assignments used, quality = 0.00: Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.89: HA ARG 78 + HG2 ARG 78 OK 89 89 100 100 2.7-3.2 4.2=100 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 1 assignment used, quality = 0.00: HA HIS 51 + HB3 GLU 53 far 0 58 0 - 8.1-8.3 Violated in 20 structures by 3.80 A. Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 1 out of 6 assignments used, quality = 0.90: HG2 ARG 78 + HG3 ARG 78 OK 90 90 100 100 1.8-1.8 1.8=100 QE MET 83 - HG3 ARG 78 poor 19 97 20 - 3.4-5.7 HG LEU 86 - HG3 ARG 78 far 0 81 0 - 8.4-10.4 HB3 ARG 74 - HG3 ARG 78 far 0 95 0 - 8.6-10.8 HB2 LEU 86 - HG3 ARG 78 far 0 83 0 - 9.0-11.0 QB LEU 84 - HG3 ARG 78 far 0 60 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 1 out of 1 assignment used, quality = 1.00: HB VAL 77 + HG3 ARG 78 OK 100 100 100 100 2.5-5.5 2775/1.8=98, ~2817=78, 2776/3.0=69, 1024/2831=66...(14) Violated in 1 structures by 0.01 A. Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 1 out of 1 assignment used, quality = 0.97: HD3 ARG 78 + HG3 ARG 78 OK 97 97 100 100 2.4-3.0 3.0=100 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 2 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HE2 LYS 80 - HD3 ARG 78 far 0 95 0 - 9.4-11.3 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 1 assignment used, quality = 0.99: HD3 ARG 78 + HD2 ARG 78 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 1 out of 5 assignments used, quality = 0.90: HG2 ARG 78 + HD3 ARG 78 OK 90 90 100 100 2.4-3.0 3.0=100 QE MET 83 - HD3 ARG 78 far 10 97 10 - 4.1-5.4 HG LEU 86 - HD3 ARG 78 far 0 81 0 - 6.6-7.8 HB2 LEU 86 - HD3 ARG 78 far 0 83 0 - 7.5-8.8 QB LEU 84 - HD3 ARG 78 far 0 60 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.3-2.8 3.5=100 Violated in 0 structures by 0.00 A. Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 1 out of 2 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 100 100 2.7-3.3 3.5=100 Violated in 0 structures by 0.00 A. Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.69 A increased from 4.41 A): 1 out of 2 assignments used, quality = 0.95: QD1 LEU 86 + HD3 ARG 78 OK 95 98 100 97 4.4-4.7 3059=78, 2809/1.8=77, 3062/2812=46 Violated in 0 structures by 0.00 A. Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 1 out of 4 assignments used, quality = 0.97: QG2 VAL 77 + HD3 ARG 78 OK 97 97 100 100 4.0-4.6 2808/1.8=87, 2817/3.0=79, 1729/3.5=76, 1027/1021=53...(12) QD2 LEU 86 - HD3 ARG 78 far 0 99 0 - 5.4-6.4 QG1 VAL 77 - HD3 ARG 78 far 0 99 0 - 6.1-6.9 Violated in 0 structures by 0.00 A. Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 2 out of 14 assignments used, quality = 0.98: HG3 MET 83 + HD2 ARG 78 OK 97 99 100 97 2.7-3.7 3.3/1642=70, 2953/3.5=68, 3056/2809=50, 2981/1067=45 QB GLU 67 + HD2 ARG 66 OK 32 46 70 100 2.8-5.4 2235/2.5=81, ~2456=47, ~953=44, ~2459=42...(10) QB GLU 67 - HD3 ARG 66 poor 17 48 35 - 2.3-5.6 QB GLN 71 - HD2 ARG 66 far 0 68 0 - 6.5-10.5 HB3 GLN 64 - HD2 ARG 66 far 0 68 0 - 6.9-8.5 HB2 LEU 68 - HD3 ARG 66 far 0 53 0 - 7.0-10.6 HB2 LEU 68 - HD2 ARG 66 far 0 51 0 - 7.1-10.8 HB3 GLN 64 - HD3 ARG 66 far 0 70 0 - 7.4-9.5 QB GLU 85 - HD3 ARG 66 far 0 50 0 - 7.5-10.6 QB GLN 71 - HD3 ARG 66 far 0 70 0 - 7.6-10.6 QB GLU 85 - HD2 ARG 66 far 0 48 0 - 8.5-11.0 HB2 GLU 60 - HD2 ARG 66 far 0 53 0 - 9.2-12.0 QB GLU 85 - HD2 ARG 78 far 0 81 0 - 9.3-10.1 HB2 GLU 60 - HD3 ARG 66 far 0 55 0 - 9.4-12.0 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 11 assignments used, quality = 0.94: 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 37 97 43 90 2.9-4.3 1642=57, 1645/3.5=49, 3.3/2803=24, 1648/1067=22...(7) QB LEU 84 - HD3 ARG 66 far 0 35 0 - 5.1-7.0 QB LEU 84 - HD2 ARG 66 far 0 34 0 - 5.5-8.0 HG LEU 86 - HD2 ARG 78 far 0 81 0 - 6.2-8.0 HB2 LEU 86 - HD2 ARG 78 far 0 83 0 - 6.8-8.6 QB LEU 84 - HD2 ARG 78 far 0 60 0 - 8.4-9.1 QE MET 83 - HD3 ARG 66 far 0 65 0 - 8.9-11.1 QE MET 83 - HD2 ARG 66 far 0 62 0 - 8.9-12.0 HB3 ARG 74 - HD2 ARG 78 far 0 95 0 - 9.0-10.5 HG LEU 87 - HD2 ARG 78 far 0 73 0 - 9.4-10.5 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 5 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LYS 80 - HD2 ARG 66 far 0 51 0 - 5.9-10.0 HB3 LYS 80 - HD3 ARG 66 far 0 53 0 - 6.0-8.5 HB3 LYS 80 - HD2 ARG 78 far 0 85 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 2 out of 8 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.2-2.6 3.5=100 QB ALA 63 + HD2 ARG 66 OK 26 54 83 59 2.7-5.1 ~2421=31, 2.1/2422=18, ~2418=14, 8.0/940=9 QB ALA 63 - HD3 ARG 66 far 3 57 5 - 3.5-5.2 HG3 ARG 70 - HD2 ARG 66 far 0 67 0 - 4.3-8.9 HG3 ARG 70 - HD3 ARG 66 far 0 70 0 - 5.3-8.8 HB3 LEU 68 - HD2 ARG 66 far 0 54 0 - 8.1-10.4 HB3 LEU 68 - HD3 ARG 66 far 0 57 0 - 8.2-10.5 Violated in 0 structures by 0.00 A. Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 1 out of 4 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 100 100 2.8-3.3 3.5=100 QB GLN 91 - HD3 ARG 66 far 0 50 0 - 8.5-11.3 QB GLN 91 - HD2 ARG 66 far 0 48 0 - 9.7-11.3 Violated in 0 structures by 0.00 A. Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 77 + HD2 ARG 78 OK 97 97 100 100 2.9-3.7 2817/3.0=72, 2802/1.8=70, 1729/3.5=68, 1027/1020=57...(14) QG1 VAL 88 - HD3 ARG 66 far 2 65 3 - 3.6-7.0 QG1 VAL 88 - HD2 ARG 66 far 0 62 0 - 5.0-6.8 QD2 LEU 86 - HD2 ARG 78 far 0 99 0 - 5.2-6.8 QG1 VAL 77 - HD2 ARG 78 far 0 99 0 - 5.4-6.1 Violated in 0 structures by 0.00 A. Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.78 A increased from 4.50 A): 1 out of 2 assignments used, quality = 0.94: QD1 LEU 86 + HD2 ARG 78 OK 94 98 100 96 3.8-4.7 2801/1.8=82, 3060=67, 3056/2803=33 Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.78: HA MET 83 + HD3 ARG 78 OK 78 89 100 88 5.0-5.4 3062/2801=74, ~1067=54 Violated in 0 structures by 0.00 A. Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 0 assignments used, quality = 0.00: Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LYS 80 - HG2 ARG 78 far 0 85 0 - 10.0-11.0 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 3 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 QB ALA 63 - HB3 GLU 53 far 0 63 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 3.01 A increased from 2.83 A): 1 out of 2 assignments used, quality = 1.00: HB2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 Violated in 1 structures by 0.00 A. Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 1 out of 6 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 78 OK 97 97 100 100 1.7-3.9 1729/3.0=65, 2.1/2775=61, 2808/3.0=51, 1730=49...(14) QG1 VAL 77 - HG2 ARG 78 far 12 99 13 - 4.0-5.5 QD2 LEU 86 - HG2 ARG 78 far 0 99 0 - 7.3-8.4 QD1 ILE 100 - HB3 GLU 53 far 0 65 0 - 8.3-9.6 QG2 ILE 100 - HB3 GLU 53 far 0 77 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.97: HD3 ARG 78 + HG2 ARG 78 OK 97 97 100 100 2.4-3.0 3.0=100 QB TYR 52 - HB3 GLU 53 far 0 54 0 - 6.4-6.5 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 2 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-3.0 3.0=100 HE2 LYS 80 - HG2 ARG 78 far 0 95 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 1 out of 2 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 LYS 80 - HB2 ARG 78 far 0 85 0 - 8.4-9.1 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 5 assignments used, quality = 1.00: QE MET 83 + HB3 ARG 78 OK 100 100 100 100 2.0-3.4 1645=100, 1642/3.5=51, 3.3/2946=45, 1643/2676=44...(14) HG2 ARG 78 + HB3 ARG 78 OK 99 99 100 100 2.4-3.0 3.0=100 HB2 LEU 86 - HB3 ARG 78 far 0 97 0 - 7.5-9.5 QB LEU 84 - HB3 ARG 78 far 0 83 0 - 7.5-8.1 HB3 ARG 74 - HB3 ARG 78 far 0 78 0 - 8.2-9.6 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 1 assignment used, quality = 0.97: HG2 MET 83 + HB3 ARG 78 OK 97 97 100 100 2.0-2.9 3.3/1645=92, 2780/1.8=84, 2946=83, 1.8/2953=80...(7) Violated in 0 structures by 0.00 A. Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 100 100 2.6-3.0 4.0=100 H LEU 84 - HB3 ARG 78 far 0 87 0 - 6.0-6.5 Violated in 0 structures by 0.00 A. Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB3 ARG 78 OK 96 96 100 100 2.6-3.1 4.6=100 Violated in 0 structures by 0.00 A. Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 100 100 3.7-4.0 4.0=100 H LEU 84 - HB2 ARG 78 far 0 87 0 - 6.6-7.4 Violated in 0 structures by 0.00 A. Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HB2 ARG 78 OK 96 96 100 100 1.9-2.2 4.6=100 Violated in 0 structures by 0.00 A. Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 0 out of 0 assignments used, quality = 0.00: Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 1 out of 2 assignments used, quality = 1.00: H ARG 78 + HG2 ARG 78 OK 100 100 100 100 2.4-4.1 1026/3.0=79, 3.0/272=78, 4.9=73, 2831/1.8=70...(12) H LEU 84 - HG2 ARG 78 far 0 87 0 - 8.5-9.2 Violated in 0 structures by 0.00 A. Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.76 A increased from 4.48 A): 1 out of 2 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 96 96 100 100 4.0-4.7 1035/3.0=81, 3.6/272=77, 5.3=72, 2833/1.8=71...(11) H GLU 60 - HB3 GLU 53 far 0 50 0 - 8.2-8.9 Violated in 0 structures by 0.00 A. Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HG3 ARG 78 OK 96 96 100 100 2.5-3.8 4.9=83, 1026/3.0=80, 2829/1.8=80, 3.0/1209=74...(13) H LEU 84 - HG3 ARG 78 far 0 98 0 - 8.1-9.3 Violated in 0 structures by 0.00 A. Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.93: H VAL 77 + HG3 ARG 78 OK 93 93 100 100 3.9-5.6 295/2831=77, 1019/3.0=72, 2774/2792=64, 5.8/1209=56...(9) Violated in 4 structures by 0.01 A. Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 1 out of 1 assignment used, quality = 1.00: H SER 79 + HG3 ARG 78 OK 100 100 100 100 4.0-4.7 1035/3.0=89, 5.3=83, 2830/1.8=82, 328/4.2=77...(13) 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 4 assignments used, quality = 0.96: H ARG 78 + HD2 ARG 78 OK 96 96 100 100 3.9-4.7 1020=95, 1026/3.5=88, 2831/3.0=83, 2829/3.0=82...(12) H LEU 84 - HD2 ARG 78 far 0 98 0 - 6.8-7.3 H LEU 84 - HD3 ARG 66 far 0 67 0 - 8.3-10.4 H LEU 84 - HD2 ARG 66 far 0 64 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 0 out of 9 assignments used, quality = 0.00: HE21 GLN 71 + HD3 ARG 66 far 0 68 0 - 5.9-10.8 HE21 GLN 71 + HD2 ARG 66 far 0 66 0 - 6.3-10.2 H GLN 82 + HD2 ARG 78 far 0 99 0 - 7.3-7.7 H GLU 85 + HD3 ARG 66 far 0 58 0 - 7.8-10.3 H GLU 85 + HD2 ARG 66 far 0 56 0 - 8.3-11.4 H GLU 85 + HD2 ARG 78 far 0 90 0 - 8.7-9.4 H GLN 82 + HD3 ARG 66 far 0 68 0 - 9.5-12.1 H GLN 82 + HD2 ARG 66 far 0 66 0 - 9.5-13.6 H GLU 114 + HD3 ARG 66 far 0 39 0 - 9.7-14.2 Violated in 20 structures by 0.88 A. Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 1 out of 2 assignments used, quality = 0.96: H ARG 78 + HD3 ARG 78 OK 96 96 100 100 4.9-5.3 1021=95, 1020/1.8=92, 1026/3.5=88, 2831/3.0=84...(11) H LEU 84 - HD3 ARG 78 far 0 98 0 - 7.3-8.0 Violated in 0 structures by 0.00 A. Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.96: H SER 79 + HD3 ARG 78 OK 96 96 100 100 4.1-4.9 1030=91, 1035/3.5=87, 1029/1.8=84, 2830/3.0=82...(10) 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 3 assignments used, quality = 0.96: H SER 79 + HD2 ARG 78 OK 96 96 100 100 4.6-5.1 1029=95, 1030/1.8=90, 1035/3.5=87, 2830/3.0=82...(11) H GLU 60 - HD3 ARG 66 far 0 45 0 - 8.4-11.5 H GLU 60 - HD2 ARG 66 far 0 43 0 - 8.6-11.3 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 3 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 100 100 1.8-1.8 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 100 100 2.2-3.0 3.0=100 HA VAL 77 - HB3 SER 79 far 0 73 0 - 8.6-10.0 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 2 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 - 8.6-10.4 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 2 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 100 100 2.2-3.0 3.0=100 HD2 PRO 75 - HA SER 79 far 0 100 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HB3 SER 79 OK 96 96 100 100 2.7-4.3 4.5=100 Violated in 0 structures by 0.00 A. Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 SER 79 OK 99 99 100 100 3.1-5.2 346=88, 334/332=72, 344/1.8=45, 344/3.0=40...(10) 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 1 assignment used, quality = 0.99: H SER 79 + HB3 SER 79 OK 99 99 100 100 2.1-3.5 4.0=100 Violated in 0 structures by 0.00 A. Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HB3 LYS 80 OK 99 100 100 100 2.4-4.2 2860/1.8=84, 2861/3.0=74, 1046/1048=56, 2853/3.3=54...(7) QD1 LEU 87 - HB3 LYS 80 far 0 100 0 - 6.5-8.2 Violated in 0 structures by 0.00 A. Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 QB ARG 66 - HB3 LYS 80 far 0 90 0 - 4.5-6.7 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 7 assignments used, quality = 0.76: QD LYS 80 + HB3 LYS 80 OK 76 76 100 100 2.0-3.5 3.3=100 QB LEU 84 - HB3 LYS 80 poor 19 98 23 86 3.6-4.7 2.3/2849=39, ~2860=31, ~2861=24, ~2853=18...(11) HG2 ARG 70 - HB3 LYS 80 far 0 83 0 - 4.0-7.1 QE MET 83 - HB3 LYS 80 far 0 98 0 - 4.7-5.9 HB2 LEU 86 - HB3 LYS 80 far 0 100 0 - 8.9-12.1 HG2 ARG 78 - HB3 LYS 80 far 0 100 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 5.42 A increased from 4.56 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + QD LYS 80 OK 100 100 100 100 4.5-5.2 2860/289=80, 2849/3.3=76, 2861/741=69, 2697/2879=57...(6) QD1 LEU 87 - QD LYS 80 far 0 100 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 1 out of 5 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 0 100 0 - 4.4-8.0 QB LEU 84 - HG3 LYS 80 far 0 96 0 - 4.8-6.4 HG2 ARG 78 - HG3 LYS 80 far 0 71 0 - 8.3-12.1 Violated in 0 structures by 0.00 A. Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.2-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 100 100 2.0-3.9 3.9=100 HD2 ARG 66 - HG2 LYS 80 far 0 97 0 - 7.8-11.9 HD2 ARG 78 - HG2 LYS 80 far 0 92 0 - 8.5-10.4 Violated in 0 structures by 0.00 A. Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.2-4.4 4.8=100 HD2 ARG 66 - HB3 LYS 80 far 0 97 0 - 5.9-10.0 HD2 ARG 78 - HB3 LYS 80 far 0 92 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 100 100 1.9-4.5 4.8=100 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 2 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.2-2.9 3.0=100 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 3 assignments used, quality = 1.00: QD1 LEU 84 + HB2 LYS 80 OK 100 100 100 100 2.4-4.1 2849/1.8=75, 2697/2696=70, 2861/3.0=70, 2853/289=51...(8) QD1 LEU 87 - HB2 LYS 80 far 0 100 0 - 6.4-8.3 Violated in 0 structures by 0.00 A. Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HA LYS 80 OK 100 100 100 100 1.9-2.5 1636/1639=60, 2860/3.0=58, 2849/3.0=55, 1046/3.6=49...(13) QD1 LEU 87 - HA LYS 80 far 0 100 0 - 5.7-6.6 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 5 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 QB LEU 84 - HE3 LYS 80 far 0 96 0 - 5.4-7.9 HG2 ARG 70 - HE3 LYS 80 far 0 100 0 - 6.2-9.3 HG2 ARG 78 - HE3 LYS 80 far 0 71 0 - 9.1-12.1 Violated in 0 structures by 0.00 A. Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.95: HG2 LYS 80 + HE3 LYS 80 OK 95 100 95 100 2.2-3.9 3.9=98, 3.0/2872=46, 3.0/2864=42, 283/731=33...(9) Violated in 1 structures by 0.00 A. Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.80 A increased from 4.27 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-4.6 4.8=100 QB ARG 66 - HE3 LYS 80 far 0 90 0 - 5.5-9.7 Violated in 0 structures by 0.00 A. Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE3 LYS 80 OK 99 99 100 100 2.1-4.1 3.9=100 Violated in 0 structures by 0.00 A. Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 1 out of 3 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 HD2 ARG 66 - HE3 LYS 80 far 0 97 0 - 5.7-12.7 HD2 ARG 78 - HE3 LYS 80 far 0 92 0 - 9.6-11.8 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 1 assignment used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 1.8-4.3 289/2.5=92, 4.8=82, 1.8/2871=78, 2864/1.8=70...(16) QB ARG 66 - HE2 LYS 80 far 0 90 0 - 6.1-9.3 Violated in 0 structures by 0.00 A. Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 1 out of 6 assignments used, quality = 0.98: QD LYS 80 + HE2 LYS 80 OK 98 98 100 100 2.2-2.5 2.5=100 QE MET 83 - HE2 LYS 80 far 0 76 0 - 5.1-7.2 QB LEU 84 - HE2 LYS 80 far 0 100 0 - 5.4-7.3 HG2 ARG 70 - HE2 LYS 80 far 0 99 0 - 6.2-10.1 HG2 ARG 78 - HE2 LYS 80 far 0 87 0 - 8.5-11.7 Violated in 0 structures by 0.00 A. Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 4.06 A increased from 3.82 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 100 100 100 100 2.0-3.9 3.9=100 Violated in 0 structures by 0.00 A. Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.48 A increased from 4.22 A): 1 out of 4 assignments used, quality = 0.81: HB3 LYS 80 + HE2 LYS 80 OK 81 81 100 100 2.2-4.4 4.8=82, 1.8/2868=78, 2872/1.8=74, ~289=65...(15) HG3 ARG 70 - HE2 LYS 80 far 0 98 0 - 5.8-8.7 HB3 ARG 78 - HE2 LYS 80 far 0 98 0 - 6.7-9.4 Violated in 0 structures by 0.00 A. Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.60 A increased from 4.33 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + HE3 LYS 80 OK 63 63 100 100 1.9-4.5 4.8=88, 2871/1.8=79, 3.0/2863=77, 1.8/2864=74...(13) HG3 ARG 70 - HE3 LYS 80 far 0 100 0 - 5.5-8.0 HB3 ARG 78 - HE3 LYS 80 far 0 100 0 - 7.3-9.8 QB ALA 63 - HE3 LYS 80 far 0 76 0 - 9.6-13.9 Violated in 0 structures by 0.00 A. Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.92: QB PRO 75 + HE3 LYS 80 OK 92 100 100 92 2.6-4.9 2696/4.8=68, 2879/2.5=52, 2874/1.8=50 Violated in 2 structures by 0.01 A. Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 1 out of 3 assignments used, quality = 0.76: QB PRO 75 + HE2 LYS 80 OK 76 81 98 96 2.4-5.2 2879/2.5=83, 2696/2868=57, 2873/1.8=51 QB GLU 85 - HE2 LYS 80 far 0 95 0 - 7.4-9.8 QB GLU 67 - HE2 LYS 80 far 0 96 0 - 9.4-12.7 Violated in 2 structures by 0.04 A. Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 1 out of 2 assignments used, quality = 0.99: HG3 LYS 80 + HE2 LYS 80 OK 99 99 100 100 2.2-3.9 3.9=100 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 3 assignments used, quality = 0.80: HA SER 79 + HE3 LYS 80 OK 80 100 83 97 3.0-6.1 2877/1.8=63, 3.6/1037=55, 5.4/731=36, 6.5/2872=30...(8) HB2 SER 79 - HE3 LYS 80 far 10 100 10 - 4.5-6.9 HA VAL 77 - HE3 LYS 80 far 0 92 0 - 8.9-12.4 Violated in 5 structures by 0.22 A. Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 2 out of 3 assignments used, quality = 0.93: HA SER 79 + HE2 LYS 80 OK 90 100 93 97 3.2-5.3 2876/1.8=73, 3.6/1039=55, 5.4/285=36, 6.5/2868=28...(7) HB2 SER 79 + HE2 LYS 80 OK 25 100 28 90 3.8-5.6 4.5/1039=45, ~2876=42, 6.5/285=27, 7.1/2868=23...(7) HA VAL 77 - HE2 LYS 80 far 0 78 0 - 8.9-12.2 Violated in 1 structures by 0.00 A. Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 1 out of 5 assignments used, quality = 0.63: HB3 LYS 80 + QD LYS 80 OK 63 63 100 100 2.0-3.5 3.3=100 HG3 ARG 70 - QD LYS 80 far 0 100 0 - 4.0-7.7 HB3 ARG 78 - QD LYS 80 far 0 100 0 - 7.2-8.6 QB ALA 63 - QD LYS 80 far 0 76 0 - 9.4-11.6 Violated in 3 structures by 0.01 A. Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 4.42 A increased from 3.93 A): 1 out of 3 assignments used, quality = 0.75: QB PRO 75 + QD LYS 80 OK 75 81 100 93 3.3-4.3 2696/289=65, 2874/2.5=57, 2873/2.5=36, 2697/2853=31 QB GLU 85 - QD LYS 80 far 0 95 0 - 6.9-9.0 QB GLU 67 - QD LYS 80 far 0 96 0 - 7.6-11.1 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 3 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 66 - QD LYS 80 far 0 100 0 - 6.8-10.8 HD2 ARG 78 - QD LYS 80 far 0 78 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 100 100 2.2-2.5 2.5=100 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 2 assignments used, quality = 0.00: HG3 GLU 76 + HG3 LYS 80 far 0 60 0 - 8.2-13.5 HB VAL 88 + HG3 LYS 80 far 0 97 0 - 9.2-11.7 Violated in 20 structures by 4.45 A. Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 1 out of 2 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 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 3 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 100 100 2.2-2.8 3.0=100 HG3 ARG 78 - HG3 LYS 80 far 0 85 0 - 8.4-11.7 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 2 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 1 out of 3 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 80 far 0 85 0 - 9.2-10.7 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 2 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.5-2.9 3.0=100 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 1 assignment used, quality = 0.99: H GLU 81 + HB2 LYS 80 OK 99 99 100 100 3.4-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HB3 LYS 80 OK 99 99 100 100 1.9-3.9 4.4=100 Violated in 0 structures by 0.00 A. Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: H GLU 67 + HG3 LYS 80 far 0 96 0 - 9.0-11.8 Violated in 20 structures by 6.32 A. Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 1 out of 1 assignment used, quality = 0.96: H LYS 80 + HE2 LYS 80 OK 96 96 100 100 1.9-3.4 1039=96, 1037/1.8=89, 1040/2.5=88, 2.9/285=81...(14) Violated in 0 structures by 0.00 A. Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 1 out of 2 assignments used, quality = 1.00: H GLU 81 + HE2 LYS 80 OK 100 100 100 100 2.1-3.9 2896/2.5=81, 1044=81, 1047/3.9=76, 3.6/285=75...(10) H ARG 66 - HE2 LYS 80 far 0 60 0 - 10.0-13.3 Violated in 0 structures by 0.00 A. Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HE3 LYS 80 OK 100 100 100 100 2.2-4.0 1037=99, 1039/1.8=96, 1040/2.5=93, 3.6/2876=77...(13) Violated in 0 structures by 0.00 A. Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + QD LYS 80 OK 99 99 100 100 1.7-4.0 1048/3.3=81, 1047/2.5=81, 1049/3.3=79, 3.6/741=68...(16) 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 1 assignment used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 100 100 1.7-3.5 5.1=100 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 1 assignment used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 100 100 2.7-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 100 100 2.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.99: H GLU 81 + HA LYS 80 OK 99 99 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 1 out of 1 assignment used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 100 100 2.8-2.9 2.9=100 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 1 assignment used, quality = 0.97: H MET 83 + HA LYS 80 OK 97 97 100 100 3.3-3.9 1648/1639=75, 350/3.6=64, 347/2905=60, 1074/2861=57...(11) Violated in 0 structures by 0.00 A. Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.99: H LEU 84 + HA LYS 80 OK 99 99 100 100 3.0-3.8 3025/2861=77, 353/2903=68, 337/3.6=58, 2917/5.4=53...(12) H ARG 78 - HA LYS 80 far 0 65 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 1 out of 2 assignments used, quality = 0.99: H GLN 82 + HA LYS 80 OK 99 99 100 100 3.9-4.2 335/3.6=83, 347/2903=64, 1060/3.0=61, 1646/1639=51...(18) H GLU 85 - HA LYS 80 far 0 90 0 - 5.5-6.2 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 3 assignments used, quality = 0.96: HA GLU 81 + HG2 GLU 81 OK 96 96 100 100 2.6-3.8 4.0=89, 2907/1.8=85, 3.0/1052=60, ~1051=39...(14) HA GLU 81 - HG2 GLU 85 far 0 58 0 - 4.4-4.9 HA3 GLY 110 - HG2 GLU 85 far 0 37 0 - 9.1-10.5 Violated in 0 structures by 0.00 A. Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 1 out of 1 assignment used, quality = 0.96: HA GLU 81 + HG3 GLU 81 OK 96 96 100 100 2.5-3.6 1375=96, 2906/1.8=60, 3.0/1051=42, 3.6/2914=33...(15) Violated in 1 structures by 0.01 A. Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 1 out of 6 assignments used, quality = 0.48: H GLU 85 + HG2 GLU 85 OK 48 49 100 98 2.2-2.6 1085=85, 3037/1.8=64, ~325=32, 358/5.1=25...(10) H GLN 82 - HG2 GLU 81 far 5 100 5 - 2.6-5.4 H GLN 82 - HG2 GLU 85 far 0 65 0 - 4.2-5.1 H GLU 85 - HG2 GLU 81 far 0 85 0 - 5.6-7.2 H GLU 114 - HG2 GLU 81 far 0 73 0 - 9.0-11.8 H GLU 114 - HG2 GLU 85 far 0 41 0 - 9.3-10.3 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 2 assignments used, quality = 1.00: H GLU 81 + HG2 GLU 81 OK 100 100 100 100 2.6-3.7 1052=98, 1051/1.8=88, 1050/3.0=69, 2920/3.0=67...(14) H GLU 81 - HG2 GLU 85 far 0 65 0 - 6.0-6.8 Violated in 0 structures by 0.00 A. Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HG3 GLU 81 OK 100 100 100 100 1.7-2.5 1052/1.8=91, 1051=83, 3.0/1375=78, 1050/3.0=73...(14) Violated in 0 structures by 0.00 A. Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.45 A increased from 4.19 A): 1 out of 2 assignments used, quality = 1.00: H GLN 82 + HG3 GLU 81 OK 100 100 100 100 3.1-4.5 1062/3.0=79, 4.9=74, 3.6/1375=72, 335/2913=59...(11) H GLU 85 - HG3 GLU 81 far 0 85 0 - 5.8-6.4 Violated in 4 structures by 0.01 A. Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 100 100 2.8-2.9 3.0=100 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 2 assignments used, quality = 0.99: H GLN 82 + HA GLU 81 OK 95 95 100 100 3.4-3.5 3.6=100 H GLU 85 + HA GLU 81 OK 76 97 100 78 3.0-3.6 355/2917=53, 356/2918=32, 385/5.4=31 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 1 assignment used, quality = 0.85: H LEU 84 + HA GLU 81 OK 85 100 100 85 3.5-4.2 337/3.0=45, 353/2918=42, 2904/5.4=28, 355/2916=25 Violated in 1 structures by 0.00 A. Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + HA GLU 81 OK 90 90 100 100 4.4-4.8 338/3.6=82, 353/2917=77, 336/3.0=75, 2903/5.4=46...(8) Violated in 0 structures by 0.00 A. Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 2 out of 8 assignments used, quality = 0.97: H GLN 82 + HB3 GLU 81 OK 96 100 100 96 3.0-3.8 1062=60, 335/2920=53, 2914/3.0=48, 2905/6.1=21...(9) H GLU 114 + HB3 GLU 113 OK 28 28 100 99 3.1-3.6 2922/1.8=81, 4.6=59, 536/4.0=39, 3817/3.0=35...(11) H GLU 85 - HB3 GLU 81 far 0 85 0 - 4.8-5.8 H LEU 118 - HB3 GLU 113 far 0 33 0 - 7.9-8.4 HE21 GLN 71 - HB2 ARG 74 far 0 81 0 - 9.0-11.7 H GLU 114 - HB3 GLU 81 far 0 73 0 - 9.3-11.1 H ALA 43 - HB2 ARG 74 far 0 85 0 - 9.5-11.7 H GLU 85 - HB3 GLU 113 far 0 34 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 1 out of 1 assignment used, quality = 1.00: H GLU 81 + HB3 GLU 81 OK 100 100 100 100 2.4-3.6 4.0=85, 1050/1.8=78, 1051/3.0=60, 1052/3.0=59...(16) 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 2.8-3.6 1050=87, 2920/1.8=74, 1051/3.0=59, 1052/3.0=58...(16) H GLU 81 - HB2 GLU 113 far 0 66 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 1 out of 7 assignments used, quality = 0.40: H GLU 114 + HB2 GLU 113 OK 40 42 100 96 2.6-3.0 1280/1.8=55, 4.6=48, 536/4.0=34, 3817/3.0=30...(11) H GLN 82 - HB2 GLU 81 far 0 100 0 - 4.0-4.2 H GLU 85 - HB2 GLU 81 far 0 85 0 - 4.4-5.3 H GLU 85 - HB2 GLU 113 far 0 50 0 - 7.8-9.0 H LEU 118 - HB2 GLU 113 far 0 49 0 - 8.5-9.2 H GLU 114 - HB2 GLU 81 far 0 73 0 - 8.6-9.9 H GLN 82 - HB2 GLU 113 far 0 66 0 - 10.0-11.3 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 - 9.2-10.1 Violated in 20 structures by 4.21 A. Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 1 out of 1 assignment used, quality = 0.58: HA TRP 72 + HA GLN 71 OK 58 58 100 100 4.5-4.6 5.3=100 Violated in 0 structures by 0.00 A. Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.95 A increased from 3.72 A): 1 out of 3 assignments used, quality = 0.84: H GLN 71 + HG3 GLN 71 OK 84 84 100 100 3.0-3.9 272=83, 2624/1.8=78, 275/2.5=70, 3.0/1348=39...(9) H ARG 74 - HG3 GLN 71 far 0 75 0 - 5.8-7.0 H ARG 74 - QG GLN 82 far 0 76 0 - 9.9-12.2 Violated in 0 structures by 0.00 A. Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.92: H GLN 82 + HA GLN 82 OK 92 92 100 100 2.8-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 99 0 - 4.1-4.5 HE21 GLN 71 - HA GLN 71 far 0 59 0 - 4.6-5.6 H ALA 43 - HA GLN 71 far 0 58 0 - 6.8-8.2 H GLU 85 - HA LEU 89 far 0 79 0 - 7.1-7.6 H ALA 42 - HA GLN 71 far 0 54 0 - 8.8-10.0 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 5 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 98 98 100 100 3.1-3.8 3.5=100 H GLN 82 + QG GLN 82 OK 71 76 98 96 2.5-4.0 4.3=62, 2.9/305=48, 347/4.5=40, 322/2934=29...(11) H ALA 43 - HG3 GLN 71 far 0 93 0 - 4.5-8.7 H GLU 85 - QG GLN 82 far 0 100 0 - 5.6-6.2 H ALA 42 - HG3 GLN 71 far 0 100 0 - 6.6-10.8 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 1 assignment used, quality = 0.00: H SER 79 + HA GLN 82 far 0 100 0 - 5.6-6.0 Violated in 20 structures by 2.21 A. Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.88: H SER 79 + QG GLN 82 OK 88 100 100 88 3.1-3.7 1031=63, 322/4.3=41, 320/4.5=41, 326/1354=9 Violated in 0 structures by 0.00 A. Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.82: H PHE 92 + HA LEU 89 OK 82 82 100 100 3.5-3.7 4.0/1386=69, 406/3.6=61, 1169/6.0=44, 413/6.4=43...(11) Violated in 0 structures by 0.00 A. Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 0 assignments used, quality = 0.00: Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 73 + QE MET 83 OK 95 100 95 100 3.1-4.0 1782=73, 2.1/1635=67, 2.1/1912=49, 3067/1636=43...(23) Violated in 1 structures by 0.02 A. Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 0 out of 1 assignment used, quality = 0.00: QD2 LEU 73 + QB LEU 84 far 17 95 18 - 4.0-5.5 Violated in 19 structures by 0.87 A. Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + QB LEU 84 OK 97 99 98 100 3.4-4.2 2997/2.3=97, 2993/321=69, 2940/2.5=66, 1081/1079=53...(20) QD2 LEU 62 - QB LEU 84 far 0 96 0 - 5.4-6.2 HB3 ARG 44 - QB LEU 84 far 0 81 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HA LEU 84 OK 99 99 100 100 1.8-3.2 3115/3123=83, 2997/4.0=75, 1923=75, 2939/2.5=71...(20) ?HB3 LEU 73 - HA LEU 84 far 6 39 15 - 4.2-6.3 QD2 LEU 62 - HA LEU 84 far 0 96 0 - 7.2-8.0 HB3 ARG 44 - HA LEU 84 far 0 81 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HA LEU 84 OK 99 99 100 100 2.3-4.0 2.1/2940=93, 3133/3123=88, 3067/4.0=79, 3134/3124=77...(21) 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 2 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 HG3 GLU 81 - HG2 MET 83 far 0 100 0 - 8.0-10.0 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 2 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 - 7.5-8.1 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 3 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 HB3 LEU 87 - HG2 MET 83 far 0 63 0 - 9.3-10.8 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 3 assignments used, quality = 0.84: HB3 ARG 78 + HG2 MET 83 OK 84 85 100 99 2.0-2.9 2953/1.8=68, 1645/3.3=58, 1.8/2780=51, 1077/1068=46...(7) HG3 ARG 70 - HG2 MET 83 far 0 85 0 - 9.8-11.2 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 8 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 100 100 2.6-3.2 3.3=100 HG2 ARG 78 - HG2 MET 83 far 5 100 5 - 3.9-5.0 HB2 LEU 86 - HG2 MET 83 far 0 100 0 - 4.8-7.3 QB LEU 84 - HG2 MET 83 far 0 93 0 - 5.6-6.9 QD LYS 80 - HG2 MET 83 far 0 63 0 - 7.4-9.5 HG2 ARG 70 - HG2 MET 83 far 0 71 0 - 8.6-10.9 HB3 ARG 74 - HG2 MET 83 far 0 63 0 - 9.1-10.0 Violated in 0 structures by 0.00 A. Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 5.19 A increased from 4.88 A): 2 out of 3 assignments used, quality = 1.00: QD1 LEU 84 + HG2 MET 83 OK 100 100 100 100 4.2-5.4 3004/3.0=94, 1074/1068=75, 1636/3.3=72, 1080/5.0=68...(13) ?HB3 LEU 73 + HG2 MET 83 OK 29 95 43 71 4.8-7.3 1636/3.3=26, 2954/1.8=22, 1932/2949=22, 2968/3.0=21 QD1 LEU 87 - HG2 MET 83 far 5 100 5 - 5.4-6.3 Violated in 2 structures by 0.00 A. Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG2 MET 83 OK 100 100 100 100 3.5-5.1 2956/1.8=91, 2937/3.3=87, 2964/3.0=76, 2973/311=73...(26) Violated in 1 structures by 0.00 A. Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 1 out of 3 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 - 6.9-9.6 HD3 ARG 44 - HG3 MET 83 far 0 96 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 100 100 2.2-3.4 3.3=100 HB2 LEU 86 - HG3 MET 83 far 14 96 15 - 3.8-6.0 HG LEU 86 - HG3 MET 83 far 9 60 15 - 3.9-5.6 QB LEU 84 - HG3 MET 83 far 0 81 0 - 4.3-6.9 HG2 ARG 78 - HG3 MET 83 far 0 99 0 - 4.9-6.5 HB3 ARG 74 - HG3 MET 83 far 0 81 0 - 8.5-10.2 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 3 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 ?HB3 LEU 73 - HG3 MET 83 poor 8 40 20 - 3.8-5.7 HB3 LEU 87 - HG3 MET 83 far 0 63 0 - 7.7-9.5 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 3 assignments used, quality = 0.84: HB3 ARG 78 + HG3 MET 83 OK 84 85 100 99 3.5-4.5 2946/1.8=86, 1645/3.3=65, ~2780=48, 1077/2981=44...(6) HG3 ARG 70 - HG3 MET 83 far 0 85 0 - 8.2-11.1 Violated in 2 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 3 assignments used, quality = 1.00: QD1 LEU 84 + HG3 MET 83 OK 97 100 98 100 2.7-5.1 3004/3.0=93, 1636/3.3=72, 1080/5.0=65, 3067/2956=62...(15) QD1 LEU 87 + HG3 MET 83 OK 92 100 93 99 4.2-5.4 3133/2956=64, 3115/2955=55, 3097/5.0=51, 3123/6.9=38...(11) ?HB3 LEU 73 + HG3 MET 83 OK 56 95 78 75 3.8-5.7 1636/3.3=26, 1932/2956=23, 2948/1.8=21, 2968/3.0=21...(7) 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 3 assignments used, quality = 1.00: QD1 LEU 73 + HG3 MET 83 OK 100 100 100 100 1.9-5.1 2.1/2956=89, 1635/3.3=83, 2963/3.0=70, 1924/2971=65...(30) ?HB3 LEU 73 - HG3 MET 83 poor 13 39 85 39 3.8-5.7 1777/2956=14, 1635/3.3=10, 2969/3.0=9, 2963/3.0=9 HB3 ARG 44 - HG3 MET 83 far 0 93 0 - 9.7-12.5 Violated in 0 structures by 0.00 A. Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG3 MET 83 OK 100 100 100 100 2.2-4.3 2937/3.3=77, 3068/3056=66, 2949/1.8=66, 2973/2971=65...(26) 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 2 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 - 7.4-9.2 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 4 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 100 100 2.3-3.0 3.0=100 QB GLU 85 - HB3 MET 83 far 0 65 0 - 6.8-7.3 QG GLU 90 - HB3 MET 83 far 0 97 0 - 9.5-13.3 QB GLN 71 - HB3 MET 83 far 0 98 0 - 9.5-11.0 Violated in 0 structures by 0.00 A. Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 1 out of 3 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 HB2 CYS 69 - HB3 MET 83 far 0 100 0 - 5.4-7.9 HD3 ARG 44 - HB3 MET 83 far 0 96 0 - 9.2-12.9 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 3 assignments used, quality = 0.96: ?HB3 LEU 73 + HB3 MET 83 OK 82 100 83 100 2.9-6.2 1898/3.0=89, 1894/2964=88, 1897/4.2=85, 1919/2963=83...(6) QD2 LEU 87 + HB3 MET 83 OK 78 93 85 98 3.8-6.2 3134/2964=73, 3110/2963=69, 3124/6.1=45, 2.1/2962=30...(6) QD2 LEU 68 - HB3 MET 83 far 0 87 0 - 10.0-12.4 Violated in 1 structures by 0.00 A. Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HG2 MET 83 far 15 100 15 - 4.8-7.3 QD2 LEU 87 + HG2 MET 83 far 0 93 0 - 5.2-6.7 Violated in 18 structures by 0.45 A. Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 3 out of 3 assignments used, quality = 0.99: QD1 LEU 84 + HB3 MET 83 OK 97 100 98 100 2.6-3.6 3004/1.8=95, 1080/4.1=62, 2997/2963=53, 1636/4.2=51...(14) QD1 LEU 87 + HB3 MET 83 OK 60 100 63 97 3.1-5.3 3115/2963=51, 3133/2964=48, 3097/4.1=45, 3123/6.1=33...(10) ?HB3 LEU 73 + HB3 MET 83 OK 38 95 58 69 2.9-6.2 1636/4.2=24, 2968/1.8=20, 1932/2964=19, 2954/3.0=17...(6) Violated in 0 structures by 0.00 A. Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.6-4.3 2.1/2964=75, 2969/1.8=63, 1635/4.2=59, 1924/3.0=56...(26) ?HB3 LEU 73 - HB3 MET 83 poor 10 39 73 35 2.9-6.2 1777/2964=12, 2955/3.0=9, 2969/1.8=9, 1635/4.2=9 HB3 ARG 44 - HB3 MET 83 far 0 81 0 - 9.3-11.6 Violated in 0 structures by 0.00 A. Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HB3 MET 83 OK 99 99 100 100 1.8-4.5 2973/3.0=71, 2970/1.8=70, 2.1/2963=69, 2956/3.0=64...(22) Violated in 1 structures by 0.00 A. Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 1 out of 4 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 100 100 1.8-1.8 1.8=100 ?HB3 LEU 73 - HB2 MET 83 far 4 40 10 - 2.8-6.6 HB3 LEU 87 - HB2 MET 83 far 0 63 0 - 7.3-9.9 QB GLN 91 - HB2 MET 83 far 0 76 0 - 10.0-11.8 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 4 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 100 100 2.4-3.0 3.0=100 QB GLU 85 - HB2 MET 83 far 0 65 0 - 6.8-7.4 QG GLU 90 - HB2 MET 83 far 0 97 0 - 9.3-13.2 QB GLN 71 - HB2 MET 83 far 0 98 0 - 9.6-11.4 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 3 assignments used, quality = 1.00: QD1 LEU 84 + HB2 MET 83 OK 100 100 100 100 2.7-3.5 3004=85, 1080/1078=72, 1636/2977=62, 1074/4.0=54...(13) QD1 LEU 87 + HB2 MET 83 OK 60 100 63 97 3.4-5.3 3115/2969=49, 3097/4.1=48, 3133/2970=47, 3123/6.1=36...(9) ?HB3 LEU 73 + HB2 MET 83 OK 45 95 68 69 2.8-6.6 1636/2977=26, 1932/2970=19, 2962/1.8=19, 2954/3.0=18...(6) Violated in 0 structures by 0.00 A. Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 83 OK 99 99 100 100 1.6-4.2 2997/3004=81, 2963/1.8=80, 2.1/2970=78, 1635/2977=74...(26) ?HB3 LEU 73 - HB2 MET 83 poor 11 39 78 36 2.8-6.6 1777/2970=13, 2955/3.0=10, 1635/2977=10, 2963/1.8=9 HB3 ARG 44 - HB2 MET 83 far 0 81 0 - 9.6-12.9 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 1 assignment used, quality = 1.00: QD2 LEU 73 + HB2 MET 83 OK 100 100 100 100 1.8-5.0 2964/1.8=85, 2973/3.0=80, 2937/2977=78, 2956/3.0=72...(22) Violated in 1 structures by 0.00 A. Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 1 out of 3 assignments used, quality = 1.00: HG3 MET 83 + HA MET 83 OK 100 100 100 100 2.3-2.7 4.1=69, 1.8/311=65, 2981/2.9=43, 3.3/1640=42...(13) QB GLU 85 - HA MET 83 far 0 65 0 - 5.4-6.0 QG GLU 90 - HA MET 83 far 0 97 0 - 8.1-11.3 Violated in 1 structures by 0.00 A. Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 5.20 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 73 + HA MET 83 OK 99 99 100 100 3.1-5.4 1924=99, 2.1/2973=94, 2963/3.0=69, 1635/1640=69...(21) ?HB3 LEU 73 - HA MET 83 poor 9 39 23 - 5.1-7.1 Violated in 4 structures by 0.03 A. Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 4.24 A increased from 3.99 A): 1 out of 1 assignment used, quality = 0.90: QD2 LEU 73 + HA MET 83 OK 90 100 90 100 3.0-4.6 1784=79, 3068/3062=57, 2937/1640=53, 2964/3.0=52...(21) Violated in 5 structures by 0.07 A. Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 1 assignment used, quality = 0.00: Violated in 20 structures by 2.50 A. Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 1 out of 5 assignments used, quality = 0.90: QD2 LEU 86 + HA MET 83 OK 90 98 100 92 2.1-3.5 2.1/3062=73, 1098/382=52, 3.1/2976=18, 2.1/2976=16 QG2 VAL 77 - HA MET 83 far 0 95 0 - 5.9-7.5 QG1 VAL 88 - HA MET 83 far 0 99 0 - 8.3-8.6 QG1 VAL 77 - HA MET 83 far 0 100 0 - 8.5-10.1 Violated in 0 structures by 0.00 A. Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 4.35 A increased from 3.48 A): 3 out of 5 assignments used, quality = 1.00: QE MET 83 + HA MET 83 OK 97 100 98 100 4.1-4.2 1640=100, 2977/3.0=74, 1648/2.9=73, 3.3/2971=71...(13) HB2 LEU 86 + HA MET 83 OK 76 96 83 97 2.5-4.8 3055/3062=68, 3.1/2975=66, 3.2/382=66, 1782/2973=15 HG LEU 86 + HA MET 83 OK 59 60 100 98 1.9-4.5 2.1/2975=79, 2.1/3062=79, 5.0/382=43, 3066/2973=21 QB LEU 84 - HA MET 83 far 0 81 0 - 5.1-5.4 HG2 ARG 78 - HA MET 83 far 0 99 0 - 6.6-7.4 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 6 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 99 100 100 99 1.9-2.6 4.2=65, 1640/3.0=46, 1636/3004=42, 1648/4.0=41...(14) HG LEU 86 - HB2 MET 83 far 2 60 3 - 3.9-7.3 HB2 LEU 86 - HB2 MET 83 far 0 96 0 - 4.2-7.3 QB LEU 84 - HB2 MET 83 far 0 81 0 - 4.5-5.2 HG2 ARG 78 - HB2 MET 83 far 0 99 0 - 5.8-7.5 HB3 ARG 74 - HB2 MET 83 far 0 81 0 - 7.9-8.6 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 2 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 100 100 3.5-3.6 3.6=100 H ARG 78 - HA MET 83 far 0 85 0 - 7.0-7.9 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 1 assignment used, quality = 0.87: H MET 83 + HA MET 83 OK 87 87 100 100 2.9-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 5.20 A increased from 4.63 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG3 MET 83 OK 100 100 100 100 2.5-5.1 5.0=100 H ARG 78 - HG3 MET 83 far 2 85 3 - 5.5-6.6 Violated in 0 structures by 0.00 A. Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HG3 MET 83 OK 97 97 100 100 1.9-4.6 1068/1.8=91, 2.9/2971=77, 4.9=71, 1648/3.3=68...(16) Violated in 3 structures by 0.02 A. Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.50 A increased from 5.38 A): 1 out of 2 assignments used, quality = 0.76: H GLN 82 + HG2 MET 83 OK 76 92 83 100 4.5-6.2 347/1068=93, 1646/3.3=67, 6.3/311=51, 1061/3.0=35...(7) H GLU 85 - HG2 MET 83 far 0 99 0 - 6.1-7.0 Violated in 11 structures by 0.16 A. Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 5.03 A increased from 4.74 A): 2 out of 2 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 97 97 100 100 3.8-5.0 5.0=100 H ARG 78 + HG2 MET 83 OK 95 97 100 99 4.5-5.3 1022=84, 4.0/2946=68, 4.0/2780=53, 1647/3.3=39 Violated in 0 structures by 0.00 A. Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 1 out of 1 assignment used, quality = 1.00: H MET 83 + HG2 MET 83 OK 100 100 100 100 2.1-4.0 1068=100, 2981/1.8=67, 2.9/311=65, 1070/3.3=62...(14) Violated in 0 structures by 0.00 A. Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.97: H LEU 84 + HB3 MET 83 OK 97 97 100 100 2.6-3.5 4.1=100 H ARG 78 - HB3 MET 83 far 0 97 0 - 4.6-6.8 Violated in 1 structures by 0.00 A. Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 1 out of 1 assignment used, quality = 0.97: H MET 83 + HB3 MET 83 OK 97 97 100 100 2.1-3.5 4.0=100 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 2 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 100 100 2.5-3.4 4.1=100 H ARG 78 - HB2 MET 83 far 0 85 0 - 4.6-6.7 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 1 assignment used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 100 100 2.1-3.4 4.0=100 Violated in 0 structures by 0.00 A. Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.83 A increased from 4.54 A): 2 out of 4 assignments used, quality = 0.98: HA LYS 80 + HB3 MET 83 OK 94 100 95 99 3.3-5.6 1639/4.2=67, 2991/1.8=54, 2903/4.0=54, 2904/4.1=50...(7) HA LEU 84 + HB3 MET 83 OK 66 71 95 98 3.7-4.9 ~1078=63, 6.1=50, ~3000=36, 2940/2963=33...(9) HA ARG 66 - HB3 MET 83 far 0 96 0 - 7.7-9.2 HD3 PRO 112 - HB3 MET 83 far 0 87 0 - 9.9-10.7 Violated in 1 structures by 0.02 A. Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 2 out of 3 assignments used, quality = 0.98: HA LYS 80 + HB2 MET 83 OK 96 100 98 98 2.9-4.6 1639/2977=69, 2861/3004=52, 2903/4.0=48, 2904/1078=47...(7) HA LEU 84 + HB2 MET 83 OK 56 71 80 99 3.8-5.2 3.0/1078=79, 4.0/3004=58, 6.1=41, 2.5/3000=33...(9) HA ARG 66 - HB2 MET 83 far 0 96 0 - 7.8-9.5 Violated in 0 structures by 0.00 A. Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 87 - HG LEU 84 far 0 100 0 - 3.4-5.1 QD1 LEU 65 - HG LEU 84 far 0 97 0 - 7.3-9.1 QD2 LEU 89 - HG LEU 84 far 0 99 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 4.38 A increased from 3.89 A): 1 out of 4 assignments used, quality = 0.95: QD1 LEU 73 + HG LEU 84 OK 95 100 95 100 2.7-4.3 2997/2.1=99, 2939/321=69, ~3067=54, 2940/3.7=53...(14) QD2 LEU 62 - HG LEU 84 far 0 99 0 - 6.9-8.2 HB3 ARG 44 - HG LEU 84 far 0 89 0 - 9.2-12.3 Violated in 0 structures by 0.00 A. Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.70 A increased from 2.40 A): 2 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 100 100 2.2-2.6 2.3=100 QE MET 83 + QD1 LEU 84 OK 56 93 63 96 2.4-3.4 1636=69, 1635/2997=28, 4.2/3004=21, 2937/3067=20...(15) HG2 ARG 70 - QD1 LEU 84 far 2 92 3 - 2.8-4.3 QD LYS 80 - QD1 LEU 84 far 0 87 0 - 4.5-5.2 HB2 LEU 86 - QD1 LEU 84 far 0 100 0 - 5.1-7.0 HG2 ARG 78 - QD1 LEU 84 far 0 98 0 - 7.6-8.6 HG LEU 89 - QD1 LEU 84 far 0 63 0 - 9.4-10.8 HB2 LEU 62 - QD1 LEU 84 far 0 99 0 - 9.7-10.8 QB ARG 48 - QD1 LEU 84 far 0 76 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 6 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 0 95 0 - 4.8-5.8 HG LEU 86 - QD1 LEU 84 far 0 90 0 - 5.2-7.8 HB3 ARG 74 - QD1 LEU 84 far 0 73 0 - 5.5-6.7 HG3 PRO 112 - QD1 LEU 84 far 0 100 0 - 7.2-8.0 HG2 GLN 91 - QD1 LEU 84 far 0 90 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 1 out of 1 assignment used, quality = 0.95: HA ARG 70 + QD1 LEU 84 OK 95 98 100 97 1.8-2.8 2.5/2573=44, 2.9/990=39, 1195/2574=31, 2688/2680=29...(14) Violated in 0 structures by 0.00 A. Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 1 out of 4 assignments used, quality = 0.91: QD1 LEU 73 + QD1 LEU 84 OK 91 100 98 94 1.7-2.2 1918=41, 2.1/3067=33, 2993/2.1=24, 1635/1636=24...(15) QD2 LEU 62 - QD1 LEU 84 far 0 99 0 - 7.0-8.0 HB3 ARG 44 - QD1 LEU 84 far 0 89 0 - 7.8-9.4 Violated in 0 structures by 0.00 A. Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 4.20 A increased from 3.74 A): 1 out of 4 assignments used, quality = 0.90: QG1 VAL 88 + QB LEU 84 OK 90 95 100 96 3.5-4.0 2.1/3001=73, 3.9/3015=37, 3.2/3138=31, 6.5/3011=22...(9) QD2 LEU 86 - QB LEU 84 far 0 100 0 - 4.9-6.3 QG2 VAL 77 - QB LEU 84 far 0 99 0 - 7.9-9.4 Violated in 1 structures by 0.00 A. Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 0 out of 4 assignments used, quality = 0.00: HB3 LEU 65 + QB LEU 84 far 0 100 0 - 4.9-6.2 HB3 LEU 86 + QB LEU 84 far 0 96 0 - 5.4-7.0 HB3 LEU 89 + QB LEU 84 far 0 89 0 - 6.0-6.9 Violated in 20 structures by 1.56 A. Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.86 A increased from 4.10 A): 2 out of 3 assignments used, quality = 0.81: HB2 MET 83 + QB LEU 84 OK 72 76 95 100 4.5-5.2 3004/2.3=96, 1078/1079=89, 4.0/3014=57, 6.0=52...(16) HG3 GLU 81 + QB LEU 84 OK 33 76 95 46 4.1-5.7 7.7/3014=24, 2914/8.6=13, 7.2/284=13, 7.5/2851=5 HG3 GLU 113 - QB LEU 84 far 0 65 0 - 6.3-8.3 Violated in 0 structures by 0.00 A. Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 1 out of 3 assignments used, quality = 0.65: HB VAL 88 + QB LEU 84 OK 65 71 100 92 3.2-3.8 2.1/2998=71, 4.0/3015=37, 3.0/3138=31, 7.3/3011=17...(6) HB2 LEU 87 - QB LEU 84 far 0 81 0 - 5.4-6.1 HG2 GLU 67 - QB LEU 84 far 0 68 0 - 7.9-9.4 Violated in 0 structures by 0.00 A. Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 4.32 A increased from 3.84 A): 1 out of 3 assignments used, quality = 0.93: HB2 CYS 69 + QD1 LEU 84 OK 93 97 98 99 3.0-4.4 4.3/990=50, 3005/2.3=46, 2563=44, 1.8/2560=37...(13) HG2 MET 83 - QD1 LEU 84 far 2 100 3 - 4.2-5.4 HD3 ARG 44 - QD1 LEU 84 far 0 87 0 - 8.2-10.4 Violated in 2 structures by 0.01 A. Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 67 + QD1 LEU 84 far 0 89 0 - 7.7-8.6 HG2 GLU 76 + QD1 LEU 84 far 0 57 0 - 7.7-9.6 Violated in 20 structures by 3.64 A. Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.82: HB2 MET 83 + QD1 LEU 84 OK 82 85 100 96 2.7-3.5 1078/1080=47, 2977/1636=34, 4.0/1074=31, 1.8/2962=23...(13) HG3 GLU 81 - QD1 LEU 84 far 0 85 0 - 4.9-5.8 HB VAL 77 - QD1 LEU 84 far 0 97 0 - 8.6-9.7 HG3 GLU 113 - QD1 LEU 84 far 0 76 0 - 8.6-10.4 Violated in 3 structures by 0.02 A. Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 1 out of 2 assignments used, quality = 0.63: HB2 CYS 69 + QB LEU 84 OK 63 73 95 91 2.9-5.3 3002/2.3=79, ~2560=34, ~2556=22, 2563/3117=12 HG2 MET 83 - QB LEU 84 far 0 87 0 - 5.6-6.9 Violated in 1 structures by 0.01 A. Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 4.49 A increased from 3.59 A): 1 out of 4 assignments used, quality = 1.00: HD2 PRO 75 + QD1 LEU 84 OK 100 100 100 100 3.3-4.5 2683=93, 1.8/2680=89, 2.9/2697=71, 2687/2996=64...(13) HB3 SER 79 - QD1 LEU 84 far 0 99 0 - 5.7-7.3 HA GLN 71 - QD1 LEU 84 far 0 68 0 - 6.0-6.8 HA PRO 112 - QD1 LEU 84 far 0 71 0 - 9.6-10.4 Violated in 1 structures by 0.00 A. Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 4.69 A increased from 3.95 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 75 + QD1 LEU 84 OK 99 99 100 100 3.9-4.8 2695=93, 2.2/2697=85, 3.6/2680=69, 3.6/3006=61...(9) Violated in 2 structures by 0.00 A. Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 0 out of 2 assignments used, quality = 0.00: HA GLU 67 + QB LEU 84 far 0 93 0 - 6.1-7.5 HA LEU 86 + QB LEU 84 far 0 99 0 - 6.5-6.7 Violated in 20 structures by 1.93 A. Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 4.60 A increased from 3.87 A): 1 out of 3 assignments used, quality = 0.99: H LEU 86 + QB LEU 84 OK 99 99 100 100 4.1-4.4 358/1087=74, 383/2.5=74, 361/1079=66, 3023/2.3=59...(15) HZ PHE 47 - QB LEU 84 far 0 90 0 - 6.4-7.2 HD1 TRP 72 - QB LEU 84 far 0 85 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 5.15 A increased from 4.34 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QB LEU 84 OK 97 97 100 100 4.7-5.1 3017/2.5=84, 363/3009=70, 357/1087=66, 364/3015=60...(14) Violated in 0 structures by 0.00 A. Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H GLU 85 + QB LEU 84 OK 100 100 100 100 2.2-2.6 1087=93, 354/1079=68, 3024/2.3=51, 358/3009=38...(16) H GLN 82 - QB LEU 84 far 0 73 0 - 4.1-4.7 HE21 GLN 71 - QB LEU 84 far 0 97 0 - 8.6-10.8 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 2 assignments used, quality = 1.00: H LEU 84 + QB LEU 84 OK 100 100 100 100 2.2-2.6 1079=99, 3025/2.3=59, 354/1087=44, 3022/321=43...(15) H ARG 78 - QB LEU 84 far 0 68 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 1 out of 1 assignment used, quality = 0.90: H MET 83 + QB LEU 84 OK 90 90 100 100 4.0-4.5 353/1079=88, 1074/2.3=74, 356/1087=58, 5.9=51...(13) Violated in 0 structures by 0.00 A. Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + QB LEU 84 OK 93 93 100 100 3.9-4.3 3020/2.5=77, 4.0/3001=74, 3.9/2998=73, 364/3011=63...(11) Violated in 0 structures by 0.00 A. Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + HA LEU 84 OK 93 93 100 100 3.5-4.1 383=86, 358/3.6=84, 3009/2.5=78, 361/3.0=70...(15) HZ PHE 47 - HA LEU 84 far 0 73 0 - 5.9-6.6 HD1 TRP 72 - HA LEU 84 far 0 65 0 - 8.7-9.9 Violated in 0 structures by 0.00 A. Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 1 out of 1 assignment used, quality = 0.85: H LEU 87 + HA LEU 84 OK 85 85 100 100 3.5-3.8 1104/3123=60, 3011/2.5=51, 3091/3124=50, 357/3.6=45...(12) 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 2 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 100 100 3.5-3.6 3.6=100 H GLN 82 - HA LEU 84 far 0 73 0 - 6.4-6.7 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 2 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 100 100 2.7-2.8 3.0=100 H ARG 78 - HA LEU 84 far 0 68 0 - 9.1-10.2 Violated in 0 structures by 0.00 A. Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 1 out of 1 assignment used, quality = 0.93: H VAL 88 + HA LEU 84 OK 93 93 100 100 3.3-3.8 1123/3123=75, 3015/2.5=68, 364/3017=62, 3093/3124=58...(12) 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 2 assignments used, quality = 0.97: H GLU 85 + HG LEU 84 OK 97 97 100 100 3.9-5.1 1087/2.5=97, 5.2=96, 3024/2.1=92, 354/3022=82...(9) HE21 GLN 71 - HG LEU 84 far 0 85 0 - 7.7-10.8 Violated in 0 structures by 0.00 A. Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 4.00 A increased from 3.56 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + HG LEU 84 OK 100 100 100 100 2.3-4.1 1079/321=90, 3025/2.1=85, 5.3=44, 354/3021=38...(11) H ARG 78 - HG LEU 84 far 0 68 0 - 8.7-10.7 Violated in 4 structures by 0.02 A. Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 5.14 A increased from 4.57 A): 1 out of 3 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 93 93 100 100 4.7-5.2 3009/2.3=82, 358/3024=73, 361/1080=68, 383/4.0=64...(10) HZ PHE 47 - QD1 LEU 84 far 0 73 0 - 6.5-7.7 HD1 TRP 72 - QD1 LEU 84 far 0 65 0 - 6.9-8.0 Violated in 3 structures by 0.01 A. Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.33 A increased from 4.08 A): 1 out of 2 assignments used, quality = 0.97: H GLU 85 + QD1 LEU 84 OK 97 97 100 100 4.0-4.2 1087/2.3=90, 354/1080=74, 5.1=61, 3021/2.1=54...(14) HE21 GLN 71 - QD1 LEU 84 far 0 85 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 1 out of 2 assignments used, quality = 1.00: H LEU 84 + QD1 LEU 84 OK 100 100 100 100 1.8-2.1 1080=100, 1079/2.3=75, 3022/2.1=49, 1078/3004=45...(17) H ARG 78 - QD1 LEU 84 far 0 68 0 - 6.2-7.0 Violated in 0 structures by 0.00 A. Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 5.01 A increased from 4.22 A): 2 out of 2 assignments used, quality = 0.88: H GLN 71 + QD1 LEU 84 OK 68 93 73 100 4.6-5.5 3.6/2996=87, 4.0/2573=70, 222/990=68, 277=66...(11) H ARG 74 + QD1 LEU 84 OK 63 63 100 100 3.6-5.0 5.5/2997=61, 4.8/2680=59, 4.8/3006=54, 5.5/3067=51...(14) Violated in 0 structures by 0.00 A. Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 3 assignments used, quality = 0.00: H ARG 66 + QD1 LEU 84 far 0 87 0 - 6.0-7.0 H LEU 65 + QD1 LEU 84 far 0 60 0 - 8.1-8.8 HE ARG 44 + QD1 LEU 84 far 0 71 0 - 8.5-11.5 Violated in 20 structures by 1.77 A. Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 84 + HG3 GLU 81 far 0 96 0 - 4.9-5.8 QD1 LEU 87 + HG3 GLU 81 far 0 96 0 - 7.9-9.1 Violated in 20 structures by 1.08 A. Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 0 out of 9 assignments used, quality = 0.00: QD1 LEU 87 + HG2 GLU 85 far 0 58 0 - 4.9-5.5 QD1 LEU 84 + HG2 GLU 85 far 0 58 0 - 5.4-5.8 QD1 LEU 84 + HG2 GLU 81 far 0 96 0 - 5.7-7.1 QD2 LEU 89 + HG2 GLU 85 far 0 56 0 - 7.1-7.8 QD1 LEU 87 + HG2 GLU 81 far 0 96 0 - 7.8-9.6 QD2 LEU 89 + HG2 GLU 81 far 0 93 0 - 9.3-11.8 QD1 LEU 65 + HG2 GLU 85 far 0 65 0 - 9.5-10.5 QD1 LEU 65 + HG2 GLU 81 far 0 100 0 - 9.5-12.5 Violated in 20 structures by 0.35 A. Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 1 out of 4 assignments used, quality = 0.65: QD2 LEU 86 + HG3 GLU 85 OK 65 68 100 95 1.9-2.6 3031/1.8=67, 2.1/3057=54, 1098/5.1=27, 6.3/325=24...(8) QG1 VAL 88 - HG3 GLU 85 far 0 98 0 - 6.4-6.8 QD1 LEU 93 - HG3 GLU 85 far 0 85 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 1 out of 6 assignments used, quality = 0.66: QD2 LEU 86 + HG2 GLU 85 OK 66 68 100 97 2.0-3.5 3030/1.8=85, ~3057=47, 1098/5.1=32, 7.3/3040=21...(7) QG1 VAL 88 - HG2 GLU 81 far 0 61 0 - 6.2-9.0 QG1 VAL 88 - HG2 GLU 85 far 0 98 0 - 6.5-6.9 QD2 LEU 86 - HG2 GLU 81 far 0 37 0 - 7.9-9.6 QD1 LEU 93 - HG2 GLU 85 far 0 85 0 - 9.3-10.5 Violated in 0 structures by 0.00 A. Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 1 out of 3 assignments used, quality = 0.85: QG1 VAL 88 + HA GLU 85 OK 85 90 100 94 3.3-3.7 2.1/3151=72, 3033/2.5=42, 3.9/3045=41, ~1089=27...(6) QD1 LEU 93 - HA GLU 85 far 0 96 0 - 7.3-8.4 Violated in 0 structures by 0.00 A. Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.87 A increased from 4.59 A): 1 out of 5 assignments used, quality = 0.89: QG1 VAL 88 + QB GLU 85 OK 89 90 100 99 4.4-4.8 3032/2.5=90, ~3151=63, ~1089=43, 2998/5.1=17...(6) QD1 LEU 93 - QB GLU 85 far 0 96 0 - 6.7-7.8 QD2 LEU 118 - QB GLU 85 far 0 99 0 - 9.2-9.7 QD1 LEU 118 - QB GLU 85 far 0 98 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 0 out of 4 assignments used, quality = 0.00: HB2 SER 79 + HG2 GLU 81 far 9 52 18 - 4.2-8.0 HA SER 79 + HG2 GLU 81 far 0 52 0 - 5.4-8.4 HB2 SER 79 + HG2 GLU 85 far 0 89 0 - 6.1-8.3 HA SER 79 + HG2 GLU 85 far 0 89 0 - 8.4-9.3 Violated in 15 structures by 0.67 A. Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 0 out of 2 assignments used, quality = 0.00: HB2 SER 79 + HG3 GLU 85 far 0 89 0 - 7.3-10.0 HA SER 79 + HG3 GLU 85 far 0 89 0 - 9.6-10.8 Violated in 20 structures by 3.13 A. Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 0 out of 1 assignment used, quality = 0.00: H SER 111 + HG3 GLU 85 far 0 100 0 - 7.8-8.9 Violated in 20 structures by 3.93 A. Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 1 out of 3 assignments used, quality = 0.82: H GLU 85 + HG3 GLU 85 OK 82 83 100 99 2.8-3.6 2911/1.8=83, 3.0/325=63, 5.0=49, 358/5.1=30...(11) H GLN 82 - HG3 GLU 85 far 0 100 0 - 5.5-6.6 H GLU 114 - HG3 GLU 85 far 0 76 0 - 9.2-10.0 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 - 8.8-9.8 Violated in 20 structures by 4.65 A. Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 1 out of 4 assignments used, quality = 0.93: H GLU 85 + HG2 GLU 85 OK 93 96 100 97 2.2-2.6 1085=75, 3037/1.8=62, ~325=32, 358/5.1=28...(10) H GLN 82 - HG2 GLU 81 far 3 60 5 - 2.6-5.4 H GLN 82 - HG2 GLU 85 far 0 97 0 - 4.2-5.1 H GLU 85 - HG2 GLU 81 far 0 58 0 - 5.6-7.2 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 - 5.8-6.6 Violated in 20 structures by 2.10 A. Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 1 out of 3 assignments used, quality = 0.65: H GLU 85 + QB GLU 85 OK 65 65 100 100 2.3-2.5 3.4=100 H GLN 82 - QB GLU 85 far 0 100 0 - 5.0-5.5 H GLU 114 - QB GLU 85 far 0 90 0 - 6.3-6.9 Violated in 0 structures by 0.00 A. Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 5.36 A increased from 4.76 A): 1 out of 2 assignments used, quality = 0.21: H GLU 113 + QB GLU 85 OK 21 100 100 21 4.8-5.6 5.0/3784=12, 3725/3738=9 H GLY 110 - QB GLU 85 far 0 99 0 - 7.6-8.4 Violated in 3 structures by 0.02 A. Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 1 out of 3 assignments used, quality = 0.83: H GLU 85 + HA GLU 85 OK 83 83 100 100 2.7-2.8 3.0=100 H GLN 82 - HA GLU 85 far 0 100 0 - 7.0-7.3 H GLU 114 - HA GLU 85 far 0 76 0 - 7.4-8.0 Violated in 0 structures by 0.00 A. Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HA GLU 85 OK 100 100 100 100 3.5-4.2 372=98, 1121/3151=62, 3.9/3032=52, 362/3.6=47...(13) Violated in 1 structures by 0.01 A. Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 86 + HA LEU 86 OK 99 99 100 100 2.6-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 far 0 100 0 - 4.5-5.1 HB3 LEU 65 - HA LEU 86 far 0 89 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 1 out of 2 assignments used, quality = 0.78: QD1 LEU 86 + HB3 LEU 86 OK 78 78 100 100 2.0-2.6 3.1=100 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 4 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.6-3.2 3.1=100 QG1 VAL 88 - HB3 LEU 86 far 0 83 0 - 7.2-8.0 QG2 VAL 77 - HB3 LEU 86 far 0 100 0 - 8.0-10.1 Violated in 0 structures by 0.00 A. Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 87 + QD2 LEU 86 far 0 99 0 - 4.0-4.6 QD1 LEU 84 + QD2 LEU 86 far 0 99 0 - 5.0-6.3 QD2 LEU 89 + QD2 LEU 86 far 0 99 0 - 6.4-7.1 QD1 LEU 65 + QD2 LEU 86 far 0 99 0 - 8.9-9.9 QD2 LEU 89 + QD2 LEU 122 far 0 75 0 - 9.4-9.9 Violated in 20 structures by 1.87 A. Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 8 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG2 ARG 103 + QD2 LEU 122 OK 45 54 100 82 1.9-2.6 1.8/3554=22, 2.5/4008=19, 3555=18, ~4007=17...(14) HG2 ARG 123 - QD2 LEU 122 far 2 72 3 - 2.9-5.9 HB ILE 100 - QD2 LEU 122 far 0 77 0 - 4.1-4.3 HB3 ARG 124 - QD2 LEU 122 far 0 71 0 - 4.8-7.4 HG LEU 87 - QD2 LEU 86 far 0 100 0 - 6.4-6.8 HG LEU 84 - QD2 LEU 86 far 0 99 0 - 6.6-8.4 HG3 PRO 112 - QD2 LEU 86 far 0 97 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 1 out of 6 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 100 100 2.6-3.2 3.1=100 HB3 LEU 89 - QD2 LEU 86 far 0 99 0 - 5.2-5.9 HB3 LEU 65 - QD2 LEU 86 far 0 98 0 - 8.9-10.9 HB3 LEU 93 - QD2 LEU 122 far 0 40 0 - 9.2-10.5 HB3 LEU 93 - QD2 LEU 86 far 0 60 0 - 9.6-11.1 Violated in 0 structures by 0.00 A. Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 0 out of 6 assignments used, quality = 0.00: QG GLU 125 + QD2 LEU 122 far 4 78 5 - 4.0-8.2 HG2 PRO 97 + QD2 LEU 122 far 0 56 0 - 5.1-6.1 HB VAL 88 + QD2 LEU 86 far 0 87 0 - 5.9-6.9 HB2 PRO 126 + QD2 LEU 122 far 0 76 0 - 6.0-12.7 QB GLN 107 + QD2 LEU 122 far 0 76 0 - 6.5-7.7 HB2 LEU 87 + QD2 LEU 86 far 0 78 0 - 6.6-7.1 Violated in 20 structures by 0.95 A. Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.0-2.6 3.1=100 HB3 LEU 89 - QD1 LEU 86 far 0 99 0 - 7.2-7.7 HB3 LEU 65 - QD1 LEU 86 far 0 98 0 - 9.4-10.8 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 6 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 87 - QD1 LEU 86 far 0 100 0 - 5.1-5.5 HG LEU 84 - QD1 LEU 86 far 0 99 0 - 6.5-7.9 HG3 PRO 112 - QD1 LEU 86 far 0 97 0 - 8.9-9.7 HB3 ARG 74 - QD1 LEU 86 far 0 95 0 - 9.4-10.6 QB ARG 48 - QD1 LEU 86 far 0 63 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 1 out of 8 assignments used, quality = 0.97: HB2 LEU 86 + QD1 LEU 86 OK 97 99 100 98 2.0-2.7 3.1=83, 3.2/3080=31, ~827=19, ~3559=18...(18) QE MET 83 - QD1 LEU 86 far 0 100 0 - 4.2-4.8 QB LEU 84 - QD1 LEU 86 far 0 90 0 - 5.5-6.0 HG2 ARG 78 - QD1 LEU 86 far 0 100 0 - 6.1-6.7 HG2 ARG 70 - QD1 LEU 86 far 0 65 0 - 9.0-10.4 HB3 ARG 74 - QD1 LEU 86 far 0 68 0 - 9.4-10.6 QB ARG 48 - QD1 LEU 86 far 0 97 0 - 9.6-11.0 Violated in 0 structures by 0.00 A. Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 1 out of 2 assignments used, quality = 0.93: HG3 MET 83 + QD1 LEU 86 OK 93 99 100 94 1.9-2.7 1.8/3058=65, 4.1/3062=53, 2956/3068=45, 2803/2809=21...(6) QG GLU 90 - QD1 LEU 86 far 0 89 0 - 5.8-8.4 Violated in 1 structures by 0.01 A. Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.80 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLU 85 + QD1 LEU 86 OK 100 100 100 100 4.1-4.7 3030/2.1=90, ~3031=63, 5.1/3080=54, 325/6.3=38...(7) HB2 LEU 89 - QD1 LEU 86 far 0 99 0 - 6.9-7.4 HG3 GLU 76 - QD1 LEU 86 far 0 68 0 - 9.0-12.2 Violated in 0 structures by 0.00 A. Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 1 out of 3 assignments used, quality = 0.72: HG2 MET 83 + QD1 LEU 86 OK 72 73 100 98 2.5-3.6 1.8/3056=88, 4.1/3062=64, 2949/3068=36, 2948/8.9=8 HB2 CYS 69 - QD1 LEU 86 far 0 87 0 - 6.5-8.1 HD3 ARG 44 - QD1 LEU 86 far 0 97 0 - 8.2-9.5 Violated in 0 structures by 0.00 A. Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 4.74 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.81: HD3 ARG 78 + QD1 LEU 86 OK 81 83 100 98 4.4-4.7 2801=81, 1.8/3060=80, 2812/3062=39 QB PRO 40 - QD1 LEU 86 far 0 90 0 - 9.1-9.6 HA ARG 44 - QD1 LEU 86 far 0 85 0 - 9.4-9.8 HB3 TRP 72 - QD1 LEU 86 far 0 97 0 - 9.6-10.2 Violated in 0 structures by 0.00 A. Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 4.73 A increased from 3.99 A): 1 out of 3 assignments used, quality = 0.64: HD2 ARG 78 + QD1 LEU 86 OK 64 68 100 94 3.8-4.7 1.8/3059=79, 2809=65, 2803/3056=22 HA CYS 69 - QD1 LEU 86 far 0 65 0 - 7.6-8.4 HE2 LYS 80 - QD1 LEU 86 far 0 99 0 - 9.2-10.1 Violated in 1 structures by 0.00 A. Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 0 out of 2 assignments used, quality = 0.00: HA LEU 73 + QD1 LEU 86 far 0 100 0 - 6.0-7.2 HD2 ARG 70 + QD1 LEU 86 far 0 100 0 - 8.7-11.9 Violated in 20 structures by 3.09 A. Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 1 out of 1 assignment used, quality = 0.86: HA MET 83 + QD1 LEU 86 OK 86 90 100 96 1.8-2.0 2975/2.1=53, 382/3080=41, 1784/3068=38, 4.1/3056=37...(8) Violated in 0 structures by 0.00 A. Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 1 out of 6 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 86 far 0 90 0 - 5.4-7.0 QE MET 83 - HB3 LEU 86 far 0 100 0 - 5.7-7.1 QB ARG 48 - HB3 LEU 86 far 0 97 0 - 9.5-11.2 HG2 ARG 78 - HB3 LEU 86 far 0 100 0 - 9.5-10.8 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 5 assignments used, quality = 0.95: HG LEU 86 + HB3 LEU 86 OK 95 95 100 100 2.3-3.0 2.9=100 HG LEU 87 - HB3 LEU 86 far 0 97 0 - 4.3-4.9 HG LEU 84 - HB3 LEU 86 far 0 100 0 - 6.7-9.4 HG3 PRO 112 - HB3 LEU 86 far 0 100 0 - 8.9-10.2 HG2 GLN 91 - HB3 LEU 86 far 0 85 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.81: QD2 LEU 73 + HB3 LEU 86 OK 81 83 100 98 3.3-4.0 3068/3.1=54, 1788/1108=36, 1101/3.2=35, 1785/2.9=34...(12) Violated in 2 structures by 0.00 A. Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 5.50 A increased from 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 86 OK 100 100 100 100 4.1-5.5 3068/2.1=100, 3065/2.9=73, 1785/3.6=64, 1102/3076=62...(9) Violated in 0 structures by 0.00 A. Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.90 A increased from 3.47 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 84 OK 100 100 100 100 2.2-3.9 2.1/2997=94, 2937/1636=49, ~2993=38, ~2939=37...(22) Violated in 1 structures by 0.00 A. Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 3.54 A increased from 2.98 A): 1 out of 1 assignment used, quality = 0.96: QD2 LEU 73 + QD1 LEU 86 OK 96 100 100 96 2.9-3.5 3065/3.1=36, 1784/3062=34, 2956/3056=28, 1101/3080=27...(13) Violated in 1 structures by 0.00 A. Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 1 out of 4 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 - 6.7-7.2 HB3 LEU 65 - HB2 LEU 86 far 0 95 0 - 8.8-11.6 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 3 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 100 100 2.2-3.6 3.2=100 HZ PHE 47 - HB3 LEU 86 far 0 95 0 - 6.6-7.2 HD1 TRP 72 - HB3 LEU 86 far 0 90 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 5.50 A increased from 4.79 A): 1 out of 3 assignments used, quality = 0.89: HH2 TRP 72 + HB3 LEU 86 OK 89 97 95 97 5.0-5.6 207/3065=72, 120/5.4=51, 204/6.6=49, 205/6.6=44 HZ2 TRP 72 - HB3 LEU 86 far 0 78 0 - 5.9-6.5 QE PHE 47 - HB3 LEU 86 far 0 87 0 - 6.7-7.1 Violated in 8 structures by 0.03 A. Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 1 out of 3 assignments used, quality = 0.97: H LEU 86 + HB2 LEU 86 OK 97 97 100 100 2.1-3.6 3.2=100 HZ PHE 47 - HB2 LEU 86 far 0 83 0 - 7.1-7.7 HD1 TRP 72 - HB2 LEU 86 far 0 76 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.50 A increased from 5.00 A): 0 out of 3 assignments used, quality = 0.00: HH2 TRP 72 + HB2 LEU 86 far 15 85 18 - 5.3-6.3 HZ2 TRP 72 + HB2 LEU 86 far 0 93 0 - 6.2-7.1 QE PHE 47 + HB2 LEU 86 far 0 97 0 - 7.0-7.6 Violated in 7 structures by 0.03 A. Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 4.40 A increased from 3.52 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + HG LEU 86 OK 100 100 100 100 2.0-4.3 3077/2.1=89, 1099/2.1=87, 3.0/337=83, 5.0=69...(16) HZ PHE 47 - HG LEU 86 far 0 95 0 - 8.6-9.4 Violated in 0 structures by 0.00 A. Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 5.02 A increased from 4.46 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HG LEU 86 OK 100 100 100 100 4.0-5.0 3.6/337=86, 1105/2.1=85, 1108/2.9=84, 5.4=78...(13) Violated in 1 structures by 0.00 A. Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 1 out of 2 assignments used, quality = 1.00: H LEU 86 + QD2 LEU 86 OK 100 100 100 100 1.9-3.1 1098=98, 3.0/827=69, 1099/2.1=65, 3075/2.1=49...(18) HZ PHE 47 - QD2 LEU 86 far 0 95 0 - 7.9-8.3 Violated in 0 structures by 0.00 A. Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.57 A increased from 4.06 A): 2 out of 5 assignments used, quality = 0.70: H ARG 103 + QD2 LEU 122 OK 50 54 100 93 4.0-4.7 3994/2.1=59, 3562/3554=34, 1963/4008=31, 4.0/3556=29...(7) H ILE 100 + QD2 LEU 122 OK 40 63 100 63 4.2-4.5 ~4005=49, 3.0/425=18, ~425=12 HH2 TRP 72 - QD2 LEU 86 far 0 85 0 - 7.2-7.6 HZ2 TRP 72 - QD2 LEU 86 far 0 93 0 - 7.7-8.1 QE PHE 47 - QD2 LEU 86 far 0 97 0 - 7.7-8.2 Violated in 0 structures by 0.00 A. Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 0 out of 4 assignments used, quality = 0.00: H ARG 124 + QD2 LEU 122 far 6 78 8 - 2.8-4.6 H ARG 78 + QD2 LEU 86 far 0 73 0 - 8.0-9.5 H ARG 108 + QD2 LEU 122 far 0 68 0 - 8.2-8.9 H LEU 73 + QD2 LEU 86 far 0 97 0 - 8.9-9.9 Violated in 19 structures by 0.91 A. Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 1 out of 3 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 86 OK 100 100 100 100 3.2-3.7 1099=97, 3077/2.1=72, 3.2/3055=68, 3075/2.1=53...(20) HZ PHE 47 - QD1 LEU 86 far 0 95 0 - 7.8-8.3 HD1 TRP 72 - QD1 LEU 86 far 0 90 0 - 8.5-9.0 Violated in 0 structures by 0.00 A. Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 0 out of 3 assignments used, quality = 0.00: HZ2 TRP 72 + QD1 LEU 86 far 0 98 0 - 5.6-6.1 QE PHE 47 + QD1 LEU 86 far 0 95 0 - 7.5-7.8 H TRP 72 + QD1 LEU 86 far 0 97 0 - 8.9-9.6 Violated in 20 structures by 1.02 A. Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 100 100 4.1-4.3 4.7=100 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 1 assignment used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 100 100 2.2-3.1 4.1=100 Violated in 0 structures by 0.00 A. Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 1 out of 1 assignment used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 100 100 2.4-3.5 4.1=100 Violated in 0 structures by 0.00 A. Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 1 out of 4 assignments used, quality = 0.69: H ARG 103 + HA ARG 103 OK 69 69 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 67 0 - 7.0-7.4 QE PHE 47 - HA LEU 86 far 0 95 0 - 7.6-7.9 HZ2 TRP 72 - HA LEU 86 far 0 98 0 - 8.5-9.2 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 2 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 100 100 2.7-2.8 3.0=100 HZ PHE 47 - HA LEU 86 far 0 95 0 - 7.3-7.6 Violated in 0 structures by 0.00 A. Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.92 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.72: H GLU 90 + HA LEU 86 OK 72 73 100 99 4.2-5.0 408=69, 412/3088=56, 4.6/1888=53, 4.6/1886=48...(7) H GLY 94 - HA LEU 86 far 0 100 0 - 9.7-10.5 Violated in 2 structures by 0.00 A. Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.67 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.96: H LEU 89 + HA LEU 86 OK 96 97 100 99 4.4-4.7 366/3.6=59, 4.0/1888=54, 1131/1886=51, 404/408=50...(10) H GLN 101 - HA ARG 103 far 0 47 0 - 6.8-7.0 H GLY 127 - HA ARG 103 far 0 34 0 - 7.6-21.2 Violated in 0 structures by 0.00 A. Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.98 A increased from 3.75 A): 1 out of 2 assignments used, quality = 0.78: HZ3 TRP 72 + QD2 LEU 87 OK 78 78 100 100 3.3-3.9 2.4/204=82, 215=78, 216/2.1=54, 4.3/192=45...(11) HE3 TRP 72 - QD2 LEU 87 far 0 99 0 - 4.7-5.5 Violated in 0 structures by 0.00 A. Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HH2 TRP 72 + QD2 LEU 87 OK 100 100 100 100 1.9-2.4 204=100, 2.5/192=48, 2.4/215=47, 205/2.1=45...(11) QE PHE 47 - QD2 LEU 87 far 0 65 0 - 4.1-4.6 H GLU 67 - QD2 LEU 87 far 0 99 0 - 9.2-10.4 Violated in 0 structures by 0.00 A. Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + QD2 LEU 87 OK 97 97 100 100 1.8-2.4 1106=89, 1104/2.1=68, 3.0/847=63, 3100/2.1=60...(18) Violated in 0 structures by 0.00 A. Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 5.27 A increased from 4.96 A): 1 out of 1 assignment used, quality = 0.98: H GLU 90 + QD2 LEU 87 OK 98 100 100 98 5.0-5.3 407/847=81, 367/3093=58, 408/6.3=40, 404/7.5=33...(6) Violated in 1 structures by 0.00 A. Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.97: H VAL 88 + QD2 LEU 87 OK 97 97 100 100 3.7-4.0 1123/2.1=81, 3.6/847=74, 1118/2.1=69, 5.0=68...(20) Violated in 0 structures by 0.00 A. Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.69 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.57: HE3 TRP 72 + QD1 LEU 87 OK 57 57 100 99 3.8-4.5 2.5/216=63, 4.3/205=58, ~215=57, ~3089=56...(9) Violated in 0 structures by 0.00 A. Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + QD1 LEU 87 OK 97 97 100 100 3.5-4.2 205=97, 204/2.1=92, 203/2.1=75, 2.4/216=57...(15) QE PHE 47 + QD1 LEU 87 OK 85 85 100 100 3.6-4.2 2.2/292=60, ~3099=44, ~296=43, ~290=39...(15) HZ2 TRP 72 - QD1 LEU 87 far 13 76 18 - 4.4-5.2 H GLU 67 - QD1 LEU 87 far 0 100 0 - 6.6-8.0 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 2 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.5-1.7 1104=99, 1106/2.1=73, 3100/2.1=69, 1110/3.1=63...(20) H ARG 46 - QD1 LEU 87 far 0 60 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 1 out of 3 assignments used, quality = 0.89: H LEU 84 + QD1 LEU 87 OK 89 89 100 100 3.6-4.2 3.0/3123=87, 1081/3115=53, ~3124=44, 1082/3133=43...(12) H ARG 78 - QD1 LEU 87 far 0 100 0 - 8.3-9.3 H CYS 49 - QD1 LEU 87 far 0 100 0 - 9.1-10.0 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 1 assignment used, quality = 0.97: H VAL 88 + QD1 LEU 87 OK 97 97 100 100 1.7-2.1 1123=97, 3093/2.1=79, 364/1104=75, 1118/2.1=74...(23) Violated in 0 structures by 0.00 A. Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.61 A increased from 4.34 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HG LEU 87 OK 92 92 100 100 4.2-4.7 296=83, 292/2.1=79, 290/3.0=69, 3103/3.0=58...(10) H LEU 86 - HG LEU 87 far 0 100 0 - 5.8-6.1 HD1 TRP 72 - HG LEU 87 far 0 87 0 - 6.5-7.2 Violated in 4 structures by 0.03 A. Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H LEU 87 + HG LEU 87 OK 100 100 100 100 3.4-3.5 1104/2.1=77, 1106/2.1=72, 1110/3.0=66, 3.0/347=52...(17) H ARG 46 - HG LEU 87 far 0 60 0 - 9.4-10.2 Violated in 0 structures by 0.00 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 1 assignment used, quality = 0.97: H VAL 88 + HG LEU 87 OK 97 97 100 100 4.1-4.4 1118=93, 1123/2.1=92, 3093/2.1=88, 1119/3.0=81...(17) Violated in 0 structures by 0.00 A. Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.92: HZ PHE 47 + HB3 LEU 87 OK 92 92 100 100 2.5-3.4 290/1.8=89, 292/3.1=74, 3099/3.0=73, 321/4.4=52...(10) H LEU 86 - HB3 LEU 87 far 0 100 0 - 6.3-6.5 HD1 TRP 72 - HB3 LEU 87 far 0 87 0 - 8.3-9.2 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 1 assignment used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 100 100 3.8-4.1 4.4=100 Violated in 0 structures by 0.00 A. Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 1 out of 3 assignments used, quality = 0.78: HZ PHE 47 + HB2 LEU 87 OK 78 78 100 100 2.0-2.4 3103/1.8=74, 290=72, 3099/3.0=68, 292/3.1=60...(10) H LEU 86 - HB2 LEU 87 far 0 96 0 - 5.6-6.1 HD1 TRP 72 - HB2 LEU 87 far 0 71 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB2 LEU 87 OK 97 97 100 100 3.0-3.2 4.0=100 Violated in 0 structures by 0.00 A. Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 1 out of 1 assignment used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 100 100 100 100 2.3-2.9 4.4=92, 1119/1.8=84, 364/1110=70, 1123/3.1=68...(19) Violated in 0 structures by 0.00 A. Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 1 out of 1 assignment used, quality = 0.97: H LEU 87 + HB3 LEU 87 OK 97 97 100 100 3.4-3.6 4.0=100 Violated in 0 structures by 0.00 A. Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 100 100 1.9-1.9 2.1=100 QD1 LEU 84 - QD2 LEU 87 far 0 100 0 - 4.5-5.3 QD1 LEU 65 - QD2 LEU 87 far 0 96 0 - 7.1-8.0 QD2 LEU 89 - QD2 LEU 87 far 0 100 0 - 7.3-7.5 QD2 LEU 45 - QD2 LEU 87 far 0 96 0 - 7.7-9.9 Violated in 0 structures by 0.00 A. Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 1 out of 4 assignments used, quality = 0.32: QD1 LEU 73 + QD2 LEU 87 OK 32 99 33 99 2.7-4.2 3115/2.1=68, 2.1/3134=57, 3125/2.1=32, ~3133=28...(18) HB3 ARG 44 - QD2 LEU 87 far 0 81 0 - 5.4-7.8 QD2 LEU 62 - QD2 LEU 87 far 0 96 0 - 8.0-8.4 Violated in 15 structures by 0.59 A. Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 1 out of 6 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 HG LEU 86 - QD2 LEU 87 far 0 100 0 - 3.7-4.0 HG LEU 84 - QD2 LEU 87 far 0 92 0 - 5.8-7.3 QB ARG 48 - QD2 LEU 87 far 0 81 0 - 6.3-7.6 HG3 PRO 112 - QD2 LEU 87 far 0 87 0 - 8.3-9.1 HB3 ARG 74 - QD2 LEU 87 far 0 99 0 - 9.3-10.7 Violated in 0 structures by 0.00 A. Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 100 100 3.2-3.2 3.1=100 HB VAL 88 - QD2 LEU 87 far 0 100 0 - 5.6-6.1 HG2 GLU 41 - QD2 LEU 87 far 0 97 0 - 9.5-12.5 Violated in 0 structures by 0.00 A. Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 1 out of 10 assignments used, quality = 0.75: HB2 LEU 86 + QD2 LEU 87 OK 75 98 100 77 1.9-2.6 4.1/3091=29, 3.2/1097=26, 3117/2.1=23, 5.4/847=18...(8) QE MET 83 - QD2 LEU 87 far 0 87 0 - 5.0-5.8 QB LEU 84 - QD2 LEU 87 far 0 100 0 - 5.3-5.8 QB ARG 48 - QD2 LEU 87 far 0 65 0 - 6.3-7.6 HG LEU 89 - QD2 LEU 87 far 0 73 0 - 7.5-8.3 HG2 ARG 70 - QD2 LEU 87 far 0 97 0 - 8.5-10.0 HG2 ARG 78 - QD2 LEU 87 far 0 95 0 - 8.7-10.1 QD LYS 80 - QD2 LEU 87 far 0 93 0 - 9.4-10.8 HB2 LEU 45 - QD2 LEU 87 far 0 100 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.98: QD1 LEU 73 + QD1 LEU 87 OK 98 99 100 99 1.7-2.6 3110/2.1=56, 1918=41, 2.1/3133=41, 3125/2.1=27...(23) ?HB3 LEU 73 - QD1 LEU 87 far 6 39 15 - 2.5-4.7 HB3 ARG 44 - QD1 LEU 87 far 0 81 0 - 6.2-7.7 QD2 LEU 62 - QD1 LEU 87 far 0 96 0 - 6.3-7.1 Violated in 0 structures by 0.00 A. Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 100 100 1.9-1.9 2.1=100 ?HB3 LEU 73 - QD1 LEU 87 far 15 100 15 - 2.5-4.7 HG LEU 65 - QD1 LEU 87 far 0 63 0 - 5.4-8.0 Violated in 0 structures by 0.00 A. Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.70 A increased from 3.12 A): 2 out of 10 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 87 OK 99 100 100 99 3.5-3.7 2.5/3123=69, 2939/3115=46, 3.3/3097=38, 3011/1104=30...(17) HB2 LEU 86 + QD1 LEU 87 OK 93 98 98 98 2.4-3.9 3114/2.1=83, 4.1/1104=44, 5.4/348=27, ~1097=25...(10) ?HB3 LEU 73 - QD1 LEU 87 poor 9 28 33 - 2.5-4.7 QE MET 83 - QD1 LEU 87 far 0 87 0 - 4.1-5.1 HG2 ARG 70 - QD1 LEU 87 far 0 97 0 - 6.1-7.7 QB ARG 48 - QD1 LEU 87 far 0 65 0 - 7.0-8.2 HG LEU 89 - QD1 LEU 87 far 0 73 0 - 7.6-7.9 QD LYS 80 - QD1 LEU 87 far 0 93 0 - 8.1-9.0 HG2 ARG 78 - QD1 LEU 87 far 0 95 0 - 8.9-10.1 HB2 LEU 62 - QD1 LEU 87 far 0 100 0 - 9.4-10.5 Violated in 0 structures by 0.00 A. Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 1 out of 6 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 87 far 2 92 3 - 3.4-5.1 HG LEU 86 - QD1 LEU 87 far 0 100 0 - 3.6-5.3 HG3 PRO 112 - QD1 LEU 87 far 0 87 0 - 6.6-7.4 QB ARG 48 - QD1 LEU 87 far 0 81 0 - 7.0-8.2 HB3 ARG 74 - QD1 LEU 87 far 0 99 0 - 8.1-9.3 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 2 assignments used, quality = 0.99: HB2 LEU 87 + QD1 LEU 87 OK 99 99 100 100 2.2-2.3 3.1=100 HB VAL 88 - QD1 LEU 87 far 5 97 5 - 3.7-4.2 Violated in 0 structures by 0.00 A. Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 1 out of 4 assignments used, quality = 0.99: HA LEU 84 + QD1 LEU 87 OK 99 100 100 99 2.0-2.2 318=50, 3124/2.1=39, 2940/3115=36, 3128/2.1=33...(16) HA LEU 62 - QD1 LEU 87 far 0 81 0 - 7.6-8.6 HA LEU 45 - QD1 LEU 87 far 0 100 0 - 8.8-9.5 HA3 GLY 94 - QD1 LEU 87 far 0 100 0 - 9.9-10.2 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): 1 out of 4 assignments used, quality = 1.00: HA LEU 84 + QD2 LEU 87 OK 100 100 100 100 3.8-4.5 3123/2.1=96, 3128/2.1=68, 2940/3110=64, 3017/3091=59...(12) HA LEU 45 - QD2 LEU 87 far 0 100 0 - 8.3-8.9 HA3 GLY 94 - QD2 LEU 87 far 0 100 0 - 9.2-9.7 HA LEU 62 - QD2 LEU 87 far 0 81 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 1 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HG LEU 87 OK 99 99 100 100 2.6-4.3 3115/2.1=99, 3110/2.1=97, 2.1/3132=74, ~3134=63...(18) ?HB3 LEU 73 - HG LEU 87 poor 13 39 33 - 3.1-6.0 HB3 ARG 44 - HG LEU 87 far 0 81 0 - 5.2-7.6 QD2 LEU 62 - HG LEU 87 far 0 96 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 - HG LEU 87 far 2 95 3 - 3.1-6.0 QD1 LEU 84 - HG LEU 87 far 0 100 0 - 4.8-5.8 QD1 LEU 65 - HG LEU 87 far 0 96 0 - 7.6-8.5 QD2 LEU 45 - HG LEU 87 far 0 96 0 - 8.3-10.5 QD2 LEU 89 - HG LEU 87 far 0 100 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 100 100 2.1-2.1 2.1=100 ?HB3 LEU 73 + HG LEU 87 OK 21 100 33 65 3.1-6.0 1895/3125=33, 1894/3132=32, 1933/2.1=21 HG LEU 65 - HG LEU 87 far 0 63 0 - 7.3-9.9 Violated in 0 structures by 0.00 A. Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.82 A increased from 4.53 A): 1 out of 3 assignments used, quality = 1.00: HA LEU 84 + HG LEU 87 OK 100 100 100 100 4.4-4.8 3123/2.1=97, 3124/2.1=79, 3131/3.0=62, 2940/3125=54...(10) HA LEU 45 - HG LEU 87 far 0 100 0 - 8.4-9.3 HA LYS 80 - HG LEU 87 far 0 73 0 - 8.8-10.0 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 3 assignments used, quality = 0.00: HG LEU 89 + HB2 LEU 87 far 0 97 0 - 8.6-9.5 HG2 ARG 70 + HB2 LEU 87 far 0 73 0 - 8.7-11.0 Violated in 20 structures by 3.08 A. Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.50 A increased from 5.21 A): 1 out of 4 assignments used, quality = 0.97: QD1 LEU 73 + HB2 LEU 87 OK 97 100 98 100 3.8-5.3 3115/3.1=98, 3110/3.1=97, 3125/3.0=84, 1103/1110=72...(15) ?HB3 LEU 73 - HB2 LEU 87 far 5 39 13 - 5.0-8.0 HB3 ARG 44 - HB2 LEU 87 far 0 92 0 - 6.6-9.0 QD2 LEU 62 - HB2 LEU 87 far 0 99 0 - 7.2-7.8 Violated in 0 structures by 0.00 A. Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.96 A increased from 4.41 A): 1 out of 6 assignments used, quality = 0.97: HA LEU 84 + HB2 LEU 87 OK 97 97 100 100 4.3-5.1 3123/3.1=79, 3128/3.0=68, 3124/3.1=63, 3017/4.0=62...(9) HA ARG 66 - HB2 LEU 87 far 0 65 0 - 6.0-7.4 HA LEU 62 - HB2 LEU 87 far 0 99 0 - 8.4-9.2 HA LEU 45 - HB2 LEU 87 far 0 97 0 - 8.8-9.4 HA3 GLY 94 - HB2 LEU 87 far 0 90 0 - 9.4-9.9 HA LYS 80 - HB2 LEU 87 far 0 89 0 - 9.6-10.5 Violated in 3 structures by 0.02 A. Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HG LEU 87 OK 100 100 100 100 1.8-2.7 3134/2.1=94, 3133/2.1=89, 2.1/3125=74, ~3115=70...(19) Violated in 0 structures by 0.00 A. Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD1 LEU 87 OK 100 100 100 100 1.7-2.3 2.1/3115=88, 3134/2.1=78, 3132/2.1=51, ~3110=49...(25) Violated in 0 structures by 0.00 A. Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + QD2 LEU 87 OK 100 100 100 100 1.8-2.5 2.1/3110=73, 3133/2.1=57, 1780=41, ~3115=41...(22) Violated in 0 structures by 0.00 A. Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 86 - HB VAL 88 far 0 83 0 - 5.9-6.9 QD1 LEU 93 - HB VAL 88 far 0 71 0 - 7.7-8.3 QD1 LEU 118 - HB2 PRO 126 far 0 68 0 - 8.4-17.4 QG2 ILE 100 - HB2 PRO 126 far 0 89 0 - 8.6-14.9 QD2 LEU 118 - HB2 PRO 126 far 0 92 0 - 9.2-18.1 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 4 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QG1 VAL 119 - QG1 VAL 88 far 0 76 0 - 7.7-8.0 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 7 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 100 100 1.9-2.1 2.1=100 QD2 LEU 86 - QG2 VAL 88 far 0 83 0 - 4.6-6.4 QD1 LEU 93 - QG2 VAL 88 far 0 71 0 - 7.1-8.4 QG2 VAL 77 - QG2 VAL 88 far 0 73 0 - 8.9-10.4 QD2 LEU 118 - QG2 VAL 88 far 0 100 0 - 9.8-10.8 QD1 LEU 118 - QG2 VAL 88 far 0 78 0 - 9.9-11.0 Violated in 0 structures by 0.00 A. Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 5.50 A increased from 4.43 A): 1 out of 6 assignments used, quality = 0.80: QB LEU 84 + HA VAL 88 OK 80 81 100 99 5.0-5.6 3001/3.0=72, 2998/3.2=70, 3015/3.0=60, ~3020=51...(7) HG LEU 89 - HA VAL 88 far 0 100 0 - 7.2-7.7 HB2 LEU 86 - HA VAL 88 far 0 57 0 - 7.3-8.3 HB2 LEU 62 - HA VAL 88 far 0 87 0 - 7.7-8.5 HG2 ARG 70 - HA VAL 88 far 0 97 0 - 8.7-11.8 Violated in 3 structures by 0.02 A. Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 1 out of 5 assignments used, quality = 0.63: HB3 PRO 112 + HA VAL 88 OK 63 63 100 100 4.1-4.5 ~3794=50, 3796/3.2=47, ~3777=46, ~3149=44...(14) QB ARG 66 - HA VAL 88 far 2 85 3 - 4.9-6.5 QB ALA 61 - HA VAL 88 far 0 95 0 - 6.2-7.2 HG LEU 96 - HA VAL 88 far 0 99 0 - 9.8-12.3 HB2 LYS 80 - HA VAL 88 far 0 99 0 - 10.0-12.7 Violated in 1 structures by 0.01 A. Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 1 out of 3 assignments used, quality = 0.96: QD2 LEU 65 + HA VAL 88 OK 96 97 100 99 2.2-4.3 319/95=66, 291/88=62, 2374/3141=42, ~3146=42...(9) HG2 ARG 44 - HA VAL 88 far 0 89 0 - 9.4-12.3 Violated in 0 structures by 0.00 A. Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 62 + HA VAL 88 OK 97 97 100 100 4.1-4.8 2262/3.2=90, ~2270=57, 1133/3.6=52, 2310/95=49...(10) QD1 LEU 73 - HA VAL 88 far 0 90 0 - 5.8-7.1 HB3 ARG 44 - HA VAL 88 far 0 100 0 - 9.9-11.9 Violated in 0 structures by 0.00 A. Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 1 out of 2 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 far 7 100 8 - 3.2-3.5 Violated in 0 structures by 0.00 A. Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 1 out of 3 assignments used, quality = 0.99: HB VAL 88 + QG1 VAL 88 OK 99 99 100 100 2.1-2.1 2.1=100 HB2 LEU 87 - QG1 VAL 88 far 0 100 0 - 5.3-5.4 HG3 GLU 60 - QG1 VAL 88 far 0 73 0 - 9.5-10.4 Violated in 0 structures by 0.00 A. Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 0 out of 7 assignments used, quality = 0.00: QG ARG 66 + QG2 VAL 88 far 0 99 0 - 3.9-5.0 HG2 LYS 80 + QG2 VAL 88 far 0 76 0 - 6.6-8.7 QG ARG 48 + QG2 VAL 88 far 0 85 0 - 7.1-8.9 QB ALA 43 + QG2 VAL 88 far 0 97 0 - 7.1-7.8 QB ALA 95 + QG2 VAL 88 far 0 95 0 - 7.5-7.8 QG ARG 74 + QG2 VAL 88 far 0 95 0 - 8.3-9.2 Violated in 20 structures by 0.95 A. Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.78 A increased from 3.18 A): 2 out of 5 assignments used, quality = 0.96: QB ARG 66 + QG2 VAL 88 OK 95 95 100 100 2.1-3.7 2425=94, 2.5/2429=71, 3147/2.1=67, 3.3/944=52...(10) HG LEU 84 + QG2 VAL 88 OK 35 60 73 80 2.8-4.4 ~2998=34, ~3001=34, 5.2/1089=26, ~3138=19...(6) HG3 PRO 112 - QG2 VAL 88 far 2 68 3 - 3.6-4.9 HG2 GLN 91 - QG2 VAL 88 far 0 97 0 - 5.2-6.6 HB2 LYS 80 - QG2 VAL 88 far 0 71 0 - 5.7-8.1 Violated in 0 structures by 0.00 A. Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 1 out of 9 assignments used, quality = 0.69: HB2 LEU 65 + QG1 VAL 88 OK 69 78 100 89 2.0-3.0 1.8/2364=46, 2365=35, 4.6/945=24, 2366/2262=19...(10) QB GLU 76 - QG1 VAL 77 far 0 77 0 - 3.6-5.1 HG LEU 93 - QG1 VAL 88 far 0 63 0 - 6.1-9.0 QB ARG 70 - QG1 VAL 88 far 0 97 0 - 6.6-7.0 QG PRO 75 - QG1 VAL 77 far 0 86 0 - 7.1-8.1 HB3 GLU 81 - QG1 VAL 88 far 0 60 0 - 7.2-8.7 QG PRO 75 - QG1 VAL 88 far 0 87 0 - 8.4-9.6 HB2 PRO 109 - QG1 VAL 88 far 0 78 0 - 9.2-9.6 QB ARG 70 - QG1 VAL 77 far 0 97 0 - 9.8-11.5 Violated in 0 structures by 0.00 A. Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.79 A increased from 3.19 A): 1 out of 6 assignments used, quality = 1.00: QB ARG 66 + QG1 VAL 88 OK 100 100 100 100 2.6-3.8 2426=95, 2425/2.1=70, 2.5/3845=57, 941/945=52...(12) HG2 GLN 91 - QG1 VAL 88 far 0 87 0 - 5.1-6.6 HB2 LYS 80 - QG1 VAL 88 far 0 89 0 - 7.3-9.8 HG LEU 96 - QG1 VAL 88 far 0 87 0 - 8.0-10.0 HB3 PRO 109 - QG1 VAL 88 far 0 57 0 - 8.2-8.5 HB2 LYS 80 - QG1 VAL 77 far 0 88 0 - 9.4-10.9 Violated in 1 structures by 0.00 A. Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 4.24 A increased from 3.77 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 62 + QG2 VAL 88 OK 100 100 100 100 3.7-4.3 2262/2.1=93, ~2270=52, 3141/676=44, 3749/3149=42...(10) QD1 LEU 73 + QG2 VAL 88 OK 79 99 95 84 3.5-4.8 1124/1121=39, 1103/1107=32, 3115/6.6=22, 3110/6.6=22...(7) HB3 ARG 44 - QG2 VAL 88 far 0 99 0 - 8.3-9.7 Violated in 0 structures by 0.00 A. Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.99 A increased from 3.54 A): 1 out of 1 assignment used, quality = 1.00: HG2 PRO 112 + QG2 VAL 88 OK 100 100 100 100 2.2-4.0 3789/2.1=64, ~3777=53, 3788=50, 1.8/3778=47...(12) Violated in 1 structures by 0.00 A. Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 0 out of 4 assignments used, quality = 0.00: HA CYS 69 + QG2 VAL 88 far 2 92 3 - 4.2-5.4 HD2 ARG 66 + QG2 VAL 88 far 0 96 0 - 5.3-7.0 HB2 PHE 92 + QG2 VAL 88 far 0 100 0 - 5.4-6.3 HE2 LYS 80 + QG2 VAL 88 far 0 83 0 - 7.7-9.8 Violated in 20 structures by 0.54 A. Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 1 out of 6 assignments used, quality = 0.94: HA GLU 85 + QG2 VAL 88 OK 94 100 100 94 1.8-3.6 3032/2.1=66, 3045/1121=46, 3.0/1089=40, ~3033=27...(7) HA ALA 63 - QG2 VAL 88 far 0 63 0 - 5.7-6.8 HA LEU 68 - QG2 VAL 88 far 0 99 0 - 6.7-7.5 HA ALA 43 - QG2 VAL 88 far 0 68 0 - 9.4-10.4 HA GLU 114 - QG2 VAL 88 far 0 93 0 - 9.8-11.0 HA TYR 52 - QG2 VAL 88 far 0 63 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 1 out of 5 assignments used, quality = 0.31: H GLY 128 + HB2 PRO 126 OK 31 89 100 35 2.4-3.8 6.5=31, 2.5/586=6 H ARG 70 - HB VAL 88 far 0 96 0 - 5.8-8.0 H ALA 115 - HB VAL 88 far 0 100 0 - 8.6-9.2 H GLY 121 - HB2 PRO 126 far 0 80 0 - 8.8-15.5 H VAL 104 - HB2 PRO 126 far 0 80 0 - 9.7-20.4 Violated in 2 structures by 0.00 A. Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 1 out of 2 assignments used, quality = 0.96: HZ PHE 47 + HA VAL 88 OK 96 96 100 100 2.2-3.0 88=91, 2.2/95=67, 294/3.2=54, 321/3.0=47...(13) H LEU 86 - HA VAL 88 far 0 100 0 - 6.6-6.8 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 5 assignments used, quality = 1.00: QE PHE 47 + HA VAL 88 OK 100 100 100 100 1.9-2.8 95=96, 2.2/88=85, 316/3.2=65, 2762/3.2=55...(16) H GLU 67 - HA VAL 88 far 0 87 0 - 7.0-7.8 HH2 TRP 72 - HA VAL 88 far 0 63 0 - 7.2-7.9 HZ2 TRP 72 - HA VAL 88 far 0 100 0 - 9.5-10.1 H TRP 72 - HA VAL 88 far 0 73 0 - 9.9-10.4 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 2 assignments used, quality = 0.98: H GLN 91 + HA VAL 88 OK 98 99 100 98 3.7-3.9 85/88=65, 413/3158=56, 98/95=45, 1153/3140=40...(8) H ALA 115 - HA VAL 88 far 0 76 0 - 9.9-10.4 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 3 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 - 6.9-7.8 H ALA 116 - HA VAL 88 far 0 93 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HA VAL 88 OK 92 92 100 100 2.7-2.7 3.0=100 Violated in 0 structures by 0.00 A. Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 1 out of 1 assignment used, quality = 0.92: H PHE 92 + HA VAL 88 OK 92 92 100 100 3.4-3.7 1169/3.2=70, 413/3155=63, 1165/3.0=54, 425/95=45...(11) Violated in 0 structures by 0.00 A. Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 1 out of 3 assignments used, quality = 0.81: H LEU 89 + HB VAL 88 OK 81 81 100 100 2.4-2.8 4.4=96, 3166/2.1=83, 3163/2.1=74, 365/4.0=57...(12) H LEU 68 - HB VAL 88 far 0 90 0 - 5.6-9.2 H ALA 116 - HB VAL 88 far 0 76 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + HB VAL 88 OK 92 92 100 100 2.6-2.7 4.0=94, 3161/2.1=82, 2768/2.1=67, 401/1130=57...(14) Violated in 0 structures by 0.00 A. Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 1 out of 1 assignment used, quality = 0.92: H VAL 88 + QG2 VAL 88 OK 92 92 100 100 1.9-2.1 1121=92, 3.0/676=55, 3160/2.1=52, 2768/2.1=50...(20) 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 1 assignment used, quality = 0.97: H ARG 66 + QG2 VAL 88 OK 97 97 100 100 2.7-3.9 944=97, 945/2.1=74, 3.0/2429=73, 941/2425=63...(10) Violated in 1 structures by 0.01 A. Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 1 out of 3 assignments used, quality = 0.60: H LEU 89 + QG2 VAL 88 OK 60 60 100 100 1.8-3.9 4.3=93, 3166/2.1=77, 3.6/676=70, 3159/2.1=67...(16) H LEU 68 - QG2 VAL 88 far 0 73 0 - 4.9-5.8 H SER 79 - QG2 VAL 88 far 0 100 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 1 out of 4 assignments used, quality = 0.98: QE PHE 47 + QG2 VAL 88 OK 98 98 100 100 2.4-3.3 316=96, 2.2/294=65, 2762/2.1=59, 95/3.2=56...(16) H GLU 67 - QG2 VAL 88 far 0 97 0 - 4.4-5.3 HH2 TRP 72 - QG2 VAL 88 far 0 83 0 - 6.1-6.8 HZ2 TRP 72 - QG2 VAL 88 far 0 95 0 - 7.8-8.3 Violated in 0 structures by 0.00 A. Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.69 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.85: QD PHE 47 + QG2 VAL 88 OK 85 87 98 100 4.0-4.7 2.2/3164=87, 3.8/294=61, 2761/2.1=57, ~2762=53...(8) Violated in 3 structures by 0.04 A. Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 1 out of 4 assignments used, quality = 0.80: H LEU 89 + QG1 VAL 88 OK 80 81 100 100 3.3-3.6 4.3=73, 1130/2.1=68, 3163/2.1=60, 365/1122=46...(16) H LEU 68 - QG1 VAL 88 far 0 90 0 - 5.7-6.9 H ALA 116 - QG1 VAL 88 far 0 76 0 - 6.4-6.8 H SER 79 - QG1 VAL 77 far 0 95 0 - 6.7-7.4 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 1 assignment used, quality = 0.76: H VAL 88 + QG1 VAL 88 OK 76 76 100 100 3.8-3.8 3.9=100 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 2 assignments used, quality = 0.92: HB2 PHE 92 + HA LEU 89 OK 92 100 100 92 2.6-3.0 3185/856=50, 2.4/3192=46, 473/3.0=36, 3238/3177=26...(6) HE2 LYS 80 - HA GLN 82 far 0 52 0 - 7.0-8.5 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 8 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 2.4-3.0 3.1=100 QD1 LEU 84 -?HB3 LEU 73 poor 18 51 35 - 3.0-4.9 QD1 LEU 87 -?HB3 LEU 73 poor 17 51 33 - 2.5-4.7 QD1 LEU 87 - HB3 LEU 89 far 0 100 0 - 5.8-6.3 QD1 LEU 65 - HB3 LEU 89 far 0 96 0 - 6.4-7.5 QD1 LEU 84 - HB3 LEU 89 far 0 100 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 1 out of 10 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 89 far 0 96 0 - 6.0-6.9 HG3 PRO 109 - HB3 LEU 89 far 0 100 0 - 6.6-8.2 HB2 LEU 86 - HB3 LEU 89 far 0 81 0 - 6.7-7.2 HB2 LEU 62 - HB3 LEU 89 far 0 98 0 - 9.6-10.6 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 6 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HG3 GLU 85 - HB3 LEU 89 far 0 96 0 - 4.4-5.0 HG3 GLU 114 - HB3 LEU 89 far 0 100 0 - 7.4-8.8 Violated in 0 structures by 0.00 A. Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 86 - HB2 LEU 89 far 0 100 0 - 6.0-6.8 HB3 LEU 65 - HB2 LEU 89 far 0 96 0 - 7.9-9.3 HB3 LEU 62 - HB2 LEU 89 far 0 76 0 - 8.7-10.9 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 4 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 100 100 2.2-3.0 3.0=100 HB3 LEU 86 - HG LEU 89 far 0 100 0 - 8.1-8.8 HB3 LEU 62 - HG LEU 89 far 0 76 0 - 8.2-11.4 HB3 LEU 65 - HG LEU 89 far 0 96 0 - 9.1-10.8 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 4 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 65 - HG LEU 89 far 0 96 0 - 7.4-8.7 QD1 LEU 87 - HG LEU 89 far 0 100 0 - 7.6-7.9 QD1 LEU 84 - HG LEU 89 far 0 100 0 - 9.4-10.8 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 4 assignments used, quality = 0.96: HB2 LEU 89 + HG LEU 89 OK 96 96 100 100 2.4-2.9 3.0=100 HG3 GLU 85 - HG LEU 89 far 0 85 0 - 5.4-7.3 HG3 GLU 114 - HG LEU 89 far 0 99 0 - 6.1-9.8 QB GLN 107 - HG LEU 89 far 0 81 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 1 out of 5 assignments used, quality = 0.97: QD2 LEU 62 + HA LEU 89 OK 97 100 100 98 4.0-4.5 1133/3.0=51, 147/3192=51, 2262/6.0=42, 3238/3168=41...(8) QD1 LEU 73 - HA GLN 82 far 0 77 0 - 6.2-8.1 QD1 LEU 73 - HA LEU 89 far 0 97 0 - 8.8-10.0 QD2 LEU 62 - HA GLN 82 far 0 81 0 - 9.6-10.8 Violated in 0 structures by 0.00 A. Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 100 100 2.1-3.1 3.1=100 HB3 LEU 86 - QD1 LEU 89 far 0 100 0 - 6.5-7.2 HB3 LEU 62 - QD1 LEU 89 far 0 76 0 - 8.3-10.2 HB3 LEU 65 - QD1 LEU 89 far 0 96 0 - 8.4-9.5 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 8 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 99 2.0-2.3 3.1=94, 3183/2.1=27, 1.8/1939=25, ~1942=23...(11) HG3 PRO 109 - QD1 LEU 89 far 0 96 0 - 3.7-5.7 HB2 LEU 86 - QD1 LEU 89 far 0 63 0 - 6.2-7.2 HB3 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.4-7.9 HB2 ARG 108 - QD1 LEU 89 far 0 65 0 - 6.8-8.4 QB LEU 84 - QD1 LEU 89 far 0 85 0 - 7.1-8.3 HB2 LEU 62 - QD1 LEU 89 far 0 90 0 - 9.5-10.9 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 7 assignments used, quality = 0.96: HB2 LEU 89 + QD1 LEU 89 OK 96 96 100 100 2.0-2.5 3.1=100 HG3 GLU 85 - QD1 LEU 89 far 0 85 0 - 4.0-5.9 HB2 PRO 38 - QD1 LEU 45 far 0 56 0 - 5.4-9.7 HG3 GLU 114 - QD1 LEU 89 far 0 99 0 - 6.3-8.1 HG2 PRO 40 - QD1 LEU 45 far 0 56 0 - 7.0-9.5 QB GLN 107 - QD1 LEU 89 far 0 81 0 - 8.0-9.5 HB VAL 119 - QD1 LEU 89 far 0 99 0 - 10.0-11.5 Violated in 0 structures by 0.00 A. Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 93 - HG LEU 89 far 0 81 0 - 4.6-6.0 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 8 assignments used, quality = 0.96: HB2 LEU 89 + QD2 LEU 89 OK 96 96 100 100 2.7-3.2 3.1=100 HG3 GLU 114 - QD2 LEU 89 far 0 99 0 - 5.7-6.6 HG3 GLU 85 - QD2 LEU 89 far 0 85 0 - 6.0-6.8 HB2 PRO 38 - QD2 LEU 45 far 0 94 0 - 7.2-11.6 QB GLN 107 - QD2 LEU 89 far 0 81 0 - 7.3-8.8 HG2 PRO 40 - QD2 LEU 45 far 0 94 0 - 7.5-10.7 HB VAL 119 - QD2 LEU 89 far 0 99 0 - 7.7-9.0 HG2 PRO 58 - QD2 LEU 89 far 0 89 0 - 9.5-10.1 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 10 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 75 81 95 97 2.3-3.2 3.1=78, 1.8/1942=40, 3.0/764=36, ~1939=31...(9) HG3 PRO 109 - QD2 LEU 89 poor 12 96 38 33 2.9-4.2 1682/1680=20, 3698/1287=9, 1262/3199=8 HB3 ARG 108 - QD2 LEU 89 far 0 65 0 - 6.9-8.4 HB2 LEU 62 - QD2 LEU 89 far 0 90 0 - 7.0-8.5 QB LEU 84 - QD2 LEU 89 far 0 85 0 - 7.0-7.7 HB2 ARG 108 - QD2 LEU 89 far 0 65 0 - 7.4-8.7 HB2 LEU 86 - QD2 LEU 89 far 0 63 0 - 8.0-8.4 HG3 ARG 103 - QD2 LEU 89 far 0 99 0 - 9.9-12.7 Violated in 0 structures by 0.00 A. Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 89 + QD2 LEU 89 OK 97 100 100 97 2.4-3.0 3.1=86, 2.9/856=49, 1131/3198=26, 1146/4.8=19...(7) HB3 LEU 62 - QD2 LEU 89 far 0 76 0 - 5.7-8.0 HB3 LEU 65 - QD2 LEU 89 far 0 96 0 - 7.2-8.2 HB3 LEU 86 - QD2 LEU 89 far 0 100 0 - 8.1-8.4 Violated in 2 structures by 0.01 A. Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 1 out of 3 assignments used, quality = 0.98: HB2 PHE 92 + QD2 LEU 89 OK 98 100 100 98 3.0-3.7 2.4/3200=70, 3168/856=65, 3234=42, 473/3198=35...(8) HB2 CYS 49 - QD2 LEU 45 poor 9 83 30 36 3.0-8.2 2002/6.3=21, 7.1/748=19 HA CYS 69 - QD2 LEU 45 far 0 85 0 - 8.5-10.0 Violated in 0 structures by 0.00 A. Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.85: H GLU 90 + HG LEU 89 OK 85 85 100 100 3.1-4.8 1145=83, 1144/3.0=78, 1146/3.0=73, 412/3187=58...(9) H GLY 94 - HG LEU 89 far 0 98 0 - 5.6-8.2 H ALA 117 - HG LEU 89 far 0 99 0 - 9.2-11.2 Violated in 0 structures by 0.00 A. Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 100 100 100 100 4.2-4.6 5.2=95, 3198/2.1=93, 1131/3.0=92, 3196/2.1=90...(13) H ALA 116 - HG LEU 89 far 0 100 0 - 7.0-8.9 Violated in 0 structures by 0.00 A. Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 1 out of 4 assignments used, quality = 0.99: H LEU 89 + HB3 LEU 89 OK 99 99 100 100 2.2-2.6 4.0=100 H ALA 116 - HB3 LEU 89 far 0 99 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 1 out of 2 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 100 100 2.4-2.8 4.0=100 H ALA 116 - HB2 LEU 89 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.76: H GLN 82 + HA GLN 82 OK 76 76 100 100 2.8-2.9 2.9=100 H GLU 85 - HA GLN 82 far 0 75 0 - 4.1-4.5 H GLU 85 - HA LEU 89 far 0 96 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 1 out of 3 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 100 100 2.8-2.9 3.0=100 H ALA 116 - HA LEU 89 far 0 100 0 - 6.9-7.2 H LEU 89 - HA GLN 82 far 0 83 0 - 8.5-9.1 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 3 assignments used, quality = 0.98: QD PHE 92 + HA LEU 89 OK 98 98 100 100 3.8-4.3 2.4/3168=90, 147/3177=62, 3200/856=57, ~473=40...(7) HZ PHE 92 - HA LEU 89 far 0 89 0 - 7.8-8.2 H LEU 96 - HA LEU 89 far 0 68 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.95: HA SER 111 + QD1 LEU 89 OK 95 96 100 99 1.9-3.9 3737=88, 2.9/3194=55, ~3199=32, 3.8/3753=29...(8) Violated in 0 structures by 0.00 A. Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 1 out of 2 assignments used, quality = 1.00: H SER 111 + QD1 LEU 89 OK 100 100 100 100 3.1-4.3 1264=73, 2.9/3193=67, 3199/2.1=66, 3.5/3713=46...(8) H GLN 107 - QD1 LEU 89 far 0 99 0 - 9.5-10.3 Violated in 2 structures by 0.00 A. Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.68: H LEU 45 + QD1 LEU 45 OK 59 59 100 100 2.2-4.1 4.5=100 H LEU 93 + QD1 LEU 89 OK 20 60 50 68 4.2-6.0 3197/2.1=45, 1175/3.1=29, 1863/8.8=12, 4.0/396=5 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 2 assignments used, quality = 1.00: H LEU 89 + QD1 LEU 89 OK 100 100 100 100 4.2-4.4 3198/2.1=79, 4.8=78, 1131/3.1=76, 3.0/859=74...(14) H ALA 116 - QD1 LEU 89 far 0 100 0 - 7.2-7.9 Violated in 0 structures by 0.00 A. Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 3 assignments used, quality = 0.84: H LEU 93 + QD2 LEU 89 OK 63 83 100 76 2.9-3.7 4.5/3200=36, 444/3185=34, 1175/3.1=26, 3195/2.1=13...(6) H LEU 45 + QD2 LEU 45 OK 56 98 58 100 2.4-4.3 686/2.1=83, 685/3.1=65, 2.9/764=64, 4.5=64...(11) H LEU 62 - QD2 LEU 89 far 0 99 0 - 8.2-9.0 Violated in 0 structures by 0.00 A. Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 4.19 A increased from 3.95 A): 1 out of 4 assignments used, quality = 1.00: H LEU 89 + QD2 LEU 89 OK 100 100 100 100 4.0-4.0 3.0/856=84, 1131/3184=73, 3196/2.1=67, 4.8=66...(15) H ALA 116 - QD2 LEU 89 far 0 100 0 - 5.1-5.5 H GLN 101 - QD2 LEU 89 far 0 96 0 - 9.3-9.7 H LEU 68 - QD2 LEU 45 far 0 98 0 - 9.9-12.0 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 2 assignments used, quality = 1.00: H SER 111 + QD2 LEU 89 OK 100 100 100 100 2.7-3.5 3194/2.1=81, ~3737=49, ~3193=47, 566/1287=45...(10) H GLN 107 - QD2 LEU 89 far 0 99 0 - 8.9-9.3 Violated in 0 structures by 0.00 A. Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.93: QD PHE 92 + QD2 LEU 89 OK 93 97 100 96 3.0-3.7 2.4/3185=61, 1687/1680=45, 3192/856=33, 108/3744=29...(9) H LEU 96 - QD2 LEU 89 far 0 99 0 - 6.9-7.6 HE22 GLN 107 - QD2 LEU 89 far 0 63 0 - 8.8-10.2 HE22 GLN 59 - QD2 LEU 89 far 0 93 0 - 8.8-9.5 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 2 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 100 100 2.0-2.1 2.1=100 QG GLN 82 - QG GLU 90 far 0 68 0 - 9.1-13.9 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 2 assignments used, quality = 0.99: HA GLU 90 + QG GLU 90 OK 99 99 100 100 2.1-2.8 3.4=100 HA LEU 96 - QG GLU 90 far 0 76 0 - 9.9-11.9 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 2 assignments used, quality = 0.82: HA LEU 87 + QB GLU 90 OK 82 100 100 82 2.5-3.0 407/1143=78, 838/5.4=19 HA ALA 95 - QB GLU 90 far 0 100 0 - 8.0-8.8 Violated in 0 structures by 0.00 A. Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.70: QE PHE 47 + QB GLU 90 OK 70 81 100 87 4.4-5.0 98/4.0=49, 425/1164=30, 3164/7.8=23, 314/5.4=21...(7) HH2 TRP 72 - QB GLU 90 far 0 99 0 - 5.8-6.7 HZ2 TRP 72 - QB GLU 90 far 0 71 0 - 7.6-8.7 Violated in 3 structures by 0.02 A. Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 1 out of 2 assignments used, quality = 0.96: H GLU 90 + QB GLU 90 OK 96 96 100 100 2.0-2.5 3.3=100 H GLY 94 - QB GLU 90 far 0 90 0 - 4.4-5.0 Violated in 0 structures by 0.00 A. Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 1 out of 1 assignment used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 100 100 2.7-2.9 4.0=100 Violated in 0 structures by 0.00 A. Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 2 assignments used, quality = 0.95: H GLU 90 + HA GLU 90 OK 87 87 100 100 2.7-2.8 3.0=100 H GLY 94 + HA GLU 90 OK 58 97 100 60 3.3-3.8 435/5.3=29, 1176/3277=26, 430/6.9=16, 437/8.3=10 Violated in 0 structures by 0.00 A. Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 1 out of 3 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 100 100 1.8-1.8 1.8=100 QG2 THR 56 - HG2 GLN 91 far 0 100 0 - 9.2-10.7 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 4 assignments used, quality = 0.99: HG2 GLN 91 + HG3 GLN 91 OK 99 99 100 100 1.8-1.8 1.8=100 QB ARG 66 - HG3 GLN 91 far 0 89 0 - 8.5-10.6 HG3 PRO 112 - HG3 GLN 91 far 0 78 0 - 8.9-11.8 HG LEU 84 - HG3 GLN 91 far 0 71 0 - 9.4-13.1 Violated in 0 structures by 0.00 A. Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 1 out of 2 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG3 GLN 91 far 0 100 0 - 4.9-7.1 Violated in 0 structures by 0.00 A. Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 100 100 2.1-2.3 2.5=100 HB3 LEU 87 - HG2 GLN 91 far 0 99 0 - 5.2-6.4 Violated in 0 structures by 0.00 A. Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 1 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + HG2 GLN 91 OK 100 100 100 100 3.4-4.8 2.1/3214=87, 3215/1.8=68, ~3216=66, 1170/4.9=58...(11) QD1 LEU 87 - HG2 GLN 91 far 0 85 0 - 5.8-7.6 QD2 LEU 89 - HG2 GLN 91 far 0 81 0 - 7.8-8.5 QD2 LEU 45 - HG2 GLN 91 far 0 60 0 - 8.2-9.5 QD1 LEU 84 - HG2 GLN 91 far 0 85 0 - 8.8-10.7 Violated in 0 structures by 0.00 A. Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + HG2 GLN 91 OK 100 100 100 100 1.9-4.3 3216/1.8=79, 2.1/3213=61, 3217/2.5=54, ~3215=39...(11) HG2 ARG 44 - HG2 GLN 91 far 0 99 0 - 7.7-10.7 Violated in 0 structures by 0.00 A. Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 5.34 A increased from 4.75 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + HG3 GLN 91 OK 100 100 100 100 2.4-5.2 2.1/3216=96, 3213/1.8=89, ~3214=75, 1170/4.9=67...(11) QD1 LEU 87 - HG3 GLN 91 far 0 95 0 - 6.6-7.4 QD2 LEU 89 - HG3 GLN 91 far 0 92 0 - 6.8-8.5 QD2 LEU 45 - HG3 GLN 91 far 0 76 0 - 7.4-10.5 QD1 LEU 84 - HG3 GLN 91 far 0 95 0 - 9.2-10.6 Violated in 0 structures by 0.00 A. Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 65 + HG3 GLN 91 OK 99 100 100 99 1.9-4.2 3214/1.8=72, 3217/2.5=50, 2.1/3215=46, ~3213=42...(11) HG2 ARG 44 - HG3 GLN 91 far 0 100 0 - 7.3-12.0 Violated in 2 structures by 0.00 A. Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QB GLN 91 OK 100 100 100 100 2.0-3.8 3216/2.5=85, 3214/2.5=84, 1171/4.0=55, 1153/3.4=55...(13) HG2 ARG 44 - QB GLN 91 far 0 99 0 - 7.2-9.8 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 6 assignments used, quality = 1.00: QD1 LEU 65 + QB GLN 91 OK 100 100 100 100 2.5-3.6 2.1/3217=73, 3213/2.5=71, 1170/4.0=70, 3215/2.5=61...(13) QD1 LEU 87 + QB GLN 91 OK 50 85 93 64 4.5-5.1 292/288=32, 3.9/838=23, 1132/8.3=19, 318/314=15 QD2 LEU 89 - QB GLN 91 far 0 81 0 - 5.5-6.0 QD1 LEU 84 - QB GLN 91 far 0 85 0 - 7.4-8.2 QD2 LEU 45 - QB GLN 91 far 0 60 0 - 8.1-9.2 Violated in 0 structures by 0.00 A. Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 5.43 A increased from 4.57 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + HA GLN 91 OK 100 100 100 100 4.8-5.4 1170/3.6=88, 3213/4.0=68, 2394/5.4=67, 3215/4.0=61...(11) QD2 LEU 89 - HA GLN 91 far 0 81 0 - 6.3-7.0 QD1 LEU 87 - HA GLN 91 far 0 85 0 - 7.0-7.5 QD2 LEU 45 - HA GLN 91 far 0 60 0 - 9.0-10.6 Violated in 1 structures by 0.00 A. Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.82: HA3 GLY 94 + HA GLN 91 OK 82 100 100 82 3.4-3.9 3.0/435=60, 3.6/1860=37, 5.9/1863=22, 8.6/427=5 HA LEU 93 - HA GLN 91 far 0 100 0 - 6.6-6.9 HA LEU 62 - HA GLN 91 far 0 65 0 - 8.1-9.4 HA LEU 45 - HA GLN 91 far 0 98 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 0 out of 8 assignments used, quality = 0.00: HA3 GLY 94 + HG2 GLN 91 far 2 73 3 - 5.3-7.4 HA LEU 62 + HG2 GLN 91 far 0 100 0 - 6.4-8.8 HA2 GLY 94 + HG2 GLN 91 far 0 99 0 - 6.9-9.0 HA LEU 45 + HG2 GLN 91 far 0 87 0 - 7.6-9.3 HA LEU 93 + HG2 GLN 91 far 0 60 0 - 7.9-9.3 HA ARG 66 + HG2 GLN 91 far 0 85 0 - 7.9-9.7 HA LEU 84 + HG2 GLN 91 far 0 87 0 - 8.8-10.3 HD3 PRO 112 + HG2 GLN 91 far 0 71 0 - 9.8-11.0 Violated in 20 structures by 0.40 A. Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG3 GLN 91 OK 96 96 100 100 2.1-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 1 out of 1 assignment used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 100 100 2.1-3.5 3.5=100 Violated in 0 structures by 0.00 A. Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.96: HE22 GLN 91 + HG2 GLN 91 OK 96 96 100 100 2.2-4.0 3.5=100 Violated in 0 structures by 0.00 A. Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 91 + HG2 GLN 91 OK 99 99 100 100 2.1-3.9 3.5=100 Violated in 0 structures by 0.00 A. Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 62 + HA PHE 92 OK 97 97 100 100 3.8-4.9 2308/3.7=74, 2261/2394=74, 3238/3.0=69, 2317/3.0=67...(10) 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 1 assignment used, quality = 0.99: QD2 LEU 65 + HA PHE 92 OK 99 99 100 100 3.6-4.6 2.1/2394=96, 2360/3.0=61, 281/3240=60, 1171/3.0=58...(19) Violated in 0 structures by 0.00 A. Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 1 out of 3 assignments used, quality = 1.00: QD1 LEU 65 + HA PHE 92 OK 100 100 100 100 2.5-3.1 2394=100, 1170/3.0=49, 2395/3.7=41, 2.1/3229=39...(20) QD2 LEU 89 - HA PHE 92 far 0 90 0 - 5.4-6.0 QD1 LEU 87 - HA PHE 92 far 0 93 0 - 8.4-9.1 Violated in 0 structures by 0.00 A. Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 4 assignments used, quality = 0.00: QQG VAL 104 + HA PHE 92 far 0 100 0 - 7.0-7.3 QG2 ILE 100 + HA PHE 92 far 0 60 0 - 7.7-8.0 QD1 ILE 100 + HA PHE 92 far 0 98 0 - 8.9-9.3 QD1 LEU 122 + HA PHE 92 far 0 100 0 - 9.9-10.6 Violated in 20 structures by 2.31 A. Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.98: QB ALA 95 + HA PHE 92 OK 98 98 100 100 2.7-3.3 1716=62, 2.9/3241=49, 1712/2394=45, 1722/3240=44...(14) QG ARG 48 - HA PHE 92 far 0 92 0 - 7.8-9.6 QG ARG 66 - HA PHE 92 far 0 96 0 - 9.0-10.0 HG12 ILE 100 - HA PHE 92 far 0 68 0 - 9.5-10.0 Violated in 0 structures by 0.00 A. Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 65 + HB3 PHE 92 OK 99 99 100 100 1.9-3.0 2395/2.4=80, 2394/3.0=75, 1170/4.0=55, 2.1/2360=46...(14) QD2 LEU 89 + HB3 PHE 92 OK 23 76 35 86 4.2-5.0 3185/1.8=53, 3200/2.4=52, 3744/685=22, 3197/4.4=20 QD1 LEU 87 - HB3 PHE 47 far 0 47 0 - 5.8-6.6 QD1 LEU 65 - HB3 PHE 47 far 0 64 0 - 7.1-7.8 QD1 LEU 87 - HB3 PHE 92 far 0 81 0 - 7.3-8.0 QD1 LEU 84 - HB3 PHE 47 far 0 47 0 - 8.0-9.1 QD1 LEU 84 - HB3 PHE 92 far 0 81 0 - 9.4-10.2 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 4 assignments used, quality = 1.00: QD1 LEU 65 + HB2 PHE 92 OK 100 100 100 100 3.4-4.4 2395/2.4=82, 2394/3.0=77, 3233/1.8=62, 1170/429=59...(13) QD2 LEU 89 + HB2 PHE 92 OK 90 90 100 99 3.0-3.7 3185=83, 3200/2.4=63, 856/3168=60, 3198/473=32...(8) QD1 LEU 87 - HB2 PHE 92 far 0 93 0 - 7.7-8.3 QD1 LEU 84 - HB2 PHE 92 far 0 93 0 - 9.9-10.7 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 8 assignments used, quality = 0.85: QB ALA 95 + HB3 PHE 92 OK 73 73 100 99 4.9-5.4 3232/3.0=73, ~3241=46, 1728/4.0=44, 1726/4.4=42...(9) QB ALA 43 + HB3 PHE 47 OK 45 47 100 97 4.1-4.5 2504/2508=75, 4.5/1809=47, 1630/1.8=37, 1627/6.3=35...(7) HG LEU 45 - HB3 PHE 47 far 0 36 0 - 6.1-8.1 QG ARG 66 - HB3 PHE 92 far 0 100 0 - 7.4-8.7 QB ALA 95 - HB3 PHE 47 far 0 42 0 - 8.7-9.0 QG ARG 74 - HB3 PHE 47 far 0 66 0 - 9.1-11.2 QG ARG 66 - HB3 PHE 47 far 0 66 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 2 out of 7 assignments used, quality = 0.94: HB2 LEU 65 + HB3 PHE 92 OK 87 99 88 100 4.4-5.4 3.1/3233=63, ~2395=53, 3.1/2360=53, ~2394=46...(10) QB ARG 46 + HB3 PHE 47 OK 53 54 98 100 4.5-5.3 677/675=79, 3.3/662=69, 2505/2508=64, 6.3=49...(9) HB2 LEU 93 - HB3 PHE 92 far 0 97 0 - 5.5-7.1 HB2 LEU 65 - HB3 PHE 47 far 0 65 0 - 6.5-8.8 HB3 GLU 113 - HB3 PHE 92 far 0 78 0 - 8.9-9.6 HG LEU 118 - HB3 PHE 92 far 0 99 0 - 9.6-10.1 HB VAL 104 - HB3 PHE 92 far 0 71 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 2 out of 6 assignments used, quality = 0.98: QD2 LEU 62 + HB3 PHE 92 OK 97 97 100 100 2.2-2.9 2308/2.4=89, 3238/1.8=81, 3228/3.0=65, 2309/4.4=57...(15) HB3 ARG 44 + HB3 PHE 47 OK 37 48 88 86 4.6-5.6 3.0/1809=53, ~1810=51, 7.9/662=23, 5.8/3235=14...(6) QD1 LEU 73 - HB3 PHE 47 far 0 65 0 - 5.7-8.1 QD1 LEU 73 - HB3 PHE 92 far 0 99 0 - 9.4-10.6 QD2 LEU 62 - HB3 PHE 47 far 0 61 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 1 out of 2 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 92 OK 97 97 100 100 3.0-3.6 2308/2.4=88, 3228/3.0=64, 3237/1.8=57, 2309/4.4=56...(15) QD1 LEU 73 - HB2 PHE 92 far 0 99 0 - 9.9-11.2 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 4 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 100 100 2.3-2.9 3.7=100 H LEU 96 - HA PHE 92 far 0 87 0 - 4.4-5.4 HZ PHE 92 - HA PHE 92 far 0 71 0 - 6.0-6.1 H PHE 50 - HA PHE 92 far 0 78 0 - 7.7-8.3 Violated in 0 structures by 0.00 A. Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.65 A increased from 4.37 A): 1 out of 2 assignments used, quality = 0.99: QD PHE 50 + HA PHE 92 OK 99 99 100 99 3.9-4.5 284/2394=77, 1722/3232=67, 2.2/84=63, 281/3229=61 HD2 HIS 51 - HA PHE 92 far 0 85 0 - 8.3-8.8 Violated in 0 structures by 0.00 A. Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 1 out of 3 assignments used, quality = 0.98: H ALA 95 + HA PHE 92 OK 98 98 100 100 3.6-3.9 2.9/3232=77, 439/3.6=64, 426/3.0=60, 449=52...(14) HE21 GLN 101 - HA PHE 92 far 0 100 0 - 7.5-8.5 HE21 GLN 64 - HA PHE 92 far 0 60 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 1 out of 3 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 100 100 3.5-3.6 3.6=100 H LEU 62 - HA PHE 92 far 0 90 0 - 5.9-6.9 H GLN 64 - HA PHE 92 far 0 99 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.99: H PHE 92 + HA PHE 92 OK 99 99 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.6 2.4=100 H LEU 96 - HB3 PHE 92 far 0 98 0 - 6.5-7.5 HE22 GLN 59 - HB3 PHE 92 far 0 96 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 1 out of 5 assignments used, quality = 0.62: H PHE 47 + HB3 PHE 47 OK 62 62 100 100 2.1-2.2 4.0=100 H ALA 95 - HB3 PHE 92 far 0 68 0 - 5.7-5.9 HE21 GLN 101 - HB3 PHE 92 far 0 85 0 - 8.7-9.6 HE21 GLN 59 - HB3 PHE 92 far 0 78 0 - 9.2-10.9 HE21 GLN 64 - HB3 PHE 92 far 0 96 0 - 9.7-11.5 Violated in 0 structures by 0.00 A. Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB3 PHE 92 OK 97 97 100 100 3.7-3.9 4.4=100 H LEU 62 - HB3 PHE 92 far 0 71 0 - 5.1-6.1 H GLN 64 - HB3 PHE 92 far 0 90 0 - 6.7-8.3 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 2 assignments used, quality = 0.99: H PHE 92 + HB3 PHE 92 OK 99 99 100 100 2.4-2.6 4.0=100 H PHE 92 - HB3 PHE 47 far 0 63 0 - 9.4-9.9 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 3 assignments used, quality = 0.99: QD PHE 92 + HB2 PHE 92 OK 99 99 100 100 2.3-2.4 2.4=100 H LEU 96 - HB2 PHE 92 far 0 98 0 - 6.0-7.0 HE22 GLN 59 - HB2 PHE 92 far 0 96 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 1 out of 3 assignments used, quality = 0.97: H LEU 93 + HB2 PHE 92 OK 97 97 100 100 2.2-2.5 4.4=100 H LEU 62 - HB2 PHE 92 far 0 71 0 - 6.5-7.5 H GLN 64 - HB2 PHE 92 far 0 90 0 - 8.3-10.0 Violated in 0 structures by 0.00 A. Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.89: H PHE 92 + HB2 PHE 92 OK 89 89 100 100 2.4-2.6 4.0=99, 129/2.4=58, 419/444=49, 413/1158=36...(11) Violated in 0 structures by 0.00 A. Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-3.2 3.1=100 QD1 LEU 89 - HB3 LEU 93 far 2 71 3 - 3.6-6.3 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 3 assignments used, quality = 0.98: HB3 LEU 93 + QD1 LEU 93 OK 93 93 100 100 2.3-2.6 3.1=100 QB ALA 115 + QD1 LEU 93 OK 68 78 100 87 2.6-3.0 3253/2.1=30, 1682/3270=30, ~3278=29, 2.9/3299=23...(12) HG LEU 62 - QD1 LEU 93 far 0 97 0 - 8.5-9.0 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 3 assignments used, quality = 0.98: HB3 LEU 93 + QD2 LEU 93 OK 93 93 100 100 2.3-3.2 3.1=100 QB ALA 115 + QD2 LEU 93 OK 70 78 100 90 1.8-2.0 2.1/3278=43, 1682/3266=26, 3252/2.1=25, 1687/3289=24...(10) HG LEU 62 - QD2 LEU 93 far 0 97 0 - 6.9-8.0 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 4 assignments used, quality = 0.99: QD1 LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-2.6 3.1=100 HB3 LEU 96 - HB3 LEU 93 far 0 81 0 - 5.7-6.8 QD1 LEU 118 - HB3 LEU 93 far 0 98 0 - 6.1-7.2 QD2 LEU 118 - HB3 LEU 93 far 0 68 0 - 8.0-8.8 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 6 assignments used, quality = 0.99: HB2 LEU 93 + HB3 LEU 93 OK 99 99 100 100 1.8-1.8 1.8=100 HB3 GLN 101 - HB3 LEU 93 far 0 95 0 - 5.5-7.9 HB VAL 104 - HB3 LEU 93 far 0 63 0 - 5.9-7.2 HB3 PRO 112 - HB3 LEU 93 far 0 60 0 - 6.9-8.3 HG LEU 118 - HB3 LEU 93 far 0 100 0 - 8.8-9.8 HB3 ARG 103 - HB3 LEU 93 far 0 81 0 - 9.7-11.5 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 4 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HB VAL 104 - HB3 LEU 93 far 0 68 0 - 5.9-7.2 HB2 PRO 109 - HB3 LEU 93 far 0 100 0 - 8.3-9.3 HB2 ARG 103 - HB3 LEU 93 far 0 100 0 - 9.5-12.2 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 3 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 62 - HB2 LEU 93 far 0 73 0 - 8.8-10.7 HB3 LEU 65 - HB2 LEU 93 far 0 83 0 - 9.3-12.1 Violated in 0 structures by 0.00 A. Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB2 LEU 93 OK 100 100 100 100 3.7-4.7 3318/3.1=93, 3332/2.9=92, 3265/3.0=72, 3357/4.0=54...(12) Violated in 0 structures by 0.00 A. Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 93 OK 99 99 100 100 2.4-4.4 2.1/3332=98, 2.1/3330=73, ~768=44, ~3258=44...(13) Violated in 0 structures by 0.00 A. Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA LEU 93 OK 100 100 100 100 1.9-2.5 3332=100, 3318/881=63, 2.1/3260=44, 2.1/3330=43...(16) 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 4 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 100 100 2.3-3.0 3.0=100 HG LEU 62 - HG LEU 93 far 0 73 0 - 7.9-11.2 HB3 LEU 65 - HG LEU 93 far 0 83 0 - 9.6-12.9 Violated in 0 structures by 0.00 A. Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 1 out of 4 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 LEU 89 - HG LEU 93 far 2 87 3 - 3.5-6.6 HG LEU 73 - QG PRO 75 far 0 96 0 - 5.0-8.1 Violated in 0 structures by 0.00 A. Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: QD1 LEU 86 + QG PRO 75 far 0 63 0 - 7.4-8.5 Violated in 20 structures by 2.73 A. Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 93 OK 100 100 100 100 3.2-4.2 3318/2.1=99, 3332/389=72, 3258/3.0=59, 768/3285=40...(11) Violated in 0 structures by 0.00 A. Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 1 out of 6 assignments used, quality = 0.97: HG3 PRO 109 + QD2 LEU 93 OK 97 100 100 97 2.7-3.9 3270/2.1=71, 2.3/3276=51, ~3275=34, 3887/3278=30...(9) HG LEU 89 - QD2 LEU 93 far 0 83 0 - 4.6-6.0 HG3 ARG 103 - QD2 LEU 93 far 0 99 0 - 6.4-9.1 HB2 LEU 62 - QD2 LEU 93 far 0 100 0 - 6.7-9.7 HB2 ARG 108 - QD2 LEU 93 far 0 96 0 - 7.2-8.1 HG3 ARG 123 - QD2 LEU 93 far 0 100 0 - 8.6-11.1 Violated in 3 structures by 0.01 A. Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 1 out of 8 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.3-3.2 3.1=100 HG LEU 118 - QD2 LEU 93 far 0 100 0 - 4.6-5.2 HB3 GLN 101 - QD2 LEU 93 far 0 83 0 - 4.8-6.2 HB3 PRO 112 - QD2 LEU 93 far 0 78 0 - 5.2-6.7 HB3 ARG 103 - QD2 LEU 93 far 0 93 0 - 6.4-7.2 HG LEU 122 - QD2 LEU 93 far 0 100 0 - 7.2-7.7 HB3 GLU 113 - QD2 LEU 93 far 0 96 0 - 8.5-9.5 HB2 LEU 65 - QD2 LEU 93 far 0 90 0 - 8.8-9.9 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 7 assignments used, quality = 0.98: HG LEU 93 + QD2 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD2 LEU 93 far 0 92 0 - 4.8-5.4 HB2 ARG 103 - QD2 LEU 93 far 0 97 0 - 6.5-8.3 HB2 GLU 113 - QD2 LEU 93 far 0 97 0 - 8.1-9.1 HB3 PRO 97 - QD2 LEU 93 far 0 60 0 - 8.8-9.2 QB GLU 54 - QD2 LEU 93 far 0 96 0 - 8.8-10.2 HB3 PRO 98 - QD2 LEU 93 far 0 89 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 4.24 A increased from 3.99 A): 1 out of 4 assignments used, quality = 0.85: HG2 GLN 101 + QD2 LEU 93 OK 85 100 100 85 3.5-4.3 3324/3318=61, 3.4/3291=23, 1174/3292=23, ~1199=23...(6) QG GLN 105 - QD2 LEU 93 far 0 68 0 - 5.3-6.4 HB2 PRO 58 - QD2 LEU 93 far 0 85 0 - 6.6-7.2 HG2 GLU 114 - QD2 LEU 93 far 0 90 0 - 7.5-8.3 Violated in 5 structures by 0.02 A. Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 1 out of 7 assignments used, quality = 0.94: HG3 PRO 109 + QD1 LEU 93 OK 94 100 100 95 2.1-3.3 3266/2.1=60, 2.3/3275=45, 3681=31, ~3276=28...(9) HG LEU 89 - QD1 LEU 93 lone 6 83 45 17 2.5-4.5 5.5/1148=15, ~396=2 HB2 ARG 108 - QD1 LEU 93 far 0 96 0 - 6.2-7.0 HG3 ARG 103 - QD1 LEU 93 far 0 99 0 - 8.0-10.4 HB2 LEU 62 - QD1 LEU 93 far 0 100 0 - 8.6-10.7 QB LEU 84 - QD1 LEU 93 far 0 100 0 - 9.4-10.4 HB2 LEU 86 - QD1 LEU 93 far 0 95 0 - 9.5-10.6 Violated in 0 structures by 0.00 A. Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 1 out of 8 assignments used, quality = 0.94: HB2 LEU 93 + QD1 LEU 93 OK 94 95 100 99 2.0-2.4 3.1=93, 2.9/877=36, 4.0/3300=24, ~881=21...(9) HB VAL 104 - QD1 LEU 93 far 0 78 0 - 3.9-5.0 HB3 GLN 101 - QD1 LEU 93 far 0 99 0 - 5.9-7.4 HG LEU 118 - QD1 LEU 93 far 0 98 0 - 6.0-6.5 HB3 ARG 103 - QD1 LEU 93 far 0 65 0 - 8.0-8.6 HB3 GLU 113 - QD1 LEU 93 far 0 71 0 - 8.9-9.7 HG LEU 122 - QD1 LEU 93 far 0 98 0 - 9.2-9.7 HB2 LEU 65 - QD1 LEU 93 far 0 100 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 1 out of 4 assignments used, quality = 0.98: HG LEU 93 + QD1 LEU 93 OK 98 98 100 100 2.1-2.1 2.1=100 HB2 PRO 109 - QD1 LEU 93 far 0 92 0 - 4.7-5.3 HB2 ARG 103 - QD1 LEU 93 far 0 97 0 - 8.2-9.6 HB2 GLU 113 - QD1 LEU 93 far 0 97 0 - 8.3-9.1 Violated in 0 structures by 0.00 A. Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 0 out of 5 assignments used, quality = 0.00: QG GLN 105 + QD1 LEU 93 far 0 68 0 - 4.4-5.6 HG2 GLN 101 + QD1 LEU 93 far 0 100 0 - 5.4-5.9 HG2 GLU 114 + QD1 LEU 93 far 0 90 0 - 6.8-7.6 HB2 PRO 58 + QD1 LEU 93 far 0 85 0 - 8.7-9.2 HG2 GLU 85 + QD1 LEU 93 far 0 90 0 - 9.3-10.5 Violated in 20 structures by 0.96 A. Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 5.38 A increased from 4.31 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + HA LEU 93 OK 100 100 100 100 4.9-5.2 1725/3.6=79, 1726/3.0=73, 1716/5.4=64, 5.6/3332=62...(16) QG ARG 48 - HA LEU 93 far 0 100 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.33 A increased from 4.08 A): 1 out of 1 assignment used, quality = 0.86: HD3 PRO 109 + QD1 LEU 93 OK 86 87 100 99 3.6-4.4 2.3/3270=82, 3276/2.1=70, ~3266=53, 1.8/3675=32...(8) Violated in 3 structures by 0.00 A. Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.41 A increased from 4.15 A): 1 out of 1 assignment used, quality = 0.70: HD3 PRO 109 + QD2 LEU 93 OK 70 71 100 99 3.8-4.4 2.3/3266=85, 3275/2.1=74, ~3270=54, ~3675=29...(7) Violated in 0 structures by 0.00 A. Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 1 out of 4 assignments used, quality = 0.50: HA GLU 90 + HB2 LEU 93 OK 50 89 100 56 3.0-5.0 ~1148=36, 3208/1176=24, 8.3/144=5, 6.1/396=4 HA PHE 92 - HB2 LEU 93 far 0 63 0 - 5.5-6.6 HB3 SER 111 - HB2 LEU 93 far 0 65 0 - 8.6-10.9 HA ILE 100 - HB2 LEU 93 far 0 97 0 - 8.9-10.9 Violated in 1 structures by 0.00 A. Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.99 A increased from 3.75 A): 1 out of 8 assignments used, quality = 0.65: HA ALA 115 + QD2 LEU 93 OK 65 76 100 85 3.4-4.0 2.1/3253=38, 3887/3266=37, ~3299=26, 2.9/3293=23...(7) HA PRO 112 - QD2 LEU 93 far 14 83 18 - 3.8-5.1 HA LEU 89 - QD2 LEU 93 far 0 73 0 - 4.3-5.6 HA GLN 105 - QD2 LEU 93 far 0 93 0 - 4.8-5.9 HA GLN 91 - QD2 LEU 93 far 0 97 0 - 6.8-7.5 QA GLY 106 - QD2 LEU 93 far 0 99 0 - 7.3-8.1 HA GLN 59 - QD2 LEU 93 far 0 100 0 - 8.5-9.9 QA GLY 121 - QD2 LEU 93 far 0 89 0 - 9.2-9.7 Violated in 2 structures by 0.00 A. Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 0 out of 6 assignments used, quality = 0.00: HA PRO 112 + QD1 LEU 93 far 0 99 0 - 4.3-5.1 HA GLN 105 + QD1 LEU 93 far 0 100 0 - 4.5-5.1 HB3 SER 111 + QD1 LEU 93 far 0 81 0 - 6.2-6.9 HA PHE 92 + QD1 LEU 93 far 0 83 0 - 6.5-6.9 HA GLN 91 + QD1 LEU 93 far 0 100 0 - 7.0-7.4 QA GLY 106 + QD1 LEU 93 far 0 81 0 - 7.4-8.0 Violated in 20 structures by 0.36 A. Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 1 out of 3 assignments used, quality = 1.00: H GLY 94 + HB2 LEU 93 OK 100 100 100 100 2.5-3.5 1176=89, 1178/1.8=88, 422/4.0=63, 1179/3.1=56...(16) H GLU 90 - HB2 LEU 93 far 0 68 0 - 4.9-7.2 H ALA 117 - HB2 LEU 93 far 0 95 0 - 9.4-10.9 Violated in 0 structures by 0.00 A. Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 100 100 100 100 2.1-3.6 4.0=98, 765/1.8=85, 767/3.1=63, 766/3.1=57...(20) H LEU 62 - HB2 LEU 93 far 0 93 0 - 9.9-12.3 Violated in 0 structures by 0.00 A. Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + HB3 LEU 93 OK 99 99 100 100 2.3-3.5 765=98, 3281/1.8=68, 767/3.1=57, 766/3.1=52...(19) 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 1 assignment used, quality = 0.99: H GLY 94 + HB3 LEU 93 OK 99 99 100 100 2.6-3.5 1178=97, 1176/1.8=91, 422/765=66, 1179/3.1=53...(14) 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): 2 out of 2 assignments used, quality = 0.90: QD PHE 92 + HG LEU 93 OK 83 83 100 100 2.5-5.3 3289/2.1=96, 3296/2.1=86, ~164=80, ~3290=70...(13) H LEU 96 + HG LEU 93 OK 44 100 45 97 5.5-6.7 1188/3265=71, 432/5.4=56, 1864/389=39, 452/8.4=28...(7) Violated in 0 structures by 0.00 A. Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 4.65 A increased from 3.72 A): 1 out of 2 assignments used, quality = 0.99: H LEU 93 + HG LEU 93 OK 99 99 100 100 2.5-4.6 767/2.1=91, 766/2.1=85, 765/3.0=81, 3.0/389=80...(18) H LEU 62 - HG LEU 93 far 0 78 0 - 9.7-12.8 Violated in 0 structures by 0.00 A. Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.99 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.73: H GLY 94 + HG LEU 93 OK 73 73 100 100 4.4-4.9 5.4=77, 3.6/389=76, 1176/3.0=70, 1178/3.0=66...(16) H VAL 77 - QG PRO 75 far 0 90 0 - 5.6-6.1 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 3 assignments used, quality = 0.00: HA GLU 85 + QD1 LEU 93 far 0 60 0 - 7.3-8.4 HA ALA 102 + QD1 LEU 93 far 0 57 0 - 7.4-8.0 HA GLU 114 + QD1 LEU 93 far 0 92 0 - 7.5-8.0 Violated in 20 structures by 2.41 A. Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 0 out of 5 assignments used, quality = 0.00: HA LEU 96 + QD2 LEU 93 far 0 83 0 - 5.3-5.8 HA GLU 114 + QD2 LEU 93 far 0 100 0 - 7.1-7.8 HA TYR 52 + QD2 LEU 93 far 0 92 0 - 7.9-8.7 HA GLU 85 + QD2 LEU 93 far 0 95 0 - 8.3-9.3 HD2 PRO 58 + QD2 LEU 93 far 0 100 0 - 8.6-9.2 Violated in 20 structures by 0.85 A. Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 1 out of 3 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 93 OK 95 96 100 99 2.1-3.1 2.2/3290=58, 148/3318=52, 3296/2.1=49, 440/3294=43...(12) H LEU 96 - QD2 LEU 93 far 0 100 0 - 4.4-5.1 HE22 GLN 59 - QD2 LEU 93 far 0 90 0 - 8.3-9.2 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 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 93 OK 100 100 100 100 3.0-3.4 2.2/3289=82, 165/3318=72, 164=60, ~3296=44...(11) QD PHE 50 - QD2 LEU 93 far 0 65 0 - 8.2-9.0 HD2 HIS 51 - QD2 LEU 93 far 0 93 0 - 9.5-10.5 Violated in 0 structures by 0.00 A. Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.98: HE21 GLN 101 + QD2 LEU 93 OK 91 92 100 99 2.8-4.7 3.4/3269=79, 1201/3318=68, 1199/3.1=66, 455/3.9=31...(8) H ALA 95 + QD2 LEU 93 OK 74 78 95 99 5.0-5.5 439/3294=66, 431/3292=63, 6.8/3318=43, 7.0/881=40...(10) H LEU 122 - QD2 LEU 93 far 0 98 0 - 8.4-8.9 HE21 GLN 59 - QD2 LEU 93 far 0 87 0 - 8.8-9.9 Violated in 0 structures by 0.00 A. Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 99 99 100 100 4.4-4.7 1180=96, 1176/3.1=81, 3.6/881=81, 1178/3.1=76...(17) H ALA 117 - QD2 LEU 93 far 0 81 0 - 6.3-6.9 H ALA 61 - QD2 LEU 93 far 0 99 0 - 9.2-10.2 H ARG 123 - QD2 LEU 93 far 0 76 0 - 9.2-9.9 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): 2 out of 3 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 93 OK 96 97 100 99 4.2-5.0 2.9/3278=84, 3299/2.1=67, 3698/3266=56, 2.9/3253=41...(7) H VAL 104 + QD2 LEU 93 OK 84 99 100 85 4.6-5.2 725/3318=67, 637/3295=55 H GLY 121 - QD2 LEU 93 far 0 99 0 - 8.6-9.0 Violated in 0 structures by 0.00 A. Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD2 LEU 93 OK 100 100 100 100 2.9-3.8 767=85, 3.0/881=74, 766/2.1=71, 765/3.1=65...(19) H LEU 62 - QD2 LEU 93 far 0 93 0 - 7.9-9.4 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 1 assignment used, quality = 0.95: H GLN 105 + QD2 LEU 93 OK 95 98 100 97 4.5-5.5 3359/3318=69, 3301/2.1=63, 6.6/1231=41, 6.6/1342=37 Violated in 1 structures by 0.00 A. Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 1 out of 3 assignments used, quality = 0.96: QD PHE 92 + QD1 LEU 93 OK 96 96 100 100 4.0-4.5 3289/2.1=93, ~164=69, 440/3300=61, ~3290=58...(12) H LEU 96 - QD1 LEU 93 far 0 100 0 - 6.2-6.5 HE22 GLN 59 - QD1 LEU 93 far 0 90 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 1 out of 1 assignment used, quality = 0.99: HE21 GLN 105 + QD1 LEU 93 OK 99 99 100 100 3.7-4.9 1224=88, 1.7/1230=81, 1342/2.1=81, ~1231=63 Violated in 0 structures by 0.00 A. Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.91 A increased from 4.62 A): 1 out of 2 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 99 99 100 100 4.5-4.7 5.0=95, 1176/3271=86, 3292/2.1=80, 1178/3.1=80...(15) H ALA 117 - QD1 LEU 93 far 0 81 0 - 7.7-8.1 Violated in 0 structures by 0.00 A. Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.35 A increased from 5.03 A): 1 out of 2 assignments used, quality = 0.98: H ALA 115 + QD1 LEU 93 OK 98 100 100 98 4.6-5.1 ~3278=64, 3698/3270=46, 3293/2.1=44, 2.9/3252=41...(8) H VAL 104 - QD1 LEU 93 far 0 90 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 1 out of 2 assignments used, quality = 1.00: H LEU 93 + QD1 LEU 93 OK 100 100 100 100 3.7-4.1 766=96, 767/2.1=82, 765/3.1=68, 3.0/877=66...(18) H LEU 62 - QD1 LEU 93 far 0 93 0 - 10.0-10.8 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 1 assignment used, quality = 0.61: H GLN 105 + QD1 LEU 93 OK 61 71 100 86 5.2-5.7 3295/2.1=63, 6.6/3297=40, 6.6/1230=38 Violated in 14 structures by 0.04 A. Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 5.07 A increased from 4.51 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 101 + HA3 GLY 94 OK 99 99 100 100 3.7-5.0 456/1.8=98, 433/3.0=59, ~455=40, ~1174=33...(8) HE22 GLN 105 - HA3 GLY 94 far 0 71 0 - 7.4-8.1 Violated in 1 structures by 0.00 A. Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.93: H ALA 95 + HA3 GLY 94 OK 93 93 100 100 2.9-3.1 3.6=100 HE21 GLN 101 - HA3 GLY 94 far 5 99 5 - 4.0-6.0 Violated in 0 structures by 0.00 A. Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.99: H GLY 94 + HA3 GLY 94 OK 99 99 100 100 2.3-2.3 3.0=100 Violated in 0 structures by 0.00 A. Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: H LEU 93 + HA3 GLY 94 OK 99 99 100 100 4.8-4.9 422/3.0=91, 439/3.6=68, 5.9=59, 1726/4.4=49...(14) 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 2 assignments used, quality = 0.98: HE22 GLN 101 + HA2 GLY 94 OK 98 99 100 99 2.1-3.5 456=90, 433/3.0=50, 1.7/455=42, 1206/3340=34...(8) HE22 GLN 105 - HA2 GLY 94 far 0 71 0 - 6.0-6.6 Violated in 0 structures by 0.00 A. Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 1 out of 2 assignments used, quality = 0.93: H ALA 95 + HA2 GLY 94 OK 93 93 100 100 3.4-3.5 3.6=100 HE21 GLN 101 - HA2 GLY 94 poor 20 99 20 - 2.3-4.5 Violated in 0 structures by 0.00 A. Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 1 out of 1 assignment used, quality = 0.93: H GLY 94 + HA2 GLY 94 OK 93 93 100 100 2.8-2.9 3.0=100 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 1 assignment used, quality = 0.99: H LEU 93 + HA2 GLY 94 OK 99 99 100 100 5.1-5.3 422/3.0=98, 5.9=81, 439/3.6=79, 1726/4.4=60...(13) Violated in 0 structures by 0.00 A. Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: HG2 GLN 91 + QB ALA 95 far 3 63 5 - 3.3-4.8 HG LEU 96 + QB ALA 95 far 0 99 0 - 4.1-5.7 QB ALA 61 + QB ALA 95 far 0 65 0 - 4.1-4.8 QB ARG 66 + QB ALA 95 far 0 100 0 - 9.4-10.3 Violated in 5 structures by 0.06 A. Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.84 A increased from 4.31 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QB ALA 95 OK 100 100 100 100 3.3-4.7 931/4.6=66, 1749/1713=66, 1189/3.6=65, 252/246=64...(15) Violated in 0 structures by 0.00 A. Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA LEU 96 OK 99 99 100 100 1.9-2.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HG LEU 96 OK 99 99 100 100 2.1-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD1 LEU 96 OK 99 99 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 2 out of 5 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 96 OK 100 100 100 100 2.1-3.3 1.8/3599=95, 4090/1.8=82, ~4096=69, 3323/3.2=65...(35) HB2 GLN 101 + HB3 LEU 96 OK 98 98 100 100 3.3-4.8 2.9/3599=83, 3.0/3335=54, ~4096=54, ~3509=51...(29) HB3 PRO 97 - HB3 LEU 96 far 0 95 0 - 5.5-5.8 QB GLU 99 - HB3 LEU 96 far 0 100 0 - 6.3-7.2 HB3 PRO 58 - HB3 LEU 96 far 0 65 0 - 7.9-8.9 Violated in 0 structures by 0.00 A. Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 2 out of 6 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 94 100 100 94 2.2-2.5 3.2=73, 3.8/1188=23, ~931=17, 3335/3331=15...(14) QG2 ILE 100 + QD1 LEU 96 OK 90 90 100 100 1.7-2.3 1609=84, 3465/2.1=42, 2.1/3463=26, 1610/3951=22...(26) QD1 LEU 118 - QD1 LEU 96 far 0 90 0 - 3.6-4.1 QD1 LEU 93 - QD1 LEU 96 far 0 85 0 - 4.0-4.2 QD2 LEU 118 - QD1 LEU 96 far 0 100 0 - 5.5-5.9 QG1 VAL 88 - QD1 LEU 96 far 0 98 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 1 out of 2 assignments used, quality = 0.93: QD2 LEU 93 + QD1 LEU 96 OK 93 100 100 94 1.8-2.0 881/3332=39, 2.1/3265=29, 3289/148=24, 3290/165=24...(14) QD1 LEU 89 - QD1 LEU 96 far 0 76 0 - 6.0-7.6 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 2 assignments used, quality = 1.00: QG1 VAL 119 + QD1 LEU 96 OK 100 100 100 100 1.8-1.9 3951=99, 3949/2.1=67, 3952/2.1=53, 2.1/1754=48...(14) QG2 VAL 88 - QD1 LEU 96 far 0 78 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 2 out of 3 assignments used, quality = 0.98: QB ALA 115 + QD1 LEU 96 OK 96 98 100 98 2.9-3.4 1679=79, 1688/165=54, 1687/148=51, 3253/3318=29...(8) HB3 LEU 93 + QD1 LEU 96 OK 46 65 70 100 3.4-4.8 3.1/3318=77, 2.9/3332=75, 1.8/3258=55, 3.0/3265=52...(12) HG LEU 62 - QD1 LEU 96 far 0 100 0 - 7.1-8.5 Violated in 0 structures by 0.00 A. Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 1 out of 6 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.4 3.2=100 HG12 ILE 100 - QD1 LEU 96 far 8 63 13 - 3.7-4.6 HB3 LEU 122 - QD1 LEU 96 far 0 83 0 - 6.4-8.0 QB ALA 117 - QD1 LEU 96 far 0 65 0 - 7.2-7.5 QG ARG 108 - QD1 LEU 96 far 0 81 0 - 8.1-8.8 QB ALA 63 - QD1 LEU 96 far 0 100 0 - 9.7-11.0 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 4 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 100 100 2.1-2.1 2.1=100 QB ALA 61 - QD1 LEU 96 far 0 92 0 - 5.8-6.5 HB2 LEU 122 - QD1 LEU 96 far 0 57 0 - 5.9-7.8 HB3 PRO 109 - QD1 LEU 96 far 0 99 0 - 6.8-7.4 Violated in 0 structures by 0.00 A. Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 4.41 A increased from 3.72 A): 1 out of 7 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.7-4.5 4092=91, 1.8/3324=83, 4093/3.2=66, 4089/3331=64...(39) HB2 GLN 101 - QD1 LEU 96 far 12 98 13 - 4.4-5.0 HB3 PRO 58 - QD1 LEU 96 far 0 65 0 - 5.0-5.5 QB GLU 99 - QD1 LEU 96 far 0 100 0 - 6.2-7.4 HB3 PRO 97 - QD1 LEU 96 far 0 95 0 - 6.5-7.0 HB2 GLU 125 - QD1 LEU 96 far 0 97 0 - 9.6-14.0 QG PRO 126 - QD1 LEU 96 far 0 83 0 - 9.8-14.6 Violated in 2 structures by 0.01 A. Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 1 out of 4 assignments used, quality = 0.99: HG2 GLN 101 + QD1 LEU 96 OK 99 99 100 100 2.7-3.0 3503=92, 1.8/3323=70, 4096/3.2=64, 3596/3591=63...(36) QG GLU 99 - QD1 LEU 96 far 0 57 0 - 5.3-7.0 HB2 PRO 58 - QD1 LEU 96 far 0 71 0 - 5.8-6.5 HG2 GLU 114 - QD1 LEU 96 far 0 78 0 - 9.5-10.2 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 3 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 100 100 100 100 3.4-3.9 3376=92, 3327/2.1=91, 1614/1609=80, ~1751=71...(21) QD ARG 103 - QD1 LEU 96 far 0 97 0 - 6.5-7.6 QD ARG 124 - QD1 LEU 96 far 0 96 0 - 9.4-12.3 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 6 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.4-3.2 3.2=100 HG12 ILE 100 + QD2 LEU 96 OK 45 63 73 100 2.4-4.3 3.2/3465=61, 2.1/3472=59, 2.9/3464=45, ~1609=35...(22) HB3 LEU 122 - QD2 LEU 96 far 0 83 0 - 5.6-9.1 QB ALA 117 - QD2 LEU 96 far 0 65 0 - 7.8-8.0 QB ALA 63 - QD2 LEU 96 far 0 100 0 - 8.3-10.4 QG ARG 108 - QD2 LEU 96 far 0 81 0 - 10.0-10.7 Violated in 0 structures by 0.00 A. Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: HD3 PRO 97 + QD2 LEU 96 OK 100 100 100 100 1.8-3.3 3414=89, 1.8/1751=82, 3.8/931=58, 241/252=58...(23) QD ARG 103 - QD2 LEU 96 far 0 97 0 - 7.5-9.1 QD ARG 124 - QD2 LEU 96 far 0 96 0 - 7.7-12.9 HB2 PHE 50 - QD2 LEU 96 far 0 68 0 - 8.9-10.6 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 3 assignments used, quality = 0.96: HB2 LEU 96 + HG LEU 96 OK 95 95 100 100 2.5-3.0 3.0=100 HG12 ILE 100 + HG LEU 96 OK 23 83 28 100 2.8-5.6 3468/2.1=56, ~3472=50, 3469/2.1=50, ~1609=48...(17) HB3 LEU 122 - HG LEU 96 far 0 96 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 2 out of 6 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 100 100 2.4-3.0 3.0=100 QG2 ILE 100 + HG LEU 96 OK 73 73 100 100 2.5-4.3 1609/2.1=71, 3465/2.1=66, ~3463=46, ~3464=44...(17) QD1 LEU 118 - HG LEU 96 far 0 99 0 - 6.0-6.9 QD1 LEU 93 - HG LEU 96 far 0 97 0 - 6.0-7.0 QG1 VAL 88 - HG LEU 96 far 0 89 0 - 8.0-10.0 QD2 LEU 118 - HG LEU 96 far 0 98 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.79 A increased from 4.26 A): 1 out of 4 assignments used, quality = 0.98: HA LEU 93 + HG LEU 96 OK 98 98 100 100 2.8-4.7 3332/2.1=96, 3260/2.1=74, ~768=44, ~3258=44...(12) HA2 GLY 94 - HG LEU 96 far 0 65 0 - 6.0-7.9 HA3 GLY 94 - HG LEU 96 far 0 100 0 - 6.6-8.7 HA LEU 62 - HG LEU 96 far 0 83 0 - 9.2-11.3 Violated in 0 structures by 0.00 A. Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + QD1 LEU 96 OK 100 100 100 100 2.6-3.2 3500=90, 3501/3591=57, 3509/3.2=49, 2.9/1140=44...(33) 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 3 assignments used, quality = 0.99: HA LEU 93 + QD1 LEU 96 OK 99 100 100 100 1.9-2.5 3261=76, 881/3318=53, 3260/2.1=35, 3330/2.1=33...(16) HA3 GLY 94 - QD1 LEU 96 far 0 100 0 - 6.0-6.8 HA LEU 62 - QD1 LEU 96 far 0 65 0 - 7.7-9.3 Violated in 0 structures by 0.00 A. Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB3 LEU 96 OK 99 99 100 100 1.7-2.5 4096/1.8=98, 3503/3.2=83, ~4090=73, 1183/3.8=65...(32) QG GLU 99 - HB3 LEU 96 poor 12 57 40 53 5.3-7.1 8.7/3335=20, 9.0/3412=14, 7.0/1139=10, 6.9/428=10...(7) HB2 PRO 58 - HB3 LEU 96 far 0 71 0 - 9.2-10.2 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 3 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 100 100 2.2-2.8 4.8=100 QD ARG 103 - HB3 LEU 96 far 0 97 0 - 9.0-9.4 QD ARG 124 - HB3 LEU 96 far 0 96 0 - 9.9-15.6 Violated in 0 structures by 0.00 A. Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB3 LEU 96 OK 98 98 100 100 2.9-3.5 3509/1.8=97, 3331/3.2=86, 3.9/3599=80, 3502/3.2=64...(25) HD3 PRO 109 - HB3 LEU 96 far 0 60 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.68: HD2 PRO 97 + HB3 LEU 96 OK 68 68 100 100 3.6-4.1 4.8=100 HA2 GLY 94 - HB3 LEU 96 far 0 100 0 - 5.7-6.3 HA VAL 104 - HB3 LEU 96 far 0 100 0 - 7.8-8.2 Violated in 0 structures by 0.00 A. Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 1 out of 3 assignments used, quality = 0.99: HG2 GLN 101 + HB2 LEU 96 OK 99 99 100 100 1.8-2.2 1.8/4090=72, 3503/3.2=72, 4096=70, 434/3509=68...(31) QG GLU 99 - HB2 LEU 96 far 0 57 0 - 6.8-8.6 HB2 PRO 58 - HB2 LEU 96 far 0 71 0 - 9.1-9.8 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 2 assignments used, quality = 0.97: HD3 PRO 97 + HB2 LEU 96 OK 97 97 100 100 3.7-4.0 4.8=100 QD ARG 103 - HB2 LEU 96 far 0 85 0 - 10.0-10.4 Violated in 0 structures by 0.00 A. Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 1 out of 2 assignments used, quality = 0.98: HA GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.5-3.8 3509=97, 3331/3.2=80, 3335/1.8=71, 434/3337=61...(25) HD3 PRO 109 - HB2 LEU 96 far 0 60 0 - 9.0-9.6 Violated in 0 structures by 0.00 A. Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 5.00 A increased from 4.70 A): 1 out of 4 assignments used, quality = 0.91: HA2 GLY 94 + HB2 LEU 96 OK 91 100 100 91 4.4-4.9 456/1206=50, ~1181=34, 461/3.8=30, 455/1198=30...(6) HA3 GLY 94 - HB2 LEU 96 far 0 65 0 - 5.5-5.8 HA VAL 104 - HB2 LEU 96 far 0 95 0 - 8.2-8.5 HA LEU 62 - HB2 LEU 96 far 0 100 0 - 9.3-11.7 Violated in 0 structures by 0.00 A. Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 1 out of 3 assignments used, quality = 0.85: HD2 PRO 97 + HA LEU 96 OK 85 85 100 100 2.3-2.3 3.8=100 HA2 GLY 94 - HA LEU 96 far 0 97 0 - 6.3-6.7 HA LEU 62 - HA LEU 96 far 0 87 0 - 8.9-11.4 Violated in 0 structures by 0.00 A. Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 1 out of 1 assignment used, quality = 0.97: HD3 PRO 97 + HA LEU 96 OK 97 97 100 100 2.3-2.4 3.8=100 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 1 assignment used, quality = 0.84: QB TYR 52 + HA LEU 96 OK 84 87 100 97 2.0-2.9 2060/931=58, 3382/3.8=57, 2061/3.8=51, 2059/4.6=49 Violated in 0 structures by 0.00 A. Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 97 + HA LEU 96 OK 100 100 100 100 4.4-4.5 3408=100, 3411/931=55, ~3412=47, 2.3/3345=28...(7) QG GLU 54 - HA LEU 96 far 0 83 0 - 5.5-6.6 HB VAL 119 - HA LEU 96 far 0 93 0 - 6.4-8.0 HG2 PRO 58 - HA LEU 96 far 0 76 0 - 9.4-10.0 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): 2 out of 5 assignments used, quality = 0.98: HG3 GLN 101 + HA LEU 96 OK 95 97 98 100 3.9-4.6 4093/3.0=78, 4090/3.0=72, ~3599=64, 4092/3.8=62...(20) HB3 PRO 97 + HA LEU 96 OK 61 63 100 98 4.8-4.8 2.3/3408=78, 6.0=53, ~3412=42, 7.2/931=31...(8) HB2 GLN 101 - HA LEU 96 far 0 99 0 - 5.6-7.0 QB GLU 99 - HA LEU 96 far 0 89 0 - 7.1-8.2 HB3 PRO 58 - HA LEU 96 far 0 96 0 - 7.5-8.1 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 1 assignment used, quality = 1.00: QE TYR 52 + QD2 LEU 96 OK 100 100 100 100 2.4-3.4 240=100, 2.2/252=89, 238/1753=60, 239/2.1=53...(17) 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): 2 out of 3 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 96 OK 100 100 100 100 2.5-4.1 1189=92, 1185/2.1=89, 3.0/931=77, 1188/2.1=76...(17) QD PHE 92 + QD2 LEU 96 OK 26 95 28 100 3.2-4.8 2.2/167=73, 148/2.1=70, 153=62, ~165=50...(12) HE22 GLN 59 - QD2 LEU 96 far 0 89 0 - 8.0-8.8 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 0 assignments used, quality = 0.00: Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QD2 LEU 96 OK 100 100 100 100 2.9-4.1 167=100, 165/2.1=82, 163/3949=69, 2.2/183=68...(15) HD2 HIS 51 - QD2 LEU 96 far 0 98 0 - 5.8-6.6 QD PHE 50 - QD2 LEU 96 far 0 78 0 - 5.8-7.4 Violated in 0 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): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 96 OK 97 99 98 100 4.8-5.7 1202=91, 1201/2.1=90, 1198/3.2=85, 1194/3505=69...(29) H ALA 95 + QD2 LEU 96 OK 95 95 100 100 4.0-5.6 1112=94, 452/1189=81, 2.9/3311=81, 1113/2.1=76...(13) H LEU 122 - QD2 LEU 96 far 0 87 0 - 6.7-8.4 H GLY 57 - QD2 LEU 96 far 0 97 0 - 7.3-7.8 HE21 GLN 59 - QD2 LEU 96 far 0 98 0 - 7.9-8.8 HE21 GLN 64 - QD2 LEU 96 far 0 71 0 - 9.3-11.7 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 2 assignments used, quality = 0.82: H VAL 119 + QD2 LEU 96 OK 82 99 83 100 5.2-6.0 3969/3949=98, 1315=98, 4.0/1753=84, 1314/2.1=81...(8) H GLN 91 - QD2 LEU 96 far 0 99 0 - 7.3-9.3 Violated in 12 structures by 0.10 A. Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 1 out of 5 assignments used, quality = 0.99: H GLN 101 + QD2 LEU 96 OK 99 99 100 100 3.7-5.0 1140/2.1=92, 1141=91, 4.3/3465=78, 1136/3464=76...(22) H ALA 116 - QD2 LEU 96 far 0 92 0 - 5.8-7.0 H GLN 59 - QD2 LEU 96 far 0 100 0 - 7.1-7.8 H LEU 89 - QD2 LEU 96 far 0 89 0 - 8.6-10.6 H GLY 127 - QD2 LEU 96 far 0 100 0 - 9.8-18.6 Violated in 0 structures by 0.00 A. Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.93 A increased from 3.70 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 92 + QD1 LEU 96 OK 97 100 98 100 3.0-4.1 148=86, 2.2/165=72, 3289/3318=56, 153/2.1=50...(18) H LEU 96 + QD1 LEU 96 OK 96 96 100 100 3.6-4.0 1188=90, 1185/2.1=79, 1186/3.2=61, 1189/2.1=60...(18) HE22 GLN 107 - QD1 LEU 96 far 0 76 0 - 6.3-7.2 HE22 GLN 59 - QD1 LEU 96 far 0 98 0 - 8.0-9.2 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 3 assignments used, quality = 0.97: QE PHE 92 + QD1 LEU 96 OK 97 97 100 100 2.8-3.7 165=96, 2.2/148=77, 167/2.1=77, 2.2/182=71...(17) QD PHE 50 - QD1 LEU 96 far 0 93 0 - 7.8-8.4 HD2 HIS 51 - QD1 LEU 96 far 0 100 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 2 out of 5 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 96 OK 100 100 100 100 3.1-4.0 1201=94, 1194/3324=72, 1198/3.2=71, 1.7/1209=67...(31) H ALA 95 + QD1 LEU 96 OK 72 100 73 100 4.7-5.5 445/1188=75, 1112/2.1=59, 1113=55, 1111/5.6=51...(19) H LEU 122 - QD1 LEU 96 far 0 68 0 - 7.1-7.6 HE21 GLN 59 - QD1 LEU 96 far 0 100 0 - 8.3-9.2 H GLY 57 - QD1 LEU 96 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 1 out of 3 assignments used, quality = 0.87: H VAL 104 + QD1 LEU 96 OK 87 87 100 100 3.9-4.6 2.9/3591=95, 725=83, 728/3589=73, 738/3331=58...(11) H ALA 115 - QD1 LEU 96 far 0 100 0 - 6.0-6.6 H GLY 121 - QD1 LEU 96 far 0 87 0 - 7.5-8.0 Violated in 0 structures by 0.00 A. Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 1 out of 2 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 96 OK 97 97 100 100 4.0-4.9 3.0/3332=93, 768=83, 767/3318=79, 440/148=67...(17) H LEU 62 - QD1 LEU 96 far 0 100 0 - 7.7-8.9 Violated in 0 structures by 0.00 A. Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 96 OK 99 99 100 100 3.0-4.0 1140=99, 2.9/3331=84, 4.3/1609=73, 1141/2.1=67...(26) H ALA 116 - QD1 LEU 96 far 0 92 0 - 5.6-6.1 H GLN 59 - QD1 LEU 96 far 0 100 0 - 8.2-8.8 H LEU 89 - QD1 LEU 96 far 0 89 0 - 8.5-9.5 Violated in 0 structures by 0.00 A. Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.50 A increased from 5.01 A): 1 out of 2 assignments used, quality = 0.96: H GLN 105 + QD1 LEU 96 OK 96 98 98 100 5.2-5.8 1220=97, 3.6/3591=96, 637/725=75, 4.4/3589=75...(8) H GLU 60 - QD1 LEU 96 far 0 97 0 - 9.5-10.2 Violated in 16 structures by 0.11 A. Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 4.31 A increased from 3.83 A): 2 out of 3 assignments used, quality = 0.99: H LEU 96 + HG LEU 96 OK 96 96 100 100 3.0-4.3 1185=96, 1188/2.1=76, 1186/3.0=73, 1189/2.1=70...(9) QD PHE 92 + HG LEU 96 OK 70 100 70 100 4.1-6.1 148/2.1=76, 153/2.1=61, ~165=52, ~167=49...(8) HE22 GLN 107 - HG LEU 96 far 0 76 0 - 9.2-11.0 Violated in 0 structures by 0.00 A. Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 5.50 A increased from 4.98 A): 2 out of 4 assignments used, quality = 0.99: HE21 GLN 101 + HG LEU 96 OK 97 99 98 100 5.1-5.7 1201/2.1=89, 1198/3.0=87, 1202/2.1=78, ~1209=65...(21) H ALA 95 + HG LEU 96 OK 69 95 73 100 4.2-6.6 452/1185=92, 1113/2.1=76, 1112/2.1=74, ~3311=57...(8) H LEU 122 - HG LEU 96 far 0 87 0 - 8.9-10.7 H GLY 57 - HG LEU 96 far 0 97 0 - 9.3-10.3 Violated in 1 structures by 0.02 A. Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 100 100 3.3-3.5 3.8=100 QD PHE 92 - HB3 LEU 96 far 0 95 0 - 6.5-7.0 Violated in 0 structures by 0.00 A. Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 100 100 2.0-2.2 3.8=100 QD PHE 92 - HB2 LEU 96 far 0 95 0 - 5.3-6.1 Violated in 0 structures by 0.00 A. Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 2 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 96 OK 100 100 100 100 2.9-3.5 1198=93, 1.7/1206=73, 1194/3337=73, 1201/3.2=70...(23) H ALA 95 + HB2 LEU 96 OK 100 100 100 100 4.0-4.5 445/3.8=85, 3.6/3340=63, 1113/3.2=61, 1112/3.2=59...(10) Violated in 0 structures by 0.00 A. Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 1 out of 2 assignments used, quality = 0.98: H GLN 101 + HB2 LEU 96 OK 98 98 100 100 3.9-4.2 2.9/3509=90, 1140/3.2=80, 1141/3.2=70, 4109/3337=70...(17) H ALA 116 - HB2 LEU 96 far 0 100 0 - 9.0-9.9 Violated in 0 structures by 0.00 A. Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 1 out of 2 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 100 100 2.7-2.9 3.0=100 QD PHE 92 - HA LEU 96 far 0 95 0 - 5.8-6.6 Violated in 0 structures by 0.00 A. Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 1 out of 2 assignments used, quality = 0.89: H GLN 101 + HA LEU 96 OK 89 89 100 100 4.7-5.1 3365/3.0=67, 1140/3.8=65, 468/3.0=59, 1141/3.8=57...(13) H ALA 116 - HA LEU 96 far 0 99 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H GLY 94 + HA LEU 96 far 0 100 0 - 6.6-6.8 H ALA 61 + HA LEU 96 far 0 98 0 - 9.6-10.3 H ARG 123 + HA LEU 96 far 0 73 0 - 10.0-11.6 Violated in 20 structures by 1.08 A. Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 93 + HA LEU 96 far 0 71 0 - 6.8-7.2 H ALA 102 + HA LEU 96 far 0 65 0 - 7.7-7.9 H LEU 62 + HA LEU 96 far 0 97 0 - 8.8-10.8 Violated in 20 structures by 1.04 A. Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 1 out of 2 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 100 100 3.9-3.9 3.0=100 QD ARG 124 - HB3 PRO 97 far 0 97 0 - 7.4-15.6 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 5 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 97 OK 100 100 100 100 3.3-3.6 1614=78, 2.1/3378=53, 3.0/2728=48, 3465/3327=44...(26) HB3 LEU 96 + HD3 PRO 97 OK 90 90 100 100 2.2-2.8 3412/1.8=57, 3.2/3327=47, 4.8=43, 3.2/3325=35...(17) QD1 ILE 100 + HD3 PRO 97 OK 73 73 100 100 3.6-3.9 2728=53, 3.0/1614=49, 3.2/3378=43, 2.1/3478=38...(23) QD1 LEU 118 - HD3 PRO 97 far 0 63 0 - 7.5-8.0 QD2 LEU 118 - HD3 PRO 97 far 0 97 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 1 out of 2 assignments used, quality = 1.00: HG12 ILE 100 + HD2 PRO 97 OK 100 100 100 100 3.2-3.4 3481=84, 3386/2.3=76, 2.9/3483=57, ~2728=56...(23) HB3 LEU 122 - HD2 PRO 97 far 0 98 0 - 7.9-11.2 Violated in 0 structures by 0.00 A. Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 100 100 100 100 3.4-3.9 3325=100, 2.1/3327=93, 1609/1614=84, ~1751=74...(21) Violated in 0 structures by 0.00 A. Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 2 out of 3 assignments used, quality = 1.00: HG12 ILE 100 + HD3 PRO 97 OK 99 99 100 100 2.0-2.4 2.1/2728=80, 3386/2.3=78, 3375/1.8=75, 3.2/1614=67...(22) HB2 LEU 96 + HD3 PRO 97 OK 65 65 100 100 3.7-4.0 4.8=75, 3.2/3327=66, ~3412=59, 3.2/3325=53...(17) HB3 LEU 122 - HD3 PRO 97 far 0 100 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 1 out of 4 assignments used, quality = 1.00: HB ILE 100 + HD3 PRO 97 OK 100 100 100 100 2.2-2.4 3459=92, 2.1/1614=79, 235/240=68, 3483/1.8=67...(22) HG2 ARG 123 - HD3 PRO 97 far 0 100 0 - 6.3-9.9 HG2 ARG 103 - HD3 PRO 97 far 0 90 0 - 8.4-8.9 HB3 GLU 53 - HD3 PRO 97 far 0 68 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 1 out of 7 assignments used, quality = 0.92: HG3 PRO 97 + HD3 PRO 97 OK 92 92 100 100 2.3-2.7 2.3=100 HB2 GLN 101 - HD3 PRO 97 far 0 63 0 - 5.0-6.6 HB3 PRO 58 - HD3 PRO 97 far 0 97 0 - 7.4-8.0 HG3 PRO 98 - HD3 PRO 97 far 0 89 0 - 8.0-8.0 QB GLN 105 - HD3 PRO 97 far 0 97 0 - 9.5-10.6 QG PRO 126 - HD3 PRO 97 far 0 89 0 - 9.9-17.3 HB2 GLU 125 - HD3 PRO 97 far 0 68 0 - 10.0-16.0 Violated in 0 structures by 0.00 A. Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 1 out of 5 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 far 0 87 0 - 4.4-5.5 HB VAL 119 - HD3 PRO 97 far 0 96 0 - 5.4-7.4 HG2 PRO 58 - HD3 PRO 97 far 0 81 0 - 8.9-9.6 HB2 PRO 126 - HD3 PRO 97 far 0 57 0 - 9.5-20.2 Violated in 0 structures by 0.00 A. Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 1 out of 1 assignment used, quality = 0.99: HB2 PRO 97 + HD3 PRO 97 OK 99 99 100 100 4.0-4.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 1 out of 1 assignment used, quality = 0.89: QB TYR 52 + HD3 PRO 97 OK 89 89 100 100 3.6-4.6 2.1/241=96, ~40=82, 2061/1.8=74, 3.9/228=65...(13) Violated in 0 structures by 0.00 A. Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 1 out of 1 assignment used, quality = 0.99: HA LEU 96 + HD3 PRO 97 OK 99 99 100 100 2.3-2.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 100 100 3.6-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.77 A increased from 3.55 A): 3 out of 4 assignments used, quality = 0.94: QD1 ILE 100 + HG2 PRO 97 OK 73 73 100 100 3.4-3.8 2.1/3386=63, 2726=54, 2728/2.3=45, ~3375=34...(23) QG2 ILE 100 + HG2 PRO 97 OK 52 100 53 100 3.9-5.0 1614/2.3=63, 3.2/3386=51, 3.0/2726=42, ~3378=35...(26) HB3 LEU 96 + HG2 PRO 97 OK 49 90 55 99 3.8-5.3 3412/2.3=57, 3.0/3408=42, 3.2/3411=34, ~1751=28...(17) QD1 LEU 118 - HG2 PRO 97 far 0 63 0 - 8.3-9.5 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 3 assignments used, quality = 0.99: HG12 ILE 100 + HG2 PRO 97 OK 99 99 100 100 1.9-2.6 3375/2.3=60, 2.1/2726=57, ~2728=42, ~3395=38...(22) HB2 LEU 96 - HG2 PRO 97 far 0 65 0 - 5.5-6.6 HB3 LEU 122 - HG2 PRO 97 far 0 100 0 - 5.9-10.1 Violated in 0 structures by 0.00 A. Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 1 out of 5 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 97 far 0 97 0 - 6.5-7.1 QG PRO 126 - HG2 PRO 97 far 0 76 0 - 8.6-16.3 HB3 PRO 58 - HG2 PRO 97 far 0 90 0 - 8.6-9.4 QB GLN 105 - HG2 PRO 97 far 0 100 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 1 out of 1 assignment used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 100 100 2.3-2.7 2.3=100 QD ARG 124 - HG2 PRO 97 far 0 97 0 - 6.6-13.7 QD ARG 103 - HG2 PRO 97 far 0 95 0 - 8.4-10.3 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 5 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 far 0 87 0 - 5.9-6.7 HB2 PRO 126 - HB2 PRO 97 far 0 57 0 - 7.6-20.5 HB VAL 119 - HB2 PRO 97 far 0 96 0 - 8.7-10.9 QG GLU 125 - HB2 PRO 97 far 0 78 0 - 9.6-15.4 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 6 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 1.8-1.8 1.8=100 QB GLU 99 - HB2 PRO 97 far 0 98 0 - 3.1-4.1 HG3 GLN 101 - HB2 PRO 97 far 0 90 0 - 5.1-6.2 HB2 GLN 101 - HB2 PRO 97 far 0 83 0 - 5.4-7.3 QB GLU 54 - HB2 PRO 97 far 0 85 0 - 7.4-8.5 HB2 GLU 125 - HB2 PRO 97 far 0 78 0 - 9.6-16.2 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 3 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 - 4.4-4.5 QG PRO 126 - HB2 PRO 97 far 0 76 0 - 8.7-17.6 Violated in 0 structures by 0.00 A. Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 5.12 A increased from 4.10 A): 1 out of 2 assignments used, quality = 0.87: HB ILE 100 + HB2 PRO 97 OK 87 87 100 100 4.7-5.1 2.9/3395=75, 3458=75, 3459/3.0=70, 3483/3.0=66...(23) HG2 ARG 123 - HB2 PRO 97 far 0 71 0 - 8.3-11.6 Violated in 1 structures by 0.00 A. Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + HB2 PRO 97 far 0 93 0 - 7.8-8.3 Violated in 20 structures by 3.81 A. Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 1 out of 1 assignment used, quality = 1.00: HG13 ILE 100 + HB2 PRO 97 OK 100 100 100 100 3.9-4.2 ~3386=63, 3478/3.0=62, 2.1/2727=61, 2.9/3393=59...(22) Violated in 0 structures by 0.00 A. Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 0 out of 5 assignments used, quality = 0.00: QD1 ILE 100 + HB2 PRO 97 far 0 100 0 - 5.1-5.3 QG2 ILE 100 + HB2 PRO 97 far 0 89 0 - 5.8-6.0 QD2 LEU 122 + HB2 PRO 97 far 0 92 0 - 6.7-6.9 QQG VAL 104 + HB2 PRO 97 far 0 97 0 - 7.0-7.5 QD1 LEU 122 + HB2 PRO 97 far 0 93 0 - 7.2-8.4 Violated in 20 structures by 0.52 A. Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 100 100 4.0-4.0 3.0=100 QD ARG 124 - HB2 PRO 97 far 0 97 0 - 6.8-14.9 QD ARG 103 - HB2 PRO 97 far 0 95 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.82: HD3 PRO 98 + HB2 PRO 97 OK 82 90 100 91 3.2-3.3 3.8=82, 3399/1.8=33, 465/6.2=14, 8.4/3416=8 HD2 PRO 97 - HB2 PRO 97 far 0 100 0 - 3.9-3.9 QA GLY 128 - HB2 PRO 97 far 0 85 0 - 7.5-20.4 HA GLU 54 - HB2 PRO 97 far 0 96 0 - 9.2-10.1 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 4 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 89 90 100 98 3.6-3.6 3.8=90, 3398/1.8=76, 465/6.2=15, 6.8/3345=4 HA GLU 54 - HB3 PRO 97 far 0 96 0 - 8.3-9.2 QA GLY 128 - HB3 PRO 97 far 0 85 0 - 9.0-21.2 Violated in 0 structures by 0.00 A. Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 1 out of 2 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 0 99 0 - 4.4-4.5 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 6 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 124 - HG3 PRO 97 far 0 89 0 - 6.3-13.8 HD3 PRO 97 - HG3 PRO 98 far 0 98 0 - 8.0-8.0 QD ARG 103 - HG2 PRO 109 far 0 98 0 - 8.1-10.8 QD ARG 103 - HG3 PRO 97 far 0 99 0 - 8.7-10.4 QD ARG 124 - HG3 PRO 98 far 0 85 0 - 9.4-18.3 Violated in 0 structures by 0.00 A. Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 1 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 HA PRO 97 - HG3 PRO 98 far 0 98 0 - 4.6-4.7 Violated in 0 structures by 0.00 A. Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 2 out of 13 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 100 100 2.3-3.0 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 100 100 2.3-2.3 2.3=100 HA3 GLY 110 - HG2 PRO 109 far 0 99 0 - 4.7-6.3 HA VAL 104 - HG2 PRO 109 far 0 76 0 - 4.8-6.5 HD3 PRO 98 - HG3 PRO 97 far 0 90 0 - 5.2-5.6 HD3 PRO 112 - HG2 PRO 109 far 0 93 0 - 6.5-7.9 HA GLU 54 - HG3 PRO 97 far 0 96 0 - 6.6-8.7 QA GLY 128 - HG3 PRO 98 far 0 81 0 - 7.0-23.8 HD2 PRO 97 - HG3 PRO 98 far 0 99 0 - 7.8-7.8 HA GLU 113 - HG2 PRO 109 far 0 79 0 - 7.8-8.4 QA GLY 128 - HG3 PRO 97 far 0 85 0 - 9.0-19.6 HA VAL 104 - HG3 PRO 97 far 0 78 0 - 9.6-11.4 HD2 PRO 126 - HG3 PRO 97 far 0 100 0 - 9.8-16.8 Violated in 0 structures by 0.00 A. Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.83 A increased from 3.22 A): 3 out of 14 assignments used, quality = 0.96: QD1 ILE 100 + HG3 PRO 97 OK 73 73 100 100 3.4-3.8 2728/2.3=46, ~3386=44, 2726/1.8=43, ~3375=35...(22) QD2 LEU 118 + HG2 PRO 109 OK 64 95 68 100 2.8-4.3 3685/2.3=71, 3689/2.3=54, 3939/2.3=43, ~3940=40...(19) QD1 LEU 118 + HG2 PRO 109 OK 60 61 100 98 2.1-4.0 ~3685=42, 3940/2.3=41, 3689/2.3=32, ~3939=31...(17) QG2 ILE 100 - HG3 PRO 97 poor 20 100 20 - 4.0-4.9 HB3 LEU 96 - HG3 PRO 97 far 16 90 18 - 3.9-5.3 QG2 ILE 100 - HG2 PRO 109 far 0 99 0 - 6.3-7.8 QG1 VAL 88 - HG2 PRO 109 far 0 99 0 - 8.2-8.9 QD1 LEU 118 - HG3 PRO 97 far 0 63 0 - 8.3-9.7 HB3 LEU 96 - HG3 PRO 98 far 0 87 0 - 8.5-8.6 QD1 ILE 100 - HG2 PRO 109 far 0 71 0 - 8.5-10.2 QD1 ILE 100 - HG3 PRO 98 far 0 70 0 - 8.6-8.7 HB3 LEU 96 - HG2 PRO 109 far 0 89 0 - 8.8-10.1 QG2 ILE 100 - HG3 PRO 98 far 0 98 0 - 8.9-9.1 QD2 LEU 86 - HG2 PRO 109 far 0 92 0 - 9.8-11.9 Violated in 0 structures by 0.00 A. Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 1 out of 7 assignments used, quality = 0.99: HD2 PRO 97 + HG2 PRO 97 OK 99 99 100 100 2.3-3.0 2.3=100 HD3 PRO 98 - HG2 PRO 97 far 0 76 0 - 5.2-5.6 HA GLU 54 - HG2 PRO 97 far 0 85 0 - 6.7-8.6 QA GLY 128 - HG2 PRO 97 far 0 68 0 - 8.0-19.2 HA2 GLY 94 - HG2 PRO 97 far 0 73 0 - 9.4-10.5 HA VAL 104 - HG2 PRO 97 far 0 92 0 - 9.4-11.4 HD2 PRO 126 - HG2 PRO 97 far 0 97 0 - 9.7-16.3 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 2 assignments used, quality = 0.99: HA LEU 96 + HG2 PRO 97 OK 99 100 100 99 4.4-4.5 3344=94, 931/3411=53, ~3412=45, 3345/2.3=27...(7) HD2 PRO 58 - HG2 PRO 97 far 0 68 0 - 8.9-10.0 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 1 assignment used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 100 100 3.9-4.0 3.8=100 Violated in 0 structures by 0.00 A. Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.41 A increased from 5.09 A): 1 out of 3 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 97 OK 99 99 100 100 3.5-5.2 1751/2.3=98, 3327/2.3=97, 3411/1.8=87, ~3325=64...(17) QD2 LEU 96 - HG2 PRO 109 far 0 98 0 - 6.5-8.4 QD2 LEU 96 - HG3 PRO 98 far 0 97 0 - 8.5-9.6 Violated in 0 structures by 0.00 A. Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 5.16 A increased from 4.86 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HG2 PRO 97 OK 99 99 100 100 3.5-5.2 1751/2.3=97, 3327/2.3=94, 1748=79, 3410/1.8=75...(20) Violated in 2 structures by 0.01 A. Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 4.13 A increased from 3.67 A): 1 out of 6 assignments used, quality = 0.73: HB3 LEU 96 + HD2 PRO 97 OK 73 73 100 100 3.6-4.1 4.8=65, 3.2/1751=61, 1187/4.8=42, 3.2/3415=41...(19) QD1 ILE 100 - HD2 PRO 97 far 0 90 0 - 4.5-4.7 QG2 ILE 100 - HD2 PRO 97 far 0 100 0 - 4.7-5.0 QQG VAL 104 - HD2 PRO 97 far 0 73 0 - 6.3-7.0 QD2 LEU 122 - HD2 PRO 97 far 0 63 0 - 6.9-7.0 QD1 LEU 122 - HD2 PRO 97 far 0 65 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HD2 PRO 97 OK 99 99 100 100 2.4-3.7 1751=93, 3327/1.8=80, 252/40=69, 931/3.8=62...(22) Violated in 0 structures by 0.00 A. Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HD3 PRO 97 OK 100 100 100 100 1.8-3.3 3327=100, 1751/1.8=86, 252/241=63, 931/3.8=62...(23) Violated in 0 structures by 0.00 A. Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 96 + HD2 PRO 97 OK 96 96 100 100 4.7-5.1 5.3=100 Violated in 0 structures by 0.00 A. Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HB2 PRO 97 OK 98 98 100 100 3.2-3.4 3418/2.3=83, 240/3.0=79, 246=75, 3419/2.3=69...(16) H ARG 103 - HB2 PRO 97 far 0 93 0 - 7.5-7.8 Violated in 0 structures by 0.00 A. Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 0 out of 1 assignment used, quality = 0.00: H GLU 125 + HB2 PRO 97 far 0 100 0 - 9.3-14.1 Violated in 20 structures by 7.19 A. Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 1 out of 5 assignments used, quality = 1.00: H ILE 100 + HG3 PRO 97 OK 100 100 100 100 2.0-3.8 240/2.3=82, 246/2.3=75, 3419/1.8=58, 245/2.3=35...(12) H ILE 100 - HG3 PRO 98 far 0 98 0 - 6.4-6.6 H ARG 103 - HG3 PRO 97 far 0 99 0 - 6.5-8.4 H ARG 103 - HG2 PRO 109 far 0 97 0 - 9.2-10.8 H ARG 103 - HG3 PRO 98 far 0 96 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 1 out of 2 assignments used, quality = 0.98: H ILE 100 + HG2 PRO 97 OK 98 98 100 100 2.0-3.8 3418/1.8=93, 240/2.3=90, 246/2.3=86, 237/3386=81...(14) H ARG 103 - HG2 PRO 97 far 0 93 0 - 6.4-8.4 Violated in 0 structures by 0.00 A. Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + HD3 PRO 97 OK 96 96 100 100 3.0-3.7 2.2/241=98, 228=91, 3423/1.8=89, ~40=86...(15) 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 1 assignment used, quality = 0.92: QD TYR 52 + HD3 PRO 97 OK 92 92 100 100 2.1-3.0 40/1.8=92, 241=91, 2.2/228=81, 2.1/3382=70...(14) 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 3 assignments used, quality = 0.81: H LEU 96 + HD3 PRO 97 OK 81 81 100 100 4.7-4.8 4.8=100 HZ PHE 92 - HD3 PRO 97 far 0 78 0 - 6.9-7.8 QD PHE 92 - HD3 PRO 97 far 0 100 0 - 7.2-7.7 Violated in 0 structures by 0.00 A. Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 1 out of 1 assignment used, quality = 0.87: QE TYR 52 + HD2 PRO 97 OK 87 87 100 100 3.3-3.9 2.2/40=98, 228/1.8=79, ~241=70, 240/1751=60...(15) 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 1 assignment used, quality = 0.81: QD TYR 52 + HD2 PRO 97 OK 81 81 100 100 1.9-2.3 40=81, 241/1.8=79, 2.2/3423=74, 2.1/2061=74...(14) 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 2 assignments used, quality = 0.99: H LEU 96 + HD2 PRO 97 OK 99 99 100 100 4.9-5.1 4.8=100 QD PHE 92 - HD2 PRO 97 far 0 98 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 0 out of 3 assignments used, quality = 0.00: H ALA 95 + HD2 PRO 97 far 0 93 0 - 6.9-7.2 HE21 GLN 101 + HD2 PRO 97 far 0 99 0 - 7.2-7.9 H GLY 57 + HD2 PRO 97 far 0 96 0 - 8.9-9.7 Violated in 20 structures by 1.37 A. Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QE TYR 52 + HG2 PRO 97 OK 99 99 100 100 3.4-4.7 228/2.3=88, ~40=74, ~241=67, ~3432=57...(14) 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 3 assignments used, quality = 0.00: H LEU 96 + HG2 PRO 97 far 0 92 0 - 6.7-7.1 HZ PHE 92 + HG2 PRO 97 far 0 63 0 - 8.8-9.6 QD PHE 92 + HG2 PRO 97 far 0 100 0 - 9.2-9.7 Violated in 20 structures by 1.73 A. Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 1 out of 3 assignments used, quality = 0.85: QD TYR 52 + HG3 PRO 97 OK 85 85 100 100 3.5-4.6 40/2.3=84, 241/2.3=81, ~228=61, ~3429=57...(15) QD TYR 52 - HG3 PRO 98 far 0 81 0 - 9.5-10.0 QD TYR 52 - HG2 PRO 109 far 0 83 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 0 out of 1 assignment used, quality = 0.00: HA GLN 101 + HA PRO 98 far 0 89 0 - 5.7-5.8 Violated in 20 structures by 1.17 A. Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 97 + HA PRO 98 OK 99 99 100 100 4.4-4.4 4.5=100 Violated in 0 structures by 0.00 A. Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 1 out of 2 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 99 99 100 100 4.7-4.8 224/3.6=76, 454/3438=75, 3453/5.2=50, 246/5.0=48...(17) H ARG 103 - HA PRO 98 far 0 95 0 - 6.0-6.4 Violated in 0 structures by 0.00 A. Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 0 out of 2 assignments used, quality = 0.00: HE21 GLN 101 + HA PRO 98 far 0 99 0 - 6.5-7.2 H ALA 95 + HA PRO 98 far 0 92 0 - 9.7-10.0 Violated in 20 structures by 1.68 A. Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 1 out of 1 assignment used, quality = 0.92: H ALA 102 + HA PRO 98 OK 92 93 100 98 3.6-4.1 467/3438=65, 2.9/3448=65, 2033/5.3=44, 5.1/4094=44...(8) Violated in 0 structures by 0.00 A. Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.29 A increased from 4.03 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HA PRO 98 OK 100 100 100 100 4.1-4.3 469=62, 454/3435=53, 467/3437=48, 453/3.6=48...(15) H GLY 127 - HA PRO 98 far 0 98 0 - 9.7-23.0 Violated in 0 structures by 0.00 A. Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 1 out of 1 assignment used, quality = 0.78: H GLU 99 + HA PRO 98 OK 78 78 100 100 3.4-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 1 out of 1 assignment used, quality = 0.95: H GLU 99 + HB2 PRO 98 OK 95 95 100 100 3.6-3.7 3.9=100 Violated in 0 structures by 0.00 A. Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.95: H GLU 99 + HB3 PRO 98 OK 95 95 100 100 3.6-4.4 3.9=100 H GLU 99 - HB VAL 104 far 0 65 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 5.50 A increased from 4.88 A): 1 out of 4 assignments used, quality = 0.61: H ARG 103 + HB VAL 104 OK 61 65 93 100 5.1-5.3 3583/1.9=95, 486/4.0=91, 495/4.4=73, 3572/3.0=70...(16) H ILE 100 - HB3 PRO 98 far 7 99 8 - 5.7-6.4 H ILE 100 - HB VAL 104 far 0 71 0 - 7.0-7.5 H ARG 103 - HB3 PRO 98 far 0 95 0 - 7.3-8.4 Violated in 4 structures by 0.09 A. Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 0 out of 1 assignment used, quality = 0.00: H LEU 96 + HB2 PRO 98 far 0 73 0 - 9.1-10.4 Violated in 20 structures by 5.01 A. Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 1 out of 1 assignment used, quality = 0.94: H GLU 99 + HD2 PRO 98 OK 94 95 100 100 2.7-2.8 1190/2.5=88, 5.6=88, 465/1.8=86, 1191/7.1=39...(7) 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 2 assignments used, quality = 0.95: H GLU 99 + HD3 PRO 98 OK 95 95 100 100 3.9-3.9 5.6=95, 1190/2.5=90, 3444/1.8=85, 6.2/3398=49...(9) H GLU 99 - HD2 PRO 126 far 0 86 0 - 9.9-17.2 Violated in 0 structures by 0.00 A. Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 100 100 2.6-2.7 2.5=100 Violated in 0 structures by 0.00 A. Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 100 100 2.4-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 1 out of 1 assignment used, quality = 0.95: QB ALA 102 + HA PRO 98 OK 95 100 100 95 3.8-4.1 2.9/3437=68, 1793/3438=51, 5.9/4094=37, 1796/2.3=34 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 4 assignments used, quality = 0.00: HB3 LEU 96 + HA PRO 98 far 0 100 0 - 5.8-6.0 QG2 ILE 100 + HA PRO 98 far 0 76 0 - 6.8-7.0 QD1 LEU 93 + HA PRO 98 far 0 96 0 - 9.5-9.9 QD1 LEU 118 + HA PRO 98 far 0 98 0 - 9.9-10.3 Violated in 20 structures by 0.84 A. Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.94: H ILE 100 + QG GLU 99 OK 94 95 100 100 1.8-3.2 4.3=90, 3453/2.1=76, 224/4.1=52, 1674/1613=45...(16) H ARG 103 - QG GLU 99 far 0 87 0 - 4.7-5.9 Violated in 0 structures by 0.00 A. Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 1 out of 1 assignment used, quality = 0.99: H GLU 99 + QG GLU 99 OK 99 99 100 100 1.8-3.9 4.1=100 Violated in 0 structures by 0.00 A. Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 1 out of 1 assignment used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 100 100 2.2-2.9 3.4=100 Violated in 0 structures by 0.00 A. Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QB GLU 99 OK 100 100 100 100 2.5-3.3 4.0=86, 243/2.1=76, 224/1191=56, 233/3474=49...(16) H ARG 103 - QB GLU 99 far 0 99 0 - 5.3-5.9 Violated in 0 structures by 0.00 A. Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 8 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 - 3.4-6.2 HB2 GLU 125 - QG GLU 99 far 0 97 0 - 4.7-12.3 QG PRO 126 - QG GLU 99 far 0 83 0 - 5.2-13.7 HB2 GLN 101 - QG GLU 99 far 0 98 0 - 5.4-8.1 HG3 GLN 101 - QG GLU 99 far 0 100 0 - 5.4-8.4 HB3 PRO 58 - HG3 GLU 60 far 0 53 0 - 8.8-9.3 HB3 PRO 58 - QG GLU 99 far 0 65 0 - 9.2-10.5 Violated in 0 structures by 0.00 A. Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 1 out of 6 assignments used, quality = 0.58: HB2 ARG 103 + HA ILE 100 OK 58 60 100 96 2.0-3.5 3.0/3548=60, 3.0/3549=51, 4.3/737=40, 4.0/238=27...(10) HB VAL 104 - HA ILE 100 far 0 100 0 - 4.9-5.5 QB ARG 123 - HA ILE 100 far 0 99 0 - 5.4-7.5 HB3 GLN 101 - HA ILE 100 far 0 90 0 - 5.5-6.6 HB3 PRO 98 - HA ILE 100 far 0 78 0 - 7.9-8.7 HB3 PRO 126 - HA ILE 100 far 0 92 0 - 8.1-17.2 Violated in 0 structures by 0.00 A. Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 0 out of 6 assignments used, quality = 0.00: HG3 GLN 101 + HB ILE 100 far 17 96 18 - 3.7-5.1 HB2 GLN 101 + HB ILE 100 far 0 90 0 - 4.4-5.6 QB GLU 99 + HB ILE 100 far 0 100 0 - 4.9-5.5 HB3 PRO 97 + HB ILE 100 far 0 99 0 - 5.3-5.7 QB GLU 54 + HB ILE 100 far 0 76 0 - 6.8-8.4 HB2 GLU 125 + HB ILE 100 far 0 87 0 - 8.6-14.8 Violated in 12 structures by 0.08 A. Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 5.24 A increased from 4.66 A): 1 out of 3 assignments used, quality = 0.73: QG GLU 99 + HB ILE 100 OK 73 73 100 100 3.9-5.0 4.3/235=84, 1613/2.1=81, 3475/2.9=79, 3477/2.9=78...(12) QB GLN 107 - HB ILE 100 far 0 92 0 - 9.0-11.0 QG GLU 125 - HB ILE 100 far 0 97 0 - 9.4-14.1 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 1 assignment used, quality = 0.99: HB2 PRO 97 + HB ILE 100 OK 99 99 100 100 4.7-5.1 3.0/3378=87, 3393=86, 3.0/3483=82, 3395/2.9=80...(23) Violated in 0 structures by 0.00 A. Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HB ILE 100 OK 100 100 100 100 2.2-2.4 3378=100, 1614/2.1=80, 1.8/3483=70, 240/235=70...(22) QD ARG 103 - HB ILE 100 far 0 96 0 - 7.2-7.8 QD ARG 124 - HB ILE 100 far 0 97 0 - 8.2-13.6 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 1 assignment used, quality = 1.00: HA GLN 101 + HB ILE 100 OK 100 100 100 100 3.8-4.0 2.9/1136=98, 3331/3463=76, 6.1=68, ~1677=65...(18) Violated in 0 structures by 0.00 A. Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 5.15 A increased from 4.58 A): 2 out of 2 assignments used, quality = 1.00: QD ARG 103 + HA ILE 100 OK 97 97 100 100 4.7-5.2 2.5/3548=91, 2.5/3549=85, 3.3/3455=83, 4007/4005=60...(10) HD3 PRO 97 + HA ILE 100 OK 87 87 100 100 5.0-5.2 240/3.0=81, 3378/3.0=72, 1614/3.2=70, 2728/2732=63...(16) Violated in 0 structures by 0.00 A. Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 0 assignments used, quality = 0.00: Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HB ILE 100 OK 100 100 100 100 2.1-3.3 1609/2.1=98, 2.1/3464=71, ~3465=61, 1140/1136=61...(26) Violated in 0 structures by 0.00 A. Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HB ILE 100 OK 100 100 100 100 2.0-3.9 3465/2.1=95, 2.1/3463=77, ~1609=71, 3472/3.2=66...(21) Violated in 0 structures by 0.00 A. Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.43 A increased from 3.23 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG2 ILE 100 OK 100 100 100 100 1.9-3.3 2.1/1609=78, 1743=48, 3464/2.1=40, 3472/3.0=39...(22) Violated in 0 structures by 0.00 A. Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 1 out of 1 assignment used, quality = 0.99: HG13 ILE 100 + HG12 ILE 100 OK 99 99 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: QG2 ILE 100 + HG12 ILE 100 OK 99 100 100 99 2.6-2.8 3.2=71, 1617/3482=28, 1674/237=28, 2720/1.8=26...(22) QD1 ILE 100 + HG12 ILE 100 OK 78 78 100 100 2.1-2.1 2.1=100 HB3 LEU 96 - HG12 ILE 100 far 0 87 0 - 3.8-4.3 QD2 LEU 118 - HG12 ILE 100 far 0 95 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HG12 ILE 100 OK 100 100 100 100 3.7-4.6 1609/3.2=89, 3463/2.9=68, 2.1/3469=67, 3951/3953=65...(26) Violated in 1 structures by 0.00 A. Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG12 ILE 100 OK 100 100 100 100 2.4-4.3 3472/2.1=90, 3465/3.2=89, 2.1/3468=84, 3464/2.9=74...(24) 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 1 assignment used, quality = 1.00: QD1 LEU 96 + HG13 ILE 100 OK 100 100 100 100 4.4-5.4 1609/3.2=99, 3468/1.8=96, 3463/2.9=87, 2.1/3471=79...(23) Violated in 0 structures by 0.00 A. Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.50 A increased from 5.34 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + HG13 ILE 100 OK 100 100 100 100 3.7-5.6 3472/2.1=97, 3465/3.2=96, 3469/1.8=92, 3464/2.9=85...(19) Violated in 3 structures by 0.01 A. Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 4.26 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QD1 ILE 100 OK 100 100 100 100 2.8-4.1 3465/3.0=75, 240/3485=57, 3469/2.1=56, 3464/3.2=54...(25) 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 2 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 LEU 122 - HG13 ILE 100 far 0 96 0 - 3.9-7.1 Violated in 0 structures by 0.00 A. Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 1 out of 7 assignments used, quality = 0.96: QB GLU 99 + HG13 ILE 100 OK 96 97 100 99 2.8-3.6 2.1/3475=56, 3453/233=51, ~2230=39, ~3477=39...(14) HB3 PRO 97 - HG13 ILE 100 far 0 81 0 - 4.8-5.1 HG3 GLN 101 - HG13 ILE 100 far 0 100 0 - 5.6-7.2 HB2 GLN 101 - HG13 ILE 100 far 0 100 0 - 5.9-7.5 HB2 GLU 125 - HG13 ILE 100 far 0 100 0 - 6.6-12.8 QG PRO 126 - HG13 ILE 100 far 0 96 0 - 8.1-14.4 HB3 PRO 58 - HG13 ILE 100 far 0 85 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 1 out of 3 assignments used, quality = 0.89: QG GLU 99 + HG13 ILE 100 OK 89 89 100 100 1.9-2.8 2.1/3474=87, 3477/1.8=76, 1613/3.2=60, 4.3/233=60...(10) HB2 PRO 126 - HG13 ILE 100 far 0 98 0 - 7.6-17.3 QG GLU 125 - HG13 ILE 100 far 0 89 0 - 7.7-12.4 Violated in 0 structures by 0.00 A. Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 0 out of 7 assignments used, quality = 0.00: QB GLU 99 + HG12 ILE 100 far 0 89 0 - 4.1-5.1 HB3 PRO 97 + HG12 ILE 100 far 0 63 0 - 4.5-4.6 HG3 GLN 101 + HG12 ILE 100 far 0 97 0 - 5.3-6.6 HB2 GLN 101 + HG12 ILE 100 far 0 99 0 - 5.9-7.7 HB3 PRO 58 + HG12 ILE 100 far 0 96 0 - 7.0-7.7 HB2 GLU 125 + HG12 ILE 100 far 0 100 0 - 7.9-13.9 QG PRO 126 + HG12 ILE 100 far 0 100 0 - 8.5-15.5 Violated in 20 structures by 0.34 A. Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.60 A increased from 4.09 A): 1 out of 3 assignments used, quality = 0.89: QG GLU 99 + HG12 ILE 100 OK 89 89 100 100 3.0-4.4 3475/1.8=81, 4.3/237=67, ~3474=65, 1613/3.2=63...(11) HB2 PRO 126 - HG12 ILE 100 far 0 98 0 - 8.1-18.0 QG GLU 125 - HG12 ILE 100 far 0 89 0 - 8.8-13.4 Violated in 0 structures by 0.00 A. Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 1 out of 3 assignments used, quality = 1.00: HD3 PRO 97 + HG13 ILE 100 OK 100 100 100 100 3.5-3.7 2728/2.1=91, 1614/3.2=79, 3378/2.9=79, 240/233=75...(22) QD ARG 124 - HG13 ILE 100 far 0 97 0 - 5.8-12.0 QD ARG 103 - HG13 ILE 100 far 0 96 0 - 6.6-7.5 Violated in 0 structures by 0.00 A. Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 0 out of 1 assignment used, quality = 0.00: HA VAL 104 + HG13 ILE 100 far 0 97 0 - 8.3-8.9 Violated in 20 structures by 4.17 A. Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 1 out of 8 assignments used, quality = 0.98: HD2 PRO 97 + HG12 ILE 100 OK 98 98 100 100 3.2-3.4 3375=98, 2.3/3386=83, 3483/2.9=64, ~2728=61...(24) HA GLU 54 - HG12 ILE 100 far 0 78 0 - 6.4-7.4 HD3 PRO 98 - HG12 ILE 100 far 0 68 0 - 7.1-7.3 HA VAL 104 - HG12 ILE 100 far 0 96 0 - 8.6-9.2 QA GLY 128 - HG12 ILE 100 far 0 60 0 - 8.9-18.4 HD2 PRO 126 - HG12 ILE 100 far 0 95 0 - 9.2-15.2 HD3 PRO 58 - HG12 ILE 100 far 0 99 0 - 9.4-10.2 HA2 GLY 94 - HG12 ILE 100 far 0 81 0 - 9.8-10.2 Violated in 0 structures by 0.00 A. Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 1 out of 1 assignment used, quality = 0.92: HA ILE 100 + HG12 ILE 100 OK 92 93 100 99 3.8-3.9 3.9=99 Violated in 0 structures by 0.00 A. Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 1 out of 6 assignments used, quality = 0.98: HD2 PRO 97 + HB ILE 100 OK 98 98 100 100 3.9-4.2 1.8/3378=87, 3375/2.9=68, ~1614=64, 1751/3464=57...(21) HA VAL 104 - HB ILE 100 far 0 96 0 - 6.9-7.4 HD3 PRO 98 - HB ILE 100 far 0 68 0 - 6.9-7.3 HA GLU 54 - HB ILE 100 far 0 78 0 - 8.2-9.2 HA2 GLY 94 - HB ILE 100 far 0 81 0 - 8.2-8.7 QA GLY 128 - HB ILE 100 far 0 60 0 - 8.7-19.1 Violated in 0 structures by 0.00 A. Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 1 out of 2 assignments used, quality = 0.83: HA ARG 123 + QD1 ILE 100 OK 83 89 100 94 2.3-3.9 4.2/2729=60, 2.5/4039=40, 4021=40, 3.9/3554=26...(8) HA LEU 122 - QD1 ILE 100 far 5 100 5 - 4.0-5.8 Violated in 0 structures by 0.00 A. Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 1 out of 1 assignment used, quality = 1.00: QE TYR 52 + QD1 ILE 100 OK 100 100 100 100 1.9-3.2 237=72, 234/2.1=65, 2.2/3486=51, 240/3472=47...(9) Violated in 0 structures by 0.00 A. Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.80 A increased from 4.27 A): 1 out of 1 assignment used, quality = 0.98: QD TYR 52 + QD1 ILE 100 OK 98 98 100 100 3.7-4.8 2.2/3485=90, 241/2728=68, 252/3472=68, ~234=59...(8) Violated in 0 structures by 0.00 A. Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 0 out of 4 assignments used, quality = 0.00: HE22 GLN 107 + QD1 ILE 100 far 0 78 0 - 6.5-7.3 H LEU 96 + QD1 ILE 100 far 0 95 0 - 7.1-7.6 QD PHE 92 + QD1 ILE 100 far 0 100 0 - 7.1-7.7 HE22 GLN 59 + QD1 ILE 100 far 0 99 0 - 8.8-9.7 Violated in 20 structures by 1.02 A. Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + QD1 ILE 100 OK 100 100 100 100 3.5-3.7 237/2.1=87, 233/2.1=80, 235/3.2=73, 3.0/2732=67...(24) H ARG 103 - QD1 ILE 100 far 0 98 0 - 5.3-5.8 Violated in 0 structures by 0.00 A. Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 5.03 A increased from 4.47 A): 1 out of 4 assignments used, quality = 0.99: H GLN 101 + QD1 ILE 100 OK 99 99 100 100 4.7-4.8 1136/3.2=90, 5.3=85, 454/3488=84, 3.6/2732=83...(19) H GLY 127 - QD1 ILE 100 far 0 100 0 - 6.5-13.9 H GLN 59 - QD1 ILE 100 far 0 100 0 - 8.1-9.0 H ALA 116 - QD1 ILE 100 far 0 89 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 96 96 100 100 1.9-2.0 233=96, 237/1.8=87, 235/2.9=73, 3488/2.1=66...(21) H ARG 103 - HG13 ILE 100 far 0 89 0 - 5.5-5.8 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 2 assignments used, quality = 1.00: H GLN 101 + HG13 ILE 100 OK 100 100 100 100 3.9-4.0 1136/2.9=92, 454/233=87, 5.2=80, 3.6/424=76...(19) H GLY 127 - HG13 ILE 100 far 0 99 0 - 7.1-17.6 Violated in 0 structures by 0.00 A. Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 1 out of 2 assignments used, quality = 0.96: H ILE 100 + HG12 ILE 100 OK 96 96 100 100 2.8-3.2 237=95, 233/1.8=77, 235/2.9=70, 3488/2.1=62...(23) H ARG 103 - HG12 ILE 100 far 0 89 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 1 out of 2 assignments used, quality = 0.93: H GLN 101 + HG12 ILE 100 OK 93 93 100 100 3.9-4.3 231/237=86, 1136/2.9=78, 1677/3.2=69, 3.6/3482=64...(18) H GLY 127 - HG12 ILE 100 far 0 81 0 - 8.8-18.7 Violated in 0 structures by 0.00 A. Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 1 out of 3 assignments used, quality = 0.99: H GLN 101 + HB ILE 100 OK 99 99 100 100 2.3-2.4 1136=99, 231/235=76, 1677/2.1=67, 3493/2.9=47...(20) H GLY 127 - HB ILE 100 far 0 93 0 - 9.2-19.9 H ALA 116 - HB ILE 100 far 0 100 0 - 9.6-10.3 Violated in 0 structures by 0.00 A. Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 1 out of 2 assignments used, quality = 1.00: H ILE 100 + HB ILE 100 OK 100 100 100 100 2.6-2.8 235=100, 237/2.9=66, 454/1136=63, 1674/2.1=61...(24) H ARG 103 - HB ILE 100 far 0 98 0 - 5.0-5.2 Violated in 0 structures by 0.00 A. Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 2 out of 2 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 100 100 2.9-2.9 3.0=100 H ARG 103 + HA ILE 100 OK 96 98 100 98 3.0-3.3 238=47, 4.0/3455=41, 3994/4005=35, 486/737=33...(13) Violated in 0 structures by 0.00 A. Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 1 out of 2 assignments used, quality = 0.81: H ALA 102 + HA ILE 100 OK 81 81 100 100 4.1-4.6 457/3.6=67, 6.3/3455=43, 230/238=41, 6.9=41...(18) H GLY 106 - HA ILE 100 far 0 99 0 - 7.3-7.8 Violated in 0 structures by 0.00 A. Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 1 out of 2 assignments used, quality = 0.99: H GLN 101 + HA ILE 100 OK 99 99 100 100 3.6-3.6 3.6=100 H GLY 127 - HA ILE 100 far 0 93 0 - 6.8-18.3 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 1 assignment used, quality = 1.00: QD1 LEU 96 + HA GLN 101 OK 100 100 100 100 2.6-3.2 3331=100, 3591/3501=60, 3.2/3509=53, 1140/2.9=47...(33) Violated in 0 structures by 0.00 A. Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 1 out of 5 assignments used, quality = 0.93: QQG VAL 104 + HA GLN 101 OK 93 95 100 98 1.9-2.1 3591/3331=44, 2.9/3526=40, 3597=36, 3596/656=34...(15) QG2 ILE 100 - HA GLN 101 far 5 92 5 - 3.6-3.9 QD1 LEU 122 - HA GLN 101 far 0 90 0 - 5.2-5.8 QD2 LEU 122 - HA GLN 101 far 0 89 0 - 5.8-6.4 QD1 ILE 100 - HA GLN 101 far 0 100 0 - 6.0-6.1 Violated in 0 structures by 0.00 A. Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 1 out of 1 assignment used, quality = 0.97: QD2 LEU 96 + HA GLN 101 OK 97 97 100 100 4.4-5.0 2.1/3331=99, 1752=93, 3.2/3509=86, 1141/2.9=71...(28) 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 2 assignments used, quality = 0.93: QD1 LEU 96 + HG2 GLN 101 OK 93 93 100 100 2.7-3.0 3324=81, 4092/1.8=64, 3.2/4096=60, 3331/656=53...(36) QD1 LEU 96 - QG GLN 105 far 0 61 0 - 5.9-7.0 Violated in 0 structures by 0.00 A. Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.71 A increased from 3.30 A): 2 out of 10 assignments used, quality = 0.96: QQG VAL 104 + HG2 GLN 101 OK 91 94 98 99 3.3-3.7 3596=74, 3501/656=53, 3591/3324=45, 1211/5.1=28...(11) QQG VAL 104 + QG GLN 105 OK 58 62 95 98 2.5-4.0 3600/2.1=56, 3601/3.3=46, 1219/1215=46, 5.4=33...(11) QG2 ILE 100 - HG2 GLN 101 far 0 92 0 - 4.1-4.8 QG2 ILE 100 - QG GLN 105 far 0 60 0 - 6.2-7.8 QD1 ILE 100 - HG2 GLN 101 far 0 100 0 - 6.2-6.7 QD1 LEU 122 - QG GLN 105 far 0 58 0 - 6.4-8.1 QD1 LEU 122 - HG2 GLN 101 far 0 90 0 - 6.6-7.2 QD2 LEU 122 - HG2 GLN 101 far 0 89 0 - 6.9-7.5 QD2 LEU 122 - QG GLN 105 far 0 57 0 - 7.2-9.1 QD1 ILE 100 - QG GLN 105 far 0 70 0 - 8.1-9.7 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 2 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 100 100 100 100 4.0-4.3 2.1/3503=98, 3.2/4096=90, ~3323=74, ~4092=73...(35) QD2 LEU 96 - QG GLN 105 far 0 70 0 - 7.5-8.8 Violated in 0 structures by 0.00 A. Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 5.18 A increased from 4.61 A): 1 out of 2 assignments used, quality = 1.00: QD1 LEU 96 + HB2 GLN 101 OK 100 100 100 100 4.4-5.0 3331/3.0=91, 3324/2.9=86, 3513/1.8=85, 3323/2.9=82...(32) QD1 LEU 96 - HB2 GLU 125 far 0 84 0 - 9.6-14.0 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 2 assignments used, quality = 0.52: QD2 LEU 96 + HB2 GLN 101 OK 52 90 58 100 5.5-6.5 2.1/3506=85, ~3331=69, ~3513=69, ~4065=68...(33) QD2 LEU 96 - HB2 GLU 125 far 0 71 0 - 8.6-14.1 Violated in 13 structures by 0.27 A. Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 1 out of 6 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 100 100 2.5-3.0 3.0=100 HB VAL 104 - HA GLN 101 far 0 92 0 - 4.0-4.5 HB2 LEU 93 - HA GLN 101 far 0 83 0 - 4.5-6.9 HG LEU 122 - HA GLN 101 far 0 90 0 - 8.1-8.6 HG LEU 118 - HA GLN 101 far 0 90 0 - 8.3-8.7 QB ARG 123 - HA GLN 101 far 0 76 0 - 9.0-10.8 Violated in 0 structures by 0.00 A. Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 1 out of 2 assignments used, quality = 0.99: HB2 LEU 96 + HA GLN 101 OK 99 99 100 100 3.5-3.8 3.2/3331=61, 3339=54, 1.8/3335=43, 3337/434=42...(25) QG ARG 108 - HA GLN 101 far 0 97 0 - 8.3-9.2 Violated in 0 structures by 0.00 A. Peak 3510 from c13no.peaks (1.95, 1.95, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLN 101 + HB3 GLN 101 OK 100 100 - 100 HB3 GLU 125 + HB3 GLU 125 OK 61 61 - 100 Peak 3511 from c13no.peaks (2.37, 1.95, 29.70 ppm; 2.96 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 100 100 2.6-2.9 2.9=100 QG GLN 105 - HB3 GLN 101 far 0 60 0 - 3.6-6.2 HB2 PRO 98 - HB3 GLN 101 far 0 63 0 - 5.0-7.0 Violated in 1 structures by 0.00 A. Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 4.47 A increased from 3.58 A): 2 out of 13 assignments used, quality = 0.86: QQG VAL 104 + HB3 GLN 101 OK 71 71 100 100 3.6-4.4 3501/3.0=75, 1211/1214=56, 3596/2.9=52, 3517/1.8=38...(11) HB3 LEU 96 + HB3 GLN 101 OK 51 76 68 100 3.3-4.8 3599/2.9=76, 4093/2.9=71, 3.2/3513=53, ~4096=52...(28) QD2 LEU 122 - HB3 GLU 125 poor 8 36 23 - 2.8-7.8 QD1 ILE 100 - HB3 GLU 125 far 0 58 0 - 4.9-8.9 QD1 LEU 122 - HB3 GLU 125 far 0 38 0 - 4.9-9.4 QG2 ILE 100 - HB3 GLN 101 far 0 100 0 - 5.3-5.9 QG2 ILE 100 - HB3 GLU 125 far 0 72 0 - 5.9-10.6 QD1 ILE 100 - HB3 GLN 101 far 0 89 0 - 6.5-7.6 QD2 LEU 122 - HB3 GLN 101 far 0 60 0 - 6.8-8.0 QD1 LEU 122 - HB3 GLN 101 far 0 63 0 - 7.1-7.8 QQG VAL 104 - HB3 GLU 125 far 0 44 0 - 7.2-12.5 QD2 LEU 118 - HB3 GLU 125 far 0 57 0 - 9.8-14.5 QD2 LEU 118 - HB3 GLN 101 far 0 87 0 - 9.9-10.7 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 2 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 101 OK 99 99 100 100 4.4-5.0 3331/3.0=87, 3503/2.9=83, 3323/2.9=77, 4062/1.8=76...(32) QD1 LEU 96 - HB3 GLU 125 far 0 70 0 - 9.1-13.4 Violated in 1 structures by 0.00 A. Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + HB3 GLN 101 far 13 85 15 - 5.4-6.5 QD2 LEU 96 + HB3 GLU 125 far 0 55 0 - 8.4-13.1 Violated in 17 structures by 0.54 A. Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 1 out of 1 assignment used, quality = 0.99: HA GLN 101 + HB3 GLN 101 OK 99 99 100 100 2.5-3.0 3.0=100 Violated in 0 structures by 0.00 A. Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 4.49 A increased from 3.78 A): 2 out of 12 assignments used, quality = 0.92: HB3 LEU 96 + HB2 GLN 101 OK 72 76 95 100 3.3-4.8 3599/2.9=76, 4093/2.9=72, ~4096=52, 3.2/3506=50...(29) QQG VAL 104 + HB2 GLN 101 OK 71 71 100 100 3.7-4.3 3501/3.0=75, 1211/1213=61, 3596/2.9=52, 3512/1.8=46...(13) QD2 LEU 122 - HB2 GLU 125 far 8 44 18 - 3.3-8.7 QD1 ILE 100 - HB2 GLU 125 far 0 69 0 - 4.8-9.9 QD1 LEU 122 - HB2 GLU 125 far 0 46 0 - 5.0-10.4 QG2 ILE 100 - HB2 GLN 101 far 0 100 0 - 5.1-5.9 QG2 ILE 100 - HB2 GLU 125 far 0 84 0 - 6.3-11.2 QD1 ILE 100 - HB2 GLN 101 far 0 89 0 - 6.5-7.6 QD2 LEU 122 - HB2 GLN 101 far 0 60 0 - 6.8-7.9 QD1 LEU 122 - HB2 GLN 101 far 0 63 0 - 6.9-7.7 QQG VAL 104 - HB2 GLU 125 far 0 53 0 - 8.0-13.1 QD2 LEU 118 - HB2 GLU 125 far 0 67 0 - 9.6-15.4 Violated in 0 structures by 0.00 A. Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 0 out of 2 assignments used, quality = 0.00: HA PRO 97 + HG2 GLN 101 far 2 100 3 - 4.5-5.7 HA PRO 97 + QG GLN 105 far 0 71 0 - 9.3-10.8 Violated in 20 structures by 0.92 A. Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.50 A increased from 5.39 A): 1 out of 3 assignments used, quality = 0.97: H LEU 96 + HA GLN 101 OK 97 97 100 100 5.5-5.7 462=96, 3.8/3509=83, 1188/3331=81, 1184/3.9=73...(9) HE22 GLN 107 - HA GLN 101 far 0 73 0 - 7.1-8.2 QD PHE 92 - HA GLN 101 far 0 99 0 - 7.2-7.9 Violated in 20 structures by 0.12 A. Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HA GLN 101 OK 100 100 100 100 4.1-4.3 244=90, 230/3.6=75, 486/738=60, 242/4.8=56...(16) H ILE 100 - HA GLN 101 far 0 99 0 - 5.2-5.2 Violated in 0 structures by 0.00 A. Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 100 100 100 100 2.1-4.1 475=100, 1194/656=87, 3.4/4089=83, 1.7/477=80...(20) H ALA 95 - HA GLN 101 far 0 97 0 - 7.3-7.7 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 1 assignment used, quality = 0.99: H GLN 101 + HA GLN 101 OK 99 99 100 100 2.7-2.7 2.9=100 Violated in 0 structures by 0.00 A. Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 100 100 3.5-3.6 3.6=100 H GLY 106 - HA GLN 101 far 0 96 0 - 6.6-7.1 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 1 assignment used, quality = 0.90: H VAL 104 + HA GLN 101 OK 90 90 100 100 3.6-3.9 738=82, 2.9/3501=77, 486/3522=49, 494/516=47...(12) Violated in 0 structures by 0.00 A. Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 5.45 A increased from 4.59 A): 2 out of 4 assignments used, quality = 0.99: H ARG 103 + HB3 GLN 101 OK 99 99 100 100 4.7-5.3 458/1214=91, 244/3.0=84, 242/5.8=62, 3532/1.8=52...(9) H ILE 100 + HB3 GLN 101 OK 30 100 30 100 4.3-6.0 231/3531=95, 4102/2.9=69, 6.9=48, 235/7.1=44...(12) H ARG 103 - HB3 GLU 125 far 0 70 0 - 7.4-14.3 H ILE 100 - HB3 GLU 125 far 0 72 0 - 7.4-13.6 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 3 assignments used, quality = 1.00: H ALA 102 + HB3 GLN 101 OK 100 100 100 100 2.5-3.4 1214=97, 1213/1.8=96, 457/3531=58, 4104/2.9=48...(12) H GLY 106 - HB3 GLN 101 far 0 83 0 - 7.4-8.8 H ALA 102 - HB3 GLU 125 far 0 71 0 - 9.4-15.8 Violated in 0 structures by 0.00 A. Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 1 out of 3 assignments used, quality = 0.93: H GLN 101 + HB3 GLN 101 OK 93 93 100 100 2.2-3.6 4.1=78, 3535/1.8=76, 4109/2.9=54, 4105/2.9=50...(19) H GLY 127 - HB3 GLU 125 far 0 51 0 - 4.2-8.2 H GLN 101 - HB3 GLU 125 far 0 63 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 5.09 A increased from 4.07 A): 2 out of 4 assignments used, quality = 1.00: H ARG 103 + HB2 GLN 101 OK 99 99 100 100 4.7-5.3 458/1213=91, 3522/3.0=77, 3529/1.8=56, 242/5.8=54...(10) H ILE 100 + HB2 GLN 101 OK 70 100 70 100 4.3-5.9 231/3535=91, 4102/2.9=61, 6.9=39, 3488/6.8=37...(14) H ILE 100 - HB2 GLU 125 far 0 84 0 - 7.5-14.2 H ARG 103 - HB2 GLU 125 far 0 82 0 - 7.8-15.8 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 3 assignments used, quality = 0.96: H ALA 102 + HB2 GLN 101 OK 96 96 100 100 2.4-3.2 1213=96, 1214/1.8=86, 467/4.1=52, 4104/2.9=37...(12) H GLY 106 - HB2 GLN 101 far 0 65 0 - 7.6-8.9 H ALA 102 - HB2 GLU 125 far 0 77 0 - 9.8-17.2 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 5 assignments used, quality = 0.00: H GLY 128 + HB2 GLU 125 far 2 83 3 - 3.8-9.6 H VAL 104 + HB2 GLN 101 far 0 81 0 - 5.4-5.9 H GLY 121 + HB2 GLU 125 far 0 62 0 - 7.6-13.5 H VAL 104 + HB2 GLU 125 far 0 62 0 - 8.5-15.9 H GLY 128 + HB2 GLN 101 far 0 100 0 - 9.3-23.7 Violated in 19 structures by 1.25 A. Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 1 out of 3 assignments used, quality = 0.78: H GLN 101 + HB2 GLN 101 OK 78 78 100 100 2.2-3.6 4.1=67, 3531/1.8=65, 457/1213=44, 4109/2.9=40...(18) H GLY 127 - HB2 GLU 125 far 6 44 13 - 2.6-7.8 H GLN 101 - HB2 GLU 125 far 0 59 0 - 9.5-15.8 Violated in 3 structures by 0.00 A. Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 1 out of 4 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 100 100 2.8-2.9 3.0=100 H ILE 100 - HA ARG 103 far 0 100 0 - 7.0-7.4 QE PHE 47 - HA LEU 86 far 0 63 0 - 7.6-7.9 HZ2 TRP 72 - HA LEU 86 far 0 67 0 - 8.5-9.2 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 2 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 100 100 3.5-3.6 3.6=100 H ARG 124 - HA ARG 103 far 0 63 0 - 8.9-11.9 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 7 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.7-3.0 3.0=100 HA LEU 118 - HB3 ARG 103 far 0 97 0 - 6.5-8.4 HA PRO 98 - HB3 ARG 103 far 0 81 0 - 7.7-9.6 HA LEU 118 - HB2 ARG 124 far 0 42 0 - 8.6-12.7 HA GLU 67 - QB ARG 46 far 0 29 0 - 9.2-11.2 HA2 GLY 39 - QB ARG 46 far 0 30 0 - 9.4-10.5 HA3 GLY 57 - HB2 ARG 124 far 0 25 0 - 9.5-14.0 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 6 assignments used, quality = 0.96: QD2 LEU 122 + HB2 ARG 103 OK 76 83 100 92 2.3-3.3 4008/3.3=33, 3556/1.8=29, 4012/3.0=28, 3554/3.0=25...(15) QD1 LEU 122 + HB2 ARG 103 OK 67 85 83 95 2.2-3.8 4007/3.3=33, 3556/1.8=29, 3994/3568=24, ~4008=21...(19) QG2 ILE 100 + HB2 ARG 103 OK 53 96 80 70 3.2-4.6 1676/3569=27, 3.2/3455=23, ~3548=15, ~3549=14...(8) QQG VAL 104 - HB2 ARG 103 far 7 90 8 - 3.3-5.1 QD1 ILE 100 - HB2 ARG 103 far 0 99 0 - 4.0-5.3 QD2 LEU 118 - HB2 ARG 103 far 0 65 0 - 7.4-8.6 Violated in 0 structures by 0.00 A. Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 1 out of 5 assignments used, quality = 1.00: HA ARG 103 + HG3 ARG 103 OK 100 100 100 100 2.3-3.4 3.8=77, 3552/2.5=52, 3545/1.8=40, 3.0/3562=40...(14) HA LEU 118 - HG3 ARG 103 far 0 97 0 - 6.3-9.8 HA LEU 118 - HG3 ARG 123 far 0 94 0 - 6.7-9.7 HA3 GLY 57 - HG3 ARG 123 far 0 64 0 - 6.8-8.7 HA PRO 98 - HG3 ARG 103 far 0 81 0 - 8.2-10.2 Violated in 0 structures by 0.00 A. Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 2 out of 7 assignments used, quality = 0.92: HA ARG 103 + HG2 ARG 103 OK 80 100 80 100 3.6-3.9 3.8=79, 3544/1.8=73, 3.0/448=70, 3552/2.5=53...(14) HA LEU 86 + HG LEU 86 OK 62 62 100 100 2.7-3.2 3.6=87, 827/2.1=78, ~3055=30, ~3077=27...(9) HA3 GLY 57 - HG2 ARG 123 far 0 62 0 - 6.4-8.5 HA LEU 118 - HG2 ARG 103 far 0 97 0 - 6.4-8.5 HA LEU 118 - HG2 ARG 123 far 0 92 0 - 6.8-8.5 HA PRO 98 - HG2 ARG 103 far 0 81 0 - 8.8-10.1 HA ARG 103 - HG2 ARG 123 far 0 97 0 - 9.7-13.1 Violated in 0 structures by 0.00 A. Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.56 A increased from 3.16 A): 2 out of 8 assignments used, quality = 0.84: QD1 LEU 122 + QD ARG 103 OK 64 65 100 98 2.7-3.5 2.1/4008=61, 4007=47, ~4012=22, 3556/3.3=20...(20) QD2 LEU 122 + QD ARG 103 OK 55 63 90 97 2.5-3.9 2.1/4007=58, 4008=50, 3554/2.5=33, 4012/2.5=27...(16) QQG VAL 104 - QD ARG 103 far 0 73 0 - 4.5-5.4 QG2 ILE 100 - QD ARG 103 far 0 100 0 - 4.9-5.4 QD1 ILE 100 - QD ARG 103 far 0 90 0 - 5.2-6.1 QD2 LEU 118 - QD ARG 103 far 0 85 0 - 5.7-7.3 HB3 LEU 96 - QD ARG 103 far 0 73 0 - 9.0-9.4 QG1 VAL 88 - QD ARG 46 far 0 92 0 - 9.3-12.7 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 7 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 - 4.1-8.9 QD ARG 124 - HG2 ARG 103 far 0 57 0 - 6.1-11.3 HD3 PRO 97 - HG2 ARG 123 far 0 86 0 - 6.3-9.9 QD ARG 103 - HG2 ARG 123 far 0 94 0 - 7.6-10.0 HD3 PRO 97 - HG2 ARG 103 far 0 92 0 - 8.4-8.9 HA LEU 73 - HG LEU 86 far 0 53 0 - 8.6-10.7 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 7 assignments used, quality = 0.93: HA ILE 100 + HG2 ARG 103 OK 93 97 100 96 3.3-3.9 3549/1.8=57, 3455/3.0=54, 421=39, 737/5.6=21...(11) QA GLY 121 - HG2 ARG 123 far 3 67 5 - 4.0-6.5 HA ILE 100 - HG2 ARG 123 far 0 92 0 - 5.8-9.2 QA GLY 121 - HG2 ARG 103 far 0 73 0 - 7.0-8.4 HB3 SER 79 - HG LEU 86 far 0 65 0 - 7.6-10.4 HA GLN 105 - HG2 ARG 103 far 0 65 0 - 8.7-9.7 HB3 SER 111 - HG LEU 86 far 0 63 0 - 9.4-12.3 Violated in 4 structures by 0.01 A. Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.46 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.99: HA ILE 100 + HG3 ARG 103 OK 99 100 100 99 3.9-4.3 3548/1.8=89, 3455/3.0=72, 737/5.6=35, 3461/2.5=29...(10) HA ILE 100 - HG3 ARG 123 far 0 98 0 - 6.0-9.0 Violated in 0 structures by 0.00 A. Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 7 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 100 100 2.2-2.5 2.5=100 QD ARG 124 - HG3 ARG 123 far 0 54 0 - 3.9-8.7 HD3 PRO 97 - HG3 ARG 123 far 0 88 0 - 6.4-10.2 QD ARG 124 - HG3 ARG 103 far 0 57 0 - 7.0-12.8 QD ARG 103 - HG3 ARG 123 far 0 96 0 - 7.9-10.3 HD3 PRO 97 - HG3 ARG 103 far 0 92 0 - 8.7-9.3 HD2 ARG 108 - HG3 ARG 103 far 0 83 0 - 9.0-12.2 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): 1 out of 3 assignments used, quality = 0.53: HA ARG 46 + QD ARG 46 OK 53 61 90 97 2.5-4.3 4.2=74, 3.0/661=57, ~664=39, ~1961=32...(6) HA ILE 100 - QD ARG 103 far 0 100 0 - 4.7-5.2 HA GLN 71 - QD ARG 46 far 0 55 0 - 7.9-11.9 Violated in 3 structures by 0.05 A. Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.99: HA ARG 103 + QD ARG 103 OK 99 99 100 100 2.0-2.6 445=85, 3544/2.5=67, 3.0/3560=45, 3545/2.5=37...(14) HA LEU 118 - QD ARG 103 far 0 87 0 - 6.1-7.6 HA GLU 99 - QD ARG 103 far 0 76 0 - 6.3-7.1 HA PRO 98 - QD ARG 103 far 0 95 0 - 9.3-9.9 Violated in 0 structures by 0.00 A. Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.69 A increased from 3.28 A): 2 out of 14 assignments used, quality = 0.76: QD2 LEU 122 + HG3 ARG 103 OK 57 63 95 96 3.2-4.0 4008/2.5=37, ~4007=34, 4012/1.8=33, 3543/3.0=24...(15) QD1 ILE 100 + HG3 ARG 123 OK 44 86 60 84 2.2-5.2 2729/2.5=54, 3484/3.9=31, 4039/2.5=27, 631/1.8=24...(6) QG2 ILE 100 - HG3 ARG 103 far 15 100 15 - 3.8-5.4 QD1 LEU 122 - HG3 ARG 103 poor 15 65 23 - 2.0-4.3 QD2 LEU 122 - HG3 ARG 123 far 7 59 13 - 3.5-5.3 QQG VAL 104 - HG3 ARG 103 far 2 73 3 - 4.0-5.8 QG2 ILE 100 - HG3 ARG 123 far 0 98 0 - 4.0-6.7 QD1 ILE 100 - HG3 ARG 103 far 0 90 0 - 4.9-5.9 QD1 LEU 122 - HG3 ARG 123 far 0 61 0 - 5.4-6.8 QD2 LEU 118 - HG3 ARG 103 far 0 85 0 - 5.6-9.4 QQG VAL 104 - HG3 ARG 123 far 0 69 0 - 6.8-9.8 HB3 LEU 96 - HG3 ARG 123 far 0 69 0 - 7.9-11.9 HB3 LEU 96 - HG3 ARG 103 far 0 73 0 - 8.2-9.1 QD2 LEU 118 - HG3 ARG 123 far 0 81 0 - 8.5-10.4 Violated in 1 structures by 0.01 A. Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 4 out of 14 assignments used, quality = 0.99: QD2 LEU 122 + HG2 ARG 103 OK 87 95 100 93 1.9-2.6 4008/2.5=38, 4012=35, 4036/1.8=28, ~4007=22...(14) QD1 LEU 122 + HG2 ARG 103 OK 81 96 90 94 2.0-3.4 4007/2.5=37, 4005/3548=28, 2.1/4012=26, ~4008=23...(15) QD2 LEU 86 + HG LEU 86 OK 61 61 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HG2 ARG 123 OK 41 97 55 77 2.2-5.1 2729/2.5=41, 3484/3.9=22, 631=22, 4039/2.5=19...(6) QD2 LEU 122 - HG2 ARG 123 far 7 89 8 - 2.9-5.9 QG2 ILE 100 - HG2 ARG 123 far 0 78 0 - 3.7-6.6 QG2 ILE 100 - HG2 ARG 103 far 0 85 0 - 3.8-4.7 QD1 ILE 100 - HG2 ARG 103 far 0 100 0 - 4.3-5.0 QD1 LEU 122 - HG2 ARG 123 far 0 90 0 - 4.7-6.9 QQG VAL 104 - HG2 ARG 103 far 0 98 0 - 5.0-6.0 QQG VAL 104 - HG2 ARG 123 far 0 93 0 - 6.4-9.6 QG2 VAL 77 - HG LEU 86 far 0 64 0 - 7.6-10.2 QG1 VAL 88 - HG LEU 86 far 0 37 0 - 7.7-9.1 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 11 assignments used, quality = 0.99: QD1 LEU 122 + HB3 ARG 103 OK 92 96 100 97 1.9-2.8 4007/3.3=40, 3994/3566=29, 3543/1.8=25, ~4008=23...(19) QD2 LEU 122 + HB3 ARG 103 OK 90 95 100 96 2.4-3.4 4008/3.3=41, 4012/3.0=35, 3543/1.8=29, 4036/3.0=27...(15) QG2 ILE 100 + HB3 ARG 103 OK 22 85 35 75 3.2-4.0 ~3455=26, 1676/4.3=24, 3543/1.8=20, ~3548=17...(8) QQG VAL 104 - HB3 ARG 103 far 7 98 8 - 3.1-4.4 QD1 ILE 100 - HB3 ARG 103 far 0 100 0 - 4.0-5.3 QD1 ILE 100 - HB2 ARG 124 far 0 46 0 - 5.0-8.5 QD2 LEU 122 - HB2 ARG 124 far 0 40 0 - 5.0-7.5 QD1 LEU 122 - HB2 ARG 124 far 0 40 0 - 7.3-9.3 QG2 ILE 100 - HB2 ARG 124 far 0 33 0 - 7.6-10.1 QQG VAL 104 - HB2 ARG 124 far 0 43 0 - 9.7-12.4 QG1 VAL 88 - QB ARG 46 far 0 35 0 - 10.0-11.2 Violated in 0 structures by 0.00 A. Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 1 out of 4 assignments used, quality = 0.69: HB3 LEU 86 + HA LEU 86 OK 69 69 100 100 2.6-3.0 2.9=100 HB3 LEU 89 - HA LEU 86 far 0 68 0 - 4.5-5.1 HB3 LEU 65 - HA LEU 86 far 0 62 0 - 9.3-10.8 Violated in 0 structures by 0.00 A. Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 1 out of 3 assignments used, quality = 0.98: QB ALA 102 + HA ARG 103 OK 98 100 100 98 3.7-3.9 242/3.0=74, 5.1=45, ~230=28, ~458=27...(12) HB3 LEU 118 - HA ARG 103 far 0 85 0 - 6.7-7.5 Violated in 1 structures by 0.00 A. Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 1 out of 10 assignments used, quality = 0.69: QD2 LEU 86 + HA LEU 86 OK 69 69 100 100 1.9-2.2 827=99, 3077/3.0=41, 2.1/830=31, 1105/3.6=25...(10) QD1 LEU 122 - HA ARG 103 far 0 85 0 - 4.1-4.7 QQG VAL 104 - HA ARG 103 far 0 90 0 - 4.4-4.7 QD2 LEU 122 - HA ARG 103 far 0 83 0 - 4.5-5.3 QG2 ILE 100 - HA ARG 103 far 0 96 0 - 5.4-5.8 QD1 ILE 100 - HA ARG 103 far 0 99 0 - 6.5-7.1 QG1 VAL 88 - HA LEU 86 far 0 52 0 - 6.8-7.1 QD2 LEU 118 - HA ARG 103 far 0 65 0 - 7.8-8.4 QG2 VAL 77 - HA LEU 86 far 0 69 0 - 9.7-11.6 Violated in 0 structures by 0.00 A. Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.48 A increased from 4.22 A): 1 out of 5 assignments used, quality = 0.97: H ARG 103 + QD ARG 103 OK 97 97 100 100 4.1-4.5 3.0/3552=77, 3568/3.3=72, 3566/3.3=70, 5.1=69...(20) QE PHE 47 - QD ARG 46 far 0 97 0 - 6.7-9.6 H ILE 100 - QD ARG 103 far 0 100 0 - 6.9-7.5 H TRP 72 - QD ARG 46 far 0 75 0 - 7.3-10.4 H GLU 67 - QD ARG 46 far 0 75 0 - 7.9-12.7 Violated in 3 structures by 0.00 A. Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.72 A increased from 4.44 A): 1 out of 6 assignments used, quality = 0.97: H VAL 104 + QD ARG 103 OK 97 97 100 100 4.0-4.7 729=91, 3569/3.3=74, 3.6/3552=73, 486/3560=65...(11) H ARG 124 - QD ARG 103 far 0 71 0 - 6.2-8.7 H GLU 41 - QD ARG 46 far 0 88 0 - 7.3-8.7 H GLY 121 - QD ARG 103 far 0 97 0 - 7.6-8.7 H ARG 70 - QD ARG 46 far 0 87 0 - 8.5-12.0 H LEU 73 - QD ARG 46 far 0 87 0 - 8.7-11.3 Violated in 0 structures by 0.00 A. Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 4.32 A increased from 3.84 A): 1 out of 4 assignments used, quality = 0.85: H ARG 103 + HG3 ARG 103 OK 85 85 100 100 2.9-4.2 3.0/3544=78, 4.8=72, 3564/1.8=67, 1963/2.5=63...(20) H ILE 100 - HG3 ARG 103 far 0 93 0 - 5.8-7.0 H ILE 100 - HG3 ARG 123 far 0 89 0 - 6.5-10.3 H ARG 103 - HG3 ARG 123 far 0 81 0 - 9.1-12.2 Violated in 0 structures by 0.00 A. Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.34 A increased from 4.09 A): 1 out of 4 assignments used, quality = 0.93: H ARG 123 + HG3 ARG 123 OK 93 93 100 100 1.9-4.4 1301/1.8=90, 2.9/1232=72, 4.9=67, 612/2.5=55...(14) H ARG 123 - HG3 ARG 103 far 0 97 0 - 7.1-8.9 H LEU 118 - HG3 ARG 103 far 0 87 0 - 7.3-11.4 H LEU 118 - HG3 ARG 123 far 0 83 0 - 7.9-10.5 Violated in 4 structures by 0.00 A. Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 4.71 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.85: H ARG 103 + HG2 ARG 103 OK 85 85 100 100 3.8-4.6 4.8=93, 3562/1.8=88, 4.0/448=82, 1963/2.5=73...(20) H ILE 100 - HG2 ARG 103 far 0 93 0 - 5.5-6.7 H ILE 100 - HG2 ARG 123 far 0 87 0 - 6.7-10.2 HH2 TRP 72 - HG LEU 86 far 0 44 0 - 6.9-8.0 HZ2 TRP 72 - HG LEU 86 far 0 60 0 - 7.4-8.6 QE PHE 47 - HG LEU 86 far 0 63 0 - 8.5-9.2 H ARG 103 - HG2 ARG 123 far 0 78 0 - 8.7-12.3 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 5 assignments used, quality = 0.91: H ARG 123 + HG2 ARG 123 OK 91 91 100 100 2.1-3.6 1301=95, 3563/1.8=65, 2.9/4034=56, 1300/2.5=46...(15) H ARG 123 - HG2 ARG 103 far 0 97 0 - 6.1-7.2 H LEU 118 - HG2 ARG 123 far 0 80 0 - 8.0-9.5 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.0-10.2 H ALA 61 - HG2 ARG 123 far 0 62 0 - 9.8-11.4 Violated in 0 structures by 0.00 A. Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 1 out of 7 assignments used, quality = 1.00: H ARG 103 + HB3 ARG 103 OK 100 100 100 100 2.2-3.5 4.0=77, 3568/1.8=76, 239/3.0=70, 486/4.3=44...(22) H ILE 100 - HB3 ARG 103 far 0 100 0 - 4.7-6.8 QE PHE 47 - QB ARG 46 far 0 56 0 - 7.5-8.2 H TRP 72 - QB ARG 46 far 0 55 0 - 7.8-9.3 H ILE 100 - HB2 ARG 124 far 0 45 0 - 8.7-13.5 H GLU 67 - QB ARG 46 far 0 29 0 - 8.9-10.7 HZ2 TRP 72 - QB ARG 46 far 0 59 0 - 10.0-11.1 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 8 assignments used, quality = 0.97: H VAL 104 + HB3 ARG 103 OK 96 97 100 100 2.4-3.0 4.3=79, 3569/1.8=75, 486/3566=59, 3561/3.3=44...(13) H ARG 124 + HB2 ARG 124 OK 26 26 100 100 2.2-4.0 4.0=96, 1338/1.8=57, 1339/2.5=43, ~573=34...(10) H GLY 121 - HB2 ARG 124 far 0 41 0 - 5.8-10.2 H ARG 124 - HB3 ARG 103 far 0 71 0 - 7.1-9.8 H GLY 121 - HB3 ARG 103 far 0 97 0 - 7.9-9.2 H GLU 41 - QB ARG 46 far 0 53 0 - 8.0-8.9 H LEU 73 - QB ARG 46 far 0 52 0 - 8.9-10.4 H ARG 70 - QB ARG 46 far 0 52 0 - 9.2-10.7 Violated in 0 structures by 0.00 A. Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H ARG 103 + HB2 ARG 103 OK 100 100 100 100 2.1-2.9 4.0=70, 3566/1.8=70, 239/3.0=66, 486/3569=44...(23) H ILE 100 - HB2 ARG 103 far 0 100 0 - 4.5-5.7 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 3 assignments used, quality = 0.96: H VAL 104 + HB2 ARG 103 OK 96 97 100 100 2.6-3.9 4.3=80, 486/3568=61, 3567/1.8=60, 3561/3.3=45...(15) H ARG 124 - HB2 ARG 103 far 0 71 0 - 6.5-9.7 H GLY 121 - HB2 ARG 103 far 0 97 0 - 8.6-10.0 Violated in 0 structures by 0.00 A. Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 1 out of 3 assignments used, quality = 0.93: HA ARG 103 + HA VAL 104 OK 93 93 100 100 4.7-4.8 5.4=76, 3578/2.3=74, 3.0/3572=57, ~486=49...(15) HA LEU 118 - HA VAL 104 far 0 73 0 - 6.2-6.8 HA GLU 99 - HA VAL 104 far 0 89 0 - 9.6-10.0 Violated in 0 structures by 0.00 A. Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 1 out of 3 assignments used, quality = 1.00: HE22 GLN 107 + HA VAL 104 OK 100 100 100 100 1.8-3.0 488=100, 1.7/489=97, 2.3/3588=88, 3919/3941=64...(15) QD PHE 92 - HA VAL 104 far 0 87 0 - 8.2-9.0 HZ PHE 92 - HA VAL 104 far 0 99 0 - 8.8-9.7 Violated in 0 structures by 0.00 A. Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.48 A increased from 5.15 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + HA VAL 104 OK 97 97 100 100 5.2-5.3 486/3.0=99, 3583/2.3=90, 495/3.6=83, 5.8=82...(15) H ILE 100 - HA VAL 104 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + HA VAL 104 OK 100 100 100 100 1.9-2.4 489=100, 1.7/488=81, 2.3/3588=69, 1238/3.0=60...(14) H GLN 107 + HA VAL 104 OK 80 81 100 99 3.0-3.7 528=68, 1235/2.3=67, 4.4/3588=47, 509/3.6=40...(10) H SER 111 - HA VAL 104 far 0 60 0 - 8.6-9.3 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 2 assignments used, quality = 0.97: H VAL 104 + HA VAL 104 OK 97 97 100 100 2.8-2.8 3.0=100 H GLY 121 - HA VAL 104 far 0 97 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 100 100 3.5-3.5 3.6=100 Violated in 0 structures by 0.00 A. Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 1 out of 4 assignments used, quality = 0.96: H VAL 104 + HB VAL 104 OK 96 97 100 100 2.6-2.8 728=97, 726/1.9=77, 494/3577=43, 725/3589=28...(12) H GLY 121 - HB VAL 104 far 0 97 0 - 8.2-8.6 H VAL 104 - HB3 PRO 98 far 0 68 0 - 9.5-10.3 H ARG 124 - HB VAL 104 far 0 71 0 - 9.6-12.3 Violated in 0 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 1 assignment used, quality = 1.00: H GLN 105 + HB VAL 104 OK 100 100 100 100 4.0-4.1 1219/1.9=93, 4.4=84, 637/728=81, ~3601=45...(14) Violated in 0 structures by 0.00 A. Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 4.87 A increased from 3.90 A): 1 out of 4 assignments used, quality = 0.93: HA ARG 103 + QQG VAL 104 OK 93 93 100 100 4.4-4.7 4.9=98, 3.6/726=78, 3570/2.3=73, 3.0/3583=71...(24) HA LEU 118 - QQG VAL 104 far 0 73 0 - 5.7-6.2 HA PRO 98 - QQG VAL 104 far 0 99 0 - 6.3-6.4 HA GLU 99 - QQG VAL 104 far 0 89 0 - 6.5-6.9 Violated in 0 structures by 0.00 A. Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.95: QD PHE 92 + QQG VAL 104 OK 85 98 90 97 4.4-5.1 148/3591=72, 2.2/3580=69, 153/3592=50, 1687/1681=23 HE22 GLN 107 + QQG VAL 104 OK 65 65 100 100 3.4-4.5 ~489=58, ~1238=58, 488/2.3=51, ~3588=48...(14) H LEU 96 - QQG VAL 104 far 0 99 0 - 5.4-5.7 HE22 GLN 59 - QQG VAL 104 far 0 95 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 1 out of 3 assignments used, quality = 0.98: QE PHE 92 + QQG VAL 104 OK 98 100 100 98 4.1-4.8 165/3591=84, 167/3592=65, 2.2/3579=46, 1688/1681=24 QD PHE 50 - QQG VAL 104 far 0 60 0 - 9.5-9.9 HD2 HIS 51 - QQG VAL 104 far 0 90 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 1 out of 1 assignment used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 100 100 1.9-2.1 3.6=100 Violated in 0 structures by 0.00 A. Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 1 out of 4 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 100 100 1.8-2.0 2.9=100 H ALA 115 - QQG VAL 104 far 0 81 0 - 4.6-5.1 H GLY 121 - QQG VAL 104 far 0 100 0 - 6.6-7.7 H GLY 128 - QQG VAL 104 far 0 63 0 - 8.7-17.5 Violated in 0 structures by 0.00 A. Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 1 out of 2 assignments used, quality = 0.97: H ARG 103 + QQG VAL 104 OK 97 97 100 100 3.3-3.6 486/2.9=91, 495/1219=69, 230/1211=63, 3.0/3578=61...(22) H ILE 100 - QQG VAL 104 far 0 100 0 - 4.9-5.5 Violated in 0 structures by 0.00 A. Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QQG VAL 104 OK 96 96 100 100 3.3-3.9 489/2.3=83, 1238/1.9=81, ~488=64, ~3588=55...(16) H GLN 107 + QQG VAL 104 OK 96 96 100 100 3.6-3.9 528/2.3=86, 1235=65, 509/1219=60, 490/5.2=53...(15) H SER 111 - QQG VAL 104 far 10 83 13 - 5.2-5.7 Violated in 0 structures by 0.00 A. Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 1 assignment used, quality = 0.00: H LEU 122 + QQG VAL 104 far 0 89 0 - 5.9-7.2 Violated in 20 structures by 1.72 A. Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 1 out of 2 assignments used, quality = 0.98: HB3 LEU 118 + HA VAL 104 OK 98 100 100 98 3.5-4.1 3.1/3941=81, 3.1/3938=57, 1239/489=48, ~3922=29...(6) QB ALA 102 - HA VAL 104 far 0 83 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 3 assignments used, quality = 0.00: QG GLU 99 + HA VAL 104 far 0 99 0 - 8.2-9.7 HB2 PRO 126 + HA VAL 104 far 0 83 0 - 9.3-21.2 QG GLU 125 + HA VAL 104 far 0 63 0 - 9.4-15.6 Violated in 20 structures by 4.34 A. Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 1 out of 1 assignment used, quality = 1.00: QG GLN 107 + HA VAL 104 OK 100 100 100 100 2.2-4.6 2.3/489=78, 2.3/488=76, 3936/3941=66, 1232/528=55...(11) Violated in 1 structures by 0.00 A. Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 1 out of 2 assignments used, quality = 0.99: QD1 LEU 96 + HB VAL 104 OK 99 100 100 99 3.0-3.6 3591/1.9=93, 725/728=46, ~3592=44, 3590/3.0=35...(8) QD1 LEU 96 - HB3 PRO 98 far 0 74 0 - 8.4-8.9 Violated in 2 structures by 0.03 A. Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.50 A increased from 5.21 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HA VAL 104 OK 100 100 100 100 5.0-5.5 3591/2.3=100, 3589/3.0=92, 725/3.0=80, ~3592=72...(8) Violated in 4 structures by 0.01 A. Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 1 out of 1 assignment used, quality = 0.95: QD1 LEU 96 + QQG VAL 104 OK 95 100 100 95 2.0-2.7 3589/1.9=42, 2.1/3592=37, 3331/3501=33, 3324/3596=25...(14) Violated in 0 structures by 0.00 A. Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QQG VAL 104 OK 100 100 100 100 3.4-4.2 2.1/3591=94, ~3589=52, 167/3580=39, 1752/3501=38...(11) Violated in 4 structures by 0.01 A. Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 0 out of 2 assignments used, quality = 0.00: HB3 LEU 118 + QQG VAL 104 far 0 92 0 - 3.7-4.4 QB ALA 102 + QQG VAL 104 far 0 100 0 - 4.5-4.7 Violated in 20 structures by 0.53 A. Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 7 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 0 60 0 - 3.3-5.1 HB2 PRO 109 - QQG VAL 104 far 0 73 0 - 3.5-4.0 HB3 GLN 101 - QQG VAL 104 far 0 90 0 - 3.6-4.4 QB ARG 123 - QQG VAL 104 far 0 99 0 - 7.0-8.3 HB3 PRO 98 - QQG VAL 104 far 0 78 0 - 7.9-8.2 HB3 PRO 126 - QQG VAL 104 far 0 92 0 - 8.3-16.3 Violated in 0 structures by 0.00 A. Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.43 A increased from 3.23 A): 2 out of 10 assignments used, quality = 0.99: QB GLN 105 + QQG VAL 104 OK 98 99 100 99 3.2-3.7 1216/1219=57, 2.5/3601=57, 3600=50, 3604/2.9=33...(13) HG2 PRO 109 + QQG VAL 104 OK 58 100 95 61 2.1-3.4 2.3/3597=26, 5.7/3617=21, 6.3/3629=14, ~3598=11...(6) HB2 LEU 118 - QQG VAL 104 far 0 85 0 - 4.7-5.0 QB GLU 114 - QQG VAL 104 far 0 96 0 - 5.0-5.4 HG3 PRO 97 - QQG VAL 104 far 0 100 0 - 5.6-7.4 HB3 PRO 58 - QQG VAL 104 far 0 65 0 - 6.5-7.3 HB2 PRO 112 - QQG VAL 104 far 0 100 0 - 7.6-8.4 QB GLU 85 - QQG VAL 104 far 0 81 0 - 8.4-9.2 HG3 PRO 98 - QQG VAL 104 far 0 100 0 - 9.0-9.3 QB GLN 59 - QQG VAL 104 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 1 out of 4 assignments used, quality = 0.98: HG2 GLN 101 + QQG VAL 104 OK 98 100 100 99 3.3-3.7 656/3501=58, 3504=57, 3324/3591=56, 5.1/1211=32...(11) HG2 GLU 114 - QQG VAL 104 far 0 81 0 - 7.0-7.4 HB2 PRO 58 - QQG VAL 104 far 0 73 0 - 7.1-7.7 HB2 PRO 98 - QQG VAL 104 far 0 57 0 - 8.0-8.2 Violated in 1 structures by 0.01 A. Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 2 out of 2 assignments used, quality = 0.96: HA GLN 101 + QQG VAL 104 OK 87 87 100 100 1.9-2.1 3501=82, 738/2.9=51, 3500/3591=44, 516/1219=41...(15) HD3 PRO 109 + QQG VAL 104 OK 71 83 100 85 1.8-1.9 3.8/3617=49, 4.4/3629=26, 2.3/3595=26, 3598/1.9=19...(9) 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): 2 out of 3 assignments used, quality = 0.90: HA GLN 101 + HB VAL 104 OK 80 87 93 100 4.0-4.5 3501/1.9=84, 738/728=73, 3500/3589=52, 516/3577=51...(8) HD3 PRO 109 + HB VAL 104 OK 51 83 100 61 2.7-4.5 3597/1.9=42, ~3595=23, 3708/1238=7, 3671/1684=4 HA GLN 101 - HB3 PRO 98 far 0 58 0 - 7.9-8.1 Violated in 0 structures by 0.00 A. Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 1 out of 12 assignments used, quality = 0.62: HB3 LEU 96 + HG2 GLN 101 OK 62 62 100 100 1.7-2.5 4093/1.8=40, ~4090=32, 1.8/4096=28, ~3323=23...(32) QG2 ILE 100 - HG2 GLN 101 far 0 64 0 - 4.1-4.8 QD1 LEU 93 - QG GLN 105 far 0 68 0 - 4.4-5.6 QD1 LEU 93 - HG2 GLN 101 far 0 39 0 - 5.4-5.9 QD1 LEU 118 - QG GLN 105 far 0 76 0 - 6.0-7.2 QG2 ILE 100 - QG GLN 105 far 0 98 0 - 6.2-7.8 QD1 ILE 100 - HG2 GLN 101 far 0 34 0 - 6.2-6.7 QD1 LEU 118 - HG2 GLN 101 far 0 44 0 - 6.8-7.2 HB3 LEU 96 - QG GLN 105 far 0 97 0 - 6.9-8.5 QD2 LEU 118 - QG GLN 105 far 0 99 0 - 7.9-8.9 QD1 ILE 100 - QG GLN 105 far 0 60 0 - 8.1-9.7 QD2 LEU 118 - HG2 GLN 101 far 0 66 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.63 A increased from 3.42 A): 1 out of 5 assignments used, quality = 0.59: QQG VAL 104 + QB GLN 105 OK 59 60 100 98 3.2-3.7 3.6/1216=59, 4.6=50, 2.9/3604=38, ~3577=27...(13) QG2 ILE 100 - QB GLN 105 far 0 100 0 - 6.4-7.2 HB3 LEU 96 - QB GLN 105 far 0 85 0 - 7.6-9.1 QD2 LEU 118 - QB GLN 105 far 0 93 0 - 7.7-8.2 QD1 ILE 100 - QB GLN 105 far 0 81 0 - 8.3-8.9 Violated in 2 structures by 0.00 A. Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.99: QQG VAL 104 + HA GLN 105 OK 99 100 100 99 2.8-3.1 1219/3.0=59, 4.3=55, 3595/2.5=40, ~3577=27...(16) QD1 LEU 122 - HA GLN 105 far 0 100 0 - 6.9-7.4 QG2 ILE 100 - HA GLN 105 far 0 60 0 - 7.2-7.6 QD2 LEU 122 - HA GLN 105 far 0 100 0 - 8.5-9.2 QD1 ILE 100 - HA GLN 105 far 0 98 0 - 9.6-9.9 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 1 assignment used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 100 100 2.0-2.6 3.2=100 Violated in 0 structures by 0.00 A. Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.77 A increased from 4.24 A): 1 out of 1 assignment used, quality = 0.89: H VAL 104 + QB GLN 105 OK 89 89 100 100 4.3-4.9 494/1216=89, 2.9/3600=86, ~3601=50, 6.2=46...(12) Violated in 1 structures by 0.01 A. Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.88 A increased from 3.65 A): 1 out of 2 assignments used, quality = 0.99: H GLN 105 + QG GLN 105 OK 99 99 100 100 2.0-3.8 1215=97, 1216/2.1=90, 3.0/460=71, 1219/5.4=33...(10) H GLN 105 - HG2 GLN 101 far 0 65 0 - 6.1-6.8 Violated in 0 structures by 0.00 A. Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 5.50 A increased from 4.96 A): 1 out of 3 assignments used, quality = 0.87: QG GLN 105 + QA GLY 106 OK 87 87 100 100 4.9-5.4 5.3=100 HB2 PRO 58 - QA GLY 121 far 0 64 0 - 8.1-8.6 HG2 GLN 101 - QA GLY 106 far 0 99 0 - 10.0-10.5 Violated in 0 structures by 0.00 A. Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 5.20 A increased from 4.90 A): 1 out of 11 assignments used, quality = 0.69: HG LEU 122 + QA GLY 121 OK 69 69 100 100 4.5-5.0 4003=99, 3988/2.5=95, 1318/2.5=84, ~3995=74...(19) HB3 GLU 125 - QA GLY 121 far 12 69 18 - 3.8-10.2 HB3 ARG 103 - QA GLY 106 far 4 73 5 - 5.4-6.6 HB VAL 104 - QA GLY 106 far 0 71 0 - 6.5-7.0 HG LEU 118 - QA GLY 121 far 0 69 0 - 6.6-6.8 HB3 ARG 103 - QA GLY 121 far 0 44 0 - 7.8-9.2 HB3 GLN 101 - QA GLY 106 far 0 97 0 - 8.6-9.9 HG LEU 118 - QA GLY 106 far 0 99 0 - 8.6-9.4 HG LEU 122 - QA GLY 106 far 0 99 0 - 8.6-10.0 HB VAL 104 - QA GLY 121 far 0 43 0 - 8.8-9.3 HB2 LEU 93 - QA GLY 106 far 0 97 0 - 10.0-11.8 Violated in 0 structures by 0.00 A. Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.50 A increased from 5.33 A): 1 out of 3 assignments used, quality = 0.48: HB3 LEU 122 + QA GLY 121 OK 48 48 100 100 5.4-5.5 5.4=100 HB3 LEU 122 - QA GLY 106 far 0 78 0 - 7.3-9.0 HG12 ILE 100 - QA GLY 121 far 0 61 0 - 9.0-10.0 Violated in 7 structures by 0.02 A. Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 2 out of 10 assignments used, quality = 0.99: QQG VAL 104 + QA GLY 106 OK 97 97 100 100 4.8-5.0 1235/2.5=84, 5.6=77, 3601/4.5=67, 1219/5.3=62...(15) QD1 LEU 122 + QA GLY 121 OK 62 62 100 100 4.9-5.1 3995/2.5=93, 2.1/4003=81, 5.5=81, 1322/2.5=80...(19) QD1 LEU 122 - QA GLY 106 far 5 95 5 - 5.4-6.5 QD2 LEU 122 - QA GLY 121 far 3 61 5 - 5.3-5.6 QD1 ILE 100 - QA GLY 121 far 0 70 0 - 5.8-6.7 QG2 ILE 100 - QA GLY 121 far 0 55 0 - 6.6-6.9 QD2 LEU 122 - QA GLY 106 far 0 93 0 - 6.7-8.1 QQG VAL 104 - QA GLY 121 far 0 65 0 - 7.2-8.1 QG2 ILE 100 - QA GLY 106 far 0 87 0 - 7.4-8.0 QD1 ILE 100 - QA GLY 106 far 0 100 0 - 8.7-9.7 Violated in 0 structures by 0.00 A. Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 0 assignments used, quality = 0.00: Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 1 out of 4 assignments used, quality = 0.99: H GLN 107 + QA GLY 106 OK 99 99 100 100 2.7-2.8 2.5=100 HE21 GLN 107 - QA GLY 106 poor 20 87 23 - 3.4-5.2 HE21 GLN 107 - QA GLY 121 far 0 55 0 - 7.6-9.1 H GLN 107 - QA GLY 121 far 0 69 0 - 10.0-11.1 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 3 assignments used, quality = 0.70: H LEU 122 + QA GLY 121 OK 70 70 100 100 2.8-2.8 2.5=100 HE21 GLN 101 - QA GLY 106 far 0 63 0 - 8.8-11.1 H LEU 122 - QA GLY 106 far 0 100 0 - 9.5-11.0 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 4 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 0 39 0 - 4.3-7.2 H VAL 104 - QA GLY 106 far 0 98 0 - 5.6-5.9 H VAL 104 - QA GLY 121 far 0 66 0 - 9.4-10.0 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 1 assignment used, quality = 0.66: H ASP 120 + QA GLY 121 OK 66 66 100 100 4.4-4.5 597/2.5=96, 594/2.5=79, 5.5=74, 1494/5.4=56...(12) 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 5 assignments used, quality = 0.99: QD2 LEU 118 + QB GLN 107 OK 95 97 98 100 2.6-3.6 3933=87, 3934/2.1=59, 2.1/3935=59, ~3936=37...(14) QD1 LEU 118 + QB GLN 107 OK 81 99 83 99 2.4-4.0 3935=73, 2.1/3933=65, 3936/2.1=60, ~3934=37...(15) QD1 LEU 93 - QB GLN 107 far 0 97 0 - 5.7-7.6 QG2 ILE 100 - QB GLN 107 far 0 71 0 - 6.2-7.8 HB3 LEU 96 - QB GLN 107 far 0 100 0 - 9.7-11.9 Violated in 1 structures by 0.00 A. Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 1 out of 1 assignment used, quality = 0.64: HD3 PRO 109 + QB GLN 107 OK 64 73 100 88 3.0-4.3 529/3.2=59, 6.9=34, 3670/3933=26, ~3707=20...(6) Violated in 1 structures by 0.00 A. Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 1 out of 9 assignments used, quality = 0.36: QQG VAL 104 + HA ARG 108 OK 36 57 98 66 2.8-3.3 3629/3.4=26, 3640/3636=24, 3597/3.8=16, 1235/6.5=11...(8) QQG VAL 104 - HA GLN 107 far 0 98 0 - 5.1-5.8 QG1 VAL 88 - HA ALA 61 far 0 62 0 - 6.1-7.1 QD1 LEU 122 - HA GLN 107 far 0 96 0 - 6.6-7.8 QD1 LEU 122 - HA ARG 108 far 0 54 0 - 7.4-8.0 QG2 ILE 100 - HA ARG 108 far 0 45 0 - 8.2-8.6 QD2 LEU 122 - HA GLN 107 far 0 95 0 - 8.8-9.9 QG2 ILE 100 - HA GLN 107 far 0 85 0 - 8.9-9.6 QD2 LEU 122 - HA ARG 108 far 0 53 0 - 9.5-10.3 Violated in 4 structures by 0.04 A. Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.90 A increased from 3.28 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + QG GLN 107 OK 99 99 100 100 2.2-4.2 3936=96, 2.1/3934=69, 3935/2.1=67, 1244/2.3=55...(17) QD2 LEU 118 + QG GLN 107 OK 97 97 100 100 2.0-3.8 3934=94, 3933/2.1=72, 2.1/3936=69, 3915/2.3=48...(15) QD1 LEU 93 - QG GLN 107 far 0 97 0 - 5.4-8.1 QG2 ILE 100 - QG GLN 107 far 0 71 0 - 6.1-7.3 HB3 LEU 96 - QG GLN 107 far 0 100 0 - 9.2-11.6 Violated in 0 structures by 0.00 A. Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 1 assignment used, quality = 0.00: QD1 LEU 96 + QG GLN 107 far 0 63 0 - 6.1-8.3 Violated in 20 structures by 2.88 A. Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 0 out of 0 assignments used, quality = 0.00: Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 100 100 2.2-2.9 3.2=100 HE21 GLN 107 + QB GLN 107 OK 85 85 100 100 1.9-3.5 4.0=100 H SER 111 - QB GLN 107 far 0 95 0 - 7.3-8.1 Violated in 0 structures by 0.00 A. Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 0 out of 2 assignments used, quality = 0.00: H LEU 118 + QB GLN 107 far 0 89 0 - 5.5-6.7 H GLU 114 + QB GLN 107 far 0 81 0 - 8.6-9.5 Violated in 20 structures by 1.42 A. Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 1 out of 6 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 100 100 2.8-2.9 2.9=100 HE21 GLN 107 - HA GLN 107 far 2 85 3 - 3.7-4.6 H GLN 107 - HA ARG 108 far 0 60 0 - 4.3-4.8 HE21 GLN 107 - HA ARG 108 far 0 45 0 - 5.3-6.3 H SER 111 - HA ARG 108 far 0 53 0 - 6.0-6.3 H SER 111 - HA GLN 107 far 0 95 0 - 9.8-10.1 Violated in 0 structures by 0.00 A. Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 2 out of 3 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 100 100 2.1-2.6 2.3=100 H GLN 107 + QG GLN 107 OK 94 95 100 99 1.8-3.5 1232=94, 491/4.4=36, 528/3588=24, ~503=23...(12) H SER 111 - QG GLN 107 far 0 81 0 - 6.6-9.4 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 1 assignment used, quality = 0.99: HE21 GLN 64 + HG3 GLN 64 OK 99 99 100 100 2.5-3.0 3.5=100 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 2 assignments used, quality = 0.00: H GLY 57 + HG3 GLN 64 far 0 99 0 - 8.3-8.8 HE21 GLN 59 + HG3 GLN 64 far 0 100 0 - 9.9-11.8 Violated in 20 structures by 4.59 A. Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 4.84 A increased from 3.87 A): 1 out of 4 assignments used, quality = 0.95: QQG VAL 104 + QG ARG 108 OK 95 96 100 100 4.2-4.7 3617/3.4=86, 3640/2.5=79, 4.3/3632=56, 1235/6.9=29...(9) QD1 LEU 122 - QG ARG 108 far 0 92 0 - 7.8-9.1 QG2 ILE 100 - QG ARG 108 far 0 90 0 - 8.8-9.4 QD2 LEU 122 - QG ARG 108 far 0 90 0 - 9.6-10.9 Violated in 0 structures by 0.00 A. Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 1 out of 1 assignment used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 100 100 2.1-2.5 2.5=100 Violated in 0 structures by 0.00 A. Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 100 100 2.2-2.5 2.5=100 QD ARG 103 - QG ARG 108 far 0 76 0 - 7.4-10.0 Violated in 0 structures by 0.00 A. Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.51 A increased from 4.24 A): 1 out of 3 assignments used, quality = 0.86: HA GLN 105 + QG ARG 108 OK 86 87 100 99 2.5-4.4 3638/2.5=82, 3637/2.5=78, 500/4.3=52, 4.3/3629=45 HB3 SER 111 - QG ARG 108 far 0 100 0 - 8.4-10.3 HA PRO 112 - QG ARG 108 far 0 96 0 - 9.6-11.5 Violated in 0 structures by 0.00 A. Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 100 100 2.5-2.9 3.4=100 HA GLN 107 - QG ARG 108 far 7 97 8 - 3.9-6.0 HB2 SER 111 - QG ARG 108 far 0 99 0 - 9.5-11.4 Violated in 0 structures by 0.00 A. Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 1 out of 9 assignments used, quality = 0.76: QQG VAL 104 + HA ARG 108 OK 76 96 100 80 2.8-3.3 3629/3.4=36, 3640/1273=35, 3597/3.8=20, 1235/6.5=17...(9) QQG VAL 104 - HA GLN 107 far 0 54 0 - 5.1-5.8 QG1 VAL 88 - HA ALA 61 far 0 49 0 - 6.1-7.1 QD1 LEU 122 - HA GLN 107 far 0 51 0 - 6.6-7.8 QD1 LEU 122 - HA ARG 108 far 0 92 0 - 7.4-8.0 QG2 ILE 100 - HA ARG 108 far 0 90 0 - 8.2-8.6 QD2 LEU 122 - HA GLN 107 far 0 49 0 - 8.8-9.9 QG2 ILE 100 - HA GLN 107 far 0 49 0 - 8.9-9.6 QD2 LEU 122 - HA ARG 108 far 0 90 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.88: HA ARG 108 + HD2 ARG 108 OK 88 100 100 88 1.9-2.6 1273/1.8=66, 1274=59, ~3643=10 HA GLN 107 - HD2 ARG 108 far 0 97 0 - 5.1-6.9 HB2 SER 111 - HD2 ARG 108 far 0 99 0 - 9.8-12.0 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 2 assignments used, quality = 1.00: HA ARG 108 + HD3 ARG 108 OK 100 100 100 100 2.0-3.2 1273=100, 3635/1.8=87, 3617/3640=54, 3.0/3643=19 HA GLN 107 - HD3 ARG 108 far 0 97 0 - 4.9-7.2 Violated in 0 structures by 0.00 A. Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 1 out of 2 assignments used, quality = 0.71: HA GLN 105 + HD3 ARG 108 OK 71 73 100 97 1.8-2.7 3638/1.8=81, 3632/2.5=54, 4.3/3640=39, 517/519=25 HB3 SER 111 - HD3 ARG 108 far 0 100 0 - 9.6-11.6 Violated in 0 structures by 0.00 A. Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.74 A increased from 3.52 A): 1 out of 3 assignments used, quality = 0.63: HA GLN 105 + HD2 ARG 108 OK 63 73 100 86 2.5-3.6 3637/1.8=68, 3632/2.5=47, 500/6.2=20 HB3 SER 111 - HD2 ARG 108 far 0 100 0 - 8.7-11.0 HA PRO 112 - HD2 ARG 108 far 0 87 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 0 out of 3 assignments used, quality = 0.00: QQG VAL 104 + HD2 ARG 108 far 0 96 0 - 3.7-4.1 QD1 LEU 122 + HD2 ARG 108 far 0 92 0 - 8.4-9.1 QG2 ILE 100 + HD2 ARG 108 far 0 90 0 - 8.6-9.4 Violated in 20 structures by 0.72 A. Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 4.39 A increased from 3.70 A): 1 out of 4 assignments used, quality = 0.91: QQG VAL 104 + HD3 ARG 108 OK 91 96 100 95 3.7-4.3 3617/3636=60, 3629/2.5=59, 4.3/3637=52, 7.3/519=18...(6) QD1 LEU 122 - HD3 ARG 108 far 0 92 0 - 7.9-9.3 QG2 ILE 100 - HD3 ARG 108 far 0 90 0 - 8.6-9.4 QD2 LEU 122 - HD3 ARG 108 far 0 90 0 - 9.7-11.0 Violated in 0 structures by 0.00 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 3.4-3.7 3.5=100 Violated in 0 structures by 0.00 A. Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.99 A increased from 3.76 A): 1 out of 2 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.2-4.0 3.5=100 QD ARG 103 - HB3 ARG 108 far 0 76 0 - 9.3-11.1 Violated in 1 structures by 0.00 A. Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.72: HD3 ARG 70 + HG2 ARG 70 OK 64 64 100 100 2.2-2.9 3.0=100 HD3 ARG 108 + HB2 ARG 108 OK 22 100 23 100 2.4-4.2 3.5=100 Violated in 0 structures by 0.00 A. Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 1 out of 4 assignments used, quality = 1.00: HD2 ARG 108 + HB2 ARG 108 OK 100 100 100 100 3.5-3.6 3.5=100 HB2 PHE 47 - HG2 ARG 70 far 0 79 0 - 8.0-11.0 QD ARG 103 - HB2 ARG 108 far 0 60 0 - 8.2-10.8 QD ARG 46 - HG2 ARG 70 far 0 61 0 - 9.4-14.6 Violated in 0 structures by 0.00 A. Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 0 out of 2 assignments used, quality = 0.00: QQG VAL 104 + HB3 ARG 108 far 0 96 0 - 4.7-5.4 QD1 LEU 122 + HB3 ARG 108 far 0 92 0 - 9.3-10.0 Violated in 20 structures by 1.44 A. Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 0 out of 8 assignments used, quality = 0.00: QQG VAL 104 + HB2 ARG 108 far 0 85 0 - 5.0-5.4 QD2 LEU 118 + HB2 ARG 108 far 0 73 0 - 6.4-7.0 QG1 VAL 88 + HG2 ARG 70 far 0 66 0 - 7.1-9.9 QG2 VAL 77 + HG2 ARG 70 far 0 78 0 - 7.7-10.5 QD1 LEU 122 + HB2 ARG 108 far 0 78 0 - 8.7-9.9 QG1 VAL 77 + HG2 ARG 70 far 0 72 0 - 9.3-12.1 QG2 ILE 100 + HB2 ARG 108 far 0 98 0 - 10.0-10.6 Violated in 20 structures by 1.26 A. Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 1 out of 3 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 100 100 2.4-2.9 3.0=100 HA GLN 107 - HB3 ARG 108 far 5 97 5 - 4.1-5.9 HB2 SER 111 - HB3 ARG 108 far 0 99 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 100 100 2.5-3.0 3.0=100 HA GLN 107 + HB2 ARG 108 OK 43 97 95 46 4.1-5.3 6.2=32, 508/8.9=10, 504/8.9=10, ~1424=3 Violated in 0 structures by 0.00 A. Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 1 out of 1 assignment used, quality = 0.99: H ARG 108 + QG ARG 108 OK 99 99 100 100 2.8-4.2 4.3=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 - 6.6-7.9 Violated in 20 structures by 2.37 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 - 8.2-9.3 Violated in 20 structures by 3.68 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 - 7.0-8.1 Violated in 20 structures by 3.13 A. Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 0 out of 1 assignment used, quality = 0.00: H ARG 103 + HD2 ARG 108 far 0 98 0 - 8.7-10.0 Violated in 20 structures by 5.26 A. Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 1 out of 1 assignment used, quality = 0.72: H ARG 74 + HG2 ARG 70 OK 72 79 93 98 3.7-5.1 314/3.8=66, 2604/1.8=54, 2605/3.0=50, 2606/3.0=49...(7) Violated in 1 structures by 0.03 A. Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 0 out of 0 assignments used, quality = 0.00: Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 2 out of 2 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 100 100 2.3-2.3 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 100 100 3.4-3.6 3.6=100 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 1 assignment used, quality = 0.74: H ALA 61 + HA ALA 61 OK 74 74 100 100 2.7-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.74: QE PHE 50 + HA ALA 61 OK 74 74 100 100 2.7-3.2 71=100, 266/2.1=90, 264/2330=48, ~277=46...(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 4 assignments used, quality = 0.93: H LEU 62 + HA ALA 61 OK 74 74 100 100 3.5-3.6 3.6=100 H GLN 64 + HA ALA 61 OK 71 74 100 97 3.4-3.7 908/2349=52, 909/2330=51, 907/2329=40, 201/207=40...(10) H LEU 93 - HA ARG 108 far 0 97 0 - 9.4-10.1 H LEU 93 - HA ALA 61 far 0 70 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 1 out of 2 assignments used, quality = 0.62: H LEU 65 + HA ALA 61 OK 62 63 98 100 4.1-4.8 207=84, 931/2330=57, 5.5/2349=44, 203/5.3=43...(11) H CYS 69 - HA ALA 61 far 0 46 0 - 9.6-10.4 Violated in 2 structures by 0.00 A. Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 1 out of 1 assignment used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 100 100 3.6-3.6 3.6=100 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 1 assignment used, quality = 0.99: HA PRO 109 + HD2 PRO 109 OK 99 99 100 100 4.1-4.1 3.6=100 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 3 assignments used, quality = 0.93: HG3 PRO 109 + HD3 PRO 109 OK 93 93 100 100 2.3-3.0 2.3=100 HB2 ARG 108 - HD3 PRO 109 far 0 100 0 - 5.0-5.1 HG3 ARG 103 - HD3 PRO 109 far 0 85 0 - 6.6-10.4 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 3 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 0 99 0 - 4.3-4.8 HG3 ARG 103 - HD2 PRO 109 far 0 68 0 - 7.9-11.4 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 5 assignments used, quality = 1.00: QD2 LEU 118 + HD3 PRO 109 OK 99 100 100 99 3.0-3.5 3685/3.0=57, 3689/3.0=44, 3939/1.8=44, ~3940=43...(18) QD1 LEU 118 + HD3 PRO 109 OK 81 83 100 98 2.0-2.5 3940/1.8=57, ~3939=33, ~3685=32, 3924/3.6=31...(18) QD1 LEU 93 + HD3 PRO 109 OK 25 76 35 94 3.6-4.4 3270/2.3=51, 3275=42, ~3266=39, 2.1/3276=38...(8) QG2 ILE 100 - HD3 PRO 109 far 0 96 0 - 6.6-7.0 HB3 LEU 96 - HD3 PRO 109 far 0 99 0 - 9.4-9.9 Violated in 0 structures by 0.00 A. Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD3 PRO 109 OK 99 99 100 100 3.8-4.0 1682/2.3=95, 1686/1.8=90, 3686/3.0=83, ~3887=63...(20) Violated in 0 structures by 0.00 A. Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 1 out of 4 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 QB GLU 114 - HD3 PRO 109 far 0 100 0 - 4.8-5.1 HB2 LEU 118 - HD3 PRO 109 far 0 96 0 - 5.1-5.8 QB GLN 105 - HD3 PRO 109 far 0 93 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD3 PRO 109 far 0 99 0 - 8.8-9.7 HD2 PRO 112 + HD3 PRO 109 far 0 99 0 - 9.6-9.9 Violated in 20 structures by 4.85 A. Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 1 out of 1 assignment used, quality = 0.99: QB ALA 115 + HD2 PRO 109 OK 99 99 100 100 3.8-4.0 1682/2.3=96, 1686=93, 3686/3.0=84, 3671/1.8=81...(18) Violated in 0 structures by 0.00 A. Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.94: QD1 LEU 118 + HD2 PRO 109 OK 80 83 98 99 3.3-3.9 3940=54, 2.1/3939=32, ~3685=31, 3924/3.6=30...(18) QD1 LEU 93 + HD2 PRO 109 OK 69 76 100 91 2.7-3.3 3270/2.3=51, 3275/1.8=43, ~3266=38, ~3276=37...(7) QD2 LEU 118 - HD2 PRO 109 far 0 100 0 - 4.4-4.8 QG2 ILE 100 - HD2 PRO 109 far 0 96 0 - 7.3-7.6 HB3 LEU 96 - HD2 PRO 109 far 0 99 0 - 9.4-10.0 QG1 VAL 88 - HD2 PRO 109 far 0 100 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 1 out of 6 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 100 100 2.3-2.7 2.3=100 QB GLU 114 - HD2 PRO 109 far 0 100 0 - 5.3-5.5 QB GLN 105 - HD2 PRO 109 far 0 93 0 - 5.9-6.8 HB2 LEU 118 - HD2 PRO 109 far 0 96 0 - 6.8-7.5 QB GLU 85 - HD2 PRO 109 far 0 93 0 - 9.5-10.5 HB2 PRO 112 - HD2 PRO 109 far 0 97 0 - 9.9-10.4 Violated in 0 structures by 0.00 A. Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 1 out of 1 assignment used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 100 100 1.8-1.8 1.8=100 Violated in 0 structures by 0.00 A. Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 0 out of 2 assignments used, quality = 0.00: HA ALA 102 + HD2 PRO 109 far 0 99 0 - 8.8-9.7 HD2 PRO 112 + HD2 PRO 109 far 0 99 0 - 8.9-9.4 Violated in 20 structures by 4.73 A. Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 1 out of 6 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 0 100 0 - 3.7-4.0 HB2 LEU 118 - HG3 PRO 109 far 0 96 0 - 5.6-7.6 QB GLN 105 - HG3 PRO 109 far 0 93 0 - 7.6-8.7 QB GLU 85 - HG3 PRO 109 far 0 93 0 - 7.8-9.6 HB2 PRO 112 - HG3 PRO 109 far 0 97 0 - 7.8-8.5 Violated in 0 structures by 0.00 A. Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 3 out of 6 assignments used, quality = 0.94: QD1 LEU 93 + HG3 PRO 109 OK 74 76 100 98 2.1-3.3 3270=71, 2.1/3266=62, 3275/2.3=35, ~3276=29...(9) QD2 LEU 118 + HG3 PRO 109 OK 52 100 53 99 2.8-4.4 3685/2.3=60, 3689/2.3=47, 3939/2.3=36, 3937/3887=34...(18) QD1 LEU 118 + HG3 PRO 109 OK 48 83 60 98 2.2-4.1 3940/2.3=46, ~3685=35, 3942/3887=34, 3689/2.3=28...(15) QG2 ILE 100 - HG3 PRO 109 far 0 96 0 - 6.3-7.8 QG1 VAL 88 - HG3 PRO 109 far 0 100 0 - 8.3-8.8 HB3 LEU 96 - HG3 PRO 109 far 0 99 0 - 8.6-10.1 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 1 assignment used, quality = 0.99: HA PRO 109 + HG3 PRO 109 OK 99 99 100 100 3.9-4.0 3.8=100 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 1 assignment used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 100 100 2.3-3.0 2.3=100 Violated in 0 structures by 0.00 A. Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 1 out of 4 assignments used, quality = 0.97: QD2 LEU 118 + HB3 PRO 109 OK 97 97 100 99 3.2-3.4 3689/1.8=57, 3917/1283=39, 3939/3.0=35, ~3924=29...(19) QD1 LEU 118 - HB3 PRO 109 far 0 65 0 - 4.0-4.3 QG1 VAL 88 - HB3 PRO 109 far 0 100 0 - 8.2-8.5 QG2 ILE 100 - HB3 PRO 109 far 0 100 0 - 8.3-8.7 Violated in 0 structures by 0.00 A. Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 1 out of 2 assignments used, quality = 0.99: QB ALA 115 + HB3 PRO 109 OK 99 99 100 100 2.8-3.2 1682/2.3=76, 2.9/1283=66, 1686/3.0=52, 1684/1.8=50...(16) HG LEU 62 - HB3 PRO 109 far 0 87 0 - 8.6-10.1 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 1 assignment used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 0 out of 0 assignments used, quality = 0.00: Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 2 out of 9 assignments used, quality = 0.96: QD2 LEU 118 + HB2 PRO 109 OK 91 97 100 94 1.9-2.1 3685/1.8=47, 3917/3704=24, 3939/3.0=20, ~3924=17...(19) QD1 LEU 118 + HB2 PRO 109 OK 54 65 100 82 2.8-3.0 ~3685=27, 3940/3.0=21, 3924/2.3=16, ~3939=14...(15) QD1 ILE 100 - HB3 PRO 126 far 0 66 0 - 5.3-12.7 QG2 ILE 100 - HB3 PRO 126 far 0 97 0 - 7.3-14.2 QG2 ILE 100 - HB2 PRO 109 far 0 100 0 - 7.5-8.0 QD1 LEU 118 - HB3 PRO 126 far 0 61 0 - 7.6-16.4 QD2 LEU 118 - HB3 PRO 126 far 0 94 0 - 8.7-17.0 QG1 VAL 88 - HB2 PRO 109 far 0 100 0 - 9.2-9.6 QD1 ILE 100 - HB2 PRO 109 far 0 71 0 - 9.5-10.1 Violated in 0 structures by 0.00 A. Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 0 out of 3 assignments used, quality = 0.00: HB3 ARG 124 + HB3 PRO 126 far 0 95 0 - 4.3-9.4 HB2 ARG 108 + HB2 PRO 109 far 0 68 0 - 6.5-7.1 HB ILE 100 + HB3 PRO 126 far 0 66 0 - 9.1-18.5 Violated in 20 structures by 2.98 A. Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 118 + HB3 PRO 109 far 0 68 0 - 8.2-8.5 Violated in 20 structures by 3.43 A. Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 0 out of 4 assignments used, quality = 0.00: HA GLU 99 + HB3 PRO 126 far 0 76 0 - 6.4-18.7 HA LEU 118 + HB2 PRO 109 far 0 83 0 - 6.6-6.9 HA LEU 118 + HB3 PRO 126 far 0 78 0 - 7.3-16.6 HA ARG 103 + HB3 PRO 126 far 0 94 0 - 7.4-19.9 Violated in 20 structures by 2.99 A. Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.71 A increased from 3.30 A): 1 out of 2 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 - 8.0-8.5 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 2 assignments used, quality = 0.85: H GLY 110 + HB3 PRO 109 OK 85 85 100 100 2.9-3.2 3.9=100 H GLU 113 - HB3 PRO 109 far 0 98 0 - 5.7-6.1 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 2 assignments used, quality = 0.97: H GLY 110 + HB2 PRO 109 OK 97 97 100 100 3.9-4.1 3.9=100 H GLU 113 - HB2 PRO 109 far 0 100 0 - 7.0-7.3 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 3 assignments used, quality = 0.78: H ALA 115 + HG3 PRO 109 OK 78 78 100 100 3.2-3.9 3704/2.3=91, 2.9/1682=88, 2.9/3887=81, 3701/2.3=80...(21) H VAL 104 - HG3 PRO 109 far 0 100 0 - 6.4-8.3 H GLY 121 - HG3 PRO 109 far 0 100 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 0 out of 4 assignments used, quality = 0.00: H VAL 104 + HG2 PRO 109 far 0 97 0 - 6.7-8.2 H ARG 124 + HG3 PRO 97 far 0 69 0 - 6.7-10.9 H VAL 104 + HG3 PRO 97 far 0 95 0 - 7.3-9.1 H GLY 121 + HG2 PRO 109 far 0 97 0 - 9.4-11.6 Violated in 20 structures by 2.28 A. Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 1 out of 3 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, 1262/2.3=82, 3702/1.8=80...(13) HE21 GLN 107 - HB3 PRO 109 far 0 65 0 - 6.8-8.7 H GLN 107 - HB3 PRO 109 far 0 100 0 - 8.0-8.6 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 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-2.7 3704/1.8=93, 1283=89, 2.9/3686=71, 3917/3685=59...(17) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.0-9.7 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 5 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, 1262/2.3=82, 537/3.9=79...(12) HE21 GLN 107 - HB2 PRO 109 far 2 65 3 - 5.2-7.2 H GLN 107 - HB2 PRO 109 far 0 100 0 - 6.7-7.3 HE21 GLN 107 - HB3 PRO 126 far 0 61 0 - 7.1-19.3 H GLN 107 - HB3 PRO 126 far 0 98 0 - 9.2-22.2 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 2 assignments used, quality = 0.95: H ALA 115 + HB3 PRO 109 OK 95 95 100 100 2.5-2.7 3704/1.8=93, 1283=89, 2.9/3686=71, 3917/3685=59...(17) H VAL 104 - HB3 PRO 109 far 0 99 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 1 out of 6 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 109 OK 94 95 100 100 3.1-3.4 1283/1.8=74, 3698/2.3=37, 2.9/1684=34, 4.0/477=32...(19) H GLY 128 - HB3 PRO 126 far 0 78 0 - 4.2-5.5 H GLY 121 - HB3 PRO 126 far 0 97 0 - 7.6-14.8 H VAL 104 - HB2 PRO 109 far 0 99 0 - 7.9-8.6 H VAL 104 - HB3 PRO 126 far 0 97 0 - 8.6-19.9 H GLY 121 - HB2 PRO 109 far 0 99 0 - 9.3-9.6 Violated in 0 structures by 0.00 A. Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 1 out of 1 assignment used, quality = 0.96: H ARG 108 + HD2 PRO 109 OK 96 100 100 96 3.2-3.4 4.8=85, 1247/2.3=52, 491/3707=23, 1251/3939=17 Violated in 0 structures by 0.00 A. Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 2 out of 3 assignments used, quality = 1.00: H GLN 107 + HD2 PRO 109 OK 97 100 98 100 5.2-5.7 529/1.8=93, 491/3706=78, ~3616=59, 7.9=33...(6) H SER 111 + HD2 PRO 109 OK 95 95 100 100 4.7-4.9 1261/3.0=88, 1262/2.3=88, 553/3.6=79, 3702/3.0=77...(11) HE21 GLN 107 - HD2 PRO 109 far 6 85 8 - 5.5-6.4 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 3 assignments used, quality = 1.00: H GLN 107 + HD3 PRO 109 OK 100 100 100 100 4.2-4.8 529=97, 491/4.8=75, 3.2/3616=58, 3707/1.8=41...(7) H SER 111 + HD3 PRO 109 OK 95 95 100 100 5.3-5.5 1261/3.0=88, 1262/2.3=88, 553/3.6=79, 3702/3.0=77...(11) HE21 GLN 107 + HD3 PRO 109 OK 79 85 100 93 3.9-5.1 4.0/3616=51, 6.7/529=40, 508/6.8=34, 3915/3670=30...(8) 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 2.6-2.9 4.8=100 Violated in 0 structures by 0.00 A. Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.70 A increased from 4.17 A): 1 out of 1 assignment used, quality = 0.93: HA PRO 109 + HA3 GLY 110 OK 93 100 100 93 4.6-4.6 5.3=68, 553/3.5=62, 3856/3712=25, 3.8/3712=18 Violated in 0 structures by 0.00 A. Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 2 out of 5 assignments used, quality = 0.94: QB GLU 114 + HA3 GLY 110 OK 88 89 100 99 4.9-5.3 3857/3.5=78, 3856/3711=56, ~1252=44, 477/5.1=42...(7) HG2 PRO 109 + HA3 GLY 110 OK 51 98 53 100 4.7-6.3 1254/3.0=85, 6.0=71, 3.8/3711=69, ~1256=58...(6) QB GLU 85 - HA3 GLY 110 far 0 68 0 - 6.6-7.7 QB GLN 105 - HA3 GLY 110 far 0 100 0 - 9.8-11.1 HB2 PRO 112 - HA3 GLY 110 far 0 100 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA3 GLY 110 OK 92 93 100 98 3.7-4.8 3715/1.8=77, 1264/3.5=62, 3737/5.3=48, 1258/3.0=40...(6) QD2 LEU 93 - HA3 GLY 110 far 0 100 0 - 7.0-7.7 Violated in 1 structures by 0.00 A. Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 1 out of 3 assignments used, quality = 1.00: HB3 PRO 109 + HA3 GLY 110 OK 100 100 100 100 4.6-4.7 5.1=100 HB3 PRO 112 - HA3 GLY 110 far 0 89 0 - 9.0-9.2 HB3 GLU 113 - HA3 GLY 110 far 0 65 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 89 + HA2 GLY 110 OK 92 93 100 99 2.6-3.4 3713/1.8=81, 1264/3.5=64, 3737/5.3=49, 1258/3.0=41...(6) QD2 LEU 93 - HA2 GLY 110 far 0 100 0 - 6.0-6.9 Violated in 0 structures by 0.00 A. Peak 3716 from c13no.peaks (4.27, 4.28, 45.43 ppm; diagonal): 1 out of 1 assignment used, quality = 0.99: HA2 GLY 110 + HA2 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 + HA3 GLY 110 OK 99 99 100 100 3.2-3.2 3.5=100 H GLN 107 - HA3 GLY 110 far 0 92 0 - 9.8-10.3 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 2 assignments used, quality = 1.00: H GLY 110 + HA3 GLY 110 OK 100 100 100 100 2.9-2.9 3.0=100 H GLU 113 - HA3 GLY 110 far 0 99 0 - 7.9-8.3 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 2 assignments used, quality = 0.99: H SER 111 + HA2 GLY 110 OK 99 99 100 100 3.3-3.4 3.5=100 H GLN 107 - HA2 GLY 110 far 0 92 0 - 9.5-10.0 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 2 assignments used, quality = 0.96: H GLY 110 + HA2 GLY 110 OK 96 96 100 100 2.3-2.4 3.0=100 H GLU 113 - HA2 GLY 110 far 0 100 0 - 8.1-8.5 Violated in 0 structures by 0.00 A. Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 100 100 1.8-1.8 1.8=100 HA2 GLY 110 - HB3 SER 111 far 0 60 0 - 5.1-5.2 HA ARG 108 - HB3 SER 111 far 0 99 0 - 8.5-8.7 Violated in 0 structures by 0.00 A. Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 4.61 A increased from 3.88 A): 1 out of 2 assignments used, quality = 0.73: HA3 GLY 110 + HB3 SER 111 OK 73 76 100 96 4.2-4.5 3.5/557=70, 5.9=48, 5.1/3739=40, ~559=32...(7) HA GLU 81 - HB3 SER 111 far 0 98 0 - 8.2-10.4 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 1 assignment used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 100 100 2.4-2.9 2.9=100 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 1 assignment used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 100 100 2.6-2.7 4.0=100 Violated in 0 structures by 0.00 A. Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 1 out of 3 assignments used, quality = 1.00: H GLU 113 + HB3 SER 111 OK 100 100 100 100 4.1-4.6 550/1.8=93, 545/2.9=67, 549/3733=66, 3816/4.6=39...(13) H GLY 110 - HB3 SER 111 far 0 96 0 - 5.0-5.3 H VAL 88 - HB3 SER 111 far 0 60 0 - 9.7-11.0 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 1 assignment used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 100 100 2.2-2.9 2.9=100 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 2 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 - 4.7-5.8 Violated in 0 structures by 0.00 A. Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 1 out of 3 assignments used, quality = 0.60: HD3 PRO 112 + HB2 SER 111 OK 60 60 100 100 3.3-3.9 1.8/3734=76, 4.6=68, ~3733=53, 3730/2.9=52...(10) HA3 GLY 110 - HB2 SER 111 far 0 90 0 - 5.0-5.9 HA GLU 81 - HB2 SER 111 far 0 100 0 - 6.6-8.9 Violated in 0 structures by 0.00 A. Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 1 out of 3 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 100 100 2.2-2.9 2.9=100 HA2 GLY 110 - HA SER 111 far 0 60 0 - 4.5-4.5 HA ARG 108 - HA SER 111 far 0 99 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 1 out of 4 assignments used, quality = 0.95: HD3 PRO 112 + HA SER 111 OK 95 95 100 100 2.3-2.4 3.8=98, 1.8/3732=77, 3762/2.9=43, 2.3/3767=43...(13) HA3 GLY 110 - HA SER 111 far 0 100 0 - 4.5-4.6 HA GLU 113 - HA SER 111 far 0 81 0 - 6.9-7.1 HA GLU 81 - HA SER 111 far 0 93 0 - 7.6-9.2 Violated in 0 structures by 0.00 A. Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 1 out of 3 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 100 100 2.4-2.9 2.9=100 HA PRO 112 - HA SER 111 far 0 98 0 - 4.4-4.4 HA PHE 92 - HA SER 111 far 0 100 0 - 9.8-10.3 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HA SER 111 OK 100 100 100 100 2.4-2.5 3.8=88, 1.8/3730=69, 3733/2.9=48, 3734/2.9=48...(12) 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 1 assignment used, quality = 0.99: HD2 PRO 112 + HB3 SER 111 OK 99 99 100 100 3.2-3.8 3763/1.8=69, 4.6=65, 3732/2.9=64, ~3728=51...(13) Violated in 0 structures by 0.00 A. Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 1 out of 1 assignment used, quality = 0.99: HD2 PRO 112 + HB2 SER 111 OK 99 99 100 100 1.9-2.6 3763=87, 1.8/3728=75, 3732/2.9=65, 3733/1.8=61...(10) 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 1 assignment used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 100 100 3.4-3.7 4.0=100 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 3 assignments used, quality = 1.00: H GLU 113 + HB2 SER 111 OK 100 100 100 100 2.5-4.1 550=100, 3725/1.8=73, 545/2.9=62, 549/3763=58...(11) H GLY 110 - HB2 SER 111 far 0 96 0 - 5.9-6.3 H VAL 88 - HB2 SER 111 far 0 60 0 - 8.7-9.9 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 2 assignments used, quality = 0.90: QD1 LEU 89 + HA SER 111 OK 90 92 100 98 1.9-3.9 3193=76, 1264/2.9=48, 3753/3.8=36, ~3199=28...(8) QD2 LEU 93 - HA SER 111 far 0 100 0 - 6.1-7.2 Violated in 3 structures by 0.00 A. Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.94: QB GLU 114 + HB3 SER 111 OK 91 95 100 97 2.7-3.3 3857/557=77, 6.1/3725=42, ~572=37, 3712/5.9=25...(7) QB GLU 85 + HB3 SER 111 OK 25 78 73 45 4.1-5.6 3043/3725=38, 3784/6.7=9 HG2 PRO 109 - HB3 SER 111 poor 20 100 20 - 5.3-6.6 HB2 PRO 112 - HB3 SER 111 far 0 100 0 - 6.8-7.1 Violated in 0 structures by 0.00 A. Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 1 out of 3 assignments used, quality = 0.89: HB3 PRO 109 + HB3 SER 111 OK 89 99 100 90 3.7-4.2 1261/557=69, 5.1/3722=46, 3740/1.8=42 HB3 GLU 113 - HB3 SER 111 far 0 73 0 - 5.7-6.3 HB3 PRO 112 - HB3 SER 111 far 0 93 0 - 6.7-6.9 Violated in 0 structures by 0.00 A. Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 1 out of 2 assignments used, quality = 0.73: HB3 PRO 109 + HB2 SER 111 OK 73 92 95 84 4.4-5.3 1261/554=70, 3739/1.8=47 QB ARG 66 - HB2 SER 111 far 0 97 0 - 8.6-10.3 Violated in 2 structures by 0.03 A. Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 5.46 A increased from 4.85 A): 1 out of 5 assignments used, quality = 1.00: HB2 LEU 89 + HA PRO 112 OK 100 100 100 100 4.9-5.3 3.1/3744=96, 5.7/3743=54, 3758/3.6=43, ~3795=42...(7) HG3 GLU 114 - HA PRO 112 far 0 100 0 - 5.9-7.1 HG3 GLU 85 - HA PRO 112 far 0 99 0 - 7.9-8.6 HB VAL 119 - HA PRO 112 far 0 100 0 - 8.0-9.8 HG2 PRO 58 - HA PRO 112 far 0 99 0 - 9.5-10.3 Violated in 0 structures by 0.00 A. Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 1 out of 2 assignments used, quality = 0.94: QB ALA 115 + HA PRO 112 OK 94 100 100 94 2.6-3.3 1680/3744=52, 2.9/3804=43, 1678/2289=32, 1687/108=24...(10) HG LEU 62 - HA PRO 112 far 0 99 0 - 4.5-6.0 Violated in 0 structures by 0.00 A. Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 1 out of 7 assignments used, quality = 1.00: QG1 VAL 88 + HA PRO 112 OK 100 100 100 100 3.5-4.0 3796/2.3=80, 3794/2.3=79, 2262/2289=70, 3777/3.8=62...(11) QD1 LEU 93 - HA PRO 112 poor 17 60 28 - 4.3-5.1 QD2 LEU 118 - HA PRO 112 far 0 98 0 - 6.4-6.9 QD1 LEU 118 - HA PRO 112 far 0 68 0 - 6.4-7.0 QG2 ILE 100 - HA PRO 112 far 0 99 0 - 8.2-8.9 QD2 LEU 86 - HA PRO 112 far 0 90 0 - 8.4-9.5 HB3 LEU 96 - HA PRO 112 far 0 93 0 - 9.8-10.4 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 4 assignments used, quality = 0.85: QD2 LEU 89 + HA PRO 112 OK 85 90 100 94 1.9-2.2 1680/3742=44, 3795/2.3=31, 3793/2.3=28, 1287/3804=28...(13) QD1 LEU 65 - HA PRO 112 far 0 100 0 - 5.2-6.0 QD1 LEU 87 - HA PRO 112 far 0 93 0 - 7.9-8.7 QD1 LEU 84 - HA PRO 112 far 0 93 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HA PRO 112 OK 85 85 100 100 3.7-4.4 2.1/2289=88, 3792/2.3=81, 3791/2.3=65, ~2266=58...(19) Violated in 0 structures by 0.00 A. Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + HA PRO 112 OK 100 100 100 100 2.9-3.4 2289=96, 2266/2.3=86, 3751/2.3=71, 2.1/3745=70...(21) Violated in 0 structures by 0.00 A. Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG3 PRO 112 OK 100 100 100 100 2.8-4.2 2266/2.3=82, 2262/3777=67, 3751/2.3=66, 2289/3.8=59...(16) QD1 LEU 73 - HG3 PRO 112 far 0 100 0 - 8.2-9.5 Violated in 2 structures by 0.01 A. Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 5.42 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HG3 PRO 112 OK 85 85 100 100 3.4-5.4 2.1/3747=97, 3792/2.3=97, 3791/2.3=86, 3750/1.8=78...(16) Violated in 0 structures by 0.00 A. Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 112 OK 100 100 100 100 3.6-4.4 2266/2.3=95, 3747/1.8=93, 3751/2.3=84, 2289/3.8=75...(16) QD1 LEU 73 - HG2 PRO 112 far 0 100 0 - 7.1-8.4 Violated in 0 structures by 0.00 A. Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.50 A increased from 5.09 A): 1 out of 1 assignment used, quality = 0.65: QD1 LEU 62 + HG2 PRO 112 OK 65 96 68 100 4.4-5.9 3792/2.3=95, 2.1/3749=90, 3791/2.3=90, 3748/1.8=82...(16) Violated in 5 structures by 0.10 A. Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HB3 PRO 112 OK 100 100 100 100 2.5-3.2 2266/1.8=93, 2289/2.3=86, 3747/2.3=73, 2262/3796=66...(19) QD1 LEU 73 - HB3 PRO 112 far 0 100 0 - 8.2-9.3 Violated in 0 structures by 0.00 A. Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HB2 PRO 112 OK 100 100 100 100 1.7-2.3 2266=100, 2289/2.3=77, 2.1/3792=70, 3751/1.8=66...(18) QD1 LEU 73 - HB2 PRO 112 far 0 100 0 - 8.8-9.8 HB3 ARG 44 - HB3 PRO 38 far 0 79 0 - 8.8-11.7 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 2 assignments used, quality = 0.68: QD1 LEU 89 + HD3 PRO 112 OK 68 68 100 100 2.5-4.3 3737/3.8=60, 3775/1.8=55, 3.1/3758=54, 3.1/3754=52...(15) QD2 LEU 93 - HD3 PRO 112 far 0 99 0 - 6.3-7.5 Violated in 0 structures by 0.00 A. Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD3 PRO 112 OK 100 100 100 100 1.8-2.0 1.8/3758=82, 3.1/3753=76, 3774/1.8=76, 3787/2.3=52...(11) HB3 LEU 62 - HD3 PRO 112 far 0 78 0 - 7.4-8.3 HB3 LEU 65 - HD3 PRO 112 far 0 95 0 - 7.6-9.3 HB3 LEU 86 - HD3 PRO 112 far 0 100 0 - 7.6-8.5 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 5 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HG LEU 86 - HD3 PRO 112 far 0 81 0 - 7.3-9.2 HG LEU 84 - HD3 PRO 112 far 0 99 0 - 8.4-9.5 HG LEU 87 - HD3 PRO 112 far 0 87 0 - 9.7-10.2 HG2 GLN 91 - HD3 PRO 112 far 0 97 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 1 out of 4 assignments used, quality = 0.98: HB3 PRO 112 + HD3 PRO 112 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 PRO 109 - HD3 PRO 112 far 0 95 0 - 6.5-6.7 HB3 GLU 113 - HD3 PRO 112 far 0 85 0 - 7.0-7.3 QB ALA 61 - HD3 PRO 112 far 0 99 0 - 9.1-10.1 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 2 assignments used, quality = 0.97: HG2 PRO 112 + HD3 PRO 112 OK 97 97 100 100 2.3-2.3 2.3=100 HB3 CYS 69 - HD3 PRO 112 far 0 87 0 - 9.4-10.2 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 3 assignments used, quality = 0.78: HB2 LEU 89 + HD3 PRO 112 OK 78 78 100 100 3.6-3.8 1.8/3754=70, 3.1/3753=68, ~3787=59, ~3774=52...(12) HG3 GLU 85 - HD3 PRO 112 lone 6 60 80 13 4.5-5.2 ~3784=13 HG3 GLU 114 - HD3 PRO 112 far 0 87 0 - 5.9-7.2 Violated in 0 structures by 0.00 A. Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 0 out of 0 assignments used, quality = 0.00: Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 1 out of 6 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HA GLU 113 - HD2 PRO 112 far 0 96 0 - 5.4-5.5 HA GLU 81 - HD2 PRO 112 far 0 76 0 - 6.0-7.1 HA3 GLY 110 - HD2 PRO 112 far 0 98 0 - 6.9-6.9 HA LEU 62 - HD2 PRO 112 far 0 60 0 - 8.0-9.2 HA ARG 66 - HD2 PRO 112 far 0 97 0 - 8.4-9.7 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 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 2 assignments used, quality = 0.98: HB2 SER 111 + HD3 PRO 112 OK 98 98 100 100 3.3-3.9 4.6=91, 3734/1.8=86, 2.9/3730=72, ~3733=64...(10) HA2 GLY 110 - HD3 PRO 112 far 0 83 0 - 6.3-6.6 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 2 assignments used, quality = 1.00: HB2 SER 111 + HD2 PRO 112 OK 100 100 100 100 1.9-2.6 3734=99, 1.8/3733=80, 3728/1.8=80, 2.9/3732=72...(10) HA2 GLY 110 - HD2 PRO 112 far 0 65 0 - 6.9-7.0 Violated in 0 structures by 0.00 A. Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 1 out of 1 assignment used, quality = 0.99: HA SER 111 + HD3 PRO 112 OK 99 99 100 100 2.3-2.4 3.8=100 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 1 assignment used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 100 100 2.4-2.5 3.8=100 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 1 assignment used, quality = 0.90: HA SER 111 + HG3 PRO 112 OK 90 90 100 100 4.5-4.6 3732/2.3=86, 3730/2.3=85, 3767/1.8=68, 5.7=65...(12) 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 1 assignment used, quality = 1.00: HA SER 111 + HG2 PRO 112 OK 100 100 100 100 4.5-4.6 3732/2.3=95, 3730/2.3=93, 3766/1.8=65, 5.7=62...(12) 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 3 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 3.2-3.8 3733=96, 1.8/3734=79, 2.9/3732=71, ~3728=56...(13) HA PHE 92 - HD2 PRO 112 far 0 98 0 - 9.4-10.0 Violated in 0 structures by 0.00 A. Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 1 out of 4 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 far 2 97 3 - 4.2-4.8 HA PHE 92 - HD3 PRO 112 far 0 98 0 - 8.4-9.0 HA GLN 91 - HD3 PRO 112 far 0 93 0 - 9.3-9.9 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 2 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 HB3 CYS 69 - HD2 PRO 112 far 0 71 0 - 10.0-11.1 Violated in 0 structures by 0.00 A. Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.58: HB2 GLU 113 + HD2 PRO 112 OK 58 65 100 89 4.0-4.2 1268/549=72, ~3801=17, 8.2=16, 8.7/3732=14...(7) Violated in 0 structures by 0.00 A. Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 1 out of 3 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG LEU 86 - HD2 PRO 112 far 0 81 0 - 8.0-10.5 HG LEU 84 - HD2 PRO 112 far 0 99 0 - 8.2-9.8 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 5 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 0 85 0 - 5.5-5.9 HB3 PRO 109 - HD2 PRO 112 far 0 95 0 - 6.2-6.3 QB ALA 61 - HD2 PRO 112 far 0 99 0 - 9.4-10.3 HB2 LYS 80 - HD2 PRO 112 far 0 68 0 - 9.8-12.7 Violated in 0 structures by 0.00 A. Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 1 out of 4 assignments used, quality = 1.00: HB3 LEU 89 + HD2 PRO 112 OK 100 100 100 100 3.6-3.8 3754/1.8=82, ~3758=66, 3.1/3775=64, ~3753=58...(8) HB3 LEU 62 - HD2 PRO 112 far 0 92 0 - 7.2-7.9 HB3 LEU 65 - HD2 PRO 112 far 0 83 0 - 8.1-10.1 HB3 LEU 86 - HD2 PRO 112 far 0 98 0 - 8.7-9.8 Violated in 0 structures by 0.00 A. Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 5.50 A increased from 4.70 A): 1 out of 2 assignments used, quality = 0.68: QD1 LEU 89 + HD2 PRO 112 OK 68 68 100 100 3.6-5.5 3753/1.8=97, 3737/3732=80, 3.1/3774=72, 1264/4.8=65...(12) QD2 LEU 93 - HD2 PRO 112 far 0 99 0 - 6.9-8.1 Violated in 0 structures by 0.00 A. Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 0 out of 4 assignments used, quality = 0.00: QD2 LEU 89 + HG3 PRO 112 far 0 90 0 - 4.3-4.8 QD1 LEU 65 + HG3 PRO 112 far 0 100 0 - 5.6-7.0 QD1 LEU 87 + HG3 PRO 112 far 0 93 0 - 6.6-7.4 QD1 LEU 84 + HG3 PRO 112 far 0 93 0 - 7.2-8.0 Violated in 20 structures by 1.08 A. Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG3 PRO 112 OK 100 100 100 100 2.5-3.4 3796/2.3=59, 3794/2.3=58, 3789/1.8=56, 2262/3747=45...(12) QD2 LEU 86 - HG3 PRO 112 far 0 90 0 - 7.1-8.5 QD1 LEU 93 - HG3 PRO 112 far 0 60 0 - 7.2-8.0 QD2 LEU 118 - HG3 PRO 112 far 0 98 0 - 8.5-8.8 QD1 LEU 118 - HG3 PRO 112 far 0 68 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 5.08 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG3 PRO 112 OK 99 99 100 100 3.6-4.9 2.1/3777=98, 3149/1.8=97, ~3789=70, ~3796=67...(9) QG1 VAL 119 - HG3 PRO 112 far 0 68 0 - 9.2-9.5 Violated in 0 structures by 0.00 A. Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 0 out of 4 assignments used, quality = 0.00: HG LEU 62 + HG3 PRO 112 far 2 63 3 - 4.2-6.9 HB3 LEU 65 + HG3 PRO 112 far 0 90 0 - 6.3-8.4 HB3 LEU 86 + HG3 PRO 112 far 0 65 0 - 8.9-10.2 HB3 LEU 93 + HG3 PRO 112 far 0 100 0 - 9.6-10.8 Violated in 20 structures by 1.57 A. Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 100 100 3.0-3.0 2.3=100 HA GLU 113 - HG3 PRO 112 far 0 96 0 - 4.2-4.3 HA LEU 62 - HG3 PRO 112 far 0 60 0 - 5.8-7.1 HA GLU 81 - HG3 PRO 112 far 0 76 0 - 5.8-6.5 HA ARG 66 - HG3 PRO 112 far 0 97 0 - 6.7-7.7 HA3 GLY 110 - HG3 PRO 112 far 0 98 0 - 9.0-9.0 HA LYS 80 - HG3 PRO 112 far 0 83 0 - 9.8-10.8 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 Violated in 0 structures by 0.00 A. Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 1 out of 7 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HA GLU 81 - HG2 PRO 112 far 0 76 0 - 5.5-6.4 HA GLU 113 - HG2 PRO 112 far 0 96 0 - 5.8-5.9 HA ARG 66 - HG2 PRO 112 far 0 97 0 - 5.9-7.1 HA LEU 62 - HG2 PRO 112 far 0 60 0 - 6.1-7.3 HA3 GLY 110 - HG2 PRO 112 far 0 98 0 - 9.0-9.2 HA LYS 80 - HG2 PRO 112 far 0 83 0 - 9.1-10.0 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 1 assignment used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 Violated in 0 structures by 0.00 A. Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 4 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 100 100 2.7-2.7 2.3=100 QB GLU 85 + HG2 PRO 112 OK 29 81 100 36 2.5-3.6 3033/3789=18, 3043/5.0=17, 3738/6.7=3, ~3758=2 QB GLU 114 - HG2 PRO 112 far 0 96 0 - 7.1-7.6 HG2 PRO 109 - HG2 PRO 112 far 0 100 0 - 8.2-9.4 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 5 assignments used, quality = 0.98: HB3 PRO 112 + HG2 PRO 112 OK 98 98 100 100 2.3-2.3 2.3=100 HB3 GLU 113 - HG2 PRO 112 far 0 85 0 - 6.8-7.0 QB ALA 61 - HG2 PRO 112 far 0 99 0 - 8.0-9.2 HB3 PRO 109 - HG2 PRO 112 far 0 95 0 - 8.1-8.4 HB2 LYS 80 - HG2 PRO 112 far 0 68 0 - 8.7-11.3 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 5 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HG LEU 84 - HG2 PRO 112 far 0 99 0 - 6.8-7.6 HG LEU 86 - HG2 PRO 112 far 0 81 0 - 7.3-9.7 HG2 GLN 91 - HG2 PRO 112 far 0 97 0 - 8.5-10.3 HG LEU 87 - HG2 PRO 112 far 0 87 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 1 out of 4 assignments used, quality = 0.70: HB3 LEU 89 + HG2 PRO 112 OK 70 71 100 99 3.1-3.6 4.0/3811=48, ~3758=43, 5.7/3149=36, ~3753=36...(12) HB3 LEU 65 - HG2 PRO 112 far 0 98 0 - 5.5-7.6 HB3 LEU 86 - HG2 PRO 112 far 0 83 0 - 7.3-8.5 HB3 LEU 93 - HG2 PRO 112 far 0 97 0 - 8.8-10.2 Violated in 0 structures by 0.00 A. Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 1 out of 2 assignments used, quality = 0.99: QG2 VAL 88 + HG2 PRO 112 OK 99 99 100 100 2.2-4.0 3149=99, 2.1/3789=90, 3778/1.8=78, ~3777=76...(12) QG1 VAL 119 - HG2 PRO 112 far 0 68 0 - 9.6-10.1 Violated in 0 structures by 0.00 A. Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 1 out of 5 assignments used, quality = 1.00: QG1 VAL 88 + HG2 PRO 112 OK 100 100 100 100 2.0-2.8 3777/1.8=90, 2.1/3149=79, 3796/2.3=77, 3794/2.3=76...(14) QD2 LEU 86 - HG2 PRO 112 far 0 90 0 - 6.0-7.4 QD1 LEU 93 - HG2 PRO 112 far 0 60 0 - 6.9-7.8 QD2 LEU 118 - HG2 PRO 112 far 0 98 0 - 9.4-9.6 QD1 LEU 118 - HG2 PRO 112 far 0 68 0 - 9.7-10.1 Violated in 0 structures by 0.00 A. Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 0 out of 4 assignments used, quality = 0.00: QD1 LEU 65 + HG2 PRO 112 far 0 92 0 - 5.3-6.7 QD1 LEU 87 + HG2 PRO 112 far 0 60 0 - 5.3-6.0 QD1 LEU 84 + HG2 PRO 112 far 0 60 0 - 6.4-7.1 QD2 LEU 93 + HG2 PRO 112 far 0 60 0 - 7.0-8.4 Violated in 20 structures by 0.46 A. Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.72 A increased from 4.19 A): 1 out of 1 assignment used, quality = 0.96: QD1 LEU 62 + HB3 PRO 112 OK 96 96 100 100 3.9-4.7 3792/1.8=91, 2.1/3751=83, 3745/2.3=76, ~2266=71...(17) Violated in 0 structures by 0.00 A. Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 1 out of 1 assignment used, quality = 0.85: QD1 LEU 62 + HB2 PRO 112 OK 85 85 100 100 2.3-3.7 2.1/2266=81, 2275=71, 3745/2.3=58, 3791/1.8=56...(19) 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 5 assignments used, quality = 0.95: QD2 LEU 89 + HB2 PRO 112 OK 90 90 100 100 3.9-4.2 3744/2.3=89, 3795/1.8=57, ~3753=38, ~3787=35...(14) QD1 LEU 65 + HB2 PRO 112 OK 44 100 58 77 3.9-5.2 2361/2266=62, 2395/152=22, 3795/1.8=21 QD1 LEU 87 - HB2 PRO 112 far 0 93 0 - 6.8-7.6 QD2 LEU 45 - HB3 PRO 38 far 0 57 0 - 7.6-10.3 QD1 LEU 84 - HB2 PRO 112 far 0 93 0 - 7.9-8.7 Violated in 0 structures by 0.00 A. Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 1 out of 6 assignments used, quality = 1.00: QG1 VAL 88 + HB2 PRO 112 OK 100 100 100 100 1.9-2.2 3796/1.8=76, 3777/2.3=74, 2262/2266=63, 3789/2.3=61...(14) QD1 LEU 93 - HB2 PRO 112 far 0 60 0 - 6.5-7.3 QD2 LEU 86 - HB2 PRO 112 far 0 90 0 - 8.2-9.4 QD2 LEU 118 - HB2 PRO 112 far 0 98 0 - 8.3-8.6 QD1 LEU 118 - HB2 PRO 112 far 0 68 0 - 8.5-8.9 QG2 ILE 100 - HB2 PRO 112 far 0 99 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.93: QD2 LEU 89 + HB3 PRO 112 OK 90 90 100 100 2.7-3.2 3744/2.3=89, 3793/1.8=51, ~3753=37, ~3787=34...(13) QD1 LEU 65 + HB3 PRO 112 OK 34 100 43 79 4.2-5.4 2361/3751=48, 1170/1166=45, 3793/1.8=25 QD1 LEU 87 - HB3 PRO 112 far 0 93 0 - 6.0-6.8 QD1 LEU 84 - HB3 PRO 112 far 0 93 0 - 7.8-8.6 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 6 assignments used, quality = 1.00: QG1 VAL 88 + HB3 PRO 112 OK 100 100 100 100 1.9-2.3 3794/1.8=74, 3777/2.3=73, 3789/2.3=60, 3743/2.3=58...(13) QD1 LEU 93 - HB3 PRO 112 far 0 60 0 - 5.5-6.4 QD2 LEU 86 - HB3 PRO 112 far 0 90 0 - 7.2-8.4 QD1 LEU 118 - HB3 PRO 112 far 0 68 0 - 8.3-8.9 QD2 LEU 118 - HB3 PRO 112 far 0 98 0 - 8.4-8.8 QG2 ILE 100 - HB3 PRO 112 far 0 99 0 - 9.7-10.5 Violated in 0 structures by 0.00 A. Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 1 out of 4 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 2.3-2.3 2.3=100 HG2 GLN 91 - HB2 PRO 112 far 0 97 0 - 7.9-10.0 HG LEU 84 - HB2 PRO 112 far 0 99 0 - 8.0-9.2 HG LEU 86 - HB2 PRO 112 far 0 81 0 - 9.8-12.0 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 8 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 113 - HB2 PRO 112 far 0 100 0 - 5.9-6.1 QB ARG 46 - HB3 PRO 38 far 0 80 0 - 6.0-8.0 QB ALA 61 - HB2 PRO 112 far 0 83 0 - 6.0-7.1 HB2 LEU 93 - HB2 PRO 112 far 0 89 0 - 6.6-9.7 HB3 PRO 109 - HB2 PRO 112 far 0 65 0 - 7.5-7.9 HB3 GLU 81 - HB2 PRO 112 far 0 68 0 - 8.5-10.7 HG LEU 118 - HB2 PRO 112 far 0 81 0 - 9.5-9.9 Violated in 0 structures by 0.00 A. Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 1 out of 7 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 far 0 60 0 - 5.2-6.2 HA GLU 113 - HB3 PRO 112 far 0 96 0 - 5.5-5.6 HA ARG 66 - HB3 PRO 112 far 0 97 0 - 6.6-7.9 HA GLU 81 - HB3 PRO 112 far 0 76 0 - 7.8-8.7 HA3 GLY 110 - HB3 PRO 112 far 0 98 0 - 9.0-9.2 HA2 GLY 94 - HB3 PRO 112 far 0 78 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 2 out of 6 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 100 100 3.9-3.9 3.0=100 HA GLU 113 + HB2 PRO 112 OK 94 96 100 98 4.0-4.1 3836/2266=46, 5.2=46, 3837/3792=41, ~3814=29...(12) HA LEU 62 - HB2 PRO 112 far 3 60 5 - 4.2-5.2 HA ARG 66 - HB2 PRO 112 far 0 97 0 - 6.4-7.4 HA GLU 81 - HB2 PRO 112 far 0 76 0 - 7.5-8.4 HA3 GLY 110 - HB2 PRO 112 far 0 98 0 - 9.9-9.9 Violated in 0 structures by 0.00 A. Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 1 out of 1 assignment used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 100 100 4.0-4.0 3.0=100 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 3 assignments used, quality = 0.96: H GLU 114 + HA PRO 112 OK 96 96 100 100 4.3-4.7 535/3.6=85, 534/3804=76, 1279/3744=61, 5.8/3742=54...(14) H LEU 118 - HA PRO 112 far 0 90 0 - 8.3-8.8 H ALA 61 - HA PRO 112 far 0 63 0 - 9.7-10.4 Violated in 0 structures by 0.00 A. Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 1 out of 1 assignment used, quality = 0.98: H ALA 115 + HA PRO 112 OK 98 98 100 100 3.6-4.1 2.9/3742=77, 1287/3744=59, 564/3.6=53, 534/3803=44...(11) Violated in 0 structures by 0.00 A. Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.77 A increased from 4.49 A): 2 out of 2 assignments used, quality = 0.90: H ALA 116 + HA PRO 112 OK 80 81 100 100 4.4-4.8 3.7/3742=75, 565/3804=60, 2314/2289=51, 544/3.6=46...(11) H LEU 89 + HA PRO 112 OK 46 85 55 100 4.6-5.2 3166/3743=61, 4.8/3744=61, 1129/3.8=56, 4.0/3741=46...(9) Violated in 0 structures by 0.00 A. Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.50 A increased from 5.29 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HB2 PRO 112 OK 99 99 100 100 5.2-5.5 535/3.9=89, 3803/2.3=60, 1280/6.3=53, 6.8=52...(12) H ALA 43 - HB3 PRO 38 poor 18 59 83 37 4.4-5.9 740/8.3=21, ~1528=14, 695/8.6=6 HE21 GLN 71 - HB3 PRO 38 far 0 48 0 - 8.6-12.4 H LEU 118 - HB2 PRO 112 far 0 100 0 - 9.9-10.3 Violated in 3 structures by 0.00 A. Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HB3 PRO 112 OK 93 93 100 100 3.9-4.2 3.9=100 H VAL 88 - HB3 PRO 112 far 0 89 0 - 4.8-5.4 H GLY 110 - HB3 PRO 112 far 0 73 0 - 8.2-8.4 Violated in 0 structures by 0.00 A. Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HA PRO 112 OK 93 93 100 100 3.5-3.6 3.6=100 H GLY 110 - HA PRO 112 far 0 73 0 - 6.6-6.7 H VAL 88 - HA PRO 112 far 0 89 0 - 6.9-7.6 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 3 assignments used, quality = 0.93: H GLU 113 + HB2 PRO 112 OK 93 93 100 100 3.0-3.4 3.9=100 H VAL 88 - HB2 PRO 112 far 0 89 0 - 5.9-6.5 H GLY 110 - HB2 PRO 112 far 0 73 0 - 9.0-9.2 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 3 assignments used, quality = 1.00: H LEU 89 + HG2 PRO 112 OK 100 100 100 100 3.2-3.7 470/2.3=79, 1138/3149=60, 1129=60, 4.0/3787=57...(10) H ALA 116 - HG2 PRO 112 far 0 100 0 - 7.5-7.8 H LEU 68 - HG2 PRO 112 far 0 100 0 - 9.9-11.4 Violated in 0 structures by 0.00 A. Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 2 out of 3 assignments used, quality = 0.98: H GLU 113 + HG2 PRO 112 OK 93 93 100 100 3.6-3.9 549/2.3=84, 5.0=81, 3814/1.8=80, 3816/2.3=65...(18) H VAL 88 + HG2 PRO 112 OK 67 89 78 98 4.4-5.1 1121/3149=65, 3.9/3789=60, 365/3811=51, ~3139=42...(6) H GLY 110 - HG2 PRO 112 far 0 73 0 - 8.9-9.1 Violated in 0 structures by 0.00 A. Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 5.50 A increased from 4.67 A): 1 out of 2 assignments used, quality = 0.97: H LEU 89 + HG3 PRO 112 OK 97 97 100 100 4.9-5.3 1129/1.8=97, 4.3/3777=80, 470/2.3=78, 4.3/3778=62...(7) H ALA 116 - HG3 PRO 112 far 0 96 0 - 6.4-6.7 Violated in 0 structures by 0.00 A. Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HG3 PRO 112 OK 93 93 100 100 2.0-2.4 549/2.3=84, 5.0=80, 3816/2.3=64, 2316/3747=51...(17) H VAL 88 - HG3 PRO 112 far 0 89 0 - 6.1-6.8 H GLY 110 - HG3 PRO 112 far 0 73 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD2 PRO 112 OK 93 93 100 100 2.6-2.7 549=92, 3814/2.3=79, 3816/1.8=76, 1268/3771=67...(15) H VAL 88 - HD2 PRO 112 far 0 89 0 - 6.8-7.4 H GLY 110 - HD2 PRO 112 far 0 73 0 - 7.1-7.2 Violated in 0 structures by 0.00 A. Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 1 out of 3 assignments used, quality = 0.93: H GLU 113 + HD3 PRO 112 OK 93 93 100 100 3.8-3.9 549/1.8=93, 3814/2.3=82, 5.6=75, 545/3.8=62...(15) H VAL 88 - HD3 PRO 112 far 0 89 0 - 5.7-6.2 H GLY 110 - HD3 PRO 112 far 0 73 0 - 6.8-7.0 Violated in 0 structures by 0.00 A. Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 5.16 A increased from 4.34 A): 1 out of 4 assignments used, quality = 0.93: H GLU 114 + HG2 GLU 113 OK 93 93 100 100 4.5-5.0 3828/3.0=91, 1280/3.0=86, 5.4=85, 3819/1.8=79...(13) H GLU 85 - HG2 GLU 113 far 0 60 0 - 7.6-9.7 H LEU 118 - HG2 GLU 113 far 0 97 0 - 9.0-10.3 H GLN 82 - HG2 GLU 113 far 0 99 0 - 9.6-12.2 Violated in 1 structures by 0.00 A. Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 1 out of 2 assignments used, quality = 0.93: H GLU 113 + HG2 GLU 113 OK 93 93 100 100 2.7-4.0 1266=86, 3820/1.8=72, 1268/3.0=71, 3827/3.0=63...(21) H VAL 88 - HG2 GLU 113 far 0 89 0 - 8.8-10.8 Violated in 0 structures by 0.00 A. Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 5.23 A increased from 4.40 A): 1 out of 3 assignments used, quality = 0.93: H GLU 114 + HG3 GLU 113 OK 93 93 100 100 4.7-5.2 3828/3.0=92, 3.6/1431=89, 5.4=88, 1280/3.0=87...(13) H GLU 85 - HG3 GLU 113 far 0 60 0 - 7.6-9.9 H LEU 118 - HG3 GLU 113 far 0 97 0 - 8.9-10.3 Violated in 2 structures by 0.01 A. Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 1 out of 2 assignments used, quality = 1.00: H GLU 113 + HG3 GLU 113 OK 100 100 100 100 2.8-4.1 1267=89, 1266/1.8=84, 1268/3.0=77, 2.9/1431=75...(19) H VAL 88 - HG3 GLU 113 far 0 68 0 - 8.5-11.1 Violated in 1 structures by 0.00 A. Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HA GLU 113 OK 93 93 100 100 2.8-2.9 2.9=100 H VAL 88 - HA ARG 66 far 0 46 0 - 5.0-6.2 H GLU 113 - HA ARG 66 far 0 49 0 - 8.3-9.9 H GLY 110 - HA GLU 113 far 0 73 0 - 9.3-9.7 H VAL 88 - HA GLU 113 far 0 89 0 - 9.7-10.4 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 4 assignments used, quality = 0.99: H GLU 114 + HA GLU 113 OK 99 99 100 100 3.5-3.5 3.6=100 HE21 GLN 71 - HA ARG 66 far 0 29 0 - 6.7-8.8 H LEU 118 - HA GLU 113 far 0 100 0 - 7.4-7.8 H GLN 82 - HA ARG 66 far 0 49 0 - 8.7-10.0 Violated in 0 structures by 0.00 A. Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.56: H GLU 67 + HA ARG 66 OK 56 56 100 100 3.4-3.5 3.6=100 QE PHE 47 - HA ARG 66 far 1 34 3 - 4.5-5.6 HH2 TRP 72 - HA ARG 66 far 0 57 0 - 8.8-10.3 QE PHE 47 - HA GLU 113 far 0 71 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.85: H ALA 116 + HA GLU 113 OK 80 81 100 100 3.5-3.8 2.9/3842=73, 975=53, 565/567=40, 634/2.9=37...(15) H LEU 68 + HA ARG 66 OK 26 49 58 91 4.2-4.9 217/3.6=62, 973/5.5=33, 6.9=21, 2477/7.0=18...(9) H LEU 89 - HA ARG 66 far 0 43 0 - 6.5-8.0 H LEU 89 - HA GLU 113 far 0 85 0 - 8.4-8.8 Violated in 0 structures by 0.00 A. Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.54: H ARG 66 + HA ARG 66 OK 54 54 100 100 2.7-2.8 3.0=100 H GLU 81 - HA ARG 66 far 0 37 0 - 7.6-9.2 H ARG 66 - HA GLU 113 far 0 98 0 - 7.9-9.3 Violated in 0 structures by 0.00 A. Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 2 out of 8 assignments used, quality = 0.86: H GLU 114 + HB3 GLU 113 OK 75 76 100 99 3.1-3.6 2922/1.8=78, 1280=76, 536/3827=41, 3817/3.0=34...(11) H GLN 82 + HB3 GLU 81 OK 44 47 100 94 3.0-3.8 4.6=55, 335/4.0=47, 2914/3.0=46, 2905/6.1=19...(8) H GLU 85 - HB3 GLU 81 far 0 33 0 - 4.8-5.8 H LEU 118 - HB3 GLU 113 far 0 85 0 - 7.9-8.4 HE21 GLN 71 - HB2 ARG 74 far 0 69 0 - 9.0-11.7 H GLU 114 - HB3 GLU 81 far 0 30 0 - 9.3-11.1 H ALA 43 - HB2 ARG 74 far 0 73 0 - 9.5-11.7 H GLU 85 - HB3 GLU 113 far 0 83 0 - 9.6-10.5 Violated in 0 structures by 0.00 A. Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 1 out of 4 assignments used, quality = 1.00: H GLU 113 + HB3 GLU 113 OK 100 100 100 100 3.3-3.6 1268/1.8=88, 4.0=82, 1266/3.0=56, 536/1280=53...(22) H GLU 113 - HB3 GLU 81 far 0 46 0 - 7.6-9.7 H VAL 88 - HB3 GLU 81 far 0 26 0 - 9.4-10.4 H GLY 110 - HB3 GLU 113 far 0 92 0 - 9.5-10.0 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 7 assignments used, quality = 0.92: H GLU 114 + HB2 GLU 113 OK 92 93 100 98 2.6-3.0 1280/1.8=70, 4.6=50, 535/4.0=43, 3817/3.0=33...(13) H GLN 82 - HB2 GLU 81 far 2 65 3 - 4.0-4.2 H GLU 85 - HB2 GLU 81 far 0 33 0 - 4.4-5.3 H GLU 85 - HB2 GLU 113 far 0 60 0 - 7.8-9.0 H LEU 118 - HB2 GLU 113 far 0 97 0 - 8.5-9.2 H GLU 114 - HB2 GLU 81 far 0 57 0 - 8.6-9.9 H GLN 82 - HB2 GLU 113 far 0 99 0 - 10.0-11.3 Violated in 0 structures by 0.00 A. Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 1 out of 5 assignments used, quality = 0.93: H GLU 113 + HB2 GLU 113 OK 93 93 100 100 2.1-2.3 4.0=83, 3827/1.8=71, 1266/3.0=52, 3820/3.0=48...(20) H GLU 113 - HB2 GLU 81 far 0 57 0 - 6.9-8.1 H VAL 88 - HB2 GLU 81 far 0 53 0 - 8.7-9.6 H GLY 110 - HB2 GLU 113 far 0 73 0 - 8.7-9.3 H VAL 88 - HB2 GLU 113 far 0 89 0 - 9.5-10.7 Violated in 0 structures by 0.00 A. Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 1 out of 2 assignments used, quality = 0.39: H GLU 81 + HB3 GLU 81 OK 39 39 100 100 2.4-3.6 4.0=92, 1050/1.8=75, 1051/3.0=58, 1052/3.0=57...(16) H ARG 66 - HB3 GLU 113 far 0 89 0 - 9.4-11.1 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 4 assignments used, quality = 0.43: H GLU 81 + HB2 GLU 81 OK 43 43 100 100 2.8-3.6 4.0=91, 3830/1.8=72, 1051/3.0=47, 1052/3.0=47...(15) H ARG 66 - HB2 GLU 113 far 0 98 0 - 8.9-10.7 H ARG 66 - HB2 GLU 81 far 0 63 0 - 9.4-11.5 H GLU 81 - HB2 GLU 113 far 0 76 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 62 + HG2 GLU 113 OK 99 99 100 100 2.5-5.0 3835/1.8=85, 3837/3.6=75, 2.1/3833=72, 2.1/3840=65...(15) Violated in 4 structures by 0.01 A. Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 1 out of 2 assignments used, quality = 1.00: QD2 LEU 62 + HG2 GLU 113 OK 100 100 100 100 2.7-4.8 2.1/3832=82, 3836/3.6=76, 2.1/3840=71, 3834/1.8=71...(16) QD1 LEU 73 - HG2 GLU 113 far 0 98 0 - 10.0-12.2 Violated in 0 structures by 0.00 A. Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 5.50 A increased from 4.95 A): 1 out of 1 assignment used, quality = 0.95: QD2 LEU 62 + HG3 GLU 113 OK 95 95 100 100 2.5-5.3 2.1/3835=94, 2267/1.8=90, 3836/1431=81, ~3832=69...(16) Violated in 0 structures by 0.00 A. Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 1 out of 1 assignment used, quality = 0.89: QD1 LEU 62 + HG3 GLU 113 OK 89 89 100 100 2.9-4.6 3837/1431=66, 3832/1.8=65, 2.1/3834=53, ~2267=52...(15) Violated in 3 structures by 0.01 A. Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 62 + HA GLU 113 OK 100 100 100 100 2.4-4.0 2.1/3837=79, 1618/1623=59, 2316/2.9=54, 2267/3.6=48...(19) QD1 LEU 73 - HA ARG 66 far 1 54 3 - 4.4-6.0 QD2 LEU 62 - HA ARG 66 far 0 57 0 - 5.1-6.2 Violated in 0 structures by 0.00 A. Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 1 out of 3 assignments used, quality = 0.99: QD1 LEU 62 + HA GLU 113 OK 99 99 100 100 1.9-3.5 1619/1623=65, 2.1/3836=64, 3835/1431=43, 1274/2.9=43...(20) QD1 LEU 62 - HA ARG 66 far 0 55 0 - 6.7-7.7 Violated in 0 structures by 0.00 A. Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 5.19 A increased from 4.88 A): 1 out of 1 assignment used, quality = 0.93: QB ALA 116 + HG2 GLU 113 OK 93 93 100 100 3.8-5.0 3842/3.6=87, 3839/1.8=80, 1619/3832=66, 1271/1266=57...(7) Violated in 0 structures by 0.00 A. Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 5.07 A increased from 4.51 A): 1 out of 1 assignment used, quality = 1.00: QB ALA 116 + HG3 GLU 113 OK 100 100 100 100 3.8-5.1 1623/3.6=87, 3838/1.8=75, 1619/3835=71, 1663/3820=56...(8) Violated in 1 structures by 0.00 A. Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.50 A increased from 5.06 A): 1 out of 2 assignments used, quality = 0.99: HG LEU 62 + HG2 GLU 113 OK 99 99 100 100 3.4-5.6 2.1/3832=88, 2.1/3833=84, ~3835=74, ~3834=61...(7) QB ALA 115 - HG2 GLU 113 far 0 99 0 - 6.6-7.2 Violated in 13 structures by 0.04 A. Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 0 out of 2 assignments used, quality = 0.00: QB ALA 117 + HG2 GLU 113 far 0 71 0 - 6.2-7.7 QB ALA 63 + HG2 GLU 113 far 0 100 0 - 6.6-7.9 Violated in 20 structures by 1.73 A. Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 1 out of 5 assignments used, quality = 0.93: QB ALA 116 + HA GLU 113 OK 93 93 100 99 2.4-2.9 1623=86, 1619/3837=41, 2.9/3824=32, 1618/3836=30...(12) HB2 LEU 73 - HA ARG 66 far 0 57 0 - 6.9-9.8 HG3 GLN 91 - HA ARG 66 far 0 44 0 - 8.5-10.4 QB ALA 116 - HA ARG 66 far 0 49 0 - 9.2-10.1 Violated in 0 structures by 0.00 A. Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 1 out of 4 assignments used, quality = 0.53: QG2 VAL 88 + HA ARG 66 OK 53 53 100 99 2.1-2.8 2425/2.5=51, 2.1/3845=50, 944/3.0=44, ~3147=29...(11) QG2 VAL 88 - HA GLU 113 far 0 97 0 - 6.8-7.6 QG1 VAL 119 - HA GLU 113 far 0 63 0 - 7.1-7.6 Violated in 0 structures by 0.00 A. Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 1 out of 8 assignments used, quality = 0.58: QG1 VAL 88 + HA ARG 66 OK 58 58 100 100 3.3-4.1 2.1/3844=86, 3147/2.5=71, 945/3.0=63, ~2425=43...(11) QG1 VAL 88 - HA GLU 113 far 0 100 0 - 4.7-5.4 QD2 LEU 118 - HA GLU 113 far 0 99 0 - 6.7-6.8 QD1 LEU 118 - HA GLU 113 far 0 71 0 - 7.7-7.9 QD1 LEU 93 - HA GLU 113 far 0 63 0 - 7.8-8.5 QD2 LEU 86 - HA ARG 66 far 0 46 0 - 8.0-10.1 QG2 ILE 100 - HA GLU 113 far 0 99 0 - 9.6-10.0 Violated in 3 structures by 0.01 A. Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 3 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 100 100 1.8-1.8 1.8=100 HG3 GLN 59 - HG3 GLU 113 far 0 71 0 - 4.3-9.1 HG2 GLN 59 - HG3 GLU 113 far 0 63 0 - 5.6-8.7 Violated in 0 structures by 0.00 A. Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 3 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 81 - HG2 GLU 113 far 0 97 0 - 7.2-9.8 HG3 GLU 85 - HG2 GLU 113 far 0 63 0 - 9.0-11.0 Violated in 0 structures by 0.00 A. Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.98: HG2 GLU 113 + HB3 GLU 113 OK 98 98 100 100 2.3-3.0 3.0=100 QG GLN 82 - HB3 GLU 81 far 4 22 18 - 3.4-6.2 HG3 GLN 71 - HB2 ARG 74 far 0 46 0 - 6.2-9.1 HG3 GLN 59 - HB3 GLU 113 far 0 71 0 - 6.2-8.9 HG2 GLN 59 - HB3 GLU 113 far 0 63 0 - 7.4-8.4 HG2 GLU 113 - HB3 GLU 81 far 0 44 0 - 7.5-10.1 Violated in 0 structures by 0.00 A. Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 7 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 3.0=99, 2907/3.0=39, 495/1.8=26, 2913/4.0=22...(9) HG3 GLU 85 - HB3 GLU 81 far 0 23 0 - 6.4-7.3 HG3 GLU 113 - HB3 GLU 81 far 0 45 0 - 6.7-11.2 HB2 MET 83 - HB3 GLU 81 far 0 43 0 - 7.1-8.5 HB2 MET 83 - HB2 ARG 74 far 0 69 0 - 7.3-8.3 HG3 GLU 81 - HB3 GLU 113 far 0 97 0 - 9.1-10.8 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 6 assignments used, quality = 0.99: HB3 GLU 113 + HG3 GLU 113 OK 99 100 100 99 2.2-3.0 3.0=99 HB3 PRO 112 - HG3 GLU 113 far 0 97 0 - 5.5-7.1 HB2 LEU 65 - HG3 GLU 113 far 0 65 0 - 6.6-10.2 HB3 GLU 81 - HG3 GLU 113 far 0 83 0 - 6.7-11.2 QB ALA 61 - HG3 GLU 113 far 0 68 0 - 7.6-8.9 HG LEU 118 - HG3 GLU 113 far 0 92 0 - 9.5-10.8 Violated in 1 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 3 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 99 99 100 100 2.2-3.0 3.0=100 HB2 GLU 81 - HG3 GLU 113 far 0 97 0 - 6.4-9.6 HG LEU 93 - HG3 GLU 113 far 0 65 0 - 9.3-13.8 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 6 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 100 100 2.3-3.0 3.0=100 HB3 PRO 112 - HG2 GLU 113 far 0 97 0 - 5.2-6.7 HB2 LEU 65 - HG2 GLU 113 far 0 65 0 - 6.8-9.0 HB3 GLU 81 - HG2 GLU 113 far 0 83 0 - 7.5-10.1 QB ALA 61 - HG2 GLU 113 far 0 68 0 - 7.8-8.3 HG LEU 118 - HG2 GLU 113 far 0 92 0 - 9.6-10.6 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 3 assignments used, quality = 0.99: HB2 GLU 113 + HG2 GLU 113 OK 99 99 100 100 2.3-3.0 3.0=100 HB2 GLU 81 - HG2 GLU 113 far 0 97 0 - 5.8-8.4 HG LEU 93 - HG2 GLU 113 far 0 65 0 - 9.4-13.2 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 12 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 100 100 2.5-2.8 3.0=100 HB2 LEU 65 - HA ARG 66 far 0 31 0 - 4.1-4.6 HB3 PRO 112 - HA GLU 113 far 0 97 0 - 5.5-5.6 HB3 PRO 112 - HA ARG 66 far 0 52 0 - 6.6-7.9 QB ALA 61 - HA GLU 113 far 0 68 0 - 6.8-7.4 HB2 LEU 65 - HA GLU 113 far 0 65 0 - 7.3-9.6 HG LEU 118 - HA GLU 113 far 0 92 0 - 7.6-8.0 QB ALA 61 - HA ARG 66 far 0 32 0 - 8.1-8.8 HB3 GLU 81 - HA ARG 66 far 0 41 0 - 8.7-10.5 HB2 LEU 93 - HA GLU 113 far 0 97 0 - 9.0-11.3 HB3 GLU 81 - HA GLU 113 far 0 83 0 - 9.3-11.8 HB3 GLU 113 - HA ARG 66 far 0 58 0 - 9.8-11.7 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 14 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 100 100 1.8-1.8 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 100 100 1.8-1.8 1.8=100 HB3 ARG 103 - QB GLU 99 far 0 58 0 - 5.1-7.3 HB3 PRO 112 - HB2 GLU 113 far 0 97 0 - 5.9-6.4 HB3 GLU 125 - QB GLU 99 far 0 48 0 - 6.3-11.3 HB2 ARG 124 - QB GLU 99 far 0 39 0 - 6.3-11.4 HG LEU 122 - QB GLU 99 far 0 49 0 - 6.8-7.7 HB3 GLU 81 - HB2 GLU 113 far 0 83 0 - 7.1-9.4 HB3 GLU 113 - HB2 GLU 81 far 0 67 0 - 7.6-9.1 HB3 PRO 112 - HB2 GLU 81 far 0 61 0 - 8.0-9.4 HB2 LEU 65 - HB2 GLU 113 far 0 65 0 - 8.6-11.2 HG LEU 118 - HB2 GLU 113 far 0 92 0 - 9.0-9.4 QB ALA 61 - HB2 GLU 113 far 0 68 0 - 9.0-9.8 HB2 LEU 93 - HB2 GLU 113 far 0 97 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + QB GLU 114 OK 99 100 100 100 2.9-3.2 473=65, 3867/2.5=59, 2.3/477=56, 553/3857=56...(10) 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 2 assignments used, quality = 0.99: H SER 111 + QB GLU 114 OK 99 100 100 99 2.6-3.0 1260=67, 1259/2.5=49, 566/3859=41, 563/3.4=37...(14) H GLN 107 - QB GLU 114 far 0 98 0 - 8.1-8.7 Violated in 0 structures by 0.00 A. Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 100 100 2.3-2.6 3.4=100 H LEU 118 - QB GLU 114 far 0 100 0 - 4.7-5.1 Violated in 0 structures by 0.00 A. Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 1 out of 3 assignments used, quality = 1.00: H ALA 115 + QB GLU 114 OK 100 100 100 100 2.3-2.5 4.0=75, 534/1277=62, 3865/2.5=43, 566/3857=43...(18) H GLY 121 - QB GLU 114 far 0 83 0 - 8.9-9.3 H VAL 104 - QB GLU 114 far 0 83 0 - 9.3-9.8 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 2 assignments used, quality = 1.00: H ALA 116 + QB GLU 114 OK 100 100 100 100 4.3-4.5 565/3859=88, 3874/2.5=87, 533/1292=67, 982/5.0=66...(12) H LEU 89 - QB GLU 114 far 0 100 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.60 A increased from 4.09 A): 2 out of 2 assignments used, quality = 1.00: H GLU 113 + QB GLU 114 OK 100 100 100 100 4.4-4.8 535/3.4=78, 3866/2.5=68, 564/3859=60, 3875/2.5=49...(19) H GLY 110 + QB GLU 114 OK 94 95 100 99 4.2-4.5 537/3857=76, 3.6/3856=63, 1252/2.5=49, 3.9/477=47...(10) 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 2 assignments used, quality = 1.00: HA PRO 109 + HG3 GLU 114 OK 100 100 100 100 5.5-5.7 3867/1.8=96, 3856/2.5=94, 553/3863=64, 573/3865=57 HA PRO 126 - QG GLU 54 far 0 64 0 - 6.1-13.9 Violated in 20 structures by 0.10 A. Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 5.06 A increased from 4.49 A): 1 out of 1 assignment used, quality = 1.00: H SER 111 + HG3 GLU 114 OK 100 100 100 100 3.9-4.9 1259/1.8=96, 3857/2.5=96, 563/3864=67, 566/3865=63...(7) Violated in 0 structures by 0.00 A. Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 1 out of 4 assignments used, quality = 0.99: H GLU 114 + HG3 GLU 114 OK 99 99 100 100 1.9-2.6 1276/1.8=84, 1277/2.5=82, 3.0/502=68, 4.8=49...(13) H ARG 123 - QG GLU 54 far 0 60 0 - 4.4-7.5 H LEU 118 - HG3 GLU 114 far 0 99 0 - 7.0-7.6 H LEU 118 - QG GLU 54 far 0 100 0 - 9.7-11.7 Violated in 0 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 4 assignments used, quality = 0.99: H ALA 115 + HG3 GLU 114 OK 99 99 100 100 3.8-4.5 3859/2.5=87, 534/3864=78, 1281/1.8=77, 3.6/502=77...(13) H GLY 121 - QG GLU 54 far 0 83 0 - 7.7-9.5 H GLY 128 - QG GLU 54 far 0 99 0 - 8.8-17.6 H VAL 104 - QG GLU 54 far 0 83 0 - 9.2-10.6 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 2 assignments used, quality = 0.99: H GLU 113 + HG3 GLU 114 OK 99 99 100 100 3.7-4.7 535/3864=73, 564/3865=51, 3875/502=47, 3861/2.5=37...(14) H GLY 110 - HG3 GLU 114 far 0 93 0 - 6.2-7.1 Violated in 0 structures by 0.00 A. Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 109 + HG2 GLU 114 OK 99 100 100 99 4.1-4.6 3856/2.5=78, 3862/1.8=58, 553/1259=57, 3.6/1252=44...(6) 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 1 assignment used, quality = 1.00: H SER 111 + HG2 GLU 114 OK 100 100 100 100 3.4-3.8 1259=100, 3857/2.5=88, 3863/1.8=67, 563/3869=58...(9) 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 2 assignments used, quality = 0.94: H GLU 114 + HG2 GLU 114 OK 94 95 100 100 3.0-3.4 1276=74, 1277/2.5=69, 3864/1.8=61, 3.0/1444=48...(14) H LEU 118 - HG2 GLU 114 far 0 98 0 - 7.5-7.9 Violated in 0 structures by 0.00 A. Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.76 A increased from 4.23 A): 1 out of 1 assignment used, quality = 1.00: H ALA 115 + HG2 GLU 114 OK 100 100 100 100 4.4-4.6 1281=92, 3859/2.5=91, 534/3869=84, 3865/1.8=84...(14) Violated in 0 structures by 0.00 A. Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 5.50 A increased from 4.63 A): 2 out of 2 assignments used, quality = 0.99: H GLU 113 + HG2 GLU 114 OK 95 95 100 100 5.0-5.5 3866/1.8=90, 536/3869=84, 564/3870=62, 3875/1444=62...(14) H GLY 110 + HG2 GLU 114 OK 76 76 100 100 5.5-5.7 3.6/3867=76, 1252=72, 537/1259=71, 3861/2.5=41...(7) Violated in 0 structures by 0.00 A. Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 1 out of 2 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 100 100 2.8-2.9 3.0=100 H LEU 118 - HA GLU 114 far 0 100 0 - 4.6-4.9 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 2 assignments used, quality = 0.97: H ALA 115 + HA GLU 114 OK 97 97 100 100 3.5-3.6 3.6=100 H GLY 121 - HA GLU 114 far 0 60 0 - 8.8-9.2 Violated in 0 structures by 0.00 A. Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 4.28 A increased from 3.61 A): 1 out of 4 assignments used, quality = 1.00: H ALA 116 + HA GLU 114 OK 100 100 100 100 3.9-4.1 565/3.6=71, 3860/2.5=51, 533/577=51, 982/5.0=48...(13) H GLN 59 - HA TYR 52 far 0 58 0 - 8.5-8.8 H GLN 59 - HA GLU 114 far 0 92 0 - 9.4-10.1 H GLN 101 - HA TYR 52 far 0 65 0 - 9.7-10.8 Violated in 0 structures by 0.00 A. Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 5.48 A increased from 4.39 A): 1 out of 2 assignments used, quality = 0.95: H GLU 113 + HA GLU 114 OK 95 95 100 100 5.1-5.3 536/3.0=92, 564/3.6=76, 3866/502=74, 6.4=63...(14) H GLY 110 - HA GLU 114 far 0 76 0 - 7.3-7.7 Violated in 0 structures by 0.00 A. Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.83 A increased from 3.60 A): 1 out of 9 assignments used, quality = 0.39: QD1 ILE 100 + QG GLU 54 OK 39 66 100 59 2.5-3.7 237/231=41, 3486/2191=21, 2729/4028=12 QG2 ILE 100 - QG GLU 54 far 0 98 0 - 4.3-5.7 QD2 LEU 118 - HG3 GLU 114 far 0 98 0 - 5.1-5.5 HB3 LEU 96 - QG GLU 54 far 0 92 0 - 6.5-8.0 QD1 LEU 118 - HG3 GLU 114 far 0 68 0 - 7.0-7.2 QD1 LEU 93 - HG3 GLU 114 far 0 60 0 - 7.2-8.3 QG1 VAL 88 - HG3 GLU 114 far 0 100 0 - 7.4-8.6 QD1 LEU 118 - QG GLU 54 far 0 66 0 - 8.2-9.7 QD2 LEU 118 - QG GLU 54 far 0 97 0 - 9.6-11.2 Violated in 0 structures by 0.00 A. Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 7 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 58 - QG GLU 54 far 0 99 0 - 6.8-8.8 HG2 GLN 101 - QG GLU 54 far 0 81 0 - 8.0-9.6 HG2 GLU 81 - HG3 GLU 114 far 0 76 0 - 9.0-12.2 HG2 GLU 85 - HG3 GLU 114 far 0 100 0 - 9.5-11.2 HB2 PRO 58 - HG3 GLU 114 far 0 100 0 - 9.8-10.1 HG2 GLU 60 - QG GLU 54 far 0 94 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 4 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 - 7.7-8.3 HB2 LEU 89 - HG2 GLU 114 far 0 100 0 - 9.1-9.8 HG3 GLU 85 - HG2 GLU 114 far 0 96 0 - 9.4-10.4 Violated in 0 structures by 0.00 A. Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 0 out of 5 assignments used, quality = 0.00: QD2 LEU 118 + HG2 GLU 114 far 0 98 0 - 4.9-5.3 QD1 LEU 118 + HG2 GLU 114 far 0 68 0 - 6.7-7.0 QD1 LEU 93 + HG2 GLU 114 far 0 60 0 - 6.8-7.6 QG1 VAL 88 + HG2 GLU 114 far 0 100 0 - 8.2-9.1 QD2 LEU 86 + HG2 GLU 114 far 0 90 0 - 10.0-11.0 Violated in 20 structures by 1.09 A. Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 2 out of 7 assignments used, quality = 0.98: QD2 LEU 118 + QB GLU 114 OK 97 98 100 99 2.7-3.0 3917/3859=53, 3882/2.5=50, 1278/3.4=42, 1297/1292=38...(10) QD1 LEU 118 + QB GLU 114 OK 52 68 83 93 4.4-4.6 ~3882=45, 2.1/3932=33, ~1278=29, 3924/3856=29...(9) QD1 LEU 93 - QB GLU 114 far 0 60 0 - 5.1-5.7 QG1 VAL 88 - QB GLU 114 far 0 100 0 - 7.2-7.8 QG2 ILE 100 - QB GLU 114 far 0 99 0 - 8.1-8.4 QD2 LEU 86 - QB GLU 114 far 0 90 0 - 9.5-10.7 QD1 ILE 100 - QB GLU 114 far 0 68 0 - 9.7-10.1 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 4 assignments used, quality = 0.00: QG1 VAL 119 + HA TYR 52 far 0 65 0 - 6.8-7.6 QG1 VAL 119 + HA GLU 114 far 0 98 0 - 6.9-7.3 QG2 VAL 88 + HA GLU 114 far 0 98 0 - 9.8-11.0 QG2 VAL 88 + HA TYR 52 far 0 65 0 - 9.9-10.6 Violated in 20 structures by 2.21 A. Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 1 out of 10 assignments used, quality = 0.57: QD2 LEU 118 + HA GLU 114 OK 57 63 100 91 3.6-3.8 1278/3.0=39, 3917/3.6=33, 1297/577=30, 3880/2.5=28...(8) QQG VAL 104 - HA GLU 114 far 0 92 0 - 6.7-7.1 QD1 ILE 100 - HA TYR 52 far 0 66 0 - 7.3-8.3 QG2 ILE 100 - HA TYR 52 far 0 60 0 - 7.5-8.2 QG1 VAL 88 - HA GLU 114 far 0 83 0 - 8.1-8.7 QG1 VAL 88 - HA TYR 52 far 0 50 0 - 8.1-8.9 QD1 LEU 122 - HA GLU 114 far 0 87 0 - 8.4-8.9 QQG VAL 104 - HA TYR 52 far 0 58 0 - 8.8-9.6 QG2 ILE 100 - HA GLU 114 far 0 95 0 - 9.2-9.5 QD2 LEU 122 - HA TYR 52 far 0 52 0 - 9.9-10.9 Violated in 0 structures by 0.00 A. Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.99: QG1 VAL 119 + HA ALA 116 OK 98 98 100 100 2.9-3.4 3959=61, 2.1/1759=58, 174/117=52, 2.1/3960=51...(14) QG1 VAL 119 + HA ALA 115 OK 77 92 100 84 3.5-4.0 3959=35, 3969/584=24, 3959/5.4=18, 6.3/3942=17...(9) QG2 VAL 88 - HA ALA 116 far 0 98 0 - 9.7-10.3 QG2 VAL 88 - HA ALA 115 far 0 92 0 - 10.0-11.2 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 14 assignments used, quality = 0.96: QD2 LEU 118 + HA ALA 115 OK 91 92 100 99 1.9-2.0 2.1/3942=55, 2.1/3888=49, 3937=45, 3917/2.9=41...(18) QD1 LEU 118 + HA ALA 115 OK 59 61 100 98 2.0-2.2 3942=56, 2.1/3888=49, 2.1/3937=37, 4.8/586=24...(16) QD1 LEU 93 - HA ALA 115 far 0 53 0 - 4.4-5.0 QD1 LEU 118 - HA ALA 116 far 0 68 0 - 5.1-5.4 QD2 LEU 118 - HA ALA 116 far 0 98 0 - 5.4-5.5 QG2 ILE 100 - HA ALA 116 far 0 99 0 - 5.5-5.8 QG2 ILE 100 - HA ALA 115 far 0 94 0 - 5.6-5.9 QD1 ILE 100 - HA ALA 116 far 0 68 0 - 6.3-6.8 QD1 LEU 93 - HA ALA 116 far 0 60 0 - 7.2-7.7 QG1 VAL 88 - HA ALA 116 far 0 100 0 - 7.3-7.7 QD1 ILE 100 - HA ALA 115 far 0 61 0 - 7.4-7.9 QG1 VAL 88 - HA ALA 115 far 0 95 0 - 8.4-8.7 HB3 LEU 96 - HA ALA 116 far 0 93 0 - 8.4-9.1 HB3 LEU 96 - HA ALA 115 far 0 86 0 - 8.7-9.1 Violated in 0 structures by 0.00 A. Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 1 out of 2 assignments used, quality = 0.92: QD1 LEU 62 + HA ALA 116 OK 92 92 100 100 3.4-4.1 1619/2.1=95, 978/3.0=68, ~1618=63, 2.1/3886=56...(12) QD1 LEU 62 - HA ALA 115 far 0 84 0 - 5.8-6.4 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 2 assignments used, quality = 0.97: QD2 LEU 62 + HA ALA 116 OK 97 97 100 100 4.7-5.4 2.1/3885=93, ~1619=88, 2314/3.0=78, 1618/2.1=77...(9) QD2 LEU 62 - HA ALA 115 far 0 89 0 - 6.6-7.1 Violated in 0 structures by 0.00 A. Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 1 out of 11 assignments used, quality = 0.98: HG3 PRO 109 + HA ALA 115 OK 98 98 100 100 2.1-4.0 1682/2.1=76, 3698/2.9=44, ~3686=42, ~1686=38...(18) HB2 LEU 62 - HA ALA 116 far 0 94 0 - 4.7-7.1 HG3 PRO 109 - HA ALA 116 far 0 92 0 - 6.7-8.1 HG LEU 89 - HA ALA 115 far 0 68 0 - 7.1-8.4 HG3 ARG 103 - HA ALA 115 far 0 93 0 - 7.3-11.3 HG3 ARG 123 - HA ALA 116 far 0 94 0 - 7.7-9.4 HB2 LEU 62 - HA ALA 115 far 0 100 0 - 8.3-10.5 HB2 ARG 108 - HA ALA 115 far 0 99 0 - 8.7-9.0 HG LEU 89 - HA ALA 116 far 0 61 0 - 9.1-10.6 HG3 ARG 103 - HA ALA 116 far 0 86 0 - 9.6-12.9 HG3 ARG 123 - HA ALA 115 far 0 100 0 - 9.9-12.0 Violated in 3 structures by 0.01 A. Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 1 out of 15 assignments used, quality = 0.92: HG LEU 118 + HA ALA 115 OK 92 92 100 100 2.1-2.3 2.1/3942=79, 2.1/3937=64, 3912/586=45, 3913/2.9=39...(13) HG LEU 118 - HA ALA 116 far 0 84 0 - 4.6-4.8 QB ALA 61 - HA ALA 116 far 0 61 0 - 5.6-5.9 HB2 LEU 93 - HA ALA 115 far 0 97 0 - 6.4-7.9 HB3 GLU 113 - HA ALA 116 far 0 95 0 - 7.1-7.6 HG LEU 122 - HA ALA 116 far 0 84 0 - 7.3-7.6 HG LEU 122 - HA ALA 115 far 0 92 0 - 7.5-7.9 HB3 GLU 113 - HA ALA 115 far 0 100 0 - 7.7-8.0 HB3 PRO 112 - HA ALA 116 far 0 89 0 - 7.7-8.3 HB3 PRO 112 - HA ALA 115 far 0 97 0 - 7.8-8.4 HB3 ARG 103 - HA ALA 115 far 0 100 0 - 7.9-8.9 HB2 LEU 93 - HA ALA 116 far 0 89 0 - 8.1-9.4 QB ALA 61 - HA ALA 115 far 0 68 0 - 9.0-9.3 HB2 LEU 65 - HA ALA 116 far 0 58 0 - 9.7-11.3 HB3 ARG 103 - HA ALA 116 far 0 95 0 - 9.8-10.4 Violated in 0 structures by 0.00 A. Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 2 out of 11 assignments used, quality = 0.92: HB3 PRO 58 + HA ALA 116 OK 81 82 100 99 2.6-2.9 1620/2.1=62, 1.8/2136=46, 170/117=45, ~2132=34...(12) HG2 PRO 109 + HA ALA 115 OK 57 92 63 99 2.1-4.0 1.8/3887=56, ~1682=39, ~3686=30, ~1686=27...(17) QB GLU 114 - HA ALA 115 far 0 76 0 - 3.8-3.8 QB GLN 59 - HA ALA 116 far 0 77 0 - 6.1-6.9 QB GLU 114 - HA ALA 116 far 0 68 0 - 6.7-6.8 HG2 PRO 109 - HA ALA 116 far 0 84 0 - 6.7-8.1 HB2 PRO 112 - HA ALA 116 far 0 93 0 - 6.9-7.4 HB3 PRO 58 - HA ALA 115 far 0 90 0 - 7.0-7.4 HB2 PRO 112 - HA ALA 115 far 0 99 0 - 7.8-8.2 QB GLN 105 - HA ALA 115 far 0 100 0 - 9.0-9.6 QB GLN 59 - HA ALA 115 far 0 85 0 - 10.0-10.7 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): 2 out of 8 assignments used, quality = 0.98: HG2 PRO 58 + HA ALA 116 OK 96 100 98 99 3.4-3.8 2.3/2136=57, ~1620=44, ~2138=41, 2.3/3889=40...(11) HB VAL 119 + HA ALA 116 OK 54 98 55 99 2.5-4.4 3960=62, 2.1/1759=62, 2.1/3959=47, 3968/624=39...(13) HB VAL 119 - HA ALA 115 far 0 92 0 - 4.9-6.8 HG3 GLU 114 - HA ALA 115 far 0 92 0 - 6.1-6.5 QG GLU 54 - HA ALA 116 far 0 100 0 - 7.4-9.4 HG2 PRO 58 - HA ALA 115 far 0 95 0 - 7.6-8.1 HG3 GLU 114 - HA ALA 116 far 0 98 0 - 8.3-8.5 HB2 LEU 89 - HA ALA 115 far 0 94 0 - 9.3-10.0 Violated in 0 structures by 0.00 A. Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 1 out of 8 assignments used, quality = 0.96: HZ PHE 92 + HA ALA 116 OK 96 96 100 100 1.9-2.3 117=93, 176/2.1=66, 168/2136=40, ~162=40...(17) HE22 GLN 59 - HA ALA 116 far 17 97 18 - 3.6-4.6 QD PHE 92 - HA ALA 116 far 0 93 0 - 4.6-4.8 QD PHE 92 - HA ALA 115 far 0 86 0 - 4.9-5.4 HZ PHE 92 - HA ALA 115 far 0 88 0 - 5.6-6.1 HE22 GLN 107 - HA ALA 115 far 0 95 0 - 5.6-7.4 HE22 GLN 59 - HA ALA 115 far 0 91 0 - 7.0-8.3 HE22 GLN 107 - HA ALA 116 far 0 100 0 - 9.1-10.4 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 2 assignments used, quality = 0.95: QE PHE 92 + HA ALA 116 OK 83 83 100 100 2.4-2.9 2.2/117=84, 1657/2.1=71, ~176=50, 156/2136=38...(16) QE PHE 92 + HA ALA 115 OK 73 75 100 97 3.8-4.2 1688/2.1=55, ~1687=52, ~145=39, 1657/5.0=38...(9) Violated in 0 structures by 0.00 A. Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 5 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 100 100 2.8-2.8 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 100 100 3.5-3.5 3.6=100 H GLN 59 - HA ALA 116 far 0 89 0 - 4.8-5.4 H GLN 59 - HA ALA 115 far 0 81 0 - 9.5-10.0 H GLN 101 - HA ALA 115 far 0 91 0 - 9.6-9.9 Violated in 0 structures by 0.00 A. Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 1 out of 6 assignments used, quality = 0.96: H LEU 118 + HA ALA 115 OK 96 97 100 100 3.4-3.6 586=96, 3921/3942=42, 3916/3937=37, 5.0/3888=36...(10) H LEU 118 - HA ALA 116 far 0 89 0 - 4.7-4.9 H GLU 114 - HA ALA 115 far 0 99 0 - 5.2-5.4 H GLU 114 - HA ALA 116 far 0 93 0 - 6.6-6.8 H ARG 123 - HA ALA 116 far 0 79 0 - 8.2-8.8 H ARG 123 - HA ALA 115 far 0 87 0 - 9.5-10.1 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 6 assignments used, quality = 0.98: H ALA 115 + HA ALA 115 OK 98 98 100 100 2.8-2.8 2.9=100 H ALA 115 - HA ALA 116 far 0 92 0 - 5.2-5.3 H GLY 121 - HA ALA 116 far 0 91 0 - 6.3-6.6 H VAL 104 - HA ALA 115 far 0 97 0 - 6.8-7.3 H GLY 121 - HA ALA 115 far 0 97 0 - 7.5-7.8 H VAL 104 - HA ALA 116 far 0 91 0 - 9.3-9.7 Violated in 0 structures by 0.00 A. Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.95: QB ALA 116 + HA ALA 117 OK 95 96 100 100 3.7-3.9 4.3=92, 1294/2.9=78, 856/868=42, ~1693=36...(8) QG2 THR 56 - HA GLU 53 far 3 70 5 - 4.3-4.7 QB ALA 116 - HA GLU 53 far 0 93 0 - 9.9-10.3 Violated in 0 structures by 0.00 A. Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 1 out of 7 assignments used, quality = 0.98: HB2 GLU 53 + HA GLU 53 OK 98 98 100 100 2.2-2.2 3.0=100 QB ARG 123 - HA GLU 53 far 0 98 0 - 6.8-9.5 QB ARG 123 - HA ALA 117 far 0 100 0 - 7.4-8.8 HB2 PRO 109 - HA ALA 117 far 0 93 0 - 7.8-8.0 HB3 GLU 60 - HA GLU 53 far 0 60 0 - 8.4-10.2 HB3 PRO 126 - HA GLU 53 far 0 98 0 - 8.8-21.3 HB VAL 104 - HA ALA 117 far 0 97 0 - 9.1-9.6 Violated in 0 structures by 0.00 A. Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 1 out of 1 assignment used, quality = 0.58: HB3 ASP 120 + HA ALA 117 OK 58 60 100 97 3.3-3.7 1.8/3900=77, 1485=53, 4.1/625=36, ~1490=28...(7) Violated in 2 structures by 0.00 A. Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 1 out of 2 assignments used, quality = 0.99: HB2 ASP 120 + HA ALA 117 OK 99 100 100 99 3.1-3.5 1492=91, 1.8/3899=69, 1496/625=39, 1490/2.1=32...(7) QB TYR 52 - HA GLU 53 far 0 79 0 - 4.7-4.7 Violated in 1 structures by 0.00 A. Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 1 out of 2 assignments used, quality = 0.52: HG2 GLN 64 + QB ALA 63 OK 52 54 100 97 2.9-3.1 2339/3.6=59, 895/2.9=42, 1337/4.9=40, 3.5/917=30...(9) HB3 ASP 120 - QB ALA 117 far 2 78 3 - 4.4-4.9 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 2 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 100 100 2.8-2.9 2.9=100 H ALA 61 - HA GLU 53 far 0 67 0 - 7.6-8.2 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 1 assignment used, quality = 0.00: HE21 GLN 71 + QB ALA 63 far 0 61 0 - 7.3-9.3 Violated in 20 structures by 5.76 A. Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.53 A increased from 3.32 A): 2 out of 2 assignments used, quality = 0.99: H ASP 120 + HA ALA 117 OK 90 96 100 93 3.5-3.7 625=54, 1496/1492=47, 1494/1485=47, 624/5.4=22...(8) H ALA 55 + HA GLU 53 OK 88 100 100 88 3.4-3.5 810/3.0=37, 4.7/718=34, 808/5.5=24, 156=22...(8) 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): 1 out of 4 assignments used, quality = 0.87: H GLY 121 + HB2 LEU 118 OK 87 87 100 100 5.3-5.5 1857/3.0=92, 3909/1.8=50, 1320/5.5=44, 621/6.1=43...(8) H VAL 104 - HB2 LEU 118 far 0 87 0 - 6.6-7.3 H ALA 115 - HB2 LEU 118 far 0 100 0 - 6.8-7.0 H GLY 128 - HB2 LEU 118 far 0 99 0 - 8.1-21.2 Violated in 12 structures by 0.03 A. Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: Violated in 20 structures by 3.24 A. Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 5.33 A increased from 4.73 A): 2 out of 6 assignments used, quality = 0.95: H GLY 121 + HB3 LEU 118 OK 87 87 100 100 4.9-5.2 1857/3.0=89, 3907/1.8=78, 1320/5.5=42, 1318/4017=40...(9) H VAL 104 + HB3 LEU 118 OK 61 87 73 98 5.1-5.8 3.0/3586=79, 3922/3.1=55, ~3941=52, ~3938=45 H ARG 70 -?HB3 LEU 73 far 7 47 15 - 4.6-7.2 H ALA 115 - HB3 LEU 118 far 0 100 0 - 7.1-7.3 H GLY 128 - HB3 LEU 118 far 0 99 0 - 8.4-20.3 Violated in 0 structures by 0.00 A. Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 0 out of 5 assignments used, quality = 0.00: HA ARG 108 + HG LEU 118 far 0 87 0 - 7.4-7.9 HA LEU 122 + HG LEU 118 far 0 95 0 - 8.2-8.6 HB2 SER 111 + HG LEU 118 far 0 96 0 - 8.6-10.1 HA ARG 123 + HG LEU 118 far 0 60 0 - 9.0-10.2 HA2 GLY 110 + HG LEU 118 far 0 89 0 - 9.6-10.0 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 1 assignment used, quality = 0.00: H LEU 122 + HG LEU 118 far 0 96 0 - 6.0-6.2 Violated in 20 structures by 2.21 A. Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + HG LEU 118 OK 99 99 100 100 1.7-1.9 3916/2.1=71, 3921/2.1=67, 1303/3.0=60, 2.9/528=56...(16) H GLU 114 - HG LEU 118 far 0 97 0 - 6.7-6.9 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 3 assignments used, quality = 0.99: H ALA 115 + HG LEU 118 OK 99 99 100 100 4.5-4.7 3917/2.1=89, 2.9/3888=76, 565/974=63, ~3942=57...(11) H GLY 121 - HG LEU 118 far 0 97 0 - 5.5-5.6 H VAL 104 - HG LEU 118 far 0 97 0 - 6.5-7.0 Violated in 2 structures by 0.00 A. Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 5.49 A increased from 4.62 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD2 LEU 118 OK 100 100 100 100 3.7-5.2 1244/2.1=99, 2.3/3934=98, 1.7/3915=95, 4.0/3933=83...(10) QD PHE 92 - QD2 LEU 118 far 0 87 0 - 6.2-6.6 HE22 GLN 59 - QD2 LEU 118 far 0 93 0 - 6.3-7.5 HZ PHE 92 - QD2 LEU 118 far 0 99 0 - 6.5-6.8 Violated in 0 structures by 0.00 A. Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 0.95: HE21 GLN 107 + QD2 LEU 118 OK 95 100 95 100 2.9-5.1 2.3/3934=87, ~1244=68, 4.0/3933=67, 1.7/3914=60...(14) H GLN 107 - QD2 LEU 118 far 0 85 0 - 5.0-5.6 H SER 111 - QD2 LEU 118 far 0 65 0 - 5.1-5.3 Violated in 5 structures by 0.07 A. Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD2 LEU 118 OK 99 99 100 100 1.9-2.2 3921/2.1=64, 3912/2.1=64, 2.9/887=57, 1305=55...(12) H GLU 114 - QD2 LEU 118 far 0 97 0 - 4.9-5.2 Violated in 0 structures by 0.00 A. Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 1 out of 4 assignments used, quality = 0.99: H ALA 115 + QD2 LEU 118 OK 99 99 100 100 3.3-3.5 1286=75, 2.9/3937=65, 3913/2.1=55, 1283/3685=55...(20) H GLY 121 - QD2 LEU 118 far 0 97 0 - 5.7-5.9 H VAL 104 - QD2 LEU 118 far 0 97 0 - 6.3-6.6 H GLY 128 - QD2 LEU 118 far 0 92 0 - 8.7-19.7 Violated in 0 structures by 0.00 A. Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 1 out of 4 assignments used, quality = 1.00: HE22 GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.0-3.6 2.3/3936=94, 4.0/3935=72, 3914/2.1=69, 488/3941=68...(14) QD PHE 92 - QD1 LEU 118 far 13 87 15 - 5.2-5.7 HZ PHE 92 - QD1 LEU 118 far 0 99 0 - 5.5-6.2 HE22 GLN 59 - QD1 LEU 118 far 0 93 0 - 7.2-8.5 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 3 assignments used, quality = 1.00: HE21 GLN 107 + QD1 LEU 118 OK 100 100 100 100 1.9-3.6 2.3/3936=85, 3915/2.1=73, 1.7/3919=67, 4.0/3935=61...(13) H GLN 107 + QD1 LEU 118 OK 84 85 100 99 3.9-4.4 3.2/3935=72, 1232/3936=57, ~3933=47, 528/3941=38...(9) H SER 111 - QD1 LEU 118 far 0 65 0 - 5.7-6.0 Violated in 0 structures by 0.00 A. Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 1 out of 2 assignments used, quality = 0.99: H LEU 118 + QD1 LEU 118 OK 99 99 100 100 3.5-3.6 3916/2.1=72, 3912/2.1=69, 531/1313=60, 1303/3.1=58...(13) H GLU 114 - QD1 LEU 118 far 0 97 0 - 6.4-6.6 Violated in 0 structures by 0.00 A. Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 2 out of 4 assignments used, quality = 0.91: H VAL 104 + QD1 LEU 118 OK 88 100 100 88 3.7-4.1 3.0/3941=67, ~3938=32, ~3586=24, 4.0/3930=16 H ALA 115 + QD1 LEU 118 OK 27 90 30 100 4.3-4.5 2.9/3942=74, 3917/2.1=70, 3913/2.1=54, ~3937=38...(16) H GLY 121 - QD1 LEU 118 far 0 100 0 - 5.7-6.1 H GLY 128 - QD1 LEU 118 far 0 76 0 - 8.7-18.6 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 2 assignments used, quality = 0.00: H LEU 93 + QD1 LEU 118 far 0 100 0 - 7.0-7.7 H LEU 62 + QD1 LEU 118 far 0 97 0 - 9.7-10.8 Violated in 20 structures by 2.95 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 = 0.99: HA PRO 109 + QD1 LEU 118 OK 99 100 100 99 4.3-4.5 3.6/3940=69, ~3685=61, ~3689=44, 2.3/3689=24...(13) HA PRO 126 - QD1 LEU 118 far 0 83 0 - 8.7-16.3 Violated in 0 structures by 0.00 A. Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 2 out of 5 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 100 100 2.1-2.1 2.1=100 QD1 LEU 93 - HG LEU 118 far 0 100 0 - 6.0-6.5 HB3 LEU 96 - HG LEU 118 far 0 93 0 - 8.9-9.4 QG1 VAL 88 - HG LEU 118 far 0 65 0 - 9.7-10.1 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 6 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 QG2 ILE 100 - HG LEU 118 far 0 90 0 - 5.0-5.4 QD1 LEU 93 - HG LEU 118 far 0 85 0 - 6.0-6.5 HB3 LEU 96 - HG LEU 118 far 0 100 0 - 8.9-9.4 QG1 VAL 88 - HG LEU 118 far 0 98 0 - 9.7-10.1 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 1 assignment used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 100 100 2.7-2.7 3.0=100 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 2 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 100 100 1.9-2.1 3.1=100 QB ALA 102 - QD1 LEU 118 far 0 81 0 - 7.1-7.5 Violated in 0 structures by 0.00 A. Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 1 out of 8 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 100 100 2.1-2.1 2.1=100 HB VAL 104 - QD2 LEU 118 far 0 65 0 - 3.9-5.0 HG LEU 122 - QD2 LEU 118 far 0 100 0 - 6.4-6.6 HB3 ARG 103 - QD2 LEU 118 far 0 78 0 - 6.4-7.7 HB3 GLU 113 - QD2 LEU 118 far 0 83 0 - 6.8-7.1 HB2 LEU 93 - QD2 LEU 118 far 0 99 0 - 7.4-8.6 HB3 GLU 125 - QD2 LEU 118 far 0 100 0 - 9.8-14.5 HB3 GLN 101 - QD2 LEU 118 far 0 96 0 - 9.9-10.7 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 8 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 31 65 100 48 1.9-2.4 3.0/3941=27, 4.0/3922=14, ~3938=11, ~3586=7 HB3 ARG 103 - QD1 LEU 118 far 0 78 0 - 4.2-5.3 HG LEU 122 - QD1 LEU 118 far 0 100 0 - 4.6-5.2 HB2 LEU 93 - QD1 LEU 118 far 0 99 0 - 6.0-7.2 HB3 GLN 101 - QD1 LEU 118 far 0 96 0 - 7.5-8.2 HB3 GLU 125 - QD1 LEU 118 far 0 100 0 - 8.3-13.1 HB3 GLU 113 - QD1 LEU 118 far 0 83 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 9 assignments used, quality = 0.99: HB2 LEU 118 + QD1 LEU 118 OK 99 100 100 99 2.7-2.8 3.1=92, 1303/3921=33, 4.6/1313=23, ~887=19...(8) HG2 PRO 109 + QD1 LEU 118 OK 40 92 48 91 2.1-4.0 2.3/3940=40, ~3685=24, 3.8/3924=21, ~3689=18...(16) QB GLU 114 - QD1 LEU 118 far 0 99 0 - 4.4-4.6 QB GLN 105 - QD1 LEU 118 far 0 68 0 - 6.0-6.4 HG3 PRO 97 - QD1 LEU 118 far 0 81 0 - 8.3-9.7 HB2 PRO 112 - QD1 LEU 118 far 0 76 0 - 8.5-8.9 QG GLU 90 - QD1 LEU 118 far 0 85 0 - 9.6-10.9 QB GLN 59 - QD1 LEU 118 far 0 97 0 - 9.6-10.3 QB GLU 85 - QD1 LEU 118 far 0 100 0 - 9.7-10.3 Violated in 0 structures by 0.00 A. Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 3 out of 6 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 100 100 2.1-2.2 3.1=100 QB GLU 114 + QD2 LEU 118 OK 85 95 100 90 2.7-3.0 4.0/3917=31, 3880=28, 2.5/3882=28, 1292/1297=22...(11) HG2 PRO 109 + QD2 LEU 118 OK 38 81 48 98 2.8-4.3 2.3/3685=53, 2.3/3689=43, 2.3/3939=30, ~3940=29...(18) HB2 PRO 112 - QD2 LEU 118 far 0 60 0 - 8.3-8.6 QB GLU 85 - QD2 LEU 118 far 0 100 0 - 9.2-9.7 QB GLN 59 - QD2 LEU 118 far 0 89 0 - 9.2-9.8 Violated in 0 structures by 0.00 A. Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.75 A increased from 3.53 A): 1 out of 3 assignments used, quality = 0.99: QB GLN 107 + QD2 LEU 118 OK 99 100 100 99 2.6-3.6 2.1/3934=65, 3935/2.1=63, 3615=52, ~3936=40...(15) QG GLU 125 - QD2 LEU 118 far 0 100 0 - 9.0-14.7 HB2 PRO 126 - QD2 LEU 118 far 0 97 0 - 9.2-18.1 Violated in 2 structures by 0.01 A. Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.95 A increased from 3.71 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD2 LEU 118 OK 100 100 100 100 2.0-3.8 2.1/3933=75, 3936/2.1=71, 2.3/3915=51, 3618=48...(15) HG2 GLU 113 - QD2 LEU 118 far 0 65 0 - 8.1-8.9 HG3 GLN 59 - QD2 LEU 118 far 0 97 0 - 8.2-9.6 Violated in 0 structures by 0.00 A. Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 4.01 A increased from 3.38 A): 1 out of 4 assignments used, quality = 1.00: QB GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.4-4.0 3933/2.1=77, 2.1/3936=73, ~3934=46, 3615=46...(15) QG GLU 125 - QD1 LEU 118 far 0 100 0 - 8.2-13.3 HG2 PRO 97 - QD1 LEU 118 far 0 87 0 - 8.3-9.5 HB2 PRO 126 - QD1 LEU 118 far 0 97 0 - 8.4-17.4 Violated in 4 structures by 0.02 A. Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.93 A increased from 3.70 A): 1 out of 3 assignments used, quality = 1.00: QG GLN 107 + QD1 LEU 118 OK 100 100 100 100 2.2-4.2 3934/2.1=70, 2.1/3935=69, 3618=50, ~3933=46...(17) HG3 GLN 59 - QD1 LEU 118 far 0 97 0 - 8.9-10.2 HG2 GLU 113 - QD1 LEU 118 far 0 65 0 - 9.5-10.0 Violated in 3 structures by 0.02 A. Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 1 out of 9 assignments used, quality = 0.93: HA ALA 115 + QD2 LEU 118 OK 93 93 100 100 1.9-2.0 3942/2.1=80, 3888/2.1=65, 2.9/3917=54, 586/3916=51...(18) HA ALA 116 - QD2 LEU 118 far 0 68 0 - 5.4-5.5 QA GLY 121 - QD2 LEU 118 far 0 68 0 - 6.0-6.3 HA PRO 112 - QD2 LEU 118 far 0 60 0 - 6.4-6.9 QA GLY 106 - QD2 LEU 118 far 0 100 0 - 6.7-7.4 HA GLN 105 - QD2 LEU 118 far 0 76 0 - 6.8-7.6 HA LEU 89 - QD2 LEU 118 far 0 92 0 - 8.3-8.6 HA GLN 59 - QD2 LEU 118 far 0 100 0 - 8.9-9.5 QA GLY 127 - QD2 LEU 118 far 0 89 0 - 9.1-17.9 Violated in 0 structures by 0.00 A. Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 4.71 A increased from 3.96 A): 1 out of 7 assignments used, quality = 0.87: HA VAL 104 + QD2 LEU 118 OK 87 89 100 98 4.1-4.5 3586/3.1=56, 3941/2.1=52, 3588/3934=49, 489/3915=42...(8) QA GLY 128 - QD2 LEU 118 far 0 73 0 - 6.2-18.6 HA GLU 113 - QD2 LEU 118 far 0 90 0 - 6.7-6.8 HA3 GLY 110 - QD2 LEU 118 far 0 100 0 - 6.8-7.1 HD3 PRO 112 - QD2 LEU 118 far 0 99 0 - 8.3-8.6 HD3 PRO 58 - QD2 LEU 118 far 0 100 0 - 9.4-9.7 HD2 PRO 126 - QD2 LEU 118 far 0 99 0 - 9.5-15.6 Violated in 0 structures by 0.00 A. Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.89 A increased from 4.35 A): 1 out of 1 assignment used, quality = 0.76: HD2 PRO 109 + QD2 LEU 118 OK 76 76 100 100 4.4-4.8 3940/2.1=94, 3.0/3685=85, 3.0/3689=59, 1.8/3670=47...(17) Violated in 2 structures by 0.00 A. Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.89 A increased from 3.66 A): 1 out of 1 assignment used, quality = 0.75: HD2 PRO 109 + QD1 LEU 118 OK 75 76 100 99 3.3-3.9 3939/2.1=47, 3.6/3924=41, ~3685=35, 3675=34...(18) Violated in 4 structures by 0.01 A. Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 1 out of 8 assignments used, quality = 0.91: HA VAL 104 + QD1 LEU 118 OK 91 99 100 92 1.9-2.4 3.0/3922=38, 3586/3.1=38, 3588/3936=34, 488/3919=26...(9) HA3 GLY 110 - QD1 LEU 118 far 0 63 0 - 7.3-7.6 HA GLU 113 - QD1 LEU 118 far 0 99 0 - 7.7-7.9 HD3 PRO 112 - QD1 LEU 118 far 0 92 0 - 8.6-9.1 HD2 PRO 97 - QD1 LEU 118 far 0 65 0 - 8.9-9.4 HA2 GLY 94 - QD1 LEU 118 far 0 100 0 - 8.9-9.8 HD3 PRO 58 - QD1 LEU 118 far 0 73 0 - 9.1-9.7 HA LEU 62 - QD1 LEU 118 far 0 97 0 - 9.9-11.2 Violated in 0 structures by 0.00 A. Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 1 out of 7 assignments used, quality = 0.97: HA ALA 115 + QD1 LEU 118 OK 97 99 100 98 2.0-2.2 3937/2.1=53, 3888/2.1=53, 586/3921=37, ~1681=23...(15) HA ALA 116 - QD1 LEU 118 far 0 83 0 - 5.1-5.4 HA GLN 105 - QD1 LEU 118 far 0 60 0 - 5.2-5.9 QA GLY 106 - QD1 LEU 118 far 0 99 0 - 5.5-6.1 HA LEU 89 - QD1 LEU 118 far 0 98 0 - 7.8-8.3 QA GLY 127 - QD1 LEU 118 far 0 76 0 - 8.4-16.9 HA GLN 59 - QD1 LEU 118 far 0 97 0 - 9.2-10.0 Violated in 0 structures by 0.00 A. Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.70 A increased from 4.42 A): 1 out of 1 assignment used, quality = 0.97: HA VAL 119 + HG LEU 118 OK 97 100 100 97 4.5-4.7 ~1313=54, 5.3/528=49, ~1311=42, ~1310=38...(8) Violated in 1 structures by 0.00 A. Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 0 out of 5 assignments used, quality = 0.00: HB3 ARG 103 + HA VAL 119 far 0 85 0 - 4.9-5.8 HG LEU 96 + HA VAL 119 far 0 76 0 - 5.4-7.2 HB2 ARG 124 + HA VAL 119 far 0 100 0 - 8.2-10.6 QB ALA 61 + HA VAL 119 far 0 100 0 - 8.4-9.1 HB3 PRO 109 + HA VAL 119 far 0 97 0 - 9.4-9.9 Violated in 20 structures by 1.17 A. Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 5.19 A increased from 4.61 A): 2 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HA VAL 119 OK 99 99 100 100 3.8-5.0 1879=97, 1.8/1882=94, 3.1/4006=93, 3.0/4002=85...(8) HG12 ILE 100 + HA VAL 119 OK 37 100 38 100 5.2-5.7 2.1/2730=83, 3953/3958=80, 3468/3947=52, ~1610=48...(7) 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 7 assignments used, quality = 0.98: QG2 ILE 100 + HA VAL 119 OK 83 100 100 83 2.3-2.6 1610/3.2=48, 3.0/2730=28, 1609/3947=25, 3465/3948=19...(7) QD1 LEU 122 + HA VAL 119 OK 58 63 100 92 1.9-2.4 4006=51, 2.1/4002=41, 3.1/1882=30, 4.8/616=24...(8) QD1 ILE 100 + HA VAL 119 OK 56 89 100 63 2.8-3.3 2730=30, ~3953=17, 3472/3948=15, ~1610=13...(6) QD2 LEU 122 + HA VAL 119 OK 53 60 95 92 3.0-3.3 2.1/4006=59, 2.1/4002=41, 3.1/1882=30, 4.8/616=24...(8) QQG VAL 104 - HA VAL 119 far 0 71 0 - 3.7-5.3 QD2 LEU 118 - HA VAL 119 far 0 87 0 - 5.7-5.8 HB3 LEU 96 - HA VAL 119 far 0 76 0 - 6.7-7.6 Violated in 0 structures by 0.00 A. Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + HA VAL 119 OK 99 99 100 100 4.0-4.6 3319/3958=89, 1754/3.2=79, 2.1/3948=65, 1314/3.0=60...(12) Violated in 0 structures by 0.00 A. Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.50 A increased from 5.42 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + HA VAL 119 OK 99 99 100 100 4.2-5.5 1744/3958=96, 1753/3.2=91, 2.1/3947=89, ~3951=71...(12) Violated in 2 structures by 0.00 A. Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QG1 VAL 119 OK 100 100 100 100 1.9-2.6 1744=92, 2.1/3951=67, 1753/2.1=55, 2.1/3952=51...(15) 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 1 assignment used, quality = 0.00: QD2 LEU 62 + QG1 VAL 119 far 0 100 0 - 5.6-6.4 Violated in 20 structures by 1.83 A. Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 96 + QG1 VAL 119 OK 99 99 100 100 1.8-1.9 3319=87, 2.1/3949=62, 2.1/3952=48, 165/163=35...(14) Violated in 0 structures by 0.00 A. Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.85 A increased from 3.43 A): 1 out of 3 assignments used, quality = 0.85: HG LEU 96 + QG1 VAL 119 OK 85 85 100 100 2.8-3.8 2.1/3951=84, 2.1/3949=82, ~1753=44, ~1754=42...(8) HB2 LEU 122 - QG1 VAL 119 far 5 99 5 - 3.9-5.6 HG2 ARG 103 - QG1 VAL 119 far 0 78 0 - 5.3-6.7 Violated in 0 structures by 0.00 A. Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 4.39 A increased from 3.90 A): 1 out of 3 assignments used, quality = 0.97: HG12 ILE 100 + QG1 VAL 119 OK 97 100 100 97 4.1-4.3 3468/3951=56, 3.2/1610=52, 3469/3949=50, ~2730=37...(9) HB3 LEU 122 - QG1 VAL 119 far 0 99 0 - 4.9-6.2 QB ALA 63 - QG1 VAL 119 far 0 63 0 - 8.7-10.3 Violated in 0 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): 3 out of 10 assignments used, quality = 0.97: HG LEU 122 + QG2 VAL 119 OK 82 87 95 99 3.5-4.7 4002/3.2=64, ~4006=53, 3988/3978=46, ~1882=36...(13) QB ARG 123 + QG2 VAL 119 OK 72 81 93 97 2.9-5.2 2.2/4025=91, 5.9/3978=35, 4031/1761=34, ~4028=17 HG LEU 118 + QG2 VAL 119 OK 37 87 45 94 3.4-5.4 3943/3.2=56, 5.3/3979=49, 888/6.1=34, 3912/6.6=30...(7) HB VAL 104 - QG2 VAL 119 far 0 95 0 - 5.4-5.9 HB3 GLU 125 - QG2 VAL 119 far 0 89 0 - 7.3-11.5 HB3 PRO 126 - QG2 VAL 119 far 0 60 0 - 7.4-14.6 HB2 LEU 93 - QG2 VAL 119 far 0 78 0 - 7.4-8.6 HB3 GLN 101 - QG2 VAL 119 far 0 100 0 - 7.9-9.8 HB2 GLU 53 - QG2 VAL 119 far 0 81 0 - 8.4-10.0 HB2 LEU 65 - QG2 VAL 119 far 0 99 0 - 9.5-11.5 Violated in 0 structures by 0.00 A. Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 0 out of 3 assignments used, quality = 0.00: HG LEU 96 + QG2 VAL 119 far 15 85 18 - 3.7-5.2 HB2 LEU 122 + QG2 VAL 119 far 2 99 3 - 3.5-6.4 HG2 ARG 103 + QG2 VAL 119 far 0 78 0 - 6.4-8.4 Violated in 18 structures by 0.59 A. Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 2 out of 2 assignments used, quality = 0.94: HB2 ASP 120 + QG2 VAL 119 OK 89 89 100 100 2.8-4.0 1491=84, 804/806=81, 3.0/1761=78, 1.8/1488=73...(11) QB TYR 52 + QG2 VAL 119 OK 45 100 45 99 4.7-5.8 2.1/250=92, 3.9/238=69, 1749/1753=66, 7.7/1758=7 Violated in 0 structures by 0.00 A. Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 99 100 100 100 2.1-2.3 3.2=93, 3.0/3969=51, 3.6/807=29, 3947/3319=22...(15) Violated in 0 structures by 0.00 A. Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 2 out of 4 assignments used, quality = 0.99: HA ALA 116 + QG1 VAL 119 OK 97 98 100 99 2.9-3.4 1759/2.1=58, 3883=49, 3960/2.1=48, 3892/3972=44...(14) HA ALA 115 + QG1 VAL 119 OK 55 81 88 78 3.5-4.0 3883=39, 584/1312=18, 3893/163=15, 5.4/3883=14...(9) HA LEU 89 - QG1 VAL 119 far 0 83 0 - 7.6-7.9 HD2 PRO 98 - QG1 VAL 119 far 0 87 0 - 8.8-9.0 Violated in 0 structures by 0.00 A. Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 4.45 A increased from 3.56 A): 1 out of 3 assignments used, quality = 0.98: HA ALA 116 + HB VAL 119 OK 98 98 100 100 2.5-4.4 1759/2.1=82, 3959/2.1=57, 624/3968=53, 3892/3966=49...(13) HA ALA 115 - HB VAL 119 far 0 81 0 - 4.9-6.8 HA LEU 89 - HB VAL 119 far 0 83 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 0 assignments used, quality = 0.00: Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 1 out of 2 assignments used, quality = 1.00: H LEU 122 + HA VAL 119 OK 100 100 100 100 3.1-3.6 616=99, 3995/4006=80, 1324/4002=76, 592/621=66...(13) HE21 GLN 101 - HA VAL 119 far 0 60 0 - 8.8-10.4 Violated in 0 structures by 0.00 A. Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 100 100 2.8-2.8 3.0=100 Violated in 0 structures by 0.00 A. Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 1 out of 1 assignment used, quality = 0.95: H ASP 120 + HA VAL 119 OK 95 95 100 100 3.5-3.6 3.6=100 Violated in 0 structures by 0.00 A. Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 1 out of 4 assignments used, quality = 0.99: HZ PHE 92 + HB VAL 119 OK 99 99 100 100 2.8-4.3 174/2.1=95, 181/2.1=91, ~163=64, ~3973=63...(13) HE22 GLN 59 - HB VAL 119 far 0 90 0 - 5.3-7.9 QD PHE 92 - HB VAL 119 far 0 83 0 - 5.6-6.7 HE22 GLN 107 - HB VAL 119 far 0 100 0 - 7.5-8.7 Violated in 0 structures by 0.00 A. Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.63 A increased from 3.41 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + HB VAL 119 OK 100 100 100 100 2.3-3.6 1312/2.1=81, 1309=79, 3979/2.1=61, 599/3968=47...(16) Violated in 0 structures by 0.00 A. Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 1 out of 2 assignments used, quality = 0.94: H ASP 120 + HB VAL 119 OK 94 95 100 99 2.5-3.7 806/2.1=67, 4.5=61, 3970/2.1=59, 599/3967=53...(12) H ALA 55 - HB VAL 119 far 0 100 0 - 8.8-11.2 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 2 assignments used, quality = 0.99: H VAL 119 + QG1 VAL 119 OK 99 99 100 100 2.3-2.7 1312=96, 3.0/3958=46, 3967/2.1=44, 3979/2.1=39...(17) H GLN 91 - QG1 VAL 119 far 0 99 0 - 9.6-9.8 Violated in 0 structures by 0.00 A. Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 4.18 A increased from 3.94 A): 1 out of 2 assignments used, quality = 0.95: H ASP 120 + QG1 VAL 119 OK 95 95 100 100 3.9-4.1 807=94, 3968/2.1=81, 3981/2.1=79, 599/3969=73...(14) H ALA 55 - QG1 VAL 119 far 0 100 0 - 8.9-9.8 Violated in 0 structures by 0.00 A. Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG1 VAL 119 OK 92 92 100 100 2.5-3.3 174=92, 2.2/163=66, 181/2.1=57, 3966/2.1=40...(16) QD PHE 92 - QG1 VAL 119 far 0 97 0 - 4.1-4.4 HE22 GLN 107 - QG1 VAL 119 far 0 99 0 - 5.2-6.0 H LEU 96 - QG1 VAL 119 far 0 63 0 - 5.8-6.3 HE22 GLN 59 - QG1 VAL 119 far 0 99 0 - 6.2-7.2 Violated in 0 structures by 0.00 A. Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.99: QE PHE 92 + QG1 VAL 119 OK 99 99 100 100 2.2-2.8 163=99, 2.2/174=69, 165/3951=48, 3977/2.1=45...(18) HD2 HIS 51 - QG1 VAL 119 far 0 85 0 - 8.7-9.5 Violated in 0 structures by 0.00 A. Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.96: QE TYR 52 + QG2 VAL 119 OK 96 96 100 100 2.4-3.6 238=94, 2.2/250=77, 240/1753=56, 3975/2.1=49...(15) 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 1 assignment used, quality = 0.96: QE TYR 52 + QG1 VAL 119 OK 96 96 100 100 3.2-4.3 3974/2.1=94, 240/3949=83, 109/163=78, 115/174=75...(11) Violated in 0 structures by 0.00 A. Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.92: HZ PHE 92 + QG2 VAL 119 OK 92 92 100 100 1.8-3.2 181=89, 3972/2.1=80, 2.2/3977=58, 3966/2.1=52...(17) HE22 GLN 59 - QG2 VAL 119 far 5 99 5 - 4.2-6.4 QD PHE 92 - QG2 VAL 119 far 0 97 0 - 4.5-5.5 H LEU 96 - QG2 VAL 119 far 0 63 0 - 6.8-7.8 HE22 GLN 107 - QG2 VAL 119 far 0 99 0 - 6.9-7.8 Violated in 0 structures by 0.00 A. Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 1 out of 3 assignments used, quality = 1.00: QE PHE 92 + QG2 VAL 119 OK 100 100 100 100 2.7-4.0 163/2.1=92, 2.2/181=85, 167/1753=61, ~174=61...(19) HD2 HIS 51 - QG2 VAL 119 far 0 97 0 - 8.2-9.9 QD PHE 50 - QG2 VAL 119 far 0 76 0 - 8.6-9.1 Violated in 0 structures by 0.00 A. Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QG2 VAL 119 OK 100 100 100 100 4.3-5.0 616/3.2=85, 1328/2.1=70, 594/806=66, 614/1761=54...(13) HE21 GLN 101 - QG2 VAL 119 far 0 60 0 - 7.7-8.8 HE21 GLN 64 - QG2 VAL 119 far 0 100 0 - 9.7-11.2 Violated in 0 structures by 0.00 A. Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.90 A increased from 3.67 A): 1 out of 1 assignment used, quality = 1.00: H VAL 119 + QG2 VAL 119 OK 100 100 100 100 1.9-3.7 4.0=91, 1312/2.1=89, 3967/2.1=76, 599/806=58...(19) 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 2 assignments used, quality = 0.95: H ASP 120 + QG2 VAL 119 OK 95 95 100 100 2.0-3.1 806=95, 3968/2.1=72, 3970/2.1=63, 2.9/1761=57...(15) H ALA 55 - QG2 VAL 119 far 0 100 0 - 7.0-8.8 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 4 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 100 100 2.8-2.8 2.5=100 HE21 GLN 59 - QA GLY 121 far 0 57 0 - 6.6-7.9 HE21 GLN 101 - QA GLY 106 far 0 39 0 - 8.8-11.1 H LEU 122 - QA GLY 106 far 0 70 0 - 9.5-11.0 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 3 assignments used, quality = 0.99: H GLY 121 + QA GLY 121 OK 99 99 100 100 2.2-2.3 2.5=100 H VAL 104 - QA GLY 106 far 0 69 0 - 5.6-5.9 H VAL 104 - QA GLY 121 far 0 99 0 - 9.4-10.0 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 1 assignment used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 100 100 2.9-2.9 3.0=100 Violated in 0 structures by 0.00 A. Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 1 out of 1 assignment used, quality = 0.98: H ARG 123 + HA LEU 122 OK 98 98 100 100 3.2-3.4 3.6=99, 603/3.0=58, 1302/564=44, 1884/3.0=29...(12) 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 2.2-2.6 1326=86, 1324/3.0=66, 1327/1.8=66, 3995/3.1=58...(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 1 assignment used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 100 100 100 100 3.5-3.7 1327=98, 1326/1.8=97, 1324/3.0=79, 3991/3.1=57...(16) Violated in 0 structures by 0.00 A. Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + HG LEU 122 OK 100 100 100 100 2.2-2.4 1324=99, 3995/2.1=77, 1326/3.0=74, 3991/2.1=68...(16) HE21 GLN 59 - HG LEU 122 far 0 57 0 - 8.5-9.9 HE21 GLN 101 - HG LEU 122 far 0 65 0 - 9.9-11.6 Violated in 0 structures by 0.00 A. Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 1 out of 2 assignments used, quality = 0.57: H ARG 123 + HG LEU 122 OK 57 60 95 100 2.6-3.2 593/1324=72, 3992/2.1=72, 3.6/563=57, 1881/3.0=48...(18) H LEU 118 - HG LEU 122 far 0 100 0 - 6.3-6.4 Violated in 2 structures by 0.06 A. Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 0 out of 1 assignment used, quality = 0.00: H GLY 128 + HG LEU 122 far 0 99 0 - 8.6-16.2 Violated in 20 structures by 8.15 A. Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 1 out of 3 assignments used, quality = 1.00: H LEU 122 + QD2 LEU 122 OK 100 100 100 100 3.6-3.8 1324/2.1=91, 3995/2.1=80, 1326/3.1=73, 3.0/565=65...(22) HE21 GLN 101 - QD2 LEU 122 far 0 65 0 - 7.7-9.2 HE21 GLN 59 - QD2 LEU 122 far 0 57 0 - 8.8-10.1 Violated in 2 structures by 0.03 A. Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 1 out of 4 assignments used, quality = 0.57: H ARG 123 + QD2 LEU 122 OK 57 60 95 100 3.0-3.6 2.9/934=84, 3989/2.1=72, 3.6/565=64, 5.0=60...(14) H GLN 82 - QD2 LEU 86 far 0 65 0 - 5.4-6.4 H LEU 118 - QD2 LEU 122 far 0 100 0 - 7.0-7.3 H GLU 114 - QD2 LEU 86 far 0 77 0 - 9.8-10.9 Violated in 2 structures by 0.05 A. Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.92: H ARG 103 + QD1 LEU 122 OK 92 99 100 93 4.0-4.6 3560/4007=55, 3078/2.1=34, 238/4005=32, 3566/3556=31...(8) H ILE 100 - QD1 LEU 122 far 5 100 5 - 4.7-5.8 Violated in 0 structures by 0.00 A. Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 1 out of 1 assignment used, quality = 0.97: H LEU 122 + QD1 LEU 122 OK 97 97 100 100 3.1-3.4 1324/2.1=75, 1326/4014=65, 3991/2.1=52, 1329=51...(19) Violated in 3 structures by 0.01 A. Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H GLY 128 + QD1 LEU 122 far 0 99 0 - 7.1-15.0 H ALA 115 + QD1 LEU 122 far 0 95 0 - 7.4-8.0 Violated in 20 structures by 3.35 A. Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 1 assignment used, quality = 0.00: H SER 79 + QD2 LEU 86 far 0 100 0 - 6.7-7.8 Violated in 20 structures by 3.18 A. Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 1 out of 2 assignments used, quality = 0.99: HB3 LEU 122 + HB2 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG12 ILE 100 - HB2 LEU 122 far 0 100 0 - 5.0-8.5 Violated in 0 structures by 0.00 A. Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 3 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 100 100 1.8-1.8 1.8=100 HG2 ARG 103 + HB3 LEU 122 OK 28 81 53 66 2.2-3.3 4012/3.1=23, ~4008=11, ~4007=11, ~3554=9...(12) HG LEU 96 - HB3 LEU 122 far 0 83 0 - 9.0-11.3 Violated in 0 structures by 0.00 A. Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 5 assignments used, quality = 0.99: HG LEU 122 + HB3 LEU 122 OK 98 98 100 100 3.0-3.0 3.0=100 HB3 ARG 103 + HB3 LEU 122 OK 25 65 48 80 3.3-4.9 4015/4013=21, 4011/3.1=19, ~4008=15, ~4007=15...(13) HB3 GLU 125 - HB3 LEU 122 far 15 99 15 - 2.8-9.5 HB VAL 104 - HB3 LEU 122 far 0 78 0 - 6.8-7.6 HG LEU 118 - HB3 LEU 122 far 0 98 0 - 7.5-8.0 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 2 assignments used, quality = 0.99: HB3 LEU 122 + HA LEU 122 OK 99 99 100 100 2.3-2.4 3.0=100 HG12 ILE 100 - HA LEU 122 far 0 100 0 - 7.2-9.3 Violated in 0 structures by 0.00 A. Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 1 out of 1 assignment used, quality = 0.99: HA VAL 119 + HG LEU 122 OK 99 100 100 100 2.0-2.2 4006/2.1=87, 616/1324=69, 1882/3.0=55, 1879/3.0=43...(10) Violated in 0 structures by 0.00 A. Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.95 A increased from 4.40 A): 1 out of 4 assignments used, quality = 0.78: QA GLY 121 + HG LEU 122 OK 78 78 100 100 4.5-5.0 2.5/1324=99, 3607=86, 2.5/1318=79, ~3995=68...(19) HA ALA 115 - HG LEU 122 far 0 87 0 - 7.5-7.9 QA GLY 127 - HG LEU 122 far 0 95 0 - 7.5-14.8 QA GLY 106 - HG LEU 122 far 0 100 0 - 8.6-10.0 Violated in 2 structures by 0.00 A. Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 5.01 A increased from 4.46 A): 1 out of 2 assignments used, quality = 0.96: HA LEU 118 + HG LEU 122 OK 96 100 100 96 4.8-5.0 3.0/4017=72, 619/1318=65, 5.3/4002=51, 6.1/3955=14 HA ARG 103 - HG LEU 122 far 0 96 0 - 6.8-7.7 Violated in 1 structures by 0.00 A. Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 1 out of 5 assignments used, quality = 0.68: HA ILE 100 + QD1 LEU 122 OK 68 96 100 71 2.3-3.3 425=20, 238/3994=18, 425/2.1=17, 3548/3555=16...(9) QA GLY 121 - QD1 LEU 122 far 0 78 0 - 4.9-5.1 HA GLN 105 - QD1 LEU 122 far 0 71 0 - 6.9-7.4 HA PRO 112 - QD1 LEU 122 far 0 85 0 - 9.3-10.0 HA PHE 92 - QD1 LEU 122 far 0 99 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 1 out of 1 assignment used, quality = 0.93: HA VAL 119 + QD1 LEU 122 OK 93 100 100 93 1.9-2.4 4002/2.1=48, 616/3995=41, 1882/3.1=35, 1879/4013=26...(10) Violated in 0 structures by 0.00 A. Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 1 out of 3 assignments used, quality = 0.99: QD ARG 103 + QD1 LEU 122 OK 99 100 100 99 2.7-3.5 4008/2.1=72, 3546=35, 3560/3994=35, ~4012=28...(20) HD3 PRO 97 - QD1 LEU 122 far 0 100 0 - 5.6-6.7 QD ARG 124 - QD1 LEU 122 far 0 87 0 - 6.3-9.6 Violated in 0 structures by 0.00 A. Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.84 A increased from 3.61 A): 1 out of 5 assignments used, quality = 0.98: QD ARG 103 + QD2 LEU 122 OK 98 100 100 98 2.5-3.9 4007/2.1=66, 2.5/4012=48, 2.5/4036=36, 3546=29...(16) QD ARG 124 - QD2 LEU 122 far 0 71 0 - 4.9-7.9 HD3 PRO 97 - QD2 LEU 122 far 0 97 0 - 5.7-5.9 HA LEU 73 - QD2 LEU 86 far 0 72 0 - 8.1-9.7 HD2 ARG 70 - QD2 LEU 86 far 0 62 0 - 9.4-13.1 Violated in 2 structures by 0.01 A. Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 1 out of 4 assignments used, quality = 0.99: HB3 LEU 122 + QD2 LEU 122 OK 99 99 100 100 2.0-2.1 3.1=100 HG12 ILE 100 - QD2 LEU 122 far 0 100 0 - 4.2-4.2 QG ARG 66 - QD2 LEU 86 far 0 66 0 - 9.5-11.6 Violated in 0 structures by 0.00 A. Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 11 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 45 83 68 81 2.4-3.4 3.3/4008=25, 3.0/4012=22, 4015/2.1=19, 3556=16...(12) HB3 GLU 125 - QD2 LEU 122 far 2 100 3 - 2.8-7.8 HB VAL 104 - QD2 LEU 122 far 0 60 0 - 4.8-5.5 HG LEU 118 - QD2 LEU 122 far 0 100 0 - 6.3-6.6 HB3 GLN 101 - QD2 LEU 122 far 0 93 0 - 6.8-8.0 HB3 GLU 81 - QD2 LEU 86 far 0 78 0 - 7.0-8.0 HB3 PRO 112 - QD2 LEU 86 far 0 42 0 - 7.2-8.4 HB2 LEU 65 - QD2 LEU 86 far 0 73 0 - 9.0-11.1 HB2 LEU 93 - QD2 LEU 122 far 0 99 0 - 9.2-10.7 HB2 LEU 93 - QD2 LEU 86 far 0 76 0 - 9.3-11.4 Violated in 0 structures by 0.00 A. Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 5 assignments used, quality = 0.74: HG2 ARG 103 + QD2 LEU 122 OK 56 65 100 85 1.9-2.6 2.5/4008=33, 1.8/4036=23, ~4007=18, 3555=16...(14) HB2 LEU 122 + QD2 LEU 122 OK 42 96 45 99 3.1-3.1 3.1=73, 4014/2.1=64, 3.0/565=34, ~4013=30...(15) HG LEU 96 - QD2 LEU 122 far 0 93 0 - 5.4-7.5 QB ARG 66 - QD2 LEU 86 far 0 78 0 - 7.8-10.0 HB2 LYS 80 - QD2 LEU 86 far 0 69 0 - 8.3-10.0 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 3 assignments used, quality = 1.00: HB3 LEU 122 + QD1 LEU 122 OK 100 100 100 100 2.5-2.6 3.1=86, 1.8/4014=78, 1327/3995=30, ~565=18...(16) HG12 ILE 100 - QD1 LEU 122 far 0 99 0 - 4.2-5.6 HB2 LEU 96 - QD1 LEU 122 far 0 71 0 - 6.7-7.3 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 4 assignments used, quality = 0.81: HB2 LEU 122 + QD1 LEU 122 OK 81 85 100 96 2.0-2.1 3.1=57, 1.8/4013=52, 1326/3995=30, 4012/2.1=22...(15) HG LEU 96 - QD1 LEU 122 far 0 99 0 - 5.3-7.3 HB3 PRO 109 - QD1 LEU 122 far 0 85 0 - 7.8-8.4 QB ALA 61 - QD1 LEU 122 far 0 68 0 - 8.6-9.4 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 7 assignments used, quality = 0.99: HG LEU 122 + QD1 LEU 122 OK 98 98 100 100 2.1-2.1 2.1=100 HB3 ARG 103 + QD1 LEU 122 OK 42 65 88 73 1.9-2.8 3.3/4007=18, 4011/2.1=14, 4.0/3994=12, 1.8/3543=10...(16) HB VAL 104 - QD1 LEU 122 far 0 78 0 - 3.2-3.6 HG LEU 118 - QD1 LEU 122 far 0 98 0 - 3.8-4.2 HB3 GLU 125 - QD1 LEU 122 far 0 99 0 - 4.9-9.4 HB3 GLN 101 - QD1 LEU 122 far 0 99 0 - 7.1-7.8 HB2 LEU 93 - QD1 LEU 122 far 0 95 0 - 8.0-9.4 Violated in 0 structures by 0.00 A. Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 1 out of 3 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 100 100 3.0-3.0 3.0=100 HG12 ILE 100 - HG LEU 122 far 0 99 0 - 5.8-6.3 HB2 LEU 96 - HG LEU 122 far 0 71 0 - 9.2-9.6 Violated in 0 structures by 0.00 A. Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.72 A increased from 4.19 A): 1 out of 2 assignments used, quality = 0.62: HB3 LEU 118 + HG LEU 122 OK 62 76 100 82 4.2-4.5 3.0/4004=60, 6.1/4002=37, 3909/1318=16, 6.5/3955=11 QB ALA 102 - HG LEU 122 far 0 100 0 - 8.2-8.8 Violated in 0 structures by 0.00 A. Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 100 100 2.1-2.1 2.1=100 QD1 ILE 100 - HG LEU 122 far 0 97 0 - 2.9-3.3 QQG VAL 104 - HG LEU 122 far 0 100 0 - 4.4-6.0 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 4 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 100 100 2.0-2.1 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 100 100 2.5-2.6 3.1=100 QD1 ILE 100 - HB3 LEU 122 far 4 89 5 - 1.9-4.8 QQG VAL 104 - HB3 LEU 122 far 0 98 0 - 5.5-6.8 Violated in 0 structures by 0.00 A. Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 3 out of 5 assignments used, quality = 1.00: QD1 ILE 100 + HA ARG 123 OK 96 100 100 97 2.3-3.9 3484=77, 2729/4.2=55, 4039/2.5=34, 631/3.9=21...(7) QD2 LEU 122 + HA ARG 123 OK 94 99 95 100 2.4-2.9 934=90, 1302/2.9=76, 564/5.3=42, ~3989=41...(14) QG2 ILE 100 + HA ARG 123 OK 23 71 48 67 4.2-5.4 3.0/3484=52, ~4039=19, 4039/2.5=9, 1675/6.3=8 QD1 LEU 122 - HA ARG 123 far 0 99 0 - 4.9-5.4 QQG VAL 104 - HA ARG 123 far 0 100 0 - 6.7-8.8 Violated in 0 structures by 0.00 A. Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 1 out of 3 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 100 100 2.1-2.5 2.5=100 HG3 ARG 103 - QD ARG 123 far 0 98 0 - 8.3-10.5 HB2 LEU 62 - QD ARG 123 far 0 100 0 - 8.8-11.4 Violated in 0 structures by 0.00 A. Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 5 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 100 100 2.2-2.4 2.5=100 HB2 LEU 122 - QD ARG 123 far 0 78 0 - 4.8-8.1 HB3 ARG 124 - QD ARG 123 far 0 65 0 - 5.4-8.3 HB ILE 100 - QD ARG 123 far 0 97 0 - 6.1-7.6 HG2 ARG 103 - QD ARG 123 far 0 99 0 - 7.3-9.2 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 6 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 100 100 2.0-2.5 2.2=100 HB3 PRO 126 - QD ARG 123 far 0 98 0 - 5.9-13.3 HB2 GLU 53 - QD ARG 123 far 0 100 0 - 7.9-9.4 HB2 ARG 103 - QD ARG 123 far 0 76 0 - 8.0-10.0 HB VAL 104 - QD ARG 123 far 0 99 0 - 8.3-9.8 HB3 GLN 101 - QD ARG 123 far 0 78 0 - 10.0-12.6 Violated in 0 structures by 0.00 A. Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.85 A increased from 3.62 A): 1 out of 1 assignment used, quality = 0.96: QG2 VAL 119 + QD ARG 123 OK 96 99 100 97 2.4-3.7 1756=75, 1761/4027=46, 238/4040=31, 806/4042=31...(9) Violated in 0 structures by 0.00 A. Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 1 out of 4 assignments used, quality = 0.96: QD1 ILE 100 + QD ARG 123 OK 96 97 100 100 2.6-4.1 2729=97, 3484/4.2=41, 3485/4040=36, 4039/2.2=28...(9) QD2 LEU 122 - QD ARG 123 far 10 100 10 - 3.9-5.4 QD1 LEU 122 - QD ARG 123 far 0 100 0 - 5.1-6.6 QQG VAL 104 - QD ARG 123 far 0 100 0 - 6.9-8.3 Violated in 1 structures by 0.00 A. Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 1 out of 2 assignments used, quality = 0.93: HA ASP 120 + QD ARG 123 OK 93 98 100 95 1.9-3.8 4031/2.2=49, 4035/2.5=43, 1761/4025=38, 4032/2.5=37...(8) HA GLU 125 - QD ARG 123 far 0 89 0 - 5.9-9.8 Violated in 4 structures by 0.02 A. Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 3 out of 4 assignments used, quality = 0.86: QG GLU 54 + QD ARG 123 OK 58 100 100 58 1.9-3.8 3876/2729=35, 231/4040=35 HG2 PRO 58 + QD ARG 123 OK 46 100 78 59 3.4-4.8 1755/4025=31, 2179/4040=26, 805/4042=19 HB VAL 119 + QD ARG 123 OK 40 99 45 89 3.0-5.6 2.1/4025=75, 4.5/4042=31, 6.2/4027=27, ~3955=14 HG2 PRO 97 - QD ARG 123 far 0 81 0 - 5.9-7.7 Violated in 0 structures by 0.00 A. Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 1 out of 1 assignment used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 100 100 2.0-2.5 2.2=100 Violated in 0 structures by 0.00 A. Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 1 out of 2 assignments used, quality = 0.99: HA ASP 120 + QB ARG 123 OK 99 100 100 99 2.3-4.0 4027/2.2=74, 4035/2.5=63, 610/3.4=54, 4032/2.5=52...(8) HA GLU 125 - QB ARG 123 far 0 60 0 - 4.5-8.0 Violated in 2 structures by 0.02 A. Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.87 A increased from 4.33 A): 1 out of 4 assignments used, quality = 1.00: HA ASP 120 + HG3 ARG 123 OK 100 100 100 100 2.0-4.9 4027/2.5=91, 4035/1.8=90, 4031/2.5=83, 610/3563=55...(6) HA GLU 125 - HG3 ARG 123 far 0 76 0 - 5.8-9.9 HA GLU 125 - HG3 ARG 103 far 0 72 0 - 7.2-13.5 HA ASP 120 - HG3 ARG 103 far 0 98 0 - 9.5-11.6 Violated in 2 structures by 0.00 A. Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.79 A increased from 3.57 A): 1 out of 6 assignments used, quality = 1.00: HA ARG 123 + HG3 ARG 123 OK 100 100 100 100 2.1-3.7 1232=100, 4034/1.8=71, 2.9/3563=46, ~1301=38...(12) HA LEU 122 - HG3 ARG 123 far 0 87 0 - 5.1-7.2 HA LEU 122 - HG3 ARG 103 far 0 83 0 - 5.9-7.2 HA GLN 107 - HG3 ARG 103 far 0 98 0 - 6.9-10.3 HA ARG 123 - HG3 ARG 103 far 0 98 0 - 7.3-8.4 HA ARG 108 - HG3 ARG 103 far 0 91 0 - 8.1-11.4 Violated in 0 structures by 0.00 A. Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.91 A increased from 3.47 A): 1 out of 8 assignments used, quality = 0.99: HA ARG 123 + HG2 ARG 123 OK 99 100 100 99 2.4-3.8 3.9=99 HA LEU 122 - HG2 ARG 103 far 0 80 0 - 4.6-5.6 HA LEU 122 - HG2 ARG 123 far 0 87 0 - 5.3-6.7 HA ARG 123 - HG2 ARG 103 far 0 96 0 - 5.8-6.8 HA GLN 107 - HG2 ARG 103 far 0 97 0 - 8.5-10.6 HA PRO 75 - HG LEU 86 far 0 67 0 - 8.5-11.1 HB2 SER 111 - HG LEU 86 far 0 71 0 - 9.2-12.1 HA ARG 108 - HG2 ARG 103 far 0 89 0 - 9.8-11.6 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 4 assignments used, quality = 0.99: HA ASP 120 + HG2 ARG 123 OK 99 100 100 99 1.9-3.9 4027/2.5=74, 4031/2.5=71, 4032/1.8=63, 610/1301=55...(6) HA GLU 125 - HG2 ARG 103 far 0 54 0 - 6.2-12.1 HA GLU 125 - HG2 ARG 123 far 0 60 0 - 7.1-10.5 HA ASP 120 - HG2 ARG 103 far 0 96 0 - 8.8-9.9 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): 3 out of 10 assignments used, quality = 0.96: QD2 LEU 122 + HG3 ARG 103 OK 90 96 95 98 3.2-4.0 4008/2.5=59, 4012/1.8=52, ~4007=34, 3556/3.0=26...(15) QD1 ILE 100 + HG3 ARG 123 OK 52 100 60 87 2.2-5.2 2729/2.5=60, 3484/3.9=34, 631/1.8=26, 4039/2.5=26...(6) QD1 LEU 122 + HG3 ARG 103 OK 22 97 23 99 2.0-4.3 4007/2.5=57, ~4008=35, 4005/3549=33, ~4012=32...(18) QD2 LEU 122 - HG3 ARG 123 far 12 99 13 - 3.5-5.3 QG2 ILE 100 - HG3 ARG 103 far 10 67 15 - 3.8-5.4 QQG VAL 104 - HG3 ARG 103 far 2 98 3 - 4.0-5.8 QG2 ILE 100 - HG3 ARG 123 far 0 71 0 - 4.0-6.7 QD1 ILE 100 - HG3 ARG 103 far 0 97 0 - 4.9-5.9 QD1 LEU 122 - HG3 ARG 123 far 0 99 0 - 5.4-6.8 QQG VAL 104 - HG3 ARG 123 far 0 100 0 - 6.8-9.8 Violated in 0 structures by 0.00 A. Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 10 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 HB3 ARG 124 - HG3 ARG 123 far 0 65 0 - 3.3-7.8 HB2 LEU 122 - HG3 ARG 103 far 0 74 0 - 3.9-6.3 HB2 LEU 122 - HG3 ARG 123 far 0 78 0 - 4.6-7.9 HB ILE 100 - HG3 ARG 123 far 0 97 0 - 6.1-9.8 HB ILE 100 - HG3 ARG 103 far 0 93 0 - 6.3-7.1 HG2 ARG 103 - HG3 ARG 123 far 0 99 0 - 7.1-9.9 HG2 ARG 123 - HG3 ARG 103 far 0 98 0 - 7.9-11.5 HB3 ARG 124 - HG3 ARG 103 far 0 61 0 - 8.5-12.4 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 11 assignments used, quality = 1.00: QD2 LEU 122 + HG2 ARG 103 OK 87 97 100 90 1.9-2.6 4008/2.5=41, 4036/1.8=28, 3050=24, ~4007=22...(14) QD1 LEU 122 + HG2 ARG 103 OK 81 97 90 93 2.0-3.4 4007/2.5=38, 4005/3548=27, ~4008=23, 2.1/3050=21...(15) QD2 LEU 86 + HG LEU 86 OK 67 67 100 100 2.1-2.1 2.1=100 QD1 ILE 100 + HG2 ARG 123 OK 40 97 55 75 2.2-5.1 2729/2.5=40, 631=24, 3484/3.9=22, 4036/1.8=16...(6) QD2 LEU 122 - HG2 ARG 123 far 7 100 8 - 2.9-5.9 QD1 ILE 100 - HG2 ARG 103 far 0 91 0 - 4.3-5.0 QD1 LEU 122 - HG2 ARG 123 far 0 100 0 - 4.7-6.9 QQG VAL 104 - HG2 ARG 103 far 0 96 0 - 5.0-6.0 QQG VAL 104 - HG2 ARG 123 far 0 100 0 - 6.4-9.6 QG2 VAL 77 - HG LEU 86 far 0 75 0 - 7.6-10.2 Violated in 0 structures by 0.00 A. Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.97 A increased from 3.34 A): 3 out of 6 assignments used, quality = 0.98: QD1 ILE 100 + QB ARG 123 OK 91 99 98 94 2.4-4.0 2729/2.2=71, 3484/2.5=52, 3554/2.5=29, 631/2.5=25...(6) QD2 LEU 122 + QB ARG 123 OK 67 85 80 99 2.5-4.6 934/2.5=72, 1302/3.4=58, ~3989=29, 6.0=29...(14) QG2 ILE 100 + QB ARG 123 OK 24 95 30 84 3.9-5.3 ~2729=33, ~4026=31, ~3484=27, ~3554=13...(11) QD1 LEU 122 - QB ARG 123 far 0 87 0 - 4.5-5.7 QQG VAL 104 - QB ARG 123 far 0 92 0 - 7.0-8.3 QD2 LEU 118 - QB ARG 123 far 0 63 0 - 8.3-9.4 Violated in 0 structures by 0.00 A. Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 1 out of 1 assignment used, quality = 0.97: QE TYR 52 + QD ARG 123 OK 97 99 100 98 2.8-4.2 238/4025=81, 3485/2729=78, 231/4028=31, 2179/4028=18 Violated in 0 structures by 0.00 A. Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.97 A increased from 4.67 A): 1 out of 2 assignments used, quality = 0.76: H ARG 123 + QD ARG 123 OK 76 76 100 100 3.3-4.8 5.1=93, 4044/2.5=87, 4043/2.5=77, 610/4027=54...(15) H LEU 118 - QD ARG 123 far 0 99 0 - 7.5-9.3 Violated in 0 structures by 0.00 A. Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 1 out of 2 assignments used, quality = 0.97: H ASP 120 + QD ARG 123 OK 97 100 98 100 3.8-5.6 2.9/4027=94, 806/4025=82, ~4031=60, ~4035=55...(9) H ALA 55 - QD ARG 123 far 17 97 18 - 5.3-6.9 Violated in 5 structures by 0.07 A. Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.53 A increased from 4.02 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG3 ARG 123 OK 92 92 100 100 1.9-4.4 4044/1.8=90, 2.9/1232=78, 4.9=77, 4041/2.5=59...(14) H ARG 123 - HG3 ARG 103 far 0 88 0 - 7.1-8.9 H LEU 118 - HG3 ARG 103 far 0 89 0 - 7.3-11.4 H LEU 118 - HG3 ARG 123 far 0 93 0 - 7.9-10.5 Violated in 0 structures by 0.00 A. Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 1 out of 4 assignments used, quality = 0.92: H ARG 123 + HG2 ARG 123 OK 92 92 100 100 2.1-3.6 1301=92, 3563/1.8=65, 2.9/4034=60, 1300/2.5=44...(15) H ARG 123 - HG2 ARG 103 far 0 86 0 - 6.1-7.2 H LEU 118 - HG2 ARG 123 far 0 93 0 - 8.0-9.5 H LEU 118 - HG2 ARG 103 far 0 87 0 - 8.0-10.2 Violated in 0 structures by 0.00 A. Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 1 out of 1 assignment used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 100 100 2.7-2.9 2.9=100 Violated in 0 structures by 0.00 A. Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 1 out of 1 assignment used, quality = 0.97: H ARG 124 + HA ARG 123 OK 97 97 100 100 2.1-3.5 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 3 assignments used, quality = 0.99: H ARG 123 + QB ARG 123 OK 99 99 100 100 2.0-2.7 3.4=100 H LEU 118 - QB ARG 123 far 0 76 0 - 8.0-9.3 H ALA 61 - QB ARG 123 far 0 81 0 - 9.4-10.7 Violated in 0 structures by 0.00 A. Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 1 out of 2 assignments used, quality = 0.99: QD ARG 124 + HB3 ARG 124 OK 99 99 100 100 2.1-2.8 3.2=100 QD ARG 103 - HB3 ARG 124 far 0 89 0 - 7.5-11.1 Violated in 0 structures by 0.00 A. Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 1 out of 2 assignments used, quality = 0.93: HB2 ARG 124 + QD ARG 124 OK 93 99 100 93 2.1-2.8 3.2=69, 1.8/4052=62, 3.0/1247=24, ~573=16 HB3 ARG 103 - QD ARG 124 far 0 71 0 - 7.8-12.6 Violated in 1 structures by 0.00 A. Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 1 out of 3 assignments used, quality = 0.97: HB3 ARG 124 + QD ARG 124 OK 97 100 100 97 2.1-2.8 3.2=77, 1.8/4051=70, 3.0/1247=26, ~573=17...(6) HG2 ARG 123 - QD ARG 124 far 0 78 0 - 4.1-8.9 HB ILE 100 - QD ARG 124 far 0 92 0 - 8.2-13.6 Violated in 0 structures by 0.00 A. Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 1 out of 1 assignment used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 100 100 2.0-2.1 2.1=100 Violated in 0 structures by 0.00 A. Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 1 out of 3 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 100 100 2.2-2.5 2.5=100 HG2 ARG 123 - QG ARG 124 far 0 78 0 - 3.3-8.0 HB ILE 100 - QG ARG 124 far 0 92 0 - 7.7-12.8 Violated in 0 structures by 0.00 A. Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 1 out of 2 assignments used, quality = 0.99: HB2 ARG 124 + QG ARG 124 OK 99 99 100 100 2.2-2.5 2.5=100 HB3 ARG 103 - QG ARG 124 far 0 71 0 - 7.4-11.8 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 3 assignments used, quality = 0.96: H ARG 124 + HA ARG 124 OK 96 96 100 100 2.3-2.9 2.9=100 H GLY 121 - HA ARG 124 far 0 73 0 - 7.7-9.4 H VAL 104 - HA ARG 124 far 0 73 0 - 9.8-13.9 Violated in 0 structures by 0.00 A. Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 1 out of 3 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 100 100 2.2-4.0 4.0=100 H ARG 108 - HB3 ARG 103 far 0 32 0 - 7.0-8.0 H ARG 124 - HB3 ARG 103 far 0 45 0 - 7.1-9.8 Violated in 0 structures by 0.00 A. Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 1 out of 1 assignment used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 100 100 2.4-3.8 4.0=100 Violated in 0 structures by 0.00 A. Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.50 A increased from 5.39 A): 1 out of 2 assignments used, quality = 0.42: QD2 LEU 96 + HB2 GLN 101 OK 42 72 58 100 5.5-6.5 2.1/4062=85, ~3331=69, ~3513=69, ~4065=68...(33) QD2 LEU 96 - HB2 GLU 125 far 0 92 0 - 8.6-14.1 Violated in 13 structures by 0.27 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; 5.18 A increased from 4.61 A): 1 out of 2 assignments used, quality = 0.83: QD1 LEU 96 + HB2 GLN 101 OK 83 83 100 100 4.4-5.0 3331/3.0=91, 3324/2.9=85, 3513/1.8=85, 3323/2.9=82...(32) QD1 LEU 96 - HB2 GLU 125 far 0 100 0 - 9.6-14.0 Violated in 0 structures by 0.00 A. Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 8 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 poor 19 64 35 86 2.2-3.0 2.9=58, 4089/3.0=20, 4105/4.1=13, ~656=12...(12) QB GLN 105 - HB3 GLN 101 far 0 36 0 - 4.5-6.5 QG PRO 126 - HB3 GLU 125 far 0 100 0 - 4.8-6.1 QB GLU 99 - HB3 GLN 101 far 0 53 0 - 5.9-7.9 QB GLU 99 - HB3 GLU 125 far 0 83 0 - 6.3-11.3 HB3 PRO 58 - HB3 GLU 125 far 0 98 0 - 9.7-14.8 Violated in 0 structures by 0.00 A. Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.50 A increased from 5.44 A): 0 out of 2 assignments used, quality = 0.00: QD2 LEU 96 + HB3 GLN 101 far 9 61 15 - 5.4-6.5 QD2 LEU 96 + HB3 GLU 125 far 0 92 0 - 8.4-13.1 Violated in 17 structures by 0.54 A. Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 5.02 A increased from 4.73 A): 1 out of 2 assignments used, quality = 0.65: QD1 LEU 96 + HB3 GLN 101 OK 65 65 100 100 4.4-5.0 3503/2.9=85, 3331/3.0=85, 4092/2.9=78, 4062/1.8=75...(32) QD1 LEU 96 - HB3 GLU 125 far 0 96 0 - 9.1-13.4 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 1 assignment used, quality = 0.99: HA GLU 125 + HB3 GLU 125 OK 99 99 100 100 2.3-3.0 3.0=100 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 6 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 lone 0 69 50 0 2.5-6.8 HG LEU 122 - QG GLU 125 far 0 100 0 - 5.5-10.7 HB3 ARG 103 - QG GLU 125 far 0 81 0 - 6.5-13.0 HG LEU 118 - QG GLU 125 far 0 100 0 - 9.9-15.9 HB VAL 104 - QG GLU 125 far 0 63 0 - 10.0-15.4 Violated in 0 structures by 0.00 A. Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 5 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 0 100 0 - 2.9-5.8 QB GLU 99 - QG GLU 125 far 0 83 0 - 5.5-11.8 QB PRO 75 - HG3 GLU 76 far 0 56 0 - 5.7-7.6 HB3 PRO 58 - QG GLU 125 far 0 98 0 - 9.3-15.0 Violated in 0 structures by 0.00 A. Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB3 GLN 101 far 0 50 0 - 5.1-8.3 HB2 PRO 126 - HB3 GLU 125 far 0 99 0 - 6.7-7.8 HG2 PRO 97 - HB3 GLU 125 far 0 78 0 - 8.5-14.1 QB GLN 107 - HB3 GLN 101 far 0 70 0 - 9.5-11.8 QB GLN 107 - HB3 GLU 125 far 0 99 0 - 9.7-16.5 Violated in 0 structures by 0.00 A. Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 6 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 100 100 2.1-2.5 2.5=100 HG2 PRO 97 - HB2 GLN 101 far 0 59 0 - 5.1-8.4 HB2 PRO 126 - HB2 GLU 125 far 0 99 0 - 5.2-7.2 HG2 PRO 97 - HB2 GLU 125 far 0 78 0 - 8.7-15.0 QB GLN 107 - HB2 GLU 125 far 0 99 0 - 9.5-16.9 QB GLN 107 - HB2 GLN 101 far 0 82 0 - 9.7-12.3 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 1 assignment used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 100 100 2.3-3.4 3.8=100 Violated in 0 structures by 0.00 A. Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 1 out of 1 assignment used, quality = 0.96: H GLU 125 + HB2 GLU 125 OK 96 96 100 100 2.4-4.1 3.8=100 Violated in 0 structures by 0.00 A. Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 1 out of 3 assignments used, quality = 0.46: H GLN 101 + HB3 GLN 101 OK 46 46 100 100 2.2-3.6 4.1=89, 4074/1.8=82, 4.5/1214=43, ~656=28...(19) H GLY 127 - HB3 GLU 125 far 0 89 0 - 4.2-8.2 H GLN 101 - HB3 GLU 125 far 0 73 0 - 9.1-15.5 Violated in 0 structures by 0.00 A. Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 1 out of 3 assignments used, quality = 0.55: H GLN 101 + HB2 GLN 101 OK 55 55 100 99 2.2-3.6 4.1=70, 4073/1.8=65, 4.5/1213=38, ~656=22...(19) H GLY 127 - HB2 GLU 125 far 11 89 13 - 2.6-7.8 H GLN 101 - HB2 GLU 125 far 0 73 0 - 9.5-15.8 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 2 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 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 10 assignments used, quality = 0.99: HD2 PRO 126 + HB3 PRO 126 OK 99 99 100 100 3.0-3.9 3.0=100 QA GLY 128 - HB3 PRO 126 far 0 73 0 - 5.0-6.7 HA VAL 104 - HB2 PRO 109 far 0 84 0 - 5.5-6.2 HA3 GLY 110 - HB2 PRO 109 far 0 97 0 - 5.8-5.9 HA GLU 54 - HB3 PRO 126 far 0 89 0 - 7.3-17.8 HA GLU 113 - HB2 PRO 109 far 0 86 0 - 7.7-7.9 HD3 PRO 112 - HB2 PRO 109 far 0 95 0 - 8.2-8.4 HA VAL 104 - HB3 PRO 126 far 0 89 0 - 8.5-20.4 HD2 PRO 97 - HB3 PRO 126 far 0 100 0 - 8.6-20.4 QA GLY 128 - HB2 PRO 109 far 0 69 0 - 9.7-24.3 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 2 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 100 100 3.0-3.9 3.0=100 HA LEU 93 - HB2 PRO 109 far 0 71 0 - 8.1-9.0 Violated in 0 structures by 0.00 A. Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 1 out of 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 4 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 100 100 3.6-4.1 3.6=100 HA GLU 41 - HD2 PRO 40 far 0 38 0 - 5.3-6.4 HA PRO 126 - HD3 PRO 98 far 0 95 0 - 9.8-22.0 HA2 GLY 57 - HD2 PRO 126 far 0 93 0 - 9.8-17.1 Violated in 0 structures by 0.00 A. Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 126 + QG PRO 126 OK 99 99 100 100 3.5-3.5 3.5=100 HA2 GLY 57 - QG PRO 126 far 0 78 0 - 9.7-16.8 Violated in 0 structures by 0.00 A. Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 1 out of 2 assignments used, quality = 0.84: HA GLU 125 + HD3 PRO 126 OK 84 100 100 84 2.1-2.9 4083/1.8=65, 3.8=48, 1453/2.2=10 HA ASP 120 - HD3 PRO 126 far 0 60 0 - 7.8-12.8 Violated in 0 structures by 0.00 A. Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 1 out of 2 assignments used, quality = 0.87: HA GLU 125 + HD2 PRO 126 OK 87 100 100 87 2.0-3.0 4082/1.8=69, 3.8=51, 1453/2.2=10, 3.4/1553=3 HA ASP 120 - HD2 PRO 126 far 0 60 0 - 8.6-12.6 Violated in 0 structures by 0.00 A. Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 1 assignment used, quality = 0.00: H GLN 105 + HB2 PRO 109 far 0 96 0 - 8.0-8.8 Violated in 20 structures by 4.43 A. Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 1 out of 3 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 100 100 1.8-1.8 1.8=100 HB2 PRO 98 - HG3 GLN 101 far 0 73 0 - 5.8-7.2 QG GLN 105 - HG3 GLN 101 far 0 71 0 - 6.1-7.4 Violated in 0 structures by 0.00 A. Peak 4088 from c13no.peaks (2.05, 2.05, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 101 + HG3 GLN 101 OK 100 100 - 100 Peak 4089 from c13no.peaks (3.56, 2.05, 34.43 ppm; 3.75 A): 1 out of 1 assignment used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 100 100 100 100 3.2-3.6 3.9=87, 656/1.8=78, 2.9/4105=52, 475/3.4=40...(27) Violated in 0 structures by 0.00 A. Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 1 out of 3 assignments used, quality = 0.87: HB2 LEU 96 + HG3 GLN 101 OK 87 87 100 100 2.6-3.3 4096/1.8=89, 1.8/4093=86, ~3599=73, 3.2/3323=61...(33) HG12 ILE 100 - HG3 GLN 101 far 0 92 0 - 5.3-6.6 HB3 LEU 122 - HG3 GLN 101 far 0 99 0 - 9.3-12.3 Violated in 0 structures by 0.00 A. Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 102 + HG3 GLN 101 far 0 76 0 - 5.7-6.1 Violated in 20 structures by 1.46 A. Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.93: QD1 LEU 96 + HG3 GLN 101 OK 93 93 100 100 3.7-4.5 3323=93, 3503/1.8=88, 3.2/4093=67, 3.2/4090=62...(39) Violated in 1 structures by 0.00 A. Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 1 out of 6 assignments used, quality = 0.63: HB3 LEU 96 + HG3 GLN 101 OK 63 63 100 100 2.1-3.3 3599/1.8=70, 1.8/4090=67, ~4096=57, 3.2/3323=52...(35) QQG VAL 104 - HG3 GLN 101 far 2 83 3 - 4.4-4.9 QG2 ILE 100 - HG3 GLN 101 far 0 99 0 - 4.6-6.0 QD1 ILE 100 - HG3 GLN 101 far 0 96 0 - 6.1-7.3 QD1 LEU 122 - HG3 GLN 101 far 0 76 0 - 6.9-8.3 QD2 LEU 122 - HG3 GLN 101 far 0 73 0 - 6.9-8.3 Violated in 0 structures by 0.00 A. Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.68 A increased from 4.41 A): 1 out of 4 assignments used, quality = 0.96: HA PRO 98 + HG3 GLN 101 OK 96 100 100 97 3.9-4.5 3438/4105=58, 3437/5.1=42, 3435/4102=35, 3448/5.9=34...(10) HA ALA 102 - HG3 GLN 101 far 0 71 0 - 6.3-6.7 HA GLU 99 - HG3 GLN 101 far 0 99 0 - 6.9-7.9 HA ARG 103 - HG3 GLN 101 far 0 71 0 - 8.8-9.7 Violated in 1 structures by 0.00 A. Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 1 out of 8 assignments used, quality = 0.42: HA ALA 102 + QG GLN 105 OK 42 43 100 98 2.2-3.9 1587/2.1=54, 1588=54, 2.1/4097=43, 513/1215=38...(9) HA PRO 98 - HG2 GLN 101 far 0 100 0 - 4.8-5.6 HA ARG 103 - QG GLN 105 far 0 43 0 - 5.1-6.8 HA ALA 102 - HG2 GLN 101 far 0 71 0 - 6.3-6.4 HA PRO 98 - QG GLN 105 far 0 70 0 - 6.4-8.0 HA GLU 99 - HG2 GLN 101 far 0 99 0 - 7.5-8.1 HA GLU 99 - QG GLN 105 far 0 69 0 - 7.8-9.6 HA ARG 103 - HG2 GLN 101 far 0 71 0 - 8.6-8.8 Violated in 2 structures by 0.01 A. Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 1 out of 6 assignments used, quality = 0.71: HB2 LEU 96 + HG2 GLN 101 OK 71 71 100 100 1.8-2.2 4090/1.8=57, 3.2/3503=52, ~4093=47, 1198/1194=44...(31) HG12 ILE 100 - HG2 GLN 101 far 0 99 0 - 5.5-6.4 HB2 LEU 96 - QG GLN 105 far 0 43 0 - 7.1-8.5 HB3 LEU 122 - HG2 GLN 101 far 0 100 0 - 9.3-11.2 HG12 ILE 100 - QG GLN 105 far 0 68 0 - 9.4-11.0 HB3 LEU 122 - QG GLN 105 far 0 71 0 - 9.6-11.7 Violated in 0 structures by 0.00 A. Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 4.93 A increased from 3.94 A): 1 out of 4 assignments used, quality = 0.46: QB ALA 102 + QG GLN 105 OK 46 46 100 100 3.7-5.0 2.1/4095=95, ~1587=72, ~496=53, ~1591=52...(10) QB ALA 102 - HG2 GLN 101 far 0 76 0 - 6.0-6.2 HB3 LEU 118 - QG GLN 105 far 0 70 0 - 8.5-10.2 HB3 LEU 118 - HG2 GLN 101 far 0 100 0 - 9.6-10.2 Violated in 2 structures by 0.00 A. Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 2 out of 8 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 46 100 50 91 2.4-3.0 2.9=65, 3.0/656=25, 4.1/4109=16, 4.6/1194=15...(14) HB2 GLN 101 - QG GLN 105 far 0 71 0 - 3.6-6.3 HG3 GLN 101 - QG GLN 105 far 0 70 0 - 6.1-7.4 HB3 PRO 97 - HG2 GLN 101 far 0 81 0 - 6.1-7.1 QB GLU 99 - HG2 GLN 101 far 0 97 0 - 6.9-8.1 QB GLU 99 - QG GLN 105 far 0 66 0 - 8.6-10.2 HB3 PRO 58 - HG2 GLN 101 far 0 85 0 - 9.6-10.4 Violated in 0 structures by 0.00 A. Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 1 out of 5 assignments used, quality = 0.96: HB3 GLN 101 + HG3 GLN 101 OK 96 96 100 100 2.2-3.0 2.9=100 HB3 PRO 98 - HG3 GLN 101 far 0 68 0 - 5.7-6.3 HB VAL 104 - HG3 GLN 101 far 0 100 0 - 7.0-7.8 QB ARG 123 - HG3 GLN 101 far 0 97 0 - 9.2-12.8 HG LEU 122 - HG3 GLN 101 far 0 63 0 - 9.5-11.1 Violated in 0 structures by 0.00 A. Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 1 out of 2 assignments used, quality = 0.99: HE22 GLN 101 + HG3 GLN 101 OK 99 99 100 100 3.5-4.1 3.4=100 HE22 GLN 105 - HG3 GLN 101 far 2 97 3 - 4.2-6.5 Violated in 0 structures by 0.00 A. Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 1 out of 2 assignments used, quality = 0.97: H LEU 96 + HG3 GLN 101 OK 97 97 100 100 3.6-4.0 1183/1.8=88, 3.8/4093=77, 1184=74, 1186/4090=72...(10) QD PHE 92 - HG3 GLN 101 far 0 99 0 - 8.0-8.7 Violated in 0 structures by 0.00 A. Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.50 A increased from 5.04 A): 1 out of 2 assignments used, quality = 0.95: H ILE 100 + HG3 GLN 101 OK 95 100 95 100 4.4-5.8 231/4105=91, 3435/4094=57, 6.4/4089=50, 234/4092=44...(13) H ARG 103 - HG3 GLN 101 far 0 100 0 - 6.0-7.0 Violated in 6 structures by 0.08 A. Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 1 out of 2 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.2-3.5 3.4=100 H ALA 95 - HG3 GLN 101 far 0 97 0 - 5.5-6.3 Violated in 0 structures by 0.00 A. Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.96 A increased from 4.67 A): 1 out of 2 assignments used, quality = 1.00: H ALA 102 + HG3 GLN 101 OK 100 100 100 100 4.3-5.1 1213/2.9=94, 5.1=92, 1214/2.9=92, 3.6/4089=79...(13) H GLY 106 - HG3 GLN 101 far 0 96 0 - 9.6-10.4 Violated in 2 structures by 0.01 A. Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 1 out of 1 assignment used, quality = 1.00: H GLN 101 + HG3 GLN 101 OK 100 100 100 100 2.3-3.6 4109/1.8=82, 1135/2.9=68, 2.9/4089=66, 4.9=57...(25) Violated in 0 structures by 0.00 A. Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.99: HE22 GLN 101 + HG2 GLN 101 OK 97 99 98 100 3.4-3.6 3.4=100 HE22 GLN 105 + QG GLN 105 OK 65 65 100 100 2.2-3.4 2.3=100 HE22 GLN 105 - HG2 GLN 101 far 0 97 0 - 4.2-5.5 HE22 GLN 101 - QG GLN 105 far 0 68 0 - 4.5-6.9 Violated in 0 structures by 0.00 A. Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.1-2.5 3.4=100 HE21 GLN 101 - QG GLN 105 far 0 70 0 - 4.4-6.3 H ALA 95 - HG2 GLN 101 far 0 97 0 - 5.3-5.8 H ALA 95 - QG GLN 105 far 0 65 0 - 9.7-10.6 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): 2 out of 4 assignments used, quality = 1.00: H ALA 102 + HG2 GLN 101 OK 100 100 100 100 4.6-4.9 1213/2.9=94, 1214/2.9=91, 5.1=89, 3.6/656=80...(12) H GLY 106 + QG GLN 105 OK 63 63 100 100 4.0-4.7 4.3=100 H ALA 102 - QG GLN 105 poor 19 70 28 - 4.0-5.9 H GLY 106 - HG2 GLN 101 far 0 96 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 1 out of 2 assignments used, quality = 1.00: H GLN 101 + HG2 GLN 101 OK 100 100 100 100 2.7-3.2 4105/1.8=68, 2.9/656=62, 1135/2.9=61, 3535/2.9=49...(23) H GLN 101 - QG GLN 105 far 0 70 0 - 5.9-7.6 Violated in 0 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 1 assignment used, quality = 0.93: QE TYR 52 + QD TYR 52 OK 93 93 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 1 out of 6 assignments used, quality = 0.98: HD2 PRO 97 + QD TYR 52 OK 98 100 100 98 1.9-2.3 1.8/241=55, 1751/252=34, 3423/2.2=29, 2061/2.1=29...(14) HA GLU 54 - QD TYR 52 far 0 97 0 - 4.5-4.7 HD3 PRO 58 - QD TYR 52 far 0 100 0 - 6.1-6.6 HD3 PRO 98 - QD TYR 52 far 0 92 0 - 7.7-8.1 HA GLU 113 - QD TYR 52 far 0 78 0 - 9.3-9.9 HA VAL 104 - QD TYR 52 far 0 76 0 - 9.7-10.9 Violated in 0 structures by 0.00 A. Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 1 out of 4 assignments used, quality = 0.91: HA TYR 52 + QD TYR 52 OK 91 100 100 91 2.2-2.8 3.7=47, 2073/61=34, 3.0/62=26, 2068/2.2=23...(9) HD2 PRO 58 - QD TYR 52 far 0 98 0 - 5.2-5.6 HA ALA 63 - QD TYR 52 far 0 100 0 - 9.1-10.7 HA GLN 64 - QD TYR 52 far 0 83 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 1 out of 1 assignment used, quality = 0.95: HA PRO 58 + QD TYR 52 OK 95 96 100 99 2.7-3.2 46/2.2=80, 1605/244=65, ~232=44, ~230=36...(10) Violated in 0 structures by 0.00 A. Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QD TYR 52 far 0 73 0 - 6.3-7.4 HA THR 56 + QD TYR 52 far 0 95 0 - 7.4-8.2 HA ALA 55 + QD TYR 52 far 0 95 0 - 8.2-8.4 HA ALA 117 + QD TYR 52 far 0 71 0 - 9.8-10.2 Violated in 20 structures by 2.73 A. Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 1 out of 2 assignments used, quality = 0.99: HA PRO 58 + QE TYR 52 OK 99 99 100 99 1.8-2.0 2.3/232=61, 42/2.2=51, 2.3/230=42, 3.6/48=41...(14) HA GLU 125 - QE TYR 52 far 0 65 0 - 9.9-13.3 Violated in 0 structures by 0.00 A. Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 0 out of 4 assignments used, quality = 0.00: HB THR 56 + QE TYR 52 far 0 73 0 - 6.5-7.4 HA THR 56 + QE TYR 52 far 0 95 0 - 6.8-7.5 HA ALA 55 + QE TYR 52 far 0 95 0 - 7.2-7.6 HA ALA 117 + QE TYR 52 far 0 71 0 - 8.1-8.6 Violated in 20 structures by 2.20 A. Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 1 out of 3 assignments used, quality = 0.90: HD2 PRO 58 + QE TYR 52 OK 90 92 100 97 2.9-3.3 3.0/232=56, 3.6/46=47, 3.0/230=41, 1.8/2160=29...(10) HA TYR 52 - QE TYR 52 far 0 100 0 - 4.5-4.8 HA ALA 63 - QE TYR 52 far 0 100 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.64 A increased from 3.07 A): 2 out of 7 assignments used, quality = 1.00: HA GLU 54 + QE TYR 52 OK 99 99 100 100 3.2-3.5 2183=92, 3.3/231=57, 2184/2.2=39, 2.5/2193=36...(14) HD2 PRO 97 + QE TYR 52 OK 96 99 98 100 3.3-3.9 40/2.2=76, 1.8/228=57, ~241=42, 3413/240=39...(15) HD3 PRO 58 - QE TYR 52 far 0 97 0 - 4.1-4.5 HD3 PRO 98 - QE TYR 52 far 0 97 0 - 8.6-9.1 QA GLY 128 - QE TYR 52 far 0 95 0 - 8.8-17.7 HA GLU 113 - QE TYR 52 far 0 65 0 - 8.9-9.7 HA VAL 104 - QE TYR 52 far 0 63 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.30 A increased from 3.10 A): 1 out of 1 assignment used, quality = 0.62: HA TRP 72 + HD1 TRP 72 OK 62 85 100 73 2.8-3.2 4.5=40, 3.0/220=27, 3.6/316=20, 6.6/227=11...(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 = 0.92: HA PRO 40 + HD1 TRP 72 OK 92 99 100 93 2.9-4.0 2.2/1567=57, 3.8/221=46, 3.8/222=43, 5.3/52=27...(6) 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 1 assignment used, quality = 0.98: HA GLU 41 + HD1 TRP 72 OK 98 99 100 98 4.3-4.9 160/54=62, 4.8/1567=55, 5.3/51=54, 6.0/221=44...(6) 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 4 assignments used, quality = 0.00: HA3 GLY 39 + HD1 TRP 72 far 0 85 0 - 7.2-8.0 HA ALA 43 + HD1 TRP 72 far 0 100 0 - 7.5-8.0 HA LEU 68 + HD1 TRP 72 far 0 73 0 - 8.0-9.3 HA ALA 42 + HD1 TRP 72 far 0 90 0 - 8.1-8.7 Violated in 20 structures by 1.75 A. Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.91 A increased from 4.13 A): 1 out of 1 assignment used, quality = 0.86: H ARG 44 + HD1 TRP 72 OK 86 87 100 99 4.5-4.9 647=81, 4.0/226=65, 160/52=55, 2.9/1842=49...(7) Violated in 3 structures by 0.01 A. Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 1 assignment used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 0 out of 2 assignments used, quality = 0.00: H ILE 100 + QE TYR 52 far 0 81 0 - 5.2-6.2 H ARG 103 + QE TYR 52 far 0 90 0 - 8.5-9.4 Violated in 20 structures by 1.75 A. Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 0 out of 4 assignments used, quality = 0.00: H ALA 63 + QE TYR 52 far 0 87 0 - 7.2-8.4 H ALA 117 + QE TYR 52 far 0 93 0 - 7.9-8.5 H HIS 51 + QE TYR 52 far 0 81 0 - 8.9-9.0 H GLY 94 + QE TYR 52 far 0 60 0 - 9.3-9.7 Violated in 20 structures by 2.68 A. Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 0 out of 3 assignments used, quality = 0.00: H LEU 122 + QE TYR 52 far 0 100 0 - 6.7-8.2 HE21 GLN 64 + QE TYR 52 far 0 100 0 - 7.7-9.5 HE21 GLN 101 + QE TYR 52 far 0 63 0 - 8.5-9.2 Violated in 20 structures by 2.56 A. Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.29 A increased from 4.04 A): 2 out of 2 assignments used, quality = 1.00: H GLU 53 + QE TYR 52 OK 99 99 100 100 4.1-4.5 61/2.2=87, 2073/2068=51, 1672/233=47, 2093/2087=39...(12) H GLU 54 + QE TYR 52 OK 86 87 100 99 3.6-4.3 3.0/2183=72, 4.4/231=57, 3.2/2193=48, 4.4/2087=34...(11) Violated in 0 structures by 0.00 A. Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 4.32 A increased from 3.46 A): 1 out of 1 assignment used, quality = 0.93: QE PHE 50 + QD TYR 52 OK 93 93 100 100 3.7-4.2 266/244=77, 262/2.1=73, 2071/41=66, 1723/246=42...(8) Violated in 0 structures by 0.00 A. Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 1 out of 2 assignments used, quality = 0.97: H GLU 53 + QD TYR 52 OK 97 99 100 98 2.5-3.3 2073/41=61, 150=51, 1672/244=38, 2093/2088=31...(12) H GLU 54 - QD TYR 52 far 0 87 0 - 4.0-4.6 Violated in 0 structures by 0.00 A. Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 4.40 A increased from 3.71 A): 1 out of 1 assignment used, quality = 0.89: H TYR 52 + QD TYR 52 OK 89 89 100 100 4.1-4.2 4.6=90, 3.0/41=88, 791/2.1=84, 4.6/61=53...(15) Violated in 0 structures by 0.00 A. Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 0 out of 3 assignments used, quality = 0.00: H THR 56 + QD TYR 52 far 0 99 0 - 5.6-6.3 H ALA 63 + QD TYR 52 far 0 100 0 - 6.6-8.2 H HIS 51 + QD TYR 52 far 0 100 0 - 6.8-7.0 Violated in 20 structures by 1.26 A. Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.91 A increased from 4.36 A): 1 out of 3 assignments used, quality = 0.78: HA GLU 53 + HE1 HIS 51 OK 78 78 100 99 4.6-4.7 3.3/258=79, 3.0/259=78, 3.0/260=74, 67/4.2=47 HA THR 56 - HE1 HIS 51 far 0 100 0 - 8.6-9.6 HA ALA 55 - HE1 HIS 51 far 0 73 0 - 8.7-8.9 Violated in 0 structures by 0.00 A. Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 0 assignments used, quality = 0.00: Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 1 out of 1 assignment used, quality = 0.80: HA GLU 53 + HD2 HIS 51 OK 80 100 100 80 3.7-3.9 96/2089=55, 5.4/69=30, 64/4.2=27, 6.4/152=11 Violated in 0 structures by 0.00 A. Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.55 A increased from 4.28 A): 1 out of 2 assignments used, quality = 0.55: HA TYR 52 + HD2 HIS 51 OK 55 63 100 88 4.3-4.4 5.4/67=42, 6.2/2089=33, 3.0/152=32, 5.9/320=29...(7) HA PHE 50 - HD2 HIS 51 far 0 96 0 - 7.3-7.3 Violated in 0 structures by 0.00 A. Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 1 out of 3 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 100 100 2.2-2.2 2.2=100 QE PHE 92 - QE PHE 50 far 0 89 0 - 4.7-5.4 HD2 HIS 51 - QE PHE 50 far 0 100 0 - 6.3-6.8 Violated in 0 structures by 0.00 A. Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 1 out of 2 assignments used, quality = 0.98: HA ALA 61 + QE PHE 50 OK 98 100 100 98 2.7-3.2 2.1/266=75, 2258=69, 2330/264=34, ~277=34...(7) HB THR 56 - QE PHE 50 far 0 65 0 - 6.5-7.4 Violated in 0 structures by 0.00 A. Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 1 out of 4 assignments used, quality = 0.76: HA TYR 52 + QE PHE 50 OK 76 78 100 97 2.7-3.2 2071=55, 2.5/262=54, 3.7/60=35, 1717/267=33...(9) HA PHE 50 - QE PHE 50 far 0 87 0 - 4.5-4.7 HA GLN 64 - QE PHE 50 far 0 100 0 - 4.6-5.5 HA ALA 63 - QE PHE 50 far 0 78 0 - 7.3-8.0 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 1 assignment used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 1 out of 3 assignments used, quality = 0.94: H HIS 51 + QD PHE 50 OK 94 95 100 99 2.9-3.3 142=82, 796/81=65, 781/2.5=49, 787/1722=33...(11) H ALA 63 - QD PHE 50 far 0 90 0 - 7.2-8.0 H THR 56 - QD PHE 50 far 0 100 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 1 out of 3 assignments used, quality = 0.80: H HIS 51 + QE PHE 50 OK 80 81 100 99 4.0-4.2 142/2.2=66, 781/4.4=38, 5.9/72=36, 796/5.6=34...(13) H ALA 63 - QE PHE 50 far 0 87 0 - 5.6-6.5 H GLY 94 - QE PHE 50 far 0 60 0 - 8.3-9.0 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 4 assignments used, quality = 0.00: H LEU 68 + QE PHE 50 far 0 99 0 - 6.3-7.5 H GLN 59 + QE PHE 50 far 0 90 0 - 8.2-8.6 H ALA 116 + QE PHE 50 far 0 100 0 - 9.9-10.7 H LEU 89 + QE PHE 50 far 0 100 0 - 9.9-10.4 Violated in 20 structures by 2.18 A. Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 5.50 A increased from 4.64 A): 1 out of 1 assignment used, quality = 0.71: H LEU 62 + QE PHE 50 OK 71 71 100 100 4.5-5.4 3.6/266=94, 3.6/71=90, 887/271=50, 2407/272=10 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 1 assignment used, quality = 0.00: H ARG 48 + QD PHE 50 far 0 76 0 - 6.5-7.0 Violated in 20 structures by 2.27 A. Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 0 out of 4 assignments used, quality = 0.00: H GLN 64 + QD PHE 50 far 0 87 0 - 5.9-6.3 H LEU 62 + QD PHE 50 far 0 65 0 - 6.3-7.0 H LEU 93 + QD PHE 50 far 0 95 0 - 7.2-7.6 HE1 HIS 51 + QD PHE 50 far 0 97 0 - 7.2-7.6 Violated in 20 structures by 0.81 A. Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 1 out of 2 assignments used, quality = 0.94: HA PHE 50 + QD PHE 50 OK 94 100 100 94 2.6-3.0 3.7=59, 796/75=38, 2035/281=22, ~772=19...(12) HA GLN 64 - QD PHE 50 far 0 83 0 - 5.7-6.3 Violated in 0 structures by 0.00 A. Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 0 assignments used, quality = 0.00: Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 0 out of 5 assignments used, quality = 0.00: HA GLN 91 + QD PHE 50 far 0 96 0 - 5.6-6.3 HA ARG 46 + QD PHE 50 far 0 76 0 - 6.8-7.7 HA LEU 89 + QD PHE 50 far 0 78 0 - 8.8-9.3 HA PRO 112 + QD PHE 50 far 0 78 0 - 9.4-9.9 HA GLN 59 + QD PHE 50 far 0 100 0 - 9.8-10.1 Violated in 20 structures by 1.55 A. Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 5.01 A increased from 4.45 A): 1 out of 5 assignments used, quality = 0.95: HA PHE 92 + QE PHE 50 OK 95 96 100 100 4.1-4.8 3240/2.2=79, 2394/271=77, 1604/266=66, 3232/267=58 HA GLN 91 - QE PHE 50 far 0 97 0 - 7.3-8.0 HA GLN 59 - QE PHE 50 far 0 71 0 - 8.1-8.4 HA ARG 46 - QE PHE 50 far 0 100 0 - 8.8-9.8 HA PRO 112 - QE PHE 50 far 0 100 0 - 9.0-9.7 Violated in 0 structures by 0.00 A. Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 1 out of 1 assignment used, quality = 0.99: H GLN 91 + HZ PHE 47 OK 99 100 100 100 3.1-3.6 1150=87, 3.0/87=60, 3155/88=51, 4.9/295=44...(11) 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 1 assignment used, quality = 0.00: H CYS 69 + HZ PHE 47 far 0 96 0 - 5.5-6.5 Violated in 20 structures by 1.30 A. Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.70 A increased from 4.42 A): 1 out of 3 assignments used, quality = 0.98: HA GLN 91 + HZ PHE 47 OK 98 100 100 98 4.3-4.6 3.0/85=69, 4.0/295=61, ~98=43, 2.5/288=43...(6) HA PHE 92 - HZ PHE 47 far 0 73 0 - 6.3-6.8 HA PRO 112 - HZ PHE 47 far 0 97 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 1 out of 3 assignments used, quality = 0.94: HA VAL 88 + HZ PHE 47 OK 94 96 100 99 2.2-3.0 3153=56, 95/2.2=51, 3.2/294=41, 3.0/321=35...(13) HA3 GLY 94 - HZ PHE 47 far 0 60 0 - 7.7-8.2 HA LEU 93 - HZ PHE 47 far 0 73 0 - 9.4-9.9 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 4 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - HZ PHE 47 far 0 89 0 - 4.8-5.9 HZ2 TRP 72 - HZ PHE 47 far 0 90 0 - 7.3-8.1 H GLU 67 - HZ PHE 47 far 0 99 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.55 A increased from 4.28 A): 1 out of 1 assignment used, quality = 0.98: H CYS 69 + QE PHE 47 OK 98 100 100 99 3.7-4.4 96/2.2=81, 984/312=50, 199=46, 4.3/2524=39...(7) 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 1 assignment used, quality = 0.00: HA ALA 61 + QE PHE 47 far 0 99 0 - 7.7-8.7 Violated in 20 structures by 3.74 A. Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 2 out of 3 assignments used, quality = 0.73: HA LEU 65 + QE PHE 47 OK 63 63 100 100 2.7-3.7 102/2.2=74, 3.0/315=67, 3.7/319=61, 3.7/2397=56...(8) HA GLN 91 + QE PHE 47 OK 29 73 40 98 4.1-4.7 3.0/98=56, 2.5/314=38, 3.6/425=38, ~1150=37...(9) HA LEU 89 - QE PHE 47 far 0 97 0 - 6.4-7.0 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 3 assignments used, quality = 0.96: HA VAL 88 + QE PHE 47 OK 96 96 100 100 1.9-2.8 88/2.2=82, 3154=76, 3.2/316=57, 3.2/2762=47...(16) HA3 GLY 94 - QE PHE 47 far 0 60 0 - 7.4-7.9 HA LEU 93 - QE PHE 47 far 0 73 0 - 9.4-9.7 Violated in 0 structures by 0.00 A. Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 1 out of 2 assignments used, quality = 0.96: H CYS 69 + QD PHE 47 OK 96 97 100 99 2.7-3.6 200=76, 91/2.2=59, 4.3/301=48, 4.3/2523=38...(9) H LEU 65 - QD PHE 47 far 0 60 0 - 5.0-5.6 Violated in 0 structures by 0.00 A. Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 0 out of 3 assignments used, quality = 0.00: H ARG 70 + QD PHE 47 far 0 100 0 - 5.4-6.1 H LEU 73 + QD PHE 47 far 0 60 0 - 6.4-7.3 H GLU 41 + QD PHE 47 far 0 100 0 - 9.8-10.3 Violated in 20 structures by 0.86 A. Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 1 out of 2 assignments used, quality = 0.62: H GLN 91 + QE PHE 47 OK 62 63 100 99 4.0-4.5 1150/2.2=51, ~87=41, 4.0/3205=39, 4.6/425=38...(11) H ARG 70 - QE PHE 47 far 0 90 0 - 5.9-6.4 Violated in 0 structures by 0.00 A. Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 1 out of 5 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 HH2 TRP 72 - QD PHE 47 far 0 60 0 - 4.3-5.0 H GLU 67 - QD PHE 47 far 0 85 0 - 5.3-5.9 HZ2 TRP 72 - QD PHE 47 far 0 100 0 - 6.0-6.7 H TRP 72 - QD PHE 47 far 0 76 0 - 6.3-7.0 Violated in 0 structures by 0.00 A. Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 1 out of 1 assignment used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 100 100 2.2-2.2 2.2=100 Violated in 0 structures by 0.00 A. Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 1 out of 2 assignments used, quality = 0.98: HA PHE 47 + QD PHE 47 OK 98 98 100 99 3.1-3.4 3.7=85, 3.0/131=42, 3.6/137=33, 1975/306=33...(13) HA GLU 41 - QD PHE 47 far 0 63 0 - 7.7-8.5 Violated in 0 structures by 0.00 A. Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 1 out of 3 assignments used, quality = 0.75: HA LEU 65 + QD PHE 47 OK 75 76 100 99 2.2-2.8 3.0/302=58, 3.7/2404=56, 2386=55, 93/2.2=45...(10) HA GLN 91 - QD PHE 47 far 0 60 0 - 5.7-6.2 HA LEU 89 - QD PHE 47 far 0 100 0 - 8.5-9.1 Violated in 0 structures by 0.00 A. Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 5.03 A increased from 4.24 A): 1 out of 5 assignments used, quality = 0.84: HA LEU 45 + QD PHE 47 OK 84 90 100 93 4.7-5.0 673/131=53, 1958/137=51, 8.0/1837=22, 764/8.1=22...(9) HA ARG 66 - QD PHE 47 far 2 81 3 - 5.2-6.2 HA LEU 62 - QD PHE 47 far 0 100 0 - 6.7-7.4 HA LEU 84 - QD PHE 47 far 0 90 0 - 6.8-7.4 HA3 GLY 94 - QD PHE 47 far 0 78 0 - 8.8-9.4 Violated in 1 structures by 0.00 A. Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 0 assignments used, quality = 0.00: Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 2 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - QD PHE 92 far 0 89 0 - 8.0-9.1 Violated in 0 structures by 0.00 A. Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 2 out of 3 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 100 100 100 100 3.1-3.5 440=100, 444/2.4=81, 3294/3289=50, 421/4.5=49...(18) H LEU 62 + QD PHE 92 OK 98 98 100 100 3.5-4.5 186=74, 187/2.2=60, 2313/147=57, 3.0/1852=52...(11) H GLN 64 - QD PHE 92 far 0 100 0 - 6.2-7.1 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 8 assignments used, quality = 0.93: HA LEU 62 + QD PHE 92 OK 79 100 80 99 2.8-4.4 1852=58, 147/147=56, 2368/2395=47, 3.0/186=47...(11) HA LEU 93 + QD PHE 92 OK 65 65 100 99 3.0-3.9 3.0/440=59, 3.9/3289=46, 3332/148=37, 3.9/3296=35...(13) HA GLU 113 - QD PHE 92 far 0 85 0 - 5.5-6.2 HD3 PRO 112 - QD PHE 92 far 0 65 0 - 6.1-6.7 HA2 GLY 94 - QD PHE 92 far 0 98 0 - 7.1-7.7 HA3 GLY 94 - QD PHE 92 far 0 78 0 - 7.2-7.5 HA VAL 104 - QD PHE 92 far 0 87 0 - 8.2-9.0 HA ARG 66 - QD PHE 92 far 0 81 0 - 8.6-9.3 Violated in 0 structures by 0.00 A. Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 2 out of 7 assignments used, quality = 1.00: HA PHE 92 + QD PHE 92 OK 95 96 100 99 2.3-2.9 3.7=75, 2394/2395=40, 3.6/440=37, 3.0/129=36...(14) HA PRO 112 + QD PHE 92 OK 91 100 100 91 2.7-3.5 3742/1687=42, 2289/147=38, 3744/3200=32, 3743/2760=23...(9) HA GLN 59 - QD PHE 92 far 0 71 0 - 6.0-6.6 HA GLN 91 - QD PHE 92 far 0 97 0 - 6.6-6.7 HB3 SER 111 - QD PHE 92 far 0 95 0 - 7.9-8.5 HA ILE 100 - QD PHE 92 far 0 57 0 - 9.3-9.8 HA GLN 105 - QD PHE 92 far 0 99 0 - 9.4-10.2 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 1 assignment used, quality = 0.93: QE TYR 52 + QE PHE 92 OK 93 93 100 100 3.2-3.6 115/2.2=64, 233/158=57, 240/167=47, 46/110=41...(13) Violated in 0 structures by 0.00 A. Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.87: HA PRO 58 + QE PHE 92 OK 87 87 100 100 2.0-2.4 2.3/159=81, 2.3/156=77, 116/2.2=68, 1605/158=63...(16) Violated in 0 structures by 0.00 A. Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 0 out of 7 assignments used, quality = 0.00: HA PRO 112 + QE PHE 92 far 0 97 0 - 4.3-4.9 HA PHE 92 + QE PHE 92 far 0 73 0 - 4.5-4.7 HA GLN 59 + QE PHE 92 far 0 95 0 - 4.7-5.5 HB3 SER 111 + QE PHE 92 far 0 71 0 - 8.4-9.0 HA GLN 91 + QE PHE 92 far 0 100 0 - 8.6-8.7 QA GLY 121 + QE PHE 92 far 0 99 0 - 8.9-9.2 HA GLN 105 + QE PHE 92 far 0 100 0 - 9.6-10.4 Violated in 20 structures by 0.48 A. Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.85 A increased from 4.08 A): 2 out of 7 assignments used, quality = 0.78: HA LEU 93 + QE PHE 92 OK 65 65 100 99 4.3-5.0 3.9/164=73, 3332/165=55, ~440=52, 107/2.2=41...(9) HA LEU 62 + QE PHE 92 OK 37 100 38 100 4.3-5.5 1852/2.2=77, 3.0/132=74, 147/166=68, 4.6/158=67...(9) HA GLU 113 - QE PHE 92 far 0 85 0 - 5.2-5.9 HA VAL 104 - QE PHE 92 far 0 87 0 - 7.1-8.0 HD3 PRO 112 - QE PHE 92 far 0 65 0 - 7.6-8.2 HA2 GLY 94 - QE PHE 92 far 0 98 0 - 8.5-9.1 HA3 GLY 94 - QE PHE 92 far 0 78 0 - 8.7-9.1 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 2 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 100 100 2.2-2.2 2.2=100 HD2 HIS 51 - HZ PHE 92 far 0 89 0 - 9.9-10.9 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 5 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 100 100 2.2-2.2 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 100 100 2.2-2.2 2.2=100 HE22 GLN 59 - QE PHE 92 far 0 93 0 - 5.6-6.3 HE22 GLN 64 - QE PHE 92 far 0 60 0 - 7.7-10.2 HE22 GLN 107 - QE PHE 92 far 0 100 0 - 8.4-9.7 Violated in 0 structures by 0.00 A. Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 1 out of 1 assignment used, quality = 0.93: QE TYR 52 + HZ PHE 92 OK 93 93 100 100 3.4-4.3 109/2.2=77, 3974/181=54, 46/116=53, 240/183=50...(11) Violated in 3 structures by 0.00 A. Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 1 out of 1 assignment used, quality = 0.99: HA PRO 58 + HZ PHE 92 OK 99 99 100 100 3.0-3.3 2.3/170=86, 2.3/168=86, 110/2.2=63, 46/115=55...(12) Violated in 0 structures by 0.00 A. Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 1 out of 4 assignments used, quality = 0.97: HA ALA 116 + HZ PHE 92 OK 97 97 100 100 1.9-2.3 3892=71, 2.1/176=58, 2136/168=34, ~162=33...(17) HA GLN 59 - HZ PHE 92 far 0 81 0 - 5.4-6.1 HA ALA 115 - HZ PHE 92 far 0 100 0 - 5.6-6.1 HA LEU 89 - HZ PHE 92 far 0 100 0 - 7.8-8.2 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 2 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 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 1 assignment used, quality = 0.95: HA LEU 87 + HH2 TRP 72 OK 95 96 100 99 4.0-4.9 847/204=87, 3.9/205=67, 4.3/203=63, 5.4/3072=37 Violated in 1 structures by 0.00 A. Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 87 + HZ2 TRP 72 far 0 100 0 - 6.1-7.0 Violated in 20 structures by 2.30 A. Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 1 out of 1 assignment used, quality = 0.95: HB2 TRP 72 + HE3 TRP 72 OK 95 97 100 99 2.4-2.5 1.8/124=72, 4.2=71, 212/2.5=34, 2638/123=31...(10) Violated in 0 structures by 0.00 A. Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 1 out of 1 assignment used, quality = 0.91: HA CYS 69 + HE3 TRP 72 OK 91 98 100 93 1.7-2.3 213/2.5=58, 2637/124=37, 2638/122=35, 3.6/136=32...(7) 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 1 assignment used, quality = 0.98: HB3 TRP 72 + HE3 TRP 72 OK 98 99 100 100 3.4-3.9 1.8/122=77, 4.2=76, 2633/125=36, 2637/123=34...(13) Violated in 2 structures by 0.00 A. Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 1 out of 6 assignments used, quality = 0.94: QB ALA 43 + HE3 TRP 72 OK 94 98 100 96 3.7-4.4 2633/124=58, 2635/122=51, 1632/5.1=50, 1652/6.0=35...(6) ?HB3 LEU 73 - HE3 TRP 72 poor 15 46 33 - 3.8-6.4 QG ARG 48 - HE3 TRP 72 far 0 100 0 - 5.1-8.4 QG ARG 46 - HE3 TRP 72 far 0 60 0 - 6.2-9.3 HG LEU 45 - HE3 TRP 72 far 0 100 0 - 7.8-9.7 QG ARG 66 - HE3 TRP 72 far 0 65 0 - 9.0-9.8 Violated in 0 structures by 0.00 A. Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 100 100 2.6-2.6 2.6=100 Violated in 0 structures by 0.00 A. Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 100 100 2.8-2.8 2.8=100 Violated in 0 structures by 0.00 A. Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 1 out of 1 assignment used, quality = 0.78: H PHE 92 + QD PHE 92 OK 78 78 100 100 4.1-4.2 4.5=96, 3250/2.4=78, 2401/2395=50, 4.7/440=49...(18) Violated in 0 structures by 0.00 A. Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 1 out of 4 assignments used, quality = 0.56: H ALA 61 + QE PHE 92 OK 56 57 98 99 4.0-4.6 2.9/158=85, 4.6/132=46, ~171=39, 869=37...(12) H ALA 117 - QE PHE 92 poor 20 100 20 - 4.6-5.1 H GLY 94 - QE PHE 92 far 0 90 0 - 7.0-7.4 H GLU 90 - QE PHE 92 far 0 96 0 - 8.8-9.1 Violated in 2 structures by 0.01 A. Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.86 A increased from 4.57 A): 1 out of 1 assignment used, quality = 0.68: H VAL 119 + QE PHE 92 OK 68 68 100 100 4.4-4.8 4.0/163=73, 582=65, 4.0/3977=60, 627/2.2=46...(11) Violated in 0 structures by 0.00 A. Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 1 out of 4 assignments used, quality = 0.99: H LEU 62 + QE PHE 92 OK 99 99 100 100 3.3-4.3 187=83, 882/158=75, 186/2.2=68, 888/166=52...(13) H LEU 93 - QE PHE 92 far 0 78 0 - 5.1-5.5 H GLN 64 - QE PHE 92 far 0 89 0 - 7.0-7.8 H ALA 102 - QE PHE 92 far 0 57 0 - 9.9-10.7 Violated in 0 structures by 0.00 A. Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.99: H ALA 116 + QE PHE 92 OK 97 97 100 100 2.8-3.5 964=82, 2.9/162=80, 982/1688=75, ~117=53...(14) H GLN 59 + QE PHE 92 OK 52 99 53 100 4.7-5.2 4.1/159=62, 3.6/110=62, 4.1/156=59, 840/162=48...(11) H GLN 101 - QE PHE 92 far 0 100 0 - 7.8-8.6 H LEU 89 - QE PHE 92 far 0 96 0 - 8.3-8.6 Violated in 0 structures by 0.00 A. Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 5.16 A increased from 4.58 A): 1 out of 1 assignment used, quality = 0.62: HE ARG 48 + HH2 TRP 72 OK 62 100 100 62 3.3-4.9 1345=53, 2.9/1988=20 Violated in 0 structures by 0.00 A. Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 1 assignment used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 100 100 5.0-5.0 5.0=100 Violated in 0 structures by 0.00 A. Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 5.50 A increased from 4.59 A): 1 out of 2 assignments used, quality = 0.87: H ARG 70 + HE3 TRP 72 OK 87 100 98 89 5.1-5.7 3.6/123=86, 222/8.8=23 H GLU 41 - HE3 TRP 72 far 0 100 0 - 8.0-8.7 Violated in 6 structures by 0.04 A. Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 2 assignments used, quality = 0.00: H CYS 49 + HE3 TRP 72 far 0 90 0 - 7.9-8.9 H LEU 84 + HE3 TRP 72 far 0 100 0 - 8.5-9.3 Violated in 20 structures by 3.06 A. Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 0 out of 1 assignment used, quality = 0.00: HA LEU 86 + HZ2 TRP 72 far 0 76 0 - 8.5-9.2 Violated in 20 structures by 4.13 A. Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 0 out of 1 assignment used, quality = 0.00: HA ALA 43 + HZ2 TRP 72 far 0 92 0 - 9.5-10.3 Violated in 20 structures by 5.01 A. Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 5.50 A increased from 4.66 A): 1 out of 1 assignment used, quality = 0.92: QE TYR 52 + QD PHE 92 OK 92 92 100 100 5.0-5.5 109/2.2=98, 115/3.8=79, 240/153=67, 233/144=62...(7) Violated in 0 structures by 0.00 A. Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QD PHE 92 OK 83 83 100 100 2.3-2.4 2.4=100 HD2 ARG 66 - QD PHE 92 far 0 99 0 - 8.8-10.5 Violated in 0 structures by 0.00 A. Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 0 out of 5 assignments used, quality = 0.00: HB VAL 88 + QD PHE 92 far 0 100 0 - 6.6-7.0 HG3 GLU 60 + QD PHE 92 far 0 63 0 - 8.2-9.1 QB GLN 107 + QD PHE 92 far 0 65 0 - 8.7-10.5 HB2 LEU 87 + QD PHE 92 far 0 100 0 - 8.9-9.2 QG GLU 99 + QD PHE 92 far 0 96 0 - 9.8-11.4 Violated in 20 structures by 1.75 A. Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 2 out of 7 assignments used, quality = 0.91: QB ALA 61 + QD PHE 92 OK 88 89 100 99 2.0-2.8 158/2.2=71, 1598/2395=34, 882/186=33, 171/3.8=31...(13) HB2 LEU 93 + QD PHE 92 OK 28 83 35 96 3.4-5.2 3.1/3289=44, 4.0/440=36, 3.1/3296=31, ~164=26...(14) HB3 PRO 112 - QD PHE 92 far 0 100 0 - 4.0-4.9 HB3 PRO 109 - QD PHE 92 far 0 73 0 - 6.2-6.8 HG LEU 118 - QD PHE 92 far 0 73 0 - 6.3-6.7 HB3 GLU 113 - QD PHE 92 far 0 99 0 - 7.7-8.3 HG LEU 122 - QD PHE 92 far 0 73 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.98: QB ALA 115 + QD PHE 92 OK 97 99 100 98 2.0-2.5 1687=74, 1688/2.2=53, 1678/147=26, 1680/3200=23...(13) HG LEU 62 + QD PHE 92 OK 43 83 53 98 3.1-5.1 2.1/147=54, ~2309=26, ~166=26, 4.3/1852=23...(17) Violated in 0 structures by 0.00 A. Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QD PHE 92 OK 100 100 100 100 2.1-3.4 2308=96, 2309/2.2=56, 2361/2395=44, 3238/2.4=40...(23) Violated in 0 structures by 0.00 A. Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 4.14 A increased from 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD PHE 92 OK 100 100 100 100 3.0-4.1 165/2.2=77, 3318/3289=60, 2.1/153=56, 3353=50...(18) Violated in 0 structures by 0.00 A. Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 2 out of 2 assignments used, quality = 0.94: QD1 LEU 65 + QD PHE 92 OK 81 83 100 98 2.5-2.9 2395=52, 2261/147=34, 2394/3.7=30, 3233/2.4=28...(18) QD2 LEU 93 + QD PHE 92 OK 69 73 100 94 2.1-3.1 164/2.2=52, 3289=36, 767/440=30, 3318/148=29...(12) 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 8 assignments used, quality = 1.00: QG1 VAL 88 + QD PHE 92 OK 100 100 100 100 4.1-4.5 2262/147=72, 2760=70, 1169/4.5=47, 886/186=33...(10) QD1 LEU 93 + QD PHE 92 OK 63 63 100 100 4.0-4.5 2.1/3289=80, ~164=58, 766/440=51, ~3290=48...(12) QD1 LEU 118 - QD PHE 92 far 0 71 0 - 5.2-5.7 QG2 ILE 100 - QD PHE 92 far 0 99 0 - 5.8-6.2 QD2 LEU 118 - QD PHE 92 far 0 99 0 - 6.2-6.6 HB3 LEU 96 - QD PHE 92 far 0 95 0 - 6.5-7.0 QD1 ILE 100 - QD PHE 92 far 0 65 0 - 7.1-7.7 QD2 LEU 86 - QD PHE 92 far 0 89 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.39 A increased from 4.13 A): 1 out of 2 assignments used, quality = 0.64: QG1 VAL 119 + QD PHE 92 OK 64 65 100 98 4.1-4.4 3973/2.2=58, 3319/148=47, ~3977=47, 3972/3.8=43...(9) QD1 LEU 68 - QD PHE 92 far 0 83 0 - 7.8-8.9 Violated in 1 structures by 0.00 A. Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 5.02 A increased from 4.22 A): 2 out of 8 assignments used, quality = 0.98: HB2 PRO 112 + QD PHE 92 OK 92 93 100 99 4.1-5.0 2266/147=72, 3794/2760=54, 2.3/108=48, 3793/3200=35...(9) HB3 PRO 58 + QD PHE 92 OK 76 98 78 100 5.0-5.4 159/2.2=92, 170/3.8=77, ~156=68, ~2170=59...(10) HG2 PRO 109 - QD PHE 92 far 8 78 10 - 5.0-6.0 QB GLU 114 - QD PHE 92 far 0 57 0 - 6.3-6.9 QB GLN 59 - QD PHE 92 far 0 68 0 - 7.3-7.8 HG3 PRO 97 - QD PHE 92 far 0 90 0 - 9.1-9.7 HB2 GLN 101 - QD PHE 92 far 0 65 0 - 9.1-9.9 QB GLN 105 - QD PHE 92 far 0 97 0 - 9.8-10.6 Violated in 0 structures by 0.00 A. Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.82 A increased from 4.53 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 96 + QD PHE 92 OK 99 99 100 100 3.2-4.8 2.1/148=89, 167/2.2=87, 183/3.8=65, ~165=64...(12) Violated in 1 structures by 0.00 A. Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 4.49 A increased from 3.78 A): 1 out of 2 assignments used, quality = 0.83: HB2 PHE 92 + QE PHE 92 OK 83 83 100 100 4.4-4.4 4.4=100 HD2 ARG 66 - QE PHE 92 far 0 99 0 - 9.4-11.5 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 1 assignment used, quality = 0.00: HD3 PRO 97 + QE PHE 92 far 0 65 0 - 6.4-7.2 Violated in 20 structures by 2.50 A. Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 1 out of 5 assignments used, quality = 1.00: HB2 PRO 58 + QE PHE 92 OK 100 100 100 100 2.8-3.4 168/2.2=83, 1.8/159=82, 2.3/110=64, 2170=62...(20) HG2 GLU 60 - QE PHE 92 far 0 89 0 - 7.2-8.4 HG2 GLN 101 - QE PHE 92 far 0 92 0 - 7.2-7.7 HG2 GLU 114 - QE PHE 92 far 0 100 0 - 8.4-9.0 QG GLN 105 - QE PHE 92 far 0 97 0 - 9.6-10.7 Violated in 0 structures by 0.00 A. Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.81 A increased from 4.05 A): 2 out of 8 assignments used, quality = 0.99: HB VAL 119 + QE PHE 92 OK 98 98 100 100 3.4-4.8 2.1/163=96, 2.1/3977=82, 3966/2.2=76, ~174=68...(13) HG2 PRO 58 + QE PHE 92 OK 72 87 83 100 4.8-5.2 2.3/159=88, 2.3/156=85, ~170=64, ~168=63...(15) QG GLU 54 - QE PHE 92 far 0 92 0 - 6.3-7.9 HB2 GLN 64 - QE PHE 92 far 0 100 0 - 7.8-8.6 HG3 GLU 114 - QE PHE 92 far 0 98 0 - 7.8-8.6 QB GLN 107 - QE PHE 92 far 0 83 0 - 7.9-9.6 HG2 PRO 97 - QE PHE 92 far 0 100 0 - 8.3-8.9 HB2 LEU 89 - QE PHE 92 far 0 95 0 - 8.5-8.8 Violated in 0 structures by 0.00 A. Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 1 out of 8 assignments used, quality = 0.87: QB ALA 61 + QE PHE 92 OK 87 89 100 98 2.2-2.6 1666=58, 144/2.2=44, 171/2.2=34, 2.9/130=34...(12) HG LEU 118 - QE PHE 92 far 0 73 0 - 4.6-4.9 HB2 LEU 93 - QE PHE 92 far 0 83 0 - 5.3-6.5 HB3 PRO 112 - QE PHE 92 far 0 100 0 - 5.9-6.5 HB3 PRO 109 - QE PHE 92 far 0 73 0 - 6.3-6.7 HB3 GLU 113 - QE PHE 92 far 0 99 0 - 7.3-8.0 HG LEU 122 - QE PHE 92 far 0 73 0 - 7.4-8.0 HB3 ARG 103 - QE PHE 92 far 0 99 0 - 8.8-9.6 Violated in 0 structures by 0.00 A. Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 1 out of 7 assignments used, quality = 0.92: HB3 PRO 58 + QE PHE 92 OK 92 92 100 100 2.9-3.3 170/2.2=78, 1.8/156=70, 2.3/110=58, ~168=52...(20) HG2 PRO 109 - QE PHE 92 far 0 90 0 - 4.9-6.4 HB2 PRO 112 - QE PHE 92 far 0 99 0 - 5.5-6.1 QB GLN 59 - QE PHE 92 far 0 83 0 - 6.0-6.6 QB GLU 114 - QE PHE 92 far 0 73 0 - 6.1-6.5 HG3 PRO 97 - QE PHE 92 far 0 97 0 - 8.1-9.0 QB GLN 105 - QE PHE 92 far 0 100 0 - 9.7-10.6 Violated in 0 structures by 0.00 A. Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 95 + QE PHE 92 far 0 98 0 - 5.3-5.8 Violated in 20 structures by 1.46 A. Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + QE PHE 92 OK 90 90 100 100 2.9-3.4 176/2.2=70, 1657=54, ~117=45, 1620/159=44...(20) QG2 THR 56 - QE PHE 92 far 0 83 0 - 5.3-5.8 HG3 GLN 91 - QE PHE 92 far 0 90 0 - 6.8-9.7 Violated in 0 structures by 0.00 A. Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + QE PHE 92 OK 100 100 100 100 2.2-2.8 3973=95, 174/2.2=67, 3951/165=47, 2.1/3977=45...(18) QG2 VAL 88 - QE PHE 92 far 0 90 0 - 7.6-8.1 Violated in 0 structures by 0.00 A. Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.57 A increased from 3.36 A): 1 out of 3 assignments used, quality = 0.55: QD2 LEU 93 + QE PHE 92 OK 55 60 100 91 3.0-3.4 3318/165=36, 149/2.2=35, 3290=32, ~3296=27...(10) QD1 LEU 65 - QE PHE 92 far 0 92 0 - 4.1-4.6 QD1 LEU 87 - QE PHE 92 far 0 60 0 - 9.9-10.6 Violated in 0 structures by 0.00 A. Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE PHE 92 OK 100 100 100 100 2.8-3.7 3354=64, 2.1/167=63, 148/2.2=60, 3951/163=59...(17) Violated in 0 structures by 0.00 A. Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 4.38 A increased from 3.90 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 62 + QE PHE 92 OK 100 100 100 100 3.2-4.2 2309=93, 147/2.2=85, 1618/162=56, 1595/158=51...(21) Violated in 0 structures by 0.00 A. Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE PHE 92 OK 100 100 100 100 2.9-4.1 3349=89, 2.1/165=78, 3949/163=65, 183/2.2=62...(15) Violated in 1 structures by 0.00 A. Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 1 out of 3 assignments used, quality = 1.00: HB2 PRO 58 + HZ PHE 92 OK 100 100 100 100 2.2-2.6 1.8/170=73, 156/2.2=54, 2.3/116=49, ~159=39...(17) HG2 GLN 101 - HZ PHE 92 far 0 92 0 - 8.3-9.1 HG2 GLU 60 - HZ PHE 92 far 0 89 0 - 9.4-10.2 Violated in 0 structures by 0.00 A. Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 4.20 A increased from 3.74 A): 2 out of 6 assignments used, quality = 1.00: HB VAL 119 + HZ PHE 92 OK 98 98 100 100 2.8-4.3 2.1/174=87, 2.1/181=82, 3966=71, ~163=53...(13) HG2 PRO 58 + HZ PHE 92 OK 82 87 95 100 3.9-4.2 2.3/170=82, 2.3/168=81, 3.8/116=49, ~159=46...(14) QG GLU 54 - HZ PHE 92 far 0 92 0 - 6.5-8.4 HG2 PRO 97 - HZ PHE 92 far 0 100 0 - 8.8-9.6 HG3 GLU 114 - HZ PHE 92 far 0 98 0 - 9.6-10.2 QB GLN 107 - HZ PHE 92 far 0 83 0 - 9.6-11.4 Violated in 0 structures by 0.00 A. Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 1 out of 6 assignments used, quality = 0.92: HB3 PRO 58 + HZ PHE 92 OK 92 92 100 100 2.0-2.3 1.8/168=72, 159/2.2=58, 2174=51, 2.3/116=48...(18) HB2 PRO 112 - HZ PHE 92 far 0 99 0 - 6.7-7.5 QB GLN 59 - HZ PHE 92 far 0 83 0 - 6.7-7.2 HG2 PRO 109 - HZ PHE 92 far 0 90 0 - 7.2-8.8 QB GLU 114 - HZ PHE 92 far 0 73 0 - 7.7-8.1 HG3 PRO 97 - HZ PHE 92 far 0 97 0 - 8.7-9.6 Violated in 0 structures by 0.00 A. Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.68 A increased from 4.16 A): 1 out of 8 assignments used, quality = 0.89: QB ALA 61 + HZ PHE 92 OK 89 89 100 100 4.2-4.6 158/2.2=97, 233/115=58, 1605/116=58, 144/3.8=55...(9) HG LEU 118 - HZ PHE 92 far 0 73 0 - 5.8-6.2 HB2 LEU 93 - HZ PHE 92 far 0 83 0 - 7.3-8.5 HB3 PRO 112 - HZ PHE 92 far 0 100 0 - 7.3-8.1 HG LEU 122 - HZ PHE 92 far 0 73 0 - 7.4-8.2 HB3 GLU 113 - HZ PHE 92 far 0 99 0 - 8.4-8.9 HB3 PRO 109 - HZ PHE 92 far 0 73 0 - 8.5-8.8 HB3 ARG 103 - HZ PHE 92 far 0 99 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 1 out of 2 assignments used, quality = 1.00: QG1 VAL 119 + HZ PHE 92 OK 100 100 100 100 2.5-3.3 3972=88, 163/2.2=64, 2.1/181=61, 2.1/3966=40...(16) QG2 VAL 88 - HZ PHE 92 far 0 90 0 - 9.3-9.8 Violated in 0 structures by 0.00 A. Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 1 out of 3 assignments used, quality = 0.90: QB ALA 116 + HZ PHE 92 OK 90 90 100 100 2.4-3.3 2.1/117=77, 162/2.2=67, 1620/170=48, 2132/168=41...(15) QG2 THR 56 - HZ PHE 92 far 0 83 0 - 6.8-7.4 HG3 GLN 91 - HZ PHE 92 far 0 90 0 - 8.8-12.0 Violated in 0 structures by 0.00 A. Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.48 A increased from 4.21 A): 2 out of 2 assignments used, quality = 1.00: QB ALA 115 + HZ PHE 92 OK 100 100 100 100 3.9-4.3 1688/2.2=88, 1687/3.8=66, 4.6/176=52, 5.0/117=49...(6) HG LEU 62 + HZ PHE 92 OK 57 92 65 96 4.2-5.6 ~2309=51, ~166=50, ~2302=43, 180/2.2=33...(7) 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 3 assignments used, quality = 0.99: QB ALA 115 + QE PHE 92 OK 97 100 100 97 1.9-2.3 1688=66, 1687/2.2=54, 1679/165=28, 4.6/162=25...(11) HG LEU 62 + QE PHE 92 OK 53 92 63 92 2.9-5.0 2.1/166=38, ~147=29, ~2308=28, 884/132=24...(12) QB ALA 55 - QE PHE 92 far 0 71 0 - 9.2-9.5 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 2 assignments used, quality = 0.97: QG2 VAL 119 + HZ PHE 92 OK 97 97 100 100 1.8-3.2 3976=76, 2.1/174=75, 3977/2.2=50, 2.1/3966=48...(17) HG LEU 65 - HZ PHE 92 far 0 90 0 - 8.8-9.8 Violated in 0 structures by 0.00 A. Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + HZ PHE 92 OK 100 100 100 100 3.9-4.4 165/2.2=85, 2.1/183=79, 3951/174=75, 148/3.8=57...(11) Violated in 4 structures by 0.01 A. Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 1 out of 1 assignment used, quality = 0.93: QD2 LEU 96 + HZ PHE 92 OK 93 93 100 100 3.0-4.2 2.1/182=67, 167/2.2=66, 3949/174=65, 1753/181=54...(10) Violated in 1 structures by 0.00 A. Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 + HH2 TRP 72 far 10 81 13 - 4.1-6.1 QD ARG 74 + HH2 TRP 72 far 0 98 0 - 9.1-11.1 HD3 PRO 75 + HH2 TRP 72 far 0 68 0 - 9.9-10.8 Violated in 19 structures by 0.97 A. Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 0 out of 3 assignments used, quality = 0.00: HD2 ARG 44 + HZ2 TRP 72 far 4 83 5 - 4.0-5.8 QD ARG 74 + HZ2 TRP 72 far 0 99 0 - 7.8-10.4 HD3 PRO 75 + HZ2 TRP 72 far 0 71 0 - 9.7-10.4 Violated in 19 structures by 0.91 A. Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 4.30 A increased from 3.82 A): 1 out of 3 assignments used, quality = 0.98: HD3 ARG 44 + HZ2 TRP 72 OK 98 100 100 98 3.0-4.3 3.0/199=62, 1836/2.8=45, 200/2.5=37, 3.9/195=33...(10) HB2 CYS 69 - HZ2 TRP 72 far 0 99 0 - 5.8-8.4 HG2 MET 83 - HZ2 TRP 72 far 0 93 0 - 8.1-9.4 Violated in 1 structures by 0.00 A. Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 + HZ2 TRP 72 far 0 68 0 - 5.7-7.9 QB GLU 90 + HZ2 TRP 72 far 0 97 0 - 7.6-8.7 Violated in 20 structures by 2.56 A. Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 0 out of 2 assignments used, quality = 0.00: HG2 GLU 41 + HZ2 TRP 72 far 0 71 0 - 7.5-11.0 HG2 PRO 40 + HZ2 TRP 72 far 0 73 0 - 7.9-8.6 Violated in 20 structures by 3.53 A. Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 4.18 A increased from 3.93 A): 1 out of 8 assignments used, quality = 0.68: HG LEU 87 + HZ2 TRP 72 OK 68 68 100 100 3.6-4.1 2.1/192=79, 203/2.5=68, ~204=52, ~3090=51...(9) HB2 LEU 86 - HZ2 TRP 72 far 0 87 0 - 6.2-7.1 QE MET 83 - HZ2 TRP 72 far 0 98 0 - 6.6-7.5 QB ARG 48 - HZ2 TRP 72 far 0 100 0 - 7.0-8.7 HG LEU 86 - HZ2 TRP 72 far 0 76 0 - 7.4-8.6 HB3 GLU 41 - HZ2 TRP 72 far 0 95 0 - 8.1-9.7 HB2 LEU 45 - HZ2 TRP 72 far 0 65 0 - 8.6-9.9 QB LEU 84 - HZ2 TRP 72 far 0 65 0 - 8.9-9.7 Violated in 1 structures by 0.00 A. Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HZ2 TRP 72 far 15 84 18 - 3.9-5.5 HB3 LEU 86 + HZ2 TRP 72 far 0 100 0 - 5.9-6.5 Violated in 17 structures by 0.75 A. Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 1 out of 2 assignments used, quality = 0.99: QD2 LEU 87 + HZ2 TRP 72 OK 99 100 100 99 2.9-3.4 204/2.5=78, 2.1/190=62, 3134/198=50, 215/4.3=41...(8) ?HB3 LEU 73 - HZ2 TRP 72 far 17 100 18 - 3.9-5.5 Violated in 0 structures by 0.00 A. Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 0 out of 4 assignments used, quality = 0.00: ?HB3 LEU 73 + HZ2 TRP 72 far 17 100 18 - 3.9-5.5 QD2 LEU 86 + HZ2 TRP 72 far 0 99 0 - 7.7-8.1 QG2 VAL 77 + HZ2 TRP 72 far 0 97 0 - 7.8-9.7 QG1 VAL 77 + HZ2 TRP 72 far 0 99 0 - 9.2-12.1 Violated in 16 structures by 0.61 A. Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HZ2 TRP 72 far 16 92 18 - 3.9-5.5 QD1 LEU 86 + HZ2 TRP 72 far 0 71 0 - 5.6-6.1 Violated in 16 structures by 0.53 A. Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 2 out of 3 assignments used, quality = 0.91: HB3 ARG 44 + HZ2 TRP 72 OK 87 100 88 100 3.6-5.7 2.9/199=74, 3.9/186=62, 261/2.8=61, 226/5.0=44...(12) QD1 LEU 73 + HZ2 TRP 72 OK 29 96 30 100 4.6-5.9 2.1/198=90, 3110/192=66, ~207=56, ~262=42...(19) ?HB3 LEU 73 - HZ2 TRP 72 poor 8 41 58 32 3.9-5.5 1777/198=14, 261/2.8=7, 237/1853=6, 1915/1935=5 Violated in 0 structures by 0.00 A. Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 73 + HZ2 TRP 72 OK 98 99 100 100 2.6-4.1 207/2.5=64, 3134/192=56, 1787=46, 262/2.8=43...(20) Violated in 4 structures by 0.02 A. Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 1 out of 1 assignment used, quality = 0.29: HG3 ARG 44 + HZ2 TRP 72 OK 29 97 30 99 3.1-5.5 3.0/186=62, 263/2.8=45, 2.9/195=39, ~253=30...(14) Violated in 14 structures by 0.61 A. Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 5.29 A increased from 4.23 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 44 + HH2 TRP 72 OK 100 100 100 100 3.1-5.4 186/2.5=91, ~199=54, 1836/5.0=48, 1833=42...(8) HB2 CYS 69 + HH2 TRP 72 OK 33 99 45 75 4.6-7.2 ~213=54, 2563/205=29, 1.8/2549=22 HG2 MET 83 - HH2 TRP 72 far 0 93 0 - 8.8-10.0 HB3 PHE 50 - HH2 TRP 72 far 0 100 0 - 9.9-10.8 Violated in 0 structures by 0.00 A. Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 0 out of 2 assignments used, quality = 0.00: QB GLU 90 + HH2 TRP 72 far 0 100 0 - 5.8-6.7 HG3 GLN 71 + HH2 TRP 72 far 0 65 0 - 8.9-13.2 Violated in 20 structures by 2.28 A. Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 0 out of 3 assignments used, quality = 0.00: HB2 LEU 89 + HH2 TRP 72 far 0 100 0 - 9.0-9.8 HG3 GLU 85 + HH2 TRP 72 far 0 98 0 - 9.5-10.0 HG2 PRO 40 + HH2 TRP 72 far 0 100 0 - 9.8-10.4 Violated in 20 structures by 3.60 A. Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 1 out of 8 assignments used, quality = 0.68: HG LEU 87 + HH2 TRP 72 OK 68 68 100 100 1.8-2.7 2.1/204=91, 2.1/205=71, 190/2.5=67, ~192=45...(12) HB2 LEU 86 - HH2 TRP 72 far 0 87 0 - 5.3-6.3 QB ARG 48 - HH2 TRP 72 far 0 100 0 - 5.5-7.2 HG LEU 86 - HH2 TRP 72 far 0 76 0 - 6.9-8.0 QE MET 83 - HH2 TRP 72 far 0 98 0 - 7.1-8.1 QB LEU 84 - HH2 TRP 72 far 0 65 0 - 7.8-8.6 HB2 LEU 45 - HH2 TRP 72 far 0 65 0 - 8.7-9.8 HB3 GLU 41 - HH2 TRP 72 far 0 95 0 - 9.5-10.9 Violated in 0 structures by 0.00 A. Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HH2 TRP 72 OK 100 100 100 100 1.9-2.4 3090=92, 192/2.5=45, 215/2.4=44, 2.1/205=42...(10) HG LEU 65 - HH2 TRP 72 far 0 65 0 - 8.4-11.4 Violated in 0 structures by 0.00 A. Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 4.16 A increased from 3.91 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 87 + HH2 TRP 72 OK 100 100 100 100 3.5-4.2 2.1/204=91, 2.1/203=72, 3133/207=52, 3095=46...(15) QD1 LEU 84 - HH2 TRP 72 far 0 100 0 - 6.6-7.4 QD2 LEU 45 - HH2 TRP 72 far 0 97 0 - 6.8-9.7 QD1 LEU 65 - HH2 TRP 72 far 0 93 0 - 8.7-9.8 Violated in 1 structures by 0.00 A. Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 5.31 A increased from 4.47 A): 2 out of 3 assignments used, quality = 0.98: HB3 ARG 44 + HH2 TRP 72 OK 87 100 88 99 4.0-6.4 195/2.5=60, ~199=55, 261/5.0=51, 3.9/200=45...(10) QD1 LEU 73 + HH2 TRP 72 OK 81 96 85 100 4.2-5.9 2.1/207=97, 3110/204=82, 3115/205=75, ~198=69...(13) ?HB3 LEU 73 - HH2 TRP 72 poor 13 41 33 - 4.6-6.6 Violated in 0 structures by 0.00 A. Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HH2 TRP 72 OK 99 99 100 100 2.8-4.0 198/2.5=69, 3134/204=68, 218/2.4=61, 3133/205=49...(16) Violated in 1 structures by 0.00 A. Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 1 out of 3 assignments used, quality = 0.31: ?HB3 LEU 73 + HE3 TRP 72 OK 31 100 33 95 3.8-6.4 1894/211=56, 1919/1925=44, 753/6.2=43, 1896/1934=31...(7) QD2 LEU 68 - HE3 TRP 72 far 2 90 3 - 3.1-5.5 HG LEU 65 - HE3 TRP 72 far 0 71 0 - 7.0-9.4 Violated in 16 structures by 1.27 A. Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.64 A increased from 4.12 A): 3 out of 5 assignments used, quality = 0.88: QD1 LEU 87 + HE3 TRP 72 OK 76 76 100 100 3.8-4.5 216/2.5=82, ~215=56, ~3089=55, 3133/211=44...(9) HG LEU 73 + HE3 TRP 72 OK 40 60 68 100 3.3-6.7 2.1/211=77, 3.0/208=74, ~218=51, 2.1/1925=51...(14) ?HB3 LEU 73 + HE3 TRP 72 OK 20 96 33 64 3.8-6.4 2636/122=22, 1932/211=19, 754/6.2=18, 1901/8.0=11...(7) QD1 LEU 84 - HE3 TRP 72 far 0 76 0 - 5.6-6.5 QD1 LEU 65 - HE3 TRP 72 far 0 98 0 - 7.8-8.8 Violated in 0 structures by 0.00 A. Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 73 + HE3 TRP 72 OK 84 99 85 100 3.0-5.5 2.1/211=65, 3.1/208=61, 1925=53, ~218=43...(15) HB3 ARG 44 + HE3 TRP 72 OK 76 99 90 85 3.2-5.1 1825/125=32, 261/5.3=29, 226/5.1=28, 195/5.0=24...(7) ?HB3 LEU 73 - HE3 TRP 72 poor 13 40 33 - 3.8-6.4 QD2 LEU 62 - HE3 TRP 72 far 0 100 0 - 9.8-10.7 Violated in 1 structures by 0.00 A. Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.53 A increased from 4.26 A): 1 out of 1 assignment used, quality = 0.99: QD2 LEU 73 + HE3 TRP 72 OK 99 99 100 100 3.4-4.6 218/2.5=73, 3.1/208=69, 207/4.3=55, 2.1/1925=49...(17) Violated in 3 structures by 0.01 A. Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 5.00 A increased from 4.00 A): 1 out of 1 assignment used, quality = 0.99: HB2 TRP 72 + HZ3 TRP 72 OK 99 100 100 99 4.8-4.9 122/2.5=80, ~124=69, 2638/213=54, 6.4=47...(8) Violated in 0 structures by 0.00 A. Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 1 out of 1 assignment used, quality = 0.83: HA CYS 69 + HZ3 TRP 72 OK 83 90 100 92 2.8-3.8 123/2.5=73, 2638/212=34, 2637/6.4=24, 2556/216=17...(8) Violated in 0 structures by 0.00 A. Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 0 out of 2 assignments used, quality = 0.00: HB3 TRP 72 + HZ3 TRP 72 far 0 100 0 - 5.6-6.1 QB PRO 40 + HZ3 TRP 72 far 0 57 0 - 7.6-7.9 Violated in 20 structures by 1.57 A. Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 87 + HZ3 TRP 72 OK 100 100 100 100 3.3-3.9 204/2.4=80, 3089=75, 2.1/216=67, 3134/218=48...(11) ?HB3 LEU 73 - HZ3 TRP 72 far 2 100 3 - 4.1-6.9 HG LEU 65 - HZ3 TRP 72 far 0 76 0 - 6.4-9.2 Violated in 1 structures by 0.00 A. Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 1 out of 6 assignments used, quality = 0.75: QD1 LEU 87 + HZ3 TRP 72 OK 75 76 100 99 3.0-3.6 2.1/215=74, ~204=49, ~3090=48, 3094/2.5=40...(9) HG LEU 73 - HZ3 TRP 72 poor 18 60 30 - 4.1-7.1 ?HB3 LEU 73 - HZ3 TRP 72 far 7 96 8 - 4.1-6.9 QD1 LEU 84 - HZ3 TRP 72 far 0 76 0 - 5.9-6.8 QD1 LEU 65 - HZ3 TRP 72 far 0 98 0 - 7.1-8.2 QD2 LEU 89 - HZ3 TRP 72 far 0 71 0 - 9.8-10.5 Violated in 0 structures by 0.00 A. Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.95 A increased from 4.40 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 73 + HZ3 TRP 72 OK 97 100 98 100 3.5-5.1 2.1/218=89, 3110/215=79, ~207=61, 3115/216=60...(17) HB3 ARG 44 + HZ3 TRP 72 OK 76 97 88 89 3.9-6.1 210/2.5=41, 195/4.3=38, 261/5.9=36, 206/2.4=33...(6) ?HB3 LEU 73 - HZ3 TRP 72 poor 13 40 33 - 4.1-6.9 QD2 LEU 62 - HZ3 TRP 72 far 0 100 0 - 9.1-9.7 Violated in 0 structures by 0.00 A. Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 73 + HZ3 TRP 72 OK 100 100 100 100 3.1-4.2 207/2.4=70, 3134/215=62, 211/2.5=61, 198/4.3=48...(18) Violated in 3 structures by 0.00 A. Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 1 out of 1 assignment used, quality = 0.92: HB2 TRP 72 + HD1 TRP 72 OK 92 92 100 100 3.8-3.9 3.8=100 Violated in 0 structures by 0.00 A. Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 2 out of 3 assignments used, quality = 0.98: HB3 TRP 72 + HD1 TRP 72 OK 91 97 100 93 2.9-3.3 3.8=61, 3.0/50=50, 750/316=17, 124/5.1=16...(10) QB PRO 40 + HD1 TRP 72 OK 81 89 100 91 1.9-2.0 2.2/51=45, 2.2/221=40, 2.2/222=34, 1567=31...(8) HA ARG 44 - HD1 TRP 72 far 0 83 0 - 4.6-5.8 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 3 assignments used, quality = 0.74: HG2 PRO 40 + HD1 TRP 72 OK 74 76 100 97 4.0-4.2 1.8/222=69, 2.2/1567=64, 3.8/51=55, 6.0/52=26 HG2 GLU 41 - HD1 TRP 72 far 0 68 0 - 6.2-8.4 HG3 GLU 76 - HD1 TRP 72 far 0 99 0 - 7.8-12.0 Violated in 0 structures by 0.00 A. Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.61 A increased from 4.10 A): 1 out of 3 assignments used, quality = 0.99: HG3 PRO 40 + HD1 TRP 72 OK 99 99 100 99 4.1-4.5 1.8/221=85, 2.2/1567=73, 3.8/51=62, 6.0/52=31 HB3 PRO 38 - HD1 TRP 72 far 0 71 0 - 9.2-11.1 QB PRO 75 - HD1 TRP 72 far 0 90 0 - 9.4-10.0 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 5 assignments used, quality = 0.00: QB ALA 43 + HD1 TRP 72 far 0 95 0 - 4.6-5.0 HG LEU 45 + HD1 TRP 72 far 0 99 0 - 7.9-11.2 QG ARG 48 + HD1 TRP 72 far 0 100 0 - 8.3-11.3 QG ARG 46 + HD1 TRP 72 far 0 71 0 - 9.0-11.5 Violated in 20 structures by 1.07 A. Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 0 out of 3 assignments used, quality = 0.00: ?HB3 LEU 73 + HD1 TRP 72 far 17 100 18 - 3.9-5.5 QG2 VAL 77 + HD1 TRP 72 far 0 87 0 - 7.4-9.3 QG1 VAL 77 + HD1 TRP 72 far 0 100 0 - 8.0-11.3 Violated in 16 structures by 0.70 A. Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 0 out of 2 assignments used, quality = 0.00: ?HB3 LEU 73 + HD1 TRP 72 far 16 91 18 - 3.9-5.5 QD1 LEU 86 + HD1 TRP 72 far 0 97 0 - 8.5-9.0 Violated in 19 structures by 0.86 A. Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 1 out of 3 assignments used, quality = 0.90: HB3 ARG 44 + HD1 TRP 72 OK 90 97 95 97 3.2-4.5 261/2.6=45, 4.0/54=39, ~256=34, 3.0/1842=33...(13) ?HB3 LEU 73 - HD1 TRP 72 poor 9 43 20 - 3.9-5.5 QD1 LEU 73 - HD1 TRP 72 far 0 73 0 - 4.9-6.8 Violated in 4 structures by 0.05 A. Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 5.31 A increased from 4.25 A): 1 out of 1 assignment used, quality = 0.87: QD2 LEU 73 + HD1 TRP 72 OK 87 99 88 100 4.6-5.7 262/2.6=78, 198/5.0=63, 211/5.1=56, 106/5.9=53...(16) Violated in 4 structures by 0.06 A. Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 1 out of 3 assignments used, quality = 0.96: HD3 PRO 97 + QE TYR 52 OK 96 96 100 100 3.0-3.7 241/2.2=81, ~40=63, 1.8/3423=54, 2.3/3429=53...(15) QD ARG 124 - QE TYR 52 far 0 65 0 - 7.5-11.8 QD ARG 103 - QE TYR 52 far 0 100 0 - 9.3-10.3 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 2 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 0 71 0 - 5.9-6.6 Violated in 0 structures by 0.00 A. Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 4.29 A increased from 3.81 A): 1 out of 2 assignments used, quality = 0.95: HB2 PRO 58 + QE TYR 52 OK 95 95 100 100 3.9-4.3 1.8/232=95, 2.3/46=89, 3.0/48=76, 2131/238=53...(14) HG2 GLU 60 - QE TYR 52 far 0 100 0 - 7.0-8.0 Violated in 0 structures by 0.00 A. Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 1 out of 6 assignments used, quality = 0.84: QG GLU 54 + QE TYR 52 OK 84 93 95 95 1.9-3.7 2190=51, 3.3/2183=38, 2191/2.2=34, 2.1/2193=26...(13) HB VAL 119 - QE TYR 52 far 12 99 13 - 2.7-5.1 HG2 PRO 97 - QE TYR 52 far 2 99 3 - 3.4-4.7 HG2 PRO 58 - QE TYR 52 far 0 89 0 - 4.1-4.6 QG GLU 125 - QE TYR 52 far 0 68 0 - 7.9-12.8 HB2 GLN 64 - QE TYR 52 far 0 100 0 - 9.2-9.9 Violated in 1 structures by 0.03 A. Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 1 out of 8 assignments used, quality = 0.62: HB3 PRO 58 + QE TYR 52 OK 62 63 100 99 2.5-3.2 2.3/46=64, 3.0/48=51, 1.8/230=47, 1747/240=29...(14) QB GLU 54 - QE TYR 52 far 3 60 5 - 3.2-4.4 HB3 PRO 97 - QE TYR 52 far 0 96 0 - 5.4-6.2 QB GLU 99 - QE TYR 52 far 0 100 0 - 6.0-7.5 HG3 GLN 101 - QE TYR 52 far 0 99 0 - 7.0-8.2 HB2 GLN 101 - QE TYR 52 far 0 97 0 - 7.8-9.7 HB2 GLU 125 - QE TYR 52 far 0 96 0 - 8.1-14.0 QG PRO 126 - QE TYR 52 far 0 81 0 - 8.2-14.6 Violated in 0 structures by 0.00 A. Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 3.66 A increased from 2.93 A): 1 out of 7 assignments used, quality = 0.95: QB ALA 61 + QE TYR 52 OK 95 96 100 100 3.2-3.6 244/2.2=85, 1664=65, 1605/46=53, 158/109=42...(12) HG LEU 122 - QE TYR 52 far 0 60 0 - 5.8-7.1 HB2 ARG 124 - QE TYR 52 far 0 99 0 - 7.6-11.4 HB3 ARG 103 - QE TYR 52 far 0 97 0 - 7.7-9.5 HG LEU 118 - QE TYR 52 far 0 60 0 - 7.7-8.6 HB2 LEU 93 - QE TYR 52 far 0 71 0 - 8.9-9.9 HB3 PRO 112 - QE TYR 52 far 0 100 0 - 9.8-10.8 Violated in 0 structures by 0.00 A. Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 1 out of 2 assignments used, quality = 0.67: HG12 ILE 100 + QE TYR 52 OK 67 68 100 98 2.4-3.3 2.1/3485=77, ~3486=40, 3469/240=29, 3375/3423=25...(9) QB ALA 95 - QE TYR 52 far 0 98 0 - 6.0-6.3 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 3 assignments used, quality = 0.00: QB ALA 115 + QE TYR 52 far 0 73 0 - 6.3-6.9 QB ALA 55 + QE TYR 52 far 0 100 0 - 6.5-6.8 QB ALA 102 + QE TYR 52 far 0 89 0 - 8.9-9.8 Violated in 20 structures by 1.63 A. Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.64 A increased from 4.13 A): 1 out of 2 assignments used, quality = 1.00: QG2 THR 56 + QE TYR 52 OK 100 100 100 100 3.8-4.5 1769=92, 248/2.2=71, 1768/233=70, 1764/2183=50...(18) HG3 GLN 91 - QE TYR 52 far 0 100 0 - 9.1-11.7 Violated in 0 structures by 0.00 A. Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 2 out of 8 assignments used, quality = 0.96: QD1 ILE 100 + QE TYR 52 OK 94 97 100 97 1.9-3.2 3485=61, 2.1/234=47, 3876/231=40, 3486/2.2=34...(8) QG2 ILE 100 + QE TYR 52 OK 32 98 35 94 2.9-4.0 3.0/3485=43, 3465/240=42, 3.2/234=38, 1614/228=31...(9) QD2 LEU 122 - QE TYR 52 far 0 76 0 - 4.8-5.9 HB3 LEU 96 - QE TYR 52 far 0 60 0 - 5.1-5.6 QD1 LEU 122 - QE TYR 52 far 0 78 0 - 5.4-6.8 QQG VAL 104 - QE TYR 52 far 0 85 0 - 6.1-6.9 QD2 LEU 118 - QE TYR 52 far 0 73 0 - 8.2-8.9 QG1 VAL 88 - QE TYR 52 far 0 90 0 - 8.3-9.0 Violated in 0 structures by 0.00 A. Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.71 A increased from 3.49 A): 1 out of 2 assignments used, quality = 0.98: QG2 VAL 119 + QE TYR 52 OK 98 98 100 100 2.4-3.6 3974=69, 250/2.2=66, 1753/240=47, 2.1/3975=36...(15) HG LEU 65 - QE TYR 52 far 0 100 0 - 8.8-10.3 Violated in 0 structures by 0.00 A. Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 5.14 A increased from 4.57 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QE TYR 52 OK 100 100 100 100 4.0-4.9 2.1/240=99, 251/2.2=82, ~252=77, 165/109=70...(13) Violated in 0 structures by 0.00 A. Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 96 + QE TYR 52 OK 100 100 100 100 2.4-3.4 252/2.2=73, 3346=62, 1753/238=44, 1747/232=36...(17) Violated in 0 structures by 0.00 A. Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 1 out of 3 assignments used, quality = 0.99: HD3 PRO 97 + QD TYR 52 OK 99 99 100 100 2.1-3.0 1.8/40=86, 228/2.2=55, 3327/252=46, 3421=43...(14) HB2 PHE 50 - QD TYR 52 far 0 89 0 - 8.7-9.1 QD ARG 124 - QD TYR 52 far 0 81 0 - 8.8-13.6 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 2 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 100 100 2.1-2.2 2.1=100 HB2 ASP 120 - QD TYR 52 far 0 71 0 - 7.9-8.4 Violated in 0 structures by 0.00 A. Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.94 A increased from 3.32 A): 2 out of 7 assignments used, quality = 0.88: QG GLU 54 + QD TYR 52 OK 78 83 95 99 3.4-4.5 231/2.2=84, 2191=54, 3.3/2184=40, ~2193=33...(12) HG2 PRO 97 + QD TYR 52 OK 45 100 45 100 3.5-4.8 2.3/40=83, 2.3/241=73, 3429/2.2=45, 1.8/3432=40...(14) HB VAL 119 - QD TYR 52 far 0 93 0 - 4.6-6.4 HG2 PRO 58 - QD TYR 52 far 0 76 0 - 6.1-6.4 HB2 GLN 64 - QD TYR 52 far 0 100 0 - 7.5-8.3 HB2 PRO 126 - QD TYR 52 far 0 63 0 - 9.6-19.3 QG GLU 125 - QD TYR 52 far 0 83 0 - 9.6-14.6 Violated in 0 structures by 0.00 A. Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 1 out of 7 assignments used, quality = 0.89: QB ALA 61 + QD TYR 52 OK 89 96 100 93 2.0-2.7 1665=48, 233/2.2=40, 1605/42=25, 266/60=22...(10) HG LEU 122 - QD TYR 52 far 0 60 0 - 7.7-8.7 HB2 LEU 93 - QD TYR 52 far 0 71 0 - 8.0-8.9 HB3 ARG 103 - QD TYR 52 far 0 97 0 - 8.4-10.6 HG LEU 118 - QD TYR 52 far 0 60 0 - 8.7-9.6 HB3 PRO 112 - QD TYR 52 far 0 100 0 - 9.2-9.9 HB2 ARG 124 - QD TYR 52 far 0 99 0 - 9.4-13.4 Violated in 0 structures by 0.00 A. Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 4.23 A increased from 3.56 A): 2 out of 7 assignments used, quality = 0.93: HG3 PRO 97 + QD TYR 52 OK 81 99 83 100 3.5-4.6 2.3/40=90, 2.3/241=81, 3432=50, ~228=44...(15) HB3 PRO 58 + QD TYR 52 OK 64 89 73 100 4.2-4.6 2.3/42=77, ~46=53, ~230=49, 2140/250=48...(12) QB GLN 59 - QD TYR 52 far 0 87 0 - 7.3-7.8 HB2 PRO 112 - QD TYR 52 far 0 99 0 - 8.8-9.6 HG3 PRO 98 - QD TYR 52 far 0 97 0 - 9.5-10.0 QG PRO 126 - QD TYR 52 far 0 73 0 - 9.6-16.4 HG2 PRO 109 - QD TYR 52 far 0 93 0 - 9.9-11.3 Violated in 0 structures by 0.00 A. Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 4.72 A increased from 3.77 A): 1 out of 2 assignments used, quality = 1.00: QB ALA 95 + QD TYR 52 OK 100 100 100 100 4.3-4.5 1713/2.1=93, 1717/3.7=63, 1727/4.6=60, 3311/252=59...(16) QG ARG 66 - QD TYR 52 far 0 87 0 - 9.9-10.9 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 3 assignments used, quality = 0.00: QB ALA 55 + QD TYR 52 far 0 90 0 - 6.8-7.0 QB ALA 102 + QD TYR 52 far 0 100 0 - 8.9-9.7 HB3 LEU 118 + QD TYR 52 far 0 89 0 - 9.4-10.5 Violated in 20 structures by 2.28 A. Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.71 A increased from 4.43 A): 1 out of 3 assignments used, quality = 1.00: QG2 THR 56 + QD TYR 52 OK 100 100 100 100 3.6-4.5 1768/244=83, 236/2.2=75, 2078/2088=52, 1764/2184=42...(12) HB3 LEU 62 - QD TYR 52 far 0 68 0 - 5.9-8.8 HG3 GLN 91 - QD TYR 52 far 0 98 0 - 7.2-9.7 Violated in 0 structures by 0.00 A. Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 0 out of 7 assignments used, quality = 0.00: QD1 ILE 100 + QD TYR 52 far 2 87 3 - 3.7-4.8 QG2 ILE 100 + QD TYR 52 far 0 100 0 - 3.9-4.9 HB3 LEU 96 + QD TYR 52 far 0 78 0 - 4.0-4.7 QQG VAL 104 + QD TYR 52 far 0 68 0 - 6.0-6.9 QD1 LEU 122 + QD TYR 52 far 0 60 0 - 6.6-7.9 QG1 VAL 88 + QD TYR 52 far 0 98 0 - 7.4-8.1 QD2 LEU 118 + QD TYR 52 far 0 89 0 - 9.0-9.7 Violated in 18 structures by 0.29 A. Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 1 out of 2 assignments used, quality = 0.30: QG2 VAL 119 + QD TYR 52 OK 30 98 33 95 3.7-4.8 238/2.2=69, 1753/252=52, 1754/251=29, ~3975=28...(7) HG LEU 65 - QD TYR 52 far 0 100 0 - 7.1-8.5 Violated in 20 structures by 0.56 A. Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.86 A increased from 4.32 A): 1 out of 1 assignment used, quality = 1.00: QD1 LEU 96 + QD TYR 52 OK 100 100 100 100 3.9-4.7 2.1/252=99, 239/2.2=69, ~240=68, 1754/250=62...(12) Violated in 0 structures by 0.00 A. Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 1 out of 1 assignment used, quality = 0.98: QD2 LEU 96 + QD TYR 52 OK 98 100 100 99 1.9-2.5 240/2.2=57, 1749/2.1=43, 1751/40=39, 1753/250=37...(12) 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 0 assignments used, quality = 0.00: Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 0 out of 2 assignments used, quality = 0.00: HD2 PRO 97 + HE1 HIS 51 far 0 97 0 - 8.4-9.6 HA GLU 54 + HE1 HIS 51 far 0 73 0 - 8.7-8.8 Violated in 20 structures by 2.73 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 - 9.5-12.0 Violated in 20 structures by 5.79 A. Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.84 A increased from 4.56 A): 1 out of 2 assignments used, quality = 0.73: HB3 HIS 51 + HE1 HIS 51 OK 73 81 100 90 4.7-4.7 5.3=75, 2043/258=36, 784/7.6=25, 2054/7.5=20 HB3 CYS 49 - HE1 HIS 51 far 0 96 0 - 9.9-11.7 Violated in 0 structures by 0.00 A. Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 1 out of 1 assignment used, quality = 0.88: QG GLU 53 + HE1 HIS 51 OK 88 90 100 97 2.8-3.1 2.5/259=57, 2.5/260=52, 2092=45, 3.3/64=39...(7) Violated in 0 structures by 0.00 A. Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 1 out of 2 assignments used, quality = 0.75: HB2 GLU 53 + HE1 HIS 51 OK 75 78 100 96 2.7-3.0 2.5/258=74, 1.8/260=70, 3.0/64=50 QB GLU 54 - HE1 HIS 51 far 0 78 0 - 8.2-8.7 Violated in 0 structures by 0.00 A. Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 1 out of 1 assignment used, quality = 0.97: HB3 GLU 53 + HE1 HIS 51 OK 97 99 100 99 4.1-4.5 1.8/259=84, 2.5/258=80, 3.0/64=56 Violated in 1 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 2 assignments used, quality = 0.63: HB2 PHE 50 + QE PHE 50 OK 63 63 100 100 4.4-4.4 4.4=100 HB2 PHE 47 - QE PHE 50 far 0 93 0 - 6.9-8.0 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 1 assignment used, quality = 0.86: QB TYR 52 + QE PHE 50 OK 86 87 100 99 3.5-4.1 2.5/72=73, 2.1/60=60, 2065=42, 1602/266=42...(11) Violated in 2 structures by 0.00 A. Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.48 A increased from 4.22 A): 1 out of 2 assignments used, quality = 1.00: HB3 PHE 50 + QE PHE 50 OK 100 100 100 100 4.4-4.4 4.4=100 HB2 CYS 69 - QE PHE 50 far 0 89 0 - 7.9-10.9 Violated in 0 structures by 0.00 A. Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 1 out of 5 assignments used, quality = 0.97: HB2 GLN 64 + QE PHE 50 OK 97 99 100 98 1.9-3.1 1.8/265=76, 275/2.2=62, 2330/71=42, ~276=37...(7) QG GLU 54 - QE PHE 50 far 0 68 0 - 7.9-8.5 HG2 PRO 58 - QE PHE 50 far 0 60 0 - 9.4-10.0 HB VAL 119 - QE PHE 50 far 0 83 0 - 9.4-10.2 HG2 PRO 97 - QE PHE 50 far 0 99 0 - 9.9-11.5 Violated in 0 structures by 0.00 A. Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 1 out of 7 assignments used, quality = 0.94: HB3 GLN 64 + QE PHE 50 OK 94 98 100 96 2.4-3.5 1.8/264=73, 276/2.2=43, ~275=42, 7.1/271=15...(8) QG GLU 53 - QE PHE 50 far 12 100 13 - 4.0-4.6 HB2 LEU 68 - QE PHE 50 far 0 95 0 - 5.3-8.1 HB2 GLU 60 - QE PHE 50 far 0 73 0 - 6.0-6.5 QB GLU 67 - QE PHE 50 far 0 63 0 - 6.1-8.0 QG GLU 90 - QE PHE 50 far 0 97 0 - 9.5-11.7 QB GLN 71 - QE PHE 50 far 0 98 0 - 9.8-11.0 Violated in 0 structures by 0.00 A. Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 1 out of 4 assignments used, quality = 0.94: QB ALA 61 + QE PHE 50 OK 94 96 100 98 1.9-2.0 2.1/71=57, 1667=56, 277/2.2=45, 244/60=34...(11) QB ARG 46 - QE PHE 50 far 0 85 0 - 7.1-8.6 HB3 PRO 112 - QE PHE 50 far 0 100 0 - 8.4-9.4 HB2 LEU 93 - QE PHE 50 far 0 71 0 - 9.4-10.8 Violated in 0 structures by 0.00 A. Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 4.35 A increased from 3.87 A): 1 out of 4 assignments used, quality = 1.00: QB ALA 95 + QE PHE 50 OK 100 100 100 100 4.0-4.2 1722/2.2=93, 1723=89, 1717/72=56, 1712/271=48...(16) QG ARG 66 - QE PHE 50 far 0 71 0 - 7.1-7.8 QB ALA 43 - QE PHE 50 far 0 99 0 - 8.5-9.8 QG ARG 48 - QE PHE 50 far 0 100 0 - 8.8-9.4 Violated in 0 structures by 0.00 A. Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 1 assignment used, quality = 0.00: QB ALA 55 + QE PHE 50 far 0 98 0 - 7.8-8.4 Violated in 20 structures by 3.99 A. Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 4.68 A increased from 3.94 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + QE PHE 50 OK 99 100 100 99 3.6-4.6 279/2.2=94, 2013/4.4=50, 2009/4.4=45, 2509/6.5=27 Violated in 0 structures by 0.00 A. Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 1 out of 3 assignments used, quality = 0.45: HG LEU 65 + QE PHE 50 OK 45 100 45 100 3.2-5.5 283/2.2=82, 2.1/271=72, 2.1/272=70, ~281=52...(10) QD2 LEU 68 - QE PHE 50 far 0 99 0 - 5.8-6.9 QG2 VAL 119 - QE PHE 50 far 0 98 0 - 7.4-8.0 Violated in 10 structures by 0.60 A. Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 1 out of 4 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 50 OK 100 100 100 100 2.4-3.3 284/2.2=79, 2.1/270=69, 2.1/272=68, 1598/266=55...(13) QD2 LEU 89 - QE PHE 50 far 0 85 0 - 8.6-9.5 QD1 LEU 87 - QE PHE 50 far 0 89 0 - 8.9-10.0 QD2 LEU 45 - QE PHE 50 far 0 65 0 - 9.7-11.7 Violated in 0 structures by 0.00 A. Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QE PHE 50 OK 100 100 100 100 3.0-3.9 281/2.2=87, 2.1/271=75, 2.1/270=73, ~283=51...(16) 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 3 assignments used, quality = 0.81: HB2 PHE 50 + QD PHE 50 OK 81 81 100 100 2.3-2.5 2.5=100 QD ARG 46 - QD PHE 50 far 0 68 0 - 4.9-9.1 HB2 PHE 47 - QD PHE 50 far 0 99 0 - 5.3-6.4 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 2 assignments used, quality = 0.89: HB3 PHE 50 + QD PHE 50 OK 89 89 100 100 2.3-2.4 2.5=100 HB2 CYS 69 - QD PHE 50 far 0 57 0 - 7.1-10.0 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 3 assignments used, quality = 0.98: HB2 GLN 64 + QD PHE 50 OK 98 100 100 98 3.5-4.0 264/2.2=75, 1.8/276=62, ~265=52, 7.1/281=19...(6) HG3 GLU 67 - QD PHE 50 far 0 57 0 - 7.4-9.0 QG GLU 54 - QD PHE 50 far 0 83 0 - 9.2-9.7 Violated in 0 structures by 0.00 A. Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 4.63 A increased from 3.90 A): 1 out of 7 assignments used, quality = 1.00: HB3 GLN 64 + QD PHE 50 OK 100 100 100 100 3.7-4.4 1.8/275=90, 265/2.2=79, ~264=64, 2464/279=39...(7) HB2 LEU 68 - QD PHE 50 far 2 68 3 - 4.6-6.8 QG GLU 53 - QD PHE 50 far 0 90 0 - 5.1-5.6 QB GLU 67 - QD PHE 50 far 0 92 0 - 6.4-8.4 QG GLU 90 - QD PHE 50 far 0 100 0 - 8.0-10.5 HB2 GLU 60 - QD PHE 50 far 0 97 0 - 8.1-8.6 QB GLN 71 - QD PHE 50 far 0 100 0 - 9.0-10.6 Violated in 0 structures by 0.00 A. Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 4.12 A increased from 3.66 A): 1 out of 4 assignments used, quality = 0.95: QB ALA 61 + QD PHE 50 OK 95 96 100 100 3.5-4.0 266/2.2=88, 1598/284=55, ~71=50, ~2258=46...(10) QB ARG 46 - QD PHE 50 far 0 85 0 - 5.5-6.9 HB3 PRO 112 - QD PHE 50 far 0 100 0 - 8.5-9.4 HB2 LEU 93 - QD PHE 50 far 0 71 0 - 9.2-10.2 Violated in 0 structures by 0.00 A. Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.20 A increased from 3.01 A): 1 out of 5 assignments used, quality = 0.97: QB ALA 95 + QD PHE 50 OK 97 97 100 100 3.0-3.2 1722=91, 267/2.2=37, 2008/2.5=29, 1711/281=27...(16) QG ARG 46 - QD PHE 50 far 0 71 0 - 4.9-7.6 QG ARG 48 - QD PHE 50 far 0 100 0 - 7.0-7.6 QB ALA 43 - QD PHE 50 far 0 95 0 - 7.6-8.6 HG LEU 45 - QD PHE 50 far 0 99 0 - 9.5-12.4 Violated in 0 structures by 0.00 A. Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.55 A increased from 3.16 A): 1 out of 1 assignment used, quality = 0.99: QD1 LEU 68 + QD PHE 50 OK 99 100 100 99 2.5-3.5 2510=91, 269/2.2=41, 2013/2.5=41, 2009/2.5=34...(6) Violated in 0 structures by 0.00 A. Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 1 out of 1 assignment used, quality = 1.00: QD2 LEU 65 + QD PHE 50 OK 100 100 100 100 2.4-2.8 2403=65, 2.1/283=61, 2.1/284=59, 2370/2.5=48...(17) 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 4 assignments used, quality = 0.32: HG LEU 65 + QD PHE 50 OK 32 100 33 100 3.1-4.7 2.1/281=70, 2.1/284=65, 270/2.2=52, ~271=32...(13) QD2 LEU 68 - QD PHE 50 far 0 99 0 - 5.0-5.9 QG2 VAL 119 - QD PHE 50 far 0 98 0 - 8.6-9.1 QD2 LEU 87 - QD PHE 50 far 0 68 0 - 9.6-10.0 Violated in 16 structures by 0.57 A. Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 1 out of 5 assignments used, quality = 1.00: QD1 LEU 65 + QD PHE 50 OK 100 100 100 100 2.8-3.5 2396=85, 2.1/281=73, 2.1/283=69, 271/2.2=56...(16) QD2 LEU 45 - QD PHE 50 far 0 65 0 - 8.0-10.0 QD1 LEU 87 - QD PHE 50 far 0 89 0 - 8.2-9.1 QD2 LEU 89 - QD PHE 50 far 0 85 0 - 8.5-9.3 QD1 LEU 84 - QD PHE 50 far 0 89 0 - 10.0-11.0 Violated in 0 structures by 0.00 A. Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 0 out of 2 assignments used, quality = 0.00: HA CYS 69 + HZ PHE 47 far 0 98 0 - 5.4-6.3 HB2 PHE 92 + HZ PHE 47 far 0 100 0 - 6.4-7.1 Violated in 20 structures by 0.77 A. Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + HZ PHE 47 far 0 100 0 - 6.6-7.9 Violated in 20 structures by 3.30 A. Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 2 out of 3 assignments used, quality = 0.99: HB3 LEU 87 + HZ PHE 47 OK 96 98 100 98 2.5-3.4 1.8/290=62, 3.1/292=47, 3.0/296=37, 3103=35...(10) QB GLN 91 + HZ PHE 47 OK 88 93 100 94 1.8-2.0 2.5/295=50, 2.5/87=41, 3.4/85=38, 314/2.2=27...(9) Violated in 0 structures by 0.00 A. Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 1 out of 2 assignments used, quality = 0.91: HB2 LEU 87 + HZ PHE 47 OK 91 92 100 99 2.0-2.4 3.1/292=58, 3.0/296=48, 1.8/3103=47, 3105=43...(10) HB VAL 88 - HZ PHE 47 far 2 85 3 - 4.1-5.4 Violated in 0 structures by 0.00 A. Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.43 A increased from 4.17 A): 1 out of 3 assignments used, quality = 0.95: QD2 LEU 65 + HZ PHE 47 OK 95 100 95 100 3.0-4.7 319/2.2=88, 2404/3.8=64, ~2397=53, ~317=48...(15) HG2 ARG 44 - HZ PHE 47 far 0 100 0 - 6.9-9.9 Violated in 3 structures by 0.04 A. Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 1 out of 6 assignments used, quality = 0.74: QD1 LEU 87 + HZ PHE 47 OK 74 76 100 98 3.4-4.1 3.1/290=58, 2.1/296=54, 3.1/3103=39, 5.0/321=33...(9) QD1 LEU 65 - HZ PHE 47 far 2 98 3 - 4.2-5.1 QD1 LEU 84 - HZ PHE 47 far 0 76 0 - 6.5-7.7 QD2 LEU 89 - HZ PHE 47 far 0 71 0 - 6.8-7.5 HG LEU 73 - HZ PHE 47 far 0 60 0 - 7.4-9.6 Violated in 1 structures by 0.00 A. Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 0 out of 3 assignments used, quality = 0.00: QG1 VAL 88 + HZ PHE 47 far 0 76 0 - 4.3-4.9 QD1 LEU 93 + HZ PHE 47 far 0 100 0 - 8.6-9.2 Violated in 20 structures by 0.98 A. Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.96 A increased from 3.73 A): 1 out of 2 assignments used, quality = 0.89: QG2 VAL 88 + HZ PHE 47 OK 89 92 98 99 3.2-4.0 3.2/88=66, 3164/2.2=63, 3.9/321=41, ~2762=38...(13) Violated in 4 structures by 0.03 A. Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 1 out of 4 assignments used, quality = 0.55: HG3 GLN 91 + HZ PHE 47 OK 55 63 100 88 3.1-4.3 4.0/87=44, 2.5/288=38, 4.9/85=38, 3216/291=28 HB3 LEU 89 - HZ PHE 47 far 0 68 0 - 6.8-7.4 HB3 LEU 62 - HZ PHE 47 far 0 99 0 - 8.6-10.0 Violated in 1 structures by 0.00 A. Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 4.76 A increased from 3.81 A): 1 out of 6 assignments used, quality = 0.99: HG LEU 87 + HZ PHE 47 OK 99 99 100 100 4.2-4.7 3099=91, 2.1/292=89, 3.0/290=78, 3.0/3103=57...(10) QB ARG 48 - HZ PHE 47 far 0 85 0 - 5.5-6.7 HG LEU 84 - HZ PHE 47 far 0 89 0 - 7.0-9.6 HG3 PRO 112 - HZ PHE 47 far 0 83 0 - 8.0-9.4 HG LEU 86 - HZ PHE 47 far 0 100 0 - 8.6-9.4 QE MET 83 - HZ PHE 47 far 0 63 0 - 9.1-10.3 Violated in 2 structures by 0.01 A. Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 1 out of 3 assignments used, quality = 0.99: HB2 PHE 47 + QD PHE 47 OK 99 99 100 100 2.3-2.4 2.4=100 HB2 PHE 50 - QD PHE 47 far 0 81 0 - 4.2-4.8 QD ARG 46 - QD PHE 47 far 0 68 0 - 4.8-7.7 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 3 assignments used, quality = 0.93: HB3 PHE 47 + QD PHE 47 OK 93 93 100 100 2.4-2.5 2.4=100 HB3 PHE 92 - QD PHE 47 far 0 100 0 - 7.2-7.8 HD3 ARG 66 - QD PHE 47 far 0 97 0 - 8.3-9.9 Violated in 0 structures by 0.00 A. Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QD PHE 47 far 0 93 0 - 9.0-9.6 Violated in 20 structures by 5.37 A. Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 0 out of 1 assignment used, quality = 0.00: HG2 PRO 112 + QD PHE 47 far 0 100 0 - 8.5-9.5 Violated in 20 structures by 5.02 A. Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 1 out of 4 assignments used, quality = 0.96: HB2 LEU 68 + QD PHE 47 OK 96 99 98 99 2.2-3.3 3.1/306=55, 1.8/2523=49, 2519=47, 3.1/2530=42...(14) QG GLU 90 - QD PHE 47 far 0 60 0 - 5.2-8.6 HB3 GLN 64 - QD PHE 47 far 0 63 0 - 6.0-7.4 QB GLN 71 - QD PHE 47 far 0 63 0 - 6.0-7.8 Violated in 0 structures by 0.00 A. Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 1 out of 5 assignments used, quality = 0.88: HB3 LEU 65 + QD PHE 47 OK 88 97 90 100 2.6-4.9 315/2.2=77, 3.1/2404=68, 3.0/102=65, 3.1/2398=43...(16) HB3 LEU 86 - QD PHE 47 far 0 100 0 - 8.2-8.7 HB3 LEU 62 - QD PHE 47 far 0 71 0 - 8.5-9.4 HB3 LEU 89 - QD PHE 47 far 0 99 0 - 9.2-9.9 Violated in 2 structures by 0.06 A. Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QD PHE 47 OK 100 100 100 100 2.1-2.7 2404=88, 319/2.2=64, 3.1/302=42, 3.7/102=39...(16) HG2 ARG 44 - QD PHE 47 poor 9 100 23 39 3.5-5.9 3.0/1837=25, 6.9/103=12, ~3237=6 Violated in 0 structures by 0.00 A. Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 0 out of 6 assignments used, quality = 0.00: QD1 LEU 65 + QD PHE 47 far 0 100 0 - 4.4-5.0 QD1 LEU 87 + QD PHE 47 far 0 89 0 - 4.5-5.2 QD2 LEU 45 + QD PHE 47 far 0 65 0 - 5.5-6.6 QD1 LEU 84 + QD PHE 47 far 0 89 0 - 6.3-7.4 QD2 LEU 89 + QD PHE 47 far 0 85 0 - 8.8-9.4 Violated in 20 structures by 0.28 A. Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 4.46 A increased from 3.76 A): 2 out of 3 assignments used, quality = 1.00: QD2 LEU 68 + QD PHE 47 OK 100 100 100 100 3.0-4.7 2530=95, 2483/2.4=89, 2.1/306=88, 3.1/301=74...(18) HG LEU 65 + QD PHE 47 OK 96 98 98 100 3.2-4.6 2.1/2404=87, 3.0/302=67, 317/2.2=64, ~319=58...(13) 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 2 assignments used, quality = 0.78: QD1 LEU 68 + QD PHE 47 OK 78 78 100 100 1.6-3.8 3.1/301=55, 2.1/2530=51, 2511=47, ~2483=40...(17) Violated in 2 structures by 0.00 A. Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 0 out of 4 assignments used, quality = 0.00: QG ARG 66 + QD PHE 47 far 0 93 0 - 6.6-7.1 QB ALA 63 + QD PHE 47 far 0 63 0 - 8.3-8.9 QG ARG 74 + QD PHE 47 far 0 98 0 - 8.8-10.3 Violated in 20 structures by 2.49 A. Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 1 out of 4 assignments used, quality = 0.83: HB3 PHE 47 + QE PHE 47 OK 83 83 100 100 4.4-4.4 4.4=100 HB3 PHE 92 - QE PHE 47 far 0 100 0 - 5.5-6.0 HD3 ARG 66 - QE PHE 47 far 0 89 0 - 7.4-9.8 HB2 CYS 49 - QE PHE 47 far 0 68 0 - 8.2-9.4 Violated in 1 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 2 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 far 0 63 0 - 5.2-5.8 Violated in 0 structures by 0.00 A. Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 1 assignment used, quality = 0.00: QB TYR 52 + QE PHE 47 far 0 65 0 - 8.3-8.9 Violated in 20 structures by 4.19 A. Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 0 out of 2 assignments used, quality = 0.00: HB3 CYS 69 + QE PHE 47 far 14 93 15 - 2.8-5.0 HG2 PRO 112 + QE PHE 47 far 0 93 0 - 6.4-7.5 Violated in 17 structures by 0.74 A. Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.79 A increased from 4.04 A): 1 out of 3 assignments used, quality = 1.00: HB2 CYS 69 + QE PHE 47 OK 100 100 100 100 2.8-4.8 2550=89, 2547/2.2=65, 2561/3164=62, 984/91=59...(10) HB3 PHE 50 - QE PHE 47 far 11 92 13 - 5.0-5.3 HD3 ARG 44 - QE PHE 47 far 5 98 5 - 4.8-7.4 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 4 assignments used, quality = 0.00: HB3 PRO 112 + QE PHE 47 far 0 100 0 - 6.2-6.8 QB ALA 61 + QE PHE 47 far 0 87 0 - 6.4-7.3 QB ARG 46 + QE PHE 47 far 0 95 0 - 7.5-8.2 HB2 LEU 93 + QE PHE 47 far 0 85 0 - 8.5-10.3 Violated in 20 structures by 1.93 A. Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: QB GLN 91 + QE PHE 47 OK 98 100 100 98 2.1-2.7 3.4/98=42, 3217/319=35, ~295=34, 288/2.2=31...(14) HB3 LEU 87 + QE PHE 47 OK 97 100 100 97 2.2-2.8 3103/2.2=43, ~290=43, ~3105=35, ~292=30...(10) HB3 MET 83 - QE PHE 47 far 0 78 0 - 8.1-10.2 Violated in 0 structures by 0.00 A. Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 1 out of 5 assignments used, quality = 0.97: HB3 LEU 65 + QE PHE 47 OK 97 97 100 100 1.9-3.7 302/2.2=63, 3.1/319=63, 3.1/2397=56, 3.0/317=51...(17) HB3 LEU 86 - QE PHE 47 far 0 100 0 - 6.7-7.1 HB3 LEU 89 - QE PHE 47 far 0 99 0 - 7.2-7.8 HB3 LEU 62 - QE PHE 47 far 0 71 0 - 7.4-8.2 Violated in 0 structures by 0.00 A. Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 1 out of 2 assignments used, quality = 0.97: QG2 VAL 88 + QE PHE 47 OK 97 97 100 100 2.4-3.3 3164=87, 2.1/2762=56, 3.2/95=54, 3165/2.2=49...(16) Violated in 1 structures by 0.00 A. Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 4.46 A increased from 3.76 A): 1 out of 4 assignments used, quality = 0.78: HG LEU 65 + QE PHE 47 OK 78 78 100 100 1.9-4.4 2.1/319=90, 2.1/2397=82, 3.0/315=72, ~2404=57...(13) QD2 LEU 68 - QE PHE 47 far 2 95 3 - 4.6-6.4 QD1 LEU 93 - QE PHE 47 far 0 81 0 - 8.7-9.2 Violated in 0 structures by 0.00 A. Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 4.09 A increased from 3.85 A): 2 out of 6 assignments used, quality = 1.00: QD1 LEU 65 + QE PHE 47 OK 98 98 100 100 3.5-4.1 2397=98, 2.1/319=82, 2.1/317=63, 3.1/315=61...(16) QD1 LEU 87 + QE PHE 47 OK 76 76 100 100 3.6-4.2 292/2.2=72, ~3099=39, ~296=38, ~290=34...(15) QD1 LEU 84 - QE PHE 47 far 0 76 0 - 5.6-6.9 HG LEU 73 - QE PHE 47 far 0 60 0 - 6.5-8.7 QD2 LEU 89 - QE PHE 47 far 0 71 0 - 7.0-7.6 Violated in 0 structures by 0.00 A. Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 1 out of 3 assignments used, quality = 1.00: QD2 LEU 65 + QE PHE 47 OK 100 100 100 100 2.0-3.0 2405=91, 2404/2.2=66, 2.1/2397=59, 291/2.2=49...(18) HG2 ARG 44 - QE PHE 47 far 0 100 0 - 4.7-7.6 Violated in 0 structures by 0.00 A. Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 5.48 A increased from 4.38 A): 1 out of 2 assignments used, quality = 1.00: H HIS 51 + HD2 HIS 51 OK 100 100 100 100 5.2-5.3 784/4.0=85, 5.8=83, 782/4.0=81, 5.9/69=51...(8) H THR 56 - HD2 HIS 51 far 0 100 0 - 8.0-8.3 Violated in 0 structures by 0.00 A. Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 1 out of 2 assignments used, quality = 0.99: H VAL 88 + HZ PHE 47 OK 99 99 100 100 3.0-3.6 3.0/88=84, 3.9/294=60, 4.4/290=53, 5.0/292=47...(10) H GLU 113 - HZ PHE 47 far 0 73 0 - 9.7-11.1 Violated in 0 structures by 0.00 A. Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 1 out of 1 assignment used, quality = 0.87: H ARG 48 + QD PHE 47 OK 87 87 100 100 2.4-2.8 137=86, 3.6/101=76, 742/2.4=69, 743/2.4=68...(12) 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 2 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 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 2 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 72 far 0 96 0 - 8.6-9.8 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 4 assignments used, quality = 0.97: HH2 TRP 72 + HE3 TRP 72 OK 97 97 100 100 4.3-4.3 4.3=100 QE PHE 47 - HE3 TRP 72 lone 3 87 28 12 4.5-5.3 3095/3094=12 HZ2 TRP 72 - HE3 TRP 72 far 0 78 0 - 5.0-5.0 H GLU 67 - HE3 TRP 72 far 0 100 0 - 8.0-8.9 Violated in 0 structures by 0.00 A. Average quality of peak assignments : 0.855 Average number of used assignments : 1.041 Average rank of reference assignment: 1.010 Peaks with increased upper limit : 1000 Peaks with decreased upper limit : 0 Protons used in less than 30% of expected peaks: Peak observation distance: 3.54 A Atom Residue Shift Peaks Used Expect HG2 PRO 98 2.187 5 2 8 QA GLY 128 3.838 44 0 1 HA ASP 337 4.934 0 0 3 HB2 ASP 337 2.792 0 0 4 HB3 ASP 337 2.639 0 0 4 HA PRO 338 4.521 0 0 6 HB2 PRO 338 2.267 0 0 5 HB3 PRO 338 2.079 0 0 5 QG PRO 338 2.045 0 0 5 QD PRO 338 3.927 0 0 8 H GLY 339 8.578 0 0 7 HA2 GLY 339 4.211 0 0 4 HA3 GLY 339 4.062 0 0 4 HA PRO 340 4.693 0 0 7 QB PRO 340 2.736 0 0 11 HG2 PRO 340 2.267 0 0 5 HG3 PRO 340 2.110 0 0 5 HD2 PRO 340 3.845 0 0 7 HD3 PRO 340 3.697 0 0 7 H GLU 341 7.963 0 0 12 HA GLU 341 4.466 0 0 8 HB2 GLU 341 2.051 0 0 5 HB3 GLU 341 1.796 0 0 5 HG2 GLU 341 2.316 0 0 5 HG3 GLU 341 2.194 0 0 5 H ALA 342 7.875 0 0 7 HA ALA 342 4.059 0 0 6 QB ALA 342 1.443 0 0 7 H ALA 343 7.858 0 0 6 HA ALA 343 4.047 0 0 7 QB ALA 343 1.609 0 0 11 H ARG 344 8.426 0 0 10 HA ARG 344 2.733 0 0 10 HB2 ARG 344 1.502 0 0 11 HB3 ARG 344 0.295 0 0 11 HG2 ARG 344 0.604 0 0 11 HG3 ARG 344 -0.750 0 0 11 HD2 ARG 344 3.183 0 0 6 HD3 ARG 344 2.608 0 0 6 HE ARG 344 8.632 0 0 4 H LEU 345 8.111 0 0 10 HA LEU 345 3.763 0 0 9 HB2 LEU 345 1.756 0 0 8 HB3 LEU 345 1.390 0 0 8 HG LEU 345 1.615 0 0 5 QD1 LEU 345 0.818 0 0 6 QD2 LEU 345 0.728 0 0 6 H ARG 346 7.543 0 0 9 HA ARG 346 3.980 0 0 8 QB ARG 346 1.924 0 0 8 QG ARG 346 1.647 0 0 4 QD ARG 346 3.254 0 0 6 H PHE 347 7.650 0 0 7 HA PHE 347 4.429 0 0 10 HB2 PHE 347 3.273 0 0 11 HB3 PHE 347 3.035 0 0 11 QD PHE 347 7.244 0 0 18 QE PHE 347 7.368 0 0 20 HZ PHE 347 7.180 0 0 10 H ARG 348 8.370 0 0 9 HA ARG 348 3.834 0 0 10 QB ARG 348 1.783 0 0 8 QG ARG 348 1.618 0 0 7 QD ARG 348 2.841 0 0 4 HE ARG 348 9.927 0 0 4 H CYS 349 8.028 0 0 8 HA CYS 349 4.529 0 0 4 HB2 CYS 349 3.081 0 0 5 HB3 CYS 349 2.883 0 0 5 H PHE 350 6.894 0 0 8 HA PHE 350 4.141 0 0 5 HB2 PHE 350 3.259 0 0 13 HB3 PHE 350 2.614 0 0 13 QD PHE 350 7.023 0 0 12 QE PHE 350 7.291 0 0 10 H HIS 351 7.725 0 0 5 HA HIS 351 4.724 0 0 5 HB2 HIS 351 2.961 0 0 5 HB3 HIS 351 2.874 0 0 5 HD2 HIS 351 7.036 0 0 3 HE1 HIS 351 8.158 0 0 3 H TYR 352 8.296 0 0 7 HA TYR 352 4.101 0 0 7 QB TYR 352 2.784 0 0 9 QD TYR 352 6.816 0 0 13 QE TYR 352 6.541 0 0 19 H GLU 353 8.449 0 0 8 HA GLU 353 4.233 0 0 6 HB2 GLU 353 1.973 0 0 9 HB3 GLU 353 1.791 0 0 9 QG GLU 353 2.152 0 0 7 H GLU 354 8.438 0 0 5 HA GLU 354 3.831 0 0 9 QB GLU 354 2.017 0 0 5 QG GLU 354 2.264 0 0 6 H ALA 355 8.401 0 0 9 HA ALA 355 4.279 0 0 3 QB ALA 355 1.433 0 0 5 H THR 356 7.716 0 0 9 HA THR 356 4.253 0 0 4 HB THR 356 4.290 0 0 5 QG2 THR 356 1.283 0 0 14 H GLY 357 7.616 0 0 6 HA2 GLY 357 4.423 0 0 5 HA3 GLY 357 4.208 0 0 5 HA PRO 358 4.609 0 0 7 HB2 PRO 358 2.393 0 0 17 HB3 PRO 358 2.074 0 0 17 HG2 PRO 358 2.261 0 0 17 HG3 PRO 358 2.195 0 0 17 HD2 PRO 358 4.091 0 0 12 HD3 PRO 358 3.815 0 0 12 H GLN 359 8.491 0 0 14 HA GLN 359 3.955 0 0 10 QB GLN 359 2.109 0 0 5 HG2 GLN 359 2.502 0 0 8 HG3 GLN 359 2.449 0 0 8 HE21 GLN 359 7.618 0 0 10 HE22 GLN 359 6.913 0 0 10 H GLU 360 8.578 0 0 6 HA GLU 360 4.223 0 0 7 HB2 GLU 360 2.125 0 0 7 HB3 GLU 360 2.004 0 0 7 HG2 GLU 360 2.406 0 0 11 HG3 GLU 360 2.354 0 0 11 H ALA 361 7.789 0 0 9 HA ALA 361 4.316 0 0 6 QB ALA 361 1.893 0 0 14 H LEU 362 8.120 0 0 9 HA LEU 362 3.781 0 0 14 HB2 LEU 362 1.753 0 0 8 HB3 LEU 362 1.314 0 0 8 HG LEU 362 1.393 0 0 8 QD1 LEU 362 0.481 0 0 25 QD2 LEU 362 0.286 0 0 25 H ALA 363 7.728 0 0 8 HA ALA 363 4.101 0 0 6 QB ALA 363 1.549 0 0 6 H GLN 364 8.129 0 0 10 HA GLN 364 4.120 0 0 9 HB2 GLN 364 2.283 0 0 9 HB3 GLN 364 2.140 0 0 9 HG2 GLN 364 2.726 0 0 12 HG3 GLN 364 2.482 0 0 12 HE21 GLN 364 7.652 0 0 5 HE22 GLN 364 6.870 0 0 5 H LEU 365 8.628 0 0 12 HA LEU 365 3.917 0 0 13 HB2 LEU 365 1.946 0 0 12 HB3 LEU 365 1.349 0 0 12 HG LEU 365 0.976 0 0 7 QD1 LEU 365 0.752 0 0 31 QD2 LEU 365 0.598 0 0 31 H ARG 366 8.675 0 0 9 HA ARG 366 3.800 0 0 8 QB ARG 366 1.861 0 0 8 QG ARG 366 1.591 0 0 9 HD2 ARG 366 3.089 0 0 4 HD3 ARG 366 3.038 0 0 4 H GLU 367 7.387 0 0 8 HA GLU 367 4.212 0 0 7 QB GLU 367 2.121 0 0 7 HG2 GLU 367 2.374 0 0 13 HG3 GLU 367 2.254 0 0 13 H LEU 368 8.514 0 0 12 HA LEU 368 4.067 0 0 14 HB2 LEU 368 2.162 0 0 13 HB3 LEU 368 1.515 0 0 13 HG LEU 368 2.039 0 0 8 QD1 LEU 368 1.047 0 0 21 QD2 LEU 368 0.967 0 0 21 H CYS 369 8.588 0 0 8 HA CYS 369 3.116 0 0 10 HB2 CYS 369 2.601 0 0 12 HB3 CYS 369 2.508 0 0 12 H ARG 370 7.962 0 0 9 HA ARG 370 3.616 0 0 12 QB ARG 370 1.978 0 0 11 HG2 ARG 370 1.745 0 0 9 HG3 ARG 370 1.528 0 0 9 HD2 ARG 370 3.228 0 0 6 HD3 ARG 370 3.164 0 0 6 H GLN 371 8.308 0 0 10 HA GLN 371 3.978 0 0 8 QB GLN 371 2.140 0 0 9 HG2 GLN 371 2.706 0 0 7 HG3 GLN 371 2.449 0 0 7 HE21 GLN 371 7.863 0 0 7 HE22 GLN 371 6.725 0 0 7 H TRP 372 7.345 0 0 9 HA TRP 372 4.888 0 0 7 HB2 TRP 372 3.321 0 0 13 HB3 TRP 372 2.763 0 0 13 HD1 TRP 372 7.177 0 0 6 HE3 TRP 372 7.113 0 0 5 HE1 TRP 372 10.324 0 0 3 HZ3 TRP 372 7.099 0 0 9 HZ2 TRP 372 7.364 0 0 6 HH2 TRP 372 7.397 0 0 9 H LEU 373 7.992 0 0 11 HA LEU 373 3.235 0 0 9 HB2 LEU 373 1.257 0 0 8 HB3 LEU 373 0.972 0 0 8 HG LEU 373 0.790 0 0 8 QD1 LEU 373 0.281 0 0 28 QD2 LEU 373 -0.640 0 0 28 H ARG 374 8.350 0 0 12 HA ARG 374 4.132 0 0 9 HB2 ARG 374 1.921 0 0 6 HB3 ARG 374 1.798 0 0 6 QG ARG 374 1.586 0 0 6 QD ARG 374 3.195 0 0 4 HA PRO 375 4.349 0 0 6 QB PRO 375 2.088 0 0 13 QG PRO 375 1.986 0 0 13 HD2 PRO 375 3.999 0 0 12 HD3 PRO 375 3.178 0 0 12 H GLU 376 9.829 0 0 9 HA GLU 376 4.193 0 0 3 QB GLU 376 1.990 0 0 7 HG2 GLU 376 2.387 0 0 6 HG3 GLU 376 2.284 0 0 6 H VAL 377 7.781 0 0 11 HA VAL 377 4.425 0 0 5 HB VAL 377 2.191 0 0 6 QG1 VAL 377 0.901 0 0 15 QG2 VAL 377 0.884 0 0 15 H ARG 378 8.027 0 0 11 HA ARG 378 4.631 0 0 6 HB2 ARG 378 1.703 0 0 13 HB3 ARG 378 1.528 0 0 13 HG2 ARG 378 1.769 0 0 10 HG3 ARG 378 1.479 0 0 10 HD2 ARG 378 3.063 0 0 9 HD3 ARG 378 2.772 0 0 9 H SER 379 8.542 0 0 7 HA SER 379 4.445 0 0 7 HB2 SER 379 4.445 0 0 7 HB3 SER 379 3.996 0 0 7 H LYS 380 9.093 0 0 13 HA LYS 380 3.790 0 0 10 HB2 LYS 380 1.873 0 0 12 HB3 LYS 380 1.498 0 0 13 HG2 LYS 380 1.622 0 0 11 HG3 LYS 380 1.168 0 0 11 QD LYS 380 1.742 0 0 9 HE2 LYS 380 3.081 0 0 9 HE3 LYS 380 2.984 0 0 9 H GLU 381 8.707 0 0 14 HA GLU 381 3.833 0 0 8 HB2 GLU 381 2.013 0 0 6 HB3 GLU 381 1.939 0 0 6 HG2 GLU 381 2.417 0 0 6 HG3 GLU 381 2.220 0 0 5 H GLN 382 7.849 0 0 10 HA GLN 382 3.952 0 0 5 QB GLN 382 1.998 0 0 7 QG GLN 382 2.445 0 0 5 H MET 383 8.241 0 0 8 HA MET 383 3.662 0 0 9 HB2 MET 383 2.220 0 0 10 HB3 MET 383 1.664 0 0 10 HG2 MET 383 2.595 0 0 14 HG3 MET 383 2.149 0 0 14 QE MET 383 1.774 0 0 20 H LEU 384 8.048 0 0 9 HA LEU 384 3.763 0 0 12 QB LEU 384 1.756 0 0 9 HG LEU 384 1.819 0 0 4 QD1 LEU 384 0.738 0 0 27 H GLU 385 7.872 0 0 8 HA GLU 385 4.073 0 0 13 QB GLU 385 2.122 0 0 11 HG2 GLU 385 2.390 0 0 8 HG3 GLU 385 2.259 0 0 8 H LEU 386 7.190 0 0 15 HA LEU 386 4.190 0 0 8 HB2 LEU 386 1.765 0 0 9 HB3 LEU 386 1.338 0 0 9 HG LEU 386 1.806 0 0 7 QD1 LEU 386 0.667 0 0 15 QD2 LEU 386 0.888 0 0 15 H LEU 387 7.569 0 0 10 HA LEU 387 4.495 0 0 8 HB2 LEU 387 2.327 0 0 13 HB3 LEU 387 1.690 0 0 13 HG LEU 387 1.809 0 0 9 QD1 LEU 387 0.738 0 0 24 QD2 LEU 387 0.999 0 0 24 H VAL 388 8.961 0 0 11 HA VAL 388 3.716 0 0 12 HB VAL 388 2.323 0 0 10 QG1 VAL 388 0.905 0 0 33 QG2 VAL 388 1.112 0 0 33 H LEU 389 8.509 0 0 14 HA LEU 389 3.935 0 0 15 HB2 LEU 389 2.266 0 0 16 HB3 LEU 389 1.333 0 0 16 HG LEU 389 1.732 0 0 8 QD1 LEU 389 0.814 0 0 27 QD2 LEU 389 0.736 0 0 27 H GLU 390 7.747 0 0 10 HA GLU 390 4.037 0 0 5 QB GLU 390 2.471 0 0 5 QG GLU 390 2.139 0 0 3 H GLN 391 7.918 0 0 7 HA GLN 391 3.969 0 0 4 QB GLN 391 1.685 0 0 10 HG2 GLN 391 1.838 0 0 12 HG3 GLN 391 1.279 0 0 12 HE21 GLN 391 6.673 0 0 7 HE22 GLN 391 6.443 0 0 7 H PHE 392 9.154 0 0 8 HA PHE 392 3.992 0 0 7 HB2 PHE 392 3.102 0 0 17 HB3 PHE 392 3.051 0 0 17 QD PHE 392 6.917 0 0 16 QE PHE 392 7.048 0 0 20 HZ PHE 392 6.891 0 0 8 H LEU 393 8.134 0 0 12 HA LEU 393 3.752 0 0 10 HB2 LEU 393 1.930 0 0 11 HB3 LEU 393 1.369 0 0 11 HG LEU 393 1.996 0 0 11 QD1 LEU 393 0.933 0 0 27 QD2 LEU 393 0.796 0 0 27 H GLY 394 7.775 0 0 7 HA2 GLY 394 3.788 0 0 5 HA3 GLY 394 3.757 0 0 5 H ALA 395 7.614 0 0 6 HA ALA 395 4.497 0 0 3 QB ALA 395 1.612 0 0 10 H LEU 396 6.934 0 0 7 HA LEU 396 4.066 0 0 10 HB2 LEU 396 1.544 0 0 17 HB3 LEU 396 0.918 0 0 17 HG LEU 396 1.874 0 0 11 QD1 LEU 396 0.540 0 0 30 QD2 LEU 396 -0.073 0 0 30 HA PRO 397 4.765 0 0 4 HB2 PRO 397 2.582 0 0 13 HB3 PRO 397 2.034 0 0 13 HG2 PRO 397 2.284 0 0 11 HG3 PRO 397 2.099 0 0 11 HD2 PRO 397 3.818 0 0 18 HD3 PRO 397 3.236 0 0 18 HA PRO 398 4.161 0 0 5 HB2 PRO 398 2.399 0 0 6 HB3 PRO 398 1.988 0 0 6 HG2 PRO 398 2.187 0 0 8 HG3 PRO 398 2.101 0 0 8 HD2 PRO 398 3.897 0 0 9 HD3 PRO 398 3.835 0 0 9 H GLU 399 9.547 0 0 13 HA GLU 399 4.151 0 0 4 QB GLU 399 2.045 0 0 6 QG GLU 399 2.338 0 0 11 H ILE 400 7.361 0 0 12 HA ILE 400 4.010 0 0 11 HB ILE 400 1.815 0 0 15 QG2 ILE 400 0.898 0 0 22 HG12 ILE 400 1.577 0 0 17 HG13 ILE 400 1.165 0 0 17 QD1 ILE 400 0.878 0 0 21 H GLN 401 8.498 0 0 11 HA GLN 401 3.561 0 0 14 HB2 GLN 401 2.056 0 0 9 HB3 GLN 401 1.950 0 0 9 HG2 GLN 401 2.374 0 0 12 HG3 GLN 401 2.052 0 0 12 HE21 GLN 401 7.621 0 0 19 HE22 GLN 401 6.714 0 0 19 H ALA 402 8.082 0 0 6 HA ALA 402 4.132 0 0 5 QB ALA 402 1.446 0 0 4 H ARG 403 7.356 0 0 11 HA ARG 403 4.182 0 0 6 HB2 ARG 403 1.995 0 0 12 HB3 ARG 403 1.916 0 0 12 HG2 ARG 403 1.833 0 0 10 HG3 ARG 403 1.744 0 0 10 QD ARG 403 3.244 0 0 11 H VAL 404 7.966 0 0 10 HA VAL 404 3.797 0 0 12 HB VAL 404 1.965 0 0 14 QQG VAL 404 0.870 0 0 33 H GLN 405 8.577 0 0 9 HA GLN 405 3.973 0 0 9 QB GLN 405 2.094 0 0 8 QG GLN 405 2.400 0 0 6 HE21 GLN 405 7.257 0 0 11 HE22 GLN 405 6.696 0 0 11 H GLY 406 8.067 0 0 5 QA GLY 406 3.951 0 0 2 H GLN 407 7.462 0 0 9 HA GLN 407 4.327 0 0 3 QB GLN 407 2.299 0 0 12 QG GLN 407 2.438 0 0 9 HE21 GLN 407 7.486 0 0 14 HE22 GLN 407 6.899 0 0 14 H ARG 408 8.017 0 0 11 HA ARG 408 4.315 0 0 9 HB2 ARG 408 1.764 0 0 6 HB3 ARG 408 1.710 0 0 6 QG ARG 408 1.528 0 0 6 HD2 ARG 408 3.271 0 0 9 HD3 ARG 408 3.145 0 0 9 HA PRO 409 4.462 0 0 5 HB2 PRO 409 1.990 0 0 14 HB3 PRO 409 1.886 0 0 14 HG2 PRO 409 2.105 0 0 17 HG3 PRO 409 1.749 0 0 17 HD2 PRO 409 3.661 0 0 16 HD3 PRO 409 3.599 0 0 16 H GLY 410 8.920 0 0 9 HA2 GLY 410 4.280 0 0 5 HA3 GLY 410 3.819 0 0 5 H SER 411 7.454 0 0 13 HA SER 411 5.020 0 0 10 HB2 SER 411 4.309 0 0 12 HB3 SER 411 3.993 0 0 12 HA PRO 412 3.979 0 0 11 HB2 PRO 412 2.097 0 0 20 HB3 PRO 412 1.908 0 0 20 HG2 PRO 412 2.536 0 0 18 HG3 PRO 412 1.822 0 0 18 HD2 PRO 412 4.133 0 0 17 HD3 PRO 412 3.806 0 0 17 H GLU 413 8.930 0 0 14 HA GLU 413 3.798 0 0 9 HB2 GLU 413 2.016 0 0 8 HB3 GLU 413 1.918 0 0 8 HG2 GLU 413 2.465 0 0 7 HG3 GLU 413 2.224 0 0 7 H GLU 414 7.829 0 0 11 HA GLU 414 4.087 0 0 6 QB GLU 414 2.113 0 0 13 HG2 GLU 414 2.390 0 0 6 HG3 GLU 414 2.270 0 0 6 H ALA 415 7.947 0 0 11 HA ALA 415 3.936 0 0 12 QB ALA 415 1.405 0 0 22 H ALA 416 8.507 0 0 9 HA ALA 416 3.924 0 0 10 QB ALA 416 1.247 0 0 17 H ALA 417 7.760 0 0 9 HA ALA 417 4.241 0 0 6 QB ALA 417 1.522 0 0 6 H LEU 418 7.833 0 0 10 HA LEU 418 4.192 0 0 7 HB2 LEU 418 2.120 0 0 12 HB3 LEU 418 1.466 0 0 12 HG LEU 418 1.934 0 0 9 QD1 LEU 418 0.930 0 0 33 QD2 LEU 418 0.913 0 0 33 H VAL 419 7.903 0 0 14 HA VAL 419 3.487 0 0 11 HB VAL 419 2.270 0 0 9 QG1 VAL 419 1.094 0 0 34 QG2 VAL 419 0.982 0 0 34 H ASP 420 8.391 0 0 11 HA ASP 420 4.562 0 0 12 HB2 ASP 420 2.804 0 0 11 HB3 ASP 420 2.719 0 0 11 H GLY 421 7.966 0 0 7 QA GLY 421 3.976 0 0 2 H LEU 422 7.645 0 0 10 HA LEU 422 4.310 0 0 6 HB2 LEU 422 1.848 0 0 9 HB3 LEU 422 1.569 0 0 9 HG LEU 422 1.934 0 0 9 QD1 LEU 422 0.867 0 0 31 QD2 LEU 422 0.866 0 0 31 H ARG 423 7.804 0 0 10 HA ARG 423 4.326 0 0 8 QB ARG 423 1.973 0 0 8 HG2 ARG 423 1.822 0 0 7 HG3 ARG 423 1.753 0 0 7 QD ARG 423 3.322 0 0 12 H ARG 424 8.002 0 0 8 HA ARG 424 4.366 0 0 5 HB2 ARG 424 1.897 0 0 5 HB3 ARG 424 1.799 0 0 5 QG ARG 424 1.680 0 0 5 QD ARG 424 3.221 0 0 3 H GLU 425 8.249 0 0 5 HA GLU 425 4.588 0 0 6 HB2 GLU 425 2.058 0 0 6 HB3 GLU 425 1.935 0 0 6 QG GLU 425 2.304 0 0 5 HA PRO 426 4.437 0 0 4 HB2 PRO 426 2.312 0 0 7 HB3 PRO 426 1.981 0 0 7 QG PRO 426 2.067 0 0 6 HD2 PRO 426 3.822 0 0 8 HD3 PRO 426 3.732 0 0 8 H GLY 427 8.491 0 0 6 QA GLY 427 3.967 0 0 2 H GLY 428 7.940 0 0 5 QA GLY 428 3.838 0 0 1 Peaks: selected : 5087 with assignment : 4657 without assignment : 430 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4157 with unique assignment : 3596 with short-range assignment |i-j|<=1: 2783 with medium-range assignment 1<|i-j|<5 : 677 with long-range assignment |i-j|>=5: 697 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 538 with compatible reference assignment : 631 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 3523