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): 1 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): 1 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): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + H LEU 373 OK 88 100 - 88 - 238/2.9=16, 2.1/754=15, 1789=15, 2.1/1928=13...(35) QD2 LEU 73 + H LEU 73 OK 88 100 - 88 - 4.7=52, 238/3.0=16, 2.1/754=14, 2.1/1928=13...(28) 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, low 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): 2 out of 32 assignments used, quality = 0.99: HA ARG 66 + H GLU 67 OK 97 97 - 100 - 3.6=100 HA ARG 66 + H GLU 367 OK 70 97 - 72 - 3.0/210=18, 2.5/952=11, 2438=9, 182/4.0=7...(31) HD3 PRO 58 - H GLU 367 OK 18 100 - 18 - 1.8/214=2, 8.6/1706=2, 2156/6.6=1, 3.0/950=1 HD3 PRO 58 - H GLU 67 OK 17 100 - 17 - 1.8/214=2, 8.6/1706=2, 3.0/950=1, 2156/7.0=1 HA GLU 113 - H GLU 367 OK 15 96 - 16 - 3823=3, 3825/4.7=2, 185/4.0=1, 3824/4.6=1 HA LEU 62 - H GLU 367 OK 14 60 - 24 - 4.6/1668=4, 5.3/2259=3, 5.4/214=2, 4.0/2310=2...(8) HA GLU 113 - H GLU 67 OK 14 96 - 15 - 3823=3, 3825/4.6=2, 185/4.0=1 HA LEU 62 - H GLU 67 OK 14 60 - 23 - 4.6/1668=4, 5.3/2259=3, 5.4/214=2, 4.0/2310=2...(7) HA LYS 80 - H GLU 367 OK 13 83 - 16 - 3.9/2890=3, 282/4.0=2, 3.0/952=2, 2417/4.4=1 HA LYS 80 - H GLU 67 OK 12 83 - 15 - 3.9/2890=3, 282/4.0=2, 3.0/952=2, 2417/4.2=1 HD3 PRO 112 - H GLU 367 OK 11 100 - 11 - 3754/6.4=1 HD3 PRO 112 - H GLU 67 OK 11 100 - 11 - 3754/6.9=1 HA VAL 104 - H GLU 367 lone 9 95 - 9 - 3.6/495=1 HD2 PRO 97 - H GLU 367 lone 9 99 - 9 - HD2 PRO 97 - H GLU 67 lone 8 99 - 9 - HA VAL 104 - H GLU 67 lone 8 95 - 9 - 3.6/495=1 HA2 GLY 94 - H GLU 367 lone 7 78 - 9 - 5.9/441=1 HA2 GLY 94 - H GLU 67 lone 7 78 - 9 - 5.9/441=1 HA GLU 54 - H GLU 367 lone 6 81 - 8 - 4.8/1706=6 HA GLU 54 - H GLU 67 lone 6 81 - 8 - 4.8/1706=6 HD3 PRO 98 - H GLU 367 lone 4 71 - 6 - HD3 PRO 98 - H GLU 67 lone 4 71 - 6 - HA ARG 48 - H GLU 367 lone 4 73 - 5 - 2001/4.6=1 HA ARG 48 - H GLU 67 lone 3 73 - 5 - 2001/4.6=1 HA3 GLY 110 - H GLU 367 lone 2 98 - 2 - HA3 GLY 110 - H GLU 67 lone 2 98 - 2 - HA GLU 81 - H GLU 367 lone 2 76 - 3 - 7.0/2890=1 HA GLU 81 - H GLU 67 lone 2 76 - 3 - 7.0/2890=1 HD2 PRO 126 - H GLU 367 lone 1 96 - 1 - HD2 PRO 126 - H GLU 67 lone 1 96 - 1 - QA GLY 128 - H GLU 367 lone 0 63 - 0 - QA GLY 128 - H GLU 67 lone 0 63 - 0 - Peak 113 from n15no.peaks (4.53, 8.58, 109.53 ppm; 3.80 A): 2 out of 4 assignments used, quality = 0.99: HA PRO 38 + H GLY 39 OK 97 97 - 100 - 3.5=100 HA PRO 38 + H GLY 339 OK 54 97 - 56 - 5/4.1=9, 1074/4.1=8, 3.4/640=8, 3/4.8=7...(18) HA CYS 49 - H GLY 339 lone 3 100 - 3 - HA CYS 49 - H GLY 39 lone 3 100 - 3 - Peak 114 from n15no.peaks (4.75, 8.58, 109.53 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.47: HA PRO 97 + H GLY 339 OK 27 85 - 33 - 1499/3.0=8, 1500/3.0=7, 2.5/640=6, 2.5/1561=3...(9) HA PRO 97 + H GLY 39 OK 27 85 - 32 - 1499/2.9=8, 1500/2.9=7, 2.5/640=6, 2.5/1561=2...(9) HA HIS 51 - H GLY 339 lone 7 78 - 9 - 1499/3.0=3, 1500/3.0=3 HA HIS 51 - H GLY 39 lone 7 78 - 9 - 1499/2.9=3, 1500/2.9=3 Peak 118 from n15no.peaks (4.48, 7.96, 118.08 ppm; 3.53 A): 1 out of 16 assignments used, quality = 0.96: HA GLU 41 + H GLU 41 OK 96 96 - 100 - 3.0=100 HA GLU 41 - H GLU 341 OK 43 96 - 45 - 4.0/735=5, 23/4.0=5, 3.0/733=5, 21/4.0=4...(18) HA PRO 109 - H GLU 341 OK 13 90 - 14 - 2.3/3704=2, 2.3/3701=2, 3.8/3698=1, ~3687=1 HA PRO 109 - H GLU 41 OK 12 90 - 13 - 2.3/3704=2, 2.3/3703=2, 3.8/3698=1, ~3687=1 HA PRO 109 - H VAL 404 poor 9 72 - 12 - 2.3/3704=2, 2.3/3703=2, 3.6/738=2, 3.8/3698=1 HA PRO 109 - H VAL 104 poor 8 72 - 12 - 2.3/3704=2, 2.3/3703=2, 3.6/738=2, 3.8/3698=1 HA LEU 87 - H GLU 341 lone 4 89 - 5 - HA LEU 87 - H GLU 41 lone 4 89 - 5 - HA GLU 41 - H VAL 404 lone 3 77 - 4 - HA GLU 41 - H VAL 104 lone 3 77 - 4 - HA ALA 95 - H VAL 404 lone 3 66 - 4 - 6.4/725=2 HA ALA 95 - H VAL 104 lone 3 66 - 4 - 6.4/725=2 HA LEU 87 - H VAL 404 lone 2 70 - 2 - HA LEU 87 - H VAL 104 lone 2 70 - 2 - HA ALA 95 - H GLU 341 lone 1 85 - 2 - HA ALA 95 - H GLU 41 lone 1 85 - 1 - Peak 120 from n15no.peaks (4.47, 7.88, 121.03 ppm; 4.08 A): 1 out of 12 assignments used, quality = 0.99: HA GLU 41 + H ALA 42 OK 99 99 - 100 - 3.6=100 HA GLU 41 - H ALA 342 OK 39 99 - 40 - 23/4.6=6, 1308/5.0=6, 3.0/701=6, 21/4.6=5...(12) HA PRO 109 - H ALA 342 lone 7 97 - 7 - 118/4.6=1, 23/4.6=1 HA PRO 109 - H ALA 42 lone 7 97 - 7 - 118/4.6=1, 23/4.6=1 HA LEU 87 - H ALA 342 lone 5 78 - 7 - 129/4.6=1 HA LEU 87 - H ALA 42 lone 5 78 - 7 - 129/4.7=1 HA ALA 95 - H ALA 342 lone 2 73 - 3 - HA ALA 95 - H ALA 42 lone 2 73 - 2 - HA SER 79 - H ALA 342 lone 1 63 - 2 - HA SER 79 - H ALA 42 lone 1 63 - 2 - HB2 SER 79 - H ALA 342 lone 1 63 - 2 - HB2 SER 79 - H ALA 42 lone 1 63 - 2 - Peak 121 from n15no.peaks (8.44, 7.86, 120.30 ppm; 3.58 A): 6 out of 6 assignments used, quality = 0.87: H ARG 44 + H ALA 43 OK 62 92 - 67 - 4.7=46, 3.5/1654=13, 5.9/698=6, 579/4.7=5...(13) H ARG 44 + H ALA 343 OK 39 92 - 43 - 123=8, 1655/2.9=7, 3.5/697=4, 2.9/695=4...(17) H GLU 54 + H ALA 343 OK 15 100 - 15 - 1655/2.9=2, 123=2, 579/4.6=2, 3.6/3903=1 H GLU 54 + H ALA 43 OK 14 100 - 14 - 1655/2.9=2, 123=2, 579/4.7=2, 3.6/3903=1 H GLU 53 + H ALA 343 OK 11 99 - 11 - 1655/2.9=2, 3.0/3903=2, 6.9/740=1, 579/4.6=1 H GLU 53 + H ALA 43 OK 11 99 - 11 - 1655/2.9=2, 3.0/3903=2, 6.9/740=1, 579/4.7=1 Peak 122 from n15no.peaks (8.12, 8.43, 123.79 ppm; 3.89 A): 2 out of 16 assignments used, quality = 0.91: H LEU 45 + H ARG 44 OK 76 93 - 81 - 4.6=59, 4.6/710=7, 692/4.8=7, 4.6/127=7...(20) H LEU 45 + H ARG 344 OK 64 93 - 69 - 124=16, 683/3.0=7, 4.6/127=7, 680/3.6=6...(30) H LEU 62 - H ARG 344 OK 15 100 - 15 - 879/3.0=3, 888/4.1=2, 1840/4.1=2, 1850/4.9=1 H LEU 62 - H ARG 44 OK 15 100 - 15 - 879/2.9=3, 888/4.0=2, 1840/4.0=2, 1870/6.7=1 H LEU 45 - H GLU 354 OK 12 72 - 17 - 124=4, 3.6/1845=2, 4.6/1841=2, 4.6/1849=1...(6) H LEU 45 - H GLU 54 OK 12 72 - 16 - 124=4, 3.6/1845=2, 4.6/1841=2, 4.6/1849=1...(6) H GLN 64 - H ARG 344 OK 12 100 - 12 - 907/3.0=3, 1840/4.1=1, 1850/4.9=1, 1848/4.1=1 H GLN 64 - H ARG 44 OK 11 100 - 11 - 907/2.9=3, 1840/4.0=1, 1850/4.8=1, 1848/4.0=1 H LEU 93 - H ARG 344 lone 9 98 - 9 - 1173/4.1=2, 1844/3.0=1 H LEU 93 - H ARG 44 lone 9 98 - 9 - 1173/4.0=2, 1844/2.9=1 H GLN 64 - H GLU 354 lone 5 81 - 6 - 392/5.8=2 H GLN 64 - H GLU 54 lone 4 81 - 5 - 392/6.0=1 H LEU 62 - H GLU 354 lone 4 81 - 5 - 874/5.8=2 H LEU 62 - H GLU 54 lone 3 81 - 4 - 874/6.0=1 H LEU 93 - H GLU 354 lone 2 78 - 3 - H LEU 93 - H GLU 54 lone 2 78 - 3 - Peak 123 from n15no.peaks (7.86, 8.43, 123.79 ppm; 3.58 A): 6 out of 20 assignments used, quality = 0.94: H ALA 43 + H ARG 44 OK 67 99 - 68 - 4.7=46, 1654/3.5=13, 698/5.9=6, 695/2.9=5...(13) H ALA 43 + H ARG 344 OK 44 99 - 44 - 121=12, 2.9/1655=6, 697/3.6=4, 695/3.0=4...(17) H ALA 42 + H ARG 44 OK 37 97 - 38 - 7.8=10, 700/5.9=7, 4.7/121=6, 3.6/128=5...(8) H ALA 42 + H ARG 344 OK 27 97 - 28 - 579=6, 3.6/128=4, 4.7/121=4, 5.8/1655=3...(10) H ALA 43 + H GLU 354 OK 13 80 - 16 - 121=5, 2.9/1655=2, 3903/3.6=2, 4.7/579=2...(6) H ALA 43 + H GLU 54 OK 13 80 - 16 - 121=4, 2.9/1655=2, 3903/3.6=1, 4.7/579=1 H ALA 42 - H GLU 354 poor 9 76 - 12 - 579=3, 4.7/121=2, 3903/3.6=1, 3.6/128=1 H ALA 42 - H GLU 54 poor 9 76 - 12 - 579=3, 4.7/121=1, 3903/3.6=1, 3.6/128=1 H GLN 82 - H ARG 344 lone 6 92 - 6 - 1055/3.0=3 H GLN 82 - H ARG 44 lone 6 92 - 6 - 1055/2.9=3 H GLU 85 - H ARG 344 lone 5 99 - 5 - 4.5/647=1 H GLU 85 - H ARG 44 lone 5 99 - 5 - 4.5/647=1 HE21 GLN 71 - H ARG 344 lone 3 100 - 3 - HE21 GLN 71 - H ARG 44 lone 3 100 - 3 - H GLN 82 - H GLU 354 lone 2 70 - 2 - H GLN 82 - H GLU 54 lone 2 70 - 2 - H GLU 85 - H GLU 354 lone 1 79 - 2 - H GLU 85 - H GLU 54 lone 1 79 - 2 - HE21 GLN 71 - H GLU 354 lone 1 82 - 1 - HE21 GLN 71 - H GLU 54 lone 1 82 - 1 - Peak 124 from n15no.peaks (8.44, 8.11, 117.62 ppm; 3.69 A): 4 out of 6 assignments used, quality = 0.93: H ARG 44 + H LEU 45 OK 73 98 - 75 - 4.6=51, 4.8/692=7, 710/4.6=6, 708/4.6=6...(20) H ARG 44 + H LEU 345 OK 63 98 - 64 - 122=10, 2.9/683=6, 3.6/680=6, 4.8/692=6...(30) H GLU 54 + H LEU 345 OK 14 100 - 14 - 1845/3.6=2, 122=2, 1841/4.6=1, 1849/4.6=1 H GLU 54 + H LEU 45 OK 13 100 - 13 - 1845/3.6=2, 122=2, 1841/4.6=1, 1849/4.6=1 H GLU 53 - H LEU 345 lone 7 93 - 7 - 1845/3.6=1 H GLU 53 - H LEU 45 lone 7 93 - 7 - 1845/3.6=1 Peak 125 from n15no.peaks (7.55, 8.11, 117.62 ppm; 3.57 A): 4 out of 4 assignments used, quality = 0.94: H ARG 46 + H LEU 45 OK 73 99 - 74 - 4.6=48, 667/4.0=8, 5.0/688=6, 127/4.6=6...(16) H ARG 46 + H LEU 345 OK 69 99 - 71 - 126=16, 667/4.0=7, 1847/3.6=6, 127/4.6=6...(32) H LEU 87 + H LEU 345 OK 14 87 - 16 - 1956/3.0=2, 3.0/130=2, 1869/4.0=2, 1872/4.0=1...(7) H LEU 87 + H LEU 45 OK 14 87 - 15 - 1956/2.9=2, 3.0/130=2, 1869/4.0=2, 1872/4.0=1...(6) Peak 126 from n15no.peaks (8.11, 7.54, 118.02 ppm; 3.42 A): 6 out of 10 assignments used, quality = 0.94: H LEU 45 + H ARG 46 OK 69 100 - 70 - 4.6=42, 4.0/667=7, 688/5.0=6, 4.6/127=6...(16) H LEU 45 + H ARG 346 OK 67 100 - 68 - 125=18, 4.0/667=6, 3.6/1847=5, 4.6/127=5...(29) H LEU 62 + H ARG 346 OK 17 95 - 18 - 884/4.6=2, 883/4.6=2, 3.8/1872=1, 3.0/660=1...(10) H LEU 62 + H ARG 46 OK 17 95 - 18 - 884/4.6=2, 883/4.6=2, 3.8/1872=1, 3.0/660=1...(10) H LEU 93 + H ARG 346 OK 11 65 - 16 - 4.7/668=2, 3.0/660=1, 4.4/662=1, 3.6/659=1...(7) H LEU 93 + H ARG 46 OK 10 65 - 16 - 4.7/668=2, 3.0/660=1, 4.4/662=1, 3.6/659=1...(7) H GLN 64 - H ARG 346 lone 6 78 - 8 - H GLN 64 - H ARG 46 lone 6 78 - 8 - H ALA 102 - H ARG 346 lone 1 71 - 1 - H ALA 102 - H ARG 46 lone 1 71 - 1 - Peak 127 from n15no.peaks (8.41, 7.54, 118.02 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.81: H ARG 44 + H ARG 46 OK 59 92 - 64 - 8.0=17, 2.9/1847=11, 4.6/125=11, 3.6/1576=9...(17) H ARG 44 + H ARG 346 OK 54 92 - 59 - 2.9/1847=11, 4.6/125=11, 3.6/1576=10, 3.5/1653=6...(21) H GLU 54 - H ARG 346 lone 5 65 - 7 - 122/4.6=1 H GLU 54 - H ARG 46 lone 5 65 - 7 - 122/4.6=1 H ASP 120 - H ARG 346 lone 3 83 - 4 - H ASP 120 - H ARG 46 lone 3 83 - 4 - H ALA 55 - H ARG 346 lone 2 97 - 2 - H ALA 55 - H ARG 46 lone 2 97 - 2 - Peak 128 from n15no.peaks (4.47, 8.43, 123.79 ppm; 4.01 A): 2 out of 24 assignments used, quality = 0.48: HA GLU 41 + H ARG 44 OK 30 99 - 30 - 3.6/579=8, 129/4.7=7, 130/4.6=4, 7.5/1655=3...(9) HA GLU 41 + H ARG 344 OK 25 99 - 26 - 3.6/579=5, 129/4.6=4, 130/4.6=4, 6.9/121=2...(9) HA GLU 41 - H GLU 354 lone 7 80 - 9 - 3.6/579=3 HA GLU 41 - H GLU 54 lone 7 80 - 9 - 3.6/579=2 HA LEU 87 - H ARG 44 lone 6 78 - 7 - 130/4.6=2, 129/4.7=1, 6.0/647=1 HA LEU 87 - H ARG 344 lone 6 78 - 7 - 130/4.6=2, 129/4.6=1, 6.0/647=1 HA PRO 109 - H ARG 44 lone 5 97 - 5 - 650/6.9=1, 130/4.6=1 HA PRO 109 - H ARG 344 lone 5 97 - 5 - 650/6.7=1, 130/4.6=1 HA ALA 95 - H ARG 344 lone 4 73 - 5 - 130/4.6=1 HA ALA 95 - H ARG 44 lone 4 73 - 5 - 130/4.6=1 HA SER 79 - H ARG 344 lone 2 63 - 4 - 6.8/2834=1 HA SER 79 - H ARG 44 lone 2 63 - 4 - 6.8/2834=1 HA ALA 95 - H GLU 54 lone 2 53 - 4 - 2.1/716=1 HA ALA 95 - H GLU 354 lone 2 53 - 4 - 2.1/716=1 HB2 SER 79 - H ARG 344 lone 2 63 - 3 - HB2 SER 79 - H ARG 44 lone 2 63 - 3 - HA PRO 109 - H GLU 354 lone 1 76 - 2 - HA PRO 109 - H GLU 54 lone 1 76 - 2 - HA SER 79 - H GLU 354 lone 1 45 - 2 - HA SER 79 - H GLU 54 lone 1 45 - 2 - HA LEU 87 - H GLU 354 lone 1 58 - 1 - HA LEU 87 - H GLU 54 lone 1 58 - 1 - HB2 SER 79 - H GLU 354 lone 1 45 - 2 - HB2 SER 79 - H GLU 54 lone 1 45 - 1 - Peak 129 from n15no.peaks (4.48, 7.86, 120.30 ppm; 4.63 A): 2 out of 8 assignments used, quality = 0.70: HA GLU 41 + H ALA 43 OK 55 92 - 60 - 6.9=30, 5.0/698=15, 5.3/740=8, 5.4/699=7...(9) HA GLU 41 + H ALA 343 OK 34 92 - 37 - 120/4.6=6, 5.3/740=6, 128/4.6=5, 5.0/698=4...(14) HA LEU 87 - H ALA 43 poor 10 93 - 10 - ~1653=3, 128/4.7=1 HA LEU 87 - H ALA 343 poor 10 93 - 10 - ~1653=3, 128/4.6=1 HA PRO 109 - H ALA 43 lone 7 85 - 8 - 128/4.7=1, 120/4.7=1 HA ALA 95 - H ALA 343 lone 7 90 - 8 - 2.1/697=1, 399/2.9=1, ~1716=1 HA PRO 109 - H ALA 343 lone 7 85 - 8 - 128/4.6=1, 120/4.6=1 HA ALA 95 - H ALA 43 lone 7 90 - 8 - 2.1/697=1, ~1716=1, 399/2.9=1 Peak 130 from n15no.peaks (4.47, 8.11, 117.62 ppm; 4.44 A): 0 out of 12 assignments used, low quality = 0.35: HA GLU 41 - H LEU 45 OK 21 100 - 21 - 128/4.6=6, 129/7.9=3, 5.4/680=3, 650/7.0=3...(8) HA GLU 41 - H LEU 345 OK 18 100 - 19 - 128/4.6=5, 5.4/680=3, 8.1/680=2, 129/8.0=2...(9) HA LEU 87 - H LEU 345 poor 8 65 - 12 - 3.0/125=3, 3.9/690=2, ~1956=2, 128/4.6=1 HA LEU 87 - H LEU 45 poor 8 65 - 12 - 3.0/125=3, 3.9/690=2, ~1956=2, 128/4.6=1 HA ALA 95 - H LEU 345 lone 6 60 - 10 - 2.1/686=2 HA ALA 95 - H LEU 45 lone 6 60 - 10 - 2.1/686=2 HA PRO 109 - H LEU 45 lone 5 99 - 5 - 650/7.0=2, 128/4.6=1 HA PRO 109 - H LEU 345 lone 5 99 - 5 - 650/7.8=1 HA SER 79 - H LEU 45 lone 2 76 - 3 - HA SER 79 - H LEU 345 lone 2 76 - 3 - HB2 SER 79 - H LEU 45 lone 2 76 - 3 - HB2 SER 79 - H LEU 345 lone 2 76 - 2 - Peak 131 from n15no.peaks (7.24, 7.65, 118.26 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.98: QD PHE 47 + H PHE 47 OK 94 99 - 95 - 4.5=84, 2.4/674=20, 101/3.0=17, 2.4/675=15...(17) QD PHE 47 + H PHE 347 OK 75 99 - 76 - 2.4/674=14, 1973/2.9=13, 2.4/1970=11, 1972/4.0=9...(25) HE21 GLN 105 - H PHE 347 OK 11 85 - 13 - 1973/2.9=2, 1972/4.0=2, 137/4.6=1, 1969/4.0=1 HE21 GLN 105 - H PHE 47 OK 10 85 - 12 - 1973/3.0=2, 1972/4.0=1, 137/4.6=1, 1969/4.0=1 Peak 132 from n15no.peaks (8.38, 7.65, 118.26 ppm; 3.79 A): 4 out of 8 assignments used, quality = 0.92: H ARG 48 + H PHE 47 OK 72 99 - 73 - 4.6=56, 4.6/674=9, 743/4.0=8, 5.0/131=7...(13) H ARG 48 + H PHE 347 OK 62 99 - 63 - 136=19, 3.6/133=7, 4.6/674=7, 137/4.5=6...(21) H ASP 120 + H PHE 347 OK 12 95 - 13 - 4.3/679=4, 3.6/3963=2, 322/4.5=1, 4.7/617=1 H ASP 120 + H PHE 47 OK 12 95 - 13 - 4.3/679=4, 3.6/3963=1, 322/4.5=1, 4.7/617=1 H ARG 74 - H PHE 347 lone 4 63 - 7 - 4.6/679=2 H ARG 74 - H PHE 47 lone 4 63 - 7 - 4.6/679=2 H ALA 55 - H PHE 347 lone 1 76 - 2 - H ALA 55 - H PHE 47 lone 1 76 - 2 - Peak 133 from n15no.peaks (4.42, 7.65, 118.26 ppm; 3.94 A): 2 out of 12 assignments used, quality = 0.99: HA PHE 47 + H PHE 47 OK 98 98 - 100 - 3.0=100 HA PHE 47 + H PHE 347 OK 62 98 - 63 - 3.6/136=11, 3.0/674=11, 3.7/131=9, 3.0/675=8...(20) HA VAL 77 - H PHE 347 lone 7 100 - 7 - 61/4.0=1 HA VAL 77 - H PHE 47 lone 7 100 - 7 - 61/4.0=1 HA SER 79 - H PHE 347 lone 4 71 - 6 - HA SER 79 - H PHE 47 lone 4 71 - 5 - HA2 GLY 57 - H PHE 347 lone 3 100 - 3 - HB2 SER 79 - H PHE 347 lone 3 71 - 5 - HA2 GLY 57 - H PHE 47 lone 3 100 - 3 - HB2 SER 79 - H PHE 47 lone 3 71 - 4 - HA PRO 126 - H PHE 347 lone 2 89 - 2 - HA PRO 126 - H PHE 47 lone 2 89 - 2 - Peak 134 from n15no.peaks (4.05, 8.44, 123.96 ppm; 3.94 A): 4 out of 28 assignments used, quality = 0.96: HA ALA 43 + H ARG 44 OK 80 80 - 100 - 3.6=100 HA ALA 43 + H ARG 344 OK 44 80 - 56 - 2.1/1655=9, 2.9/121=8, 1579=6, 1578/4.6=5...(24) HA ALA 42 + H ARG 44 OK 42 80 - 53 - 6.4=23, 3.6/121=11, 3.0/579=10, 5.0/1655=8...(10) HA ALA 42 + H ARG 344 OK 31 80 - 39 - 3.6/121=7, 3.0/579=6, 5.0/1655=4, 1579=3...(15) HA ALA 43 - H GLU 354 OK 18 99 - 18 - 2.1/1655=3, 2.9/121=3, 1579=2, 5.4/1845=1...(7) HA ALA 43 - H GLU 54 OK 18 99 - 18 - 2.1/1655=3, 2.9/121=3, 1579=2, 5.4/1845=1...(7) HA ALA 42 - H GLU 354 OK 15 99 - 15 - 3.0/579=3, 3.6/121=3, 1579=2, 5.0/1655=2 HA ALA 42 - H GLU 54 OK 14 99 - 14 - 3.0/579=3, 3.6/121=3, 1579=2, 5.0/1655=2 HA3 GLY 39 - H ARG 44 OK 11 78 - 14 - 1504/5.9=3, 8.0/160=1, 37/3.5=1, 1511/2.9=1 HA3 GLY 39 - H ARG 344 OK 10 78 - 13 - 1504/5.5=3, 37/3.6=1, 8.0/160=1, 1511/3.0=1 HA LEU 96 - H GLU 54 lone 9 95 - 9 - 3343/6.4=2, 3.8/712=2, 3.8/711=1, 4.6/716=1 HA LEU 96 - H GLU 354 lone 8 95 - 9 - 3343/6.3=2, 3.8/712=2, 3.8/711=1 HA3 GLY 39 - H GLU 354 lone 5 98 - 5 - HA3 GLY 39 - H GLU 54 lone 5 98 - 5 - HA LEU 68 - H ARG 344 lone 5 72 - 7 - 2488/3.0=2 HA LEU 68 - H ARG 44 lone 5 72 - 7 - 2488/2.9=2 HA LEU 96 - H ARG 344 lone 4 73 - 5 - HA LEU 96 - H ARG 44 lone 4 73 - 5 - HA GLU 85 - H ARG 344 lone 3 62 - 5 - 3.6/647=1 HA GLU 85 - H ARG 44 lone 3 62 - 5 - 3.6/647=1 HA LEU 68 - H GLU 54 lone 3 93 - 3 - HA LEU 68 - H GLU 354 lone 2 93 - 3 - HA GLU 90 - H ARG 44 lone 2 69 - 4 - HA GLU 90 - H ARG 344 lone 2 69 - 3 - HA GLU 85 - H GLU 54 lone 1 83 - 1 - HA GLU 85 - H GLU 354 lone 1 83 - 1 - HA GLU 90 - H GLU 54 lone 1 90 - 1 - HA GLU 90 - H GLU 354 lone 1 90 - 1 - Peak 135 from n15no.peaks (8.04, 8.37, 112.28 ppm; 3.69 A): 4 out of 10 assignments used, quality = 0.89: H CYS 49 + H ARG 48 OK 67 96 - 70 - 4.6=53, 762/3.2=9, 763/4.3=6, 5.6/744=5...(11) H CYS 49 + H ARG 348 OK 55 96 - 58 - 138=17, 3.9/1991=7, 758/3.0=7, 3.6/2000=7...(17) H ARG 108 + H ARG 348 OK 14 76 - 18 - 3.0/147=4, 4.3/3650=2, 3.9/3658=2, 3.6/147=2...(8) H ARG 108 + H ARG 48 OK 14 76 - 18 - 3.0/147=4, 3.9/3658=2, 4.3/3650=2, 3.6/147=2...(8) H ARG 78 - H ARG 348 lone 9 95 - 10 - 4.0/1739=2 H ARG 78 - H ARG 48 lone 9 95 - 9 - 4.0/1739=2 H LEU 84 - H ARG 348 lone 5 99 - 5 - H LEU 84 - H ARG 48 lone 5 99 - 5 - H GLY 106 - H ARG 348 lone 2 65 - 3 - 6.0/147=1 H GLY 106 - H ARG 48 lone 2 65 - 3 - 6.0/147=1 Peak 136 from n15no.peaks (7.65, 8.37, 112.28 ppm; 3.89 A): 2 out of 8 assignments used, quality = 0.92: H PHE 47 + H ARG 48 OK 77 100 - 77 - 4.6=60, 674/4.6=10, 4.0/743=8, 131/5.0=8...(14) H PHE 47 + H ARG 348 OK 64 100 - 65 - 132=18, 133/3.6=8, 131/4.5=7, 674/4.7=7...(21) H LEU 122 - H ARG 348 lone 4 99 - 4 - 3.0/147=1 H LEU 122 - H ARG 48 lone 4 99 - 4 - HE21 GLN 64 - H ARG 348 lone 2 100 - 2 - HE21 GLN 64 - H ARG 48 lone 2 100 - 2 - HE21 GLN 101 - H ARG 348 lone 1 57 - 1 - HE21 GLN 101 - H ARG 48 lone 1 57 - 1 - Peak 137 from n15no.peaks (7.25, 8.37, 112.28 ppm; 4.60 A): 2 out of 4 assignments used, quality = 0.98: QD PHE 47 + H ARG 48 OK 93 99 - 93 - 5.0=79, 101/3.6=17, 2.4/743=15, 4.5/136=14...(17) QD PHE 47 + H ARG 348 OK 79 99 - 80 - 322=14, 1973/3.6=13, 4.5/136=12, 2.4/743=11...(20) HE21 GLN 105 - H ARG 348 OK 15 99 - 15 - ~1996=2, 1973/3.6=2, 1987/4.3=2, 1998/3.0=2...(7) HE21 GLN 105 - H ARG 48 OK 14 99 - 14 - ~1996=2, 1973/3.6=2, 1987/4.3=2, 1998/2.9=2...(7) Peak 138 from n15no.peaks (8.37, 8.03, 115.23 ppm; 3.44 A): 2 out of 6 assignments used, quality = 0.80: H ARG 48 + H CYS 49 OK 61 100 - 61 - 4.6=43, 3.2/762=8, 4.3/763=5, 744/5.6=5...(11) H ARG 48 + H CYS 349 OK 49 100 - 49 - 135=12, 2.9/758=6, 1991/4.0=6, 2000/3.6=6...(15) H ARG 74 - H CYS 349 lone 8 83 - 10 - 3.0/756=2, 4.0/2672=1, 4.8/757=1 H ARG 74 - H CYS 49 lone 8 83 - 9 - 3.0/756=2, 4.0/2672=1, 4.8/757=1 H ASP 120 - H CYS 49 lone 4 81 - 6 - H ASP 120 - H CYS 349 lone 4 81 - 5 - Peak 139 from n15no.peaks (6.89, 8.03, 115.23 ppm; 3.34 A): 2 out of 12 assignments used, quality = 0.84: H PHE 50 + H CYS 49 OK 60 100 - 60 - 4.6=37, 4.7/761=7, 4.7/760=6, 3.0/756=6...(12) H PHE 50 + H CYS 349 OK 59 100 - 59 - 141=20, 145/3.0=7, 3.6/146=7, 770/3.6=5...(20) QD PHE 92 - H CYS 349 lone 5 71 - 7 - 3.7/757=2 QD PHE 92 - H CYS 49 lone 5 71 - 7 - 3.7/757=2 HZ PHE 92 - H CYS 349 lone 4 100 - 4 - HZ PHE 92 - H CYS 49 lone 4 100 - 4 - HE22 GLN 107 - H CYS 349 lone 2 99 - 2 - HE22 GLN 107 - H CYS 49 lone 2 99 - 2 - HE22 GLN 64 - H CYS 349 lone 1 78 - 1 - HE22 GLN 64 - H CYS 49 lone 1 78 - 1 - HE22 GLN 59 - H CYS 349 lone 1 81 - 1 - HE22 GLN 59 - H CYS 49 lone 1 81 - 1 - Peak 140 from n15no.peaks (7.72, 6.89, 122.73 ppm; 4.15 A): 2 out of 8 assignments used, quality = 0.96: H HIS 51 + H PHE 50 OK 87 100 - 87 - 4.6=71, 796/3.0=18, 4.6/775=11, 4.6/2021=10...(15) H HIS 51 + H PHE 350 OK 69 100 - 69 - 143=16, 796/2.9=12, 4.6/775=9, 4.6/772=8...(20) H ALA 63 - H PHE 350 OK 15 100 - 15 - 75/4.5=2, 2029/2.9=2, 2018/4.1=2, 2024/4.1=2 H ALA 63 - H PHE 50 OK 14 100 - 14 - 75/4.6=2, 2029/3.0=2, 2018/4.0=2, 2024/4.0=2 H THR 56 - H PHE 350 lone 8 99 - 9 - 75/4.5=1, 2029/2.9=1 H THR 56 - H PHE 50 lone 8 99 - 8 - 75/4.6=1, 2029/3.0=1 H GLU 90 - H PHE 350 lone 4 76 - 5 - H GLU 90 - H PHE 50 lone 4 76 - 5 - Peak 141 from n15no.peaks (8.03, 6.89, 122.73 ppm; 3.32 A): 2 out of 10 assignments used, quality = 0.84: H CYS 49 + H PHE 50 OK 60 100 - 60 - 4.6=37, 761/4.7=7, 760/4.7=6, 756/3.0=6...(11) H CYS 49 + H PHE 350 OK 60 100 - 60 - 139=20, 2.9/145=7, 146/3.6=7, 761/4.1=6...(20) H ARG 78 - H PHE 350 lone 7 100 - 7 - 4.6/325=1 H ARG 78 - H PHE 50 lone 6 100 - 6 - 4.6/325=1 H ARG 108 - H PHE 350 lone 4 95 - 4 - H ARG 108 - H PHE 50 lone 4 95 - 4 - H LEU 84 - H PHE 350 lone 2 87 - 3 - H LEU 84 - H PHE 50 lone 2 87 - 2 - H ARG 124 - H PHE 50 lone 1 63 - 1 - H ARG 124 - H PHE 350 lone 0 63 - 1 - Peak 142 from n15no.peaks (7.03, 7.72, 126.92 ppm; 3.92 A): 4 out of 6 assignments used, quality = 0.99: QD PHE 50 + H HIS 51 OK 85 97 - 87 - 4.4=73, 3.7/796=14, 2.5/781=11, 4.6/140=8...(13) QD PHE 50 + H HIS 351 OK 69 97 - 71 - 75=13, 3.7/796=9, 81/3.6=9, 2.5/785=9...(21) HD2 HIS 51 + H HIS 51 OK 58 100 - 58 - 5.8=31, 4.0/782=14, 4.0/784=10, 69/3.6=5...(11) HD2 HIS 51 + H HIS 351 OK 52 100 - 52 - 320=11, 4.0/782=11, 4.0/784=8, 4.8/144=8...(16) QE PHE 92 - H HIS 351 OK 12 92 - 13 - 109/8.3=2, 2.2/143=2 QE PHE 92 - H HIS 51 OK 11 92 - 12 - 109/8.6=2, 2.2/143=2 Peak 143 from n15no.peaks (6.89, 7.72, 126.92 ppm; 4.23 A): 2 out of 12 assignments used, quality = 0.97: H PHE 50 + H HIS 51 OK 89 100 - 90 - 4.6=76, 3.0/796=19, 775/4.6=11, 2021/4.6=11...(15) H PHE 50 + H HIS 351 OK 72 100 - 72 - 140=16, 3.0/796=12, 775/4.3=10, 772/4.3=9...(20) HZ PHE 92 - H HIS 351 OK 11 100 - 11 - 115/8.3=3, 2.2/142=2, 2021/4.3=1 HZ PHE 92 - H HIS 51 OK 10 100 - 10 - 115/8.6=3, 2.2/142=2 QD PHE 92 - H HIS 351 lone 6 71 - 9 - 140/8.3=2, 2.2/142=2 QD PHE 92 - H HIS 51 lone 6 71 - 8 - 140/8.6=2, 2.2/142=2 HE22 GLN 64 - H HIS 351 lone 5 78 - 7 - 4.6/786=1 HE22 GLN 64 - H HIS 51 lone 5 78 - 6 - 4.6/786=1 HE22 GLN 107 - H HIS 351 lone 2 99 - 2 - HE22 GLN 107 - H HIS 51 lone 2 99 - 2 - HE22 GLN 59 - H HIS 351 lone 1 81 - 2 - HE22 GLN 59 - H HIS 51 lone 1 81 - 2 - Peak 144 from n15no.peaks (4.73, 7.72, 126.92 ppm; 3.87 A): 2 out of 2 assignments used, quality = 1.00: HA HIS 51 + H HIS 51 OK 100 100 - 100 - 3.0=100 HA HIS 51 + H HIS 351 OK 67 100 - 67 - 3.0/782=13, 87/3.8=10, 2039/3.8=10, 3.0/784=10...(18) Peak 145 from n15no.peaks (4.53, 6.89, 122.73 ppm; 3.94 A): 2 out of 4 assignments used, quality = 1.00: HA CYS 49 + H PHE 50 OK 100 100 - 100 - 3.6=100 HA CYS 49 + H PHE 350 OK 57 100 - 57 - 2.9/141=14, 73/4.1=9, 70/4.1=9, 146/4.6=7...(14) HA PRO 38 - H PHE 350 lone 2 99 - 2 - HA PRO 38 - H PHE 50 lone 2 99 - 2 - Peak 146 from n15no.peaks (4.54, 8.03, 115.23 ppm; 3.67 A): 2 out of 6 assignments used, quality = 1.00: HA CYS 49 + H CYS 49 OK 99 99 - 100 - 2.9=100 HA CYS 49 + H CYS 349 OK 59 99 - 60 - 3.6/141=11, 3.0/761=10, 3.0/760=9, 73/4.0=7...(17) HA PRO 38 - H CYS 349 lone 2 93 - 2 - HA PRO 38 - H CYS 49 lone 2 93 - 2 - HA ASP 120 - H CYS 49 lone 1 65 - 2 - 2.9/138=1 HA ASP 120 - H CYS 349 lone 1 65 - 2 - 2.9/138=1 Peak 147 from n15no.peaks (4.31, 8.37, 112.28 ppm; 4.69 A): 4 out of 16 assignments used, quality = 0.68: HA ARG 108 + H ARG 348 OK 33 100 - 33 - 3660=6, 3.4/3650=4, 3.0/3658=4, 5.4/3655=3...(11) HA ARG 108 + H ARG 48 OK 32 100 - 32 - 3660=6, 3.0/3658=4, 3.4/3650=4, 5.4/3655=3...(11) HA GLN 107 + H ARG 348 OK 17 89 - 19 - 3.6/135=3, 5.4/3660=3, 5.7/3650=3, 6.2/3658=2...(8) HA GLN 107 + H ARG 48 OK 16 89 - 18 - 3.6/135=3, 5.4/3660=3, 5.7/3650=2, 6.2/3658=2...(8) HA LEU 122 - H ARG 348 lone 7 100 - 7 - 3984/4.6=2, 92/6.5=1, 3.0/136=1 HA LEU 122 - H ARG 48 lone 7 100 - 6 - 3984/4.6=2, 92/6.7=1 HB2 SER 111 - H ARG 348 lone 5 100 - 5 - HB2 SER 111 - H ARG 48 lone 5 100 - 5 - HA ALA 61 - H ARG 348 lone 5 99 - 5 - 92/6.5=1 HA2 GLY 110 - H ARG 348 lone 5 57 - 8 - 1.8/741=1, 8.0/3658=1, 8.1/3660=1, 8.3/3650=1 HA2 GLY 110 - H ARG 48 lone 4 57 - 8 - 1.8/741=1, 8.0/3658=1, 8.1/3660=1 HA ALA 61 - H ARG 48 lone 4 99 - 4 - 92/6.7=1 HA ARG 123 - H ARG 348 lone 3 90 - 4 - HA ARG 123 - H ARG 48 lone 3 90 - 4 - HB THR 56 - H ARG 348 lone 2 83 - 3 - HB THR 56 - H ARG 48 lone 2 83 - 3 - Peak 148 from n15no.peaks (7.73, 8.30, 125.12 ppm; 4.73 A): 2 out of 8 assignments used, quality = 1.00: H HIS 51 + H TYR 52 OK 100 100 - 100 - 4.6=100 H HIS 51 + H TYR 352 OK 79 100 - 79 - 3.0/151=16, 4.0/790=15, 144/3.6=14, 782/4.7=13...(24) H THR 56 - H TYR 352 OK 28 95 - 30 - 816/6.7=5, 814/6.8=5, 63/4.5=5, 815/6.7=3...(12) H THR 56 - H TYR 52 OK 28 95 - 29 - 63/4.6=5, 814/6.9=5, 816/7.3=4, 6.5/794=3...(12) H ALA 63 - H TYR 52 OK 25 100 - 25 - 63/4.6=3, 57/6.5=2, 390/3.0=2, 75/6.4=2...(11) H ALA 63 - H TYR 352 OK 25 100 - 25 - 63/4.5=3, 57/6.5=2, 2057/4.7=2, 2055/4.7=2...(11) H GLU 90 - H TYR 52 lone 5 87 - 6 - H GLU 90 - H TYR 352 lone 5 87 - 5 - Peak 149 from n15no.peaks (6.83, 8.30, 125.12 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 52 + H TYR 52 OK 85 92 - 93 - 4.6=75, 2.1/791=22, 41/3.0=11, 150/4.6=11...(22) QD TYR 52 + H TYR 352 OK 73 92 - 80 - 62=18, 2.1/2066=16, 2063/3.4=14, 2069/3.0=12...(25) Peak 150 from n15no.peaks (6.82, 8.45, 126.41 ppm; 4.40 A): 2 out of 2 assignments used, quality = 0.99: QD TYR 52 + H GLU 53 OK 94 99 - 95 - 4.6=85, 3.7/799=14, 62/4.6=13, 2088/4.5=11...(18) QD TYR 52 + H GLU 353 OK 77 99 - 78 - 2063/3.9=14, 61=12, 2069/3.6=12, 2.1/800=11...(20) Peak 151 from n15no.peaks (4.73, 8.30, 125.12 ppm; 3.17 A): 2 out of 2 assignments used, quality = 0.88: HA HIS 51 + H TYR 52 OK 80 100 - 80 - 3.6=70, 3.0/790=11, 3.0/2054=9, 5.3/791=5...(11) HA HIS 51 + H TYR 352 OK 41 100 - 42 - 3.0/790=9, 3.0/2054=7, 87/4.7=5, 2039/4.7=5...(13) Peak 152 from n15no.peaks (7.04, 8.30, 125.12 ppm; 4.75 A): 4 out of 6 assignments used, quality = 0.99: HD2 HIS 51 + H TYR 52 OK 82 100 - 82 - 6.1=48, 4.8/151=21, 4.0/790=19, 4.0/2054=17...(15) QD PHE 50 + H TYR 52 OK 74 92 - 81 - 6.4=40, 5.9/151=15, 75/4.6=10, 6.4/790=10...(19) QD PHE 50 + H TYR 352 OK 64 92 - 70 - ~2065=9, ~262=9, ~2071=8, 6.4/790=8...(22) HD2 HIS 51 + H TYR 352 OK 61 100 - 62 - 4.0/790=15, 4.0/2054=12, 4.8/151=11, 320/4.5=8...(16) QE PHE 92 - H TYR 352 OK 19 97 - 19 - 109/6.5=8, 160/1727=2, 160/1727=2, 2070/3.0=2...(7) QE PHE 92 - H TYR 52 OK 18 97 - 19 - 109/6.5=8, 160/1727=2, 160/1727=2, 2070/3.0=2 Peak 153 from n15no.peaks (7.72, 8.40, 119.93 ppm; 3.86 A): 2 out of 8 assignments used, quality = 0.93: H THR 56 + H ALA 55 OK 81 100 - 81 - 4.6=58, 817/2.9=19, 155/3.0=9, 4.0/812=8...(16) H THR 56 + H ALA 355 OK 66 100 - 66 - 154=20, 817/2.9=11, 3.6/811=10, 3.6/2126=9...(21) H HIS 51 - H ALA 355 OK 25 100 - 25 - 3.0/602=8, 4.4/79=4, 1707/2.9=3, 2186/3.6=2...(7) H HIS 51 - H ALA 55 OK 24 100 - 24 - 3.0/602=8, 4.4/79=4, 1707/2.9=3, 2186/3.6=2...(7) H ALA 63 - H ALA 355 OK 13 99 - 13 - 1707/2.9=2, 2125/3.0=2 H ALA 63 - H ALA 55 OK 12 99 - 12 - 1707/2.9=2, 2125/3.0=2 H GLU 90 - H ALA 355 lone 1 68 - 2 - H GLU 90 - H ALA 55 lone 1 68 - 2 - Peak 154 from n15no.peaks (8.40, 7.72, 110.06 ppm; 3.90 A): 2 out of 6 assignments used, quality = 0.94: H ALA 55 + H THR 56 OK 83 100 - 83 - 4.6=60, 2.9/817=19, 3.0/155=9, 812/4.0=8...(17) H ALA 55 + H THR 356 OK 65 100 - 65 - 153=15, 2.9/817=12, 811/3.6=10, 2126/3.6=9...(21) H ASP 120 - H THR 356 lone 3 97 - 4 - 625/3.0=1 H ASP 120 - H THR 56 lone 3 97 - 3 - 625/3.0=1 H ARG 44 - H THR 356 lone 2 71 - 2 - H ARG 44 - H THR 56 lone 2 71 - 2 - Peak 155 from n15no.peaks (4.28, 7.72, 110.06 ppm; 3.03 A): 4 out of 12 assignments used, quality = 0.98: HA ALA 55 + H THR 56 OK 78 100 - 78 - 3.6=61, 2.1/817=14, 3.0/154=9, 110/3.0=6...(13) HA THR 56 + H THR 56 OK 65 65 - 100 - 3.0=100 HB THR 56 + H THR 56 OK 63 97 - 64 - 4.0=42, 110/3.0=11, 2.1/818=11, ~111=6...(9) HA ALA 55 + H THR 356 OK 46 100 - 46 - 2.1/817=9, 3.0/154=7, 2125=6, 106/3.6=6...(13) HB THR 56 - H THR 356 OK 36 97 - 37 - 2.1/818=7, 110/3.0=5, 2119=5, 3.0/2123=5...(14) HA THR 56 - H THR 356 OK 24 65 - 36 - 3.2/818=5, 2123=4, 4.6/817=4, 3.0/2119=3...(17) HA2 GLY 110 - H THR 356 lone 1 100 - 1 - HA2 GLY 110 - H THR 56 lone 1 100 - 1 - HA LEU 122 - H THR 356 lone 1 57 - 1 - HA LEU 122 - H THR 56 lone 1 57 - 1 - HB2 SER 111 - H THR 356 lone 0 60 - 1 - HB2 SER 111 - H THR 56 lone 0 60 - 1 - Peak 156 from n15no.peaks (4.26, 8.40, 119.93 ppm; 3.36 A): 4 out of 12 assignments used, quality = 0.99: HA ALA 55 + H ALA 55 OK 89 89 - 100 - 3.0=100 HA THR 56 + H ALA 55 OK 56 98 - 57 - 6.4=15, 3.0/154=11, 2106/2.9=10, 110/3.0=7...(15) HA THR 56 + H ALA 355 OK 49 98 - 50 - 3.0/154=9, 2106/2.9=7, 3.2/812=6, 4.6/811=5...(18) HA ALA 55 + H ALA 355 OK 47 89 - 54 - 2.1/811=11, 2126=10, 106/2.9=8, 3.6/154=8...(19) HB THR 56 - H ALA 55 OK 26 63 - 42 - 7.3=10, 4.0/154=9, 2.1/812=8, ~2106=4...(11) HB THR 56 - H ALA 355 OK 22 63 - 35 - 2.1/812=7, 4.0/154=7, ~2114=4, ~2106=3...(12) HA GLU 53 - H ALA 55 OK 21 60 - 35 - 6.9=12, 3.0/810=5, 721/4.7=4, 5.5/808=4...(9) HA GLU 53 - H ALA 355 OK 18 60 - 30 - 3905=6, 3.0/810=5, ~2077=3, ~1709=2...(12) HA ALA 117 - H ALA 355 lone 3 81 - 4 - HA ALA 117 - H ALA 55 lone 3 81 - 3 - HA2 GLY 110 - H ALA 355 lone 2 87 - 2 - HA2 GLY 110 - H ALA 55 lone 2 87 - 2 - Peak 158 from n15no.peaks (4.44, 7.62, 108.98 ppm; 3.33 A): 2 out of 16 assignments used, quality = 0.95: HA2 GLY 57 + H GLY 57 OK 92 92 - 100 - 2.9=100 HA2 GLY 57 + H GLY 357 OK 34 92 - 38 - 2127=6, 950/3.0=5, 1.8/2128=5, ~950=3...(16) HA PRO 126 - H GLY 357 lone 6 100 - 6 - 2151/4.8=1 HA PRO 126 - H GLY 57 lone 6 100 - 6 - HA VAL 77 - H GLY 357 lone 4 95 - 4 - HA VAL 77 - H GLY 57 lone 4 95 - 4 - HA PHE 47 - H GLY 357 lone 2 98 - 2 - HA PHE 47 - H GLY 57 lone 2 98 - 2 - HA SER 79 - H GLY 357 lone 2 99 - 2 - HA SER 79 - H GLY 57 lone 2 99 - 1 - HB2 SER 79 - H GLY 357 lone 1 99 - 1 - HB2 SER 79 - H GLY 57 lone 1 99 - 1 - HA PRO 109 - H GLY 357 lone 1 73 - 1 - HA GLU 41 - H GLY 357 lone 1 63 - 1 - HA PRO 109 - H GLY 57 lone 1 73 - 1 - HA GLU 41 - H GLY 57 lone 1 63 - 1 - Peak 159 from n15no.peaks (8.44, 7.62, 108.98 ppm; 4.79 A): 4 out of 6 assignments used, quality = 0.96: H GLU 54 + H GLY 357 OK 59 100 - 59 - 3.0/2185=12, 5.7/826=8, 1775/4.2=7, 721/3.6=6...(18) H GLU 54 + H GLY 57 OK 58 100 - 58 - 3.0/2185=12, 5.7/826=11, 1775/4.2=7, 6.0/2124=7...(16) H GLU 53 + H GLY 357 OK 52 98 - 53 - 6.6/400=8, 6.0/2185=6, 1775/4.2=6, 4.5/823=6...(19) H GLU 53 + H GLY 57 OK 51 98 - 52 - 6.6/400=7, 6.0/2185=6, 1775/4.2=6, 4.5/823=5...(18) H ARG 44 - H GLY 357 lone 4 93 - 4 - H ARG 44 - H GLY 57 lone 3 93 - 3 - Peak 160 from n15no.peaks (4.47, 8.44, 123.96 ppm; 3.80 A): 0 out of 24 assignments used, low quality = 0.36: HA GLU 41 - H ARG 44 OK 21 79 - 27 - 3.6/579=8, 129/4.7=6, 130/4.6=4, 7.5/1655=3...(6) HA GLU 41 - H ARG 344 OK 18 79 - 23 - 3.6/579=5, 129/4.6=4, 130/4.6=3, 6.9/121=2...(8) HA GLU 41 - H GLU 354 lone 8 99 - 9 - 3.6/579=3 HA GLU 41 - H GLU 54 lone 8 99 - 8 - 3.6/579=2 HA ALA 95 - H GLU 54 lone 4 76 - 5 - 2.1/716=2 HA LEU 87 - H ARG 44 lone 4 60 - 6 - 130/4.6=1, 129/4.7=1 HA LEU 87 - H ARG 344 lone 4 60 - 6 - 130/4.6=1, 129/4.6=1 HA ALA 95 - H GLU 354 lone 3 76 - 4 - 2.1/716=2 HA PRO 109 - H ARG 44 lone 3 75 - 4 - 650/6.9=1 HA PRO 109 - H ARG 344 lone 3 75 - 4 - 650/6.7=1 HA ALA 95 - H ARG 344 lone 3 55 - 5 - 130/4.6=1 HA ALA 95 - H ARG 44 lone 3 55 - 5 - 130/4.6=1 HA PRO 109 - H GLU 354 lone 2 96 - 2 - HA PRO 109 - H GLU 54 lone 2 96 - 2 - HA SER 79 - H ARG 344 lone 1 43 - 3 - 6.8/2834=1 HA SER 79 - H ARG 44 lone 1 43 - 3 - 6.8/2834=1 HB2 SER 79 - H ARG 344 lone 1 43 - 2 - HB2 SER 79 - H ARG 44 lone 1 43 - 2 - HA SER 79 - H GLU 354 lone 1 60 - 2 - HA SER 79 - H GLU 54 lone 1 60 - 2 - HA LEU 87 - H GLU 354 lone 1 81 - 1 - HA LEU 87 - H GLU 54 lone 1 81 - 1 - HB2 SER 79 - H GLU 354 lone 1 60 - 1 - HB2 SER 79 - H GLU 54 lone 1 60 - 1 - Peak 161 from n15no.peaks (8.13, 8.49, 118.12 ppm; 4.76 A): 4 out of 10 assignments used, quality = 0.96: H LEU 62 + H GLN 359 OK 68 97 - 70 - 875/3.5=11, 175/4.6=9, 4.4/842=9, 4.6/162=9...(24) H LEU 62 + H GLN 59 OK 66 97 - 68 - 875/3.6=11, 4.6/162=10, 3.6/1672=9, 175/4.6=9...(19) H GLN 64 + H GLN 359 OK 38 100 - 38 - 7.5/842=4, 2214/3.4=4, 2215/2.9=3, 3.6/832=3...(18) H GLN 64 + H GLN 59 OK 36 100 - 36 - 7.5/842=4, 2214/3.3=4, 2215/2.9=3, 3.6/832=3...(15) H LEU 93 - H GLN 359 OK 25 100 - 25 - 4.5/164=3, 2214/3.4=3, 6.5/133=3, 2215/2.9=2...(9) H LEU 93 - H GLN 59 OK 25 100 - 25 - 4.5/164=3, 2214/3.3=3, 6.5/133=3, 2215/2.9=2...(8) H LEU 45 - H GLN 359 poor 9 83 - 11 - H LEU 45 - H GLN 59 poor 9 83 - 10 - HE1 HIS 51 - H GLN 359 lone 2 65 - 3 - HE1 HIS 51 - H GLN 59 lone 1 65 - 2 - Peak 162 from n15no.peaks (7.80, 8.49, 118.12 ppm; 4.23 A): 2 out of 8 assignments used, quality = 0.81: H ALA 61 + H GLN 59 OK 61 98 - 63 - 7.3=19, 172/4.6=11, 872/3.6=8, 2.9/1672=8...(18) H ALA 61 + H GLN 359 OK 52 98 - 53 - 172/4.6=9, 872/3.5=8, 2.9/1672=7, 2213/3.4=5...(21) H GLY 94 - H GLN 359 poor 9 76 - 12 - 4.6/161=2, 2213/3.4=1, 172/4.6=1, 7.7/164=1 H GLY 94 - H GLN 59 poor 9 76 - 12 - 4.6/161=2, 2213/3.3=1, 172/4.6=1, 7.7/164=1 H ARG 123 - H GLN 59 lone 8 99 - 8 - 172/4.6=2, 2243/7.8=1 H ARG 123 - H GLN 359 lone 8 99 - 8 - 172/4.6=2, 2243/8.0=1 H VAL 77 - H GLN 359 lone 6 89 - 7 - 3.0/170=1 H VAL 77 - H GLN 59 lone 6 89 - 6 - 3.0/170=1 Peak 163 from n15no.peaks (7.63, 8.49, 118.12 ppm; 4.61 A): 4 out of 14 assignments used, quality = 0.99: HE21 GLN 59 + H GLN 359 OK 75 98 - 76 - 3.5/835=11, 1.7/164=10, 165=9, 4.0/2211=7...(33) HE21 GLN 59 + H GLN 59 OK 74 98 - 76 - 6.9=30, 3.5/835=14, 4.0/837=10, 1.7/164=10...(19) H GLY 57 + H GLN 59 OK 58 97 - 60 - 7.5=23, 2.9/170=10, 398/4.6=6, 4.8/832=5...(18) H GLY 57 + H GLN 359 OK 56 97 - 59 - 2.9/170=9, 398/4.6=7, 6.0/169=6, 4.8/832=6...(27) HE21 GLN 101 - H GLN 359 OK 28 99 - 28 - 1195/4.8=7, 481=4, 3.4/4105=1, 1.7/482=1...(8) HE21 GLN 101 - H GLN 59 OK 28 99 - 28 - 1195/4.6=8, 481=4, 2218/4.6=2, 3.4/4105=1...(7) HE21 GLN 64 - H GLN 359 OK 16 71 - 22 - 3.5/835=2, 2242/8.0=2, 919/8.5=2, 916/7.0=2...(8) HE21 GLN 64 - H GLN 59 OK 14 71 - 20 - 3.5/835=2, 2242/7.8=2, 916/6.9=2, 2238/7.8=2...(6) H ALA 95 - H GLN 359 OK 12 95 - 13 - 4.6/164=2, 4.7/162=1, 6.8/3358=1 H ALA 95 - H GLN 59 OK 12 95 - 13 - 4.6/164=2, 4.7/162=1 H LEU 122 - H GLN 59 lone 8 87 - 9 - 8.8/841=1, 4.5/162=1 H LEU 122 - H GLN 359 lone 8 87 - 9 - 8.8/841=1, 4.5/162=1 H PHE 47 - H GLN 359 lone 7 76 - 9 - 6.3/2001=2, 6.2/1992=2, 3.0/170=1 H PHE 47 - H GLN 59 lone 7 76 - 9 - 6.3/2001=2, 6.2/1992=2, 3.0/170=1 Peak 164 from n15no.peaks (6.92, 8.49, 118.12 ppm; 4.71 A): 3 out of 10 assignments used, quality = 0.97: HE22 GLN 59 + H GLN 59 OK 77 97 - 79 - 6.9=32, 3.5/835=14, 4.0/837=10, 1.7/165=10...(20) HE22 GLN 59 + H GLN 359 OK 75 97 - 77 - 3.5/835=11, 167=8, 1.7/165=8, 4.0/2211=7...(33) QD PHE 92 + H GLN 359 OK 41 99 - 41 - 2.2/133=6, 2174/3.8=5, 2169/3.8=4, 2162/5.6=4...(13) QD PHE 92 - H GLN 59 OK 40 99 - 41 - 2.2/133=6, 2174/4.1=4, 2169/4.1=4, 2162/5.6=4...(13) H LEU 96 - H GLN 359 OK 20 97 - 21 - 2162/5.6=2, 1183/3.8=2, 4.8/3358=2, 3.8/3365=2...(8) H LEU 96 - H GLN 59 OK 20 97 - 20 - 2162/5.6=2, 4.8/3358=2, 1183/4.1=2, 4.8/3352=2...(7) HE22 GLN 107 - H GLN 59 poor 9 73 - 12 - 512/4.6=2, 503/2.9=1, 2217/4.6=1 HE22 GLN 107 - H GLN 359 poor 9 73 - 12 - 512/4.6=2, 503/2.9=1 H PHE 50 - H GLN 359 lone 5 60 - 9 - 6.5/1992=2, 7.0/2001=2, 6.5/77=2 H PHE 50 - H GLN 59 lone 5 60 - 8 - 6.5/1992=2, 7.0/2001=2, 6.5/77=2 Peak 165 from n15no.peaks (8.50, 7.62, 111.94 ppm; 4.28 A): 4 out of 12 assignments used, quality = 0.96: H GLN 59 + HE21 GLN 59 OK 70 100 - 70 - 6.9=24, 835/3.5=12, 837/4.0=9, 164/1.7=8...(19) H GLN 59 + HE21 GLN 359 OK 61 100 - 61 - 835/3.5=10, 164/1.7=8, 163=7, 2211/3.9=7...(23) H ALA 116 + HE21 GLN 59 OK 48 97 - 50 - 2.9/850=9, ~856=6, 965/1.7=6, ~1656=5...(17) H ALA 116 + HE21 GLN 359 OK 41 97 - 43 - 2.9/1658=8, ~856=5, 965/1.7=5, ~1656=5...(13) H GLN 101 - HE21 GLN 59 OK 19 100 - 19 - 1129/3.5=2, 167/1.7=2, 4.3/851=2, 2.9/3523=2...(6) H GLN 101 - HE21 GLN 359 OK 18 100 - 18 - 1129/3.5=2, 167/1.7=2, 4.3/851=2, 2.9/3523=2...(6) H LEU 89 - HE21 GLN 59 OK 17 95 - 18 - 1129/3.5=3, 167/1.7=2, ~3192=2, 2219/3.5=2...(6) H LEU 89 - HE21 GLN 359 OK 15 95 - 16 - 1129/3.5=3, 167/1.7=2, ~3192=1, 2219/3.5=1...(6) H LEU 68 - HE21 GLN 59 OK 11 87 - 12 - 167/1.7=1, 2223/3.5=1, 2219/3.5=1, 2211/4.0=1 H LEU 68 - HE21 GLN 359 OK 11 87 - 12 - 167/1.7=1, 2223/3.5=1, 2219/3.5=1, 2211/3.9=1 H GLY 127 - HE21 GLN 59 lone 4 100 - 4 - H GLY 127 - HE21 GLN 359 lone 4 100 - 4 - Peak 166 from n15no.peaks (7.62, 6.91, 111.94 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: HE21 GLN 59 + HE22 GLN 59 OK 100 100 - 100 - 1.7=100 HE21 GLN 59 - HE22 GLN 359 OK 21 100 - 21 - 168=6, 829/3.5=2, 3.5/828=2, ~168=2...(8) H GLY 57 - HE22 GLN 59 lone 7 100 - 7 - 399=1 H GLY 57 - HE22 GLN 359 lone 7 100 - 7 - 399=1 HE21 GLN 101 - HE22 GLN 59 lone 7 100 - 7 - 1195/3.5=2 HE21 GLN 101 - HE22 GLN 359 lone 6 100 - 6 - 1195/3.5=2 H ALA 95 - HE22 GLN 359 lone 4 99 - 4 - H ALA 95 - HE22 GLN 59 lone 3 99 - 3 - H LEU 122 - HE22 GLN 59 lone 1 71 - 1 - H LEU 122 - HE22 GLN 359 lone 1 71 - 1 - Peak 167 from n15no.peaks (8.50, 6.91, 111.94 ppm; 4.45 A): 4 out of 12 assignments used, quality = 0.98: H GLN 59 + HE22 GLN 59 OK 75 100 - 75 - 6.9=27, 835/3.5=13, 837/4.0=9, 165/1.7=9...(19) H GLN 59 + HE22 GLN 359 OK 65 100 - 66 - 835/3.5=10, 164=10, 165/1.7=8, 2211/3.9=7...(24) H ALA 116 + HE22 GLN 59 OK 58 97 - 60 - 2.9/856=9, 965=7, ~1658=6, ~850=6...(19) H ALA 116 + HE22 GLN 359 OK 52 97 - 54 - 2.9/856=9, 965=7, ~1658=6, ~850=6...(16) H LEU 89 - HE22 GLN 59 OK 21 95 - 22 - 1129/3.5=3, 3.0/3192=2, 165/1.7=2, 468=2...(8) H GLN 101 - HE22 GLN 59 OK 21 100 - 21 - 165/1.7=2, 1129/3.5=2, 468=2, 2.9/3521=2...(9) H GLN 101 - HE22 GLN 359 OK 21 100 - 21 - 165/1.7=2, 1129/3.5=2, 468=2, 2.9/3521=2...(8) H LEU 89 - HE22 GLN 359 OK 20 95 - 21 - 1129/3.5=3, 3.0/3192=2, 165/1.7=2, 468=2...(7) H LEU 68 - HE22 GLN 59 OK 15 87 - 17 - 4.0/855=2, 4.8/2509=2, 965=2, 165/1.7=1...(7) H LEU 68 - HE22 GLN 359 OK 15 87 - 17 - 4.8/2509=2, 4.0/855=2, 965=1, 165/1.7=1...(7) H GLY 127 - HE22 GLN 59 lone 5 100 - 5 - H GLY 127 - HE22 GLN 359 lone 4 100 - 4 - Peak 168 from n15no.peaks (6.93, 7.62, 111.94 ppm; 2.40 A): 2 out of 6 assignments used, quality = 0.87: HE22 GLN 59 + HE21 GLN 59 OK 85 85 - 100 - 1.7=100 HE22 GLN 59 + HE21 GLN 359 OK 17 85 - 20 - 166=6, 3.5/829=2, ~166=2, 828/3.5=2...(7) H LEU 96 - HE21 GLN 359 lone 7 100 - 7 - 452=1, 3.8/849=1 H LEU 96 - HE21 GLN 59 lone 7 100 - 7 - 452=1, 3.8/849=1 QD PHE 92 - HE21 GLN 59 lone 7 92 - 7 - QD PHE 92 - HE21 GLN 359 lone 7 92 - 7 - Peak 169 from n15no.peaks (4.61, 8.49, 118.12 ppm; 4.41 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 58 + H GLN 59 OK 100 100 - 100 - 3.6=100 HA PRO 58 + H GLN 359 OK 72 100 - 72 - 123/3.8=10, 119/3.8=10, 3.8/836=8, 3.6/832=7...(27) HA GLU 125 - H GLN 359 OK 15 83 - 19 - 123/3.8=3, 119/3.8=3, 2159/5.0=2, 2152/5.6=2...(9) HA GLU 125 - H GLN 59 OK 15 83 - 18 - 123/4.1=3, 119/4.1=2, 2159/5.0=2, 2152/5.6=2...(9) HA ARG 78 - H GLN 359 poor 8 76 - 11 - 872/7.8=1, 119/3.8=1 HA ARG 78 - H GLN 59 poor 8 76 - 10 - 872/7.3=2, 1605/7.6=1 Peak 170 from n15no.peaks (4.44, 8.49, 118.12 ppm; 4.54 A): 4 out of 16 assignments used, quality = 0.81: HA2 GLY 57 + H GLN 59 OK 54 92 - 58 - 6.5=34, 3.7/832=7, 5.6/836=7, 1.8/831=6...(10) HA2 GLY 57 + H GLN 359 OK 48 92 - 53 - 4.8/169=8, 3.7/832=7, 5.6/836=6, 1.8/831=5...(19) HA PRO 126 + H GLN 359 OK 11 100 - 11 - 4.8/169=2, 2151/5.6=2, 1059/3.8=1, 2148/5.6=1 HA PRO 126 + H GLN 59 OK 10 100 - 10 - 2151/5.6=2, 4.8/169=2, 1059/4.1=1, 2148/5.6=1 HA VAL 77 - H GLN 359 lone 8 95 - 9 - 3.0/162=1 HA PHE 47 - H GLN 359 lone 8 98 - 8 - 5.4/2001=2, 5.3/1992=2 HA VAL 77 - H GLN 59 lone 8 95 - 8 - 3.0/162=1 HA PHE 47 - H GLN 59 lone 8 98 - 8 - 5.4/2001=2, 5.3/1992=2 HA SER 79 - H GLN 359 lone 4 99 - 4 - HA SER 79 - H GLN 59 lone 4 99 - 4 - HB2 SER 79 - H GLN 359 lone 3 99 - 3 - HB2 SER 79 - H GLN 59 lone 3 99 - 3 - HA PRO 109 - H GLN 59 lone 2 73 - 3 - HA PRO 109 - H GLN 359 lone 2 73 - 3 - HA GLU 41 - H GLN 359 lone 2 63 - 3 - HA GLU 41 - H GLN 59 lone 2 63 - 3 - Peak 171 from n15no.peaks (8.11, 8.58, 122.04 ppm; 4.38 A): 6 out of 10 assignments used, quality = 0.94: H LEU 62 + H GLU 360 OK 63 95 - 67 - 175=16, 4.6/172=10, 177/4.4=9, 3.6/1671=8...(23) H LEU 62 + H GLU 60 OK 61 95 - 65 - 7.6=19, 4.6/172=11, 3.6/1671=10, 2244/4.8=6...(17) H GLN 64 + H GLU 360 OK 24 78 - 31 - 3.6/863=5, 7.8/175=3, 173/4.4=3, 2247/3.0=2...(13) H GLN 64 + H GLU 60 OK 23 78 - 29 - 3.6/863=5, 7.8/175=3, 2247/3.0=2, 173/4.6=2...(12) H LEU 93 + H GLU 360 OK 14 65 - 21 - 4.7/3295=3, 173/4.4=2, 4.7/3301=2, 2214/4.0=2...(8) H LEU 93 + H GLU 60 OK 13 65 - 20 - 4.7/3295=2, 173/4.6=2, 4.7/3301=2, 2214/4.0=2...(8) H LEU 45 - H GLU 360 lone 9 100 - 8 - 684/5.0=1 H LEU 45 - H GLU 60 lone 8 100 - 8 - 684/5.6=1 H ALA 102 - H GLU 360 poor 8 71 - 11 - 2.9/864=3, 2.9/1594=2 H ALA 102 - H GLU 60 poor 8 71 - 11 - 2.9/864=3, 2.9/1594=2 Peak 172 from n15no.peaks (7.80, 8.58, 122.04 ppm; 3.18 A): 2 out of 8 assignments used, quality = 0.77: H ALA 61 + H GLU 60 OK 56 99 - 57 - 4.6=32, 4.2/2251=6, 2.9/1671=6, 162/4.6=4...(11) H ALA 61 + H GLU 360 OK 48 99 - 49 - 174=14, 2.9/1671=5, 4.6/175=4, 4.2/2251=4...(21) H ARG 123 - H GLU 360 lone 9 99 - 9 - 2243/4.8=2, 2252/4.1=1, 2240/4.8=1, 4.6/863=1 H ARG 123 - H GLU 60 lone 9 99 - 9 - 2243/4.8=1, 2252/4.0=1, 2240/4.8=1, 4.6/863=1 H GLY 94 - H GLU 360 lone 6 78 - 8 - 5.0/3295=1 H GLY 94 - H GLU 60 lone 6 78 - 8 - 5.0/3295=1 H VAL 77 - H GLU 360 lone 4 90 - 4 - H VAL 77 - H GLU 60 lone 3 90 - 4 - Peak 173 from n15no.peaks (8.12, 7.79, 121.29 ppm; 3.27 A): 6 out of 8 assignments used, quality = 0.94: H LEU 62 + H ALA 61 OK 61 100 - 61 - 4.6=36, 882/2.9=9, 4.6/178=6, 175/4.6=4...(17) H LEU 62 + H ALA 361 OK 54 100 - 54 - 177=16, 882/2.9=6, 3.6/892=6, 4.6/178=5...(21) H GLN 64 + H ALA 61 OK 26 100 - 27 - 4.6/178=6, 1670/2.9=3, 911/8.4=3, 2255/3.0=2...(7) H GLN 64 + H ALA 361 OK 26 100 - 26 - 4.6/178=5, 1670/2.9=3, 2255/3.0=2, 2247/3.6=1...(8) H LEU 93 + H ALA 361 OK 21 98 - 22 - 438=4, 1670/2.9=2, 1173/6.9=1, 2255/3.0=1...(8) H LEU 93 + H ALA 61 OK 20 98 - 21 - 438=4, 1670/2.9=2, 2255/3.0=1, 6.5/869=1...(6) H LEU 45 - H ALA 361 lone 7 93 - 8 - 1670/2.9=1 H LEU 45 - H ALA 61 lone 7 93 - 7 - 1670/2.9=1 Peak 174 from n15no.peaks (8.58, 7.79, 121.29 ppm; 3.31 A): 4 out of 8 assignments used, quality = 0.85: H GLU 60 + H ALA 61 OK 62 100 - 62 - 4.6=36, 2251/4.2=7, 1671/2.9=7, 4.6/162=5...(12) H GLU 60 + H ALA 361 OK 53 100 - 53 - 172=17, 1671/2.9=5, 175/4.6=4, 4.6/162=4...(21) H GLN 105 + H ALA 361 OK 11 100 - 11 - 1671/2.9=1, 2251/4.2=1 H GLN 105 + H ALA 61 OK 10 100 - 10 - 1671/2.9=1, 2251/4.2=1 H CYS 69 - H ALA 361 lone 9 98 - 9 - 1671/2.9=1 H CYS 69 - H ALA 61 lone 9 98 - 9 - 1671/2.9=1 H GLY 39 - H ALA 361 lone 7 100 - 6 - 638/3.6=1 H GLY 39 - H ALA 61 lone 6 100 - 6 - 638/3.6=1 Peak 175 from n15no.peaks (8.59, 8.12, 116.72 ppm; 4.12 A): 6 out of 8 assignments used, quality = 0.90: H GLU 60 + H LEU 362 OK 61 98 - 62 - 171=10, 172/4.6=8, 4.6/177=8, 1671/3.6=7...(23) H GLU 60 + H LEU 62 OK 60 98 - 62 - 7.6=16, 172/4.6=10, 1671/3.6=9, 3.0/2247=5...(17) H GLN 105 + H LEU 362 OK 12 97 - 13 - 1671/3.6=2, 174/4.6=2, 2256/3.6=1 H GLN 105 + H LEU 62 OK 12 97 - 12 - 1671/3.6=2, 174/4.6=1, 2256/3.6=1 H CYS 69 + H LEU 362 OK 11 100 - 11 - 1671/3.6=2, 174/4.6=1, 5.2/2513=1, 2256/3.6=1 H CYS 69 + H LEU 62 OK 10 100 - 10 - 1671/3.6=2, 5.2/2513=1, 174/4.6=1, 2256/3.6=1 H GLY 39 - H LEU 362 lone 7 98 - 7 - 1671/3.6=1 H GLY 39 - H LEU 62 lone 6 98 - 6 - 1671/3.6=1 Peak 176 from n15no.peaks (7.73, 8.12, 116.72 ppm; 3.16 A): 4 out of 10 assignments used, quality = 0.86: H ALA 63 + H LEU 62 OK 59 100 - 59 - 4.6=32, 901/3.8=6, 178/4.6=6, 905/4.4=5...(11) H ALA 63 + H LEU 362 OK 54 100 - 55 - 179=10, 178/4.6=5, 4.8/889=5, 901/4.0=4...(21) H GLU 90 + H LEU 362 OK 13 90 - 14 - 2296/4.0=1, 2292/2.9=1, 2311/4.7=1, 1878/4.0=1 H GLU 90 + H LEU 62 OK 12 90 - 14 - 2296/3.8=1, 2292/3.0=1, 2311/4.4=1, 1878/3.8=1 H THR 56 - H LEU 362 poor 9 92 - 10 - 4.0/874=3, 3.6/874=2, 4.0/1774=2, 3.0/874=2 H THR 56 - H LEU 62 poor 9 92 - 10 - 4.0/874=3, 3.6/874=2, 4.0/1774=2, 3.0/874=2 H ALA 117 - H LEU 362 poor 9 60 - 15 - 3.7/1661=3, 1299/4.7=2, 2296/4.0=1, 2311/4.7=1...(6) H ALA 117 - H LEU 62 poor 9 60 - 15 - 3.7/1661=3, 1299/4.4=2, 2311/4.4=1, 2296/3.8=1...(6) H HIS 51 - H LEU 362 lone 5 99 - 5 - H HIS 51 - H LEU 62 lone 5 99 - 5 - Peak 177 from n15no.peaks (7.79, 8.12, 116.72 ppm; 3.09 A): 4 out of 8 assignments used, quality = 0.84: H ALA 61 + H LEU 62 OK 56 100 - 56 - 4.6=30, 2.9/882=9, 178/4.6=5, 4.6/175=4...(14) H ALA 61 + H LEU 362 OK 47 100 - 47 - 173=10, 2.9/882=6, 892/3.6=5, 178/4.5=5...(19) H GLY 94 + H LEU 362 OK 17 92 - 18 - 422=2, 3.6/1867=1, 3.0/878=1, 5.0/886=1 H GLY 94 + H LEU 62 OK 16 92 - 17 - 422=2, 3.6/1867=1, 3.0/878=1, 5.0/886=1 H VAL 77 - H LEU 362 lone 4 98 - 4 - H VAL 77 - H LEU 62 lone 4 98 - 4 - H ARG 123 - H LEU 362 lone 3 93 - 4 - H ARG 123 - H LEU 62 lone 3 93 - 3 - Peak 178 from n15no.peaks (7.80, 7.73, 121.10 ppm; 3.31 A): 2 out of 8 assignments used, quality = 0.53: H ALA 61 + H ALA 63 OK 33 99 - 33 - 7.7=8, 177/4.6=6, 8.4/900=4, 3.6/389=4...(11) H ALA 61 + H ALA 363 OK 30 99 - 31 - 177/4.5=5, 4.6/176=5, 3.6/389=4, 894/4.6=2...(13) H GLY 94 - H ALA 363 lone 5 78 - 7 - 177/4.5=2 H GLY 94 - H ALA 63 lone 5 78 - 6 - 177/4.6=2 H VAL 77 - H ALA 363 lone 2 90 - 2 - H VAL 77 - H ALA 63 lone 2 90 - 2 - H ARG 123 - H ALA 363 lone 1 99 - 1 - H ARG 123 - H ALA 63 lone 1 99 - 1 - Peak 179 from n15no.peaks (8.12, 7.73, 121.10 ppm; 2.83 A): 7 out of 8 assignments used, quality = 0.94: H GLN 64 + H ALA 63 OK 48 99 - 49 - 4.6=23, 3.6/900=11, 393/2.9=4, 2.9/390=3...(14) H LEU 62 + H ALA 63 OK 47 100 - 47 - 4.6=23, 3.8/901=5, 4.6/178=4, 4.4/905=4...(11) H LEU 62 + H ALA 363 OK 47 100 - 47 - 176=11, 4.6/178=4, 3.8/901=4, 4.4/905=3...(19) H GLN 64 + H ALA 363 OK 42 99 - 42 - 180=9, 911/2.9=6, 3.6/900=5, 3.6/2318=4...(14) H LEU 93 + H ALA 363 OK 11 97 - 12 - 1173/5.0=2, 1697/2.9=1 H LEU 93 + H ALA 63 OK 10 97 - 11 - 1173/4.8=2, 1697/2.9=1 H LEU 45 + H ALA 363 OK 10 96 - 10 - H LEU 45 - H ALA 63 lone 9 96 - 10 - Peak 180 from n15no.peaks (7.74, 8.13, 118.48 ppm; 3.19 A): 4 out of 10 assignments used, quality = 0.85: H ALA 63 + H GLN 64 OK 61 99 - 62 - 4.6=32, 900/3.6=14, 2.9/393=5, 390/2.9=4...(18) H ALA 63 + H GLN 364 OK 49 99 - 50 - 179=9, 2.9/911=8, 900/3.6=6, 2318/3.6=5...(25) H GLU 90 + H GLN 364 OK 15 97 - 15 - 202/4.6=1, 1144/3.7=1, 3.3/908=1 H GLU 90 + H GLN 64 OK 14 97 - 15 - 202/4.6=1, 1144/4.0=1, 3.3/908=1 H ALA 117 - H GLN 364 poor 10 73 - 13 - 2.9/392=2, 577/3.6=1, 1299/7.4=1, 3.7/1661=1...(6) H THR 56 - H GLN 364 poor 9 83 - 11 - 3.0/392=3, 4.0/392=2, 3.6/392=2, 4.0/1774=2 H ALA 117 - H GLN 64 poor 9 73 - 13 - 2.9/392=2, 577/3.6=1, 3.7/1661=1, 1299/7.5=1...(6) H THR 56 - H GLN 64 poor 9 83 - 11 - 3.0/392=3, 4.0/392=2, 3.6/392=2, 4.0/1774=2 H HIS 51 - H GLN 364 lone 7 97 - 8 - 4.4/80=1, 796/2.9=1 H HIS 51 - H GLN 64 lone 7 97 - 7 - 4.4/80=1, 796/2.9=1 Peak 181 from n15no.peaks (8.65, 8.13, 118.48 ppm; 3.29 A): 6 out of 6 assignments used, quality = 0.90: H LEU 65 + H GLN 64 OK 52 83 - 63 - 4.6=37, 4.6/909=6, 934/3.6=5, 2348/4.0=4...(18) H LEU 65 + H GLN 364 OK 49 83 - 59 - 201=9, 2344/3.7=5, 4.6/909=5, 2346/2.9=5...(33) H ARG 66 + H GLN 64 OK 23 65 - 35 - 7.8=8, 2319/3.6=7, 4.5/201=4, 213/2.9=3...(15) H ARG 66 + H GLN 364 OK 23 65 - 34 - 2319/3.6=7, 4.5/201=3, 208=3, 213/2.9=2...(18) HE ARG 44 + H GLN 364 OK 18 90 - 20 - 654/3.6=2, 2344/3.7=2, 2346/2.9=2, 2348/3.7=1...(6) HE ARG 44 + H GLN 64 OK 17 90 - 19 - 654/3.6=2, 2344/4.0=2, 2346/2.9=2, 2352/4.9=1...(6) Peak 182 from n15no.peaks (6.87, 7.65, 110.83 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 64 + HE21 GLN 64 OK 100 100 - 100 - 1.7=100 HE22 GLN 64 - HE21 GLN 364 OK 28 100 - 28 - 183=10, 3.5/3627=3, 3.5/2337=3, 2353/3.5=3...(6) HZ PHE 92 - HE21 GLN 364 lone 1 76 - 1 - HZ PHE 92 - HE21 GLN 64 lone 1 76 - 1 - H PHE 50 - HE21 GLN 364 lone 1 68 - 1 - H PHE 50 - HE21 GLN 64 lone 1 68 - 1 - Peak 183 from n15no.peaks (7.66, 6.87, 110.81 ppm; 2.40 A): 1 out of 6 assignments used, quality = 0.99: HE21 GLN 64 + HE22 GLN 64 OK 99 99 - 100 - 1.7=100 HE21 GLN 64 - HE22 GLN 364 OK 28 99 - 28 - 182=10, 3627/3.5=3, 2337/3.5=3, 3.5/2353=3...(6) H LEU 122 - HE22 GLN 364 lone 4 95 - 4 - H LEU 122 - HE22 GLN 64 lone 3 95 - 4 - H PHE 47 - HE22 GLN 364 lone 1 99 - 1 - H PHE 47 - HE22 GLN 64 lone 1 99 - 1 - Peak 184 from n15no.peaks (4.28, 6.87, 110.81 ppm; 4.34 A): 6 out of 12 assignments used, quality = 0.95: HB THR 56 + HE22 GLN 364 OK 54 97 - 55 - 2.1/1770=16, ~1772=14, 2118/1.7=10, ~919=9...(12) HB THR 56 + HE22 GLN 64 OK 53 97 - 55 - 2.1/1770=15, ~1772=14, 2118/1.7=9, ~919=9...(12) HA ALA 55 + HE22 GLN 364 OK 31 100 - 31 - 2.1/927=8, 5.8/1770=7, ~918=6, 185/1.7=4...(9) HA ALA 55 + HE22 GLN 64 OK 31 100 - 31 - 2.1/927=8, 5.8/1770=7, ~918=6, 185/1.7=4...(9) HA THR 56 + HE22 GLN 364 OK 29 65 - 45 - 3.2/1770=13, ~1772=11, ~919=7, 4.6/927=5...(10) HA THR 56 + HE22 GLN 64 OK 29 65 - 44 - 3.2/1770=13, ~1772=11, ~919=7, 4.6/927=5...(10) HA LEU 122 - HE22 GLN 364 OK 11 57 - 19 - 185/1.7=3, 2349/3.5=2, 2329/3.5=2, 3.0/926=2...(9) HA LEU 122 - HE22 GLN 64 OK 10 57 - 18 - 185/1.7=3, 2349/3.5=2, 2329/3.5=2, 3.0/926=2...(9) HB2 SER 111 - HE22 GLN 364 lone 4 60 - 6 - HB2 SER 111 - HE22 GLN 64 lone 3 60 - 5 - HA2 GLY 110 - HE22 GLN 364 lone 3 100 - 3 - HA2 GLY 110 - HE22 GLN 64 lone 3 100 - 3 - Peak 185 from n15no.peaks (4.29, 7.65, 110.83 ppm; 4.38 A): 4 out of 14 assignments used, quality = 0.94: HB THR 56 + HE21 GLN 364 OK 63 100 - 63 - 2.1/1772=16, 2118=12, ~1770=11, ~928=9...(17) HB THR 56 + HE21 GLN 64 OK 62 100 - 62 - 2.1/1772=15, ~1770=11, 2118=11, ~928=9...(18) HA ALA 55 + HE21 GLN 364 OK 36 98 - 37 - 2.1/918=8, 5.8/1772=7, ~927=6, 184/1.7=5...(11) HA ALA 55 + HE21 GLN 64 OK 35 98 - 36 - 2.1/918=8, 5.8/1772=6, ~927=6, 184/1.7=4...(11) HA LEU 122 - HE21 GLN 364 OK 22 78 - 28 - 3984=3, 2349/3.5=3, 3.0/917=3, 2329/3.5=3...(13) HA LEU 122 - HE21 GLN 64 OK 22 78 - 27 - 3984=3, 2349/3.5=3, 3.0/917=3, 2329/3.5=2...(13) HA ALA 61 - HE21 GLN 364 OK 21 63 - 33 - 6.8/2242=4, 3.6/188=4, 6.8/2238=4, 2349/3.5=4...(12) HA ALA 61 - HE21 GLN 64 OK 20 63 - 32 - 6.8/2242=4, 6.8/2238=4, 3.6/188=3, 2349/3.5=3...(12) HB2 SER 111 - HE21 GLN 364 lone 6 81 - 7 - 2349/3.5=1, 2330/4.6=1 HB2 SER 111 - HE21 GLN 64 lone 5 81 - 6 - 2349/3.5=1 HA2 GLY 110 - HE21 GLN 364 lone 3 99 - 3 - HA ARG 108 - HE21 GLN 364 lone 3 65 - 5 - HA2 GLY 110 - HE21 GLN 64 lone 3 99 - 3 - HA ARG 108 - HE21 GLN 64 lone 3 65 - 4 - Peak 186 from n15no.peaks (6.93, 8.12, 116.72 ppm; 4.57 A): 4 out of 6 assignments used, quality = 0.93: QD PHE 92 + H LEU 362 OK 57 96 - 60 - 2.2/187=15, 147/4.7=7, 106=7, 145/5.3=5...(19) QD PHE 92 + H LEU 62 OK 56 96 - 59 - 2.2/187=15, 147/4.4=8, 106=6, 145/5.0=5...(18) HE22 GLN 59 + H LEU 362 OK 40 90 - 44 - 857/4.7=8, 4.0/2214=6, 3.5/880=5, 6.8/175=5...(14) HE22 GLN 59 + H LEU 62 OK 40 90 - 44 - 857/4.4=8, 4.0/2214=6, 3.5/880=5, 6.8/175=5...(12) H LEU 96 - H LEU 362 OK 25 100 - 25 - 3.0/3369=3, 4.8/3357=2, 3.8/886=2, 1185/3.6=2...(10) H LEU 96 - H LEU 62 OK 25 100 - 25 - 3.0/3369=3, 4.8/3357=2, 3.8/886=2, 1185/3.6=2...(9) Peak 187 from n15no.peaks (7.06, 8.12, 116.72 ppm; 4.66 A): 4 out of 4 assignments used, quality = 0.85: QE PHE 92 + H LEU 362 OK 57 99 - 58 - 132=9, 2.2/186=9, 1666/3.6=8, 166/4.7=7...(18) QE PHE 92 + H LEU 62 OK 56 99 - 57 - 132=9, 2.2/186=9, 1666/3.6=8, 166/4.4=8...(16) HD2 HIS 51 + H LEU 362 OK 11 83 - 13 - 1666/3.6=2, 320/4.5=2, 2309/4.7=1, 2302/4.7=1 HD2 HIS 51 + H LEU 62 OK 10 83 - 13 - 1666/3.6=2, 320/4.6=2, 2309/4.4=1, 2302/4.4=1 Peak 188 from n15no.peaks (8.13, 7.65, 110.83 ppm; 4.57 A): 4 out of 10 assignments used, quality = 0.97: H GLN 64 + HE21 GLN 64 OK 72 100 - 73 - 6.8=31, 907/3.5=12, 909/4.6=11, 908/3.5=11...(13) H GLN 64 + HE21 GLN 364 OK 68 100 - 68 - 907/3.5=12, 908/3.5=11, 909/4.6=9, 4.9/3627=9...(16) H LEU 62 + HE21 GLN 364 OK 39 97 - 41 - 879/3.5=6, 388/1.7=5, 2351/3.5=5, 5.8/917=4...(15) H LEU 62 + HE21 GLN 64 OK 36 97 - 37 - 879/3.5=5, 388/1.7=4, 2351/3.5=4, 5.8/917=4...(13) H LEU 93 - HE21 GLN 364 OK 20 100 - 20 - 1175/4.6=3, 2351/3.5=3, 2339/3.5=2, 388/1.7=2...(8) H LEU 93 - HE21 GLN 64 OK 18 100 - 18 - 1175/4.6=3, 2351/3.5=2, 2339/3.5=2, 388/1.7=2...(8) H LEU 45 - HE21 GLN 364 OK 11 83 - 13 - 3.6/1846=3, 683/3.5=2, 388/1.7=2, 2351/3.5=1 H LEU 45 - HE21 GLN 64 OK 10 83 - 12 - 3.6/1846=3, 683/3.5=2, 388/1.7=1, 2351/3.5=1 HE1 HIS 51 - HE21 GLN 364 lone 2 65 - 3 - HE1 HIS 51 - HE21 GLN 64 lone 2 65 - 3 - Peak 189 from n15no.peaks (7.87, 6.72, 111.66 ppm; 2.40 A): 1 out of 10 assignments used, quality = 0.99: HE21 GLN 71 + HE22 GLN 71 OK 99 99 - 100 - 1.7=100 HE21 GLN 71 - HE22 GLN 371 OK 38 99 - 39 - 191=13, ~191=4, 3.5/2621=3, 2623/3.5=3...(16) H ALA 43 - HE22 GLN 371 lone 2 96 - 2 - H ALA 43 - HE22 GLN 71 lone 2 96 - 2 - H GLU 85 - HE22 GLN 71 lone 2 100 - 2 - H GLU 85 - HE22 GLN 371 lone 2 100 - 2 - H GLN 82 - HE22 GLN 71 lone 1 81 - 2 - H GLN 82 - HE22 GLN 371 lone 1 81 - 2 - H ALA 42 - HE22 GLN 371 lone 0 100 - 0 - H ALA 42 - HE22 GLN 71 lone 0 100 - 0 - Peak 190 from n15no.peaks (4.01, 6.72, 111.66 ppm; 4.90 A): 0 out of 12 assignments used, low quality = 0.40: HD2 PRO 75 - HE22 GLN 71 OK 14 92 - 16 - 192/1.7=7, 2687/8.7=2, 7.5/281=2 HA ILE 100 - HE22 GLN 371 OK 11 100 - 11 - 192/1.7=6, ~2622=1, ~2626=1 HD2 PRO 75 - HE22 GLN 371 OK 11 92 - 13 - 192/1.7=5, 7.5/281=2, 219/6.8=1 HA ILE 100 - HE22 GLN 71 OK 11 100 - 11 - 192/1.7=5, ~2622=1 HA GLU 90 - HE22 GLN 371 lone 6 76 - 8 - 192/1.7=3 HA GLU 90 - HE22 GLN 71 lone 6 76 - 8 - 192/1.7=3 HA PHE 92 - HE22 GLN 371 lone 3 78 - 4 - 192/1.7=2 HA PHE 92 - HE22 GLN 71 lone 3 78 - 4 - 192/1.7=1 HB3 SER 79 - HE22 GLN 371 lone 3 87 - 4 - 192/1.7=2 HB3 SER 79 - HE22 GLN 71 lone 3 87 - 3 - 192/1.7=2 HB3 SER 111 - HE22 GLN 371 lone 1 81 - 2 - HB3 SER 111 - HE22 GLN 71 lone 1 81 - 2 - Peak 191 from n15no.peaks (6.72, 7.86, 111.66 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 71 + HE21 GLN 71 OK 100 100 - 100 - 1.7=100 HE22 GLN 71 - HE21 GLN 371 OK 38 100 - 38 - 189=13, ~189=4, 2621/3.5=3, 3.5/2623=3...(16) HE22 GLN 101 - HE21 GLN 371 lone 1 97 - 1 - HE22 GLN 101 - HE21 GLN 71 lone 1 97 - 1 - HE22 GLN 105 - HE21 GLN 371 lone 0 60 - 0 - HE22 GLN 105 - HE21 GLN 71 lone 0 60 - 0 - Peak 192 from n15no.peaks (4.02, 7.86, 111.66 ppm; 4.64 A): 0 out of 14 assignments used, low quality = 0.30: HD2 PRO 75 - HE21 GLN 71 OK 13 87 - 15 - 190/1.7=7, 2687/8.7=2, 7.5/282=2 HA ILE 100 - HE21 GLN 371 OK 10 99 - 11 - 190/1.7=6, ~2622=1 HD2 PRO 75 - HE21 GLN 371 OK 10 87 - 12 - 190/1.7=5, 7.5/282=1 HA ILE 100 - HE21 GLN 71 lone 10 99 - 10 - 190/1.7=5 HA GLU 90 - HE21 GLN 371 lone 6 83 - 7 - 190/1.7=3 HA GLU 90 - HE21 GLN 71 lone 6 83 - 7 - 190/1.7=3 HA ALA 43 - HE21 GLN 371 lone 4 57 - 7 - 2.1/1654=2, ~696=1 HB3 SER 79 - HE21 GLN 371 lone 4 81 - 5 - 190/1.7=2, 4.0/322=1 HA ALA 43 - HE21 GLN 71 lone 4 57 - 7 - 2.1/1654=2, ~696=1 HB3 SER 79 - HE21 GLN 71 lone 4 81 - 5 - 190/1.7=1, 4.0/322=1 HA PHE 92 - HE21 GLN 371 lone 3 71 - 4 - 190/1.7=2 HA PHE 92 - HE21 GLN 71 lone 3 71 - 4 - 190/1.7=2 HB3 SER 111 - HE21 GLN 371 lone 1 73 - 2 - HB3 SER 111 - HE21 GLN 71 lone 1 73 - 2 - Peak 193 from n15no.peaks (7.35, 8.31, 118.84 ppm; 3.42 A): 9 out of 10 assignments used, quality = 0.92: H TRP 72 + H GLN 71 OK 58 100 - 59 - 4.6=40, 4.0/275=7, 5.5/2624=5, 5.5/272=4...(12) H TRP 72 + H GLN 371 OK 54 100 - 54 - 225=15, 3.6/2630=7, 4.0/2629=6, 5.5/2624=5...(22) H ARG 103 + H GLN 371 OK 14 99 - 14 - 225=4, 3.0/220=2, 4.0/276=1 H ARG 103 + H GLN 71 OK 14 99 - 13 - 225=4, 3.0/220=2 HZ2 TRP 72 + H GLN 71 OK 12 93 - 13 - 8.8/225=2, 2631/3.0=1, 2632/3.3=1, 119/8.8=1 HZ2 TRP 72 + H GLN 371 OK 11 93 - 12 - 8.8/225=1, 2631/3.0=1, 2632/3.3=1, 2645/6.4=1 QE PHE 47 + H GLN 371 OK 11 87 - 12 - 98/4.6=2, 91/7.6=1, 2631/3.0=1, 311/7.7=1 H ILE 100 + H GLN 371 OK 10 97 - 11 - 225=3 QE PHE 47 + H GLN 71 OK 10 87 - 12 - 98/4.6=2, 311/7.6=1, 2631/3.0=1, 91/8.0=1 H ILE 100 - H GLN 71 poor 10 97 - 10 - 225=3 Peak 194 from n15no.peaks (8.60, 7.96, 118.73 ppm; 3.63 A): 4 out of 10 assignments used, quality = 0.84: H CYS 69 + H ARG 70 OK 62 96 - 65 - 4.7=47, 984/4.3=9, 986/4.3=9, 6.2/989=3...(11) H CYS 69 + H ARG 370 OK 48 96 - 50 - 198=11, 218/3.6=8, 984/4.4=6, 986/4.4=6...(20) H GLN 105 + H ARG 370 OK 12 76 - 15 - 494=3, 3.6/3574=1, 3.6/3582=1, 2540/3.6=1...(6) H GLN 105 + H ARG 70 OK 11 76 - 15 - 494=2, 3.6/3574=1, 3.6/3582=1, 2540/3.6=1 H GLU 60 - H ARG 370 lone 6 78 - 8 - H GLU 60 - H ARG 70 lone 6 78 - 8 - H GLY 39 - H ARG 370 lone 6 78 - 8 - 2.9/196=1 H GLY 39 - H ARG 70 lone 6 78 - 7 - 2.9/196=1 H LEU 65 - H ARG 370 lone 4 63 - 6 - 4.9/990=1 H LEU 65 - H ARG 70 lone 4 63 - 6 - 4.9/990=1 Peak 195 from n15no.peaks (7.38, 7.96, 118.73 ppm; 4.29 A): 10 out of 12 assignments used, quality = 0.94: QE PHE 47 + H ARG 370 OK 41 95 - 43 - 2.2/97=8, 311/4.4=6, 91/4.6=6, 98=6...(13) QE PHE 47 + H ARG 70 OK 40 95 - 42 - 2.2/97=8, 311/4.3=6, 91/4.7=6, 98=6...(10) H GLU 67 + H ARG 370 OK 33 99 - 33 - 3.0/196=5, 949/3.6=4, 199/4.6=4, 2549/4.4=3...(12) H GLU 67 + H ARG 70 OK 31 99 - 31 - 3.0/196=4, 949/3.6=4, 199/4.7=4, 217/7.5=3...(11) HZ2 TRP 72 + H ARG 370 OK 21 89 - 23 - 5.0/136=4, 186/4.4=3, 188/4.4=3, 2538/3.6=3...(7) HZ2 TRP 72 + H ARG 70 OK 20 89 - 23 - 5.0/136=5, 186/4.3=3, 188/4.3=3, 2538/3.6=3 HH2 TRP 72 + H ARG 70 OK 15 90 - 16 - 4.3/136=6, 200/4.3=3, 2549/4.3=2, 199/4.7=1 HH2 TRP 72 + H ARG 370 OK 15 90 - 16 - 4.3/136=5, 200/4.4=3, 2549/4.4=2, 199/4.6=1 H ARG 103 + H ARG 370 OK 13 71 - 18 - 3.0/196=2, 4.0/3569=2 H ARG 103 + H ARG 70 OK 12 71 - 17 - 3.0/196=2, 4.0/3569=2 H ILE 100 - H ARG 370 poor 9 83 - 11 - H ILE 100 - H ARG 70 poor 9 83 - 11 - Peak 196 from n15no.peaks (4.20, 7.96, 118.73 ppm; 4.14 A): 8 out of 16 assignments used, quality = 0.77: HA GLU 67 + H ARG 370 OK 26 97 - 26 - 2481/4.6=5, 3.0/195=4, 6.5/194=4, 2596/5.0=2...(11) HA GLU 67 + H ARG 70 OK 23 97 - 24 - 2481/4.6=5, 6.5/194=5, 3.0/195=3, 2596/4.9=2...(8) HA LEU 118 + H ARG 370 OK 18 97 - 18 - 1857=3, 3.8/3922=3, 3.8/3917=2, 3.0/3907=2...(7) HA LEU 118 + H ARG 70 OK 17 97 - 18 - 1857=3, 3.8/3922=2, 3.8/3917=2, 3.0/3907=2...(7) HA ARG 103 + H ARG 370 OK 13 83 - 15 - 3537=2, 3.0/3569=2, 220/4.6=2, 3.0/195=1...(8) HA ARG 103 + H ARG 70 OK 12 83 - 15 - 3537=2, 3.0/3569=2, 220/4.6=2, 3.0/195=1 HA LEU 86 + H ARG 370 OK 11 96 - 12 - 7.9/992=2, 220/4.6=1, 8.3/990=1 HA LEU 86 + H ARG 70 OK 11 96 - 11 - 7.9/992=2, 220/4.6=1, 8.3/990=1 HA GLU 76 - H ARG 370 lone 9 98 - 9 - 2596/5.0=1, 220/4.6=1, 2591/6.3=1 HA GLU 76 - H ARG 70 lone 8 98 - 9 - 2596/4.9=1, 220/4.6=1, 2591/6.4=1 HA2 GLY 39 - H ARG 370 lone 8 98 - 8 - 2.9/194=1, 1512/4.6=1 HA2 GLY 39 - H ARG 70 lone 8 98 - 8 - 2.9/194=1, 1512/4.7=1 HA GLU 60 - H ARG 370 lone 7 81 - 9 - 2481/4.6=1, 3.0/194=1 HA GLU 60 - H ARG 70 lone 7 81 - 8 - 2481/4.6=1, 3.0/194=1 HA3 GLY 57 - H ARG 370 lone 2 99 - 2 - HA3 GLY 57 - H ARG 70 lone 2 99 - 2 - Peak 197 from n15no.peaks (3.62, 7.96, 118.73 ppm; 3.67 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 70 + H ARG 70 OK 99 99 - 100 - 2.9=100 HA ARG 70 + H ARG 370 OK 62 99 - 63 - 2609=13, 215/3.2=8, 2.5/989=7, 3.8/2607=6...(21) HD3 PRO 109 - H ARG 370 OK 18 76 - 24 - 215/3.2=3, 3.0/3704=2, 2.3/3698=2, 3.0/3703=2...(12) HD3 PRO 109 - H ARG 70 OK 18 76 - 23 - 215/3.3=3, 3.0/3704=2, 2.3/3698=2, 3.0/3703=2...(12) Peak 198 from n15no.peaks (7.97, 8.59, 120.69 ppm; 3.72 A): 6 out of 14 assignments used, quality = 0.90: H ARG 70 + H CYS 69 OK 64 95 - 68 - 4.7=51, 4.3/984=10, 4.3/986=9, 989/6.2=3...(11) H ARG 70 + H CYS 369 OK 51 95 - 55 - 194=13, 3.6/218=9, 4.3/984=7, 4.3/986=7...(22) H VAL 104 + H CYS 369 OK 17 98 - 17 - 637=3, 3.0/3575=2, 2.9/3581=2, 2551/4.0=1...(6) H VAL 104 + H CYS 69 OK 16 98 - 16 - 637=3, 3.0/3575=2, 2.9/3581=2, 2551/4.0=1...(6) H LEU 73 + H CYS 369 OK 12 89 - 14 - 2539/3.0=4, 319/6.3=3, 753/5.2=1 H LEU 73 + H CYS 69 OK 10 89 - 12 - 2539/3.0=4, 319/6.5=2, 753/5.2=1 H GLY 121 - H CYS 369 lone 7 98 - 7 - H GLY 121 - H CYS 69 lone 6 98 - 6 - 1320/4.3=1 H GLU 41 - H CYS 369 lone 5 96 - 5 - H GLU 41 - H CYS 69 lone 5 96 - 5 - H ALA 115 - H CYS 369 lone 3 63 - 4 - H ALA 115 - H CYS 69 lone 2 63 - 4 - H ARG 124 - H CYS 369 lone 0 65 - 1 - H ARG 124 - H CYS 69 lone 0 65 - 1 - Peak 199 from n15no.peaks (7.38, 8.59, 120.69 ppm; 3.89 A): 4 out of 12 assignments used, quality = 0.92: QE PHE 47 + H CYS 369 OK 49 95 - 52 - 91=11, 2.2/200=10, 2.2/86=8, 311/4.0=6...(15) QE PHE 47 + H CYS 69 OK 48 95 - 51 - 91=11, 2.2/200=10, 2.2/86=8, 311/4.0=6...(14) H GLU 67 + H CYS 369 OK 45 99 - 45 - 217/4.6=6, 4.6/959=5, 3.4/987=4, 949/3.0=4...(22) H GLU 67 + H CYS 69 OK 44 99 - 44 - 7.8=13, 217/4.7=7, 3.4/987=4, 949/3.0=3...(15) HZ2 TRP 72 - H CYS 369 OK 17 89 - 19 - 186/4.0=3, 188/4.0=2, 2538/3.0=2, 139/3.6=2 HZ2 TRP 72 - H CYS 69 OK 16 89 - 18 - 186/4.0=3, 2538/3.0=2, 188/4.0=2, 139/3.6=2 HH2 TRP 72 - H CYS 369 OK 16 90 - 17 - ~213=5, 200/4.0=3, 2549/4.0=2, ~2538=2...(6) HH2 TRP 72 - H CYS 69 OK 14 90 - 16 - ~213=5, 200/4.0=3, ~2538=2, 2549/4.0=2 H ARG 103 - H CYS 369 poor 8 71 - 11 - 4.7/198=2, 3.6/1594=1 H ARG 103 - H CYS 69 poor 7 71 - 10 - 4.7/198=2, 3.6/1594=1 H ILE 100 - H CYS 369 lone 6 83 - 7 - H ILE 100 - H CYS 69 lone 5 83 - 6 - Peak 200 from n15no.peaks (7.26, 8.59, 120.69 ppm; 4.29 A): 4 out of 4 assignments used, quality = 0.89: QD PHE 47 + H CYS 369 OK 54 90 - 60 - 96=12, 2.2/91=11, 306/5.2=8, 3.8/86=7...(16) QD PHE 47 + H CYS 69 OK 54 90 - 60 - 96=12, 2.2/91=11, 306/5.2=8, 3.8/86=7...(15) HE21 GLN 105 + H CYS 369 OK 27 100 - 27 - 519/3.0=8, 2.3/3605=3, 2523/4.6=2, 2519/4.6=2...(11) HE21 GLN 105 + H CYS 69 OK 26 100 - 25 - 519/3.0=8, 2.3/3605=3, 2523/4.3=2, 2519/4.3=2...(9) Peak 201 from n15no.peaks (8.13, 8.63, 120.45 ppm; 3.40 A): 4 out of 10 assignments used, quality = 0.95: H GLN 64 + H LEU 65 OK 67 100 - 68 - 4.6=40, 4.0/2344=6, 3.6/934=6, 4.0/2348=5...(18) H GLN 64 + H LEU 365 OK 65 100 - 65 - 181=11, 2.9/2346=6, 3.6/934=6, 909/4.2=6...(32) H LEU 62 + H LEU 365 OK 37 93 - 40 - 4.4/2315=4, 3.0/2293=4, 4.6/202=3, 3.6/3665=3...(21) H LEU 62 + H LEU 65 OK 34 93 - 37 - 4.4/2315=4, 3.0/2293=3, 4.6/202=3, 5.8/934=3...(19) H LEU 93 - H LEU 365 OK 25 100 - 25 - 764/4.0=5, 2399/4.7=2, 765/4.0=2, 1175/4.2=2...(8) H LEU 93 - H LEU 65 OK 23 100 - 23 - 764/4.0=5, 2399/4.9=2, 765/4.0=2, 1175/4.6=2...(8) H LEU 45 - H LEU 365 OK 12 76 - 15 - 5.0/937=1, 4.6/938=1, 3.6/939=1 H LEU 45 - H LEU 65 OK 11 76 - 14 - 5.0/937=1, 4.6/938=1, 3.6/939=1 HE1 HIS 51 - H LEU 365 lone 2 73 - 3 - HE1 HIS 51 - H LEU 65 lone 2 73 - 2 - Peak 202 from n15no.peaks (7.74, 8.63, 120.45 ppm; 4.50 A): 4 out of 10 assignments used, quality = 0.94: H ALA 63 + H LEU 65 OK 63 93 - 67 - 7.8=19, 2.9/934=12, 180/4.6=9, 4.8/2315=7...(19) H ALA 63 + H LEU 365 OK 61 93 - 66 - 2.9/934=11, 180/4.6=8, 4.8/2315=7, 4.6/201=7...(22) H GLU 90 + H LEU 365 OK 35 100 - 35 - 1147/4.7=5, 2406/4.7=3, 3.6/206=3, 1146/4.0=3...(14) H GLU 90 + H LEU 65 OK 33 100 - 33 - 1147/4.9=4, 2406/4.9=3, 3.6/206=3, 1148/5.2=3...(14) H ALA 117 - H LEU 365 OK 14 87 - 16 - 577/3.6=2, 180/4.6=1, 576/3.0=1, 577/7.0=1 H ALA 117 - H LEU 65 OK 13 87 - 15 - 577/3.6=2, 180/4.6=1, 577/6.8=1, 3.6/206=1 H HIS 51 - H LEU 365 poor 9 89 - 11 - 2406/4.7=2, 786/4.2=2, 796/3.6=2, 180/4.6=1 H HIS 51 - H LEU 65 lone 9 89 - 10 - 2406/4.9=2, 796/3.6=1, 786/4.6=1, 180/4.6=1 H THR 56 - H LEU 365 lone 6 68 - 9 - 4.0/207=3, 180/4.6=1, 814/4.2=1, 3.6/207=1 H THR 56 - H LEU 65 lone 6 68 - 8 - 4.0/207=2, 180/4.6=1, 814/4.6=1, 3.6/207=1 Peak 203 from n15no.peaks (3.80, 8.63, 120.45 ppm; 3.93 A): 4 out of 22 assignments used, quality = 0.91: HA ARG 66 + H LEU 65 OK 49 100 - 49 - 5.8=32, 6.3/937=4, 6.4/930=4, 6.4/933=4...(8) HA ARG 66 + H LEU 365 OK 48 100 - 49 - 2445/4.6=7, 6.3/937=4, 5.4/206=4, 6.4/930=4...(22) HA LEU 62 + H LEU 365 OK 43 92 - 47 - 2293=7, 4.0/2315=6, 3.6/202=5, 5.0/934=5...(20) HA LEU 62 + H LEU 65 OK 40 92 - 44 - 2293=6, 4.0/2315=6, 5.0/934=6, 3.6/202=5...(17) HD3 PRO 112 - H LEU 365 OK 14 97 - 15 - 3754/4.0=2, 2368/4.7=1, 3761/3.6=1, 2369/4.7=1...(6) HA GLU 113 - H LEU 365 OK 14 100 - 14 - 3825/4.6=2, 2368/4.7=1, 2355/4.0=1 HD3 PRO 112 - H LEU 65 OK 13 97 - 14 - 3754/4.0=2, 3761/3.6=1, 2368/4.9=1, 2369/4.9=1 HA GLU 113 - H LEU 65 OK 13 100 - 13 - 3825/4.5=2, 2368/4.9=1, 2355/4.0=1 HA2 GLY 94 - H LEU 365 OK 12 99 - 13 - 3309/4.6=1, 2369/4.7=1, 5.9/201=1, 2356/4.0=1...(6) HA2 GLY 94 - H LEU 65 OK 12 99 - 12 - 3309/4.6=1, 5.9/201=1, 2369/4.9=1, 2356/4.0=1...(6) HA LYS 80 - H LEU 365 lone 9 99 - 9 - 2861/4.7=1, 282/6.3=1 HA LYS 80 - H LEU 65 lone 8 99 - 8 - 2861/4.9=1, 282/6.2=1 HD3 PRO 58 - H LEU 365 lone 7 85 - 8 - HD3 PRO 58 - H LEU 65 lone 6 85 - 7 - HD2 PRO 97 - H LEU 365 lone 4 78 - 6 - 2.3/931=2 HD2 PRO 97 - H LEU 65 lone 4 78 - 5 - 2.3/931=1 HA VAL 104 - H LEU 365 lone 3 100 - 3 - HA VAL 104 - H LEU 65 lone 3 100 - 3 - HA3 GLY 110 - H LEU 365 lone 2 76 - 3 - HA3 GLY 110 - H LEU 65 lone 2 76 - 2 - HD2 PRO 126 - H LEU 365 lone 1 68 - 1 - HD2 PRO 126 - H LEU 65 lone 1 68 - 1 - Peak 205 from n15no.peaks (4.11, 8.63, 120.45 ppm; 3.96 A): 4 out of 18 assignments used, quality = 1.00: HA GLN 64 + H LEU 65 OK 99 99 - 100 - 3.6=100 HA GLN 64 + H LEU 365 OK 73 99 - 74 - 2346=13, 3.0/2344=9, 2.9/201=8, 3.9/2352=8...(27) HA ALA 63 + H LEU 65 OK 60 97 - 62 - 6.8=19, 2.1/934=11, 2319/4.5=9, 3.6/181=7...(17) HA ALA 63 + H LEU 365 OK 58 97 - 61 - 2.1/934=11, 2319/4.6=9, 3.6/201=7, 2.9/202=6...(26) HA TYR 52 - H LEU 365 lone 7 97 - 7 - HD2 PRO 112 - H LEU 365 lone 7 81 - 9 - 1.8/203=2, 3774/4.0=1 HD2 PRO 112 - H LEU 65 lone 7 81 - 8 - 1.8/203=2, 3774/4.0=1 HA TYR 52 - H LEU 65 lone 7 97 - 7 - HA ARG 74 - H LEU 365 lone 6 83 - 7 - 6.6/938=1 HD2 PRO 58 - H LEU 365 lone 6 81 - 7 - HD2 PRO 58 - H LEU 65 lone 6 81 - 7 - HA ARG 74 - H LEU 65 lone 6 83 - 7 - 6.6/938=1 HA PHE 50 - H LEU 365 lone 4 60 - 6 - 2035/4.7=1 HA PHE 50 - H LEU 65 lone 3 60 - 6 - 2035/4.9=1 HA GLU 114 - H LEU 365 lone 3 71 - 4 - HA GLU 114 - H LEU 65 lone 3 71 - 4 - HA ALA 102 - H LEU 365 lone 3 83 - 3 - HA ALA 102 - H LEU 65 lone 3 83 - 3 - Peak 206 from n15no.peaks (3.92, 8.63, 120.45 ppm; 3.74 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 65 + H LEU 65 OK 99 99 - 100 - 3.0=100 HA LEU 65 + H LEU 365 OK 69 99 - 69 - 3.0/930=10, 3.0/933=9, 3.7/937=8, 3.7/2400=7...(26) HA LEU 89 - H LEU 365 OK 24 97 - 25 - 3.6/202=3, 2.9/933=3, 175/4.0=2, 793/4.7=2...(11) HA LEU 89 - H LEU 65 OK 23 97 - 24 - 3.6/202=3, 2.9/933=2, 175/4.0=2, 169/4.0=2...(11) HA ALA 116 - H LEU 365 lone 8 100 - 8 - 3.6/202=1 HA ALA 116 - H LEU 65 lone 8 100 - 8 - 3.6/202=1 HA ALA 115 - H LEU 365 lone 7 96 - 8 - HA ALA 115 - H LEU 65 lone 7 96 - 7 - QD PRO 38 - H LEU 365 lone 3 100 - 3 - QD PRO 38 - H LEU 65 lone 3 100 - 3 - HD2 PRO 98 - H LEU 365 lone 2 65 - 2 - HD2 PRO 98 - H LEU 65 lone 1 65 - 2 - QA GLY 106 - H LEU 365 lone 1 65 - 2 - QA GLY 106 - H LEU 65 lone 1 65 - 2 - HA GLN 82 - H LEU 365 lone 1 63 - 2 - HA GLN 82 - H LEU 65 lone 1 63 - 2 - Peak 207 from n15no.peaks (4.30, 8.63, 120.45 ppm; 4.64 A): 7 out of 18 assignments used, quality = 0.85: HA ALA 61 + H LEU 365 OK 39 90 - 43 - 3665=9, 6.3/2315=5, 3.6/201=5, 5.3/2293=4...(14) HA ALA 61 + H LEU 65 OK 37 90 - 42 - 3665=9, 6.3/2315=5, 3.6/201=5, 7.5/934=4...(14) HB THR 56 + H LEU 365 OK 23 97 - 24 - 2330/4.2=4, 2349/5.0=4, 2118/6.7=3, 2329/5.0=3...(7) HB THR 56 + H LEU 65 OK 21 97 - 22 - 2330/4.6=3, 2118/6.7=3, 2349/5.5=3, 2329/5.5=3...(7) HA LEU 122 + H LEU 365 OK 15 97 - 15 - 2330/4.2=3, 2349/5.0=3, 2329/5.0=2, 3.0/934=1...(6) HA LEU 122 + H LEU 65 OK 14 97 - 14 - 2330/4.6=2, 2349/5.5=2, 2329/5.5=2, 3.0/934=1 HA ALA 55 + H LEU 365 OK 10 81 - 13 - 2330/4.2=2, 185/6.7=2, 2349/5.0=1, 2329/5.0=1 HA ALA 55 - H LEU 65 poor 9 81 - 12 - 185/6.7=2, 2330/4.6=1, 2329/5.5=1, 2349/5.5=1 HB2 SER 111 - H LEU 365 lone 9 98 - 9 - 2330/4.2=1, 4.6/203=1, 3734/3.6=1 HB2 SER 111 - H LEU 65 lone 8 98 - 8 - 3734/3.6=1, 4.6/203=1, 2330/4.6=1 HA ARG 108 - H LEU 365 lone 7 92 - 8 - 3665=2 HA ARG 108 - H LEU 65 lone 7 92 - 7 - 3665=2 HA2 GLY 110 - H LEU 365 lone 4 83 - 4 - HA2 GLY 110 - H LEU 65 lone 3 83 - 4 - HA GLN 107 - H LEU 365 lone 3 65 - 5 - 5.4/3665=1 HA GLN 107 - H LEU 65 lone 3 65 - 5 - 5.4/3665=1 HA ARG 123 - H LEU 365 lone 2 68 - 3 - HA ARG 123 - H LEU 65 lone 2 68 - 3 - Peak 208 from n15no.peaks (8.13, 8.68, 119.18 ppm; 4.31 A): 5 out of 10 assignments used, quality = 0.95: H GLN 64 + H ARG 66 OK 60 100 - 60 - 7.8=17, 3.6/2319=14, 181/4.5=8, 2.9/213=7...(17) H GLN 64 + H ARG 366 OK 58 100 - 58 - 3.6/2319=14, 181/4.6=7, 2.9/213=6, 181=4...(22) H LEU 62 + H ARG 366 OK 37 93 - 40 - 6.4/2319=7, 4.4/948=5, 887/4.9=4, 201/4.6=4...(17) H LEU 62 + H ARG 66 OK 35 93 - 38 - 6.4/2319=6, 4.4/948=4, 887/5.0=4, 201/4.5=3...(16) H LEU 93 + H ARG 366 OK 33 100 - 33 - 764/4.2=7, 2399/4.9=3, 765/4.2=3, 441/4.7=3...(11) H LEU 93 - H ARG 66 OK 30 100 - 30 - 764/4.6=6, 2399/5.0=3, 765/4.6=3, 441/4.6=3...(10) H LEU 45 - H ARG 366 OK 12 76 - 15 - 5.0/947=2, 4.6/948=2, 690/4.9=1, 2407/4.9=1...(7) H LEU 45 - H ARG 66 OK 11 76 - 14 - 5.0/947=2, 4.6/948=2, 690/5.0=1, 2407/5.0=1 HE1 HIS 51 - H ARG 366 lone 3 73 - 4 - HE1 HIS 51 - H ARG 66 lone 2 73 - 3 - Peak 209 from n15no.peaks (7.39, 8.68, 119.18 ppm; 3.35 A): 7 out of 10 assignments used, quality = 0.94: H GLU 67 + H ARG 366 OK 62 100 - 62 - 210=23, 4.0/2447=7, 952/3.1=7, 3.6/2445=6...(26) H GLU 67 + H ARG 66 OK 61 100 - 61 - 4.6=38, 952/3.3=9, 4.2/942=5, 954/4.6=3...(17) QE PHE 47 + H ARG 366 OK 23 83 - 28 - 319/4.9=4, 315/4.2=3, 318/4.9=2, 2387/3.6=2...(12) QE PHE 47 + H ARG 66 OK 21 83 - 26 - 319/5.0=4, 315/4.6=2, 318/5.0=2, 2387/3.6=2...(12) HH2 TRP 72 + H ARG 366 OK 14 98 - 14 - 2437/3.1=1, 205/4.9=1, 2438/3.0=1 HH2 TRP 72 + H ARG 66 OK 12 98 - 12 - 205/5.0=1, 2437/3.3=1, 2438/3.0=1 HZ2 TRP 72 + H ARG 366 OK 11 73 - 14 - 191/4.2=1, 2387/3.6=1 HZ2 TRP 72 - H ARG 66 poor 9 73 - 12 - 191/4.6=1, 2387/3.6=1 H ILE 100 - H ARG 366 lone 3 65 - 5 - H ILE 100 - H ARG 66 lone 3 65 - 5 - Peak 210 from n15no.peaks (8.67, 7.39, 119.79 ppm; 3.39 A): 2 out of 2 assignments used, quality = 0.83: H ARG 66 + H GLU 67 OK 62 99 - 62 - 4.6=39, 3.3/952=9, 942/4.2=5, 4.6/954=3...(16) H ARG 66 + H GLU 367 OK 57 99 - 57 - 209=14, 3.3/952=7, 2447/4.0=7, 2445/3.6=6...(27) Peak 211 from n15no.peaks (3.80, 8.68, 119.18 ppm; 3.41 A): 2 out of 22 assignments used, quality = 1.00: HA ARG 66 + H ARG 66 OK 100 100 - 100 - 3.0=100 HA ARG 66 + H ARG 366 OK 70 100 - 70 - 2445=12, 2.5/2447=11, 3.6/210=11, 3.3/2443=7...(33) HA LEU 62 - H ARG 366 OK 24 92 - 26 - 5.4/2319=5, 4.0/948=3, 2293/4.6=3, 3.0/208=3...(11) HA LEU 62 - H ARG 66 OK 23 92 - 25 - 5.4/2319=5, 4.0/948=3, 3.0/208=2, 2293/4.5=2...(11) HA GLU 113 - H ARG 366 OK 19 100 - 18 - 3825=4, 3.0/3831=2, 3.0/3830=2 HA GLU 113 - H ARG 66 OK 18 100 - 18 - 3825=4, 3.0/3831=2, 3.0/3830=2 HA LYS 80 - H ARG 366 OK 15 99 - 15 - 282/3.1=2, 3.0/941=1 HA LYS 80 - H ARG 66 OK 14 99 - 14 - 282/3.3=2, 3.0/941=1 HD3 PRO 112 - H ARG 366 OK 11 97 - 11 - 3754/4.2=1 HD3 PRO 112 - H ARG 66 lone 10 97 - 10 - 3754/4.6=1 HA2 GLY 94 - H ARG 366 lone 10 99 - 10 - 5.9/208=1 HA2 GLY 94 - H ARG 66 lone 9 99 - 9 - HD3 PRO 58 - H ARG 66 lone 6 85 - 7 - 1.8/213=1 HD3 PRO 58 - H ARG 366 lone 6 85 - 7 - 1.8/213=1 HD2 PRO 97 - H ARG 366 lone 4 78 - 5 - HD2 PRO 97 - H ARG 66 lone 4 78 - 5 - HA VAL 104 - H ARG 366 lone 3 100 - 3 - HA VAL 104 - H ARG 66 lone 3 100 - 3 - HA3 GLY 110 - H ARG 366 lone 1 76 - 1 - HA3 GLY 110 - H ARG 66 lone 1 76 - 1 - HD2 PRO 126 - H ARG 366 lone 0 68 - 1 - HD2 PRO 126 - H ARG 66 lone 0 68 - 1 - Peak 212 from n15no.peaks (3.93, 8.68, 119.18 ppm; 4.09 A): 2 out of 16 assignments used, quality = 0.97: HA LEU 65 + H ARG 66 OK 93 93 - 100 - 3.6=100 HA LEU 65 + H ARG 366 OK 62 93 - 67 - 3.0/943=8, 3.7/947=8, 168/4.9=7, 5.5/2447=7...(23) HA LEU 89 - H ARG 366 OK 32 100 - 32 - 6.0/3162=7, 6.0/2767=6, 2.9/943=3, 175/4.2=3...(11) HA LEU 89 - H ARG 66 OK 30 100 - 30 - 6.0/3162=7, 6.0/2767=6, 2.9/943=3, 175/4.6=2...(12) HA ALA 116 - H ARG 366 lone 10 99 - 10 - HA ALA 115 - H ARG 366 lone 10 100 - 10 - HA ALA 116 - H ARG 66 lone 9 99 - 9 - HA ALA 115 - H ARG 66 lone 9 100 - 9 - HA GLN 59 - H ARG 66 lone 3 73 - 4 - HA GLN 59 - H ARG 366 lone 3 73 - 4 - QD PRO 38 - H ARG 66 lone 3 100 - 3 - QD PRO 38 - H ARG 366 lone 3 100 - 2 - HA GLN 82 - H ARG 366 lone 2 81 - 3 - HA GLN 82 - H ARG 66 lone 2 81 - 3 - QA GLY 106 - H ARG 66 lone 1 83 - 1 - QA GLY 106 - H ARG 366 lone 1 83 - 1 - Peak 213 from n15no.peaks (4.10, 8.68, 119.18 ppm; 3.72 A): 4 out of 16 assignments used, quality = 0.87: HA GLN 64 + H ARG 66 OK 42 90 - 46 - 6.7=17, 5.4/2319=6, 2.9/208=5, 6.1/947=4...(13) HA ALA 63 + H ARG 366 OK 41 100 - 41 - 2319=17, 3.6/208=4, 205/4.6=3, 2.1/1698=3...(14) HA ALA 63 + H ARG 66 OK 40 100 - 40 - 2319=16, 3.6/208=4, 2.1/1698=3, 205/4.5=3...(13) HA GLN 64 + H ARG 366 OK 38 90 - 42 - 5.4/2319=6, 2.9/208=5, 2346/4.6=5, 6.1/947=3...(20) HD2 PRO 58 - H ARG 66 lone 8 95 - 9 - 2418/4.3=1 HD2 PRO 58 - H ARG 366 lone 8 95 - 9 - 2418/4.1=1 HA GLU 114 - H ARG 366 lone 8 89 - 9 - 5.4/3825=2 HA GLU 114 - H ARG 66 lone 8 89 - 9 - 5.4/3825=1 HA TYR 52 - H ARG 366 lone 6 100 - 6 - ~793=1, 2418/4.1=1 HA TYR 52 - H ARG 66 lone 6 100 - 6 - ~793=1, 2418/4.3=1 HA ARG 74 - H ARG 366 lone 5 63 - 8 - 6.6/948=1 HA ARG 74 - H ARG 66 lone 5 63 - 8 - 6.6/948=1 HD2 PRO 112 - H ARG 366 lone 4 60 - 7 - 1.8/211=1 HD2 PRO 112 - H ARG 66 lone 4 60 - 7 - 1.8/211=1 HA ALA 102 - H ARG 366 lone 2 63 - 2 - HA ALA 102 - H ARG 66 lone 1 63 - 2 - Peak 214 from n15no.peaks (4.11, 7.39, 119.79 ppm; 3.70 A): 8 out of 18 assignments used, quality = 0.86: HA GLN 64 + H GLU 67 OK 35 99 - 36 - 9.0=7, 6.7/210=4, 2454/4.8=3, 6.2/954=3...(15) HA GLN 64 + H GLU 367 OK 34 99 - 35 - 6.7/210=4, 213/4.7=3, 2454/5.0=3, 2453/5.0=2...(19) HA ALA 63 + H GLU 367 OK 28 97 - 29 - 2319/4.7=8, 2319/210=2, 2.1/953=2, 2418/4.4=2...(12) HA ALA 63 + H GLU 67 OK 27 97 - 28 - 2319/4.6=8, 2.1/953=2, 2418/4.2=2, 2453/4.8=2...(11) HD2 PRO 58 + H GLU 367 OK 11 81 - 14 - 1.8/111=1, 8.6/1706=1, 3.0/950=1, 2147/3.0=1 HA ARG 74 + H GLU 367 OK 11 83 - 13 - 6.4/955=3, 3.4/953=1, 2454/5.0=1, 2453/5.0=1 HD2 PRO 58 + H GLU 67 OK 11 81 - 14 - 1.8/111=1, 8.6/1706=1, 3.0/950=1 HA ARG 74 + H GLU 67 OK 11 83 - 13 - 6.4/955=3, 3.4/953=1, 2454/4.8=1, 2453/4.8=1 HA ALA 102 - H GLU 367 lone 6 83 - 7 - HA ALA 102 - H GLU 67 lone 6 83 - 7 - HA TYR 52 - H GLU 367 lone 5 97 - 6 - HA TYR 52 - H GLU 67 lone 5 97 - 5 - HA GLU 114 - H GLU 367 lone 5 71 - 7 - HA GLU 114 - H GLU 67 lone 5 71 - 7 - HD2 PRO 112 - H GLU 367 lone 4 81 - 5 - HD2 PRO 112 - H GLU 67 lone 4 81 - 5 - HA PHE 50 - H GLU 367 lone 1 60 - 2 - HA PHE 50 - H GLU 67 lone 1 60 - 2 - Peak 215 from n15no.peaks (4.20, 7.39, 119.79 ppm; 3.42 A): 2 out of 16 assignments used, quality = 0.94: HA GLU 67 + H GLU 67 OK 89 89 - 100 - 3.0=100 HA GLU 67 + H GLU 367 OK 44 89 - 50 - 2475=8, 2.5/951=6, 3.6/217=6, 4.0/2472=6...(22) HA LEU 86 - H GLU 367 lone 9 100 - 9 - 2.9/954=1 HA LEU 86 - H GLU 67 lone 9 100 - 9 - 2.9/954=1 HA GLU 60 - H GLU 367 poor 8 63 - 13 - 5.0/1668=2, 2475=2, 5.4/2259=2, 3.0/951=1 HA GLU 60 - H GLU 67 poor 8 63 - 13 - 5.0/1668=2, 5.4/2259=2, 2475=2, 3.0/951=1 HA3 GLY 57 - H GLU 367 lone 6 95 - 6 - 7.1/1706=2, 3.7/214=1 HA3 GLY 57 - H GLU 67 lone 6 95 - 6 - 7.1/1706=2, 3.7/214=1 HA LEU 118 - H GLU 367 lone 6 100 - 6 - 6.1/955=1 HA LEU 118 - H GLU 67 lone 6 100 - 6 - 6.1/955=1 HA ARG 103 - H GLU 367 lone 5 95 - 5 - HA ARG 103 - H GLU 67 lone 5 95 - 5 - HA2 GLY 39 - H GLU 367 lone 4 90 - 4 - HA2 GLY 39 - H GLU 67 lone 4 90 - 4 - HA GLU 76 - H GLU 367 lone 3 100 - 3 - HA GLU 76 - H GLU 67 lone 3 100 - 3 - Peak 217 from n15no.peaks (8.53, 7.39, 119.79 ppm; 3.47 A): 6 out of 8 assignments used, quality = 0.85: H LEU 68 + H GLU 67 OK 53 85 - 63 - 4.6=42, 4.0/951=7, 5.2/2472=5, 5.2/2468=5...(14) H LEU 68 + H GLU 367 OK 44 85 - 52 - 963=10, 3.6/2475=5, 5.2/2472=4, 4.0/951=4...(23) H SER 79 + H GLU 367 OK 14 98 - 14 - 1032/5.0=3, 1033/4.0=3, 2446/3.6=1 H SER 79 + H GLU 67 OK 13 98 - 13 - 1032/4.8=3, 1033/4.0=2 H LEU 89 + H GLU 367 OK 13 73 - 17 - 4.3/3164=2, 2446/3.6=2, 4.6/402=1, 4.0/954=1...(6) H LEU 89 + H GLU 67 OK 12 73 - 16 - 4.3/3164=2, 2446/3.6=2, 4.6/402=1, 4.0/954=1 H ALA 116 - H GLU 367 lone 6 68 - 8 - 963=1 H ALA 116 - H GLU 67 lone 5 68 - 7 - 963=1 Peak 218 from n15no.peaks (3.13, 8.59, 120.69 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.99: HA CYS 69 + H CYS 69 OK 97 97 - 100 - 3.0=100 HA CYS 69 + H CYS 369 OK 62 97 - 64 - 2540=11, 3.0/984=10, 3.0/986=10, 208/4.0=7...(19) HD3 ARG 108 - H CYS 369 lone 4 85 - 5 - 3653/4.6=1 HD3 ARG 108 - H CYS 69 lone 4 85 - 4 - 3653/4.7=1 HB2 PHE 92 - H CYS 369 lone 2 73 - 3 - HB2 PHE 92 - H CYS 69 lone 2 73 - 3 - Peak 219 from n15no.peaks (3.99, 8.31, 118.84 ppm; 3.36 A): 2 out of 24 assignments used, quality = 0.98: HA GLN 71 + H GLN 71 OK 95 95 - 100 - 3.0=100 HA GLN 71 + H GLN 371 OK 56 95 - 59 - 2630=14, 3.9/2624=9, 2.5/2629=8, 3.6/225=7...(21) HD2 PRO 75 - H GLN 371 OK 25 99 - 25 - 2687/3.6=5, 2594/4.9=2, 1.8/273=2, 2.2/276=2...(8) HD2 PRO 75 - H GLN 71 OK 23 99 - 23 - 2687/3.6=5, 2594/5.0=2, 1.8/273=2, 2.2/276=2...(8) HA ILE 100 - H GLN 371 lone 6 85 - 7 - 3.0/225=1, 3.9/286=1 HA ILE 100 - H GLN 71 lone 5 85 - 6 - 3.0/225=1 QA GLY 121 - H GLN 371 lone 4 92 - 4 - 2.5/222=1 QA GLY 121 - H GLN 71 lone 4 92 - 4 - HA PHE 92 - H GLN 371 lone 4 100 - 4 - HA PHE 92 - H GLN 71 lone 3 100 - 3 - HA GLN 105 - H GLN 371 lone 3 87 - 4 - HA GLN 105 - H GLN 71 lone 3 87 - 3 - HA PRO 112 - H GLN 371 lone 2 96 - 2 - HA ARG 46 - H GLN 371 lone 2 97 - 2 - HA PRO 112 - H GLN 71 lone 2 96 - 2 - HA ARG 46 - H GLN 71 lone 2 97 - 2 - HB3 SER 79 - H GLN 371 lone 2 100 - 2 - HB3 SER 79 - H GLN 71 lone 1 100 - 1 - HB3 SER 111 - H GLN 371 lone 1 100 - 1 - HA GLN 91 - H GLN 371 lone 1 78 - 2 - HB3 SER 111 - H GLN 71 lone 1 100 - 1 - HA GLN 91 - H GLN 71 lone 1 78 - 1 - QA GLY 127 - H GLN 371 lone 0 73 - 0 - QA GLY 127 - H GLN 71 lone 0 73 - 0 - Peak 220 from n15no.peaks (4.20, 8.31, 118.84 ppm; 4.40 A): 8 out of 16 assignments used, quality = 0.80: HA GLU 67 + H GLN 371 OK 33 89 - 38 - 2481=10, 5.4/2516=8, 2.5/2253=7, 196/4.6=3...(9) HA GLU 67 + H GLN 71 OK 31 89 - 36 - 2481=10, 5.4/2516=7, 2.5/2253=7, 196/4.6=3...(9) HA ARG 103 + H GLN 371 OK 15 95 - 16 - 3.0/225=3, 3.0/276=2, 3.6/222=2, 196/4.6=2...(6) HA ARG 103 + H GLN 71 OK 15 95 - 15 - 3.0/225=3, 3.0/276=2, 3.6/222=2, 196/4.6=2...(6) HA GLU 76 + H GLN 371 OK 12 100 - 13 - 2596/4.9=1, 8.0/286=1, 7.2/273=1, 6.0/276=1...(8) HA LEU 86 + H GLN 371 OK 12 100 - 12 - 8.3/3026=2, 196/4.6=1 HA GLU 76 + H GLN 71 OK 11 100 - 11 - 2596/5.0=1, 8.0/286=1, 7.2/273=1, 6.0/276=1...(8) HA LEU 86 + H GLN 71 OK 11 100 - 11 - 8.3/3026=2, 196/4.6=1 HA LEU 118 - H GLN 371 lone 8 100 - 8 - 196/4.6=2 HA LEU 118 - H GLN 71 lone 8 100 - 8 - 196/4.6=2 HA GLU 60 - H GLN 371 poor 7 63 - 12 - 2481=3, 3.0/2253=2, 3.0/276=1 HA GLU 60 - H GLN 71 poor 7 63 - 11 - 2481=3, 3.0/2253=1 HA2 GLY 39 - H GLN 371 lone 4 90 - 5 - 196/4.6=1 HA2 GLY 39 - H GLN 71 lone 4 90 - 4 - 196/4.6=1 HA3 GLY 57 - H GLN 371 lone 2 95 - 2 - HA3 GLY 57 - H GLN 71 lone 2 95 - 2 - Peak 221 from n15no.peaks (3.62, 8.31, 118.84 ppm; 4.13 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 70 + H GLN 71 OK 99 99 - 100 - 3.6=100 HA ARG 70 + H GLN 371 OK 63 99 - 64 - 215/4.0=8, 2.9/222=7, 197/4.6=7, 1193/4.9=7...(21) HD3 PRO 109 - H GLN 371 OK 17 76 - 23 - 215/4.0=3, 2589/4.9=2, 1193/4.9=2, 197/4.6=2...(12) HD3 PRO 109 - H GLN 71 OK 16 76 - 21 - 215/4.0=3, 197/4.6=2, 2589/5.0=2, 1193/5.0=2...(11) Peak 222 from n15no.peaks (7.97, 8.31, 118.84 ppm; 3.46 A): 6 out of 14 assignments used, quality = 0.92: H ARG 70 + H GLN 71 OK 57 95 - 61 - 4.6=44, 3.3/276=7, 2607/5.0=4, 6.0/275=3...(12) H ARG 70 + H GLN 371 OK 43 95 - 46 - 2.9/221=7, 197/3.6=6, 3.3/276=4, 2607/4.9=4...(18) H LEU 73 + H GLN 371 OK 36 89 - 40 - 4.5/225=5, 315/4.5=5, 319/3.6=5, 317/6.2=3...(16) H LEU 73 + H GLN 71 OK 33 89 - 38 - 7.4=10, 4.5/225=6, 319/3.6=4, 751/3.3=3...(13) H VAL 104 + H GLN 371 OK 12 98 - 12 - 3.6/220=1, 2609/3.6=1, 4.7/225=1 H VAL 104 + H GLN 71 OK 11 98 - 11 - 3.6/220=1, 2609/3.6=1, 4.7/225=1 H GLY 121 - H GLN 371 lone 8 98 - 8 - 1316/6.4=2 H GLY 121 - H GLN 71 lone 7 98 - 8 - 1316/6.7=1 H GLU 41 - H GLN 371 lone 3 96 - 3 - H GLU 41 - H GLN 71 lone 3 96 - 3 - H ALA 115 - H GLN 371 lone 2 63 - 3 - H ALA 115 - H GLN 71 lone 2 63 - 3 - H ARG 124 - H GLN 71 lone 1 65 - 2 - H ARG 124 - H GLN 371 lone 1 65 - 2 - Peak 223 from n15no.peaks (7.37, 9.55, 117.56 ppm; 4.05 A): 2 out of 12 assignments used, quality = 0.95: H ILE 100 + H GLU 99 OK 83 100 - 83 - 4.6=67, 3453/3.4=10, 4.3/1192=7, 4.7/453=7...(19) H ILE 100 + H GLU 399 OK 70 100 - 70 - 224=15, 3.6/2030=10, 4.0/3452=10, 4.3/3451=8...(28) H ARG 103 - H GLU 399 OK 34 98 - 35 - 224=7, 3435/3.5=4, 3453/3.3=3, 2031/3.0=3...(14) H ARG 103 - H GLU 99 OK 33 98 - 33 - 224=7, 3435/3.6=3, 2031/3.0=3, 3453/3.4=3...(13) HZ2 TRP 72 - H GLU 399 lone 10 100 - 10 - 3453/3.3=1 HZ2 TRP 72 - H GLU 99 lone 10 100 - 10 - QE PHE 47 - H GLU 399 lone 8 100 - 8 - QE PHE 47 - H GLU 99 lone 8 100 - 8 - H TRP 72 - H GLU 399 lone 7 83 - 8 - 224=1 H GLU 67 - H GLU 399 lone 7 78 - 8 - H GLU 67 - H GLU 99 lone 6 78 - 8 - H TRP 72 - H GLU 99 lone 6 83 - 7 - 224=1 Peak 224 from n15no.peaks (9.55, 7.36, 117.18 ppm; 3.67 A): 4 out of 6 assignments used, quality = 0.94: H GLU 99 + H ILE 100 OK 71 100 - 71 - 4.6=50, 3.4/3453=8, 1192/4.3=6, 453/4.7=5...(17) H GLU 99 + H ILE 400 OK 60 100 - 60 - 223=9, 2030/3.6=8, 3452/4.0=8, 3451/4.2=7...(26) H GLU 99 + H ARG 403 OK 28 99 - 29 - 223=5, 3.6/3435=3, 3.0/2031=3, 3.4/3453=3...(8) H GLU 99 + H ARG 103 OK 26 99 - 27 - 223=4, 3.6/3435=3, 3.0/2031=3, 3.4/3453=2...(8) H GLU 99 - H TRP 372 lone 6 90 - 6 - H GLU 99 - H TRP 72 lone 5 90 - 6 - Peak 225 from n15no.peaks (8.31, 7.34, 117.18 ppm; 3.36 A): 4 out of 12 assignments used, quality = 0.84: H GLN 71 + H TRP 72 OK 57 99 - 57 - 4.6=38, 275/4.0=7, 2624/5.5=5, 2628/5.5=4...(12) H GLN 71 + H TRP 372 OK 51 99 - 52 - 193=12, 2630/3.6=7, 2624/5.2=6, 2629/4.0=6...(20) H GLN 71 + H ARG 403 OK 13 93 - 13 - 193=3, 220/2.9=2 H GLN 71 + H ARG 103 OK 12 93 - 13 - 193=3, 220/3.0=1 H GLN 71 - H ILE 400 poor 9 89 - 10 - 193=2 H GLN 71 - H ILE 100 lone 9 89 - 10 - 193=2 H TYR 52 - H TRP 372 lone 3 87 - 3 - H TYR 52 - H TRP 72 lone 3 87 - 3 - H TYR 52 - H ILE 400 lone 2 73 - 3 - 6.5/56=1 H TYR 52 - H ILE 100 lone 2 73 - 3 - 6.5/56=1 H TYR 52 - H ARG 103 lone 1 78 - 2 - H TYR 52 - H ARG 403 lone 1 78 - 2 - Peak 226 from n15no.peaks (7.98, 7.34, 117.18 ppm; 3.03 A): 6 out of 36 assignments used, quality = 0.94: H LEU 73 + H TRP 72 OK 48 93 - 52 - 4.5=30, 750/3.9=6, 4.2/229=5, 316/5.9=3...(14) H LEU 73 + H TRP 372 OK 48 93 - 51 - 315=11, 317/3.0=6, 750/3.9=5, 3.6/227=5...(23) H VAL 104 + H ARG 103 OK 44 88 - 50 - 4.7=28, 3569/4.0=5, 3567/4.0=4, 3.6/239=3...(14) H VAL 104 + H ARG 403 OK 32 88 - 37 - 486=6, 3537/2.9=3, 727/3.6=3, 3569/4.0=3...(17) H VAL 104 + H ILE 400 OK 25 83 - 31 - 486=5, 737/3.0=4, 1676/4.0=2, 3526/5.7=2...(10) H VAL 104 + H ILE 100 OK 24 83 - 30 - 486=5, 737/3.0=4, 1676/4.0=2, 4.3/3568=2...(10) H ARG 70 - H TRP 72 OK 20 90 - 22 - 7.2=8, 4.6/225=4, 3.6/247=4, 989/6.2=2...(6) H ARG 70 - H TRP 372 OK 17 90 - 19 - 3.6/247=4, 4.6/225=4, 222/4.5=2, 136/5.9=1...(6) H LEU 73 - H ARG 403 OK 12 85 - 13 - 315=2 H LEU 73 - H ARG 103 OK 11 85 - 13 - 315=2 H LEU 73 - H ILE 400 poor 10 80 - 12 - 315=2 H LEU 73 - H ILE 100 poor 9 80 - 12 - 315=2 H ARG 70 - H ARG 403 lone 7 82 - 9 - 196/2.9=1 H ARG 70 - H ARG 103 lone 7 82 - 9 - H VAL 104 - H TRP 372 lone 7 96 - 7 - H VAL 104 - H TRP 72 lone 7 96 - 7 - H GLY 121 - H TRP 372 lone 5 96 - 6 - 1316/3.9=3 H GLY 121 - H ARG 403 lone 5 88 - 6 - 619/2.9=1 H GLY 121 - H ARG 103 lone 5 88 - 6 - 619/3.0=1 H GLY 121 - H TRP 72 lone 5 96 - 5 - 1316/3.9=3 H ARG 70 - H ILE 400 lone 4 77 - 5 - H GLU 41 - H ILE 400 lone 4 78 - 5 - H ARG 70 - H ILE 100 lone 4 77 - 5 - H GLU 41 - H ILE 100 lone 4 78 - 5 - H GLU 41 - H ARG 403 lone 3 84 - 4 - H GLU 41 - H ARG 103 lone 3 84 - 4 - H GLU 41 - H TRP 372 lone 3 92 - 3 - H GLY 121 - H ILE 400 lone 3 83 - 3 - H GLU 41 - H TRP 72 lone 3 92 - 3 - H GLY 121 - H ILE 100 lone 3 83 - 3 - H ARG 124 - H TRP 372 lone 2 73 - 3 - H ARG 124 - H TRP 72 lone 2 73 - 3 - H ARG 124 - H ARG 403 lone 2 65 - 3 - H ARG 124 - H ARG 103 lone 2 65 - 3 - H ARG 124 - H ILE 400 lone 2 60 - 4 - H ARG 124 - H ILE 100 lone 2 60 - 4 - Peak 227 from n15no.peaks (4.89, 7.34, 117.18 ppm; 3.85 A): 2 out of 6 assignments used, quality = 1.00: HA TRP 72 + H TRP 72 OK 100 100 - 100 - 3.0=100 HA TRP 72 + H TRP 372 OK 67 100 - 67 - 3.6/315=10, 231/3.9=10, 228/3.9=9, 3.0/228=9...(23) HA TRP 72 - H ARG 403 OK 12 95 - 13 - 3.6/315=2, 3.0/228=2, 3.0/229=1 HA TRP 72 - H ILE 400 OK 12 90 - 13 - 3.0/229=2, 3.6/315=2, 3.0/228=1 HA TRP 72 - H ARG 103 OK 12 95 - 12 - 3.6/315=2, 3.0/228=1, 3.0/229=1 HA TRP 72 - H ILE 100 OK 12 90 - 13 - 3.0/229=2, 3.6/315=1, 3.0/228=1 Peak 228 from n15no.peaks (2.77, 7.34, 117.18 ppm; 3.43 A): 4 out of 24 assignments used, quality = 0.94: HB3 TRP 72 + H TRP 72 OK 80 100 - 80 - 3.9=66, 1.8/229=13, 4.2/315=7, 124/6.0=5...(15) HB3 TRP 72 + H TRP 372 OK 62 100 - 62 - 1.8/229=10, 231/3.0=9, 232/3.9=8, 3.0/227=7...(20) HB3 TRP 72 + H ARG 403 OK 10 94 - 11 - 1.8/229=2, 2640=2, 4.2/315=1, 3.0/227=1 HB3 TRP 72 + H ARG 103 OK 10 94 - 11 - 1.8/229=2, 2640=1, 4.2/315=1, 3.0/227=1 HB3 TRP 72 - H ILE 400 poor 10 90 - 11 - 1.8/229=2, 2640=1, 3.0/227=1, 4.2/315=1 HB3 TRP 72 - H ILE 100 poor 9 90 - 11 - 1.8/229=2, 2640=1, 3.0/227=1 QB TYR 52 - H ILE 400 lone 5 75 - 6 - 3.9/56=4 QB TYR 52 - H ILE 100 lone 5 75 - 6 - 3.9/56=4 QB TYR 52 - H TRP 372 lone 5 89 - 5 - 3.9/56=2 QB TYR 52 - H TRP 72 lone 4 89 - 5 - 3.9/56=2 HD3 ARG 78 - H TRP 372 lone 4 100 - 4 - HD3 ARG 78 - H TRP 72 lone 4 100 - 4 - QB TYR 52 - H ARG 403 lone 3 80 - 4 - 3.9/56=2 QB TYR 52 - H ARG 103 lone 3 80 - 3 - 3.9/56=2 HD3 ARG 78 - H ILE 400 lone 1 89 - 2 - HD3 ARG 78 - H ILE 100 lone 1 89 - 2 - HD3 ARG 78 - H ARG 403 lone 1 94 - 1 - HD3 ARG 78 - H ARG 103 lone 1 94 - 1 - HB2 ASP 37 - H TRP 72 lone 0 71 - 0 - HB2 ASP 37 - H TRP 372 lone 0 71 - 0 - HB2 ASP 37 - H ILE 400 lone 0 58 - 0 - HB2 ASP 37 - H ILE 100 lone 0 58 - 0 - HB2 ASP 37 - H ARG 403 lone 0 63 - 0 - HB2 ASP 37 - H ARG 103 lone 0 63 - 0 - Peak 229 from n15no.peaks (3.33, 7.34, 117.18 ppm; 3.36 A): 4 out of 12 assignments used, quality = 0.92: HB2 TRP 72 + H TRP 72 OK 76 100 - 76 - 3.9=62, 1.8/228=12, 4.2/315=7, 122/6.0=4...(13) HB2 TRP 72 + H TRP 372 OK 58 100 - 58 - 1.8/228=10, 228/3.0=8, 232/3.9=7, 3.0/227=7...(18) QD ARG 123 + H ILE 100 OK 11 90 - 12 - 2729/4.9=5, 4023/4.0=1 QD ARG 123 + H ILE 400 OK 11 90 - 12 - 2729/5.0=5, 4023/3.9=1 HB2 TRP 72 - H ILE 400 poor 10 89 - 11 - 1.8/228=2, 2645=1, 2729/5.0=1, 3.0/227=1 HB2 TRP 72 - H ILE 100 poor 10 89 - 11 - 1.8/228=1, 2729/4.9=1, 2645=1, 3.0/227=1 HB2 TRP 72 - H ARG 403 lone 9 94 - 10 - 1.8/228=2, 2645=1, 4.2/315=1, 3.0/227=1 HB2 TRP 72 - H ARG 103 lone 9 94 - 10 - 1.8/228=2, 4.2/315=1, 3.0/227=1, 2645=1 QD ARG 123 - H ARG 403 lone 6 94 - 6 - QD ARG 123 - H ARG 103 lone 6 94 - 6 - QD ARG 123 - H TRP 372 lone 4 100 - 4 - QD ARG 123 - H TRP 72 lone 4 100 - 4 - Peak 230 from n15no.peaks (8.07, 7.36, 117.12 ppm; 3.12 A): 8 out of 18 assignments used, quality = 0.94: H ALA 102 + H ARG 103 OK 52 98 - 54 - 4.6=31, 1210/3.7=12, 3.6/244=3, ~3558=2...(12) H ALA 102 + H ILE 400 OK 44 96 - 46 - 458=8, 3.6/244=4, 2.9/242=3, 3497/3.0=3...(20) H ALA 102 + H ARG 403 OK 40 98 - 42 - 458=7, 1210/3.6=6, 1593/3.6=4, 2.9/242=4...(16) H ALA 102 + H ILE 100 OK 37 96 - 39 - 458=7, 3497/3.0=4, 457/4.7=4, 3.6/244=3...(14) H GLY 106 + H ARG 403 OK 12 99 - 12 - 1593/3.6=2, 4.5/495=2, 5.2/3583=1, 1795/3.6=1 H GLY 106 + H ARG 103 OK 12 99 - 12 - 1593/3.6=2, 4.5/495=2, 5.2/3583=2, 1795/3.7=1 H GLY 106 + H ILE 400 OK 11 97 - 11 - 3497/3.0=1, 4.5/495=1, 5.2/3583=1, 3525/5.7=1 H GLY 106 + H ILE 100 OK 10 97 - 11 - 3497/3.0=1, 4.5/495=1, 5.2/3583=1 H ALA 102 - H TRP 372 lone 7 91 - 8 - 458=1 H ALA 102 - H TRP 72 lone 7 91 - 7 - 458=1 H LEU 84 - H TRP 372 lone 3 63 - 5 - 1082/7.2=1, 137/5.9=1 H LEU 84 - H TRP 72 lone 3 63 - 4 - 1082/7.3=1, 137/6.0=1 H GLY 106 - H TRP 372 lone 2 93 - 2 - H GLY 106 - H TRP 72 lone 2 93 - 2 - H LEU 84 - H ILE 400 lone 1 68 - 1 - H LEU 84 - H ILE 100 lone 1 68 - 1 - H LEU 84 - H ARG 103 lone 1 71 - 1 - H LEU 84 - H ARG 403 lone 1 71 - 1 - Peak 231 from n15no.peaks (8.51, 7.36, 117.18 ppm; 2.87 A): 6 out of 36 assignments used, quality = 0.89: H GLN 101 + H ILE 100 OK 48 95 - 51 - 4.7=24, 474/3.0=5, 3494/4.0=4, 2.9/244=3...(15) H GLN 101 + H ILE 400 OK 45 95 - 48 - 454=7, 2.9/244=3, 474/3.0=3, 3494/3.9=3...(22) H GLN 101 + H ARG 403 OK 30 92 - 33 - 454=4, 467/4.6=3, 2.9/244=3, 1793/3.6=3...(13) H GLN 101 + H ARG 103 OK 26 92 - 29 - 454=4, 467/4.6=3, 2.9/244=3, 1793/3.7=3...(11) H LEU 89 + H ILE 400 OK 13 100 - 13 - 454=2, 1677/4.0=1, 3494/3.9=1 H LEU 89 + H ILE 100 OK 12 100 - 12 - 454=1, 1677/4.0=1 H LEU 68 - H ILE 400 lone 7 100 - 7 - H LEU 68 - H ILE 100 lone 7 100 - 7 - H LEU 89 - H ARG 403 lone 6 99 - 6 - H GLN 101 - H TRP 372 lone 6 81 - 7 - H LEU 89 - H ARG 103 lone 5 99 - 6 - H LEU 68 - H ARG 403 lone 5 98 - 5 - H ALA 116 - H ILE 400 lone 5 100 - 5 - H GLN 101 - H TRP 72 lone 5 81 - 6 - H ALA 116 - H ILE 100 lone 5 100 - 5 - H LEU 68 - H ARG 103 lone 5 98 - 5 - H LEU 68 - H TRP 372 lone 5 90 - 5 - 5.8/247=1 H LEU 68 - H TRP 72 lone 5 90 - 5 - 5.8/247=1 H GLN 59 - H ILE 400 lone 4 83 - 5 - H GLN 59 - H ILE 100 lone 4 83 - 5 - H ALA 116 - H ARG 403 lone 3 98 - 3 - H ALA 116 - H ARG 103 lone 3 98 - 3 - H LEU 89 - H TRP 372 lone 3 90 - 3 - H LEU 89 - H TRP 72 lone 3 90 - 3 - H GLY 127 - H ILE 400 lone 2 83 - 3 - H GLY 127 - H ILE 100 lone 2 83 - 3 - H GLN 59 - H ARG 103 lone 2 79 - 3 - H GLN 59 - H ARG 403 lone 2 79 - 3 - H ALA 116 - H TRP 372 lone 2 90 - 2 - H ALA 116 - H TRP 72 lone 1 90 - 2 - H GLN 59 - H TRP 372 lone 1 69 - 1 - H GLY 127 - H ARG 403 lone 1 79 - 1 - H GLY 127 - H ARG 103 lone 1 79 - 1 - H GLN 59 - H TRP 72 lone 1 69 - 1 - H GLY 127 - H TRP 372 lone 0 69 - 0 - H GLY 127 - H TRP 72 lone 0 69 - 0 - Peak 232 from n15no.peaks (0.89, 7.36, 117.18 ppm; 2.95 A): 4 out of 72 assignments used, quality = 0.97: QG2 ILE 100 + H ILE 100 OK 67 98 - 68 - 4.0=40, 1617/3.0=10, 2.1/3495=6, 3.2/233=5...(17) QD1 ILE 100 + H ILE 100 OK 58 97 - 60 - 4.9=22, 2732/3.0=7, 2.1/233=7, 2.1/237=5...(17) QG2 ILE 100 + H ILE 400 OK 55 98 - 56 - 1617/3.0=7, 2.1/3495=5, 3.2/233=5, 1674=4...(26) QD1 ILE 100 + H ILE 400 OK 55 97 - 57 - 2732/3.0=6, 2.1/233=6, 2.1/237=5, 3488=4...(23) QQG VAL 104 - H ARG 103 OK 37 81 - 45 - 5.6=15, 2.9/486=5, 3593/3.7=5, 4.8/3568=3...(16) QQG VAL 104 - H ARG 403 OK 31 81 - 38 - 3593/3.6=4, 2.9/486=4, 3578/2.9=2, 3582/4.6=2...(17) QG2 ILE 100 - H ARG 403 OK 31 96 - 33 - 2.1/3495=3, 1674=2, 3.2/3496=2, 3.2/233=2...(12) QG2 ILE 100 - H ARG 103 OK 29 96 - 31 - 2.1/3495=2, 1674=2, 3.2/3496=2, 3.2/233=2...(14) QD1 ILE 100 - H ARG 403 OK 29 94 - 31 - 2.1/233=3, 3488=3, 3.2/3495=2, 2.1/237=2...(10) QD1 ILE 100 - H ARG 103 OK 27 94 - 29 - 2.1/233=3, 3488=2, 3.2/3495=2, 2.1/237=2...(11) QQG VAL 104 - H ILE 400 OK 24 85 - 28 - 2.9/486=3, 3597/5.7=2, ~737=2, 3.6/495=2...(10) QQG VAL 104 - H ILE 100 OK 22 85 - 26 - 2.9/486=3, ~737=2, 3583=2, 425/3.0=2...(11) QD2 LEU 86 - H ARG 103 OK 12 99 - 12 - 827/3.0=1 QD2 LEU 86 - H ARG 403 OK 11 99 - 12 - 827/2.9=1 HB3 LEU 96 - H ILE 400 OK 10 60 - 17 - 3.2/284=3, 3.2/234=2, 3335/5.7=2, 428/3.9=1 HB3 LEU 96 - H ILE 100 poor 10 60 - 16 - 3.2/284=3, 3.2/234=2, 3335/6.4=1, 428/4.0=1 QD1 LEU 122 - H ARG 403 poor 9 75 - 12 - 3994=2, 4007/5.3=1 QD1 ILE 100 - H TRP 372 poor 9 84 - 10 - 2729/3.9=1 QD1 LEU 122 - H ARG 103 poor 9 75 - 12 - 3994=2, 4007/5.1=1 QD1 ILE 100 - H TRP 72 poor 9 84 - 10 - 2729/3.9=1 QG2 ILE 100 - H TRP 372 lone 8 86 - 9 - QD2 LEU 122 - H ARG 403 poor 8 73 - 11 - 2.1/3994=2 QG2 ILE 100 - H TRP 72 lone 8 86 - 9 - QD2 LEU 122 - H ARG 103 poor 8 73 - 11 - 2.1/3994=2 QG1 VAL 88 - H ILE 400 lone 7 90 - 7 - QG1 VAL 88 - H ILE 100 lone 7 90 - 7 - QD2 LEU 86 - H TRP 372 lone 6 90 - 7 - 224/5.6=1, 2.1/3081=1, 3079/4.6=1 QD1 LEU 122 - H ILE 100 lone 6 78 - 8 - 3994=1 QD1 LEU 122 - H ILE 400 lone 6 78 - 8 - 3994=1 QD2 LEU 86 - H TRP 72 lone 6 90 - 7 - 2.1/3081=1, 224/5.9=1, 3079/4.5=1 QD2 LEU 122 - H ILE 100 lone 6 76 - 8 - 2.1/3994=2 QD2 LEU 122 - H ILE 400 lone 6 76 - 8 - 2.1/3994=2 QD2 LEU 118 - H ARG 403 lone 6 70 - 8 - 887/2.9=1 QD2 LEU 118 - H ARG 103 lone 5 70 - 8 - 887/3.0=1 HB3 LEU 96 - H ARG 103 lone 5 57 - 9 - 3.2/284=2, 3.2/234=2, 3335/6.5=1 QG2 VAL 77 - H ILE 400 lone 5 100 - 5 - QD2 LEU 86 - H ILE 400 lone 5 100 - 5 - HB3 LEU 96 - H ARG 403 lone 5 57 - 8 - 3.2/284=2, 3.2/234=2 QD2 LEU 86 - H ILE 100 lone 5 100 - 4 - QG2 VAL 77 - H ILE 100 lone 4 100 - 4 - QG2 VAL 77 - H ARG 403 lone 4 98 - 4 - QG2 VAL 77 - H ARG 103 lone 4 98 - 4 - ?HB3 LEU 73 - H ARG 103 lone 4 98 - 4 - ?HB3 LEU 73 - H ARG 403 lone 4 98 - 4 - QQG VAL 104 - H TRP 372 lone 4 71 - 5 - QQG VAL 104 - H TRP 72 lone 3 71 - 5 - QG1 VAL 77 - H ILE 400 lone 3 96 - 3 - QG1 VAL 77 - H ILE 100 lone 3 96 - 3 - QG1 VAL 88 - H ARG 403 lone 3 87 - 3 - QG1 VAL 88 - H ARG 103 lone 3 87 - 3 - QG1 VAL 77 - H ARG 403 lone 3 93 - 3 - QG1 VAL 77 - H ARG 103 lone 3 93 - 3 - QG2 VAL 77 - H TRP 372 lone 3 89 - 3 - 1739/7.4=1 ?HB3 LEU 73 - H ILE 400 lone 3 100 - 2 - QG2 VAL 77 - H TRP 72 lone 3 89 - 3 - ?HB3 LEU 73 - H ILE 100 lone 2 100 - 2 - QG1 VAL 88 - H TRP 372 lone 2 77 - 3 - QG1 VAL 88 - H TRP 72 lone 2 77 - 2 - QD2 LEU 118 - H ILE 400 lone 1 73 - 2 - QD2 LEU 118 - H TRP 72 lone 1 60 - 2 - QD2 LEU 118 - H ILE 100 lone 1 73 - 2 - QD2 LEU 118 - H TRP 372 lone 1 60 - 2 - HB3 LEU 96 - H TRP 372 lone 1 49 - 3 - HB3 LEU 96 - H TRP 72 lone 1 49 - 3 - QD1 LEU 122 - H TRP 72 lone 1 65 - 2 - QD2 LEU 122 - H TRP 72 lone 1 63 - 2 - ?HB3 LEU 73 - H TRP 372 lone 1 89 - 1 - QD1 LEU 122 - H TRP 372 lone 1 65 - 2 - ?HB3 LEU 73 - H TRP 72 lone 1 89 - 1 - QD2 LEU 122 - H TRP 372 lone 1 63 - 2 - QG1 VAL 77 - H TRP 372 lone 1 83 - 1 - QG1 VAL 77 - H TRP 72 lone 1 83 - 1 - Peak 233 from n15no.peaks (1.16, 7.36, 117.18 ppm; 3.49 A): 3 out of 18 assignments used, quality = 0.95: HG13 ILE 100 + H ILE 100 OK 77 100 - 77 - 4.5=45, 424/3.0=11, 1.8/237=8, 2.9/3495=7...(17) HG13 ILE 100 + H ILE 400 OK 70 100 - 70 - 424/3.0=9, 3490=8, 430/3.9=7, 1.8/237=7...(28) HG13 ILE 100 + H ARG 403 OK 32 98 - 33 - 3490=4, 2.1/3488=4, 2.9/3495=3, 1.8/3492=3...(12) HG13 ILE 100 - H ARG 103 OK 29 98 - 30 - 3490=3, 2.1/3488=3, 2.9/3495=3, 1.8/3492=3...(11) HG3 LYS 80 - H ILE 400 OK 18 99 - 18 - 2890=7, 2891/4.6=3, 424/3.0=2, 2882/4.2=2 HG3 LYS 80 - H ILE 100 OK 17 99 - 17 - 2890=7, 2891/4.7=3, 424/3.0=2, 2882/4.3=2...(6) HG13 ILE 100 - H TRP 372 lone 9 90 - 9 - 2.1/3488=1 HG13 ILE 100 - H TRP 72 lone 8 90 - 9 - 2.1/3488=1 HG3 LYS 80 - H ARG 403 lone 4 97 - 4 - 2890=2, 2891/7.5=1 HG3 LYS 80 - H ARG 103 lone 4 97 - 4 - 2890=1 ?HB3 LEU 73 - H ILE 400 lone 2 97 - 2 - ?HB3 LEU 73 - H ILE 100 lone 2 97 - 2 - HG3 LYS 80 - H TRP 372 lone 1 89 - 1 - HG3 LYS 80 - H TRP 72 lone 1 89 - 1 - ?HB3 LEU 73 - H ARG 403 lone 1 95 - 1 - ?HB3 LEU 73 - H ARG 103 lone 0 95 - 0 - ?HB3 LEU 73 - H TRP 372 lone 0 85 - 0 - ?HB3 LEU 73 - H TRP 72 lone 0 85 - 0 - Peak 234 from n15no.peaks (0.56, 7.36, 117.18 ppm; 4.55 A): 4 out of 12 assignments used, quality = 0.97: QD1 LEU 96 + H ILE 400 OK 63 92 - 68 - 1609/4.0=14, 3331/5.7=10, 2.1/284=9, 3463/3.9=9...(24) QD1 LEU 96 + H ILE 100 OK 62 92 - 68 - 1609/4.0=13, 2.1/284=9, 3463/4.0=9, 3331/6.4=7...(24) QD1 LEU 96 + H ARG 403 OK 51 89 - 58 - 3591/5.4=8, 725/4.6=8, 1212/4.6=6, 3331/6.9=6...(19) QD1 LEU 96 + H ARG 103 OK 50 89 - 57 - 3591/5.6=8, 725/4.7=8, 3331/6.5=7, 1212/4.6=6...(18) ?HB3 LEU 73 - H ILE 400 OK 32 78 - 41 - 1609/4.0=6, 3463/3.9=5, 1140/4.6=5, 3500/5.7=4...(11) ?HB3 LEU 73 - H ILE 100 OK 31 78 - 40 - 1609/4.0=5, 3463/4.0=5, 3468/4.5=4, 1140/4.7=4...(11) ?HB3 LEU 73 - H ARG 403 OK 28 75 - 38 - 1212/4.6=6, 3591/5.4=5, 725/4.6=5, 3500/6.9=3...(13) ?HB3 LEU 73 - H ARG 103 OK 27 75 - 37 - 1212/4.6=6, 3591/5.6=5, 725/4.7=5, 3500/6.5=3...(12) QD1 LEU 96 - H TRP 372 poor 9 78 - 12 - 2.1/284=2, 3325/6.4=1 QD1 LEU 96 - H TRP 72 poor 9 78 - 12 - 2.1/284=2, 3325/6.3=1 ?HB3 LEU 73 - H TRP 372 lone 2 65 - 3 - ?HB3 LEU 73 - H TRP 72 lone 2 65 - 3 - Peak 235 from n15no.peaks (1.82, 7.36, 117.18 ppm; 2.88 A): 5 out of 72 assignments used, quality = 0.94: HB ILE 100 + H ILE 100 OK 64 100 - 64 - 4.0=38, 2.9/233=5, 2.1/1674=4, 2.9/237=4...(17) HB ILE 100 + H ILE 400 OK 53 100 - 53 - 3495=6, 426/3.0=5, 2.9/233=5, 2.9/237=4...(25) HG2 ARG 103 + H ARG 103 OK 41 87 - 47 - 4.8=21, 448/4.0=7, 3.0/3566=5, 1.8/3562=5...(12) HB ILE 100 + H ARG 403 OK 27 99 - 28 - 3495=3, 3.0/238=2, 2.9/233=2, 2.1/1674=2...(10) HB ILE 100 + H ARG 103 OK 25 99 - 26 - 3495=3, 3.0/238=2, 3460/6.5=2, 2.9/233=2...(10) HG2 ARG 103 - H ARG 403 OK 24 87 - 28 - 3.0/3568=3, 1.8/3562=3, 3.0/3566=2, 2.5/3560=2...(15) HG2 ARG 103 - H ILE 400 OK 21 90 - 23 - 1.8/3562=2, 3.0/3568=2, 3548/3.0=2, 2.5/3560=2...(9) HG2 ARG 103 - H ILE 100 OK 20 90 - 22 - 1.8/3562=2, 3.0/3568=2, 3548/3.0=2, 3.0/3566=2...(9) HG LEU 86 - H ARG 103 lone 8 94 - 9 - HG LEU 86 - H ARG 403 lone 8 94 - 9 - HG2 ARG 123 - H ILE 100 lone 7 100 - 7 - HG2 ARG 123 - H ILE 400 lone 7 100 - 7 - HB3 ARG 74 - H TRP 72 lone 7 71 - 10 - 4.0/291=2, 8.9/229=1, 8.9/228=1, 3.0/2671=1 HB3 ARG 74 - H ILE 400 lone 6 85 - 8 - HB3 ARG 74 - H TRP 372 lone 6 71 - 9 - 4.0/291=2, 3.0/2671=1, 8.9/229=1 HB3 ARG 74 - H ILE 100 lone 6 85 - 8 - HB ILE 100 - H TRP 372 lone 6 90 - 7 - HG3 PRO 112 - H ILE 100 lone 6 100 - 6 - 3777/4.0=1 HG3 PRO 112 - H ILE 400 lone 6 100 - 6 - 3777/4.0=1 HB ILE 100 - H TRP 72 lone 6 90 - 6 - HG LEU 86 - H TRP 372 lone 4 84 - 5 - 3066/7.2=1, 2.1/3081=1 HG2 ARG 123 - H ARG 403 lone 4 98 - 4 - HG LEU 87 - H TRP 372 lone 4 87 - 5 - 3132/7.2=2 HG LEU 86 - H TRP 72 lone 4 84 - 5 - 3066/7.3=1, 2.1/3081=1 HG2 ARG 123 - H ARG 103 lone 4 98 - 4 - HG LEU 87 - H TRP 72 lone 4 87 - 5 - 3132/7.3=1 HB3 ARG 74 - H ARG 403 lone 4 81 - 5 - HG LEU 87 - H ILE 100 lone 4 99 - 4 - HG LEU 86 - H ILE 100 lone 4 97 - 4 - HG LEU 86 - H ILE 400 lone 4 97 - 4 - HG LEU 87 - H ILE 400 lone 3 99 - 4 - HB3 ARG 74 - H ARG 103 lone 3 81 - 4 - HB3 GLU 41 - H ILE 100 lone 3 81 - 4 - HB3 GLU 41 - H ILE 400 lone 3 81 - 4 - HG3 PRO 112 - H ARG 403 lone 3 98 - 3 - HG2 ARG 103 - H TRP 372 lone 3 77 - 3 - HG2 ARG 103 - H TRP 72 lone 2 77 - 3 - HG3 PRO 112 - H ARG 103 lone 2 98 - 2 - HG3 PRO 112 - H TRP 372 lone 2 89 - 2 - HG3 PRO 112 - H TRP 72 lone 2 89 - 2 - HG LEU 87 - H ARG 403 lone 2 96 - 2 - HG2 ARG 123 - H TRP 372 lone 2 89 - 2 - HG LEU 84 - H ILE 100 lone 2 100 - 2 - HG2 ARG 123 - H TRP 72 lone 2 89 - 2 - HG LEU 84 - H ILE 400 lone 2 100 - 2 - HG LEU 87 - H ARG 103 lone 2 96 - 2 - HG LEU 84 - H TRP 372 lone 2 90 - 2 - 2993/7.2=1 HG LEU 84 - H TRP 72 lone 2 90 - 2 - HB3 ARG 124 - H ILE 100 lone 1 87 - 2 - HB3 ARG 124 - H ILE 400 lone 1 87 - 1 - HG LEU 84 - H ARG 403 lone 1 99 - 1 - HB3 GLU 41 - H ARG 403 lone 1 77 - 1 - HG LEU 84 - H ARG 103 lone 1 99 - 1 - HB3 ARG 124 - H ARG 403 lone 1 83 - 1 - HG2 GLN 91 - H TRP 372 lone 1 67 - 1 - HB3 GLU 41 - H ARG 103 lone 1 77 - 1 - HB3 ARG 124 - H TRP 72 lone 1 73 - 1 - HB3 ARG 124 - H ARG 103 lone 1 83 - 1 - HB3 ARG 124 - H TRP 372 lone 1 73 - 1 - HB3 GLU 41 - H TRP 72 lone 1 67 - 1 - HG2 GLN 91 - H ILE 100 lone 1 81 - 1 - HG2 GLN 91 - H ILE 400 lone 1 81 - 1 - HB3 GLU 41 - H TRP 372 lone 1 67 - 1 - HB3 GLU 53 - H ILE 400 lone 1 68 - 1 - HB3 GLU 53 - H ILE 100 lone 1 68 - 1 - HG2 GLN 91 - H TRP 72 lone 1 67 - 1 - HG2 GLN 91 - H ARG 403 lone 1 77 - 1 - HG2 GLN 91 - H ARG 103 lone 1 77 - 1 - HB3 GLU 53 - H TRP 372 lone 1 56 - 1 - HB3 GLU 53 - H TRP 72 lone 1 56 - 1 - HB3 GLU 53 - H ARG 403 lone 0 65 - 1 - HB3 GLU 53 - H ARG 103 lone 0 65 - 1 - Peak 237 from n15no.peaks (1.58, 7.36, 117.18 ppm; 3.14 A): 4 out of 36 assignments used, quality = 0.93: HG12 ILE 100 + H ILE 100 OK 68 100 - 68 - 4.5=33, 3482/3.0=8, 1.8/233=8, 2.9/3495=6...(16) HG12 ILE 100 + H ILE 400 OK 61 100 - 61 - 1.8/233=7, 3482/3.0=7, 3492=6, 429/3.9=5...(25) HG12 ILE 100 + H ARG 403 OK 26 98 - 26 - 1.8/233=3, 2.1/3488=3, 3492=3, 2.9/3495=3...(8) HG12 ILE 100 + H ARG 103 OK 23 98 - 24 - 1.8/233=3, 2.1/3488=3, 3492=2, 2.9/3495=2...(8) QG ARG 74 - H TRP 372 OK 15 89 - 16 - 4.1/291=3, 286/4.5=2, 3.4/2671=2, 6.2/315=2...(6) QG ARG 74 - H TRP 72 OK 14 89 - 15 - 4.1/291=2, 286/4.6=2, 6.2/315=2, 3.4/2671=1...(7) QG ARG 74 - H ILE 400 OK 12 100 - 12 - 423/3.0=1, 429/3.9=1, 3.4/2671=1 QG ARG 74 - H ILE 100 OK 12 100 - 12 - 423/3.0=1, 429/4.0=1 QB ALA 43 - H TRP 372 OK 12 51 - 24 - 1632/3.0=8, 1652=4, ~693=3, 1630/3.9=3...(7) QB ALA 43 - H TRP 72 OK 11 51 - 22 - 1632/3.0=7, 1652=4, ~693=3, 1630/3.9=3...(7) HB3 LEU 122 - H ILE 400 OK 10 96 - 11 - 3.1/3994=2, 423/3.0=1, 429/3.9=1 HB3 LEU 122 - H ILE 100 OK 10 96 - 11 - 3.1/3994=2, 423/3.0=1, 429/4.0=1 HG12 ILE 100 - H TRP 372 lone 8 90 - 9 - HB3 LEU 122 - H ARG 403 lone 8 93 - 8 - 3.1/3994=2 HG12 ILE 100 - H TRP 72 lone 8 90 - 8 - HB3 LEU 122 - H ARG 103 lone 7 93 - 8 - 3.1/3994=2 QG ARG 74 - H ARG 403 lone 7 98 - 7 - QG ARG 66 - H ILE 400 lone 6 97 - 7 - QG ARG 66 - H ILE 100 lone 6 97 - 6 - QG ARG 74 - H ARG 103 lone 6 98 - 6 - QG ARG 66 - H TRP 372 lone 3 85 - 4 - 286/4.5=1 QG ARG 66 - H TRP 72 lone 3 85 - 3 - HB3 LEU 122 - H TRP 372 lone 2 83 - 3 - QG ARG 66 - H ARG 403 lone 2 95 - 2 - HB3 LEU 122 - H TRP 72 lone 2 83 - 2 - QG ARG 66 - H ARG 103 lone 2 95 - 2 - QB ALA 43 - H ILE 400 lone 1 63 - 2 - QB ALA 43 - H ILE 100 lone 1 63 - 2 - QB ALA 43 - H ARG 403 lone 1 60 - 1 - QB ALA 43 - H ARG 103 lone 1 60 - 1 - ?HB3 LEU 73 - H ILE 400 lone 0 51 - 0 - ?HB3 LEU 73 - H ILE 100 lone 0 51 - 0 - ?HB3 LEU 73 - H TRP 372 lone 0 41 - 1 - ?HB3 LEU 73 - H TRP 72 lone 0 41 - 0 - ?HB3 LEU 73 - H ARG 403 lone 0 48 - 0 - ?HB3 LEU 73 - H ARG 103 lone 0 48 - 0 - Peak 238 from n15no.peaks (4.01, 7.36, 117.18 ppm; 3.08 A): 2 out of 36 assignments used, quality = 1.00: HA ILE 100 + H ILE 100 OK 100 100 - 100 - 3.0=100 HA ILE 100 + H ILE 400 OK 53 100 - 53 - 3496=5, 1617/4.0=5, 426/3.9=5, 3.0/3495=4...(23) HA ILE 100 - H ARG 403 OK 35 98 - 36 - 3496=4, 737/4.6=3, 3497/4.6=3, 3.0/3495=2...(15) HA ILE 100 - H ARG 103 OK 33 98 - 34 - 3496=4, 3497/4.6=3, 737/4.7=3, 3.0/3495=2...(14) HD2 PRO 75 - H TRP 372 poor 10 78 - 12 - 4.8/291=2, 2707/4.6=2, 3.8/2671=1, 2706/7.4=1 HA ILE 100 - H TRP 372 poor 9 90 - 11 - 3462/6.6=2, 3496=1 HD2 PRO 75 - H TRP 72 poor 9 78 - 12 - 4.8/291=2, 2707/4.5=2, 2687/6.8=1, 3.8/2671=1 HA ILE 100 - H TRP 72 lone 9 90 - 10 - 3462/7.3=1 HD2 PRO 75 - H ILE 400 lone 8 92 - 9 - HD2 PRO 75 - H ILE 100 lone 8 92 - 9 - HD2 PRO 75 - H ARG 403 lone 5 89 - 5 - HD2 PRO 75 - H ARG 103 lone 5 89 - 5 - HA PHE 92 - H ILE 100 lone 4 78 - 5 - HA PHE 92 - H ILE 400 lone 4 78 - 5 - HA PHE 92 - H ARG 403 lone 3 75 - 4 - HA PHE 92 - H TRP 372 lone 3 65 - 4 - HA PHE 92 - H ARG 103 lone 3 75 - 4 - HA PHE 92 - H TRP 72 lone 3 65 - 4 - HA GLU 90 - H ILE 400 lone 2 76 - 3 - HA GLU 90 - H ILE 100 lone 2 76 - 3 - HB3 SER 79 - H ILE 400 lone 2 87 - 2 - HB3 SER 79 - H ILE 100 lone 2 87 - 2 - HB3 SER 111 - H ILE 400 lone 2 81 - 2 - HB3 SER 111 - H ILE 100 lone 2 81 - 2 - HB3 SER 111 - H ARG 403 lone 1 77 - 2 - HA GLU 90 - H TRP 372 lone 1 63 - 2 - HB3 SER 111 - H ARG 103 lone 1 77 - 2 - HA GLU 90 - H TRP 72 lone 1 63 - 2 - HA GLU 90 - H ARG 403 lone 1 73 - 1 - HA GLU 90 - H ARG 103 lone 1 73 - 1 - HB3 SER 79 - H TRP 372 lone 1 73 - 1 - HB3 SER 79 - H ARG 403 lone 1 83 - 1 - HB3 SER 79 - H TRP 72 lone 1 73 - 1 - HB3 SER 79 - H ARG 103 lone 1 83 - 1 - HB3 SER 111 - H TRP 372 lone 1 67 - 1 - HB3 SER 111 - H TRP 72 lone 1 67 - 1 - Peak 239 from n15no.peaks (4.17, 7.36, 117.12 ppm; 2.92 A): 2 out of 42 assignments used, quality = 0.96: HA ARG 103 + H ARG 103 OK 90 92 - 98 - 3.0=97, 3.0/3568=6, 3.0/3566=5, 3558/3.7=4...(11) HA GLU 99 + H ILE 100 OK 59 87 - 68 - 3.6=55, 3.0/224=6, 2.5/3453=6, 1411/4.3=4...(8) HA ARG 103 - H ARG 403 OK 33 92 - 36 - 3536=3, 3.0/3568=3, 3558/3.6=3, 3.6/486=3...(18) HA PRO 98 - H ILE 400 OK 32 97 - 33 - 3.6/224=4, 3439/4.7=3, 3438/4.6=3, 3433/5.7=2...(12) HA GLU 99 - H ILE 400 OK 30 87 - 35 - 3.0/224=5, 2.5/3453=4, 2030/4.7=3, 2031=3...(11) HA PRO 98 - H ILE 100 OK 29 97 - 30 - 6.9=8, 3.6/224=5, 5.2/3453=3, 3438/4.7=2...(10) HA PRO 98 - H ARG 403 OK 26 99 - 26 - 3448/3.6=4, 3437/4.6=3, 3.6/224=2, 3435=2...(7) HA PRO 98 - H ARG 103 OK 25 99 - 25 - 3448/3.7=3, 3437/4.6=3, 3.6/224=2, 3433/6.5=2 HA ARG 103 - H ILE 400 OK 21 89 - 24 - 3.0/3568=2, 3.6/486=2, 3536=2, 3.0/3566=2...(9) HA ARG 103 - H ILE 100 OK 20 89 - 23 - 3.0/3568=2, 3.6/486=2, 3536=2, 3.0/3566=2...(9) HA GLU 99 - H ARG 403 OK 17 90 - 19 - 3.0/224=2, 2.5/3453=2, 2031=2, 2033/4.6=2...(6) HA GLU 99 - H ARG 103 OK 16 90 - 18 - 3.0/224=2, 2031=2, 2.5/3453=2, 2033/4.6=1 HA LEU 86 - H ARG 103 lone 7 76 - 9 - HA LEU 86 - H ARG 403 lone 7 76 - 9 - HA ARG 103 - H TRP 72 lone 5 84 - 6 - HA ARG 103 - H TRP 372 lone 5 84 - 6 - HA LEU 118 - H ARG 403 lone 4 71 - 6 - HA LEU 118 - H ARG 103 lone 4 71 - 6 - HA PRO 98 - H TRP 372 lone 3 93 - 3 - HA PRO 98 - H TRP 72 lone 3 93 - 3 - HA GLU 99 - H TRP 372 lone 3 82 - 3 - HA GLU 99 - H TRP 72 lone 3 82 - 3 - HA LEU 86 - H TRP 372 lone 3 68 - 4 - 3.6/3081=1 HA LEU 86 - H TRP 72 lone 3 68 - 4 - 3.6/3081=1 HA LEU 86 - H ILE 400 lone 2 73 - 3 - HA LEU 86 - H ILE 100 lone 2 73 - 3 - HA PHE 50 - H ILE 400 lone 2 65 - 3 - HA PHE 50 - H ILE 100 lone 2 65 - 3 - HA GLU 76 - H ARG 403 lone 1 68 - 2 - HA GLU 76 - H ARG 103 lone 1 68 - 2 - HA PHE 50 - H ARG 403 lone 1 68 - 2 - HA PHE 50 - H ARG 103 lone 1 68 - 2 - HA LEU 118 - H ILE 400 lone 1 68 - 1 - HA GLU 76 - H ILE 400 lone 1 65 - 1 - HA LEU 118 - H ILE 100 lone 1 68 - 1 - HA GLU 76 - H ILE 100 lone 1 65 - 1 - HA LEU 118 - H TRP 372 lone 1 63 - 1 - HA GLU 76 - H TRP 372 lone 1 60 - 1 - HA GLU 76 - H TRP 72 lone 1 60 - 1 - HA LEU 118 - H TRP 72 lone 1 63 - 1 - HA PHE 50 - H TRP 372 lone 0 60 - 1 - HA PHE 50 - H TRP 72 lone 0 60 - 1 - Peak 240 from n15no.peaks (3.24, 7.36, 117.12 ppm; 3.41 A): 5 out of 42 assignments used, quality = 0.95: QD ARG 103 + H ARG 103 OK 60 99 - 60 - 5.1=30, 3.3/3568=8, 3552/3.0=7, 3.3/3566=6...(14) QD ARG 103 + H ARG 403 OK 42 99 - 42 - 3.3/3568=4, 3552/2.9=4, 3560=4, 449/4.0=3...(22) HA LEU 73 + H TRP 372 OK 41 95 - 44 - 3.0/315=7, ~317=4, 4.0/1341=4, 3.6/291=4...(20) HA LEU 73 + H TRP 72 OK 40 95 - 42 - 6.3=15, 3.0/315=8, 4.0/1341=4, 3.6/291=4...(12) HD3 PRO 97 + H ILE 400 OK 37 99 - 38 - 3378/3.9=4, 1614/4.0=4, 2728/5.0=3, 3.0/3416=3...(16) HD3 PRO 97 - H ILE 100 OK 36 99 - 36 - 1614/4.0=4, 3378/4.0=4, 2728/4.9=3, 3.0/3416=3...(15) QD ARG 103 - H ILE 400 OK 35 97 - 36 - 3551/3.0=5, 3560=3, 3.3/3568=3, 2.5/3562=3...(15) QD ARG 103 - H ILE 100 OK 34 97 - 35 - 3551/3.0=5, 3560=3, 3.3/3568=3, 2.5/3562=3...(15) HA LEU 73 - H ILE 400 OK 21 98 - 21 - ~3462=3, 3.0/234=1, 1614/4.0=1, 3459/3.9=1...(10) HA LEU 73 - H ILE 100 OK 20 98 - 20 - ~3462=2, 3.0/234=1, 1614/4.0=1, 3459/4.0=1...(10) HD2 ARG 70 - H TRP 372 OK 19 90 - 22 - 2592/3.6=2, 2606/7.4=2, 2578/6.9=2, 6.6/225=2...(9) HD3 PRO 97 - H ARG 403 OK 19 100 - 19 - 5.3/284=2, 3.0/3416=1, 5.3/234=1, 2.3/3419=1...(6) HD3 PRO 97 - H ARG 103 OK 18 100 - 18 - 5.3/284=2, 3.0/3416=1, 5.3/234=1, 2.3/3419=1...(6) HA LEU 73 - H ARG 403 OK 16 100 - 16 - 3.0/315=2, 3.0/234=1, 449/4.0=1 HA LEU 73 - H ARG 103 OK 16 100 - 16 - 3.0/315=2, 3.0/234=1 HD2 ARG 70 - H TRP 72 OK 16 90 - 18 - 2592/3.6=2, 2578/6.8=2, 6.6/225=2, 2606/7.5=2...(8) QD ARG 103 - H TRP 372 lone 8 93 - 8 - HD3 PRO 97 - H TRP 372 lone 8 95 - 8 - QD ARG 103 - H TRP 72 lone 8 93 - 8 - HD2 ARG 70 - H ARG 403 lone 8 97 - 8 - HD3 PRO 97 - H TRP 72 lone 7 95 - 8 - HD2 ARG 70 - H ARG 103 lone 7 97 - 8 - HD2 ARG 70 - H ILE 400 lone 7 95 - 8 - HD2 ARG 70 - H ILE 100 lone 7 95 - 7 - QD ARG 46 - H ARG 403 lone 4 90 - 4 - QD ARG 46 - H ARG 103 lone 4 90 - 4 - QD ARG 124 - H ILE 400 lone 3 85 - 4 - HB2 PHE 50 - H ILE 400 lone 3 77 - 4 - QD ARG 124 - H ILE 100 lone 3 85 - 3 - HB2 PHE 50 - H ILE 100 lone 3 77 - 4 - HB2 PHE 50 - H ARG 403 lone 3 81 - 3 - HB2 PHE 50 - H TRP 372 lone 3 72 - 4 - HB2 PHE 50 - H ARG 103 lone 3 81 - 3 - QD ARG 46 - H ILE 400 lone 2 87 - 3 - QD ARG 46 - H ILE 100 lone 2 87 - 3 - HB2 PHE 50 - H TRP 72 lone 2 72 - 3 - QD ARG 124 - H ARG 403 lone 2 89 - 2 - QD ARG 124 - H ARG 103 lone 2 89 - 2 - QD ARG 46 - H TRP 372 lone 2 82 - 2 - QD ARG 46 - H TRP 72 lone 2 82 - 2 - QD ARG 124 - H TRP 372 lone 1 80 - 1 - QD ARG 124 - H TRP 72 lone 1 80 - 1 - Peak 241 from n15no.peaks (1.95, 7.36, 117.12 ppm; 2.77 A): 9 out of 78 assignments used, quality = 0.85: HB3 GLN 101 + H ILE 400 OK 28 99 - 28 - 3.0/244=3, 1.8/3532=3, 3516/5.7=2, 4.1/231=2...(12) HB3 GLN 101 + H ILE 100 OK 26 99 - 26 - 6.9=6, 3.0/244=3, 1.8/3532=3, 3531/4.7=2...(9) HB3 GLN 101 + H ARG 403 OK 24 100 - 24 - 3.0/244=3, 3530/4.6=3, 1.8/3532=2, 3529=2...(10) HB3 GLN 101 + H ARG 103 OK 20 100 - 21 - 3530/4.6=3, 3.0/244=3, 1.8/3532=2, 3529=2...(8) HB VAL 104 + H ARG 103 OK 18 95 - 19 - 4.0/486=3, 1.9/3583=2, ~3578=2, 3.0/3572=2...(7) HB VAL 104 + H ARG 403 OK 16 95 - 17 - 4.0/486=2, 1.9/3583=2, 3576/4.6=2, 4.4/495=1...(6) QB ARG 70 + H TRP 72 OK 14 60 - 24 - 6.2=9, 4.0/225=4, 2581/8.0=3, 5.1/247=2...(9) HB VAL 104 + H ILE 400 OK 12 92 - 14 - 4.0/486=2, 1.9/3583=2, 3598/5.7=1, 3.0/3572=1...(6) HB VAL 104 + H ILE 100 OK 12 92 - 13 - 4.0/486=2, 1.9/3583=2, 3.0/3572=1, 3455/3.0=1 QB ARG 70 - H TRP 372 poor 9 60 - 16 - 4.0/225=3, 5.1/247=2, 2581/8.3=2, 2098/4.5=1...(6) HG LEU 122 - H ARG 403 lone 6 87 - 7 - 2.1/3994=2, 4004/2.9=1 HG LEU 122 - H ARG 103 lone 6 87 - 7 - 2.1/3994=2, 4004/3.0=1 HG LEU 118 - H ARG 403 lone 5 87 - 5 - HG LEU 118 - H ARG 103 lone 5 87 - 5 - HG LEU 122 - H ILE 100 lone 4 83 - 5 - 2.1/3994=1 QB ARG 123 - H ILE 400 lone 4 77 - 6 - QB ARG 123 - H ILE 100 lone 4 77 - 6 - HG LEU 122 - H ILE 400 lone 4 83 - 5 - 2.1/3994=1 HB3 GLN 101 - H TRP 372 lone 4 95 - 4 - QB ARG 70 - H ARG 403 lone 4 68 - 6 - QB ARG 70 - H ARG 103 lone 4 68 - 5 - HB2 LEU 65 - H TRP 372 lone 4 93 - 4 - HB3 GLN 101 - H TRP 72 lone 4 95 - 4 - HB2 LEU 65 - H TRP 72 lone 3 93 - 4 - QB ARG 70 - H ILE 400 lone 3 65 - 5 - QB ARG 70 - H ILE 100 lone 3 65 - 5 - QB ARG 123 - H ARG 403 lone 3 81 - 3 - HB2 LEU 65 - H ILE 400 lone 3 97 - 3 - HB2 LEU 65 - H ILE 100 lone 3 97 - 3 - QB ARG 123 - H ARG 103 lone 3 81 - 3 - HB VAL 104 - H TRP 372 lone 2 87 - 3 - HB VAL 104 - H TRP 72 lone 2 87 - 3 - HB3 GLU 125 - H ILE 400 lone 2 85 - 2 - HB2 LEU 65 - H ARG 403 lone 2 99 - 2 - HB2 LEU 65 - H ARG 103 lone 2 99 - 2 - HB3 GLU 125 - H ILE 100 lone 2 85 - 2 - HB3 GLU 125 - H ARG 103 lone 1 89 - 1 - HB3 GLU 125 - H ARG 403 lone 1 89 - 1 - HB2 GLU 53 - H TRP 372 lone 1 72 - 2 - QB ARG 123 - H TRP 372 lone 1 72 - 2 - HB2 GLU 53 - H TRP 72 lone 1 72 - 2 - QB ARG 123 - H TRP 72 lone 1 72 - 2 - HG LEU 122 - H TRP 72 lone 1 78 - 1 - HB2 LEU 93 - H TRP 372 lone 1 70 - 2 - HB2 LEU 93 - H ILE 400 lone 1 75 - 1 - HB2 LEU 93 - H ILE 100 lone 1 75 - 1 - HB2 LEU 93 - H TRP 72 lone 1 70 - 1 - HG LEU 122 - H TRP 372 lone 1 78 - 1 - HB2 LEU 93 - H ARG 403 lone 1 78 - 1 - HB2 LEU 93 - H ARG 103 lone 1 78 - 1 - HG LEU 118 - H ILE 400 lone 1 83 - 1 - HB3 PRO 126 - H ILE 400 lone 1 57 - 1 - HG LEU 118 - H ILE 100 lone 1 83 - 1 - QB ARG 46 - H ARG 403 lone 1 63 - 1 - QB ARG 46 - H ARG 103 lone 1 63 - 1 - QB ARG 46 - H TRP 72 lone 1 55 - 1 - QB ARG 46 - H TRP 372 lone 1 55 - 1 - HB3 PRO 126 - H ILE 100 lone 1 57 - 1 - HB3 GLU 81 - H ILE 400 lone 1 92 - 1 - HB3 GLU 81 - H ILE 100 lone 1 92 - 1 - QB ARG 46 - H ILE 400 lone 1 60 - 1 - QB ARG 46 - H ILE 100 lone 1 60 - 1 - HB2 GLU 53 - H ILE 400 lone 1 77 - 1 - HB2 GLU 53 - H ILE 100 lone 1 77 - 1 - HB3 PRO 126 - H ARG 403 lone 1 60 - 1 - HG LEU 118 - H TRP 72 lone 1 78 - 1 - HG LEU 118 - H TRP 372 lone 1 78 - 1 - HB3 PRO 126 - H ARG 103 lone 1 60 - 1 - HB2 GLU 53 - H ARG 103 lone 0 81 - 1 - HB2 GLU 53 - H ARG 403 lone 0 81 - 1 - HB3 GLU 81 - H TRP 72 lone 0 87 - 0 - HB3 GLU 81 - H TRP 372 lone 0 87 - 0 - HB3 GLU 81 - H ARG 403 lone 0 95 - 0 - HB3 GLU 81 - H ARG 103 lone 0 95 - 0 - HB3 GLU 125 - H TRP 72 lone 0 80 - 0 - HB3 GLU 125 - H TRP 372 lone 0 80 - 0 - HB3 PRO 126 - H TRP 372 lone 0 53 - 0 - HB3 PRO 126 - H TRP 72 lone 0 53 - 0 - Peak 242 from n15no.peaks (1.44, 7.36, 117.12 ppm; 3.01 A): 4 out of 30 assignments used, quality = 0.91: QB ALA 102 + H ARG 103 OK 69 100 - 69 - 3.7=53, 1210/4.6=7, 3558/3.0=6, 5.5/3568=3...(14) QB ALA 102 + H ARG 403 OK 40 100 - 40 - 1794=6, 439/3.6=5, 3558/2.9=4, 2.9/458=4...(14) QB ALA 102 + H ILE 400 OK 33 98 - 34 - 1794=6, 2.9/458=4, 2.1/1592=2, 1793/4.6=2...(14) QB ALA 102 + H ILE 100 OK 30 98 - 31 - 8.1=5, 2.9/458=4, 1793/4.7=2, 2.1/1592=2...(13) HB3 LEU 118 - H ARG 403 lone 6 76 - 9 - 3558/2.9=2 HB3 LEU 118 - H ARG 103 lone 6 76 - 8 - 3558/3.0=2 QB ALA 55 - H TRP 372 lone 6 90 - 7 - 1705=4, 5.5/1771=1 QB ALA 55 - H TRP 72 lone 6 90 - 7 - 1705=4, 5.5/1771=1 QB ALA 102 - H TRP 372 lone 6 95 - 6 - QB ALA 102 - H TRP 72 lone 5 95 - 6 - QB ALA 55 - H ARG 403 lone 4 97 - 4 - QB ALA 55 - H ARG 103 lone 4 97 - 4 - QB ALA 42 - H TRP 372 lone 3 95 - 4 - 4.6/1652=2 QB ALA 42 - H TRP 72 lone 3 95 - 4 - 4.6/1652=2 QB ALA 42 - H ARG 403 lone 3 100 - 3 - QB ALA 42 - H ARG 103 lone 3 100 - 3 - QB ALA 55 - H ILE 400 lone 2 95 - 3 - QB ALA 55 - H ILE 100 lone 2 95 - 3 - QB ALA 42 - H ILE 400 lone 2 99 - 2 - QB ALA 42 - H ILE 100 lone 2 99 - 2 - HB3 LEU 118 - H ILE 100 lone 1 73 - 2 - HB3 LEU 118 - H ILE 400 lone 1 73 - 2 - ?HB3 LEU 73 - H ARG 103 lone 1 71 - 1 - ?HB3 LEU 73 - H ARG 403 lone 1 71 - 1 - HB3 LEU 118 - H TRP 72 lone 1 68 - 1 - HB3 LEU 118 - H TRP 372 lone 1 68 - 1 - ?HB3 LEU 73 - H ILE 400 lone 0 68 - 1 - ?HB3 LEU 73 - H ILE 100 lone 0 68 - 1 - ?HB3 LEU 73 - H TRP 72 lone 0 63 - 0 - ?HB3 LEU 73 - H TRP 372 lone 0 63 - 0 - Peak 243 from n15no.peaks (2.35, 7.36, 117.18 ppm; 3.58 A): 5 out of 36 assignments used, quality = 0.95: QG GLU 99 + H ILE 100 OK 69 93 - 74 - 4.3=56, 2.1/3453=10, 1411/3.6=8, 4.1/224=7...(13) QG GLU 99 + H ILE 400 OK 46 93 - 49 - 2.1/3453=6, 4.1/224=6, 416/3.6=6, 419/4.0=5...(19) HG2 GLN 101 + H ILE 400 OK 35 78 - 45 - 2.9/3532=4, 3.9/244=4, 2.9/3529=4, 656/5.7=4...(24) HG2 GLN 101 + H ILE 100 OK 33 78 - 42 - 8.0=9, 2.9/3532=4, 3.9/244=4, 2.9/3529=4...(16) HG2 GLN 101 + H ARG 103 OK 30 75 - 41 - 7.9=9, 4097/3.7=4, 3.9/244=4, 2.9/3532=4...(12) HG2 GLN 101 - H ARG 403 OK 30 75 - 40 - 4097/3.6=4, 3.9/244=4, 2.9/3532=4, 1.8/4102=3...(18) QG GLU 99 - H ARG 403 OK 23 90 - 26 - 2.1/3453=3, 4.1/224=3, 3450=2, 3.4/2031=2...(9) QG GLU 99 - H ARG 103 OK 22 90 - 25 - 2.1/3453=3, 4.1/224=3, 3450=2, 3.4/2031=2...(8) HG2 GLU 67 - H TRP 372 poor 7 65 - 12 - 2471/6.8=2, 2455/5.2=2, 2473/6.8=2, 1361/4.0=1 HG2 GLU 67 - H TRP 72 poor 7 65 - 10 - 2455/5.5=2, 2471/7.1=2, 2473/7.1=2, 1361/4.0=1 HB VAL 88 - H ILE 400 poor 6 60 - 11 - 1613/4.0=1, 2.1/3164=1 HB VAL 88 - H ILE 100 poor 6 60 - 11 - 1613/4.0=1, 2.1/3164=1 HG2 GLN 101 - H TRP 372 lone 5 65 - 7 - HB2 LEU 87 - H ILE 400 lone 5 71 - 7 - HB2 LEU 87 - H ILE 100 lone 5 71 - 7 - QG GLU 99 - H TRP 372 lone 5 80 - 6 - QG GLU 99 - H TRP 72 lone 4 80 - 5 - HG2 GLN 101 - H TRP 72 lone 4 65 - 7 - HG3 GLU 60 - H ILE 400 lone 4 100 - 4 - HG3 GLU 60 - H ILE 100 lone 4 100 - 4 - HG3 GLU 60 - H ARG 403 lone 4 99 - 4 - HG3 GLU 60 - H ARG 103 lone 4 99 - 4 - HG2 GLU 67 - H ILE 400 lone 4 78 - 5 - HG2 GLU 67 - H ILE 100 lone 3 78 - 4 - HG2 GLU 67 - H ARG 403 lone 3 75 - 4 - HG2 GLU 67 - H ARG 103 lone 3 75 - 4 - HB2 LEU 87 - H ARG 103 lone 3 68 - 4 - HB2 LEU 87 - H ARG 403 lone 3 68 - 4 - HB2 LEU 87 - H TRP 372 lone 3 58 - 5 - 3130/7.2=1 HB2 LEU 87 - H TRP 72 lone 3 58 - 4 - 3130/7.3=1 HG3 GLU 60 - H TRP 372 lone 2 90 - 3 - HG3 GLU 60 - H TRP 72 lone 2 90 - 2 - HB VAL 88 - H ARG 103 lone 2 57 - 4 - HB VAL 88 - H ARG 403 lone 2 57 - 4 - HB VAL 88 - H TRP 372 lone 1 49 - 2 - HB VAL 88 - H TRP 72 lone 1 49 - 2 - Peak 244 from n15no.peaks (3.57, 7.36, 117.12 ppm; 3.80 A): 4 out of 12 assignments used, quality = 0.97: HA GLN 101 + H ILE 400 OK 62 94 - 66 - 471/4.6=7, 3460/3.9=6, 3522=6, 2.9/231=6...(31) HA GLN 101 + H ILE 100 OK 58 94 - 62 - 6.4=21, 3460/4.0=7, 2.9/231=6, 3.6/458=5...(20) HA GLN 101 + H ARG 103 OK 57 97 - 59 - 6.5=20, 3.6/458=7, 4.8/242=6, 738/4.7=5...(19) HA GLN 101 + H ARG 403 OK 55 97 - 57 - 485/4.6=7, 3522=6, 738/4.6=5, 3.6/458=5...(23) HA GLN 101 - H TRP 372 OK 12 89 - 13 - 3522=1, 3500/6.6=1 HA GLN 101 - H TRP 72 OK 11 89 - 12 - 3522=1 HD3 PRO 109 - H ARG 403 poor 9 65 - 14 - 3597/5.4=2, 738/4.6=2, 3673/3.6=2, 485/4.6=1 HD3 PRO 109 - H ARG 103 poor 9 65 - 13 - 738/4.7=2, 3597/5.6=2, 3673/3.6=2, 485/4.6=1 HD3 PRO 109 - H ILE 400 lone 4 62 - 6 - HD3 PRO 109 - H ILE 100 lone 4 62 - 6 - HD3 PRO 109 - H TRP 372 lone 2 58 - 4 - HD3 PRO 109 - H TRP 72 lone 2 58 - 3 - Peak 245 from n15no.peaks (3.82, 7.36, 117.12 ppm; 4.01 A): 6 out of 84 assignments used, quality = 0.94: HD2 PRO 97 + H ILE 400 OK 43 97 - 44 - 3375/5.1=6, 3.0/3416=4, 2.3/3419=4, 5.3/284=4...(17) HD2 PRO 97 + H ILE 100 OK 41 97 - 42 - 3375/4.5=7, 3.0/3416=5, 2.3/3419=4, 5.3/284=4...(15) HA VAL 104 + H ARG 103 OK 40 65 - 62 - 5.8=32, 3.0/486=8, 2.3/3583=6, 5.8/3568=5...(16) HD3 PRO 98 + H ILE 100 OK 39 94 - 41 - 8.4=11, 3445/4.6=6, 3.6/3435=4, 3.8/3416=4...(15) HD3 PRO 98 + H ILE 400 OK 34 94 - 36 - 3445/4.7=5, 5.6/224=5, 3.6/3435=4, 3.8/3416=4...(16) HA VAL 104 + H ARG 403 OK 30 65 - 46 - 3.0/486=6, 2.3/3583=5, 3.6/495=4, 3586/3.6=3...(20) HA VAL 104 - H ILE 400 OK 25 62 - 41 - 3.0/486=5, 2.3/3583=4, ~737=4, 3587/4.2=3...(20) HA VAL 104 - H ILE 100 OK 24 62 - 39 - 3.0/486=5, 2.3/3583=4, ~737=4, 3587/4.3=3...(19) HD2 PRO 97 - H ARG 403 OK 22 99 - 22 - 5.3/284=3, 3.0/3416=2, 5.3/234=2, 2.3/3419=2...(7) HD2 PRO 97 - H ARG 103 OK 21 99 - 21 - 5.3/284=2, 3.0/3416=2, 5.3/234=2, 2.3/3419=2...(7) HD3 PRO 98 - H ARG 403 OK 19 97 - 20 - 3.6/3435=3, 5.6/224=2, 3.8/3416=2, 3.0/3442=2...(7) HD3 PRO 98 - H ARG 103 OK 19 97 - 19 - 3.6/3435=3, 5.6/224=2, 3.8/3416=2, 2.3/3418=2...(7) HD3 PRO 112 - H ILE 400 OK 12 83 - 14 - 3759/4.0=2, 3755/3.9=1, 1616/4.0=1 HD3 PRO 112 - H ILE 100 OK 11 83 - 13 - 3759/4.0=2, 3755/4.0=1 HD3 PRO 58 - H ILE 400 lone 9 96 - 9 - HD3 PRO 58 - H ILE 100 lone 9 96 - 9 - HD2 PRO 97 - H TRP 372 lone 8 93 - 8 - 3415/6.6=1 HA GLU 54 - H TRP 372 lone 8 93 - 8 - 4.8/1705=4, 7.7/1771=1 HD2 PRO 97 - H TRP 72 lone 8 93 - 8 - HA GLU 54 - H TRP 72 lone 7 93 - 8 - 4.8/1705=4, 7.7/1771=1 HA ARG 66 - H ILE 400 lone 6 70 - 9 - HA ARG 66 - H ILE 100 lone 6 70 - 9 - HA GLU 54 - H ILE 400 lone 6 97 - 6 - 2183/56=1, 2183/56=1 HA GLU 54 - H ILE 100 lone 6 97 - 6 - 2183/56=1, 2183/56=1 HD3 PRO 98 - H TRP 372 lone 5 89 - 6 - HA VAL 104 - H TRP 372 lone 5 58 - 9 - HD3 PRO 98 - H TRP 72 lone 5 89 - 6 - HA VAL 104 - H TRP 72 lone 5 58 - 9 - HD3 PRO 112 - H ARG 403 lone 5 87 - 6 - HD2 PRO 126 - H ILE 400 lone 5 99 - 5 - HD3 PRO 58 - H ARG 403 lone 5 98 - 5 - HD2 PRO 126 - H ILE 100 lone 5 99 - 5 - HD3 PRO 58 - H ARG 103 lone 5 98 - 5 - HD3 PRO 112 - H ARG 103 lone 5 87 - 5 - HA ARG 48 - H ILE 400 lone 4 95 - 4 - 2001/4.6=1 HA ARG 48 - H ILE 100 lone 4 95 - 4 - 2001/4.7=1 HD3 PRO 58 - H TRP 372 lone 4 91 - 4 - 7.5/1771=1 HD3 PRO 58 - H TRP 72 lone 4 91 - 4 - 7.5/1771=1 HA ARG 66 - H TRP 372 lone 4 65 - 6 - HD3 PRO 112 - H TRP 372 lone 4 78 - 5 - 3753/6.6=1, 3753/7.9=1 HA GLU 81 - H ILE 400 lone 4 96 - 4 - 7.0/2890=2 HA ARG 66 - H TRP 72 lone 4 65 - 5 - HA GLU 81 - H ILE 100 lone 3 96 - 4 - 7.0/2890=2 HA GLU 54 - H ARG 403 lone 3 99 - 3 - HA GLU 54 - H ARG 103 lone 3 99 - 3 - HD3 PRO 112 - H TRP 72 lone 3 78 - 4 - 3753/7.5=1 HA3 GLY 110 - H TRP 372 lone 3 94 - 3 - 3713/6.6=1 HA ARG 66 - H ARG 403 lone 3 73 - 4 - HA GLU 113 - H ILE 400 lone 3 65 - 4 - HA GLU 113 - H ILE 100 lone 3 65 - 4 - HA3 GLY 110 - H TRP 72 lone 3 94 - 3 - HA ARG 66 - H ARG 103 lone 3 73 - 3 - HA3 GLY 110 - H ILE 400 lone 2 98 - 3 - HA3 GLY 110 - H ILE 100 lone 2 98 - 2 - HA3 GLY 110 - H ARG 403 lone 2 100 - 2 - HA GLU 113 - H TRP 372 lone 2 60 - 4 - 3842/6.6=1 HA3 GLY 110 - H ARG 103 lone 2 100 - 2 - HD2 PRO 126 - H ARG 403 lone 2 100 - 2 - HD2 PRO 40 - H TRP 372 lone 2 72 - 3 - 1552/3.9=1 HD2 PRO 126 - H ARG 103 lone 2 100 - 2 - HD2 PRO 40 - H TRP 72 lone 2 72 - 3 - 1552/3.9=1 HA ARG 48 - H ARG 403 lone 2 97 - 2 - HD2 PRO 40 - H ILE 400 lone 2 77 - 3 - HA ARG 48 - H ARG 103 lone 2 97 - 2 - HA GLU 113 - H TRP 72 lone 2 60 - 3 - HD2 PRO 40 - H ILE 100 lone 2 77 - 2 - HA ARG 48 - H TRP 372 lone 2 90 - 2 - HA ARG 48 - H TRP 72 lone 2 90 - 2 - HA GLU 113 - H ARG 403 lone 2 68 - 2 - HA GLU 113 - H ARG 103 lone 1 68 - 2 - HA GLU 81 - H ARG 403 lone 1 98 - 1 - HA GLU 81 - H ARG 103 lone 1 98 - 1 - HA GLU 81 - H TRP 372 lone 1 91 - 1 - HD2 PRO 40 - H ARG 403 lone 1 81 - 2 - HD2 PRO 40 - H ARG 103 lone 1 81 - 1 - HA GLU 81 - H TRP 72 lone 1 91 - 1 - HD2 PRO 126 - H TRP 372 lone 1 95 - 1 - HD2 PRO 126 - H TRP 72 lone 1 95 - 1 - QA GLY 128 - H ILE 400 lone 1 90 - 1 - QA GLY 128 - H ILE 100 lone 1 90 - 1 - QA GLY 128 - H ARG 403 lone 0 93 - 1 - QA GLY 128 - H ARG 103 lone 0 93 - 1 - QA GLY 128 - H TRP 372 lone 0 85 - 0 - QA GLY 128 - H TRP 72 lone 0 85 - 0 - Peak 246 from n15no.peaks (2.60, 7.36, 117.12 ppm; 4.15 A): 11 out of 30 assignments used, quality = 0.93: HB2 PRO 97 + H ILE 100 OK 43 77 - 56 - 8.4=12, 2727/4.9=7, 3458/4.0=7, 3395/4.5=6...(20) HB2 PRO 97 + H ILE 400 OK 41 77 - 54 - 2727/5.0=7, 3458/3.9=7, 3395/5.1=5, 3416=5...(24) HB2 PRO 97 + H ARG 403 OK 21 81 - 26 - 5.0/3435=3, 3416=2, 2.3/3419=2, 6.2/224=2...(11) HB2 CYS 69 + H TRP 372 OK 20 95 - 21 - 3.0/247=8, 7.6/225=2, 2551/7.9=2, 2561/6.6=1 HB2 PRO 97 + H ARG 103 OK 20 81 - 25 - 5.0/3435=2, 3416=2, 2.3/3419=2, 6.2/224=2...(11) HB2 CYS 69 + H TRP 72 OK 18 95 - 19 - 3.0/247=8, 7.6/225=2, 4.3/226=1, 8.2/2341=1 HD3 ARG 44 + H TRP 372 OK 14 94 - 15 - 1836/7.5=4, 1832/5.6=3, 7.3/1652=2, 3.9/283=1...(6) HD3 ARG 44 + H TRP 72 OK 14 94 - 15 - 1836/7.5=4, 1832/5.9=3, 7.3/1652=2, 3.9/283=1...(6) HB2 CYS 69 + H ARG 403 OK 11 100 - 11 - 3.0/247=2, 2551/4.6=1, 2546/6.4=1 HB2 CYS 69 + H ARG 103 OK 10 100 - 10 - 3.0/247=2, 2551/4.7=1, 2546/5.8=1 HG2 MET 83 + H TRP 372 OK 10 92 - 11 - 2949/7.2=4, 2961/6.6=2, 2949/1341=1 HG2 MET 83 - H TRP 72 lone 9 92 - 10 - 2949/7.3=4, 2961/7.3=1 HB2 CYS 69 - H ILE 400 lone 9 99 - 9 - 3.0/247=1 HB2 CYS 69 - H ILE 100 lone 8 99 - 8 - 3.0/247=1 HB2 PRO 97 - H TRP 372 lone 6 72 - 9 - HB2 PRO 97 - H TRP 72 lone 6 72 - 8 - HB3 PHE 50 - H TRP 372 lone 5 89 - 5 - 2009/6.6=2 HB3 PHE 50 - H ILE 400 lone 4 94 - 5 - HB3 PHE 50 - H ILE 100 lone 4 94 - 5 - HB3 PHE 50 - H TRP 72 lone 4 89 - 4 - 2009/7.3=1 HB3 PHE 50 - H ARG 403 lone 3 97 - 3 - HB3 PHE 50 - H ARG 103 lone 3 97 - 3 - HG2 MET 83 - H ILE 400 lone 3 96 - 3 - HD3 ARG 44 - H ILE 400 lone 3 98 - 3 - HD3 ARG 44 - H ILE 100 lone 2 98 - 2 - HG2 MET 83 - H ILE 100 lone 2 96 - 2 - HD3 ARG 44 - H ARG 403 lone 2 100 - 2 - HD3 ARG 44 - H ARG 103 lone 2 100 - 2 - HG2 MET 83 - H ARG 403 lone 2 99 - 2 - HG2 MET 83 - H ARG 103 lone 2 99 - 2 - Peak 247 from n15no.peaks (3.11, 7.34, 117.18 ppm; 4.06 A): 2 out of 18 assignments used, quality = 0.70: HA CYS 69 + H TRP 372 OK 46 100 - 46 - 2553/3.9=9, 2536/3.9=7, 2537/5.6=7, 2538=5...(15) HA CYS 69 + H TRP 72 OK 45 100 - 45 - 2553/3.9=9, 2536/3.9=7, 2537/5.9=7, 2538=5...(13) HA CYS 69 - H ARG 403 lone 9 94 - 9 - 2538=1, 2539/4.6=1 HA CYS 69 - H ARG 103 lone 9 94 - 9 - 2538=1, 2539/4.7=1 HA CYS 69 - H ILE 400 lone 7 90 - 8 - 2538=1 HB2 PHE 92 - H TRP 372 lone 7 97 - 7 - 3238/7.2=1, 3234/6.6=1 HA CYS 69 - H ILE 100 lone 7 90 - 7 - 2538=1 HB2 PHE 92 - H TRP 72 lone 6 97 - 6 - 3238/7.3=1 HB2 PHE 92 - H ILE 400 lone 4 85 - 4 - HB2 PHE 92 - H ILE 100 lone 4 85 - 4 - HB2 PHE 92 - H ARG 403 lone 2 90 - 2 - HD2 ARG 66 - H ILE 400 lone 2 63 - 4 - HD2 ARG 66 - H ILE 100 lone 2 63 - 4 - HB2 PHE 92 - H ARG 103 lone 2 90 - 2 - HD2 ARG 66 - H TRP 372 lone 1 76 - 2 - HD2 ARG 66 - H TRP 72 lone 1 76 - 2 - HD2 ARG 66 - H ARG 403 lone 1 68 - 2 - HD2 ARG 66 - H ARG 103 lone 1 68 - 2 - Peak 248 from n15no.peaks (7.37, 10.32, 129.30 ppm; 4.07 A): 2 out of 14 assignments used, quality = 1.00: HZ2 TRP 72 + HE1 TRP 72 OK 100 100 - 100 - 2.8=100 HZ2 TRP 72 + HE1 TRP 372 OK 49 100 - 49 - 128=14, 2.5/135=7, 5.0/127=5, ~128=5...(17) HH2 TRP 72 - HE1 TRP 72 OK 40 63 - 64 - 5.0=55, ~119=6, 325/5.3=6, 7.3/251=2...(6) H TRP 72 - HE1 TRP 72 OK 29 73 - 39 - 7.5=16, ~50=10, 228/5.2=5, 229/5.2=5...(6) H TRP 72 - HE1 TRP 372 OK 23 73 - 32 - ~50=7, 7.3/262=4, 228/5.3=4, 229/5.3=4...(9) HH2 TRP 72 - HE1 TRP 372 OK 18 63 - 29 - 2.5/128=10, 135=5, 6.6/127=3, ~119=3...(9) QE PHE 47 - HE1 TRP 372 lone 8 100 - 8 - QE PHE 47 - HE1 TRP 72 lone 8 100 - 8 - H ILE 100 - HE1 TRP 372 lone 7 99 - 7 - H ILE 100 - HE1 TRP 72 lone 6 99 - 6 - H GLU 67 - HE1 TRP 372 lone 6 87 - 7 - ~138=2 H GLU 67 - HE1 TRP 72 lone 6 87 - 7 - ~138=2 H ARG 103 - HE1 TRP 372 lone 4 95 - 5 - H ARG 103 - HE1 TRP 72 lone 4 95 - 4 - Peak 249 from n15no.peaks (7.18, 10.32, 129.30 ppm; 3.70 A): 1 out of 6 assignments used, quality = 1.00: HD1 TRP 72 + HE1 TRP 72 OK 100 100 - 100 - 2.6=100 HD1 TRP 72 - HE1 TRP 372 OK 43 100 - 43 - 127=12, 219/5.3=5, 5.0/128=4, 50/6.3=4...(14) H LEU 86 - HE1 TRP 72 OK 35 95 - 37 - 4.5/260=7, 3.2/255=6, 4.5/259=4, 6.0/250=3...(17) H LEU 86 - HE1 TRP 372 OK 35 95 - 37 - 4.5/260=7, 3.2/255=6, 4.5/259=4, 6.0/250=3...(17) HZ PHE 47 - HE1 TRP 372 lone 5 100 - 5 - 90/2.8=1 HZ PHE 47 - HE1 TRP 72 lone 5 100 - 5 - 90/2.8=1 Peak 250 from n15no.peaks (4.51, 10.32, 129.30 ppm; 5.31 A): 4 out of 8 assignments used, quality = 0.81: HA LEU 87 + HE1 TRP 372 OK 51 85 - 60 - 121/2.8=15, 120/5.0=12, 6.0/260=11, 5.4/255=8...(18) HA LEU 87 + HE1 TRP 72 OK 51 85 - 60 - 121/2.8=15, 120/5.0=12, 6.0/260=11, 5.4/255=8...(18) HA ALA 95 + HE1 TRP 372 OK 11 89 - 12 - 121/2.8=3, 2.1/258=2, ~223=2, 120/5.0=2 HA ALA 95 + HE1 TRP 72 OK 11 89 - 12 - 121/2.8=3, 2.1/258=2, ~223=2, 120/5.0=2 HA PRO 38 - HE1 TRP 372 lone 8 99 - 8 - 121/2.8=2, 120/5.0=1, ~221=1, ~222=1 HA PRO 38 - HE1 TRP 72 lone 8 99 - 8 - 121/2.8=2, 120/5.0=1, ~221=1, ~222=1 HA CYS 49 - HE1 TRP 372 lone 5 92 - 5 - 6.0/258=2, 120/5.0=1 HA CYS 49 - HE1 TRP 72 lone 5 92 - 5 - 6.0/258=2, 120/5.0=1 Peak 251 from n15no.peaks (2.75, 10.32, 129.30 ppm; 4.71 A): 4 out of 10 assignments used, quality = 0.99: HB3 TRP 72 + HE1 TRP 72 OK 82 93 - 88 - 5.2=72, ~50=14, 220/2.6=14, 124/5.3=10...(14) HB3 TRP 72 + HE1 TRP 372 OK 68 93 - 73 - 2639/2.6=15, ~2644=11, ~219=11, ~50=10...(19) HA ARG 44 + HE1 TRP 372 OK 51 90 - 57 - 3.9/263=12, ~54=9, 5.4/1836=9, 3.0/256=7...(13) HA ARG 44 + HE1 TRP 72 OK 51 90 - 56 - 3.9/263=12, ~54=9, 5.4/1836=8, 3.0/256=7...(12) QB PRO 40 - HE1 TRP 372 OK 34 95 - 36 - 1567/2.6=13, ~51=13, ~222=4, ~221=4 QB PRO 40 - HE1 TRP 72 OK 34 95 - 36 - ~51=13, 1567/2.6=13, ~222=4, ~221=4 HG2 GLN 64 - HE1 TRP 372 OK 25 76 - 33 - ~188=7, ~2354=6, 2338/2.8=5, 3.0/252=4...(10) HG2 GLN 64 - HE1 TRP 72 OK 24 76 - 32 - ~188=6, ~2354=6, 2338/2.8=5, 3.0/252=4...(10) HD3 ARG 78 - HE1 TRP 372 lone 6 76 - 8 - 2801/260=2 HD3 ARG 78 - HE1 TRP 72 lone 6 76 - 8 - 2801/260=2 Peak 252 from n15no.peaks (2.30, 10.32, 129.30 ppm; 4.79 A): 8 out of 22 assignments used, quality = 0.87: HB2 GLN 64 + HE1 TRP 372 OK 31 93 - 33 - 2342/2.8=7, ~188=5, ~2354=4, 221/2.6=4...(11) HB2 GLN 64 + HE1 TRP 72 OK 30 93 - 32 - 2342/2.8=7, ~188=5, ~2354=4, 221/2.6=4...(11) HB2 LEU 87 + HE1 TRP 372 OK 29 57 - 50 - 3.0/250=10, ~121=8, 6.5/260=8, ~192=6...(17) HB2 LEU 87 + HE1 TRP 72 OK 29 57 - 50 - 3.0/250=10, ~121=8, 6.5/260=8, ~192=6...(17) HG2 PRO 97 + HE1 TRP 372 OK 16 95 - 17 - 189/2.8=3, 2.3/253=3, 221/2.6=2, ~3416=1...(6) HG2 PRO 97 + HE1 TRP 72 OK 16 95 - 17 - 189/2.8=3, 2.3/253=3, 221/2.6=2, ~3416=1...(6) HB VAL 88 + HE1 TRP 372 OK 16 68 - 23 - 6.0/250=6, 2.1/259=4, ~224=3, ~193=3...(8) HB VAL 88 + HE1 TRP 72 OK 16 68 - 23 - 6.0/250=6, 2.1/259=4, ~224=3, ~193=3...(8) HG2 GLU 41 - HE1 TRP 372 lone 8 85 - 9 - 221/2.6=3, 7.9/258=2, 7.0/251=1 HG2 GLU 41 - HE1 TRP 72 lone 8 85 - 9 - 221/2.6=3, 7.9/258=2, 7.0/251=1 QB GLN 107 - HE1 TRP 372 lone 3 100 - 3 - QB GLN 107 - HE1 TRP 72 lone 3 100 - 3 - HB VAL 119 - HE1 TRP 372 lone 3 65 - 5 - 221/2.6=2 HB VAL 119 - HE1 TRP 72 lone 3 65 - 5 - 221/2.6=1 HG3 GLU 76 - HE1 TRP 372 lone 2 95 - 2 - HG3 GLU 76 - HE1 TRP 72 lone 2 95 - 2 - HG3 GLU 114 - HE1 TRP 372 lone 2 65 - 2 - HG3 GLU 114 - HE1 TRP 72 lone 2 65 - 2 - QG GLU 125 - HE1 TRP 372 lone 2 99 - 2 - QG GLU 125 - HE1 TRP 72 lone 2 99 - 2 - HB2 PRO 126 - HE1 TRP 372 lone 1 92 - 1 - HB2 PRO 126 - HE1 TRP 72 lone 1 92 - 1 - Peak 253 from n15no.peaks (2.59, 10.32, 129.30 ppm; 4.75 A): 8 out of 10 assignments used, quality = 0.91: HD3 ARG 44 + HE1 TRP 372 OK 48 78 - 62 - 3.0/263=14, 1836=13, ~199=10, 186/2.8=8...(13) HD3 ARG 44 + HE1 TRP 72 OK 48 78 - 61 - 3.0/263=14, 1836=13, ~199=10, 186/2.8=8...(13) HB2 CYS 69 + HE1 TRP 372 OK 24 92 - 27 - ~2537=10, 186/2.8=4, ~188=4, 200/5.0=3...(6) HB2 CYS 69 + HE1 TRP 72 OK 24 92 - 26 - ~2537=10, 186/2.8=4, ~188=3, 200/5.0=3...(6) HB2 PRO 97 + HE1 TRP 372 OK 15 100 - 15 - 2.3/252=3, 3416/2.8=2, ~189=2, ~3419=2...(6) HB2 PRO 97 + HE1 TRP 72 OK 15 100 - 15 - 2.3/252=3, 3416/2.8=2, ~189=2, ~3419=2...(6) HG2 MET 83 + HE1 TRP 372 OK 10 98 - 10 - 2949/262=2, 2949/1791=2, 186/2.8=1 HG2 MET 83 + HE1 TRP 72 OK 10 98 - 10 - 2949/262=2, 2949/1791=2, 186/2.8=1 HB3 PHE 50 - HE1 TRP 372 lone 3 63 - 4 - HB3 PHE 50 - HE1 TRP 72 lone 3 63 - 4 - Peak 255 from n15no.peaks (1.34, 10.32, 129.30 ppm; 5.01 A): 2 out of 10 assignments used, quality = 0.96: HB3 LEU 86 + HE1 TRP 372 OK 80 99 - 81 - 3.1/260=18, ~225=12, 191/2.8=11, ~194=11...(31) HB3 LEU 86 + HE1 TRP 72 OK 80 99 - 81 - 3.1/260=18, ~225=12, 191/2.8=11, ~194=11...(31) HB3 LEU 65 - HE1 TRP 372 OK 23 100 - 23 - 191/2.8=5, ~192=2, ~2405=2, ~2397=2...(9) HB3 LEU 65 - HE1 TRP 72 OK 22 100 - 22 - 191/2.8=5, ~192=2, ~2397=2, ~2405=2...(9) HB3 LEU 89 - HE1 TRP 372 OK 16 97 - 17 - 191/2.8=4, 8.3/250=4, ~189=2, 5.7/259=2...(7) HB3 LEU 89 - HE1 TRP 72 OK 16 97 - 17 - 191/2.8=4, 8.3/250=4, ~189=2, 5.7/259=2...(7) ?HB3 LEU 73 - HE1 TRP 372 lone 1 83 - 1 - ?HB3 LEU 73 - HE1 TRP 72 lone 1 83 - 1 - HB3 LEU 93 - HE1 TRP 372 lone 1 71 - 1 - HB3 LEU 93 - HE1 TRP 72 lone 1 71 - 1 - Peak 256 from n15no.peaks (1.52, 10.32, 129.30 ppm; 5.17 A): 6 out of 18 assignments used, quality = 0.88: HB2 ARG 44 + HE1 TRP 372 OK 54 89 - 61 - 2.9/263=16, 3.9/1836=14, ~199=12, 1.8/261=9...(13) HB2 ARG 44 + HE1 TRP 72 OK 54 89 - 61 - 2.9/263=16, 3.9/1836=13, ~199=12, 1.8/261=9...(13) HB3 LEU 68 + HE1 TRP 372 OK 16 100 - 16 - 2524/2.8=4, ~2520=2, ~139=2, 7.0/253=2...(7) HB3 LEU 68 + HE1 TRP 72 OK 15 100 - 15 - 2524/2.8=3, ~139=2, ~2520=2, 7.0/253=2...(6) HG3 ARG 70 + HE1 TRP 372 OK 11 98 - 11 - ~2601=2, 7.3/253=2, ~2602=2, ~185=1 HG3 ARG 70 + HE1 TRP 72 OK 10 98 - 11 - 7.3/253=2, ~2601=2, ~2602=2, ~185=1...(6) QG ARG 108 - HE1 TRP 372 lone 8 98 - 9 - ~3654=3, ~3657=2, 3649/7.3=1 QG ARG 108 - HE1 TRP 72 lone 8 98 - 8 - ~3654=3, ~3657=2, 3649/7.5=1 HB2 LEU 96 - HE1 TRP 372 lone 7 71 - 10 - 5.7/250=2, 6.6/253=1, 6.5/252=1, 5.9/258=1 HB2 LEU 96 - HE1 TRP 72 lone 7 71 - 10 - 5.7/250=1, 6.6/253=1, 6.5/252=1, 5.9/258=1 HB3 ARG 78 - HE1 TRP 372 lone 5 98 - 5 - 2781/5.3=1 HB3 ARG 78 - HE1 TRP 72 lone 4 98 - 4 - 2781/5.2=1 QB ALA 117 - HE1 TRP 372 lone 3 100 - 3 - QB ALA 117 - HE1 TRP 72 lone 2 100 - 2 - HB3 LYS 80 - HE1 TRP 372 lone 2 81 - 3 - HB3 LYS 80 - HE1 TRP 72 lone 2 81 - 3 - ?HB3 LEU 73 - HE1 TRP 372 lone 1 60 - 1 - ?HB3 LEU 73 - HE1 TRP 72 lone 1 60 - 1 - Peak 258 from n15no.peaks (1.61, 10.32, 129.30 ppm; 5.13 A): 4 out of 16 assignments used, quality = 0.94: QB ALA 43 + HE1 TRP 372 OK 66 99 - 67 - 223/2.6=16, 1632/6.3=12, 1630/5.3=9, 6.2/263=9...(15) QB ALA 43 + HE1 TRP 72 OK 65 99 - 65 - 1651/2.6=15, 1632/6.4=11, 1630/5.2=9, 6.2/263=9...(15) QG ARG 48 + HE1 TRP 372 OK 29 100 - 29 - ~1346=5, 1988/2.8=4, 1988/5.0=3, 223/2.6=3...(12) QG ARG 48 + HE1 TRP 72 OK 29 100 - 29 - ~1346=5, 1988/2.8=4, 1988/5.0=3, 223/2.6=3...(12) HG LEU 45 - HE1 TRP 372 OK 19 100 - 19 - 8.8/263=5, 8.1/256=3, 223/2.6=3, 8.1/261=3...(8) HG LEU 45 - HE1 TRP 72 OK 19 100 - 19 - 8.8/263=5, 8.1/256=3, 223/2.6=3, 8.1/261=3...(8) QB ALA 95 - HE1 TRP 372 OK 16 100 - 16 - 2.1/250=3, 223/2.6=2, ~121=2, 2633/5.3=2...(8) QG ARG 74 - HE1 TRP 372 OK 15 60 - 26 - 6.4/262=9, 6.4/261=4, ~185=3, ~2671=3...(8) QB ALA 95 - HE1 TRP 72 OK 15 100 - 15 - 2.1/250=3, 223/2.6=2, ~121=2, 2633/5.2=1...(8) QG ARG 74 - HE1 TRP 72 OK 15 60 - 24 - 6.4/262=9, 6.4/261=4, ~185=3, ~2671=2...(7) QG ARG 66 - HE1 TRP 372 poor 8 73 - 11 - 2432/2.8=2, 7.2/255=1, ~2437=1, 2432/5.0=1 QG ARG 66 - HE1 TRP 72 poor 8 73 - 11 - 7.2/255=1, 2432/2.8=1, ~2437=1, 2432/5.0=1 HG2 LYS 80 - HE1 TRP 372 lone 4 99 - 4 - HG2 LYS 80 - HE1 TRP 72 lone 4 99 - 4 - ?HB3 LEU 73 - HE1 TRP 372 lone 1 46 - 1 - ?HB3 LEU 73 - HE1 TRP 72 lone 1 46 - 1 - Peak 259 from n15no.peaks (0.89, 10.32, 129.30 ppm; 4.48 A): 3 out of 24 assignments used, quality = 0.94: QD2 LEU 86 + HE1 TRP 372 OK 71 100 - 71 - 2.1/260=17, ~225=12, ~194=11, 3.1/255=9...(23) QD2 LEU 86 + HE1 TRP 72 OK 71 100 - 71 - 2.1/260=17, ~225=12, ~194=11, 3.1/255=9...(23) QG1 VAL 88 + HE1 TRP 372 OK 28 95 - 30 - 5.7/250=5, 8.0/260=4, 224/2.6=4, 193/2.8=4...(11) QG1 VAL 88 - HE1 TRP 72 OK 28 95 - 29 - 5.7/250=5, 8.0/260=4, 224/2.6=4, 193/2.8=4...(11) QG2 ILE 100 - HE1 TRP 372 OK 13 99 - 13 - 193/2.8=2, 224/2.6=1 QG2 ILE 100 - HE1 TRP 72 OK 12 99 - 12 - 193/2.8=2, 224/2.6=1 QD1 ILE 100 - HE1 TRP 372 OK 12 93 - 13 - 2729/5.3=2, 193/2.8=2, ~193=1 QD1 ILE 100 - HE1 TRP 72 OK 12 93 - 12 - 2729/5.2=2, 193/2.8=2, ~193=1 HB3 LEU 96 - HE1 TRP 372 lone 6 68 - 8 - 5.7/250=1, 1.8/256=1, 6.6/253=1 HB3 LEU 96 - HE1 TRP 72 lone 6 68 - 8 - 5.7/250=1, 1.8/256=1, 6.6/253=1 QG2 VAL 77 - HE1 TRP 372 lone 3 99 - 3 - QG2 VAL 77 - HE1 TRP 72 lone 3 99 - 3 - QD2 LEU 118 - HE1 TRP 372 lone 3 81 - 4 - 224/2.6=1 QD2 LEU 118 - HE1 TRP 72 lone 3 81 - 4 - 224/2.6=1 QG1 VAL 77 - HE1 TRP 372 lone 3 98 - 3 - QG1 VAL 77 - HE1 TRP 72 lone 3 98 - 3 - QQG VAL 104 - HE1 TRP 372 lone 3 78 - 4 - QQG VAL 104 - HE1 TRP 72 lone 3 78 - 4 - ?HB3 LEU 73 - HE1 TRP 372 lone 2 100 - 2 - ?HB3 LEU 73 - HE1 TRP 72 lone 2 100 - 2 - QD2 LEU 122 - HE1 TRP 72 lone 1 68 - 2 - QD2 LEU 122 - HE1 TRP 372 lone 1 68 - 2 - QD1 LEU 122 - HE1 TRP 72 lone 1 71 - 2 - QD1 LEU 122 - HE1 TRP 372 lone 1 71 - 2 - Peak 260 from n15no.peaks (0.68, 10.32, 129.30 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.90: QD1 LEU 86 + HE1 TRP 372 OK 69 92 - 75 - 225/2.6=19, 194/2.8=17, 2.1/259=9, 3.1/255=9...(26) QD1 LEU 86 + HE1 TRP 72 OK 68 92 - 74 - 225/2.6=19, 194/2.8=17, 2.1/259=9, 3.1/255=9...(26) ?HB3 LEU 73 - HE1 TRP 372 lone 3 91 - 3 - 194/2.8=1, 225/2.6=1 ?HB3 LEU 73 - HE1 TRP 72 lone 3 91 - 3 - 194/2.8=1 Peak 261 from n15no.peaks (0.29, 10.32, 129.30 ppm; 4.77 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HE1 TRP 372 OK 71 98 - 72 - 2.1/262=18, ~227=14, ~198=13, 226/2.6=8...(17) QD1 LEU 73 + HE1 TRP 72 OK 70 98 - 71 - 2.1/262=17, ~198=13, ~227=13, 226/2.6=8...(16) HB3 ARG 44 + HE1 TRP 372 OK 63 100 - 63 - 2.9/263=14, 3.9/1836=12, ~199=10, 1.8/256=9...(16) HB3 ARG 44 + HE1 TRP 72 OK 62 100 - 63 - 2.9/263=14, 3.9/1836=11, ~199=10, 1.8/256=9...(16) QD2 LEU 62 - HE1 TRP 372 OK 17 100 - 17 - 2310/2.8=3, 226/2.6=2, 206/5.0=2, 210/5.3=2...(6) QD2 LEU 62 - HE1 TRP 72 OK 17 100 - 17 - 2310/2.8=3, 226/2.6=2, 206/5.0=2, 210/5.3=2...(6) ?HB3 LEU 73 - HE1 TRP 372 lone 1 41 - 2 - ?HB3 LEU 73 - HE1 TRP 72 lone 1 41 - 2 - Peak 262 from n15no.peaks (-0.64, 10.32, 129.30 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + HE1 TRP 372 OK 85 100 - 85 - 1791=24, 227/2.6=22, 198/2.8=22, 207/5.0=14...(22) QD2 LEU 73 + HE1 TRP 72 OK 84 100 - 84 - 1791=24, 198/2.8=21, 227/2.6=21, 207/5.0=14...(21) Peak 263 from n15no.peaks (-0.75, 10.32, 129.30 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.91: HG3 ARG 44 + HE1 TRP 372 OK 70 100 - 70 - 199/2.8=22, 3.0/1836=17, 2.9/256=10, 2.9/261=8...(16) HG3 ARG 44 + HE1 TRP 72 OK 70 100 - 70 - 199/2.8=22, 3.0/1836=17, 2.9/256=10, 2.9/261=8...(16) Peak 264 from n15no.peaks (1.79, 10.32, 129.30 ppm; 4.94 A): 4 out of 26 assignments used, quality = 0.98: HG LEU 86 + HE1 TRP 372 OK 71 90 - 79 - 2.1/260=20, ~225=14, ~194=13, 2.9/255=11...(25) HG LEU 86 + HE1 TRP 72 OK 71 90 - 79 - 2.1/260=20, ~225=14, ~194=13, 2.9/255=11...(25) HB2 LEU 86 + HE1 TRP 372 OK 56 71 - 79 - 3.1/260=17, 1.8/255=13, ~225=11, ~194=10...(28) HB2 LEU 86 + HE1 TRP 72 OK 56 71 - 79 - 3.1/260=17, 1.8/255=13, ~225=11, ~194=10...(28) HG LEU 87 - HE1 TRP 372 OK 40 85 - 47 - 4.3/250=8, ~192=8, 7.6/260=6, 3.0/252=4...(16) HG LEU 87 - HE1 TRP 72 OK 40 85 - 47 - 4.3/250=8, ~192=8, 7.6/260=6, 3.0/252=4...(16) HB3 ARG 74 - HE1 TRP 372 OK 22 99 - 22 - 7.0/262=7, 7.0/261=3, ~2671=3, ~185=2...(8) HB3 ARG 74 - HE1 TRP 72 OK 22 99 - 22 - 7.0/262=7, 7.0/261=3, ~2671=2, ~185=2...(8) QB ARG 48 - HE1 TRP 372 OK 17 99 - 17 - 2.1/258=3, 1994/2.8=3, ~1982=3, ~1988=2...(6) QB ARG 48 - HE1 TRP 72 OK 17 99 - 17 - 2.1/258=3, 1994/2.8=3, ~1982=3, ~1988=2...(6) HB3 GLU 41 - HE1 TRP 372 OK 13 99 - 13 - ~52=5, 7.9/258=2, 5.8/251=2, ~221=2 HB3 GLU 41 - HE1 TRP 72 OK 13 99 - 13 - ~52=5, 7.9/258=2, 5.8/251=2, ~221=2 QE MET 83 - HE1 TRP 372 OK 13 90 - 14 - 2937/1791=3, 2937/262=3, 3.3/253=2, 190/2.8=1 QE MET 83 - HE1 TRP 72 OK 13 90 - 14 - 2937/1791=3, 2937/262=3, 3.3/253=2, 190/2.8=1 HB ILE 100 - HE1 TRP 372 OK 10 71 - 14 - 2.1/259=2, ~193=2, 3.2/259=1, ~1674=1...(7) HB ILE 100 - HE1 TRP 72 poor 10 71 - 14 - 2.1/259=2, ~193=2, 3.2/259=1, ~1674=1...(6) HG LEU 84 - HE1 TRP 372 lone 6 60 - 9 - ~3009=2, ~3023=2, 8.6/249=1 HG LEU 84 - HE1 TRP 72 lone 6 60 - 9 - ~3009=2, ~3023=2, 8.6/249=1 HB2 ARG 108 - HE1 TRP 372 lone 5 68 - 8 - ~3654=2, ~3657=1, 2.5/256=1 HB2 ARG 108 - HE1 TRP 72 lone 5 68 - 8 - ~3654=2, ~3657=2, 2.5/256=1 HG2 ARG 78 - HE1 TRP 372 lone 4 81 - 5 - HG2 ARG 78 - HE1 TRP 72 lone 4 81 - 5 - HB3 ARG 124 - HE1 TRP 372 lone 2 98 - 2 - HB3 ARG 124 - HE1 TRP 72 lone 2 98 - 2 - HB3 GLU 53 - HE1 TRP 372 lone 2 100 - 2 - HB3 GLU 53 - HE1 TRP 72 lone 2 100 - 2 - Peak 265 from n15no.peaks (2.71, 6.72, 111.66 ppm; 3.87 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 71 + HE22 GLN 71 OK 99 99 - 100 - 3.5=100 HG2 GLN 71 + HE22 GLN 371 OK 77 99 - 78 - 2621=15, 2623/1.7=13, 1.8/2625=12, 3.5/191=10...(26) HG2 GLN 64 - HE22 GLN 371 OK 20 95 - 21 - 266/1.7=3, 2613/3.5=2, 3.0/268=2, 1345/3.9=2...(8) HG2 GLN 64 - HE22 GLN 71 OK 19 95 - 20 - 266/1.7=3, 2613/3.5=2, 3.0/268=2, 1345/3.9=2...(7) HB3 ASP 120 - HE22 GLN 371 lone 6 99 - 5 - 266/1.7=1 HB3 ASP 120 - HE22 GLN 71 lone 5 99 - 5 - 266/1.7=1 HA ARG 44 - HE22 GLN 371 lone 3 83 - 4 - HA ARG 44 - HE22 GLN 71 lone 3 83 - 3 - QB PRO 40 - HE22 GLN 371 lone 2 76 - 3 - QB PRO 40 - HE22 GLN 71 lone 2 76 - 2 - Peak 266 from n15no.peaks (2.71, 7.86, 111.66 ppm; 3.65 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 71 + HE21 GLN 71 OK 99 99 - 100 - 3.5=100 HG2 GLN 71 + HE21 GLN 371 OK 73 99 - 74 - 2623=14, 2621/1.7=12, 1.8/269=10, 3.5/191=9...(26) HG2 GLN 64 - HE21 GLN 371 OK 18 95 - 19 - 265/1.7=3, 2613/3.5=2, 3.0/270=2, 1345/3.9=2...(8) HG2 GLN 64 - HE21 GLN 71 OK 17 95 - 18 - 265/1.7=3, 2613/3.5=2, 3.0/270=2, 1345/3.9=2...(6) HB3 ASP 120 - HE21 GLN 371 lone 6 99 - 6 - HB3 ASP 120 - HE21 GLN 71 lone 6 99 - 6 - HA ARG 44 - HE21 GLN 371 lone 4 83 - 4 - HA ARG 44 - HE21 GLN 71 lone 4 83 - 4 - QB PRO 40 - HE21 GLN 371 lone 2 76 - 2 - QB PRO 40 - HE21 GLN 71 lone 2 76 - 2 - Peak 267 from n15no.peaks (2.42, 6.72, 111.66 ppm; 3.93 A): 4 out of 16 assignments used, quality = 0.91: HG3 GLN 71 + HE22 GLN 71 OK 71 71 - 100 - 3.5=100 HG3 GLN 71 + HE22 GLN 371 OK 52 71 - 74 - 1.8/2621=14, 269/1.7=11, 2625=10, 3.5/191=10...(26) QG GLN 107 + HE22 GLN 371 OK 19 93 - 21 - 3625/1.7=8, ~3622=3, 3626/6.8=2, ~2932=2...(6) QG GLN 107 + HE22 GLN 71 OK 19 93 - 20 - 3625/1.7=8, ~3622=3, 3626/6.9=2, ~2932=2...(6) QG GLN 82 - HE22 GLN 371 lone 6 81 - 8 - 269/1.7=2, 2625=1 QG GLN 82 - HE22 GLN 71 lone 6 81 - 7 - 269/1.7=1, 2625=1 HG2 GLU 81 - HE22 GLN 371 lone 3 99 - 3 - HG2 GLU 81 - HE22 GLN 71 lone 3 99 - 3 - HG2 GLU 60 - HE22 GLN 371 lone 1 87 - 1 - HG3 GLN 59 - HE22 GLN 371 lone 1 71 - 2 - HG2 GLU 60 - HE22 GLN 71 lone 1 87 - 1 - HG3 GLN 59 - HE22 GLN 71 lone 1 71 - 1 - HB2 PRO 98 - HE22 GLN 371 lone 1 71 - 1 - HB2 PRO 98 - HE22 GLN 71 lone 1 71 - 1 - QG GLN 105 - HE22 GLN 371 lone 1 73 - 1 - QG GLN 105 - HE22 GLN 71 lone 0 73 - 1 - Peak 268 from n15no.peaks (2.25, 6.72, 111.66 ppm; 4.00 A): 4 out of 24 assignments used, quality = 0.82: HG3 GLU 67 + HE22 GLN 371 OK 52 100 - 52 - 2467=13, 1.8/2471=13, 2469/1.7=12, ~2473=9...(12) HG3 GLU 67 + HE22 GLN 71 OK 52 100 - 52 - 2467=13, 1.8/2471=13, 2469/1.7=11, ~2473=9...(12) HB2 GLN 64 + HE22 GLN 371 OK 13 63 - 20 - 270/1.7=3, 3.0/265=3, 1.8/280=2, ~266=2...(8) HB2 GLN 64 + HE22 GLN 71 OK 12 63 - 19 - 270/1.7=3, 3.0/265=2, 1.8/280=2, ~266=2...(8) HB VAL 119 - HE22 GLN 371 lone 7 92 - 8 - 270/1.7=2, 2.1/281=2, ~282=2 HB VAL 119 - HE22 GLN 71 lone 7 92 - 8 - 270/1.7=2, 2.1/281=2, ~282=2 HG3 GLU 85 - HE22 GLN 371 lone 6 100 - 6 - 270/1.7=2 HG3 GLU 85 - HE22 GLN 71 lone 6 100 - 6 - 270/1.7=2 HB2 LEU 89 - HE22 GLN 371 lone 3 97 - 3 - HB2 LEU 89 - HE22 GLN 71 lone 3 97 - 3 - HG2 PRO 40 - HE22 GLN 371 lone 2 96 - 2 - HG2 PRO 40 - HE22 GLN 71 lone 2 96 - 2 - HG3 GLU 114 - HE22 GLN 371 lone 1 92 - 1 - HG3 GLU 114 - HE22 GLN 71 lone 1 92 - 1 - HB2 PRO 38 - HE22 GLN 371 lone 1 96 - 1 - HB2 PRO 38 - HE22 GLN 71 lone 1 96 - 1 - HG2 PRO 58 - HE22 GLN 371 lone 1 99 - 1 - HG2 PRO 58 - HE22 GLN 71 lone 1 99 - 1 - HG3 GLU 76 - HE22 GLN 71 lone 1 60 - 2 - HG3 GLU 76 - HE22 GLN 371 lone 1 60 - 1 - QG GLU 54 - HE22 GLN 371 lone 1 98 - 1 - QG GLU 54 - HE22 GLN 71 lone 1 98 - 1 - HG2 PRO 97 - HE22 GLN 371 lone 1 60 - 1 - HG2 PRO 97 - HE22 GLN 71 lone 1 60 - 1 - Peak 269 from n15no.peaks (2.43, 7.86, 111.66 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.94: HG3 GLN 71 + HE21 GLN 71 OK 85 85 - 100 - 3.5=100 HG3 GLN 71 + HE21 GLN 371 OK 59 85 - 70 - 1.8/2623=12, 2625/1.7=9, 3.5/191=9, ~2621=9...(27) QG GLN 107 - HE21 GLN 371 OK 23 99 - 23 - 3625=9, 267/1.7=3, 2.1/3622=3, 3626/6.8=2...(7) QG GLN 107 - HE21 GLN 71 OK 22 99 - 23 - 3625=9, 267/1.7=3, 2.1/3622=3, 3626/6.9=2...(7) QG GLN 82 - HE21 GLN 371 lone 8 92 - 9 - 2931=1, 2625/1.7=1 QG GLN 82 - HE21 GLN 71 lone 8 92 - 8 - 2625/1.7=1, 2931=1 HG2 GLU 81 - HE21 GLN 371 lone 5 95 - 5 - HG2 GLU 81 - HE21 GLN 71 lone 4 95 - 4 - HG3 GLN 59 - HE21 GLN 371 lone 1 85 - 2 - HG3 GLN 59 - HE21 GLN 71 lone 1 85 - 2 - HG2 GLU 60 - HE21 GLN 371 lone 1 73 - 1 - HG2 GLU 60 - HE21 GLN 71 lone 1 73 - 1 - Peak 270 from n15no.peaks (2.25, 7.86, 111.66 ppm; 3.80 A): 4 out of 24 assignments used, quality = 0.79: HG3 GLU 67 + HE21 GLN 371 OK 49 100 - 49 - 2469=12, 1.8/2473=11, 2467/1.7=11, ~2471=9...(11) HG3 GLU 67 + HE21 GLN 71 OK 48 100 - 48 - 2469=12, 1.8/2473=11, 2467/1.7=11, ~2471=9...(11) HB2 GLN 64 + HE21 GLN 371 OK 12 63 - 19 - 268/1.7=2, 3.0/266=2, 1.8/279=2, ~265=2...(8) HB2 GLN 64 + HE21 GLN 71 OK 11 63 - 17 - 268/1.7=2, 3.0/266=2, 1.8/279=2, ~265=1...(8) HB VAL 119 - HE21 GLN 371 poor 9 92 - 10 - 2.1/282=2, 6.4/3906=1, 268/1.7=1, ~281=1 HB VAL 119 - HE21 GLN 71 poor 9 92 - 10 - 2.1/282=2, 6.4/3906=1, 268/1.7=1, ~281=1 HG3 GLU 85 - HE21 GLN 371 lone 7 100 - 7 - 3037=2, 268/1.7=1 HG3 GLU 85 - HE21 GLN 71 lone 7 100 - 7 - 3037=2, 268/1.7=1 HB2 LEU 89 - HE21 GLN 371 lone 3 97 - 3 - HB2 LEU 89 - HE21 GLN 71 lone 3 97 - 3 - HG2 PRO 40 - HE21 GLN 371 lone 2 96 - 2 - HG2 PRO 40 - HE21 GLN 71 lone 2 96 - 2 - HG3 GLU 114 - HE21 GLN 371 lone 1 92 - 2 - HG3 GLU 114 - HE21 GLN 71 lone 1 92 - 2 - HB2 PRO 38 - HE21 GLN 371 lone 1 96 - 1 - HB2 PRO 38 - HE21 GLN 71 lone 1 96 - 1 - HG2 PRO 58 - HE21 GLN 371 lone 1 99 - 1 - HG2 PRO 58 - HE21 GLN 71 lone 1 99 - 1 - QG GLU 54 - HE21 GLN 371 lone 1 98 - 1 - QG GLU 54 - HE21 GLN 71 lone 1 98 - 1 - HG3 GLU 76 - HE21 GLN 71 lone 1 60 - 1 - HG3 GLU 76 - HE21 GLN 371 lone 1 60 - 1 - HG2 PRO 97 - HE21 GLN 371 lone 0 60 - 1 - HG2 PRO 97 - HE21 GLN 71 lone 0 60 - 1 - Peak 271 from n15no.peaks (2.71, 8.31, 118.84 ppm; 3.38 A): 4 out of 10 assignments used, quality = 0.89: HG2 GLN 71 + H GLN 371 OK 63 99 - 64 - 2624=19, 1.8/272=11, 2.5/2629=8, 221/3.0=8...(21) HG2 GLN 71 + H GLN 71 OK 60 99 - 61 - 5.0=31, 2.5/275=11, 1.8/272=11, 221/3.0=10...(12) HG2 GLN 64 + H GLN 371 OK 14 95 - 15 - 221/3.0=2, 2338/4.5=2, 1345/3.3=2, 3.0/2629=2 HG2 GLN 64 + H GLN 71 OK 13 95 - 14 - 1345/3.3=2, 221/3.0=2, 2338/4.6=2, 3.0/2629=2 HB3 ASP 120 - H GLN 371 lone 5 99 - 5 - HB3 ASP 120 - H GLN 71 lone 5 99 - 5 - HA ARG 44 - H GLN 371 lone 3 83 - 4 - HA ARG 44 - H GLN 71 lone 3 83 - 4 - QB PRO 40 - H GLN 371 lone 1 76 - 2 - QB PRO 40 - H GLN 71 lone 1 76 - 2 - Peak 272 from n15no.peaks (2.44, 8.31, 118.84 ppm; 3.60 A): 4 out of 14 assignments used, quality = 0.91: HG3 GLN 71 + H GLN 71 OK 65 95 - 68 - 5.0=37, 1.8/2624=17, 2.5/275=12, 1348/3.0=8...(10) HG3 GLN 71 + H GLN 371 OK 64 95 - 68 - 1.8/2624=17, 2628=14, 2.5/2629=9, 3.9/2630=7...(22) QG GLN 107 + H GLN 371 OK 16 100 - 16 - 3626=9, 3625/6.8=2, 1348/3.0=1 QG GLN 107 + H GLN 71 OK 15 100 - 15 - 3626=9, 3625/6.9=2, 1348/3.0=1 QG GLN 82 - H GLN 371 lone 9 98 - 9 - 2628=2, 2.1/276=1, 8.5/3026=1 QG GLN 82 - H GLN 71 lone 9 98 - 9 - 2628=2, 2.1/276=1, 8.5/3026=1 HG3 GLN 59 - H GLN 371 lone 3 95 - 3 - HG3 GLN 59 - H GLN 71 lone 3 95 - 3 - HG2 GLU 60 - H GLN 371 lone 2 57 - 4 - 4.2/2481=1, 3.0/2253=1 HG2 GLU 60 - H GLN 71 lone 2 57 - 4 - 4.2/2481=1, 3.0/2253=1 HG2 GLU 81 - H GLN 371 lone 2 85 - 2 - HG2 GLU 81 - H GLN 71 lone 2 85 - 2 - HG2 GLU 113 - H GLN 71 lone 1 60 - 1 - HG2 GLU 113 - H GLN 371 lone 1 60 - 1 - Peak 273 from n15no.peaks (3.15, 8.31, 118.84 ppm; 4.48 A): 6 out of 8 assignments used, quality = 0.94: HD3 ARG 70 + H GLN 71 OK 60 97 - 63 - 6.6=31, 3.3/276=10, 3.0/285=8, 1188/3.6=8...(10) HD3 ARG 70 + H GLN 371 OK 54 97 - 56 - 1188/3.6=8, 5.2/221=7, 3.3/276=7, 1.8/274=6...(15) HD3 PRO 75 + H GLN 371 OK 25 71 - 36 - 2688/3.6=7, 1.8/219=5, 4.8/286=4, 2583/4.0=3...(12) HD3 ARG 108 + H GLN 371 OK 25 99 - 25 - 3637/3.0=3, 1.8/274=2, 8.0/3626=2, 3653/4.6=2...(14) HD3 ARG 108 + H GLN 71 OK 24 99 - 24 - 3637/3.0=3, 1.8/274=2, 3653/4.6=2, 8.0/3626=2...(14) HD3 PRO 75 + H GLN 71 OK 23 71 - 33 - 2688/3.6=7, 1.8/219=5, 4.8/286=4, 2583/4.0=3...(11) HD2 ARG 44 - H GLN 371 lone 5 57 - 10 - 1819/4.0=3, 1818/4.9=2, 1805/4.9=2, 1188/3.6=1 HD2 ARG 44 - H GLN 71 lone 5 57 - 9 - 1819/4.0=3, 1818/5.0=2, 1805/5.0=1, 1188/3.6=1 Peak 274 from n15no.peaks (3.25, 8.31, 118.84 ppm; 4.49 A): 4 out of 18 assignments used, quality = 0.92: HD2 ARG 70 + H GLN 71 OK 51 81 - 64 - 6.6=32, 1.8/273=11, 3.3/276=10, 3.0/285=8...(10) HD2 ARG 70 + H GLN 371 OK 46 81 - 58 - 1.8/273=10, 214/3.6=7, 5.2/221=7, 3.3/276=7...(15) HA LEU 73 + H GLN 71 OK 44 93 - 47 - 9.0=12, 3.0/278=7, 3.0/222=6, 6.3/225=6...(15) HA LEU 73 + H GLN 371 OK 42 93 - 45 - 3.0/222=7, 3.0/278=6, 6.3/225=5, 214/3.6=5...(17) HD2 ARG 108 - H GLN 371 OK 17 78 - 22 - 1.8/273=4, 8.0/3626=2, 3638/3.0=2, ~3637=2...(12) QD ARG 103 - H GLN 371 OK 17 100 - 17 - 4.0/220=2, 3.3/276=2, 5.1/225=2, 2.5/285=1...(7) HD2 ARG 108 - H GLN 71 OK 16 78 - 21 - 1.8/273=4, 8.0/3626=2, 3638/3.0=2, ~3637=2...(12) QD ARG 103 - H GLN 71 OK 16 100 - 16 - 4.0/220=2, 3.3/276=2, 5.1/225=2, 2.5/285=1...(7) HD3 PRO 97 - H GLN 371 lone 7 95 - 7 - HD3 PRO 97 - H GLN 71 lone 7 95 - 7 - QD ARG 46 - H GLN 371 lone 4 100 - 4 - HB2 PHE 47 - H GLN 371 lone 4 73 - 5 - 4.4/193=2, 1976/6.4=1 HB2 PHE 50 - H GLN 371 lone 4 97 - 4 - HB2 PHE 50 - H GLN 71 lone 4 97 - 4 - QD ARG 46 - H GLN 71 lone 4 100 - 4 - HB2 PHE 47 - H GLN 71 lone 4 73 - 5 - 4.4/193=1, 1976/6.7=1 QD ARG 124 - H GLN 371 lone 1 63 - 1 - QD ARG 124 - H GLN 71 lone 1 63 - 1 - Peak 275 from n15no.peaks (2.13, 8.31, 118.84 ppm; 3.08 A): 2 out of 28 assignments used, quality = 0.95: QB GLN 71 + H GLN 71 OK 87 97 - 90 - 3.3=83, 2.5/2624=11, 2.5/272=8, 4.0/225=5...(11) QB GLN 71 + H GLN 371 OK 57 97 - 58 - 2.5/2624=11, 2629=9, 2.5/2630=8, 2.5/272=7...(24) QB GLU 67 - H GLN 371 OK 18 98 - 18 - 2.5/2481=4, 2253=4, 5.2/2516=3, 6.2/278=1 QB GLU 67 - H GLN 71 OK 17 98 - 18 - 2.5/2481=4, 2253=4, 5.2/2516=3, 8.9/222=1 HB3 GLN 64 - H GLN 371 OK 12 97 - 13 - 2629=2, 3.0/271=2, 220/3.0=1 HB3 GLN 64 - H GLN 71 OK 12 97 - 12 - 2629=2, 3.0/271=2 HB2 LEU 118 - H GLN 371 lone 4 97 - 5 - HB2 GLU 60 - H GLN 371 lone 4 100 - 4 - HB2 LEU 118 - H GLN 71 lone 4 97 - 4 - HG3 MET 83 - H GLN 371 lone 4 85 - 5 - HB2 GLU 60 - H GLN 71 lone 4 100 - 4 - HG3 MET 83 - H GLN 71 lone 4 85 - 5 - QB GLU 85 - H GLN 371 lone 4 99 - 4 - 6.3/3026=2 QB GLU 85 - H GLN 71 lone 4 99 - 4 - 6.3/3026=2 HG2 PRO 109 - H GLN 371 lone 3 71 - 5 - 2.3/221=2, 1.8/285=1, 2.3/276=1 HG2 PRO 109 - H GLN 71 lone 3 71 - 4 - 2.3/221=2 QB GLN 59 - H GLN 371 lone 2 81 - 3 - QB GLN 59 - H GLN 71 lone 2 81 - 3 - QG GLU 90 - H GLN 371 lone 2 98 - 2 - QG GLU 90 - H GLN 71 lone 2 98 - 2 - QG GLU 53 - H GLN 371 lone 1 78 - 2 - QG GLU 53 - H GLN 71 lone 1 78 - 2 - HG3 PRO 40 - H GLN 371 lone 1 83 - 1 - HG3 PRO 40 - H GLN 71 lone 1 83 - 1 - QB GLU 114 - H GLN 371 lone 1 89 - 1 - QB GLU 114 - H GLN 71 lone 1 89 - 1 - HG3 PRO 98 - H GLN 371 lone 1 60 - 1 - HG3 PRO 98 - H GLN 71 lone 1 60 - 1 - Peak 276 from n15no.peaks (2.00, 8.31, 118.84 ppm; 3.35 A): 4 out of 26 assignments used, quality = 0.75: QB ARG 70 + H GLN 71 OK 50 71 - 71 - 4.0=57, 3.3/222=6, 2.5/285=5, 3.3/273=4...(14) QB ARG 70 + H GLN 371 OK 33 71 - 47 - 2.5/221=7, 3.3/222=4, 5.0/2630=4, 215/3.6=4...(21) QG PRO 75 + H GLN 371 OK 13 89 - 15 - 2.2/219=3, 2.2/273=2, 5.7/286=2, 212/3.6=1 QG PRO 75 + H GLN 71 OK 12 89 - 14 - 2.2/219=3, 2.2/273=2, 5.7/286=1, 212/3.6=1 HB2 ARG 103 - H GLN 371 poor 10 99 - 10 - 3.0/220=2, 4.0/225=1 HB2 ARG 103 - H GLN 71 lone 9 99 - 10 - 3.0/220=1, 4.0/225=1 HB2 PRO 109 - H GLN 371 lone 7 95 - 8 - 3.0/221=2, 2.3/285=1, 3704/4.6=1 QB GLN 82 - H GLN 371 lone 7 100 - 7 - 2.1/272=1 QB GLN 82 - H GLN 71 lone 7 100 - 7 - 2.1/272=1 HB2 PRO 109 - H GLN 71 lone 6 95 - 7 - 3.0/221=2, 2.3/285=1, 3704/4.6=1 QB GLU 76 - H GLN 371 lone 5 95 - 5 - 2.5/220=1 HB3 GLU 60 - H GLN 371 lone 5 100 - 5 - 3.0/2481=1, 1.8/2253=1 QB GLU 76 - H GLN 71 lone 5 95 - 5 - 2.5/220=1 HG LEU 93 - H GLN 371 lone 4 99 - 5 - HB3 GLU 60 - H GLN 71 lone 4 100 - 4 - 3.0/2481=1, 1.8/2253=1 HG LEU 93 - H GLN 71 lone 4 99 - 4 - HB3 PRO 98 - H GLN 371 lone 1 92 - 2 - HB3 PRO 98 - H GLN 71 lone 1 92 - 1 - HB2 GLU 81 - H GLN 371 lone 1 97 - 1 - HB2 GLU 81 - H GLN 71 lone 1 97 - 1 - QB GLU 54 - H GLN 371 lone 1 93 - 1 - QB GLU 54 - H GLN 71 lone 1 93 - 1 - HB2 GLU 113 - H GLN 71 lone 1 95 - 1 - HB2 GLU 113 - H GLN 371 lone 1 95 - 1 - HB3 PRO 126 - H GLN 371 lone 0 78 - 1 - HB3 PRO 126 - H GLN 71 lone 0 78 - 0 - Peak 277 from n15no.peaks (0.75, 8.31, 118.84 ppm; 4.66 A): 6 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + H GLN 371 OK 51 93 - 54 - 2996/3.6=16, 3026=13, 2573/4.0=6, 2574/4.9=5...(14) QD1 LEU 84 + H GLN 71 OK 48 93 - 51 - 2996/3.6=16, 3026=13, 2573/4.0=5, 2574/5.0=5...(13) QD1 LEU 65 + H GLN 371 OK 26 100 - 26 - 7.9/2481=2, 2.1/278=2, 2573/4.0=2, 990/4.6=2...(14) QD1 LEU 65 + H GLN 71 OK 25 100 - 25 - 2.1/278=2, 7.9/2481=2, 2573/4.0=2, 990/4.6=2...(14) ?HB3 LEU 73 + H GLN 371 OK 24 96 - 25 - 2573/4.0=4, 2574/4.9=3, 2572/4.9=3, 990/4.6=3...(10) ?HB3 LEU 73 + H GLN 71 OK 22 96 - 23 - 2573/4.0=3, 2574/5.0=3, 2572/5.0=3, 990/4.6=3...(10) QD1 LEU 87 - H GLN 71 OK 16 93 - 17 - 3094/8.8=3, 2573/4.0=2, 990/4.6=2, 2574/5.0=2...(6) QD1 LEU 87 - H GLN 371 OK 14 93 - 15 - 2574/4.9=2, 2573/4.0=2, 990/4.6=2, 2572/4.9=2...(7) QD2 LEU 89 - H GLN 371 OK 13 90 - 14 - 2573/4.0=2, 2574/4.9=2, 2572/4.9=2, 990/4.6=2...(7) QD2 LEU 89 - H GLN 71 OK 12 90 - 13 - 2573/4.0=2, 2574/5.0=2, 990/4.6=2, 2572/5.0=2 QD2 LEU 45 - H GLN 371 lone 7 73 - 9 - 2573/4.0=1, 2574/4.9=1, 2572/4.9=1 QD2 LEU 45 - H GLN 71 lone 6 73 - 8 - 2573/4.0=1 Peak 278 from n15no.peaks (0.97, 8.31, 118.84 ppm; 4.54 A): 6 out of 10 assignments used, quality = 0.92: ?HB3 LEU 73 + H GLN 71 OK 46 100 - 46 - 1904/3.6=15, 1906/7.4=8, 1898/3.3=7, 281/6.9=4...(12) ?HB3 LEU 73 + H GLN 371 OK 44 100 - 44 - 1904/3.6=15, 1906/7.6=7, 1898/3.3=7, 1899/6.4=3...(13) QD2 LEU 68 + H GLN 371 OK 43 100 - 43 - 3.9/2516=12, 2507/4.8=4, 6.4/2481=4, 6.2/2253=3...(16) QD2 LEU 68 + H GLN 71 OK 40 100 - 40 - 3.9/2516=11, 2507/5.0=4, 2505/4.0=4, 6.4/2481=3...(14) HG LEU 65 + H GLN 71 OK 14 99 - 14 - 2.1/277=3 HG LEU 65 + H GLN 371 OK 13 99 - 14 - 2.1/277=3 QG2 VAL 119 - H GLN 371 lone 8 96 - 9 - 282/6.8=1, 1756/6.4=1 QG2 VAL 119 - H GLN 71 lone 8 96 - 8 - 282/6.9=1 QD2 LEU 87 - H GLN 71 lone 4 60 - 7 - 2.1/277=2, 3089/8.8=1 QD2 LEU 87 - H GLN 371 lone 4 60 - 6 - 2.1/277=2 Peak 279 from n15no.peaks (2.13, 7.86, 111.66 ppm; 3.98 A): 4 out of 28 assignments used, quality = 1.00: QB GLN 71 + HE21 GLN 71 OK 97 97 - 100 - 3.9=100 QB GLN 71 + HE21 GLN 371 OK 72 97 - 74 - 2.5/2623=12, 2.5/269=10, 3.9/191=9, ~2621=9...(25) QB GLU 67 + HE21 GLN 371 OK 47 98 - 48 - 2.5/2473=11, 2.5/2469=10, ~2471=8, ~2467=8...(11) QB GLU 67 + HE21 GLN 71 OK 47 98 - 48 - 2.5/2473=11, 2.5/2469=10, ~2471=8, ~2467=8...(11) HB2 LEU 118 - HE21 GLN 371 OK 27 97 - 28 - 3906=7, 1.8/3908=4, 3.0/1856=2, 280/1.7=2...(14) HB2 LEU 118 - HE21 GLN 71 OK 27 97 - 28 - 3906=7, 1.8/3908=4, 3.0/1856=2, 280/1.7=2...(13) HB3 GLN 64 - HE21 GLN 371 OK 21 97 - 21 - 1.8/270=3, 3.0/266=3, 2611/3.5=2, ~268=2...(8) HB3 GLN 64 - HE21 GLN 71 OK 19 97 - 20 - 1.8/270=3, 3.0/266=2, 2611/3.5=2, ~268=2...(8) QB GLU 85 - HE21 GLN 371 OK 11 99 - 11 - 2.5/270=2, 3042=1 QB GLU 85 - HE21 GLN 71 OK 11 99 - 11 - 2.5/270=2, 3042=1 QG GLU 90 - HE21 GLN 371 lone 6 98 - 6 - 3.4/192=2, ~190=1 QG GLU 90 - HE21 GLN 71 lone 6 98 - 6 - 3.4/192=2, ~190=1 HG3 MET 83 - HE21 GLN 371 lone 5 85 - 6 - HG3 MET 83 - HE21 GLN 71 lone 5 85 - 6 - HB2 GLU 60 - HE21 GLN 371 lone 3 100 - 3 - QB GLU 114 - HE21 GLN 71 lone 3 89 - 3 - QB GLU 114 - HE21 GLN 371 lone 3 89 - 3 - HB2 GLU 60 - HE21 GLN 71 lone 3 100 - 3 - HG3 PRO 40 - HE21 GLN 371 lone 2 83 - 2 - HG3 PRO 40 - HE21 GLN 71 lone 2 83 - 2 - QB GLN 59 - HE21 GLN 371 lone 2 81 - 2 - QB GLN 59 - HE21 GLN 71 lone 2 81 - 2 - QG GLU 53 - HE21 GLN 371 lone 1 78 - 2 - QG GLU 53 - HE21 GLN 71 lone 1 78 - 2 - HG2 PRO 109 - HE21 GLN 371 lone 1 71 - 2 - HG2 PRO 109 - HE21 GLN 71 lone 1 71 - 2 - HG3 PRO 98 - HE21 GLN 371 lone 1 60 - 2 - HG3 PRO 98 - HE21 GLN 71 lone 1 60 - 1 - Peak 280 from n15no.peaks (2.13, 6.72, 111.66 ppm; 4.11 A): 4 out of 28 assignments used, quality = 1.00: QB GLN 71 + HE22 GLN 71 OK 97 97 - 100 - 3.9=100 QB GLN 71 + HE22 GLN 371 OK 75 97 - 77 - 2.5/2621=13, 2.5/2625=12, 3.9/191=10, ~2623=8...(26) QB GLU 67 + HE22 GLN 371 OK 49 98 - 50 - 2.5/2471=12, 2.5/2467=12, ~2473=8, ~2469=7...(11) QB GLU 67 + HE22 GLN 71 OK 49 98 - 50 - 2.5/2471=12, 2.5/2467=12, ~2473=8, ~2469=7...(11) HB3 GLN 64 - HE22 GLN 371 OK 21 97 - 22 - 1.8/268=3, 3.0/265=3, 2611/3.5=2, ~270=2...(8) HB2 LEU 118 - HE22 GLN 371 OK 21 97 - 21 - 3906/1.7=6, ~3908=3, ~2618=2, ~2617=1...(11) HB2 LEU 118 - HE22 GLN 71 OK 21 97 - 21 - 3906/1.7=5, ~3908=3, ~2618=2, ~1856=1...(11) HB3 GLN 64 - HE22 GLN 71 OK 20 97 - 20 - 1.8/268=3, 3.0/265=3, 2611/3.5=2, ~270=2...(8) QB GLU 85 - HE22 GLN 371 lone 8 99 - 8 - 3042/1.7=1, 2.5/268=1, ~270=1 QB GLU 85 - HE22 GLN 71 lone 8 99 - 8 - 3042/1.7=1, 2.5/268=1, ~270=1 QG GLU 90 - HE22 GLN 371 lone 6 98 - 6 - 3.4/190=2, ~192=1 QG GLU 90 - HE22 GLN 71 lone 6 98 - 6 - 3.4/190=2, ~192=1 HG3 MET 83 - HE22 GLN 371 lone 3 85 - 3 - HG3 MET 83 - HE22 GLN 71 lone 3 85 - 3 - HB2 GLU 60 - HE22 GLN 371 lone 3 100 - 3 - HB2 GLU 60 - HE22 GLN 71 lone 3 100 - 3 - HG3 PRO 40 - HE22 GLN 371 lone 2 83 - 2 - HG3 PRO 40 - HE22 GLN 71 lone 2 83 - 2 - QB GLN 59 - HE22 GLN 371 lone 2 81 - 2 - QB GLN 59 - HE22 GLN 71 lone 2 81 - 2 - QB GLU 114 - HE22 GLN 371 lone 2 89 - 2 - QB GLU 114 - HE22 GLN 71 lone 2 89 - 2 - HG3 PRO 98 - HE22 GLN 371 lone 1 60 - 2 - HG3 PRO 98 - HE22 GLN 71 lone 1 60 - 2 - QG GLU 53 - HE22 GLN 371 lone 1 78 - 1 - QG GLU 53 - HE22 GLN 71 lone 1 78 - 1 - HG2 PRO 109 - HE22 GLN 371 lone 1 71 - 1 - HG2 PRO 109 - HE22 GLN 71 lone 1 71 - 1 - Peak 281 from n15no.peaks (0.97, 6.72, 111.66 ppm; 4.69 A): 6 out of 10 assignments used, quality = 0.78: QD2 LEU 68 + HE22 GLN 371 OK 31 100 - 32 - 282/1.7=7, 2507/3.5=6, 7.7/2467=5, 7.7/2471=4...(11) QD2 LEU 68 + HE22 GLN 71 OK 31 100 - 31 - 282/1.7=7, 2507/3.5=6, 7.7/2467=5, 7.7/2471=4...(11) ?HB3 LEU 73 + HE22 GLN 71 OK 26 100 - 26 - 282/1.7=7, 1898/3.9=7, 1904/8.7=6, 278/6.9=5 ?HB3 LEU 73 + HE22 GLN 371 OK 20 100 - 20 - 1898/3.9=7, 282/1.7=6, 278/6.8=5 QG2 VAL 119 + HE22 GLN 371 OK 11 96 - 11 - 282/1.7=4, ~270=2, 2.1/268=2 QG2 VAL 119 + HE22 GLN 71 OK 11 96 - 11 - 282/1.7=4, ~270=2, 2.1/268=2 HG LEU 65 - HE22 GLN 371 lone 9 99 - 9 - 282/1.7=2 HG LEU 65 - HE22 GLN 71 lone 8 99 - 8 - 282/1.7=2 QD2 LEU 87 - HE22 GLN 71 lone 1 60 - 2 - QD2 LEU 87 - HE22 GLN 371 lone 1 60 - 2 - Peak 282 from n15no.peaks (0.97, 7.86, 111.66 ppm; 5.03 A): 8 out of 10 assignments used, quality = 0.88: QD2 LEU 68 + HE21 GLN 371 OK 36 100 - 36 - 281/1.7=9, 2507/3.5=6, 7.7/2473=5, 7.7/2469=4...(13) QD2 LEU 68 + HE21 GLN 71 OK 35 100 - 35 - 281/1.7=9, 2507/3.5=6, 7.7/2473=4, 7.7/2469=4...(13) ?HB3 LEU 73 + HE21 GLN 71 OK 30 100 - 30 - 281/1.7=9, 1898/3.9=8, 1904/8.7=7, 278/6.9=6 ?HB3 LEU 73 + HE21 GLN 371 OK 23 100 - 23 - 1898/3.9=8, 281/1.7=7, 278/6.8=6, 281/191=1 QG2 VAL 119 + HE21 GLN 371 OK 20 96 - 21 - 281/1.7=3, 6.5/3906=3, 2.1/270=3, 6.5/3908=2...(8) QG2 VAL 119 + HE21 GLN 71 OK 20 96 - 21 - 281/1.7=3, 6.5/3906=3, 2.1/270=3, 6.5/3908=2...(7) HG LEU 65 + HE21 GLN 371 OK 11 99 - 11 - 281/1.7=3, 278/6.8=1 HG LEU 65 + HE21 GLN 71 OK 10 99 - 10 - 281/1.7=2 QD2 LEU 87 - HE21 GLN 71 lone 2 60 - 4 - QD2 LEU 87 - HE21 GLN 371 lone 2 60 - 4 - Peak 283 from n15no.peaks (0.30, 7.34, 117.18 ppm; 5.13 A): 4 out of 24 assignments used, quality = 0.94: QD1 LEU 73 + H TRP 72 OK 64 85 - 75 - 7.3=34, 4.7/315=14, 2.1/1341=13, 210/6.0=7...(18) QD1 LEU 73 + H TRP 372 OK 63 85 - 74 - 2.1/1341=13, 4.7/315=12, 1928/4.6=11, 210/5.9=7...(24) HB3 ARG 44 + H TRP 372 OK 31 100 - 31 - 226/5.6=6, 5.8/1652=5, 261/7.5=3, 3.0/1843=3...(11) HB3 ARG 44 + H TRP 72 OK 30 100 - 30 - 5.8/1652=5, 226/5.9=5, 261/7.5=3, 3.0/1843=3...(11) QD2 LEU 62 - H TRP 372 OK 23 93 - 25 - 2310=3, 242/6.6=2, 1777/7.2=2, 237/6.4=2...(11) QD2 LEU 62 - H TRP 72 OK 22 93 - 23 - 2310=3, 2261/7.5=2, 1777/7.3=2, 237/6.3=2...(10) QD1 LEU 73 - H ILE 400 OK 21 71 - 29 - ~3462=7, 2.1/1341=4, 3.1/234=3, 4.0/1853=2...(10) QD1 LEU 73 - H ILE 100 OK 20 71 - 28 - ~3462=6, 2.1/1341=4, 3.1/234=3, 4.0/1853=2...(10) QD1 LEU 73 - H ARG 403 OK 17 76 - 22 - 2.1/1341=3, 4.7/315=3, 3.1/234=2, 4.0/1853=2...(9) QD1 LEU 73 - H ARG 103 OK 17 76 - 22 - 2.1/1341=3, 4.7/315=2, 3.1/234=2, 4.0/1853=2...(9) QD2 LEU 62 - H ILE 400 OK 11 80 - 14 - ~3462=4, 2262/4.0=2, 2310=2 QD2 LEU 62 - H ILE 100 OK 11 80 - 14 - ~3462=4, 2262/4.0=2, 2310=2 QD2 LEU 62 - H ARG 403 lone 6 85 - 6 - QD2 LEU 62 - H ARG 103 lone 5 85 - 6 - HB3 ARG 44 - H ILE 400 lone 4 89 - 4 - HB3 ARG 44 - H ILE 100 lone 4 89 - 4 - HB3 ARG 44 - H ARG 403 lone 3 94 - 3 - HB3 ARG 44 - H ARG 103 lone 3 94 - 3 - ?HB3 LEU 73 - H ILE 100 lone 1 34 - 4 - 4061/6.9=3 ?HB3 LEU 73 - H ILE 400 lone 1 34 - 4 - 4061/7.3=3 ?HB3 LEU 73 - H ARG 103 lone 1 37 - 3 - 4061/7.9=2 ?HB3 LEU 73 - H ARG 403 lone 1 37 - 3 - 4061/7.9=2 ?HB3 LEU 73 - H TRP 372 lone 1 42 - 2 - ?HB3 LEU 73 - H TRP 72 lone 1 42 - 2 - Peak 284 from n15no.peaks (-0.08, 7.36, 117.12 ppm; 4.86 A): 4 out of 6 assignments used, quality = 0.99: QD2 LEU 96 + H ILE 400 OK 79 98 - 81 - 3465/4.0=19, 3464/3.9=15, 3472/5.0=15, 3469/5.1=11...(32) QD2 LEU 96 + H ILE 100 OK 78 98 - 80 - 3465/4.0=19, 3472/4.9=15, 3464/4.0=15, 3469/4.5=12...(31) QD2 LEU 96 + H ARG 403 OK 53 100 - 53 - 3592/5.4=12, 1752/6.9=7, 2.1/234=6, 1141/7.5=5...(19) QD2 LEU 96 + H ARG 103 OK 51 100 - 51 - 3592/5.6=11, 1752/6.5=8, 2.1/234=5, 3505/7.9=4...(18) QD2 LEU 96 - H TRP 372 OK 14 94 - 15 - 1742/6.6=2, 3327/6.4=2, 1749/3.9=1, 2.1/234=1 QD2 LEU 96 - H TRP 72 OK 13 94 - 14 - 3327/6.3=2, 1742/7.3=2, 1749/3.9=1, 2.1/234=1 Peak 285 from n15no.peaks (1.76, 8.31, 118.84 ppm; 4.03 A): 4 out of 30 assignments used, quality = 0.91: HG2 ARG 70 + H GLN 71 OK 71 95 - 75 - 5.0=52, 1193/3.6=12, 2581/4.0=11, 3.0/273=7...(13) HG2 ARG 70 + H GLN 371 OK 55 95 - 58 - 1193/3.6=9, 3.8/221=8, 2.5/276=7, 3.0/273=6...(19) QB LEU 84 + H GLN 371 OK 20 100 - 20 - 2.3/3026=9, ~3006=2, 1195/3.6=2, 2581/4.0=2 QB LEU 84 + H GLN 71 OK 19 100 - 19 - 2.3/3026=9, ~3006=2, 1195/3.6=2, 2581/4.0=1 HB2 ARG 108 - H GLN 371 OK 16 99 - 16 - 3.5/273=3, 6.9/3626=2, 4.8/221=2, 3.5/274=1...(6) HG3 PRO 109 - H GLN 371 OK 15 98 - 16 - 2.3/221=3, 3684/3.6=3, 2581/4.0=2, 3698/4.6=2...(6) HB2 ARG 108 - H GLN 71 OK 15 99 - 15 - 3.5/273=3, 6.9/3626=2, 4.8/221=2, 3.5/274=1 HG3 PRO 109 - H GLN 71 OK 14 98 - 14 - 3684/3.6=3, 2.3/221=3, 3698/4.6=2, 2581/4.0=2...(6) HG3 ARG 103 - H GLN 371 OK 12 93 - 13 - 3.8/220=2, 3.0/276=2, 2.5/274=2, 4.8/225=2 HG3 ARG 103 - H GLN 71 OK 11 93 - 12 - 3.8/220=2, 3.0/276=2, 4.8/225=2, 2.5/274=2 HB2 LEU 86 - H GLN 371 lone 8 99 - 8 - 2.9/220=2, ~3056=2 HB2 LEU 86 - H GLN 71 lone 7 99 - 7 - ~3056=2, 2.9/220=2 QE MET 83 - H GLN 71 lone 7 90 - 8 - 8.0/3026=2, 1645/5.0=1 QE MET 83 - H GLN 371 lone 7 90 - 8 - 8.0/3026=2, 1645/4.9=1 HB2 LEU 62 - H GLN 371 lone 4 100 - 4 - 5.8/286=1 HB2 LEU 62 - H GLN 71 lone 4 100 - 4 - 5.8/286=1 HB2 LEU 45 - H GLN 371 lone 4 100 - 3 - HB2 LEU 45 - H GLN 71 lone 3 100 - 3 - HG LEU 89 - H GLN 371 lone 3 68 - 4 - 2.1/277=1 HG LEU 89 - H GLN 71 lone 2 68 - 4 - 2.1/277=1 HG3 ARG 123 - H GLN 371 lone 2 100 - 2 - QD LYS 80 - H GLN 371 lone 2 90 - 3 - HG3 ARG 123 - H GLN 71 lone 2 100 - 2 - QD LYS 80 - H GLN 71 lone 2 90 - 2 - HG2 ARG 78 - H GLN 371 lone 2 97 - 2 - HG2 ARG 78 - H GLN 71 lone 2 97 - 2 - QB ARG 48 - H GLN 371 lone 1 71 - 2 - QB ARG 48 - H GLN 71 lone 1 71 - 2 - ?HB3 LEU 73 - H GLN 371 lone 0 28 - 0 - ?HB3 LEU 73 - H GLN 71 lone 0 28 - 0 - Peak 286 from n15no.peaks (1.57, 8.31, 118.84 ppm; 4.17 A): 6 out of 14 assignments used, quality = 0.59: QG ARG 74 + H GLN 371 OK 20 93 - 21 - 2655/3.6=3, 4.8/219=2, 6.2/222=2, 6.6/278=2...(11) QG ARG 74 + H GLN 71 OK 18 93 - 20 - 2655/3.6=3, 6.6/278=2, 6.2/222=2, 4.8/219=2...(10) QB ALA 63 + H GLN 371 OK 12 76 - 16 - 2614/4.8=4, 2616/4.8=3, 2614/2624=1, 5.9/2629=1 QB ALA 63 + H GLN 71 OK 11 76 - 15 - 2614/5.0=4, 2616/5.0=3, 2614/2624=1, 5.9/2629=1 QG ARG 66 + H GLN 371 OK 11 85 - 13 - 6.0/2481=3, 5.7/2253=3, 8.6/2516=2, 8.2/278=1 QG ARG 66 + H GLN 71 OK 11 85 - 12 - 6.0/2481=3, 5.7/2253=3, 8.6/2516=2, 8.2/278=1 HG12 ILE 100 - H GLN 371 lone 7 100 - 7 - 4.5/225=1, 2614/4.8=1, 2616/4.8=1 HG12 ILE 100 - H GLN 71 lone 7 100 - 7 - 4.5/225=1, 2614/5.0=1 HB3 LEU 122 - H GLN 371 lone 4 100 - 4 - HB3 LEU 122 - H GLN 71 lone 4 100 - 4 - HB2 LEU 96 - H GLN 371 lone 3 63 - 5 - 2614/4.8=1 HB2 LEU 96 - H GLN 71 lone 3 63 - 5 - 2614/5.0=1 ?HB3 LEU 73 - H GLN 371 lone 1 52 - 1 - ?HB3 LEU 73 - H GLN 71 lone 0 52 - 1 - Peak 287 from n15no.peaks (4.73, 7.94, 115.44 ppm; 3.43 A): 0 out of 2 assignments used, low quality = 0.00: HA HIS 51 - H GLY 128 lone 1 100 - 1 - HA HIS 51 - H GLY 428 lone 1 100 - 1 - Peak 288 from n15no.peaks (3.78, 7.94, 115.44 ppm; 4.12 A): 0 out of 22 assignments used, low quality = 0.00: HA GLU 113 - H GLY 428 poor 10 83 - 12 - ~3499=5, 2.9/543=3 HA GLU 113 - H GLY 128 poor 10 83 - 12 - ~3499=5, 2.9/543=3 HD3 PRO 112 - H GLY 428 lone 5 63 - 7 - 5.6/543=1, 3.6/3804=1 HD3 PRO 112 - H GLY 128 lone 5 63 - 7 - 5.6/543=1, 3.6/3804=1 HA VAL 104 - H GLY 128 lone 1 85 - 2 - HA VAL 104 - H GLY 428 lone 1 85 - 2 - HA LEU 93 - H GLY 428 lone 1 68 - 2 - HA LEU 62 - H GLY 428 lone 1 100 - 1 - HA LEU 62 - H GLY 128 lone 1 100 - 1 - HA LEU 93 - H GLY 128 lone 1 68 - 2 - HA2 GLY 94 - H GLY 428 lone 1 97 - 1 - HA2 GLY 94 - H GLY 128 lone 1 97 - 1 - HA3 GLY 94 - H GLY 428 lone 1 80 - 1 - HA3 GLY 94 - H GLY 128 lone 1 80 - 1 - HA LYS 80 - H GLY 428 lone 1 95 - 1 - HA LYS 80 - H GLY 128 lone 1 95 - 1 - HA LEU 45 - H GLY 128 lone 1 92 - 1 - HA LEU 45 - H GLY 428 lone 1 92 - 1 - HA LEU 84 - H GLY 128 lone 0 92 - 1 - HA LEU 84 - H GLY 428 lone 0 92 - 1 - HA ARG 66 - H GLY 428 lone 0 78 - 1 - HA ARG 66 - H GLY 128 lone 0 78 - 1 - Peak 289 from n15no.peaks (8.35, 7.99, 115.01 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.91: H ARG 74 + H LEU 73 OK 72 100 - 72 - 4.6=46, 4.6/752=7, 1001/4.7=6, 2647/4.2=5...(15) H ARG 74 + H LEU 373 OK 69 100 - 69 - 290=12, 1855/2.9=6, 1001/4.7=6, 5.5/106=6...(26) H ARG 48 - H LEU 373 lone 7 76 - 9 - 1855/2.9=1, 745/4.3=1 H ARG 48 - H LEU 73 lone 7 76 - 9 - 1855/3.0=1, 745/4.2=1 Peak 290 from n15no.peaks (7.99, 8.35, 112.81 ppm; 3.52 A): 3 out of 14 assignments used, quality = 0.95: H LEU 73 + H ARG 374 OK 73 100 - 73 - 289=22, 106/5.2=7, 3.0/1855=6, 4.7/1001=6...(28) H LEU 73 + H ARG 74 OK 71 100 - 71 - 4.6=45, 752/4.6=7, 4.7/1001=6, 1906/4.6=5...(16) H ARG 108 + H ARG 374 OK 33 68 - 49 - 3.0/312=7, 4.3/3650=6, 3.9/3658=5, 499/3.0=4...(19) H ARG 108 - H ARG 74 OK 33 68 - 48 - 3.0/312=7, 4.3/3650=6, 3.9/3658=5, 1250/4.1=4...(18) H ARG 70 - H ARG 374 OK 21 60 - 36 - 2.9/2610=11, 4.9/2608=5, 4.9/2604=5, 3.3/2098=5...(8) H ARG 70 - H ARG 74 OK 21 60 - 35 - 2.9/2610=11, 4.9/2608=5, 4.9/2604=5, 3.3/2098=5...(8) H ARG 124 - H ARG 374 OK 15 97 - 15 - 1337/4.0=1, 1854/3.6=1, 2707/4.8=1, 2703/4.8=1 H ARG 124 - H ARG 74 OK 14 97 - 14 - 1337/4.0=1, 1854/3.6=1, 2707/4.8=1, 2703/4.8=1 H VAL 104 - H ARG 374 lone 5 71 - 7 - 725/4.6=1 H VAL 104 - H ARG 74 lone 5 71 - 7 - 725/4.6=1 H GLY 121 - H ARG 374 lone 4 71 - 5 - H GLY 121 - H ARG 74 lone 4 71 - 5 - H GLU 41 - H ARG 374 lone 1 63 - 2 - H GLU 41 - H ARG 74 lone 1 63 - 2 - Peak 291 from n15no.peaks (7.35, 8.35, 112.81 ppm; 4.43 A): 4 out of 10 assignments used, quality = 0.96: H TRP 72 + H ARG 374 OK 70 100 - 70 - 4.5/289=12, 3.9/993=10, 3.9/2647=9, 315/4.6=8...(25) H TRP 72 + H ARG 74 OK 69 100 - 69 - 7.5=20, 4.5/289=13, 3.9/2647=9, 3.9/993=9...(22) HZ2 TRP 72 + H ARG 374 OK 40 93 - 43 - 198/5.2=10, 6.5/2647=5, 6.5/993=5, 195/5.2=4...(15) HZ2 TRP 72 + H ARG 74 OK 38 93 - 40 - 198/5.5=9, 6.5/2647=5, 6.5/993=5, 195/5.5=4...(13) H ILE 100 - H ARG 374 OK 20 97 - 21 - 2671/3.0=2, 1853/3.6=2, 234/4.6=2, 3.0/313=2...(9) H ILE 100 - H ARG 74 OK 20 97 - 20 - 2671/3.0=2, 234/4.6=2, 1853/3.6=2, 3.0/313=2...(9) H ARG 103 - H ARG 374 OK 17 99 - 17 - 2671/3.0=2, 315/4.6=2, 234/4.6=2, 1341/5.2=2 H ARG 103 - H ARG 74 OK 16 99 - 16 - 2671/3.0=2, 315/4.6=2, 234/4.6=2, 1853/3.6=1 QE PHE 47 - H ARG 374 OK 13 87 - 14 - 2671/3.0=1, 1853/3.6=1, 317/4.6=1 QE PHE 47 - H ARG 74 OK 12 87 - 14 - 2671/3.0=1, 1853/3.6=1, 317/4.6=1 Peak 292 from n15no.peaks (9.83, 8.35, 112.81 ppm; 4.81 A): 2 out of 2 assignments used, quality = 0.87: H GLU 76 + H ARG 374 OK 67 100 - 67 - 305=17, 2705/4.8=9, 5.6/2704=9, 5.6/2706=8...(18) H GLU 76 + H ARG 74 OK 60 100 - 60 - 7.8=24, 5.6/2704=11, 5.6/2706=10, 2719/6.0=9...(13) Peak 293 from n15no.peaks (8.02, 7.78, 114.15 ppm; 3.05 A): 4 out of 10 assignments used, quality = 0.83: H ARG 78 + H VAL 377 OK 57 100 - 57 - 295=18, 3.6/302=6, 296/4.6=6, 4.0/1737=5...(20) H ARG 78 + H VAL 77 OK 52 100 - 52 - 4.7=28, 4.0/1737=6, 1024/3.9=6, 296/4.5=5...(12) H ARG 108 + H VAL 377 OK 11 100 - 11 - 4.3/1019=1, 3.0/3662=1, 1738/4.0=1, 306/4.6=1 H ARG 108 + H VAL 77 OK 10 100 - 10 - 4.3/1019=1, 3.0/3662=1, 1738/4.0=1, 306/4.5=1 H LEU 84 - H VAL 377 lone 7 68 - 10 - 2759/4.0=1, 2773/3.0=1, 3.3/1018=1, 1738/4.0=1 H LEU 84 - H VAL 77 lone 6 68 - 9 - 2759/3.9=1, 2773/3.0=1, 3.3/1018=1, 1738/4.0=1 H CYS 49 - H VAL 377 lone 5 99 - 5 - H CYS 49 - H VAL 77 lone 4 99 - 4 - H ARG 124 - H VAL 377 lone 2 83 - 3 - H ARG 124 - H VAL 77 lone 2 83 - 2 - Peak 294 from n15no.peaks (9.83, 7.78, 114.15 ppm; 3.23 A): 2 out of 2 assignments used, quality = 0.85: H GLU 76 + H VAL 77 OK 61 100 - 61 - 4.5=37, 1741/4.0=7, 296/4.7=6, 2770/4.0=5...(13) H GLU 76 + H VAL 377 OK 60 100 - 61 - 307=14, 2736/3.6=8, 1741/4.0=7, 2738/3.9=7...(22) Peak 295 from n15no.peaks (7.78, 8.03, 122.12 ppm; 2.90 A): 3 out of 10 assignments used, quality = 0.77: H VAL 77 + H ARG 378 OK 52 100 - 52 - 293=16, 302/3.6=5, 4.5/296=5, 3.9/1024=5...(19) H VAL 77 + H ARG 78 OK 47 100 - 47 - 4.7=24, 1737/4.0=6, 3.9/1024=5, 4.5/296=5...(10) H ALA 61 + H ARG 378 OK 11 99 - 11 - 872/3.0=2, 2772/3.6=1 H ALA 61 - H ARG 78 lone 10 99 - 10 - 872/3.0=2, 2772/3.6=1 H ARG 123 - H ARG 378 poor 8 81 - 10 - 6.3/299=2, 609=1 H ARG 123 - H ARG 78 lone 8 81 - 9 - 6.3/299=2, 609=1 H GLY 94 - H ARG 378 lone 2 99 - 2 - H GLY 94 - H ARG 78 lone 2 99 - 2 - H ALA 117 - H ARG 378 lone 2 76 - 2 - H ALA 117 - H ARG 78 lone 1 76 - 2 - Peak 296 from n15no.peaks (9.83, 8.03, 122.12 ppm; 4.00 A): 2 out of 2 assignments used, quality = 0.86: H GLU 76 + H ARG 378 OK 66 100 - 66 - 294/4.6=12, 306=11, 1741/4.2=11, 4.5/295=9...(20) H GLU 76 + H ARG 78 OK 59 100 - 59 - 7.6=15, 294/4.7=12, 1741/4.0=11, 2770/4.0=8...(15) Peak 297 from n15no.peaks (8.53, 8.03, 122.12 ppm; 4.70 A): 2 out of 8 assignments used, quality = 1.00: H SER 79 + H ARG 78 OK 98 98 - 100 - 4.6=100 H SER 79 + H ARG 378 OK 83 98 - 84 - 328/3.0=14, 3.6/298=14, 321=12, 2833/5.0=9...(30) H LEU 68 - H ARG 378 lone 6 85 - 7 - H LEU 68 - H ARG 78 lone 6 85 - 6 - H LEU 89 - H ARG 378 lone 3 73 - 5 - H LEU 89 - H ARG 78 lone 3 73 - 5 - H ALA 116 - H ARG 378 lone 3 68 - 4 - H ALA 116 - H ARG 78 lone 3 68 - 4 - Peak 298 from n15no.peaks (4.62, 8.03, 122.12 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.99: HA ARG 78 + H ARG 78 OK 97 97 - 100 - 3.0=100 HA ARG 78 + H ARG 378 OK 70 97 - 73 - 3.6/297=8, 3.0/1026=8, 275/4.0=8, 2785/4.0=7...(26) HA PRO 58 - H ARG 378 lone 6 97 - 6 - 2.3/1023=1, 3.8/1024=1 HA PRO 58 - H ARG 78 lone 6 97 - 6 - 3.8/1024=1, 2.3/1023=1 Peak 299 from n15no.peaks (4.39, 8.03, 122.12 ppm; 3.63 A): 0 out of 2 assignments used, low quality = 0.00: HA ARG 124 - H ARG 378 lone 5 78 - 6 - 3.6/589=2 HA ARG 124 - H ARG 78 lone 5 78 - 6 - 3.6/589=2 Peak 300 from n15no.peaks (4.18, 8.03, 122.12 ppm; 4.58 A): 4 out of 14 assignments used, quality = 0.91: HA GLU 76 + H ARG 78 OK 64 95 - 68 - 6.7=32, 3.0/296=18, 3.6/295=14, 5.9/1024=8...(13) HA GLU 76 + H ARG 378 OK 62 95 - 66 - 3.0/296=20, 3.6/295=15, 303/4.6=7, 5.9/1024=7...(18) HA LEU 86 + H ARG 378 OK 20 97 - 20 - 3087/4.6=3, 3.0/361=2, 1736/4.2=2, 3.6/3079=2...(7) HA LEU 86 + H ARG 78 OK 19 97 - 20 - 3087/4.7=2, 3.0/361=2, 1736/4.0=2, 3.6/3079=2...(7) HA LEU 118 - H ARG 378 lone 5 96 - 6 - HA ARG 103 - H ARG 378 lone 5 100 - 5 - HA LEU 118 - H ARG 78 lone 5 96 - 5 - HA ARG 103 - H ARG 78 lone 5 100 - 5 - HA PRO 98 - H ARG 378 lone 5 85 - 5 - 5.0/1022=1 HA PRO 98 - H ARG 78 lone 5 85 - 5 - 5.0/1022=1 HA3 GLY 57 - H ARG 378 lone 4 63 - 7 - 5.6/1024=1 HA3 GLY 57 - H ARG 78 lone 4 63 - 6 - HA GLU 99 - H ARG 378 lone 2 60 - 4 - HA GLU 99 - H ARG 78 lone 2 60 - 3 - Peak 301 from n15no.peaks (3.99, 8.03, 122.12 ppm; 4.92 A): 4 out of 24 assignments used, quality = 0.95: HB3 SER 79 + H ARG 78 OK 61 100 - 61 - 7.3=30, 326/4.6=12, 332/7.1=6, 6.7/1026=5...(14) HB3 SER 79 + H ARG 378 OK 60 100 - 60 - 4.0/297=12, 2847/4.6=10, 6.1/298=8, 2845/7.4=5...(20) HD2 PRO 75 + H ARG 378 OK 45 100 - 45 - 5.6/296=13, 3.6/2714=6, 1735/4.2=4, 7.2/300=4...(14) HD2 PRO 75 + H ARG 78 OK 39 100 - 39 - 5.6/296=11, 3.6/2714=5, 7.2/300=4, 304/4.7=4...(10) HA PHE 92 - H ARG 378 OK 11 100 - 11 - 3231/4.2=2, 304/4.6=1, 326/4.6=1 HA PHE 92 - H ARG 78 OK 10 100 - 10 - 3231/4.0=2, 304/4.7=1, 326/4.6=1 HA ILE 100 - H ARG 378 lone 8 90 - 9 - 1735/4.2=1 HA ILE 100 - H ARG 78 lone 8 90 - 9 - 1735/4.0=1 HA GLN 71 - H ARG 378 lone 7 90 - 8 - 6.0/1021=1 HA PRO 112 - H ARG 378 lone 7 92 - 8 - 3805/4.6=1 HA GLN 71 - H ARG 78 lone 7 90 - 7 - 6.0/1021=1 HA PRO 112 - H ARG 78 lone 7 92 - 7 - 3805/4.6=1 HA ARG 46 - H ARG 378 lone 6 93 - 6 - HA ARG 46 - H ARG 78 lone 6 93 - 6 - HB3 SER 111 - H ARG 378 lone 5 100 - 5 - HB3 SER 111 - H ARG 78 lone 5 100 - 5 - QA GLY 121 - H ARG 378 lone 5 87 - 5 - 5.9/609=1 QA GLY 121 - H ARG 78 lone 4 87 - 5 - 5.9/609=1 HA GLN 105 - H ARG 378 lone 4 81 - 4 - HA GLN 105 - H ARG 78 lone 3 81 - 4 - HA GLN 91 - H ARG 378 lone 2 71 - 3 - HA GLN 91 - H ARG 78 lone 2 71 - 3 - QA GLY 127 - H ARG 378 lone 2 65 - 2 - 7.6/589=1 QA GLY 127 - H ARG 78 lone 1 65 - 2 - Peak 302 from n15no.peaks (4.41, 7.78, 114.15 ppm; 3.39 A): 2 out of 8 assignments used, quality = 0.98: HA VAL 77 + H VAL 77 OK 95 95 - 100 - 3.0=100 HA VAL 77 + H VAL 377 OK 57 95 - 61 - 3.6/295=9, 3.0/1016=9, 3.2/1737=9, 2772=8...(23) HA2 GLY 57 - H VAL 377 lone 4 97 - 4 - HA2 GLY 57 - H VAL 77 lone 3 97 - 3 - HA PHE 47 - H VAL 377 lone 3 89 - 3 - HA PHE 47 - H VAL 77 lone 3 89 - 3 - HA PRO 126 - H VAL 377 lone 2 71 - 2 - HA PRO 126 - H VAL 77 lone 2 71 - 2 - Peak 303 from n15no.peaks (4.19, 7.78, 114.15 ppm; 3.87 A): 2 out of 16 assignments used, quality = 1.00: HA GLU 76 + H VAL 77 OK 99 99 - 100 - 3.6=100 HA GLU 76 + H VAL 377 OK 68 99 - 69 - 3.0/294=17, 2757=12, 2736/4.6=8, 258/3.9=8...(19) HA LEU 86 - H VAL 377 OK 15 100 - 15 - 3087=4, 1736/4.0=2, 300/4.6=2, 258/3.9=1...(6) HA LEU 86 - H VAL 77 OK 15 100 - 15 - 3087=4, 1736/4.0=2, 300/4.7=1, 258/4.0=1...(6) HA ARG 103 - H VAL 377 lone 7 100 - 6 - 3087=1 HA ARG 103 - H VAL 77 lone 6 100 - 6 - 3087=1 HA3 GLY 57 - H VAL 377 lone 6 81 - 7 - HA3 GLY 57 - H VAL 77 lone 5 81 - 6 - HA LEU 118 - H VAL 377 lone 4 100 - 4 - HA LEU 118 - H VAL 77 lone 4 100 - 4 - HA GLU 67 - H VAL 377 lone 3 71 - 5 - 4.0/1015=1 HA GLU 67 - H VAL 77 lone 3 71 - 4 - 4.0/1015=1 HA PRO 98 - H VAL 377 lone 3 68 - 4 - HA PRO 98 - H VAL 77 lone 3 68 - 4 - HA2 GLY 39 - H VAL 377 lone 1 73 - 1 - HA2 GLY 39 - H VAL 77 lone 1 73 - 1 - Peak 304 from n15no.peaks (3.99, 7.78, 114.15 ppm; 5.12 A): 8 out of 24 assignments used, quality = 0.95: HD2 PRO 75 + H VAL 377 OK 53 100 - 53 - 5.6/294=14, 310/4.6=7, 2.2/1017=5, 1735/4.0=5...(14) HD2 PRO 75 + H VAL 77 OK 52 100 - 52 - 8.4=22, 5.6/294=15, 2.2/3286=5, 6.9/1017=5...(9) HB3 SER 79 + H VAL 377 OK 38 100 - 39 - 7.3/295=6, 2847/7.8=5, 301/4.6=5, 6.7/1019=4...(12) HB3 SER 79 + H VAL 77 OK 31 100 - 31 - 7.3/293=6, 326/7.8=5, 8.3/1737=5, 6.7/1019=4...(10) HA PHE 92 + H VAL 377 OK 17 100 - 17 - 3231/4.0=3, 3.6/438=2, 6.7/3298=1 HA PHE 92 + H VAL 77 OK 16 100 - 16 - 3231/4.0=3, 3.6/438=2 HA ILE 100 + H VAL 377 OK 11 90 - 12 - 1735/4.0=2, 6.7/1015=1, 310/4.6=1 HA ILE 100 + H VAL 77 OK 10 90 - 11 - 1735/4.0=2, 6.7/1015=1, 310/4.5=1 HA PRO 112 - H VAL 377 lone 7 92 - 8 - HA GLN 71 - H VAL 377 lone 7 90 - 8 - 6.3/1019=2 HA PRO 112 - H VAL 77 lone 7 92 - 8 - HA GLN 71 - H VAL 77 lone 7 90 - 8 - 6.3/1019=1 HB3 SER 111 - H VAL 377 lone 6 100 - 6 - HB3 SER 111 - H VAL 77 lone 5 100 - 5 - HA ARG 46 - H VAL 377 lone 5 93 - 5 - HA ARG 46 - H VAL 77 lone 5 93 - 5 - HA GLN 105 - H VAL 377 lone 4 81 - 5 - HA GLN 91 - H VAL 377 lone 4 71 - 5 - HA GLN 105 - H VAL 77 lone 4 81 - 5 - QA GLY 121 - H VAL 377 lone 4 87 - 4 - QA GLY 121 - H VAL 77 lone 4 87 - 4 - HA GLN 91 - H VAL 77 lone 4 71 - 5 - QA GLY 127 - H VAL 377 lone 2 65 - 2 - QA GLY 127 - H VAL 77 lone 2 65 - 2 - Peak 305 from n15no.peaks (8.35, 9.83, 119.07 ppm; 5.24 A): 4 out of 4 assignments used, quality = 0.94: H ARG 74 + H GLU 376 OK 74 100 - 74 - 292=26, 4.8/2705=11, 2704/5.6=10, 5.6/2717=10...(18) H ARG 74 + H GLU 76 OK 67 100 - 67 - 7.8=30, 2704/5.6=13, 2706/5.6=12, 6.0/2719=11...(12) H ARG 48 + H GLU 376 OK 13 76 - 18 - 2716/3.5=4, 1739/6.8=3, 2706/5.6=2, 2704/5.6=2...(6) H ARG 48 + H GLU 76 OK 13 76 - 17 - 2716/3.6=4, 1739/6.5=3, 2706/5.6=2, 2704/5.6=2...(6) Peak 306 from n15no.peaks (8.03, 9.83, 119.07 ppm; 4.26 A): 3 out of 10 assignments used, quality = 0.94: H ARG 78 + H GLU 376 OK 75 100 - 75 - 296=26, 4.7/294=13, 4.0/1741=13, 295/4.6=10...(19) H ARG 78 + H GLU 76 OK 68 100 - 68 - 296=23, 4.7/294=13, 4.0/1741=12, 4.0/2770=10...(17) H ARG 108 + H GLU 376 OK 30 95 - 32 - 1250/7.5=3, 499/6.5=3, 500/5.6=3, 4.3/1009=3...(15) H ARG 108 - H GLU 76 OK 29 95 - 30 - 1250/7.5=3, 499/6.6=3, 4.3/1009=3, 500/5.6=3...(15) H LEU 84 - H GLU 376 OK 18 87 - 21 - 2714/3.5=5, 4.5/1008=4, 2670/6.5=2, 2773/6.1=1...(6) H LEU 84 - H GLU 76 OK 17 87 - 20 - 2714/3.6=4, 4.5/1008=3, 2670/6.6=2, 2773/6.3=1...(7) H CYS 49 - H GLU 376 OK 13 100 - 13 - 2714/3.5=2, 757/5.6=2, 4.6/305=1, 756/6.5=1 H CYS 49 - H GLU 76 OK 12 100 - 12 - 2714/3.6=2, 757/5.6=2, 4.6/305=1 H ARG 124 - H GLU 376 poor 8 63 - 12 - 4.0/1014=2, 3.6/308=1, 4.6/307=1, 608/3.5=1 H ARG 124 - H GLU 76 poor 7 63 - 11 - 4.0/1014=2, 3.6/308=1, 4.6/307=1 Peak 307 from n15no.peaks (7.78, 9.83, 119.07 ppm; 3.52 A): 4 out of 10 assignments used, quality = 0.94: H VAL 77 + H GLU 76 OK 72 100 - 72 - 4.5=48, 4.0/1741=8, 4.7/296=7, 4.0/2770=6...(14) H VAL 77 + H GLU 376 OK 71 100 - 71 - 294=25, 3.6/2736=9, 4.0/1741=8, 4.0/2738=8...(23) H ALA 61 + H GLU 76 OK 13 99 - 13 - 2757/3.0=2, 2.9/1014=2, 2756/3.4=1 H ALA 61 + H GLU 376 OK 13 99 - 13 - 2757/3.0=2, 2756/3.3=2, 2.9/1014=2 H ARG 123 - H GLU 376 lone 8 81 - 10 - 2757/3.0=1, 2.9/308=1 H ARG 123 - H GLU 76 lone 8 81 - 10 - 2757/3.0=1, 2.9/308=1 H GLY 94 - H GLU 376 lone 4 99 - 4 - H GLY 94 - H GLU 76 lone 4 99 - 4 - H ALA 117 - H GLU 376 lone 1 76 - 2 - H ALA 117 - H GLU 76 lone 1 76 - 2 - Peak 308 from n15no.peaks (4.33, 9.83, 119.07 ppm; 4.06 A): 2 out of 14 assignments used, quality = 0.97: HA PRO 75 + H GLU 76 OK 92 92 - 100 - 3.6=100 HA PRO 75 + H GLU 376 OK 64 92 - 69 - 2717=14, 3.5/2719=9, 3.6/2705=8, 5.3/2738=8...(24) HA ARG 108 - H GLU 376 OK 17 85 - 21 - 3.0/306=3, 3.4/1009=3, 6.0/1014=3, 2690/5.6=2...(8) HA ARG 108 - H GLU 76 OK 17 85 - 20 - 3.0/306=3, 3.4/1009=3, 6.0/1014=3, 2690/5.6=2...(8) HA GLN 107 - H GLU 376 OK 14 99 - 14 - 3.6/306=3, 2.5/1011=2, 5.7/1009=2, 247/3.7=1 HA GLN 107 - H GLU 76 OK 14 99 - 14 - 3.6/306=3, 2.5/1011=2, 5.7/1009=2, 247/3.6=1 HA ARG 123 - H GLU 376 OK 13 99 - 13 - 2.9/307=1 HA ARG 123 - H GLU 76 OK 12 99 - 12 - 2.9/307=1 HA ALA 61 - H GLU 376 poor 9 87 - 10 - 2.1/1014=2, 3.0/307=2, ~2756=1, ~2757=1 HA ALA 61 - H GLU 76 poor 9 87 - 10 - 2.1/1014=2, 3.0/307=2, ~2757=1 HA LEU 122 - H GLU 376 lone 5 73 - 6 - 3.6/307=1, 3.0/1014=1 HA LEU 122 - H GLU 76 lone 5 73 - 6 - 3.6/307=1, 3.0/1014=1 HB2 SER 111 - H GLU 376 lone 3 71 - 4 - HB2 SER 111 - H GLU 76 lone 3 71 - 4 - Peak 309 from n15no.peaks (4.20, 9.83, 119.07 ppm; 3.69 A): 2 out of 16 assignments used, quality = 1.00: HA GLU 76 + H GLU 76 OK 100 100 - 100 - 3.0=100 HA GLU 76 + H GLU 376 OK 76 100 - 77 - 2736=19, 3.6/294=14, 2.5/2738=12, 258/3.3=9...(24) HA LEU 86 - H GLU 76 OK 13 100 - 14 - 3087/4.5=2, 258/3.4=1 HA LEU 86 - H GLU 376 OK 13 100 - 13 - 3087/4.6=2, 258/3.3=1 HA ARG 103 - H GLU 376 lone 5 95 - 5 - HA ARG 103 - H GLU 76 lone 5 95 - 5 - HA GLU 60 - H GLU 376 lone 4 63 - 7 - 3.6/307=2 HA GLU 60 - H GLU 76 lone 4 63 - 7 - 3.6/307=2 HA GLU 67 - H GLU 376 lone 4 89 - 4 - HA3 GLY 57 - H GLU 376 lone 4 95 - 4 - HA GLU 67 - H GLU 76 lone 4 89 - 4 - HA3 GLY 57 - H GLU 76 lone 4 95 - 4 - HA LEU 118 - H GLU 376 lone 4 100 - 4 - HA LEU 118 - H GLU 76 lone 4 100 - 4 - HA2 GLY 39 - H GLU 376 lone 1 90 - 1 - HA2 GLY 39 - H GLU 76 lone 1 90 - 1 - Peak 310 from n15no.peaks (4.00, 9.83, 119.07 ppm; 4.40 A): 2 out of 20 assignments used, quality = 0.94: HD2 PRO 75 + H GLU 76 OK 78 100 - 78 - 5.6=49, 2.2/2719=16, 1.8/2705=14, 4.8/292=9...(19) HD2 PRO 75 + H GLU 376 OK 71 100 - 71 - 2.2/2719=13, 1.8/2705=12, 3.6/2717=11, 4.8/292=10...(23) HB3 SER 79 - H GLU 376 OK 23 99 - 23 - 7.3/296=6, 8.3/1741=4, 8.3/2770=3, 6.7/1009=2...(8) HB3 SER 79 - H GLU 76 OK 21 99 - 21 - 7.3/296=5, 8.3/1741=4, 8.3/2770=3, 6.7/1009=2...(6) HA ILE 100 - H GLU 376 OK 11 99 - 11 - 999/3.5=1 HA ILE 100 - H GLU 76 OK 10 99 - 10 - 999/3.6=1 HA PHE 92 - H GLU 376 lone 8 97 - 8 - 304/4.6=1 HA PHE 92 - H GLU 76 lone 8 97 - 8 - 304/4.5=1, 3231/6.5=1 HA GLN 71 - H GLU 376 poor 7 73 - 10 - 6.3/1009=2, 313/7.5=1, ~220=1 HA GLN 71 - H GLU 76 lone 7 73 - 10 - 6.3/1009=2 HB3 SER 111 - H GLU 376 lone 7 98 - 7 - HB3 SER 111 - H GLU 76 lone 7 98 - 7 - HA PRO 112 - H GLU 376 lone 7 76 - 9 - HA PRO 112 - H GLU 76 lone 7 76 - 9 - QA GLY 121 - H GLU 376 lone 4 68 - 6 - QA GLY 121 - H GLU 76 lone 4 68 - 6 - HA ARG 46 - H GLU 376 lone 4 78 - 5 - HA ARG 46 - H GLU 76 lone 4 78 - 5 - HA GLN 105 - H GLU 376 lone 3 60 - 5 - HA GLN 105 - H GLU 76 lone 3 60 - 5 - Peak 311 from n15no.peaks (3.20, 9.83, 119.07 ppm; 4.44 A): 4 out of 8 assignments used, quality = 0.96: HD3 PRO 75 + H GLU 76 OK 63 83 - 76 - 5.6=50, 2.2/2719=17, 1.8/310=10, 4.8/292=9...(16) HD3 PRO 75 + H GLU 376 OK 59 83 - 71 - 2.2/2719=13, 3.6/2717=11, 2705=11, 4.8/292=10...(23) QD ARG 74 + H GLU 76 OK 51 100 - 51 - 8.2=16, 5.2/292=9, 6.2/2705=7, 3.2/1012=6...(12) QD ARG 74 + H GLU 376 OK 47 100 - 47 - 5.2/292=10, 3.2/1012=6, 6.2/2705=6, 7.1/2717=5...(16) HD2 ARG 44 - H GLU 376 lone 7 92 - 8 - 1819/4.8=2 HD2 ARG 44 - H GLU 76 lone 7 92 - 8 - 1819/4.8=2 QD ARG 124 - H GLU 376 lone 7 76 - 8 - 3.2/1014=2, 1247/3.5=1, 3.2/1012=1 QD ARG 124 - H GLU 76 lone 6 76 - 8 - 3.2/1014=2, 1247/3.6=1, 3.2/1012=1 Peak 312 from n15no.peaks (4.30, 8.35, 112.81 ppm; 3.35 A): 3 out of 16 assignments used, quality = 0.63: HA ARG 108 + H ARG 374 OK 36 85 - 43 - 3.4/3650=7, 3660=7, 3.0/3658=6, 5.4/3652=4...(14) HA ARG 108 + H ARG 74 OK 36 85 - 42 - 3.4/3650=7, 3660=7, 3.0/3658=5, 5.4/3652=4...(14) HA2 GLY 110 + H ARG 374 OK 10 90 - 11 - 3715/4.6=1, 8.0/3658=1, 8.3/3650=1 HA2 GLY 110 - H ARG 74 poor 10 90 - 11 - 8.0/3658=1, 8.3/3650=1, 3715/4.6=1 HB2 SER 111 - H ARG 374 lone 7 95 - 8 - 3734/3.0=1, 1.8/313=1 HB2 SER 111 - H ARG 74 lone 7 95 - 7 - 3734/3.0=1, 1.8/313=1 HA LEU 122 - H ARG 374 lone 6 93 - 6 - HA LEU 122 - H ARG 74 lone 6 93 - 6 - HB THR 56 - H ARG 374 lone 4 99 - 4 - HA ALA 61 - H ARG 374 lone 4 83 - 5 - HA ALA 61 - H ARG 74 lone 4 83 - 4 - HB THR 56 - H ARG 74 lone 4 99 - 4 - HA ARG 123 - H ARG 374 lone 4 57 - 6 - 3.6/290=1 HA ARG 123 - H ARG 74 lone 3 57 - 6 - HA ALA 55 - H ARG 374 lone 2 89 - 2 - HA ALA 55 - H ARG 74 lone 2 89 - 2 - Peak 313 from n15no.peaks (3.99, 8.35, 112.81 ppm; 3.52 A): 4 out of 24 assignments used, quality = 0.93: HD2 PRO 75 + H ARG 74 OK 64 100 - 64 - 4.8=39, 1.8/2704=14, 5.6/292=5, 2.2/995=4...(13) HD2 PRO 75 + H ARG 374 OK 54 100 - 55 - 2706=12, 1.8/2704=11, 5.6/292=5, 2689/4.8=3...(24) HA GLN 71 + H ARG 374 OK 36 90 - 40 - 5.4/2610=6, 3.6/291=4, 6.4/289=4, 6.0/2647=3...(16) HA GLN 71 + H ARG 74 OK 34 90 - 38 - 5.4/2610=6, 6.4/289=4, 3.6/291=4, 6.3/2604=3...(15) HA ILE 100 - H ARG 374 OK 13 90 - 14 - 3462/4.6=3, 3.0/291=1, 3461/3.6=1, 3.2/1004=1 HA PRO 112 - H ARG 374 OK 12 92 - 13 - 3744/4.6=2, 3746/5.2=2, 1036/3.0=2, ~3799=1 HA ILE 100 - H ARG 74 OK 12 90 - 13 - 3462/4.6=3, 3.0/291=1, 3461/3.6=1, 423/4.1=1 HA PRO 112 - H ARG 74 OK 12 92 - 13 - 3744/4.6=2, 1036/3.0=2, 3746/5.5=2, ~3799=1 HB3 SER 111 - H ARG 374 lone 10 100 - 10 - 1.8/312=2, 3733/3.0=2 HB3 SER 111 - H ARG 74 lone 9 100 - 10 - 1.8/312=2, 3733/3.0=2 HA PHE 92 - H ARG 374 lone 8 100 - 8 - 3230/4.6=2, 3228/5.2=2 HA PHE 92 - H ARG 74 lone 8 100 - 8 - 3230/4.6=2, 3228/5.5=2 HB3 SER 79 - H ARG 374 lone 5 100 - 5 - 8.3/1739=1 HB3 SER 79 - H ARG 74 lone 5 100 - 5 - 8.3/1739=1 HA ARG 46 - H ARG 374 lone 4 93 - 5 - HA ARG 46 - H ARG 74 lone 4 93 - 5 - QA GLY 121 - H ARG 374 lone 4 87 - 4 - QA GLY 121 - H ARG 74 lone 4 87 - 4 - HA GLN 105 - H ARG 374 lone 2 81 - 3 - HA GLN 105 - H ARG 74 lone 2 81 - 3 - HA GLN 91 - H ARG 374 lone 2 71 - 2 - 3219/4.6=1 HA GLN 91 - H ARG 74 lone 2 71 - 2 - QA GLY 127 - H ARG 374 lone 0 65 - 0 - QA GLY 127 - H ARG 74 lone 0 65 - 0 - Peak 314 from n15no.peaks (3.62, 8.35, 112.81 ppm; 3.84 A): 4 out of 4 assignments used, quality = 0.97: HA ARG 70 + H ARG 374 OK 69 100 - 69 - 2610=23, 3.8/2608=8, 3.8/2604=8, 2.5/2098=7...(23) HA ARG 70 + H ARG 74 OK 68 100 - 68 - 2610=23, 3.8/2608=8, 3.8/2604=8, 2.5/2098=7...(23) HD3 PRO 109 + H ARG 374 OK 43 90 - 48 - 4.4/3650=7, 3.8/312=7, 4.8/3658=5, 3673/3.0=4...(15) HD3 PRO 109 + H ARG 74 OK 43 90 - 47 - 4.4/3650=7, 3.8/312=7, 4.8/3658=5, 3673/3.0=4...(15) Peak 315 from n15no.peaks (7.33, 7.99, 115.01 ppm; 3.36 A): 4 out of 6 assignments used, quality = 0.86: H TRP 72 + H LEU 73 OK 61 97 - 63 - 4.5=41, 3.9/750=8, 229/4.2=6, 5.9/316=4...(15) H TRP 72 + H LEU 373 OK 54 97 - 56 - 3.0/317=8, 3.9/750=7, 227/3.6=6, 226=5...(23) H ARG 103 + H LEU 373 OK 11 78 - 14 - 226=1, 227/3.6=1 H ARG 103 + H LEU 73 OK 11 78 - 14 - 226=1, 227/3.6=1 H ILE 100 - H LEU 373 poor 9 65 - 13 - 226=1, 227/3.6=1 H ILE 100 - H LEU 73 poor 8 65 - 12 - 226=1 Peak 316 from n15no.peaks (7.15, 7.99, 115.01 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.63: HD1 TRP 72 + H LEU 73 OK 41 63 - 65 - 5.9=36, 3.8/750=13, 50/3.6=13, 5.9/315=7...(12) HD1 TRP 72 + H LEU 373 OK 38 63 - 61 - 3.8/750=11, 2639/4.3=9, 4.5/317=9, 50/3.6=9...(16) Peak 317 from n15no.peaks (4.89, 7.99, 115.01 ppm; 4.50 A): 2 out of 2 assignments used, quality = 1.00: HA TRP 72 + H LEU 73 OK 100 100 - 100 - 3.6=100 HA TRP 72 + H LEU 373 OK 79 100 - 79 - 3.0/750=15, 3.0/315=15, 4.5/316=12, 231/4.3=12...(21) Peak 318 from n15no.peaks (4.30, 7.99, 115.01 ppm; 4.72 A): 6 out of 18 assignments used, quality = 0.75: HA ARG 108 + H LEU 373 OK 34 96 - 36 - 312/4.6=8, 3.8/319=6, 5.4/3653=4, 5.4/3656=4...(12) HA ARG 108 + H LEU 73 OK 34 96 - 35 - 312/4.6=8, 3.8/319=6, 5.4/3653=4, 5.4/3656=4...(12) HA GLN 107 + H LEU 373 OK 15 73 - 21 - 6.8/319=3, ~530=3, 7.5/3653=2, 7.5/3656=2...(6) HA GLN 107 + H LEU 73 OK 15 73 - 21 - 6.8/319=3, ~530=2, 7.5/3653=2, 7.5/3656=2...(7) HA2 GLY 110 + H LEU 373 OK 11 76 - 14 - 3715/4.0=3, 7.2/319=3, 312/4.6=2, 3715/5.3=2 HA2 GLY 110 + H LEU 73 OK 10 76 - 14 - 7.2/319=3, 3715/3.8=3, 312/4.6=2, 3715/5.3=2 HA LEU 122 - H LEU 373 lone 9 99 - 9 - 312/4.6=1 HA LEU 122 - H LEU 73 lone 9 99 - 9 - 312/4.6=1 HA ARG 123 - H LEU 373 poor 8 76 - 11 - 5.4/4056=1, 1220/4.3=1 HA ARG 123 - H LEU 73 poor 8 76 - 10 - 5.4/4056=1 HB THR 56 - H LEU 373 lone 6 95 - 7 - 114/4.0=1 HB THR 56 - H LEU 73 lone 6 95 - 6 - 114/3.8=1 HB2 SER 111 - H LEU 373 lone 6 99 - 6 - 312/4.6=1, 3734/5.8=1 HB2 SER 111 - H LEU 73 lone 6 99 - 6 - 312/4.6=1, 3734/5.8=1 HA ALA 61 - H LEU 373 lone 5 95 - 5 - 6.3/755=1 HA ALA 61 - H LEU 73 lone 5 95 - 5 - 6.3/755=1 HA ALA 55 - H LEU 373 lone 3 73 - 4 - 2114/4.0=1 HA ALA 55 - H LEU 73 lone 3 73 - 4 - 2114/3.8=1 Peak 319 from n15no.peaks (3.61, 7.99, 115.01 ppm; 4.43 A): 4 out of 4 assignments used, quality = 0.90: HA ARG 70 + H LEU 373 OK 55 98 - 56 - 2610/4.6=12, 1904/4.0=6, 214/2.9=6, 1905/4.0=5...(20) HA ARG 70 + H LEU 73 OK 52 98 - 53 - 2610/4.6=12, 1904/3.8=7, 214/3.0=6, 1905/3.8=6...(16) HD3 PRO 109 + H LEU 373 OK 34 99 - 34 - 314/4.6=5, 3.8/318=4, 3673/5.8=3, 6.7/3653=3...(16) HD3 PRO 109 + H LEU 73 OK 34 99 - 34 - 314/4.6=5, 3.8/318=4, 3673/5.8=3, 6.7/3653=3...(15) Peak 320 from n15no.peaks (8.23, 8.54, 115.25 ppm; 4.42 A): 2 out of 4 assignments used, quality = 0.82: H MET 83 + H SER 379 OK 59 97 - 60 - 349=17, 3.6/2933=14, 4.5/2934=11, 4.6/340=10...(15) H MET 83 + H SER 79 OK 56 97 - 58 - 349=16, 3.6/2933=13, 4.5/2934=10, 4.6/340=9...(15) H GLU 125 - H SER 379 poor 9 87 - 10 - 589/4.6=2, 2903/5.7=1, 604/3.6=1 H GLU 125 - H SER 79 lone 8 87 - 9 - 589/4.6=2, 2903/6.4=1, 604/3.6=1 Peak 321 from n15no.peaks (8.01, 8.54, 115.25 ppm; 4.28 A): 2 out of 10 assignments used, quality = 0.91: H ARG 78 + H SER 79 OK 77 83 - 93 - 4.6=82, 3.0/328=24, 4.9/2833=9, 4.9/2830=8...(14) H ARG 78 + H SER 379 OK 63 83 - 76 - 3.0/328=13, 297=12, 298/3.6=10, 4.9/2833=8...(27) H ARG 108 - H SER 379 OK 14 97 - 14 - 4.3/1035=1, 6.5/325=1, 2826/4.7=1, 2824/4.7=1 H ARG 108 - H SER 79 OK 13 97 - 14 - 4.3/1035=1, 6.5/325=1, 2826/4.6=1, 2824/4.6=1 H CYS 49 - H SER 379 OK 13 81 - 16 - 5.6/1984=5, 4.6/325=3, 757/4.0=1, 4.1/1029=1 H CYS 49 - H SER 79 OK 12 81 - 15 - 5.6/1984=4, 4.6/325=3, 757/4.0=1 H ARG 124 - H SER 379 lone 6 100 - 6 - 4.6/320=1, 1339/4.7=1 H ARG 124 - H SER 79 lone 6 100 - 6 - 4.6/320=1, 1339/4.6=1 H LEU 73 - H SER 379 lone 5 92 - 5 - 4.2/1030=1 H LEU 73 - H SER 79 lone 4 92 - 5 - 4.2/1030=1 Peak 322 from n15no.peaks (7.86, 8.54, 115.25 ppm; 4.00 A): 4 out of 12 assignments used, quality = 0.87: H GLN 82 + H SER 379 OK 57 97 - 60 - 340=20, 2.9/2933=14, 4.3/2934=9, 4.6/320=8...(17) H GLN 82 + H SER 79 OK 53 97 - 55 - 340=18, 2.9/2933=13, 4.3/2934=8, 4.6/320=8...(15) H GLU 85 + H SER 379 OK 21 96 - 23 - 7.6/320=3, 7.3/3997=3, 8.0/324=2, 2905/5.7=2...(8) H GLU 85 + H SER 79 OK 21 96 - 22 - 7.6/320=3, 7.3/3997=3, 8.0/324=2, 355/4.6=1...(8) HE21 GLN 71 - H SER 379 lone 7 100 - 7 - 3.5/2934=2, 192/4.0=1 HE21 GLN 71 - H SER 79 lone 7 100 - 7 - 3.5/2934=2 H ALA 43 - H SER 379 lone 4 100 - 4 - H ALA 43 - H SER 79 lone 3 100 - 3 - H ALA 42 - H SER 379 lone 2 92 - 2 - H ALA 42 - H SER 79 lone 2 92 - 2 - H LEU 118 - H SER 379 lone 2 65 - 2 - H LEU 118 - H SER 79 lone 2 65 - 2 - Peak 323 from n15no.peaks (9.08, 8.54, 115.25 ppm; 4.92 A): 2 out of 2 assignments used, quality = 0.99: H LYS 80 + H SER 79 OK 97 97 - 100 - 4.6=100 H LYS 80 + H SER 379 OK 74 97 - 77 - 4.0/1033=11, 4.5/2847=11, 2901/5.7=9, 2845/4.0=8...(26) Peak 324 from n15no.peaks (7.59, 8.54, 115.25 ppm; 5.24 A): 0 out of 8 assignments used, low quality = 0.39: H LEU 87 - H SER 379 OK 22 83 - 27 - 4.7/3997=11, 6.5/3163=2, 3.6/3088=2, 366=2...(9) H LEU 87 - H SER 79 OK 22 83 - 26 - 4.7/3997=11, 6.5/3163=2, 3.6/3088=2, 366=2...(9) HE21 GLN 59 - H SER 379 poor 9 60 - 14 - 1.7/325=5, 3.5/1031=2, 847/6.3=2, 3.5/1031=2 HE21 GLN 59 - H SER 79 poor 8 60 - 14 - 1.7/325=5, 3.5/1031=2, 847/6.4=2, 3.5/1031=2 H ALA 95 - H SER 379 lone 4 71 - 5 - 7.8/3301=1 H ALA 95 - H SER 79 lone 4 71 - 5 - H GLY 57 - H SER 379 lone 3 65 - 4 - H GLY 57 - H SER 79 lone 3 65 - 4 - Peak 325 from n15no.peaks (6.89, 8.54, 115.25 ppm; 5.04 A): 6 out of 12 assignments used, quality = 0.52: H PHE 50 + H SER 379 OK 14 100 - 14 - 8.9/1984=3, 4.6/321=2, 771/4.0=2, 141/4.6=2 H PHE 50 + H SER 79 OK 14 100 - 14 - 8.9/1984=3, 4.6/321=2, 771/4.0=2, 141/4.6=2 HE22 GLN 59 + H SER 379 OK 11 85 - 13 - 1.7/324=4, 3.5/1031=2, 3.5/1031=2, 855/5.2=1 HE22 GLN 59 + H SER 79 OK 11 85 - 12 - 1.7/324=4, 3.5/1031=2, 3.5/1031=2, 855/5.3=1 HE22 GLN 107 + H SER 79 OK 10 100 - 10 - 512=3, 6.5/321=1 HE22 GLN 107 + H SER 379 OK 10 100 - 10 - 512=3, 6.5/321=1 QD PHE 92 - H SER 379 lone 7 76 - 10 - 3.7/326=1, 2.4/1029=1, 6.9/3301=1 QD PHE 92 - H SER 79 lone 7 76 - 9 - 3.7/326=1, 2.4/1029=1, 6.9/3301=1 HZ PHE 92 - H SER 379 lone 5 100 - 5 - 116/3.6=2 HZ PHE 92 - H SER 79 lone 5 100 - 5 - 116/3.6=1 HE22 GLN 64 - H SER 379 lone 2 73 - 3 - HE22 GLN 64 - H SER 79 lone 2 73 - 3 - Peak 326 from n15no.peaks (3.99, 8.54, 115.25 ppm; 3.49 A): 2 out of 24 assignments used, quality = 0.86: HB3 SER 79 + H SER 79 OK 76 97 - 78 - 4.0=67, 1.8/330=8, 6.1/328=5, 332/4.6=5...(12) HB3 SER 79 + H SER 379 OK 44 97 - 46 - 2847=9, 4.5/323=5, 2845/4.6=4, 2843/2.9=4...(18) HA PHE 92 - H SER 379 lone 7 99 - 7 - 3.7/325=1 HD2 PRO 75 - H SER 379 lone 7 95 - 7 - 301/4.6=2 HA PHE 92 - H SER 79 lone 6 99 - 6 - HD2 PRO 75 - H SER 79 lone 6 95 - 6 - 301/4.6=1 HA GLN 71 - H SER 379 lone 5 99 - 5 - 3.9/2934=1 HA PRO 112 - H SER 379 lone 5 99 - 5 - 3805=1 HA GLN 71 - H SER 79 lone 5 99 - 5 - 3.9/2934=1 HA PRO 112 - H SER 79 lone 5 99 - 5 - 3805=1 HA ILE 100 - H SER 379 lone 3 73 - 5 - HA ILE 100 - H SER 79 lone 3 73 - 4 - HA ARG 46 - H SER 379 lone 3 99 - 3 - HA GLN 91 - H SER 379 lone 3 89 - 3 - HA ARG 46 - H SER 79 lone 3 99 - 3 - HB3 SER 111 - H SER 379 lone 3 99 - 3 - HA GLN 91 - H SER 79 lone 3 89 - 3 - HB3 SER 111 - H SER 79 lone 3 99 - 3 - QA GLY 121 - H SER 379 lone 2 97 - 2 - QA GLY 121 - H SER 79 lone 2 97 - 2 - QA GLY 127 - H SER 379 lone 2 85 - 2 - QA GLY 127 - H SER 79 lone 2 85 - 2 - HA GLN 105 - H SER 379 lone 1 95 - 1 - HA GLN 105 - H SER 79 lone 1 95 - 1 - Peak 327 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 16 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 - 100 - 2.9=100 HB2 SER 79 + H SER 79 OK 76 100 - 76 - 4.0=64, 1.8/326=13, 6.1/328=5, 331/4.6=3...(11) HA SER 79 - H SER 379 OK 40 100 - 41 - 3.0/2847=7, 3.6/323=6, 5.4/328=4, 2843/4.0=3...(17) HB2 SER 79 - H SER 379 OK 37 100 - 37 - 1.8/2847=8, 4.5/323=5, 2842/4.0=3, ~2843=3...(15) HA VAL 77 - H SER 79 OK 36 89 - 41 - 6.8=13, 5.4/328=7, 3.6/321=6, 3.2/2766=5...(11) HA VAL 77 - H SER 379 OK 32 89 - 36 - 3.6/297=6, 3.2/2766=4, 5.4/328=4, 2773/4.6=3...(16) HA PHE 47 - H SER 379 lone 5 95 - 5 - 7.4/1984=2 HA PHE 47 - H SER 79 lone 5 95 - 5 - 7.4/1984=2 HA PRO 109 - H SER 379 lone 4 83 - 5 - HA PRO 126 - H SER 379 lone 4 100 - 4 - HA PRO 109 - H SER 79 lone 4 83 - 5 - HA PRO 126 - H SER 79 lone 4 100 - 4 - HA2 GLY 57 - H SER 379 lone 2 85 - 2 - HA2 GLY 57 - H SER 79 lone 2 85 - 2 - HA GLU 41 - H SER 379 lone 1 73 - 1 - HA GLU 41 - H SER 79 lone 1 73 - 1 - Peak 328 from n15no.peaks (4.61, 8.54, 115.25 ppm; 3.24 A): 2 out of 6 assignments used, quality = 0.70: HA ARG 78 + H SER 79 OK 57 68 - 84 - 3.6=75, 3.0/321=6, 4.2/2833=6, 3.0/1035=5...(12) HA ARG 78 + H SER 379 OK 31 68 - 45 - 3.0/297=6, 4.2/2833=5, 3.0/2825=5, 4.2/2830=4...(20) HA PRO 58 - H SER 379 lone 2 100 - 2 - HA GLU 125 - H SER 379 lone 2 89 - 2 - 3.0/320=1 HA PRO 58 - H SER 79 lone 2 100 - 2 - HA GLU 125 - H SER 79 lone 2 89 - 2 - 3.0/320=1 Peak 329 from n15no.peaks (8.70, 9.09, 119.98 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: H GLU 81 + H LYS 80 OK 99 100 - 99 - 4.7=98, 1049/4.0=13, 1048/4.0=10, 2896/5.1=10...(25) H GLU 81 + H LYS 380 OK 89 100 - 89 - 334=24, 2900/2.9=14, 2888/4.0=12, 3.6/2901=12...(32) H ARG 66 - H LYS 380 poor 8 63 - 12 - 3.3/1043=2, 3.0/333=2, ~282=2, 6.0/1039=1...(7) H ARG 66 - H LYS 80 poor 8 63 - 12 - 3.3/1043=2, 3.0/333=2, ~282=2, 6.0/1039=1...(7) Peak 330 from n15no.peaks (4.44, 8.54, 115.25 ppm; 3.43 A): 2 out of 16 assignments used, quality = 1.00: HA SER 79 + H SER 79 OK 100 100 - 100 - 2.9=100 HB2 SER 79 + H SER 79 OK 76 100 - 76 - 4.0=64, 1.8/326=13, 6.1/328=5, 331/4.6=3...(11) HA SER 79 - H SER 379 OK 40 100 - 41 - 3.0/2847=7, 3.6/323=6, 5.4/328=4, 2843/4.0=3...(17) HB2 SER 79 - H SER 379 OK 37 100 - 37 - 1.8/2847=8, 4.5/323=5, 2842/4.0=3, ~2843=3...(15) HA VAL 77 - H SER 79 OK 36 89 - 41 - 6.8=13, 5.4/328=7, 3.6/321=6, 3.2/2766=5...(11) HA VAL 77 - H SER 379 OK 32 89 - 36 - 3.6/297=6, 3.2/2766=4, 5.4/328=4, 2773/4.6=3...(16) HA PHE 47 - H SER 379 lone 5 95 - 5 - 7.4/1984=2 HA PHE 47 - H SER 79 lone 5 95 - 5 - 7.4/1984=2 HA PRO 109 - H SER 379 lone 4 83 - 5 - HA PRO 126 - H SER 379 lone 4 100 - 4 - HA PRO 109 - H SER 79 lone 4 83 - 5 - HA PRO 126 - H SER 79 lone 4 100 - 4 - HA2 GLY 57 - H SER 379 lone 2 85 - 2 - HA2 GLY 57 - H SER 79 lone 2 85 - 2 - HA GLU 41 - H SER 379 lone 1 73 - 1 - HA GLU 41 - H SER 79 lone 1 73 - 1 - Peak 331 from n15no.peaks (4.44, 9.09, 119.98 ppm; 4.05 A): 3 out of 16 assignments used, quality = 1.00: HA SER 79 + H LYS 80 OK 100 100 - 100 - 3.6=100 HB2 SER 79 + H LYS 80 OK 81 100 - 81 - 4.5=72, 1.8/332=13, 330/4.6=5, 344/4.7=4...(10) HA SER 79 + H LYS 380 OK 50 100 - 50 - 2.9/323=10, 3.0/2845=8, 5.4/2901=6, 6.5/2898=5...(15) HB2 SER 79 - H LYS 380 OK 45 100 - 45 - 1.8/2845=9, 4.0/323=8, 6.5/2901=5, 2842/4.4=4...(15) HA VAL 77 - H LYS 380 OK 16 89 - 18 - 6.8/323=4, 327/4.6=2, 8.8/2845=2, 2773/7.4=2...(8) HA VAL 77 - H LYS 80 poor 10 89 - 11 - 330/4.6=2, 8.8/332=2, 6.3/1042=1 HA PRO 109 - H LYS 380 lone 7 83 - 8 - 2.3/1043=1 HA PRO 109 - H LYS 80 lone 7 83 - 8 - 2.3/1043=1 HA PHE 47 - H LYS 380 lone 3 95 - 3 - HA PHE 47 - H LYS 80 lone 3 95 - 3 - HA PRO 126 - H LYS 380 lone 3 100 - 2 - HA PRO 126 - H LYS 80 lone 2 100 - 2 - HA GLU 41 - H LYS 80 lone 1 73 - 1 - HA2 GLY 57 - H LYS 380 lone 1 85 - 1 - HA GLU 41 - H LYS 380 lone 1 73 - 1 - HA2 GLY 57 - H LYS 80 lone 1 85 - 1 - Peak 332 from n15no.peaks (3.99, 9.09, 119.98 ppm; 4.38 A): 2 out of 24 assignments used, quality = 0.98: HB3 SER 79 + H LYS 80 OK 94 100 - 94 - 4.5=91, 1.8/331=10, 326/4.6=10, 2846/4.7=9...(10) HB3 SER 79 + H LYS 380 OK 62 100 - 62 - 2845=12, 4.0/323=9, 2846/4.6=9, 2847/4.6=8...(16) HD2 PRO 75 - H LYS 380 lone 8 100 - 8 - 301/7.4=1, 2843/3.6=1 HD2 PRO 75 - H LYS 80 lone 6 100 - 6 - 301/7.1=1 HA ILE 100 - H LYS 380 lone 6 90 - 7 - 424/5.1=2, 3.9/1041=1 HA PHE 92 - H LYS 380 lone 6 100 - 6 - HA PRO 112 - H LYS 380 lone 6 92 - 6 - 3805/4.6=1 HA PRO 112 - H LYS 80 lone 6 92 - 6 - 3805/4.6=1 HA ILE 100 - H LYS 80 lone 5 90 - 6 - 424/4.9=2, 3.9/1041=1 HA PHE 92 - H LYS 80 lone 5 100 - 5 - HA ARG 46 - H LYS 380 lone 5 93 - 5 - HA ARG 46 - H LYS 80 lone 5 93 - 5 - HB3 SER 111 - H LYS 380 lone 4 100 - 4 - HB3 SER 111 - H LYS 80 lone 4 100 - 4 - HA GLN 71 - H LYS 380 lone 3 90 - 4 - HA GLN 71 - H LYS 80 lone 3 90 - 3 - HA GLN 91 - H LYS 380 lone 1 71 - 2 - HA GLN 91 - H LYS 80 lone 1 71 - 2 - QA GLY 121 - H LYS 380 lone 1 87 - 1 - QA GLY 121 - H LYS 80 lone 1 87 - 1 - HA GLN 105 - H LYS 380 lone 1 81 - 1 - HA GLN 105 - H LYS 80 lone 1 81 - 1 - QA GLY 127 - H LYS 380 lone 1 65 - 1 - QA GLY 127 - H LYS 80 lone 1 65 - 1 - Peak 333 from n15no.peaks (3.79, 9.09, 119.98 ppm; 4.57 A): 2 out of 22 assignments used, quality = 1.00: HA LYS 80 + H LYS 80 OK 100 100 - 100 - 2.9=100 HA LYS 80 + H LYS 380 OK 88 100 - 89 - 2901=16, 3.6/334=16, 3.0/2898=12, 3.0/2899=12...(29) HA ARG 66 - H LYS 380 OK 21 92 - 23 - 2.5/1043=2, ~282=2, 740/4.0=2, 739/4.0=2...(13) HA ARG 66 - H LYS 80 OK 21 92 - 23 - 2.5/1043=2, ~282=2, 740/4.0=2, 739/4.0=2...(13) HA LEU 84 - H LYS 380 OK 16 78 - 21 - ~2904=5, 7.6/1650=4, ~387=2, 2.5/1040=2...(7) HA LEU 84 - H LYS 80 OK 16 78 - 20 - ~2904=5, 7.6/1650=4, ~387=2, 2.5/1040=2...(7) HA GLU 113 - H LYS 380 OK 13 95 - 14 - 3825/4.6=2 HA GLU 113 - H LYS 80 OK 12 95 - 13 - 3825/4.7=2 HA LEU 45 - H LYS 380 poor 9 78 - 12 - 3.0/1040=1, 739/4.0=1, ~284=1, 740/4.0=1 HA LEU 45 - H LYS 80 poor 9 78 - 11 - 3.0/1040=1, 739/4.0=1, ~284=1, 286/4.0=1 HA LEU 62 - H LYS 380 lone 8 100 - 8 - HA LEU 62 - H LYS 80 lone 8 100 - 8 - HD3 PRO 112 - H LYS 380 lone 5 81 - 6 - HD3 PRO 112 - H LYS 80 lone 5 81 - 6 - HA2 GLY 94 - H LYS 380 lone 4 100 - 4 - HA2 GLY 94 - H LYS 80 lone 4 100 - 4 - HA VAL 104 - H LYS 380 lone 3 96 - 3 - HA VAL 104 - H LYS 80 lone 3 96 - 3 - HD3 PRO 58 - H LYS 380 lone 2 57 - 3 - HD3 PRO 58 - H LYS 80 lone 1 57 - 3 - HA3 GLY 94 - H LYS 380 lone 1 63 - 1 - HA3 GLY 94 - H LYS 80 lone 1 63 - 1 - Peak 334 from n15no.peaks (9.10, 8.71, 116.92 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.98: H LYS 80 + H GLU 81 OK 87 100 - 87 - 4.7=68, 4.0/1049=10, 4.0/1048=8, 5.1/2896=8...(25) H LYS 80 + H GLU 381 OK 81 100 - 81 - 329=15, 2.9/2900=11, 4.0/2888=10, 4.0/2889=9...(31) Peak 335 from n15no.peaks (7.86, 8.71, 116.92 ppm; 3.45 A): 3 out of 12 assignments used, quality = 0.94: H GLN 82 + H GLU 81 OK 72 97 - 75 - 4.6=43, 4.6/2920=8, 4.6/2921=7, 4.9/2913=6...(24) H GLN 82 + H GLU 381 OK 71 97 - 73 - 339=20, 3.6/2915=9, 1053/3.0=7, 4.6/350=6...(31) H GLU 85 + H GLU 381 OK 26 96 - 27 - 4.6/337=3, 2916/3.0=3, 7.6/350=2, 1086/3.9=2...(13) H GLU 85 - H GLU 81 OK 24 96 - 25 - 4.6/337=3, 2916/3.0=2, 7.6/350=2, 1086/4.0=2...(12) H ALA 43 - H GLU 381 lone 7 100 - 7 - 696/5.0=1 H ALA 43 - H GLU 81 lone 7 100 - 7 - 696/5.1=1 HE21 GLN 71 - H GLU 381 lone 4 100 - 4 - HE21 GLN 71 - H GLU 81 lone 4 100 - 4 - H ALA 42 - H GLU 381 lone 2 92 - 2 - H ALA 42 - H GLU 81 lone 2 92 - 2 - H LEU 118 - H GLU 381 lone 2 65 - 2 - H LEU 118 - H GLU 81 lone 1 65 - 2 - Peak 336 from n15no.peaks (8.25, 8.71, 116.92 ppm; 4.71 A): 2 out of 4 assignments used, quality = 0.94: H MET 83 + H GLU 381 OK 76 95 - 80 - 350=24, 4.6/339=14, 2903/3.6=12, 338/4.6=11...(24) H MET 83 + H GLU 81 OK 73 95 - 78 - 7.6=24, 4.6/339=15, 2918/3.0=12, 2903/3.6=10...(23) H GLU 125 - H GLU 381 OK 16 100 - 16 - 2903/3.6=3, 2918/3.0=3, 338/4.6=2, 1334/3.9=1 H GLU 125 - H GLU 81 OK 15 100 - 15 - 2918/3.0=3, 2903/3.6=3, 338/4.6=2, 1334/4.0=1 Peak 337 from n15no.peaks (8.04, 8.71, 116.92 ppm; 5.06 A): 4 out of 10 assignments used, quality = 0.95: H LEU 84 + H GLU 381 OK 63 97 - 64 - 4.6/350=14, 2917/3.0=14, 5.9/1649=11, 2904/3.6=9...(17) H LEU 84 + H GLU 81 OK 59 97 - 60 - 4.6/350=14, 2917/3.0=11, 5.9/1649=10, 2904/3.6=8...(16) H ARG 78 + H GLU 381 OK 46 97 - 47 - 7.1/334=8, 7.3/2846=7, 297/7.8=5, 5.8/344=5...(18) H ARG 78 + H GLU 81 OK 41 97 - 43 - 7.1/334=9, 7.3/2846=7, 5.8/344=5, 2917/3.0=4...(18) H CYS 49 - H GLU 381 OK 10 97 - 10 - 2917/3.0=2, 2904/3.6=1 H CYS 49 - H GLU 81 lone 10 97 - 10 - 2917/3.0=2 H ARG 108 - H GLU 381 lone 6 81 - 7 - H ARG 108 - H GLU 81 lone 5 81 - 7 - H GLY 106 - H GLU 381 lone 3 60 - 5 - 2917/3.0=1 H GLY 106 - H GLU 81 lone 3 60 - 5 - 2917/3.0=1 Peak 338 from n15no.peaks (8.25, 7.85, 118.66 ppm; 3.55 A): 4 out of 4 assignments used, quality = 0.88: H MET 83 + H GLN 82 OK 67 99 - 67 - 4.6=45, 350/4.6=7, 4.5/1056=6, 2918/3.6=6...(17) H MET 83 + H GLN 382 OK 55 99 - 56 - 347=11, 350/4.6=7, 352/2.9=5, 2918/3.6=5...(24) H GLU 125 + H GLN 382 OK 12 100 - 12 - 2918/3.6=1, 336/4.6=1 H GLU 125 + H GLN 82 OK 11 100 - 11 - 2918/3.6=1, 336/4.6=1 Peak 339 from n15no.peaks (8.72, 7.85, 118.66 ppm; 3.61 A): 2 out of 2 assignments used, quality = 0.93: H GLU 81 + H GLN 82 OK 76 97 - 79 - 4.6=49, 2920/4.6=8, 2921/4.6=8, 2913/4.9=7...(24) H GLU 81 + H GLN 382 OK 72 97 - 74 - 335=15, 2915/3.6=10, 3.0/1053=8, 350/4.6=7...(32) Peak 340 from n15no.peaks (8.56, 7.85, 118.66 ppm; 3.98 A): 2 out of 8 assignments used, quality = 0.74: H SER 79 + H GLN 382 OK 51 93 - 55 - 322=14, 2933/2.9=14, 2934/4.3=9, 320/4.6=7...(17) H SER 79 + H GLN 82 OK 47 93 - 50 - 322=13, 2933/2.9=12, 2934/4.3=8, 320/4.6=7...(14) H GLU 60 - H GLN 382 lone 4 78 - 5 - H GLU 60 - H GLN 82 lone 4 78 - 5 - H GLN 105 - H GLN 382 lone 2 81 - 3 - H GLN 105 - H GLN 82 lone 2 81 - 3 - H GLY 39 - H GLN 382 lone 2 78 - 3 - 6.5/1055=1 H GLY 39 - H GLN 82 lone 2 78 - 3 - Peak 341 from n15no.peaks (3.94, 7.85, 118.66 ppm; 3.54 A): 1 out of 20 assignments used, quality = 0.96: HA GLN 82 + H GLN 82 OK 96 96 - 100 - 2.9=100 HA GLN 82 - H GLN 382 OK 43 96 - 45 - 3.6/338=9, 3190=6, 3.3/1056=4, 6.4/339=4...(22) HA ALA 115 - H GLN 382 lone 9 100 - 9 - 2.9/534=1, 6.8/1057=1 HA ALA 115 - H GLN 82 lone 9 100 - 9 - 2.9/534=1, 6.8/1057=1 QA GLY 106 - H GLN 382 lone 6 97 - 7 - 4.3/3622=1, 5.5/3625=1 QA GLY 106 - H GLN 82 lone 6 97 - 7 - 4.3/3622=1, 5.5/3625=1 HA ALA 116 - H GLN 382 lone 6 90 - 6 - 5.0/3904=1 HA ALA 116 - H GLN 82 lone 5 90 - 6 - 5.0/3904=1 HA GLN 59 - H GLN 382 lone 4 92 - 4 - HA GLN 59 - H GLN 82 lone 4 92 - 4 - HA LEU 89 - H GLN 382 lone 4 100 - 4 - HA LEU 89 - H GLN 82 lone 3 100 - 3 - HA LEU 65 - H GLN 382 lone 2 76 - 2 - HA LEU 65 - H GLN 82 lone 2 76 - 2 - QA GLY 127 - H GLN 382 lone 2 65 - 2 - QA GLY 127 - H GLN 82 lone 1 65 - 2 - QD PRO 38 - H GLN 382 lone 1 95 - 1 - QD PRO 38 - H GLN 82 lone 1 95 - 1 - HA GLN 91 - H GLN 382 lone 1 60 - 2 - HA GLN 91 - H GLN 82 lone 1 60 - 1 - Peak 342 from n15no.peaks (4.44, 7.85, 118.66 ppm; 4.48 A): 8 out of 16 assignments used, quality = 0.91: HA SER 79 + H GLN 382 OK 46 100 - 46 - 2.9/340=16, ~2933=8, 7.0/339=6, 344/4.6=5...(13) HA SER 79 + H GLN 82 OK 41 100 - 41 - 2.9/340=15, ~2933=7, 7.0/339=7, 5.4/2905=4...(12) HB2 SER 79 + H GLN 382 OK 34 100 - 34 - 4.0/340=13, 344/4.6=4, 8.0/339=4, 6.5/2905=3...(10) HB2 SER 79 + H GLN 82 OK 29 100 - 29 - 4.0/340=12, 8.0/339=5, 6.5/2905=3, 7.1/1060=2...(8) HA PRO 109 + H GLN 382 OK 14 83 - 16 - 2.3/1062=2, 2.3/1059=2 HA PRO 109 + H GLN 82 OK 13 83 - 16 - 2.3/1062=2, 2.3/1059=2 HA VAL 77 + H GLN 382 OK 13 89 - 15 - 6.8/340=6, 6.3/1060=2, 7.8/2836=1, 344/4.6=1 HA VAL 77 + H GLN 82 OK 12 89 - 14 - 6.8/340=5, 6.3/1060=2, 7.8/2836=1, 344/4.6=1 HA PRO 126 - H GLN 382 lone 7 100 - 7 - 5.9/338=2, 2.3/1062=1 HA PRO 126 - H GLN 82 lone 7 100 - 7 - 5.9/338=1, 2.3/1062=1 HA GLU 41 - H GLN 382 lone 4 73 - 5 - 4.8/1055=2 HA GLU 41 - H GLN 82 lone 4 73 - 5 - 4.8/1055=2 HA PHE 47 - H GLN 382 lone 3 95 - 3 - HA PHE 47 - H GLN 82 lone 3 95 - 3 - HA2 GLY 57 - H GLN 382 lone 1 85 - 2 - HA2 GLY 57 - H GLN 82 lone 1 85 - 2 - Peak 343 from n15no.peaks (4.73, 7.85, 118.66 ppm; 4.73 A): 0 out of 2 assignments used, low quality = 0.00: HA HIS 51 - H GLN 382 lone 4 100 - 4 - HA HIS 51 - H GLN 82 lone 4 100 - 4 - Peak 344 from n15no.peaks (4.44, 8.71, 116.92 ppm; 3.85 A): 6 out of 16 assignments used, quality = 0.93: HA SER 79 + H GLU 81 OK 51 100 - 51 - 7.0=17, 3.6/334=12, 3.0/2846=8, 7.2/2896=4...(14) HA SER 79 + H GLU 381 OK 49 100 - 49 - 3.6/334=11, 3.0/2846=8, 5.4/2900=6, 6.5/2888=4...(17) HB2 SER 79 + H GLU 81 OK 42 100 - 42 - 8.0=11, 4.5/334=10, 1.8/2846=9, 7.8/2896=3...(10) HB2 SER 79 + H GLU 381 OK 41 100 - 42 - 1.8/2846=9, 4.5/334=9, 6.5/2900=4, 7.1/2889=4...(14) HA VAL 77 + H GLU 381 OK 12 89 - 14 - 3.6/337=3, 8.8/2846=2, 3.0/1051=2, 6.3/1048=1 HA VAL 77 + H GLU 81 OK 11 89 - 13 - 3.6/337=3, 8.8/2846=2, 3.0/1051=1 HA PRO 109 - H GLU 381 lone 7 83 - 8 - 2.3/1049=1 HA PRO 109 - H GLU 81 lone 6 83 - 8 - 2.3/1049=1 HA PRO 126 - H GLU 381 lone 5 100 - 5 - HA PRO 126 - H GLU 81 lone 5 100 - 4 - HA PHE 47 - H GLU 381 lone 3 95 - 3 - HA PHE 47 - H GLU 81 lone 3 95 - 3 - HA GLU 41 - H GLU 381 lone 2 73 - 2 - HA GLU 41 - H GLU 81 lone 2 73 - 2 - HA2 GLY 57 - H GLU 381 lone 1 85 - 1 - HA2 GLY 57 - H GLU 81 lone 1 85 - 1 - Peak 345 from n15no.peaks (3.83, 8.71, 116.92 ppm; 3.41 A): 2 out of 22 assignments used, quality = 1.00: HA GLU 81 + H GLU 81 OK 100 100 - 100 - 3.0=100 HA GLU 81 + H GLU 381 OK 75 100 - 75 - 2915=18, 3.6/339=10, 3.0/2920=9, 3.0/2921=9...(28) HD2 PRO 126 - H GLU 381 lone 3 97 - 3 - HA3 GLY 110 - H GLU 381 lone 3 95 - 3 - HD3 PRO 112 - H GLU 381 lone 3 68 - 5 - 3.0/1049=1 HD2 PRO 126 - H GLU 81 lone 3 97 - 3 - HD3 PRO 112 - H GLU 81 lone 3 68 - 5 - 3.0/1049=1 HA3 GLY 110 - H GLU 81 lone 3 95 - 3 - HA ARG 48 - H GLU 381 lone 3 100 - 3 - HA ARG 48 - H GLU 81 lone 3 100 - 3 - HA GLU 54 - H GLU 381 lone 2 100 - 2 - HA GLU 54 - H GLU 81 lone 2 100 - 2 - HD3 PRO 98 - H GLU 381 lone 2 100 - 2 - HD3 PRO 98 - H GLU 81 lone 2 100 - 2 - HD3 PRO 58 - H GLU 381 lone 2 89 - 2 - HD3 PRO 58 - H GLU 81 lone 2 89 - 2 - HD2 PRO 40 - H GLU 381 lone 1 95 - 1 - HD2 PRO 40 - H GLU 81 lone 1 95 - 1 - HD2 PRO 97 - H GLU 381 lone 1 93 - 1 - QA GLY 128 - H GLU 381 lone 1 99 - 1 - HD2 PRO 97 - H GLU 81 lone 1 93 - 1 - QA GLY 128 - H GLU 81 lone 1 99 - 1 - Peak 346 from n15no.peaks (3.98, 8.71, 116.92 ppm; 4.06 A): 5 out of 28 assignments used, quality = 0.90: HB3 SER 79 + H GLU 381 OK 45 89 - 51 - 4.5/334=10, 2846=9, 1.8/344=7, 3.0/344=6...(16) HA GLN 82 + H GLU 81 OK 44 65 - 67 - 6.4=25, 2.9/339=17, 3.6/350=11, 2.5/1050=8...(15) HA GLN 82 + H GLU 381 OK 41 65 - 63 - 2.9/339=16, 3.6/350=12, 5.4/2915=8, 2.5/1050=7...(21) HB3 SER 79 + H GLU 81 OK 40 89 - 45 - 8.0=13, 4.5/334=11, 1.8/344=7, 3.0/344=7...(11) HA PRO 112 + H GLU 381 OK 10 100 - 10 - 6.1/3830=2, 2.3/1049=2, 6.1/3831=1, 5.4/3825=1 HA PRO 112 - H GLU 81 lone 10 100 - 10 - 6.1/3830=2, 2.3/1049=2, 6.1/3831=1, 5.4/3825=1 HB3 SER 111 - H GLU 81 lone 5 93 - 5 - HB3 SER 111 - H GLU 381 lone 5 93 - 5 - HA ARG 46 - H GLU 381 lone 4 100 - 4 - 6.3/1046=1 HA GLN 71 - H GLU 381 lone 4 100 - 4 - HA ARG 46 - H GLU 81 lone 4 100 - 4 - 6.3/1046=1 HA GLN 71 - H GLU 81 lone 4 100 - 3 - HD2 PRO 75 - H GLU 381 lone 3 83 - 4 - HD2 PRO 75 - H GLU 81 lone 3 83 - 4 - HA PHE 92 - H GLU 381 lone 3 95 - 3 - HA PHE 92 - H GLU 81 lone 3 95 - 3 - QA GLY 127 - H GLU 381 lone 2 96 - 2 - QA GLY 127 - H GLU 81 lone 2 96 - 2 - QA GLY 106 - H GLU 381 lone 2 63 - 3 - QA GLY 106 - H GLU 81 lone 2 63 - 3 - HA GLN 59 - H GLU 381 lone 2 73 - 2 - HA GLN 91 - H GLU 381 lone 2 97 - 2 - HA GLN 59 - H GLU 81 lone 2 73 - 2 - HA GLN 91 - H GLU 81 lone 2 97 - 2 - HA GLN 105 - H GLU 381 lone 1 99 - 1 - HA GLN 105 - H GLU 81 lone 1 99 - 1 - QA GLY 121 - H GLU 381 lone 1 100 - 1 - QA GLY 121 - H GLU 81 lone 1 100 - 1 - Peak 347 from n15no.peaks (7.86, 8.24, 119.02 ppm; 3.25 A): 4 out of 12 assignments used, quality = 0.91: H GLN 82 + H MET 83 OK 55 97 - 57 - 4.6=35, 4.6/350=6, 1056/4.5=5, 3.6/2918=4...(15) H GLN 82 + H MET 383 OK 49 97 - 51 - 338=14, 4.6/350=6, 2.9/352=5, 3.6/2918=4...(23) H GLU 85 + H MET 383 OK 42 96 - 44 - 356=6, 4.6/353=6, 355/4.6=5, 4.0/3014=4...(20) H GLU 85 + H MET 83 OK 35 96 - 36 - 7.6=8, 355/4.6=5, 4.0/3014=4, 385/3.6=3...(12) H ALA 43 - H MET 83 lone 6 100 - 6 - H ALA 43 - H MET 383 lone 5 100 - 5 - HE21 GLN 71 - H MET 383 lone 5 100 - 5 - HE21 GLN 71 - H MET 83 lone 5 100 - 5 - H ALA 42 - H MET 383 lone 3 92 - 3 - H ALA 42 - H MET 83 lone 3 92 - 3 - H LEU 118 - H MET 83 lone 2 65 - 3 - H LEU 118 - H MET 383 lone 2 65 - 2 - Peak 348 from n15no.peaks (8.05, 8.24, 119.02 ppm; 3.31 A): 4 out of 10 assignments used, quality = 0.91: H LEU 84 + H MET 383 OK 65 100 - 65 - 353=17, 3.6/351=7, 2978/3.0=6, 4.1/2988=5...(26) H LEU 84 + H MET 83 OK 61 100 - 61 - 4.6=38, 3.3/3014=5, 1078/4.0=5, 5.0/2984=4...(13) H ARG 78 + H MET 383 OK 19 68 - 28 - 4.6/320=5, 4.5/1069=4, 4.0/1077=3, 1022/4.9=2...(10) H ARG 78 + H MET 83 OK 18 68 - 27 - 4.6/320=5, 4.5/1069=4, 4.0/1077=3, 1022/4.9=2...(10) H CYS 49 - H MET 383 lone 4 71 - 6 - H CYS 49 - H MET 83 lone 4 71 - 6 - H GLY 106 - H MET 383 lone 3 93 - 3 - H GLY 106 - H MET 83 lone 3 93 - 3 - H ALA 102 - H MET 383 lone 0 60 - 1 - H ALA 102 - H MET 83 lone 0 60 - 1 - Peak 349 from n15no.peaks (8.53, 8.24, 119.02 ppm; 4.66 A): 2 out of 8 assignments used, quality = 0.85: H SER 79 + H MET 383 OK 62 98 - 64 - 320=21, 2933/3.6=15, 2934/4.4=12, 322/4.6=8...(16) H SER 79 + H MET 83 OK 59 98 - 61 - 320=20, 2933/3.6=13, 2934/4.5=10, 322/4.6=8...(14) H LEU 68 - H MET 383 lone 8 85 - 9 - 4.0/1069=3, 4.8/1075=2, 4.0/1077=2 H LEU 68 - H MET 83 lone 8 85 - 9 - 4.0/1069=3, 4.8/1075=2, 4.0/1077=2 H LEU 89 - H MET 383 lone 4 73 - 6 - 7.5/1074=1 H LEU 89 - H MET 83 lone 4 73 - 5 - 7.5/1074=1 H ALA 116 - H MET 83 lone 3 68 - 5 - 5.2/1077=1, 2.9/1076=1 H ALA 116 - H MET 383 lone 3 68 - 5 - 5.2/1077=1, 2.9/1076=1 Peak 350 from n15no.peaks (8.71, 8.24, 119.02 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.94: H GLU 81 + H MET 383 OK 76 100 - 76 - 336=17, 339/4.6=13, 4.6/338=11, 3.6/2903=11...(25) H GLU 81 + H MET 83 OK 74 100 - 74 - 7.6=21, 339/4.6=14, 3.0/2918=10, 3.6/2903=9...(23) Peak 351 from n15no.peaks (3.67, 8.24, 119.02 ppm; 3.56 A): 2 out of 6 assignments used, quality = 1.00: HA MET 83 + H MET 83 OK 99 99 - 100 - 2.9=100 HA MET 83 + H MET 383 OK 72 99 - 73 - 2979=11, 3.6/353=9, 4.1/1068=8, 3.0/2988=8...(26) HD2 PRO 109 - H MET 383 OK 14 99 - 14 - 312/4.0=2, 696/4.0=2, 692/4.9=1, 691/4.9=1 HD2 PRO 109 - H MET 83 OK 14 99 - 14 - 312/4.0=2, 696/4.0=2, 692/4.9=1, 691/4.9=1 HD3 PRO 40 - H MET 83 lone 0 63 - 1 - HD3 PRO 40 - H MET 383 lone 0 63 - 1 - Peak 352 from n15no.peaks (3.96, 8.24, 119.02 ppm; 3.93 A): 2 out of 26 assignments used, quality = 1.00: HA GLN 82 + H MET 83 OK 100 100 - 100 - 3.6=100 HA GLN 82 + H MET 383 OK 51 100 - 51 - 2.9/338=12, 5.3/351=6, 6.4/350=5, 5.4/2918=4...(18) HA GLN 71 - H MET 383 poor 10 76 - 13 - 8.6/1072=2, 8.4/1076=2, 8.6/1073=1, 8.4/1075=1 HA GLN 71 - H MET 83 poor 9 76 - 12 - 8.6/1072=2, 8.4/1076=2, 8.6/1073=1, 8.4/1075=1 HA LEU 89 - H MET 383 lone 5 83 - 6 - HA LEU 89 - H MET 83 lone 5 83 - 6 - QA GLY 106 - H MET 383 lone 5 100 - 4 - QA GLY 106 - H MET 83 lone 4 100 - 4 - HA ALA 115 - H MET 383 lone 4 85 - 5 - HA GLN 59 - H MET 83 lone 4 100 - 4 - HA ALA 115 - H MET 83 lone 4 85 - 5 - HA GLN 59 - H MET 383 lone 4 100 - 4 - HA GLN 91 - H MET 383 lone 3 93 - 4 - HA GLN 91 - H MET 83 lone 3 93 - 3 - HA PRO 112 - H MET 383 lone 2 73 - 3 - HA PRO 112 - H MET 83 lone 2 73 - 3 - HA ARG 46 - H MET 383 lone 2 71 - 3 - HA ARG 46 - H MET 83 lone 2 71 - 3 - HA GLN 105 - H MET 383 lone 1 87 - 1 - HA GLN 105 - H MET 83 lone 1 87 - 1 - QA GLY 127 - H MET 383 lone 1 96 - 1 - QA GLY 127 - H MET 83 lone 1 96 - 1 - QA GLY 121 - H MET 383 lone 1 81 - 1 - QA GLY 121 - H MET 83 lone 1 81 - 1 - QD PRO 38 - H MET 83 lone 0 63 - 1 - QD PRO 38 - H MET 383 lone 0 63 - 1 - Peak 353 from n15no.peaks (8.25, 8.05, 118.79 ppm; 3.42 A): 4 out of 4 assignments used, quality = 0.90: H MET 83 + H LEU 384 OK 64 95 - 68 - 348=17, 351/3.6=7, 3014/3.2=6, 2.9/2978=6...(27) H MET 83 + H LEU 84 OK 62 95 - 66 - 4.6=42, 3014/3.3=6, 4.0/1078=6, 356/4.6=5...(15) H GLU 125 + H LEU 384 OK 15 100 - 15 - 2979/3.6=2, 3014/3.2=2, 2986/4.5=2, 2988/4.5=1...(8) H GLU 125 + H LEU 84 OK 15 100 - 15 - 2979/3.6=2, 2986/4.1=2, 3014/3.3=2, 2988/4.1=2...(8) Peak 354 from n15no.peaks (7.88, 8.05, 118.79 ppm; 3.27 A): 4 out of 12 assignments used, quality = 0.90: H GLU 85 + H LEU 84 OK 60 100 - 60 - 4.6=36, 4.0/3013=9, 3024/4.5=5, 5.2/3022=5...(12) H GLU 85 + H LEU 384 OK 58 100 - 58 - 355=16, 4.0/3013=6, 3.6/3019=6, 3012/3.2=5...(20) H GLN 82 + H LEU 384 OK 24 68 - 36 - 4.6/353=6, 3.6/2917=6, 338/4.6=4, 4.6/337=2...(18) H GLN 82 + H LEU 84 OK 23 68 - 34 - 7.7=8, 4.6/353=6, 3.6/2917=4, 1061/4.1=2...(12) H ALA 43 - H LEU 384 lone 5 89 - 6 - H ALA 43 - H LEU 84 lone 5 89 - 6 - H ALA 42 - H LEU 384 lone 5 100 - 5 - H ALA 42 - H LEU 84 lone 5 100 - 5 - HE21 GLN 71 - H LEU 384 lone 5 96 - 5 - HE21 GLN 71 - H LEU 84 lone 5 96 - 5 - H VAL 119 - H LEU 84 lone 1 63 - 2 - H VAL 119 - H LEU 384 lone 1 63 - 2 - Peak 355 from n15no.peaks (8.05, 7.87, 117.57 ppm; 3.37 A): 4 out of 10 assignments used, quality = 0.88: H LEU 84 + H GLU 85 OK 63 100 - 63 - 4.6=40, 3013/4.0=9, 3025/5.1=5, 3022/5.2=5...(13) H LEU 84 + H GLU 385 OK 59 100 - 60 - 354=15, 3013/4.0=6, 3019/3.6=6, 3.3/3012=6...(22) H ARG 78 + H GLU 385 OK 11 68 - 16 - 4.5/1083=2, 4.6/322=2, 3013/4.0=1, 3019/3.6=1 H ARG 78 + H GLU 85 OK 11 68 - 16 - 4.5/1083=2, 4.6/322=2, 3013/4.0=1, 3019/3.6=1 H GLY 106 - H GLU 385 lone 5 93 - 5 - H GLY 106 - H GLU 85 lone 4 93 - 5 - H CYS 49 - H GLU 385 lone 4 71 - 5 - 759/3.6=1 H CYS 49 - H GLU 85 lone 4 71 - 5 - 759/3.6=1 H ALA 102 - H GLU 385 lone 1 60 - 1 - H ALA 102 - H GLU 85 lone 1 60 - 1 - Peak 356 from n15no.peaks (8.25, 7.87, 117.57 ppm; 4.69 A): 4 out of 4 assignments used, quality = 0.93: H MET 83 + H GLU 385 OK 71 95 - 76 - 353/4.6=12, 4.6/355=11, 3014/4.0=10, 347=9...(28) H MET 83 + H GLU 85 OK 65 95 - 69 - 7.6=23, 353/4.6=12, 3014/4.0=11, 3.6/385=7...(22) H GLU 125 + H GLU 385 OK 17 100 - 17 - 3014/4.0=3, 353/4.6=3, 2979/6.9=2, 2986/7.5=1...(7) H GLU 125 + H GLU 85 OK 17 100 - 17 - 3014/4.0=3, 353/4.6=3, 2979/6.9=1, 2986/7.9=1...(6) Peak 357 from n15no.peaks (7.57, 7.87, 117.57 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.92: H LEU 87 + H GLU 385 OK 75 100 - 75 - 3011/4.0=14, 3017/3.6=14, 359/4.6=14, 4.5/358=11...(25) H LEU 87 + H GLU 85 OK 70 100 - 70 - 8.0=18, 3011/4.0=14, 359/4.5=13, 3017/3.6=13...(20) Peak 358 from n15no.peaks (7.20, 7.87, 117.57 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.86: H LEU 86 + H GLU 85 OK 66 95 - 70 - 4.5=46, 3009/4.0=7, 4.5/357=6, 3016/3.6=5...(15) H LEU 86 + H GLU 385 OK 59 95 - 62 - 360=14, 4.5/357=7, 3009/4.0=6, 380/3.0=5...(30) HD1 TRP 72 - H GLU 385 poor 9 68 - 13 - 225/7.1=2, 3009/4.0=1, 222/3.1=1, 3016/3.6=1 HZ PHE 47 - H GLU 85 poor 8 76 - 11 - 3009/4.0=1, 294/1089=1, 3086/5.8=1 HZ PHE 47 - H GLU 385 poor 8 76 - 11 - 3009/4.0=1, 294/1089=1 HD1 TRP 72 - H GLU 85 poor 8 68 - 12 - 225/7.3=2, 3009/4.0=1, 222/3.4=1, 3086/5.8=1 Peak 359 from n15no.peaks (7.57, 7.19, 118.75 ppm; 3.29 A): 2 out of 4 assignments used, quality = 0.93: H LEU 87 + H LEU 386 OK 74 100 - 74 - 363=14, 3084/3.8=7, 3083/3.8=6, 4.5/362=6...(35) H LEU 87 + H LEU 86 OK 71 100 - 71 - 4.5=38, 4.7/1099=6, 4.5/362=6, 357/4.5=5...(20) H ARG 46 - H LEU 86 lone 6 76 - 7 - H ARG 46 - H LEU 386 lone 5 76 - 7 - Peak 360 from n15no.peaks (7.88, 7.19, 118.75 ppm; 3.52 A): 6 out of 12 assignments used, quality = 0.94: H GLU 85 + H LEU 86 OK 72 100 - 72 - 4.5=47, 4.0/3009=7, 357/4.5=6, 3.6/3016=5...(17) H GLU 85 + H LEU 386 OK 65 100 - 65 - 358=17, 357/4.6=7, 4.0/3009=7, 3.0/380=6...(31) H GLN 82 + H LEU 386 OK 13 68 - 19 - 6.3/382=3, 3.3/1094=2, 2.9/381=2, 7.7/361=2...(9) H GLN 82 + H LEU 86 OK 12 68 - 18 - 6.3/382=3, 3.3/1094=2, 2.9/381=2, 7.7/361=2...(9) H ALA 43 + H LEU 386 OK 10 89 - 11 - 2.9/1651=2, 4.7/647=1 H ALA 43 + H LEU 86 OK 10 89 - 11 - 2.9/1651=2, 4.7/647=1 H ALA 42 - H LEU 86 lone 9 100 - 9 - H ALA 42 - H LEU 386 lone 9 100 - 9 - HE21 GLN 71 - H LEU 386 lone 4 96 - 4 - HE21 GLN 71 - H LEU 86 lone 4 96 - 4 - H VAL 119 - H LEU 386 lone 2 63 - 3 - H VAL 119 - H LEU 86 lone 2 63 - 3 - Peak 361 from n15no.peaks (8.05, 7.19, 118.75 ppm; 4.61 A): 4 out of 10 assignments used, quality = 0.95: H LEU 84 + H LEU 86 OK 74 100 - 74 - 7.9=20, 3.3/3009=13, 4.6/358=12, 3.6/382=12...(22) H LEU 84 + H LEU 386 OK 70 100 - 71 - 3.3/3009=13, 3.6/382=12, 355/4.6=11, 4.6/358=10...(20) H ARG 78 + H LEU 86 OK 17 85 - 21 - 4.5/1093=3, 300/3.0=3, 355/4.5=2, 4.0/1098=1...(8) H ARG 78 + H LEU 386 OK 16 85 - 20 - 300/3.0=3, 4.5/1093=2, 355/4.6=2, 1027/4.7=1...(7) H ARG 108 - H LEU 86 poor 7 60 - 11 - 4.8/382=3, 1246/6.8=1, 7.1/1094=1 H ARG 108 - H LEU 386 poor 6 60 - 10 - 4.8/382=3 H CYS 49 - H LEU 386 lone 6 87 - 7 - 759/6.8=2 H CYS 49 - H LEU 86 lone 6 87 - 7 - 759/6.9=1 H GLY 106 - H LEU 86 lone 5 81 - 6 - H GLY 106 - H LEU 386 lone 5 81 - 6 - Peak 362 from n15no.peaks (8.97, 7.19, 118.75 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.97: H VAL 88 + H LEU 386 OK 87 100 - 87 - 3045/3.6=15, 364/4.6=14, 4.5/359=14, 370=12...(39) H VAL 88 + H LEU 86 OK 80 100 - 80 - 7.9=18, 3045/3.6=15, 364/4.5=13, 3.6/377=8...(30) Peak 363 from n15no.peaks (7.20, 7.57, 121.37 ppm; 3.36 A): 2 out of 6 assignments used, quality = 0.95: H LEU 86 + H LEU 387 OK 80 100 - 80 - 359=24, 3.2/3084=8, 3.2/3083=7, 362/4.6=6...(35) H LEU 86 + H LEU 87 OK 74 100 - 74 - 4.5=40, 1099/4.7=7, 362/4.5=6, 4.5/357=6...(25) HZ PHE 47 - H LEU 387 OK 33 92 - 36 - 321/4.6=5, 288/4.0=4, 290/4.0=3, 88/6.4=3...(17) HZ PHE 47 - H LEU 87 OK 32 92 - 35 - 321/4.5=5, 288/4.0=4, 290/4.0=3, 294/6.5=3...(16) HD1 TRP 72 - H LEU 387 OK 28 87 - 32 - 225/4.9=5, 52/3.0=3, ~250=3, 224/4.9=2...(15) HD1 TRP 72 - H LEU 87 OK 27 87 - 32 - 225/4.7=5, 52/3.0=3, ~250=3, 224/4.7=2...(14) Peak 364 from n15no.peaks (8.97, 7.57, 121.37 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.95: H VAL 88 + H LEU 387 OK 81 96 - 85 - 369=22, 3.0/376=10, 3.6/374=8, 371/3.0=7...(38) H VAL 88 + H LEU 87 OK 75 96 - 79 - 4.5=44, 3.0/376=9, 3107/4.0=8, 3093/4.6=7...(26) Peak 365 from n15no.peaks (8.52, 8.96, 123.63 ppm; 3.66 A): 2 out of 14 assignments used, quality = 0.93: H LEU 89 + H VAL 88 OK 75 99 - 76 - 4.7=49, 4.3/3161=10, 4.3/2768=9, 4.4/3160=8...(19) H LEU 89 + H VAL 388 OK 72 99 - 73 - 401=21, 3.6/373=9, 4.3/3161=9, 4.3/2768=8...(32) H LEU 68 - H VAL 388 OK 18 100 - 18 - 6.5/2448=2, 3163/4.0=2, 3156/3.0=2, 3.0/372=1...(6) H LEU 68 - H VAL 88 OK 18 100 - 18 - 3163/3.9=2, 6.5/2448=2, 3156/3.0=2, 3166/3.9=1...(6) H ALA 116 - H VAL 388 OK 16 97 - 16 - 4.6/367=1, 3156/3.0=1 H ALA 116 - H VAL 88 OK 15 97 - 15 - 4.6/367=1, 3156/3.0=1 H GLN 101 - H VAL 388 OK 12 85 - 14 - 401=3, 1138/4.0=2, 4.3/1122=1 H GLN 101 - H VAL 88 OK 11 85 - 13 - 401=3, 1138/3.9=2, 4.3/1122=1 H SER 79 - H VAL 388 poor 9 71 - 13 - 324/4.6=3, 3163/4.0=1, 3997/7.7=1, 3159/4.0=1 H SER 79 - H VAL 88 poor 9 71 - 13 - 324/4.5=3, 3163/3.9=1, 3997/7.6=1, 3159/4.0=1 H GLN 59 - H VAL 388 lone 4 68 - 6 - H GLN 59 - H VAL 88 lone 4 68 - 5 - H GLY 127 - H VAL 388 lone 2 68 - 3 - 3.9/3160=1 H GLY 127 - H VAL 88 lone 2 68 - 2 - 3.9/3160=1 Peak 366 from n15no.peaks (8.52, 7.57, 121.37 ppm; 4.63 A): 2 out of 14 assignments used, quality = 0.93: H LEU 89 + H LEU 387 OK 76 99 - 78 - 3.6/376=15, 4.7/364=15, 401/4.6=12, 4.3/1107=12...(25) H LEU 89 + H LEU 87 OK 69 99 - 70 - 7.9=20, 4.7/364=14, 3.6/376=14, 4.3/1107=11...(15) H LEU 68 - H LEU 387 OK 18 100 - 18 - 365/4.6=2, 4.8/2532=2, 3163/6.7=2, 3088/3.6=2...(7) H SER 79 - H LEU 387 OK 16 71 - 23 - 324=6, 3997/4.9=6, 3088/3.6=2, 3163/6.7=1 H LEU 68 - H LEU 87 OK 16 100 - 16 - 365/4.5=2, 3163/6.5=2, 4.8/2532=2, 3088/3.6=2...(7) H SER 79 - H LEU 87 OK 15 71 - 22 - 3997/4.7=6, 324=6, 3088/3.6=2, 3163/6.5=1 H ALA 116 - H LEU 387 OK 11 97 - 11 - 365/4.6=2, 979/4.8=1 H GLN 101 - H LEU 387 OK 11 85 - 13 - 401/4.6=2, 1138/6.7=1, 4.3/1105=1 H GLN 101 - H LEU 87 OK 10 85 - 12 - 401/4.5=2, 1138/6.5=1 H ALA 116 - H LEU 87 poor 10 97 - 10 - 365/4.5=2, 979/4.6=1 H GLN 59 - H LEU 387 lone 3 68 - 4 - H GLN 59 - H LEU 87 lone 3 68 - 4 - H GLY 127 - H LEU 387 lone 2 68 - 2 - H GLY 127 - H LEU 87 lone 2 68 - 2 - Peak 367 from n15no.peaks (7.74, 8.96, 123.63 ppm; 4.89 A): 2 out of 10 assignments used, quality = 0.93: H GLU 90 + H VAL 388 OK 77 100 - 77 - 405=25, 4.6/401=13, 407/3.6=11, 404/4.7=7...(23) H GLU 90 + H VAL 88 OK 72 100 - 72 - 7.7=25, 4.6/401=14, 407/3.6=11, 7.3/3161=7...(18) H ALA 117 - H VAL 388 OK 26 90 - 28 - 1298/4.0=7, 533/4.7=3, 1297/4.0=2, 4.6/365=2...(9) H ALA 117 - H VAL 88 OK 24 90 - 27 - 1298/3.9=6, 533/4.7=3, 1297/3.9=2, 4.6/365=2...(9) H ALA 63 - H VAL 388 OK 18 90 - 20 - 4.8/1124=5, 3092/5.0=3, 4.8/2307=3, 906/5.0=2 H ALA 63 - H VAL 88 OK 18 90 - 20 - 4.8/1124=5, 4.8/2307=3, 3092/5.0=3, 906/5.0=2 H HIS 51 - H VAL 388 lone 1 85 - 2 - H HIS 51 - H VAL 88 lone 1 85 - 1 - H THR 56 - H VAL 388 lone 1 63 - 1 - H THR 56 - H VAL 88 lone 1 63 - 1 - Peak 368 from n15no.peaks (7.90, 8.96, 123.63 ppm; 4.92 A): 6 out of 8 assignments used, quality = 0.94: H GLU 85 + H VAL 388 OK 51 65 - 77 - 3.0/3045=20, 4.5/362=15, 3.6/3020=14, 4.0/3015=12...(29) H GLU 85 + H VAL 88 OK 48 65 - 73 - 3.0/3045=20, 3.6/3020=13, 4.5/362=13, 4.0/3015=12...(27) H GLN 91 + H VAL 388 OK 46 85 - 54 - 4.6/405=13, 3155/3.0=8, 1160/4.0=7, 7.7/401=6...(21) H GLN 91 + H VAL 88 OK 45 85 - 53 - 4.6/405=13, 1160/3.9=9, 3155/3.0=8, 7.7/401=6...(17) H VAL 119 + H VAL 388 OK 13 100 - 13 - 3155/3.0=1, 4.0/1121=1, 1312/4.0=1, 8.0/367=1 H VAL 119 + H VAL 88 OK 12 100 - 12 - 3155/3.0=1, 4.0/1121=1, 584/5.9=1, 1312/3.9=1 H ALA 42 - H VAL 388 lone 4 73 - 5 - H ALA 42 - H VAL 88 lone 4 73 - 5 - Peak 369 from n15no.peaks (7.57, 8.96, 123.63 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.98: H LEU 87 + H VAL 388 OK 87 100 - 87 - 364=25, 376/3.0=11, 374/3.6=9, 3.0/371=8...(40) H LEU 87 + H VAL 88 OK 82 100 - 82 - 4.5=48, 376/3.0=10, 4.0/3107=9, 4.6/3093=7...(30) H ARG 46 - H VAL 88 lone 3 76 - 4 - H ARG 46 - H VAL 388 lone 3 76 - 4 - Peak 370 from n15no.peaks (7.20, 8.96, 123.63 ppm; 4.40 A): 4 out of 6 assignments used, quality = 1.00: H LEU 86 + H VAL 388 OK 89 100 - 89 - 362=26, 3.6/3045=15, 4.5/364=14, 359/4.6=13...(37) H LEU 86 + H VAL 88 OK 81 100 - 82 - 362=24, 3.6/3045=15, 359/4.5=13, 377/3.6=8...(32) HZ PHE 47 + H VAL 388 OK 67 92 - 73 - 321=18, 88/3.0=16, 294/4.0=13, 293/4.0=10...(24) HZ PHE 47 + H VAL 88 OK 67 92 - 73 - 321=18, 88/3.0=16, 294/3.9=13, 293/3.9=10...(24) HD1 TRP 72 - H VAL 388 OK 29 87 - 33 - 52/3.6=5, 225/7.7=4, 363/4.6=3, 3153/3.0=3...(13) HD1 TRP 72 - H VAL 88 OK 28 87 - 32 - 52/3.6=5, 225/7.6=4, 363/4.5=3, 3153/3.0=3...(13) Peak 371 from n15no.peaks (4.50, 8.96, 123.63 ppm; 4.43 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 87 + H VAL 88 OK 100 100 - 100 - 3.6=100 HA LEU 87 + H VAL 388 OK 91 100 - 91 - 3.0/364=20, 3.0/3107=15, 3.0/3104=14, 3.9/3093=13...(31) HA ALA 95 - H VAL 388 OK 16 100 - 16 - 350/4.6=2, 835/4.6=2, 843/5.0=2, 847/5.0=1...(8) HA ALA 95 - H VAL 88 OK 16 100 - 16 - 350/4.4=2, 835/4.4=2, 843/5.0=2, 3204/8.4=1...(8) HA PRO 38 - H VAL 388 lone 3 73 - 4 - HA PRO 38 - H VAL 88 lone 3 73 - 4 - Peak 372 from n15no.peaks (4.06, 8.96, 123.63 ppm; 4.03 A): 8 out of 18 assignments used, quality = 0.94: HA GLU 85 + H VAL 388 OK 61 98 - 62 - 3045=24, 3.6/362=12, 5.4/3020=6, 5.4/3015=6...(16) HA GLU 85 + H VAL 88 OK 58 98 - 60 - 3045=24, 3.6/362=11, 5.4/3020=6, 5.4/3015=6...(16) HA GLU 90 + H VAL 388 OK 21 65 - 33 - 3.0/405=12, 6.2/401=5, 3.6/368=4, 8.2/3161=3...(11) HA GLU 90 + H VAL 88 OK 20 65 - 30 - 3.0/405=12, 6.2/401=6, 3.6/368=4, 8.2/3161=3...(9) HA LEU 68 + H VAL 388 OK 14 100 - 14 - 3151/4.0=3, 7.1/2448=2, 3.0/365=2, 6.1/1116=2...(6) HA GLU 114 + H VAL 388 OK 14 76 - 18 - 3881/4.0=4, 3875=2, 3874/4.7=1, 3882/4.0=1 HA LEU 68 + H VAL 88 OK 14 100 - 14 - 3151/3.9=3, 7.1/2448=2, 3.0/365=2, 6.1/1116=2...(6) HA GLU 114 + H VAL 88 OK 12 76 - 16 - 3881/3.9=3, 3875=2, 5.4/3821=1, 3882/3.9=1 HA LEU 96 - H VAL 388 lone 7 100 - 7 - 3151/4.0=1, 5.4/371=1 HA LEU 96 - H VAL 88 lone 7 100 - 7 - 3151/3.9=1, 5.4/371=1 HA3 GLY 39 - H VAL 388 lone 5 100 - 5 - 1501/3.0=1 HA3 GLY 39 - H VAL 88 lone 5 100 - 4 - 1501/3.0=1 HA ALA 43 - H VAL 388 lone 4 89 - 5 - HA ALA 43 - H VAL 88 lone 4 89 - 4 - HA ALA 42 - H VAL 388 lone 4 100 - 4 - HA ALA 42 - H VAL 88 lone 3 100 - 3 - HD2 PRO 58 - H VAL 388 lone 2 65 - 4 - HD2 PRO 58 - H VAL 88 lone 2 65 - 3 - Peak 373 from n15no.peaks (3.72, 8.96, 123.63 ppm; 3.72 A): 2 out of 8 assignments used, quality = 1.00: HA VAL 88 + H VAL 88 OK 99 99 - 100 - 3.0=100 HA VAL 88 + H VAL 388 OK 82 99 - 83 - 3157=16, 3.2/3161=13, 3.2/2768=11, 3.6/401=11...(32) HD3 PRO 126 - H VAL 388 lone 9 98 - 9 - 3.0/3160=1, 676/4.0=1, 677/4.0=1 HD3 PRO 126 - H VAL 88 lone 9 98 - 9 - 3.0/3160=1, 676/3.9=1, 677/3.9=1 HD3 PRO 40 - H VAL 388 lone 3 68 - 4 - HD3 PRO 40 - H VAL 88 lone 2 68 - 3 - HA LEU 93 - H VAL 388 lone 2 60 - 3 - HA LEU 93 - H VAL 88 lone 2 60 - 3 - Peak 374 from n15no.peaks (4.50, 7.57, 121.37 ppm; 3.71 A): 2 out of 6 assignments used, quality = 1.00: HA LEU 87 + H LEU 87 OK 100 100 - 100 - 3.0=100 HA LEU 87 + H LEU 387 OK 84 100 - 84 - 3.6/364=14, 3.0/3106=12, 3.9/3091=11, 3.0/3108=11...(31) HA ALA 95 - H LEU 387 OK 11 100 - 11 - 350/4.0=1, 835/4.0=1, 843/4.8=1, 371/4.6=1 HA ALA 95 - H LEU 87 OK 11 100 - 10 - 350/4.0=1, 835/4.0=1, 843/4.6=1, 847/4.6=1 HA PRO 38 - H LEU 387 lone 2 73 - 2 - HA PRO 38 - H LEU 87 lone 2 73 - 2 - Peak 375 from n15no.peaks (4.19, 7.57, 121.37 ppm; 4.22 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 86 + H LEU 87 OK 100 100 - 100 - 3.6=100 HA LEU 86 + H LEU 387 OK 87 100 - 87 - 3.0/359=18, 2.9/3084=13, 2.9/3083=13, 3.6/3076=10...(30) HA ARG 103 - H LEU 87 OK 14 100 - 14 - 3557/4.1=2, 340/4.1=2, 825/4.7=2, 827/4.7=1...(6) HA ARG 103 - H LEU 387 OK 14 100 - 14 - 3557/4.2=2, 340/4.2=2, 825/4.9=2, 827/4.9=1...(6) HA GLU 76 - H LEU 87 lone 9 99 - 9 - 340/4.1=1, 378/4.5=1, 821/4.1=1 HA GLU 76 - H LEU 387 lone 8 99 - 8 - 340/4.2=1 HA LEU 118 - H LEU 387 lone 8 100 - 8 - HA LEU 118 - H LEU 87 lone 8 100 - 8 - HA GLU 67 - H LEU 387 lone 6 71 - 8 - 3.6/366=2, 6.4/2532=1 HA GLU 67 - H LEU 87 lone 6 71 - 8 - 3.6/366=1 HA2 GLY 39 - H LEU 387 lone 2 73 - 3 - HA2 GLY 39 - H LEU 87 lone 2 73 - 3 - HA PRO 98 - H LEU 387 lone 2 68 - 3 - HA PRO 98 - H LEU 87 lone 2 68 - 2 - HA3 GLY 57 - H LEU 387 lone 1 81 - 2 - HA3 GLY 57 - H LEU 87 lone 1 81 - 2 - Peak 376 from n15no.peaks (3.73, 7.57, 121.37 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.88: HA VAL 88 + H LEU 387 OK 68 92 - 74 - 3.0/364=18, 3.2/1107=11, 3157/4.6=8, 5.4/374=7...(29) HA VAL 88 + H LEU 87 OK 62 92 - 67 - 6.3=24, 3.0/364=16, 3.2/1107=10, 6.2/3091=6...(18) HD3 PRO 126 - H LEU 387 lone 4 100 - 4 - HD3 PRO 126 - H LEU 87 lone 4 100 - 4 - HA3 GLY 94 - H LEU 387 lone 3 68 - 4 - HA3 GLY 94 - H LEU 87 lone 3 68 - 4 - HA LEU 93 - H LEU 87 lone 3 81 - 3 - HA LEU 93 - H LEU 387 lone 3 81 - 3 - Peak 377 from n15no.peaks (4.49, 7.19, 118.75 ppm; 5.12 A): 2 out of 8 assignments used, quality = 0.99: HA LEU 87 + H LEU 86 OK 91 99 - 92 - 6.0=62, 3.0/359=22, 3.6/362=17, 6.0/1099=12...(25) HA LEU 87 + H LEU 386 OK 88 99 - 89 - 3.0/359=23, 3.6/362=19, 374/4.6=13, 3.0/1092=12...(28) HA PRO 109 - H LEU 86 OK 16 65 - 25 - 3.6/382=5, 3035/5.1=4, 2.3/1094=4, 3034/5.1=3...(8) HA GLU 41 - H LEU 86 OK 15 76 - 19 - 4.8/1567=2, 3035/5.1=2, 4.0/1093=2, 3.6/360=2...(7) HA GLU 41 - H LEU 386 OK 15 76 - 19 - 4.8/1567=2, 3035/5.2=2, 4.0/1093=2, 3.6/360=2...(7) HA PRO 109 - H LEU 386 OK 15 65 - 22 - 3.6/382=4, 3035/5.2=4, 2.3/1094=3, 3034/5.2=3...(7) HA ALA 95 - H LEU 386 OK 12 99 - 12 - 374/4.6=2, 843/7.1=1, 350/7.5=1, 835/7.5=1 HA ALA 95 - H LEU 86 OK 12 99 - 12 - 374/4.5=2, 350/6.8=1, 843/6.7=1, 835/6.8=1 Peak 378 from n15no.peaks (4.20, 7.19, 118.75 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 86 + H LEU 86 OK 100 100 - 100 - 3.0=100 HA LEU 86 + H LEU 386 OK 74 100 - 75 - 3.6/359=12, 3.6/1099=10, 2.9/1096=7, 3086=7...(31) HA ARG 103 - H LEU 86 OK 15 95 - 16 - 3557/3.2=2, 3.0/1094=2, 340/3.2=2, 825/4.5=1...(6) HA ARG 103 - H LEU 386 OK 14 95 - 14 - 3557/3.8=2, 3.0/1094=1, 340/3.8=1, 825/4.7=1 HA GLU 76 - H LEU 86 OK 12 100 - 12 - 2.5/1094=1, 340/3.2=1, 5.9/1093=1 HA GLU 76 - H LEU 386 OK 11 100 - 11 - 2.5/1094=1 HA LEU 118 - H LEU 86 lone 8 100 - 8 - HA LEU 118 - H LEU 386 lone 8 100 - 8 - HA GLU 67 - H LEU 86 lone 6 89 - 7 - HA GLU 67 - H LEU 386 lone 5 89 - 5 - HA2 GLY 39 - H LEU 86 lone 4 90 - 5 - HA2 GLY 39 - H LEU 386 lone 4 90 - 5 - HA3 GLY 57 - H LEU 86 lone 2 95 - 2 - HA3 GLY 57 - H LEU 386 lone 2 95 - 2 - HA GLU 60 - H LEU 86 lone 2 63 - 2 - HA GLU 60 - H LEU 386 lone 1 63 - 2 - Peak 380 from n15no.peaks (4.09, 7.19, 118.75 ppm; 4.05 A): 2 out of 18 assignments used, quality = 0.97: HA GLU 85 + H LEU 86 OK 93 93 - 100 - 3.6=100 HA GLU 85 + H LEU 386 OK 57 93 - 61 - 3.0/358=12, 5.4/3009=6, 6.3/1099=6, 384/4.6=5...(24) HA GLU 114 - H LEU 386 lone 9 100 - 10 - 331/4.0=2, 3881/8.2=1, 1389/5.2=1, 1390/5.2=1 HA ALA 42 - H LEU 386 poor 8 63 - 12 - 5.0/1651=2, 3.0/360=2, 3.6/360=1 HA ALA 42 - H LEU 86 poor 8 63 - 12 - 5.0/1651=2, 3.0/360=2, 3.6/360=1 HA GLU 114 - H LEU 86 lone 7 100 - 7 - 331/4.0=2, 1389/5.1=1, 1390/5.1=1 HD2 PRO 58 - H LEU 386 lone 6 100 - 5 - 2.3/1093=1, 331/4.0=1 HD2 PRO 58 - H LEU 86 lone 5 100 - 5 - 2.3/1093=1 HA ALA 63 - H LEU 86 lone 5 93 - 5 - 6.2/1100=2 HA3 GLY 39 - H LEU 86 lone 4 71 - 6 - 5.5/1567=1 HA3 GLY 39 - H LEU 386 lone 4 71 - 6 - 5.5/1567=1 HA LEU 68 - H LEU 386 lone 4 83 - 5 - HA LEU 96 - H LEU 386 lone 4 81 - 5 - HA ALA 63 - H LEU 386 lone 4 93 - 4 - 6.2/1100=2 HA LEU 68 - H LEU 86 lone 3 83 - 4 - HA LEU 96 - H LEU 86 lone 3 81 - 4 - HA TYR 52 - H LEU 386 lone 1 93 - 1 - HA TYR 52 - H LEU 86 lone 1 93 - 1 - Peak 381 from n15no.peaks (3.96, 7.19, 118.75 ppm; 4.68 A): 6 out of 26 assignments used, quality = 0.88: HA LEU 89 + H LEU 86 OK 42 83 - 51 - 5.9/362=9, 2.9/1096=5, ~1886=5, ~1888=4...(21) HA LEU 89 + H LEU 386 OK 41 83 - 49 - 5.9/362=10, ~1886=5, 2.9/1096=5, 5.4/3153=5...(17) HA GLN 82 + H LEU 386 OK 35 100 - 35 - 5.3/382=8, 385/4.6=5, 6.2/1093=5, 2.5/1094=4...(9) HA GLN 82 + H LEU 86 OK 34 100 - 34 - 5.3/382=8, 385/4.5=5, 7.0/361=5, 2.5/1094=4...(9) HA GLN 91 + H LEU 86 OK 12 93 - 12 - 3.0/1150=5, ~1152=3 HA GLN 91 + H LEU 386 OK 11 93 - 12 - 3.0/1150=5, ~1152=3 HA GLN 71 - H LEU 86 poor 8 76 - 11 - 8.6/1101=4, 8.6/1100=2, ~220=1, 5.0/1094=1 HA GLN 71 - H LEU 386 poor 8 76 - 10 - 8.6/1101=4, 8.6/1100=2, ~220=1, 5.0/1094=1 HA PRO 112 - H LEU 386 poor 7 73 - 10 - HA PRO 112 - H LEU 86 lone 7 73 - 10 - HA ARG 46 - H LEU 86 lone 7 71 - 9 - 3.0/359=2, 5.4/383=1 QA GLY 106 - H LEU 86 lone 6 100 - 6 - 8.4/382=1 QA GLY 106 - H LEU 386 lone 6 100 - 6 - HA ARG 46 - H LEU 386 lone 5 71 - 7 - 3.0/359=2, 5.4/383=1 HA GLN 59 - H LEU 86 lone 5 100 - 5 - HA GLN 59 - H LEU 386 lone 5 100 - 5 - HA GLN 105 - H LEU 86 lone 4 87 - 5 - HA GLN 105 - H LEU 386 lone 4 87 - 5 - HA ALA 115 - H LEU 386 lone 4 85 - 5 - HA ALA 115 - H LEU 86 lone 4 85 - 4 - QA GLY 121 - H LEU 86 lone 2 81 - 3 - QA GLY 121 - H LEU 386 lone 2 81 - 3 - QA GLY 127 - H LEU 386 lone 2 96 - 2 - QA GLY 127 - H LEU 86 lone 2 96 - 2 - QD PRO 38 - H LEU 86 lone 1 63 - 2 - QD PRO 38 - H LEU 386 lone 1 63 - 2 - Peak 382 from n15no.peaks (3.67, 7.19, 118.75 ppm; 3.96 A): 4 out of 6 assignments used, quality = 0.79: HA MET 83 + H LEU 386 OK 47 99 - 48 - 3.0/1093=8, 3.6/361=7, 3062/4.7=6, 5.4/3009=5...(17) HA MET 83 + H LEU 86 OK 46 99 - 46 - 3.6/361=7, 3.0/1093=7, 3062/4.5=7, 5.4/3009=6...(14) HD2 PRO 109 + H LEU 86 OK 16 99 - 17 - 3062/4.5=3, 3.0/1094=2, 3669/3.2=1, ~3692=1 HD2 PRO 109 + H LEU 386 OK 15 99 - 15 - 3062/4.7=3, 3.0/1094=2, ~3692=1 HD3 PRO 40 - H LEU 386 lone 5 63 - 7 - 2.9/1567=2, 3062/4.7=1 HD3 PRO 40 - H LEU 86 lone 4 63 - 7 - 2.9/1567=2, 3062/4.5=1 Peak 383 from n15no.peaks (3.78, 7.19, 118.75 ppm; 4.36 A): 2 out of 22 assignments used, quality = 0.92: HA LEU 84 + H LEU 86 OK 72 92 - 78 - 6.9=25, 2.5/3009=14, 3.6/358=14, 3.0/361=10...(27) HA LEU 84 + H LEU 386 OK 70 92 - 76 - 2.5/3009=13, 3.6/358=12, 3016=10, 3017/4.6=10...(29) HA LEU 45 - H LEU 86 OK 19 92 - 20 - 1956/4.5=2, 5.4/1842=2, 6.1/1100=1, 3.6/359=1...(6) HA LEU 62 - H LEU 86 OK 18 100 - 18 - 4.0/1100=3, 3.0/1096=2, 1956/4.5=1 HA LEU 45 - H LEU 386 OK 17 92 - 19 - 1956/4.6=2, 5.4/1842=2, 6.1/1100=1, 3.6/359=1...(6) HA LEU 62 - H LEU 386 OK 15 100 - 15 - 4.0/1100=3, 3.0/1096=1, 1956/4.6=1 HA LYS 80 - H LEU 386 OK 14 96 - 15 - 2905/4.6=2, 2904/8.0=2, 2861/7.4=1, 7.4/1094=1 HA LYS 80 - H LEU 86 OK 14 96 - 14 - 2905/4.5=2, 2904/7.9=2, 2861/7.6=1, 7.4/1094=1 HA VAL 104 - H LEU 86 poor 9 85 - 10 - 5.8/1094=1, 5.4/378=1 HD3 PRO 112 - H LEU 86 poor 8 63 - 12 - ~3787=2, ~3779=2, ~3774=1, 3754/3.2=1 HA VAL 104 - H LEU 386 lone 8 85 - 9 - 5.4/378=1 HA GLU 113 - H LEU 386 lone 6 83 - 7 - HA ARG 66 - H LEU 386 lone 6 78 - 7 - 2429/8.2=2 HA ARG 66 - H LEU 86 lone 5 78 - 6 - HA2 GLY 94 - H LEU 86 lone 5 97 - 5 - HA GLU 113 - H LEU 86 lone 5 83 - 5 - HA2 GLY 94 - H LEU 386 lone 4 97 - 4 - HA3 GLY 94 - H LEU 86 lone 4 81 - 5 - HA3 GLY 94 - H LEU 386 lone 4 81 - 5 - HD3 PRO 112 - H LEU 386 lone 4 63 - 6 - 3754/3.8=1 HA LEU 93 - H LEU 86 lone 3 68 - 4 - HA LEU 93 - H LEU 386 lone 3 68 - 4 - Peak 384 from n15no.peaks (4.08, 7.87, 117.57 ppm; 3.49 A): 2 out of 18 assignments used, quality = 1.00: HA GLU 85 + H GLU 85 OK 99 99 - 100 - 3.0=100 HA GLU 85 + H GLU 385 OK 50 99 - 51 - 3.6/358=8, 3044=6, 3.7/1085=4, 331/3.1=4...(24) HA GLU 114 - H GLU 385 lone 10 99 - 10 - 331/3.1=2 HD2 PRO 58 - H GLU 385 lone 9 96 - 10 - 2.3/1083=2, 3.0/1085=2, 331/3.1=1 HA GLU 114 - H GLU 85 lone 9 99 - 9 - 331/3.4=1 HD2 PRO 58 - H GLU 85 lone 9 96 - 9 - 2.3/1083=2, 3.0/1085=1 HA LEU 96 - H GLU 385 lone 5 95 - 5 - HA ALA 42 - H GLU 385 lone 4 83 - 5 - HA LEU 96 - H GLU 85 lone 4 95 - 5 - HA ALA 42 - H GLU 85 lone 4 83 - 5 - HA LEU 68 - H GLU 385 lone 4 96 - 4 - HA LEU 68 - H GLU 85 lone 3 96 - 3 - HA ALA 63 - H GLU 385 lone 3 78 - 3 - 2.1/3904=1 HA ALA 63 - H GLU 85 lone 3 78 - 3 - HA3 GLY 39 - H GLU 385 lone 2 89 - 2 - HA3 GLY 39 - H GLU 85 lone 2 89 - 2 - HA TYR 52 - H GLU 385 lone 1 78 - 1 - HA TYR 52 - H GLU 85 lone 1 78 - 1 - Peak 385 from n15no.peaks (3.94, 7.87, 117.57 ppm; 3.73 A): 4 out of 20 assignments used, quality = 0.75: HA GLN 82 + H GLU 385 OK 36 96 - 38 - 3.6/356=8, 2.5/1086=6, 3190=5, 7.0/355=3...(15) HA GLN 82 + H GLU 85 OK 33 96 - 35 - 3.6/356=7, 2.5/1086=6, 3190=5, 7.0/355=3...(12) HA LEU 89 + H GLU 385 OK 25 100 - 25 - 6.0/1089=4, 3190=4, 2.9/1088=3, 6.2/1084=2...(10) HA LEU 89 + H GLU 85 OK 23 100 - 24 - 6.0/1089=4, 3190=4, 2.9/1088=3, 381/4.5=2...(10) QA GLY 106 - H GLU 385 lone 6 97 - 6 - ~3041=2, 2.5/355=1 HA ALA 115 - H GLU 385 lone 5 100 - 5 - HA ALA 116 - H GLU 385 lone 5 90 - 6 - 5.0/3904=2, 5.4/3903=1 QA GLY 106 - H GLU 85 lone 5 97 - 5 - ~3041=1 HA ALA 116 - H GLU 85 lone 5 90 - 6 - 5.0/3904=2, 5.4/3903=1 HA ALA 115 - H GLU 85 lone 5 100 - 5 - HA GLN 59 - H GLU 385 lone 4 92 - 5 - HA GLN 59 - H GLU 85 lone 4 92 - 5 - HA LEU 65 - H GLU 385 lone 2 76 - 3 - HA LEU 65 - H GLU 85 lone 2 76 - 3 - HA GLN 91 - H GLU 385 lone 2 60 - 3 - HA GLN 91 - H GLU 85 lone 2 60 - 3 - QA GLY 127 - H GLU 385 lone 1 65 - 2 - QA GLY 127 - H GLU 85 lone 1 65 - 1 - QD PRO 38 - H GLU 385 lone 1 95 - 1 - QD PRO 38 - H GLU 85 lone 1 95 - 1 - Peak 386 from n15no.peaks (3.78, 7.87, 117.57 ppm; 3.90 A): 2 out of 22 assignments used, quality = 0.97: HA LEU 84 + H GLU 85 OK 92 92 - 100 - 3.6=100 HA LEU 84 + H GLU 385 OK 60 92 - 66 - 3.0/355=12, 2.5/3012=9, 3018=7, 3.7/3021=7...(25) HA LYS 80 - H GLU 385 OK 29 96 - 31 - 2904/4.6=4, 3.6/335=3, 2905=3, 2903/7.9=2...(13) HA LYS 80 - H GLU 85 OK 27 96 - 28 - 2904/4.6=4, 3.6/335=3, 2905=3, 2903/7.6=2...(11) HA LEU 62 - H GLU 385 OK 10 100 - 11 - 319/4.0=1, 816/5.0=1 HA LEU 62 - H GLU 85 OK 10 100 - 10 - 319/4.0=1, 383/4.5=1 HA LEU 45 - H GLU 385 poor 10 92 - 11 - 319/4.0=1, 816/5.0=1 HA LEU 45 - H GLU 85 poor 9 92 - 10 - 319/4.0=1, 383/4.5=1 HA GLU 113 - H GLU 385 lone 6 83 - 8 - ~3043=2 HA GLU 113 - H GLU 85 lone 6 83 - 7 - ~3043=2 HA ARG 66 - H GLU 385 lone 5 78 - 6 - 2429/1089=1 HA ARG 66 - H GLU 85 lone 5 78 - 6 - HA VAL 104 - H GLU 85 lone 3 85 - 4 - HA VAL 104 - H GLU 385 lone 3 85 - 4 - HA2 GLY 94 - H GLU 385 lone 3 97 - 3 - HA2 GLY 94 - H GLU 85 lone 2 97 - 3 - HA3 GLY 94 - H GLU 85 lone 2 81 - 3 - HA3 GLY 94 - H GLU 385 lone 2 81 - 2 - HD3 PRO 112 - H GLU 85 lone 2 63 - 3 - HD3 PRO 112 - H GLU 385 lone 2 63 - 3 - HA LEU 93 - H GLU 385 lone 2 68 - 3 - HA LEU 93 - H GLU 85 lone 2 68 - 3 - Peak 387 from n15no.peaks (3.78, 8.05, 118.79 ppm; 3.34 A): 2 out of 22 assignments used, quality = 0.96: HA LEU 84 + H LEU 84 OK 92 92 - 100 - 3.0=100 HA LEU 84 + H LEU 384 OK 57 92 - 62 - 2.5/3013=10, 3019=9, 3.6/355=8, 3.7/3022=7...(26) HA LYS 80 - H LEU 384 OK 28 96 - 29 - 2903/4.6=4, 2904=4, 5.4/2917=4, 3.6/337=3...(10) HA LYS 80 - H LEU 84 OK 26 96 - 27 - 2903/4.6=4, 2904=4, 3.6/337=3, 5.4/2917=3...(11) HA LEU 62 - H LEU 84 OK 10 100 - 10 - 4.0/1081=2, 319/3.3=1 HA LEU 62 - H LEU 384 OK 10 100 - 10 - 4.0/1081=2, 319/3.2=1 HA LEU 45 - H LEU 384 lone 9 92 - 9 - 319/3.2=1 HA LEU 45 - H LEU 84 lone 9 92 - 9 - 319/3.3=1 HA GLU 113 - H LEU 84 lone 3 83 - 4 - HA GLU 113 - H LEU 384 lone 3 83 - 4 - HA ARG 66 - H LEU 84 lone 2 78 - 3 - HA ARG 66 - H LEU 384 lone 2 78 - 3 - HA2 GLY 94 - H LEU 384 lone 2 97 - 2 - HA2 GLY 94 - H LEU 84 lone 2 97 - 2 - HA3 GLY 94 - H LEU 384 lone 2 81 - 2 - HA3 GLY 94 - H LEU 84 lone 2 81 - 2 - HA LEU 93 - H LEU 384 lone 1 68 - 2 - HA LEU 93 - H LEU 84 lone 1 68 - 2 - HD3 PRO 112 - H LEU 384 lone 1 63 - 2 - HD3 PRO 112 - H LEU 84 lone 1 63 - 2 - HA VAL 104 - H LEU 84 lone 1 85 - 1 - HA VAL 104 - H LEU 384 lone 1 85 - 1 - Peak 388 from n15no.peaks (8.12, 6.87, 110.81 ppm; 4.95 A): 3 out of 8 assignments used, quality = 0.97: H GLN 64 + HE22 GLN 64 OK 78 99 - 79 - 6.8=39, 907/3.5=13, 909/4.6=13, 908/3.5=12...(13) H GLN 64 + HE22 GLN 364 OK 72 99 - 73 - 907/3.5=13, 908/3.5=12, 188/1.7=10, 4.9/2353=10...(16) H LEU 62 + HE22 GLN 364 OK 42 100 - 43 - 879/3.5=7, 188/1.7=6, 2351/3.5=5, 5.8/926=4...(17) H LEU 62 - HE22 GLN 64 OK 40 100 - 40 - 879/3.5=6, 188/1.7=6, 2351/3.5=5, 5.8/926=4...(16) H LEU 93 - HE22 GLN 364 OK 21 97 - 21 - 1175/4.6=4, 188/1.7=3, 2351/3.5=3, 2339/3.5=3...(7) H LEU 93 - HE22 GLN 64 OK 19 97 - 19 - 1175/4.6=3, 188/1.7=3, 2351/3.5=3, 2339/3.5=2...(7) H LEU 45 - HE22 GLN 364 OK 13 96 - 14 - 683/3.5=2, 188/1.7=2, 3.6/921=2, 2351/3.5=2 H LEU 45 - HE22 GLN 64 OK 12 96 - 13 - 683/3.5=2, 188/1.7=2, 3.6/921=1, 2351/3.5=1 Peak 389 from n15no.peaks (4.23, 7.73, 121.10 ppm; 3.44 A): 6 out of 14 assignments used, quality = 0.66: HA GLU 60 + H ALA 363 OK 27 97 - 29 - 3.6/178=9, 2225/2.9=3, 2247/4.5=2, 3.0/897=2...(10) HA GLU 60 + H ALA 63 OK 27 97 - 28 - 3.6/178=10, 2225/2.9=3, 2247/4.6=2, 3.0/897=2...(11) HA THR 56 + H ALA 363 OK 11 85 - 13 - 2123=3, 3.0/2119=2, 3.2/1773=2, 4.6/1707=1 HA THR 56 + H ALA 63 OK 11 85 - 13 - 2123=2, 3.0/2119=2, 3.2/1773=2, 4.6/1707=1 HA GLU 53 + H ALA 363 OK 10 100 - 10 - 3.3/2091=2, 3.0/2096=1 HA GLU 53 + H ALA 63 OK 10 100 - 10 - 3.3/2091=1, 3.0/2096=1, 3.0/2094=1 HA GLU 67 - H ALA 363 poor 10 78 - 13 - 2225/2.9=2, 2.5/897=2, ~214=1 HA GLU 67 - H ALA 63 poor 10 78 - 13 - 2225/2.9=3, 2.5/897=2, ~214=1 HA ALA 117 - H ALA 363 lone 6 99 - 6 - HA ALA 117 - H ALA 63 lone 5 99 - 5 - HA3 GLY 57 - H ALA 363 lone 4 68 - 6 - 5.7/1773=1, 5.7/2119=1 HA3 GLY 57 - H ALA 63 lone 4 68 - 6 - 5.7/1773=1, 5.7/2119=1 HA2 GLY 39 - H ALA 363 lone 1 76 - 1 - HA2 GLY 39 - H ALA 63 lone 1 76 - 1 - Peak 390 from n15no.peaks (4.10, 7.73, 121.10 ppm; 3.17 A): 2 out of 16 assignments used, quality = 1.00: HA ALA 63 + H ALA 63 OK 100 100 - 100 - 2.9=100 HA ALA 63 + H ALA 363 OK 46 100 - 46 - 2.1/900=9, 2318=9, 154/2.9=6, 3.6/180=5...(18) HA GLN 64 - H ALA 63 OK 37 87 - 43 - 6.4=12, 4.9/900=8, 2.9/180=8, ~911=4...(11) HA GLN 64 - H ALA 363 OK 31 87 - 36 - 2.9/180=6, 2062/2.9=3, 4.9/900=3, 3.6/202=3...(13) HA TYR 52 - H ALA 363 OK 10 100 - 10 - 3.7/63=1, 3.0/148=1 HA TYR 52 - H ALA 63 OK 10 100 - 10 - 3.7/63=1, 3.0/148=1 HD2 PRO 58 - H ALA 363 lone 7 97 - 8 - HD2 PRO 58 - H ALA 63 lone 7 97 - 7 - HA GLU 114 - H ALA 363 lone 3 92 - 3 - HA GLU 114 - H ALA 63 lone 3 92 - 3 - HA GLU 85 - H ALA 363 lone 2 60 - 3 - HA GLU 85 - H ALA 63 lone 2 60 - 3 - HA ARG 74 - H ALA 363 lone 1 57 - 2 - HA ARG 74 - H ALA 63 lone 1 57 - 2 - HA ALA 102 - H ALA 363 lone 0 57 - 1 - HA ALA 102 - H ALA 63 lone 0 57 - 1 - Peak 391 from n15no.peaks (3.78, 7.73, 121.10 ppm; 3.93 A): 2 out of 22 assignments used, quality = 1.00: HA LEU 62 + H ALA 63 OK 100 100 - 100 - 3.6=100 HA LEU 62 + H ALA 363 OK 65 100 - 65 - 3.0/176=11, 3.0/901=9, 4.0/905=8, 3.0/899=7...(23) HA ARG 66 - H ALA 363 OK 21 78 - 26 - ~2319=6, 5.8/202=3, ~213=2, 6.3/906=2...(9) HA ARG 66 - H ALA 63 OK 20 78 - 26 - ~2319=6, 5.8/202=3, ~213=2, ~1698=2...(9) HA LEU 45 - H ALA 363 OK 18 92 - 20 - 3.0/899=2, 146/5.0=2, 2.9/179=2, 2287/4.6=2...(10) HA LEU 45 - H ALA 63 OK 17 92 - 19 - 3.0/899=2, 146/4.8=2, 2287/4.6=2, 2.9/179=2...(10) HA GLU 113 - H ALA 363 OK 16 83 - 19 - 3837/5.0=5, 3.6/896=4, 3836/5.0=3, 769/4.6=1...(6) HA GLU 113 - H ALA 63 OK 15 83 - 18 - 3837/4.8=5, 3.6/896=3, 3836/4.8=3, 769/4.6=1 HA2 GLY 94 - H ALA 363 OK 12 97 - 12 - 3.0/178=2, 3309/4.5=2, 3309/4.6=1 HA2 GLY 94 - H ALA 63 OK 11 97 - 11 - 3.0/178=2, 3309/4.6=1, 3309/4.6=1 HA LEU 84 - H ALA 363 poor 9 92 - 10 - 2940/5.0=2, 2.5/899=2, 4.0/906=1 HA LEU 84 - H ALA 63 lone 9 92 - 10 - 2940/4.8=2, 2.5/899=2, 4.0/906=1 HA3 GLY 94 - H ALA 363 poor 8 81 - 10 - 3.0/178=2, 3305/4.5=1 HA LEU 93 - H ALA 363 poor 8 68 - 11 - 3.6/178=2, 3.0/179=2, 1867/4.5=1 HD3 PRO 112 - H ALA 363 poor 8 63 - 12 - 3754/4.6=2, 778/5.0=1, 779/5.0=1, 3.0/897=1 HA3 GLY 94 - H ALA 63 lone 8 81 - 9 - 3.0/178=2, 3305/4.6=1 HD3 PRO 112 - H ALA 63 poor 7 63 - 12 - 3754/4.6=2, 778/4.8=1, 779/4.8=1, 3.0/897=1 HA LEU 93 - H ALA 63 poor 7 68 - 11 - 3.6/178=2, 3.0/179=2, 1867/4.6=1 HA LYS 80 - H ALA 363 lone 4 96 - 4 - HA LYS 80 - H ALA 63 lone 3 96 - 4 - HA VAL 104 - H ALA 363 lone 2 85 - 2 - HA VAL 104 - H ALA 63 lone 2 85 - 2 - Peak 392 from n15no.peaks (4.26, 8.13, 118.48 ppm; 3.81 A): 0 out of 10 assignments used, low quality = 0.39: HA THR 56 - H GLN 364 OK 12 96 - 13 - 3.2/1774=3, 3.0/180=2, 2107/3.7=2, 2123/4.6=1 HB THR 56 - H GLN 364 OK 12 71 - 17 - 2.1/1774=4, 2103/3.7=2, 2119/4.6=1, 184/6.9=1...(8) HA THR 56 - H GLN 64 OK 12 96 - 12 - 3.2/1774=3, 3.0/180=2, 2107/4.0=1, 2123/4.6=1 HB THR 56 - H GLN 64 OK 11 71 - 16 - 2.1/1774=4, 2103/4.0=2, 184/6.8=1, 2118/6.8=1...(6) HA ALA 55 - H GLN 64 poor 10 93 - 11 - 5.8/1774=2, 3.6/180=1, 2125/4.6=1 HA ALA 55 - H GLN 364 poor 10 93 - 10 - 5.8/1774=2, 3.6/180=1, 2125/4.6=1 HA ALA 117 - H GLN 364 lone 6 73 - 8 - 2.9/180=2, 4.3/1661=2, 6.8/3923=1 HA ALA 117 - H GLN 64 lone 6 73 - 8 - 2.9/180=2, 4.3/1661=2, 6.8/3923=1 HA2 GLY 110 - H GLN 364 lone 1 92 - 1 - HA2 GLY 110 - H GLN 64 lone 1 92 - 1 - Peak 393 from n15no.peaks (4.12, 8.13, 118.48 ppm; 3.11 A): 3 out of 16 assignments used, quality = 1.00: HA GLN 64 + H GLN 64 OK 100 100 - 100 - 2.9=100 HA ALA 63 + H GLN 64 OK 58 73 - 80 - 3.6=66, 2.1/911=16, 2.9/180=8, 5.9/909=3...(11) HA GLN 64 + H GLN 364 OK 55 100 - 56 - 3.0/909=7, 2345=7, 3.9/907=5, 3.6/181=5...(24) HA ALA 63 - H GLN 364 OK 30 73 - 42 - 2.1/911=9, 2.9/180=6, 154/3.6=3, 2320=2...(18) HA PHE 50 - H GLN 64 lone 7 90 - 7 - 3.7/80=2 HA PHE 50 - H GLN 364 lone 6 90 - 7 - 3.7/80=2 HD2 PRO 112 - H GLN 364 lone 6 99 - 6 - HD2 PRO 112 - H GLN 64 lone 6 99 - 6 - HA TYR 52 - H GLN 364 lone 4 73 - 5 - HA TYR 52 - H GLN 64 lone 4 73 - 5 - HA ARG 74 - H GLN 364 lone 3 99 - 3 - HA ARG 74 - H GLN 64 lone 3 99 - 3 - HA ALA 102 - H GLN 364 lone 2 99 - 2 - HA ALA 102 - H GLN 64 lone 2 99 - 2 - HA GLU 99 - H GLN 364 lone 1 68 - 1 - HA GLU 99 - H GLN 64 lone 1 68 - 1 - Peak 394 from n15no.peaks (4.13, 6.87, 110.81 ppm; 4.93 A): 2 out of 14 assignments used, quality = 0.93: HA GLN 64 + HE22 GLN 64 OK 79 95 - 83 - 5.8=60, 1339/3.5=15, 159/3.5=13, 396/1.7=10...(11) HA GLN 64 + HE22 GLN 364 OK 67 95 - 71 - 1339/3.5=13, 3.9/2353=13, 3.9/2336=13, 159/3.5=11...(16) HA GLU 99 - HE22 GLN 364 OK 15 87 - 17 - 7.6/3430=5, 3.4/2237=3, 2.5/925=2, 6.4/925=2...(6) HA GLU 99 - HE22 GLN 64 OK 14 87 - 16 - 7.6/3430=5, 3.4/2237=3, 2.5/925=2, 6.4/925=2 HA PRO 98 - HE22 GLN 364 OK 14 63 - 22 - 5.6/3430=8, 8.4/3348=4, 5.0/925=2, 2.3/923=2...(7) HA PRO 98 - HE22 GLN 64 OK 13 63 - 21 - 5.6/3430=8, 8.4/3348=4, 5.0/925=2, 2.3/923=2...(7) HA ARG 74 - HE22 GLN 364 OK 13 100 - 13 - 6.4/929=5, 6.4/928=2, 396/1.7=2, 1337/3.5=1 HA ARG 74 - HE22 GLN 64 OK 12 100 - 12 - 6.4/929=5, 6.4/928=2, 396/1.7=2, 1337/3.5=1 HA ALA 102 - HE22 GLN 364 OK 12 100 - 12 - 2.1/927=3, ~918=3, 396/1.7=2 HA ALA 102 - HE22 GLN 64 OK 12 100 - 12 - 2.1/927=3, ~918=3, 396/1.7=2 HA PHE 50 - HE22 GLN 364 lone 7 99 - 8 - 160/4.6=1 HA PHE 50 - HE22 GLN 64 lone 7 99 - 7 - HD2 PRO 112 - HE22 GLN 364 lone 7 100 - 7 - HD2 PRO 112 - HE22 GLN 64 lone 7 100 - 6 - Peak 396 from n15no.peaks (4.12, 7.65, 110.83 ppm; 4.68 A): 3 out of 16 assignments used, quality = 0.96: HA GLN 64 + HE21 GLN 64 OK 79 100 - 79 - 5.8=51, 3.9/912=16, 1339/3.5=15, 394/1.7=10...(11) HA GLN 64 + HE21 GLN 364 OK 68 100 - 68 - 1339/3.5=13, 3.9/3627=12, 3.9/2337=11, 159/3.5=10...(16) HA ALA 63 + HE21 GLN 64 OK 37 73 - 50 - 8.3=18, 2.1/917=8, 3.6/188=8, 6.8/912=7...(10) HA ALA 63 - HE21 GLN 364 OK 34 73 - 47 - 2.1/917=8, 3.6/188=7, ~926=6, 6.8/3627=5...(15) HA ALA 102 - HE21 GLN 364 OK 13 99 - 13 - 2.1/918=3, ~927=2, 394/1.7=2, 6.9/3585=1 HA ALA 102 - HE21 GLN 64 OK 12 99 - 12 - 2.1/918=3, ~927=2, 394/1.7=2, 6.9/3585=1 HA ARG 74 - HE21 GLN 364 OK 12 99 - 12 - 6.4/920=4, 394/1.7=2, 6.4/919=2, 1337/3.5=1 HA ARG 74 - HE21 GLN 64 OK 12 99 - 12 - 6.4/920=4, 394/1.7=2, 6.4/919=2, 1337/3.5=1 HA GLU 99 - HE21 GLN 364 poor 7 68 - 11 - 3.4/2238=2, 394/1.7=2, ~2237=2, ~925=1 HA GLU 99 - HE21 GLN 64 poor 7 68 - 10 - 3.4/2238=2, 394/1.7=2, ~2237=2, ~925=1 HD2 PRO 112 - HE21 GLN 364 lone 7 99 - 7 - HA TYR 52 - HE21 GLN 364 lone 7 73 - 9 - 5.7/58=3, 7.3/916=1 HD2 PRO 112 - HE21 GLN 64 lone 6 99 - 6 - HA TYR 52 - HE21 GLN 64 lone 6 73 - 8 - 5.7/58=3, 7.3/916=1 HA PHE 50 - HE21 GLN 364 lone 5 90 - 6 - HA PHE 50 - HE21 GLN 64 lone 5 90 - 6 - Peak 397 from n15no.peaks (7.55, 7.65, 118.26 ppm; 3.37 A): 2 out of 4 assignments used, quality = 0.83: H ARG 46 + H PHE 47 OK 64 99 - 65 - 4.6=40, 664/4.0=8, 1961/4.4=7, 658/3.0=6...(17) H ARG 46 + H PHE 347 OK 51 99 - 52 - 1959/3.6=7, 1960/4.0=7, 1961/4.3=6, 658/2.9=5...(23) H LEU 87 - H PHE 347 lone 7 87 - 8 - 4.6/679=2 H LEU 87 - H PHE 47 lone 7 87 - 8 - 4.6/679=2 Peak 398 from n15no.peaks (8.59, 7.62, 108.98 ppm; 5.03 A): 4 out of 8 assignments used, quality = 0.79: H GLU 60 + H GLY 357 OK 49 98 - 51 - 1776/4.2=11, 4.8/824=7, 864/5.8=5, 4.0/822=4...(20) H GLU 60 + H GLY 57 OK 48 98 - 49 - 1776/4.2=11, 4.8/824=7, 864/5.8=5, 2212/8.3=4...(17) H GLY 39 + H GLY 357 OK 10 98 - 10 - 646/5.8=2, 1776/4.2=1 H GLN 105 + H GLY 357 OK 10 97 - 10 - 1776/4.2=2, 1218/5.8=1, 515/4.8=1, 2212/8.0=1 H GLN 105 - H GLY 57 poor 10 97 - 10 - 1776/4.2=2, 1218/5.8=1 H GLY 39 - H GLY 57 lone 10 98 - 10 - 646/5.8=2, 1776/4.2=1 H CYS 69 - H GLY 357 lone 9 100 - 9 - 5.2/2533=1, 1776/4.2=1 H CYS 69 - H GLY 57 lone 9 100 - 8 - 5.2/2533=1, 1776/4.2=1 Peak 399 from n15no.peaks (6.90, 7.62, 108.98 ppm; 4.65 A): 6 out of 10 assignments used, quality = 0.82: HE22 GLN 59 + H GLY 357 OK 32 96 - 33 - 6.8/398=4, ~2127=3, ~2128=3, 866/4.8=3...(16) HE22 GLN 59 + H GLY 57 OK 31 96 - 32 - 6.8/398=4, ~2128=3, ~2127=3, ~845=3...(15) HZ PHE 92 + H GLY 357 OK 25 97 - 25 - 116/6.0=8, 168/7.2=4, 115/400=3, 170/7.2=2...(7) HZ PHE 92 + H GLY 57 OK 25 97 - 25 - 116/6.0=8, 168/7.2=4, 115/400=3, 170/7.2=2...(7) QD PHE 92 + H GLY 357 OK 19 90 - 21 - 140/400=2, 2162/4.8=2, 2169/7.2=2, 2174/7.2=2...(8) QD PHE 92 + H GLY 57 OK 19 90 - 21 - 140/400=2, 2162/4.8=2, 2169/7.2=2, 2174/7.2=2...(8) HE22 GLN 107 - H GLY 57 lone 5 100 - 4 - HE22 GLN 107 - H GLY 357 lone 4 100 - 4 - H PHE 50 - H GLY 357 lone 3 99 - 3 - 140/4.6=1 H PHE 50 - H GLY 57 lone 3 99 - 3 - 140/4.6=1 Peak 400 from n15no.peaks (6.55, 7.62, 108.98 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.90: QE TYR 52 + H GLY 357 OK 69 96 - 72 - 1769/4.2=14, 2160/4.8=12, 2180/4.8=11, 46/6.0=10...(20) QE TYR 52 + H GLY 57 OK 67 96 - 70 - 1769/4.2=15, 2160/4.8=12, 2180/4.8=11, 46/6.0=10...(17) Peak 401 from n15no.peaks (8.97, 8.51, 120.96 ppm; 3.62 A): 3 out of 4 assignments used, quality = 0.93: H VAL 88 + H LEU 89 OK 74 100 - 75 - 4.7=47, 3161/4.3=10, 2768/4.3=9, 3160/4.4=8...(18) H VAL 88 + H LEU 389 OK 70 100 - 70 - 365=13, 3161/4.3=10, 3157/3.6=9, 2768/4.3=8...(30) H VAL 88 + H GLN 401 OK 10 86 - 12 - 365=2, 3.9/1138=2, 1122/4.1=1 H VAL 88 - H GLN 101 poor 10 86 - 11 - 365=2, 3.9/1138=1, 1122/4.3=1 Peak 402 from n15no.peaks (7.37, 7.75, 116.53 ppm; 4.61 A): 8 out of 14 assignments used, quality = 0.92: QE PHE 47 + H GLU 390 OK 39 99 - 39 - 316/6.6=6, 95/7.1=5, 93/3.6=4, 3205/3.1=4...(12) QE PHE 47 + H GLU 90 OK 36 99 - 36 - 95/6.9=6, 316/7.3=5, 93/3.6=4, 3205/3.3=4...(12) H GLU 67 + H GLU 390 OK 29 95 - 30 - 3205/3.1=3, 4.6/404=2, 217/4.6=2, 7.4/1147=2...(16) H GLU 67 + H GLU 90 OK 27 95 - 28 - 3205/3.3=3, 4.6/404=2, 7.4/1147=2, 217/4.6=2...(14) HZ2 TRP 72 + H GLU 390 OK 27 97 - 27 - 188/3.1=4, ~201=3, 191/4.2=3, ~3205=2...(11) HZ2 TRP 72 + H GLU 90 OK 25 97 - 25 - 188/3.3=4, ~201=3, 191/4.6=2, ~3205=2...(9) HH2 TRP 72 + H GLU 390 OK 14 76 - 19 - 201/3.1=4, ~188=2, 202/4.2=2, ~3205=2...(8) HH2 TRP 72 + H GLU 90 OK 13 76 - 18 - 201/3.3=4, ~188=2, 202/4.6=2, ~3205=2...(8) H ILE 100 - H GLU 390 lone 8 95 - 9 - 231/4.6=1, 4.7/404=1 H ILE 100 - H GLU 90 lone 7 95 - 8 - 231/4.6=1 H ARG 103 - H GLU 390 lone 5 87 - 6 - 3.0/408=2 H ARG 103 - H GLU 90 lone 5 87 - 5 - 3.0/408=1 H TRP 72 - H GLU 390 lone 4 60 - 6 - 7.3/1147=1 H TRP 72 - H GLU 90 lone 4 60 - 6 - 7.3/1147=1 Peak 403 from n15no.peaks (7.93, 7.75, 116.53 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.81: H GLN 91 + H GLU 90 OK 68 98 - 70 - 4.6=52, 1157/3.3=13, 4.6/406=7, 1156/5.5=3...(13) H GLN 91 + H GLU 390 OK 41 98 - 42 - 1157/3.1=7, 4.6/406=6, 4.0/1143=6, 3.6/409=6...(18) H ALA 115 - H GLU 390 poor 10 83 - 12 - 1287/4.9=2, 4.6/404=1, 565/4.6=1, 2.9/410=1 H ALA 115 - H GLU 90 poor 9 83 - 11 - 1287/4.8=2, 4.6/404=1, 565/4.6=1 H VAL 119 - H GLU 390 poor 8 73 - 10 - 3.6/408=2, 1308/3.1=2, 584/3.6=1 H VAL 119 - H GLU 90 lone 7 73 - 10 - 3.6/408=2, 1308/3.3=2, 584/3.6=1 H GLY 128 - H GLU 390 lone 1 95 - 1 - H GLY 128 - H GLU 90 lone 1 95 - 1 - Peak 404 from n15no.peaks (8.51, 7.75, 116.53 ppm; 3.65 A): 6 out of 12 assignments used, quality = 0.94: H LEU 89 + H GLU 90 OK 70 100 - 70 - 4.6=49, 4.7/405=7, 4.0/1144=6, 4.0/1891=5...(14) H LEU 89 + H GLU 390 OK 53 100 - 53 - 412=9, 4.7/405=7, 5.2/1145=5, 4.0/1144=5...(20) H ALA 116 + H GLU 390 OK 19 100 - 19 - 631=3, 3191/3.6=2, 3189/4.2=2, 3188/4.2=1...(8) H LEU 68 + H GLU 390 OK 19 100 - 19 - 5.8/1142=3, 631=2, 4.6/402=2, 3.0/409=2...(7) H ALA 116 + H GLU 90 OK 18 100 - 18 - 631=3, 3191/3.6=2, 3189/4.6=1, 3188/4.6=1...(8) H LEU 68 + H GLU 90 OK 17 100 - 17 - 5.8/1142=3, 631=2, 4.6/402=2, 3.0/409=1...(6) H GLN 59 - H GLU 390 poor 10 85 - 12 - 2.9/2216=2, 835/3.1=1 H GLN 59 - H GLU 90 poor 10 85 - 11 - 2.9/2216=2 H GLN 101 - H GLU 390 lone 8 96 - 9 - 412=1 H GLN 101 - H GLU 90 lone 7 96 - 8 - 412=1 H GLY 127 - H GLU 390 lone 1 85 - 1 - H GLY 127 - H GLU 90 lone 1 85 - 1 - Peak 405 from n15no.peaks (8.96, 7.75, 116.53 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.91: H VAL 88 + H GLU 390 OK 71 100 - 71 - 367=15, 401/4.6=13, 3.6/407=11, 3161/6.6=8...(22) H VAL 88 + H GLU 90 OK 69 100 - 69 - 7.7=23, 401/4.6=13, 3.6/407=10, 3161/7.3=6...(18) Peak 406 from n15no.peaks (9.17, 7.75, 116.53 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.89: H PHE 92 + H GLU 90 OK 70 95 - 74 - 7.5=30, 413/4.6=18, 2935/3.6=12, 6.8/1143=10...(15) H PHE 92 + H GLU 390 OK 64 95 - 68 - 413/4.6=15, 2935/3.6=12, 4.6/403=9, 1164/3.1=8...(20) Peak 407 from n15no.peaks (4.50, 7.75, 116.53 ppm; 4.32 A): 4 out of 8 assignments used, quality = 0.76: HA LEU 87 + H GLU 390 OK 41 100 - 42 - 3.6/405=13, 3204/3.1=7, 3.9/3092=6, 5.4/408=6...(13) HA LEU 87 + H GLU 90 OK 39 100 - 40 - 3.6/405=12, 3.9/3092=6, 3204/3.3=5, 5.4/408=5...(12) HA ALA 95 + H GLU 90 OK 18 100 - 18 - 3204/3.3=5, ~1716=3, 2.1/1725=3, 416/8.8=2 HA ALA 95 + H GLU 390 OK 17 100 - 17 - 3204/3.1=5, ~1716=3, 2.1/1725=3, 4.9/411=1 HA PRO 38 - H GLU 390 lone 3 68 - 4 - HA PRO 38 - H GLU 90 lone 3 68 - 4 - HA GLU 41 - H GLU 390 lone 1 60 - 2 - HA GLU 41 - H GLU 90 lone 1 60 - 2 - Peak 408 from n15no.peaks (4.18, 7.75, 116.53 ppm; 4.40 A): 3 out of 12 assignments used, quality = 0.63: HA LEU 86 + H GLU 390 OK 37 96 - 39 - 6.6/405=6, 5.4/407=6, 3087=6, 1886/4.2=6...(10) HA LEU 86 + H GLU 90 OK 35 96 - 36 - 6.6/405=6, 5.4/407=6, 3087=6, 1886/4.6=5...(10) HA LEU 118 + H GLU 390 OK 11 93 - 11 - 3.6/403=2, 3.8/1148=2, 1888/4.2=1, 1886/4.2=1 HA LEU 118 - H GLU 90 poor 10 93 - 11 - 3.6/403=2, 3.8/1148=2, 1152/4.6=1, 1888/4.6=1 HA ARG 103 - H GLU 390 lone 5 100 - 5 - HA ARG 103 - H GLU 90 lone 5 100 - 5 - HA PRO 98 - H GLU 390 lone 4 89 - 4 - 3438/4.6=1 HA PRO 98 - H GLU 90 lone 4 89 - 4 - 3438/4.6=1 HA GLU 76 - H GLU 390 lone 3 92 - 3 - HA GLU 99 - H GLU 390 lone 2 65 - 4 - HA GLU 76 - H GLU 90 lone 2 92 - 2 - HA GLU 99 - H GLU 90 lone 2 65 - 3 - Peak 409 from n15no.peaks (4.05, 7.75, 116.53 ppm; 3.51 A): 2 out of 14 assignments used, quality = 0.96: HA GLU 90 + H GLU 90 OK 92 92 - 100 - 3.0=100 HA GLU 90 + H GLU 390 OK 47 92 - 51 - 2.5/1143=8, 3208=7, 374/3.1=6, 3.6/403=6...(21) HA GLU 85 - H GLU 390 OK 12 81 - 14 - 5.4/408=3, 3045/7.8=2, 3045/405=1, 8.2/407=1...(6) HA LEU 68 - H GLU 390 OK 11 92 - 12 - 4.9/1142=3, 3.0/404=2, 3.9/1148=2, 5.8/402=1 HA GLU 85 - H GLU 90 OK 10 81 - 13 - 5.4/408=3, 3045/7.7=2, 8.2/407=1, 5.6/1146=1 HA LEU 68 - H GLU 90 poor 10 92 - 11 - 4.9/1142=3, 3.0/404=2, 3.9/1148=2, 5.8/402=1 HA LEU 96 - H GLU 390 lone 7 93 - 7 - 5.4/407=2, 4.6/1725=1 HA LEU 96 - H GLU 90 lone 6 93 - 7 - 5.4/407=2, 4.6/1725=1 HA ALA 43 - H GLU 390 lone 3 100 - 3 - HA ALA 43 - H GLU 90 lone 3 100 - 3 - HA3 GLY 39 - H GLU 390 lone 2 97 - 2 - HA3 GLY 39 - H GLU 90 lone 2 97 - 2 - HA ALA 42 - H GLU 390 lone 2 99 - 2 - HA ALA 42 - H GLU 90 lone 1 99 - 1 - Peak 410 from n15no.peaks (3.94, 7.75, 116.53 ppm; 4.00 A): 2 out of 20 assignments used, quality = 1.00: HA LEU 89 + H GLU 90 OK 99 99 - 100 - 3.6=100 HA LEU 89 + H GLU 390 OK 57 99 - 58 - 3.7/1145=9, 3.0/404=7, 2.9/1144=7, 5.9/405=6...(19) HA GLN 91 - H GLU 90 OK 36 65 - 54 - 6.3=25, 3.0/403=15, 3.6/406=10, 5.5/1143=8...(8) HA GLN 91 - H GLU 390 OK 26 65 - 40 - 3.0/403=9, 3.6/406=9, 5.5/1143=4, 5.3/409=4...(11) HA LEU 65 - H GLU 390 OK 19 71 - 27 - 3.7/1147=5, 3.0/202=4, 3.0/1146=3, 4.3/1148=3...(10) HA LEU 65 - H GLU 90 OK 18 71 - 26 - 3.7/1147=5, 3.0/202=3, 3.0/1146=3, 4.3/1148=3...(10) HA ALA 115 - H GLU 390 OK 14 99 - 15 - 3.6/404=2, 2.9/403=2, 366/4.2=1, 852/4.2=1 HA GLN 59 - H GLU 390 OK 14 95 - 15 - 2216=3, 2.9/404=1 HA GLN 59 - H GLU 90 OK 14 95 - 14 - 2216=3, 2.9/404=1 HA ALA 115 - H GLU 90 OK 13 99 - 14 - 3.6/404=2, 2.9/403=2, 366/4.6=1 HA ALA 116 - H GLU 390 OK 13 87 - 15 - 3.0/404=3, 366/4.2=1, 852/4.2=1, 2.1/1659=1 HA ALA 116 - H GLU 90 OK 12 87 - 14 - 3.0/404=3, 366/4.6=1, 852/4.6=1, 2.1/1659=1 QD PRO 38 - H GLU 390 lone 5 92 - 5 - QD PRO 38 - H GLU 90 lone 4 92 - 4 - HA GLN 82 - H GLU 390 lone 4 97 - 4 - HA GLN 82 - H GLU 90 lone 3 97 - 3 - QA GLY 106 - H GLU 390 lone 3 98 - 3 - QA GLY 106 - H GLU 90 lone 3 98 - 3 - QA GLY 127 - H GLU 390 lone 1 71 - 1 - QA GLY 127 - H GLU 90 lone 1 71 - 1 - Peak 411 from n15no.peaks (3.78, 7.75, 116.53 ppm; 4.88 A): 8 out of 22 assignments used, quality = 0.91: HA LEU 62 + H GLU 390 OK 37 100 - 37 - 3.0/2296=4, 2292=4, 4.0/2311=4, 3.0/1878=3...(15) HA LEU 62 + H GLU 90 OK 36 100 - 36 - 3.0/2296=4, 2292=4, 4.0/2311=4, 3.0/1878=3...(15) HA ARG 66 + H GLU 390 OK 25 81 - 32 - 2429/6.6=4, 3.6/402=4, 6.3/1147=4, 5.8/202=3...(13) HA ARG 66 + H GLU 90 OK 24 81 - 30 - 3.6/402=4, 6.3/1147=3, 2429/7.3=3, 6.3/2406=3...(13) HA2 GLY 94 + H GLU 90 OK 23 98 - 24 - 8.6/406=5, 4.9/407=4, 6.1/1147=3, 6.1/1148=3...(8) HA2 GLY 94 + H GLU 390 OK 23 98 - 24 - 8.6/406=4, 4.9/407=4, 6.1/1147=3, 6.1/1148=3...(8) HA3 GLY 94 + H GLU 390 OK 20 78 - 25 - 8.6/406=4, 4.9/407=4, 6.1/1147=3, 6.1/1148=3...(10) HA LEU 93 + H GLU 390 OK 20 65 - 30 - 6.3/406=8, 3.9/1147=5, 3.9/1148=5, 1866=3...(9) HA3 GLY 94 - H GLU 90 OK 19 78 - 25 - 8.6/406=5, 4.9/407=4, 6.1/1147=3, 6.1/1148=3...(9) HA LEU 93 - H GLU 90 OK 19 65 - 29 - 6.3/406=9, 3.9/1147=5, 3.9/1148=5, 3220/6.3=3...(8) HA LEU 84 - H GLU 390 OK 18 90 - 20 - 3020/7.8=5, 8.1/408=3, 3020/405=2, 318/4.9=2...(7) HA LEU 84 - H GLU 90 OK 17 90 - 19 - 3020/7.7=5, 8.1/408=3, 3020/367=2, 318/4.8=1...(6) HA LEU 45 - H GLU 390 OK 16 90 - 17 - ~1868=2, 3.0/1878=2, 2292=2, 749/4.9=2...(7) HA LEU 45 - H GLU 90 OK 15 90 - 17 - ~1868=2, 3.0/1878=2, 749/4.8=2, 2292=2...(7) HA GLU 113 - H GLU 390 OK 13 85 - 15 - 3844/6.6=2, 3824/4.6=2, 6.9/403=1 HA GLU 113 - H GLU 90 OK 12 85 - 14 - 3824/4.6=2, 3844/7.3=2, 6.9/403=1 HD3 PRO 112 - H GLU 390 lone 6 65 - 10 - 3753/4.9=1, 3754/4.2=1 HD3 PRO 112 - H GLU 90 lone 6 65 - 9 - 3753/4.8=1, 3754/4.6=1 HA LYS 80 - H GLU 390 lone 5 97 - 5 - 2861/4.9=1 HA LYS 80 - H GLU 90 lone 5 97 - 5 - 2861/4.8=1 HA VAL 104 - H GLU 390 lone 4 87 - 5 - 5.4/408=1 HA VAL 104 - H GLU 90 lone 4 87 - 4 - Peak 412 from n15no.peaks (7.76, 8.51, 120.96 ppm; 3.69 A): 6 out of 20 assignments used, quality = 0.94: H GLU 90 + H LEU 89 OK 70 97 - 71 - 4.6=51, 405/4.7=7, 1144/4.0=6, 1891/4.0=6...(14) H GLU 90 + H LEU 389 OK 53 97 - 55 - 404=11, 405/4.7=7, 1145/5.2=5, 1144/4.0=5...(21) H ALA 117 + H LEU 389 OK 26 100 - 26 - 533=5, 1298/4.3=4, 1889/4.0=2, 1891/4.0=2...(9) H ALA 117 + H LEU 89 OK 24 100 - 24 - 533=4, 1298/4.3=4, 1889/4.0=2, 1891/4.0=2...(9) H GLY 94 + H LEU 389 OK 10 87 - 12 - 3206/5.4=1, 1889/4.0=1 H GLY 94 + H LEU 89 OK 10 87 - 12 - H GLY 94 - H GLN 401 poor 9 70 - 13 - 1174/5.0=2, 433/6.8=2, 1176/4.1=1, 431/6.8=1 H GLY 94 - H GLN 101 poor 9 70 - 13 - 1174/4.9=2, 433/6.9=2, 1176/4.1=1 H ALA 63 - H LEU 389 poor 8 60 - 13 - 4.8/1133=2, 4.6/2297=2, 4.8/2305=1, 4.6/2295=1 H GLU 90 - H GLN 401 lone 7 82 - 9 - 404=2 H ALA 63 - H LEU 89 poor 7 60 - 12 - 4.8/1133=2, 4.6/2297=2, 4.8/2305=1, 4.6/2295=1 H GLU 90 - H GLN 101 lone 7 82 - 8 - 404=2 H ALA 117 - H GLN 401 lone 6 87 - 6 - 533=1 H ALA 117 - H GLN 101 lone 6 87 - 6 - 533=1 H VAL 77 - H LEU 389 lone 3 73 - 4 - H VAL 77 - H LEU 89 lone 2 73 - 3 - H VAL 77 - H GLN 401 lone 2 58 - 3 - H VAL 77 - H GLN 101 lone 2 58 - 3 - H ALA 63 - H GLN 401 lone 1 46 - 3 - H ALA 63 - H GLN 101 lone 1 46 - 3 - Peak 413 from n15no.peaks (9.16, 7.92, 119.05 ppm; 3.53 A): 2 out of 2 assignments used, quality = 0.86: H PHE 92 + H GLN 91 OK 67 99 - 68 - 4.6=44, 4.0/1158=6, 427/3.0=6, 406/4.6=6...(13) H PHE 92 + H GLN 391 OK 56 99 - 56 - 420=15, 4.0/1158=5, 406/4.6=5, 3.6/1862=5...(17) Peak 414 from n15no.peaks (3.82, 6.67, 114.91 ppm; 4.65 A): 4 out of 28 assignments used, quality = 0.65: HA ARG 48 + HE21 GLN 91 OK 32 97 - 34 - 1995/1.7=14, 1996=13, 3.4/1064=4, ~1162=3...(6) HA ARG 48 + HE21 GLN 391 OK 32 97 - 34 - 1995/1.7=14, 1996=13, 3.4/1064=4, ~1162=3...(6) HD2 PRO 97 + HE21 GLN 391 OK 12 100 - 12 - 5.9/1064=5, 6.7/416=5, ~1404=1 HD2 PRO 97 + HE21 GLN 91 OK 12 100 - 12 - 5.9/1064=5, 6.7/416=4, 3427/8.9=1 HD3 PRO 112 - HE21 GLN 391 lone 5 89 - 6 - 2.3/1065=1 HA ARG 66 - HE21 GLN 391 lone 4 76 - 5 - ~3210=1 HD3 PRO 112 - HE21 GLN 91 lone 4 89 - 4 - 2.3/1065=1 HD3 PRO 98 - HE21 GLN 91 lone 3 96 - 3 - 8.5/1064=2 HD3 PRO 98 - HE21 GLN 391 lone 3 96 - 3 - 8.5/1064=2 HD3 PRO 58 - HE21 GLN 91 lone 3 99 - 3 - 2162/8.9=1 HA GLU 113 - HE21 GLN 391 lone 2 71 - 3 - HA ARG 66 - HE21 GLN 91 lone 2 76 - 3 - HA GLU 113 - HE21 GLN 91 lone 2 71 - 3 - HD3 PRO 58 - HE21 GLN 391 lone 2 99 - 2 - HA3 GLY 110 - HE21 GLN 391 lone 1 100 - 1 - HA VAL 104 - HE21 GLN 91 lone 1 68 - 2 - HA GLU 54 - HE21 GLN 391 lone 1 99 - 1 - HA3 GLY 110 - HE21 GLN 91 lone 1 100 - 1 - HA GLU 81 - HE21 GLN 391 lone 1 97 - 1 - HA GLU 54 - HE21 GLN 91 lone 1 99 - 1 - HA GLU 81 - HE21 GLN 91 lone 1 97 - 1 - HA VAL 104 - HE21 GLN 391 lone 1 68 - 1 - HD2 PRO 126 - HE21 GLN 91 lone 1 100 - 1 - HD2 PRO 126 - HE21 GLN 391 lone 1 100 - 1 - QA GLY 128 - HE21 GLN 91 lone 1 92 - 1 - QA GLY 128 - HE21 GLN 391 lone 1 92 - 1 - HD2 PRO 40 - HE21 GLN 91 lone 1 78 - 1 - HD2 PRO 40 - HE21 GLN 391 lone 1 78 - 1 - Peak 415 from n15no.peaks (3.97, 6.67, 114.91 ppm; 4.98 A): 3 out of 28 assignments used, quality = 0.96: HA GLN 91 + HE21 GLN 91 OK 76 100 - 76 - 5.7=66, 1858/1.7=21, 427/7.0=4, 1858/417=2...(6) HA GLN 91 + HE21 GLN 391 OK 72 100 - 73 - 1858/1.7=15, 4.0/1063=12, 378/3.9=11, 1859=11...(14) HA PHE 92 + HE21 GLN 91 OK 32 81 - 40 - 8.3=22, 5.4/1859=7, 380/4.0=4, 1405/3.5=3...(7) HA PHE 92 - HE21 GLN 391 OK 28 81 - 35 - 6.8/1063=6, 6.8/3227=6, 3243/7.0=5, 5.4/1859=5...(9) HA ARG 46 - HE21 GLN 91 poor 10 98 - 10 - 7.9/1996=4, 8.2/1064=1 HA ARG 46 - HE21 GLN 391 poor 10 98 - 10 - 7.9/1996=4, 8.2/1064=1 HA PRO 112 - HE21 GLN 391 lone 8 99 - 8 - 3.6/414=1, 3.8/1065=1 HA PRO 112 - HE21 GLN 91 lone 7 99 - 7 - HA GLN 59 - HE21 GLN 91 lone 6 90 - 6 - 2197/3.5=2 HA GLN 59 - HE21 GLN 391 lone 5 90 - 5 - 2197/3.5=2 HA GLN 71 - HE21 GLN 91 lone 4 99 - 4 - HA GLN 71 - HE21 GLN 391 lone 4 99 - 4 - QA GLY 121 - HE21 GLN 391 lone 4 100 - 4 - QA GLY 121 - HE21 GLN 91 lone 3 100 - 3 - HB3 SER 111 - HE21 GLN 391 lone 3 78 - 4 - 4.6/414=1 HA GLN 105 - HE21 GLN 91 lone 3 100 - 3 - HB3 SER 111 - HE21 GLN 91 lone 3 78 - 3 - HA GLN 105 - HE21 GLN 391 lone 3 100 - 3 - HA GLN 82 - HE21 GLN 91 lone 2 85 - 3 - HA GLN 82 - HE21 GLN 391 lone 2 85 - 3 - HD2 PRO 75 - HE21 GLN 391 lone 2 63 - 3 - QA GLY 127 - HE21 GLN 91 lone 2 100 - 2 - QA GLY 127 - HE21 GLN 391 lone 2 100 - 2 - QA GLY 106 - HE21 GLN 91 lone 1 83 - 2 - QA GLY 106 - HE21 GLN 391 lone 1 83 - 2 - HD2 PRO 75 - HE21 GLN 91 lone 1 63 - 2 - HB3 SER 79 - HE21 GLN 91 lone 1 71 - 2 - HB3 SER 79 - HE21 GLN 391 lone 1 71 - 2 - Peak 416 from n15no.peaks (4.51, 6.67, 114.91 ppm; 5.47 A): 4 out of 8 assignments used, quality = 0.81: HA ALA 95 + HE21 GLN 391 OK 52 95 - 54 - ~1719=20, ~446=15, 2.1/1064=14, ~1162=11...(9) HA ALA 95 + HE21 GLN 91 OK 51 95 - 54 - ~1719=20, ~446=14, 2.1/1064=14, ~1162=11...(9) HA CYS 49 + HE21 GLN 391 OK 10 85 - 12 - 5.4/1996=8, 6.0/1064=3 HA CYS 49 + HE21 GLN 91 OK 10 85 - 12 - 5.4/1996=8, 6.0/1064=3 HA LEU 87 - HE21 GLN 391 poor 9 92 - 10 - 3204/8.6=3, 838/3.9=2, ~3211=1, ~3212=1 HA LEU 87 - HE21 GLN 91 lone 9 92 - 10 - 407/8.8=3, 3204/8.3=3, 838/4.0=2 HA PRO 38 - HE21 GLN 91 lone 2 97 - 2 - HA PRO 38 - HE21 GLN 391 lone 1 97 - 2 - Peak 417 from n15no.peaks (6.68, 6.44, 114.91 ppm; 3.60 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 91 + HE22 GLN 91 OK 99 99 - 100 - 1.7=100 HE21 GLN 91 + HE22 GLN 391 OK 57 99 - 57 - 418=16, ~418=9, 3.5/3223=7, 3.5/3226=7...(14) HE22 GLN 105 - HE22 GLN 391 lone 4 90 - 5 - HE22 GLN 105 - HE22 GLN 91 lone 4 90 - 4 - Peak 418 from n15no.peaks (6.45, 6.67, 114.91 ppm; 3.38 A): 2 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HE21 GLN 91 OK 99 99 - 100 - 1.7=100 HE22 GLN 91 + HE21 GLN 391 OK 50 99 - 51 - 417=14, ~417=7, 3223/3.5=6, 3226/3.5=6...(13) Peak 419 from n15no.peaks (8.14, 9.15, 120.25 ppm; 3.73 A): 3 out of 10 assignments used, quality = 0.94: H LEU 93 + H PHE 92 OK 74 99 - 75 - 4.7=51, 4.4/3250=9, 4.6/430=7, 4.5/129=7...(18) H LEU 93 + H PHE 392 OK 70 99 - 71 - 421=23, 3.6/3243=9, 4.6/430=7, 4.4/3250=7...(25) H LEU 62 + H PHE 392 OK 28 81 - 35 - 4.4/2317=8, 3.6/1166=4, 187/6.5=3, 186/4.6=3...(11) H LEU 62 - H PHE 92 OK 27 81 - 34 - 4.4/2317=8, 3.6/1166=4, 187/6.5=3, 186/4.5=3...(11) H GLN 64 - H PHE 392 OK 27 96 - 28 - 6.9/2401=4, 6.9/2409=4, 7.5/2317=3, 3242/3.0=2...(10) H GLN 64 - H PHE 92 OK 26 96 - 27 - 6.9/2401=4, 6.9/2409=4, 7.5/2317=3, 3242/3.0=2...(10) H LEU 45 - H PHE 392 poor 7 57 - 11 - 5.0/1171=1, 4.6/1172=1, 2.9/428=1 H LEU 45 - H PHE 92 poor 6 57 - 11 - 5.0/1171=1, 4.6/1172=1, 2.9/428=1 HE1 HIS 51 - H PHE 392 lone 6 89 - 6 - 256/4.0=1 HE1 HIS 51 - H PHE 92 lone 5 89 - 6 - 256/4.0=1 Peak 420 from n15no.peaks (7.92, 9.15, 120.25 ppm; 3.73 A): 4 out of 8 assignments used, quality = 0.93: H GLN 91 + H PHE 92 OK 75 100 - 75 - 4.6=52, 1158/4.0=7, 3.0/427=7, 4.6/406=7...(16) H GLN 91 + H PHE 392 OK 64 100 - 64 - 413=22, 1158/4.0=6, 1862/3.6=6, 4.6/406=6...(21) H VAL 119 + H PHE 392 OK 13 89 - 14 - 582/6.5=3, 1306/4.0=2, 627/4.6=2, 1306/4.0=1 H VAL 119 + H PHE 92 OK 12 89 - 14 - 582/6.5=3, 1306/4.0=2, 627/4.5=2, 1306/4.0=1 H ALA 115 - H PHE 392 lone 4 65 - 6 - H ALA 115 - H PHE 92 lone 4 65 - 6 - H GLY 128 - H PHE 92 lone 3 83 - 3 - 629/8.2=1 H GLY 128 - H PHE 392 lone 3 83 - 3 - 629/8.2=1 Peak 421 from n15no.peaks (9.15, 8.13, 115.07 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.91: H PHE 92 + H LEU 93 OK 73 100 - 73 - 4.7=50, 3250/4.4=9, 430/4.6=7, 129/4.5=6...(18) H PHE 92 + H LEU 393 OK 66 100 - 66 - 419=12, 3243/3.6=9, 430/4.6=7, 3247/4.3=7...(26) Peak 422 from n15no.peaks (8.14, 7.78, 104.10 ppm; 3.43 A): 3 out of 10 assignments used, quality = 0.92: H LEU 93 + H GLY 94 OK 71 99 - 72 - 4.6=42, 4.0/1178=6, 4.7/430=6, 3.0/436=5...(17) H LEU 93 + H GLY 394 OK 66 99 - 67 - 438=14, 4.7/430=6, 4.0/1178=5, 4.4/437=5...(33) H LEU 62 + H GLY 394 OK 21 81 - 26 - 177=4, 1867/3.6=2, 3309/2.9=2, 3305/2.9=1...(9) H LEU 62 - H GLY 94 OK 19 81 - 24 - 177=4, 1867/3.6=2, 3309/3.0=1, 3305/3.0=1...(8) H GLN 64 - H GLY 394 OK 16 96 - 17 - 3309/2.9=1, 1867/3.6=1, 3305/2.9=1, 3282/4.6=1...(6) H GLN 64 - H GLY 94 OK 15 96 - 16 - 3309/3.0=1, 1867/3.6=1, 3305/3.0=1, 3282/4.6=1 H LEU 45 - H GLY 394 poor 6 57 - 11 - 1867/3.6=1 H LEU 45 - H GLY 94 poor 6 57 - 11 - 1867/3.6=1 HE1 HIS 51 - H GLY 394 lone 6 89 - 6 - HE1 HIS 51 - H GLY 94 lone 5 89 - 6 - Peak 423 from n15no.peaks (7.78, 7.61, 121.42 ppm; 3.25 A): 2 out of 10 assignments used, quality = 0.80: H GLY 94 + H ALA 95 OK 59 100 - 59 - 4.7=34, 3.0/450=6, 1725/2.9=6, 434/3.0=5...(16) H GLY 94 + H ALA 395 OK 52 100 - 52 - 431=13, 3304/3.6=6, 1725/2.9=5, 3308/3.6=5...(23) H ALA 61 - H ALA 395 lone 7 97 - 7 - 3308/3.6=1, 3304/3.6=1 H ALA 61 - H ALA 95 lone 7 97 - 7 - 3308/3.6=1, 3304/3.6=1 H VAL 77 - H ALA 395 lone 4 100 - 4 - H VAL 77 - H ALA 95 lone 4 100 - 4 - H ALA 117 - H ALA 395 lone 4 85 - 4 - H ALA 117 - H ALA 95 lone 3 85 - 4 - H ARG 123 - H ALA 395 lone 1 71 - 1 - H ARG 123 - H ALA 95 lone 1 71 - 1 - Peak 424 from n15no.peaks (6.91, 9.15, 120.25 ppm; 4.62 A): 2 out of 12 assignments used, quality = 1.00: QD PHE 92 + H PHE 92 OK 99 99 - 100 - 4.5=100 QD PHE 92 + H PHE 392 OK 85 99 - 86 - 129=18, 2.4/3250=15, 2.4/3247=15, 4.5/421=14...(35) HZ PHE 92 - H PHE 92 OK 40 87 - 46 - 8.2=18, 3.8/129=12, 5.8/3250=10, 8.2/421=5...(8) HZ PHE 92 - H PHE 392 OK 35 87 - 40 - 3.8/129=10, 5.8/3250=7, 5.8/3247=7, 7.2/3243=5...(11) H LEU 96 - H PHE 392 OK 32 71 - 45 - 3.6/1728=12, 4.6/426=5, 8.0/430=5, 440/4.7=3...(15) H LEU 96 - H PHE 92 OK 30 71 - 43 - 3.6/1728=12, 4.6/426=5, 8.0/430=5, 440/4.7=3...(15) HE22 GLN 59 - H PHE 392 OK 29 100 - 29 - 1.7/426=4, 3239/3.0=2, ~3241=2, 3248/4.0=2...(10) HE22 GLN 59 - H PHE 92 OK 29 100 - 28 - 1.7/426=4, 3239/3.0=2, ~3241=2, 3248/4.0=2...(10) H PHE 50 - H PHE 392 OK 16 92 - 17 - 771/3.0=4, 776/5.2=2, 4.7/429=2, 779/2409=1 H PHE 50 - H PHE 92 OK 16 92 - 17 - 771/3.0=4, 776/4.9=2, 4.7/429=2, 779/2409=1 HE22 GLN 107 - H PHE 392 lone 5 97 - 5 - HE22 GLN 107 - H PHE 92 lone 5 97 - 5 - Peak 425 from n15no.peaks (7.37, 9.15, 120.25 ppm; 5.50 A): 10 out of 12 assignments used, quality = 0.95: QE PHE 47 + H PHE 392 OK 50 100 - 50 - 314/4.0=8, 441/4.7=5, 93/3.6=4, 98/4.7=4...(17) QE PHE 47 + H PHE 92 OK 49 100 - 49 - 314/4.0=8, 441/4.7=5, 93/3.6=4, 98/4.6=4...(18) H GLU 67 + H PHE 392 OK 29 81 - 36 - 7.4/2401=9, 7.4/2409=8, 441/4.7=4, 6.9/1168=3...(11) H GLU 67 + H PHE 92 OK 29 81 - 36 - 7.4/2401=9, 7.4/2409=8, 441/4.7=4, 6.9/1168=3...(11) HZ2 TRP 72 + H PHE 392 OK 19 100 - 19 - 188/6.3=3, 402/7.7=2, 441/4.7=2, 139/6.8=1 HZ2 TRP 72 + H PHE 92 OK 18 100 - 18 - 188/6.8=3, 402/7.5=2, 441/4.7=1, 139/6.9=1 H TRP 72 + H PHE 392 OK 12 81 - 15 - 7.3/1172=3, 7.3/1170=2, 3.6/2935=2, 441/4.7=2 H TRP 72 + H PHE 92 OK 12 81 - 15 - 7.3/1172=3, 7.3/1170=2, 3.6/2935=2, 441/4.7=2 H ILE 100 + H PHE 392 OK 11 100 - 11 - 441/4.7=1, 4.0/1169=1 H ILE 100 + H PHE 92 OK 10 100 - 10 - 441/4.7=1, 4.0/1169=1 H ARG 103 - H PHE 392 lone 7 97 - 7 - 441/4.7=1 H ARG 103 - H PHE 92 lone 7 97 - 7 - Peak 426 from n15no.peaks (7.62, 9.15, 120.25 ppm; 5.06 A): 4 out of 10 assignments used, quality = 0.96: H ALA 95 + H PHE 392 OK 72 100 - 72 - 2.9/1728=17, 4.7/430=14, 449/3.0=9, 446/7.0=8...(25) H ALA 95 + H PHE 92 OK 68 100 - 68 - 2.9/1728=16, 4.7/430=13, 449/3.0=9, 7.6/421=8...(24) HE21 GLN 59 + H PHE 392 OK 32 100 - 32 - 1860/3.6=4, 3241/3.0=4, 1.7/424=3, 439/4.7=2...(12) HE21 GLN 59 + H PHE 92 OK 32 100 - 31 - 1860/3.6=4, 3241/3.0=3, 1.7/424=3, 439/4.7=2...(13) HE21 GLN 101 - H PHE 392 OK 26 100 - 27 - 3241/3.0=3, 1199/7.2=3, 439/4.7=3, 1860/3.6=2...(12) HE21 GLN 101 - H PHE 92 OK 26 100 - 26 - 1199/6.7=3, 3241/3.0=3, 439/4.7=3, 1865/6.3=2...(12) H GLY 57 - H PHE 392 OK 16 100 - 16 - 399/4.6=3, 3241/3.0=2, 1860/3.6=2, 399/8.2=2...(6) H GLY 57 - H PHE 92 OK 16 100 - 16 - 399/4.5=3, 3241/3.0=2, 399/8.2=2, 1860/3.6=2...(6) H LEU 122 - H PHE 392 lone 3 63 - 5 - H LEU 122 - H PHE 92 lone 3 63 - 5 - Peak 427 from n15no.peaks (3.98, 9.15, 120.25 ppm; 3.54 A): 4 out of 28 assignments used, quality = 1.00: HA GLN 91 + H PHE 92 OK 97 98 - 98 - 3.6=97, 3.0/413=15, 6.3/3250=4, 6.3/406=4...(16) HA PHE 92 + H PHE 92 OK 93 93 - 100 - 3.0=100 HA PHE 92 + H PHE 392 OK 61 93 - 65 - 3243=14, 3.6/421=11, 3.0/429=9, 3.0/3247=9...(22) HA GLN 91 + H PHE 392 OK 53 98 - 54 - 3.0/413=12, 378/4.0=6, 5.4/3243=5, 1862/4.7=4...(22) HA PRO 112 - H PHE 392 OK 13 100 - 13 - 2.3/1166=2 HA PRO 112 - H PHE 92 OK 13 100 - 13 - 2.3/1166=2, 3746/2317=1 HA ARG 46 - H PHE 392 OK 11 100 - 11 - 2.5/1166=1 HA ARG 46 - H PHE 92 OK 11 100 - 11 - 2.5/1166=1 HA GLN 59 - H PHE 392 poor 8 76 - 10 - 7.2/1166=1 HA GLN 59 - H PHE 92 poor 8 76 - 10 - 7.2/1166=1 HA GLN 71 - H PHE 392 lone 7 100 - 7 - HA GLN 71 - H PHE 92 lone 7 100 - 7 - HA GLN 105 - H PHE 392 lone 5 100 - 5 - HD2 PRO 75 - H PHE 392 lone 5 81 - 6 - HA GLN 105 - H PHE 92 lone 4 100 - 4 - HD2 PRO 75 - H PHE 92 lone 4 81 - 5 - QA GLY 121 - H PHE 92 lone 4 100 - 4 - QA GLY 121 - H PHE 392 lone 4 100 - 4 - HB3 SER 79 - H PHE 392 lone 3 87 - 3 - HB3 SER 79 - H PHE 92 lone 2 87 - 3 - HB3 SER 111 - H PHE 392 lone 2 92 - 3 - HB3 SER 111 - H PHE 92 lone 2 92 - 3 - QA GLY 127 - H PHE 92 lone 2 97 - 2 - QA GLY 127 - H PHE 392 lone 2 97 - 2 - HA GLN 82 - H PHE 392 lone 2 68 - 2 - HA GLN 82 - H PHE 92 lone 2 68 - 2 - QA GLY 106 - H PHE 392 lone 1 65 - 2 - QA GLY 106 - H PHE 92 lone 1 65 - 2 - Peak 428 from n15no.peaks (3.76, 9.15, 120.25 ppm; 4.33 A): 4 out of 12 assignments used, quality = 0.98: HA LEU 93 + H PHE 92 OK 71 100 - 71 - 6.3=33, 3.0/421=19, 3.6/430=12, 6.3/3250=7...(16) HA LEU 93 + H PHE 392 OK 68 100 - 68 - 3.0/421=17, 3.6/430=12, 5.4/3243=8, 3220/3.6=6...(23) HA3 GLY 94 + H PHE 92 OK 56 100 - 56 - 3.0/430=14, 8.6=13, 5.9/421=9, 4.4/1728=9...(16) HA3 GLY 94 + H PHE 392 OK 55 100 - 55 - 3.0/430=14, 4.4/1728=9, 5.9/421=8, 3.6/426=6...(19) HA LEU 62 - H PHE 392 OK 25 73 - 35 - 4.0/2317=12, 4.6/1166=4, 3.0/419=4, 3.0/1168=3...(11) HA LEU 62 - H PHE 92 OK 25 73 - 34 - 4.0/2317=12, 4.6/1166=4, 3.0/419=4, 3.0/1168=3...(10) HA LEU 45 - H PHE 392 OK 17 99 - 17 - 443/4.7=2, 3220/3.6=2, 6.1/1172=1, 6.9/1171=1 HA LEU 45 - H PHE 92 OK 17 99 - 17 - 443/4.7=2, 3220/3.6=1, 6.1/1172=1, 6.9/1171=1 HA LEU 84 - H PHE 392 lone 8 99 - 8 - 3220/3.6=1 HA LEU 84 - H PHE 92 lone 8 99 - 8 - 3220/3.6=1 HD3 PRO 126 - H PHE 392 lone 1 71 - 2 - HD3 PRO 126 - H PHE 92 lone 1 71 - 2 - Peak 429 from n15no.peaks (3.08, 9.15, 120.25 ppm; 3.28 A): 4 out of 10 assignments used, quality = 0.84: HB2 PHE 92 + H PHE 92 OK 61 89 - 69 - 4.0=54, 4.4/421=8, 2.4/129=8, 7.1/413=3...(10) HB2 PHE 92 + H PHE 392 OK 48 89 - 55 - 1.8/3247=9, 3250=9, 3.0/3243=8, 4.4/421=7...(18) HD2 ARG 66 + H PHE 92 OK 11 100 - 11 - 8.4/2401=2, 8.4/2409=1, 384/3.0=1, 141/4.5=1 HD2 ARG 66 + H PHE 392 OK 11 100 - 11 - 8.4/2401=2, 8.4/2409=2, 384/3.0=1, 141/4.6=1 HB2 CYS 49 - H PHE 392 lone 8 100 - 8 - 2002/3.0=2, ~2003=2 HB2 CYS 49 - H PHE 92 lone 8 100 - 8 - 2002/3.0=2, ~2003=2 HE2 LYS 80 - H PHE 392 lone 3 100 - 3 - HE2 LYS 80 - H PHE 92 lone 3 100 - 3 - HD2 ARG 78 - H PHE 392 lone 2 78 - 2 - HD2 ARG 78 - H PHE 92 lone 2 78 - 2 - Peak 430 from n15no.peaks (9.16, 7.78, 104.10 ppm; 4.73 A): 2 out of 2 assignments used, quality = 0.94: H PHE 92 + H GLY 394 OK 77 99 - 78 - 421/4.6=14, 4.0/437=10, 4.7/438=9, 1728/5.8=9...(29) H PHE 92 + H GLY 94 OK 76 99 - 76 - 7.5=25, 421/4.6=15, 4.0/437=10, 1728/5.8=8...(23) Peak 431 from n15no.peaks (7.62, 7.78, 104.10 ppm; 3.23 A): 6 out of 10 assignments used, quality = 0.93: H ALA 95 + H GLY 94 OK 58 100 - 58 - 4.7=33, 450/3.0=6, 2.9/1725=6, 3.0/434=5...(16) H ALA 95 + H GLY 394 OK 54 100 - 54 - 423=18, 3.6/3304=5, 2.9/1725=5, 3.6/3308=5...(22) HE21 GLN 101 + H GLY 394 OK 31 100 - 31 - 1.7/433=4, ~3302=4, ~3306=4, 455/2.9=4...(10) HE21 GLN 101 + H GLY 94 OK 30 100 - 30 - 1.7/433=4, ~3302=4, ~3306=4, 455/3.0=4...(10) HE21 GLN 59 + H GLY 394 OK 13 100 - 13 - 843/2.9=2, 1.7/432=1, 3303/2.9=1 HE21 GLN 59 + H GLY 94 OK 12 100 - 12 - 843/3.0=2, 1.7/432=1, 3303/3.0=1 H GLY 57 - H GLY 394 lone 5 100 - 5 - H GLY 57 - H GLY 94 lone 5 100 - 5 - H LEU 122 - H GLY 394 lone 2 63 - 2 - H LEU 122 - H GLY 94 lone 1 63 - 2 - Peak 432 from n15no.peaks (6.93, 7.78, 104.10 ppm; 4.39 A): 4 out of 6 assignments used, quality = 0.99: QD PHE 92 + H GLY 394 OK 69 93 - 74 - 2.4/437=11, 4.5/430=11, 4.5/438=8, 1864/3.6=6...(31) QD PHE 92 + H GLY 94 OK 67 93 - 72 - 7.7=19, 2.4/437=12, 4.5/430=10, 4.5/438=9...(20) H LEU 96 + H GLY 394 OK 67 100 - 67 - 4.6/423=10, 3.6/1725=9, 3.6/434=8, 445/4.6=8...(21) H LEU 96 + H GLY 94 OK 67 100 - 67 - 8.0=16, 4.6/423=12, 3.6/434=10, 3.6/1725=9...(17) HE22 GLN 59 - H GLY 394 OK 23 87 - 26 - 1.7/431=3, ~843=2, 1864/3.6=2, 4.0/2213=2...(11) HE22 GLN 59 - H GLY 94 OK 21 87 - 25 - 1.7/431=3, ~843=2, 1864/3.6=2, 866/3.0=1...(11) Peak 433 from n15no.peaks (6.70, 7.78, 104.10 ppm; 4.66 A): 6 out of 8 assignments used, quality = 0.92: HE22 GLN 101 + H GLY 394 OK 51 96 - 53 - 3302/2.9=11, 3306/2.9=10, 1.7/431=7, 3.4/1174=6...(16) HE22 GLN 101 + H GLY 94 OK 50 96 - 53 - 3302/3.0=11, 3306/3.0=10, 1.7/431=7, 3.4/1174=6...(16) HE22 GLN 105 + H GLY 394 OK 32 99 - 33 - 1231/4.9=8, 521/2.9=5, 521/3.6=5, 1230/4.9=4...(9) HE22 GLN 105 + H GLY 94 OK 32 99 - 32 - 1231/5.0=7, 521/3.0=5, 521/3.6=5, 1230/5.0=4...(9) HE21 GLN 91 + H GLY 394 OK 16 60 - 27 - 7.0/430=7, 5.7/1861=5, 1720/5.8=4, 447/4.6=3...(7) HE21 GLN 91 + H GLY 94 OK 15 60 - 25 - 7.0/430=6, 5.7/1861=4, 1720/5.8=4, 447/4.7=3...(7) HE22 GLN 71 - H GLY 394 lone 2 76 - 3 - HE22 GLN 71 - H GLY 94 lone 2 76 - 3 - Peak 434 from n15no.peaks (4.50, 7.78, 104.10 ppm; 5.29 A): 2 out of 8 assignments used, quality = 0.97: HA ALA 95 + H GLY 94 OK 88 100 - 88 - 6.2=63, 3.0/423=20, 2.1/1725=15, 4.9/436=9...(16) HA ALA 95 + H GLY 394 OK 73 100 - 74 - 3.0/423=18, 2.1/1725=14, 4.9/3304=10, 448/4.6=9...(18) HA LEU 87 - H GLY 394 OK 15 100 - 15 - 3.0/1174=3, 6.0/1174=1, 5.7/1179=1 HA LEU 87 - H GLY 94 OK 14 100 - 14 - 3.0/1174=3, 6.0/1174=1, 5.7/1179=1 HA PRO 38 - H GLY 394 lone 2 68 - 2 - HA PRO 38 - H GLY 94 lone 1 68 - 2 - HA GLU 41 - H GLY 394 lone 1 60 - 2 - HA GLU 41 - H GLY 94 lone 1 60 - 2 - Peak 435 from n15no.peaks (3.98, 7.78, 104.10 ppm; 3.69 A): 4 out of 28 assignments used, quality = 0.91: HA PHE 92 + H GLY 94 OK 52 93 - 56 - 6.9=15, 3.0/430=10, 3.6/438=8, 3.0/437=7...(17) HA PHE 92 + H GLY 394 OK 49 93 - 53 - 3.0/430=10, 3.6/438=8, 3.0/437=7, 3.7/432=4...(21) HA GLN 91 + H GLY 394 OK 42 98 - 42 - 3.6/430=9, 1861=8, 3220/3.6=4, 3220/2.9=4...(16) HA GLN 91 + H GLY 94 OK 37 98 - 38 - 3.6/430=9, 1861=7, 3220/3.6=4, 6.3/437=3...(13) HA ARG 46 - H GLY 394 lone 9 100 - 9 - HA ARG 46 - H GLY 94 lone 9 100 - 9 - HA GLN 59 - H GLY 394 poor 8 76 - 10 - 2.5/2213=1, 2.9/162=1 HA GLN 59 - H GLY 94 lone 7 76 - 10 - 2.5/2213=1, 2.9/162=1 HA GLN 105 - H GLY 394 lone 7 100 - 7 - 5.2/433=2, 3278/4.9=1, 3279/4.9=1 HA GLN 105 - H GLY 94 lone 7 100 - 7 - 5.2/433=2, 3278/5.0=1, 3279/5.0=1 HA PRO 112 - H GLY 394 lone 6 100 - 6 - HD2 PRO 75 - H GLY 394 lone 5 81 - 7 - HA PRO 112 - H GLY 94 lone 5 100 - 5 - HD2 PRO 75 - H GLY 94 lone 5 81 - 6 - HA GLN 71 - H GLY 394 lone 5 100 - 5 - HA GLN 71 - H GLY 94 lone 4 100 - 4 - QA GLY 121 - H GLY 394 lone 3 100 - 3 - QA GLY 121 - H GLY 94 lone 3 100 - 3 - QA GLY 106 - H GLY 394 lone 2 65 - 3 - QA GLY 106 - H GLY 94 lone 2 65 - 3 - HB3 SER 79 - H GLY 394 lone 1 87 - 2 - QA GLY 127 - H GLY 394 lone 1 97 - 1 - QA GLY 127 - H GLY 94 lone 1 97 - 1 - HB3 SER 79 - H GLY 94 lone 1 87 - 1 - HA GLN 82 - H GLY 394 lone 1 68 - 2 - HB3 SER 111 - H GLY 394 lone 1 92 - 1 - HB3 SER 111 - H GLY 94 lone 1 92 - 1 - HA GLN 82 - H GLY 94 lone 1 68 - 1 - Peak 436 from n15no.peaks (3.76, 7.78, 104.10 ppm; 2.93 A): 4 out of 14 assignments used, quality = 1.00: HA3 GLY 94 + H GLY 94 OK 97 99 - 98 - 3.0=98, 3.6/423=7, 4.4/1725=3, 4.9/434=3...(9) HA2 GLY 94 + H GLY 94 OK 72 73 - 98 - 3.0=98, 3.6/423=7, 4.4/1725=3, 4.9/434=3...(10) HA LEU 93 + H GLY 94 OK 70 96 - 74 - 3.6=55, 3.0/438=6, 2.9/1178=6, 2.9/1176=5...(17) HA LEU 93 + H GLY 394 OK 47 96 - 50 - 3.0/438=6, 2.9/1178=5, 2.9/1176=4, 944/2.9=3...(25) HA3 GLY 94 - H GLY 394 OK 44 99 - 45 - 3304=8, 3.6/423=6, 1.8/3308=6, 943/2.9=3...(22) HA2 GLY 94 - H GLY 394 OK 29 73 - 39 - 1.8/3304=7, 3.6/423=6, 3308=5, 4.4/1725=3...(19) HA LEU 62 - H GLY 394 OK 11 89 - 13 - 3.0/177=2 HA LEU 45 - H GLY 394 OK 11 100 - 10 - HA LEU 62 - H GLY 94 OK 10 89 - 12 - 3.0/177=2 HA LEU 45 - H GLY 94 OK 10 100 - 10 - HA LEU 84 - H GLY 394 lone 2 100 - 2 - HA LEU 84 - H GLY 94 lone 2 100 - 2 - HA LYS 80 - H GLY 394 lone 1 68 - 1 - HA LYS 80 - H GLY 94 lone 1 68 - 1 - Peak 437 from n15no.peaks (3.10, 7.78, 104.10 ppm; 4.63 A): 4 out of 10 assignments used, quality = 0.90: HB2 PHE 92 + H GLY 94 OK 65 100 - 65 - 8.0=20, 4.0/430=13, 444/4.6=11, 2.4/432=8...(17) HB2 PHE 92 + H GLY 394 OK 64 100 - 64 - 4.0/430=13, 4.4/438=9, 444/4.6=9, 2.4/432=8...(20) HD2 ARG 66 + H GLY 394 OK 12 97 - 12 - 444/4.6=2, 2.5/1177=1 HD2 ARG 66 + H GLY 94 OK 10 97 - 11 - 444/4.6=2, 2.5/1177=1 HA CYS 69 - H GLY 394 lone 6 90 - 6 - 2555/4.9=2 HA CYS 69 - H GLY 94 lone 5 90 - 6 - 2555/5.0=2 HB2 CYS 49 - H GLY 394 lone 5 85 - 6 - 2002/6.6=2, 444/4.6=1 HB2 CYS 49 - H GLY 94 lone 4 85 - 5 - 2002/6.9=2, 444/4.6=1 HE2 LYS 80 - H GLY 394 lone 4 85 - 4 - HE2 LYS 80 - H GLY 94 lone 3 85 - 4 - Peak 438 from n15no.peaks (7.78, 8.13, 115.07 ppm; 3.50 A): 3 out of 10 assignments used, quality = 0.94: H GLY 94 + H LEU 93 OK 75 100 - 75 - 4.6=45, 1178/4.0=6, 430/4.7=6, 1176/4.0=6...(17) H GLY 94 + H LEU 393 OK 68 100 - 68 - 422=14, 430/4.7=6, 1178/4.0=5, 437/4.3=5...(30) H ALA 61 + H LEU 393 OK 24 97 - 25 - 173=5, 2.9/1670=2, 3.0/2255=1, 7.2/1173=1...(9) H ALA 61 - H LEU 93 OK 24 97 - 24 - 173=4, 2.9/1670=2, 3.0/2255=1, 7.2/1173=1...(8) H ALA 117 - H LEU 393 poor 9 85 - 10 - 3.7/1661=2, 6.8/3923=1 H ALA 117 - H LEU 93 poor 9 85 - 10 - 3.7/1661=2, 6.8/3923=1 H VAL 77 - H LEU 393 lone 8 100 - 8 - H VAL 77 - H LEU 93 lone 8 100 - 8 - H ARG 123 - H LEU 393 lone 1 71 - 2 - H ARG 123 - H LEU 93 lone 1 71 - 2 - Peak 439 from n15no.peaks (7.62, 8.13, 115.07 ppm; 4.42 A): 4 out of 14 assignments used, quality = 0.95: H ALA 95 + H LEU 93 OK 68 97 - 69 - 7.6=20, 423/4.6=12, 3.6/3305=7, 3.6/3309=7...(22) H ALA 95 + H LEU 393 OK 65 97 - 67 - 423/4.6=10, 4.7/438=8, 449/3.6=7, 3.6/3305=7...(27) HE21 GLN 101 + H LEU 393 OK 33 100 - 33 - 1199/4.0=5, 431/4.6=4, 1865/3.0=3, 455/5.9=3...(12) HE21 GLN 101 + H LEU 93 OK 32 100 - 32 - 1199/4.0=5, 431/4.6=4, 1865/3.0=3, 455/5.9=3...(11) HE21 GLN 59 - H LEU 393 OK 29 99 - 29 - 1.7/440=3, 3241/3.6=2, 4.0/2214=2, 426/4.7=2...(13) HE21 GLN 59 - H LEU 93 OK 28 99 - 28 - 1.7/440=3, 3241/3.6=2, 4.0/2214=2, 426/4.7=2...(13) H GLY 57 - H LEU 393 OK 17 99 - 17 - 399/4.4=3, 3241/3.6=1, 399/8.1=1, 426/4.7=1...(6) H GLY 57 - H LEU 93 OK 16 99 - 17 - 399/4.5=2, 3241/3.6=1, 399/8.2=1, 426/4.7=1 HE21 GLN 64 - H LEU 393 OK 12 63 - 19 - 4.6/1175=3, 3.5/2351=3, 3.5/2339=2, 1.7/388=2...(8) HE21 GLN 64 - H LEU 93 OK 11 63 - 17 - 4.6/1175=3, 3.5/2351=2, 3.5/2339=2, 1.7/388=2...(8) H PHE 47 - H LEU 393 OK 10 68 - 15 - 6.5/441=2, 3.6/442=1, 3245/4.3=1, 672/3.6=1 H PHE 47 - H LEU 93 OK 10 68 - 15 - 6.5/441=2, 3.6/442=1, 3245/4.4=1, 672/3.6=1 H LEU 122 - H LEU 393 lone 5 81 - 6 - H LEU 122 - H LEU 93 lone 4 81 - 5 - Peak 440 from n15no.peaks (6.92, 8.13, 115.07 ppm; 3.98 A): 2 out of 12 assignments used, quality = 0.97: QD PHE 92 + H LEU 93 OK 87 100 - 87 - 4.5=67, 2.4/444=15, 4.5/421=11, 108/3.6=6...(18) QD PHE 92 + H LEU 393 OK 74 100 - 74 - 2.4/444=11, 4.5/421=10, 106=8, 129/4.7=8...(32) H LEU 96 - H LEU 393 OK 40 87 - 47 - 4.8/768=6, 1864/3.0=5, 3.6/1726=4, 4.6/439=3...(20) H LEU 96 - H LEU 93 OK 37 87 - 43 - 4.8/768=6, 3.6/1726=5, 1864/3.0=5, 4.6/439=4...(16) HE22 GLN 59 - H LEU 393 OK 25 100 - 25 - 1.7/439=3, 4.0/2214=2, 3248/4.3=2, 3239/3.6=2...(11) HE22 GLN 59 - H LEU 93 OK 24 100 - 24 - 1.7/439=3, 4.0/2214=2, 3248/4.4=2, 3239/3.6=2...(11) HZ PHE 92 - H LEU 93 OK 24 71 - 33 - 8.2=11, 5.8/444=6, 3.8/106=5, 2.2/132=4...(8) HZ PHE 92 - H LEU 393 OK 19 71 - 27 - 3.8/106=5, 5.8/444=4, 2.2/132=4, 8.2/421=3...(11) H PHE 50 - H LEU 393 poor 8 78 - 10 - 771/3.6=2, 4.6/80=2 H PHE 50 - H LEU 93 poor 8 78 - 10 - 771/3.6=2, 4.6/80=2 HE22 GLN 107 - H LEU 393 lone 3 89 - 3 - HE22 GLN 107 - H LEU 93 lone 3 89 - 3 - Peak 441 from n15no.peaks (7.37, 8.13, 115.07 ppm; 4.87 A): 4 out of 12 assignments used, quality = 0.70: QE PHE 47 + H LEU 393 OK 29 100 - 29 - 425/4.7=4, 314/6.4=4, 308/4.3=3, 95/3.0=3...(10) QE PHE 47 + H LEU 93 OK 29 100 - 29 - 425/4.7=4, 314/6.3=4, 308/4.4=3, 95/3.0=3...(9) H GLU 67 + H LEU 393 OK 23 81 - 28 - 6.9/764=4, 4.6/208=3, 425/4.7=2, 7.4/2399=2...(13) H GLU 67 + H LEU 93 OK 22 81 - 27 - 6.9/764=4, 4.6/208=3, 425/4.7=2, 7.4/2399=2...(13) H TRP 72 - H LEU 393 poor 10 81 - 12 - 7.3/1173=2, 7.3/768=2, 247/4.3=1, 425/4.7=1 H TRP 72 - H LEU 93 poor 10 81 - 12 - 7.3/1173=2, 7.3/768=2, 425/4.7=1 HZ2 TRP 72 - H LEU 393 lone 8 100 - 8 - 425/4.7=2 HZ2 TRP 72 - H LEU 93 lone 8 100 - 8 - 425/4.7=1 H ILE 100 - H LEU 393 lone 8 100 - 8 - H ILE 100 - H LEU 93 lone 8 100 - 8 - H ARG 103 - H LEU 393 lone 5 97 - 6 - H ARG 103 - H LEU 93 lone 5 97 - 5 - Peak 442 from n15no.peaks (3.98, 8.13, 115.07 ppm; 3.85 A): 4 out of 28 assignments used, quality = 0.99: HA PHE 92 + H LEU 93 OK 93 93 - 100 - 3.6=100 HA PHE 92 + H LEU 393 OK 61 93 - 66 - 3.0/421=15, 3.0/444=9, 3243/4.7=7, 3242=6...(25) HA GLN 91 + H LEU 393 OK 48 98 - 49 - 3.6/421=12, 3220/3.0=5, 1861/4.6=4, 1863=4...(21) HA GLN 91 + H LEU 93 OK 48 98 - 49 - 6.9=18, 3.6/421=14, 3220/3.0=5, 6.3/444=4...(13) HA ARG 46 - H LEU 393 OK 18 100 - 18 - 51/4.0=1, 3.0/126=1, 5.4/443=1, 7.8/441=1...(6) HA ARG 46 - H LEU 93 OK 18 100 - 18 - 51/4.0=1, 3.0/126=1, 5.4/443=1, 7.8/441=1 HA GLN 59 - H LEU 393 OK 14 76 - 18 - 2.9/161=2, 2.5/2214=2, 2215=2 HA GLN 59 - H LEU 93 OK 14 76 - 18 - 2.9/161=2, 2.5/2214=2, 2215=2 HA PRO 112 - H LEU 393 OK 11 100 - 11 - HA PRO 112 - H LEU 93 OK 11 100 - 11 - HA GLN 71 - H LEU 393 lone 10 100 - 10 - 3.6/441=1 HA GLN 71 - H LEU 93 lone 10 100 - 10 - 3.6/441=1 HD2 PRO 75 - H LEU 393 poor 9 81 - 11 - 2.2/764=2 HD2 PRO 75 - H LEU 93 poor 8 81 - 10 - 2.2/764=2 HA GLN 105 - H LEU 393 lone 7 100 - 7 - 3278/4.7=1, 3279/4.7=1 HA GLN 105 - H LEU 93 lone 7 100 - 7 - 3278/4.7=1, 3279/4.7=1 QA GLY 121 - H LEU 393 lone 5 100 - 5 - QA GLY 121 - H LEU 93 lone 5 100 - 5 - QA GLY 106 - H LEU 93 lone 2 65 - 3 - QA GLY 106 - H LEU 393 lone 2 65 - 3 - QA GLY 127 - H LEU 393 lone 2 97 - 2 - QA GLY 127 - H LEU 93 lone 2 97 - 2 - HA GLN 82 - H LEU 393 lone 2 68 - 3 - HA GLN 82 - H LEU 93 lone 2 68 - 3 - HB3 SER 111 - H LEU 393 lone 2 92 - 2 - HB3 SER 111 - H LEU 93 lone 2 92 - 2 - HB3 SER 79 - H LEU 393 lone 2 87 - 2 - HB3 SER 79 - H LEU 93 lone 2 87 - 2 - Peak 443 from n15no.peaks (3.75, 8.13, 115.07 ppm; 3.58 A): 4 out of 10 assignments used, quality = 1.00: HA LEU 93 + H LEU 93 OK 100 100 - 100 - 3.0=100 HA LEU 93 + H LEU 393 OK 69 100 - 70 - 1867=8, 3.6/438=7, 2.9/3282=7, 2.9/3281=6...(32) HA3 GLY 94 + H LEU 93 OK 54 99 - 55 - 5.9=22, 3.0/438=9, 1.8/3309=6, 3.6/439=4...(15) HA3 GLY 94 + H LEU 393 OK 54 99 - 55 - 3.0/438=8, 3305=5, 3304/4.6=5, 1.8/3309=5...(26) HA LEU 45 - H LEU 393 OK 23 95 - 24 - 3.0/1870=2, 1957=2, 392/4.0=1, 871/4.0=1...(7) HA LEU 45 - H LEU 93 OK 22 95 - 23 - 3.0/1870=2, 1957=2, 392/4.0=1, 871/4.0=1...(7) HA LEU 84 - H LEU 393 lone 4 95 - 4 - HA LEU 84 - H LEU 93 lone 4 95 - 4 - HD3 PRO 126 - H LEU 393 lone 1 87 - 1 - HD3 PRO 126 - H LEU 93 lone 1 87 - 1 - Peak 444 from n15no.peaks (3.09, 8.13, 115.07 ppm; 3.56 A): 4 out of 12 assignments used, quality = 0.90: HB2 PHE 92 + H LEU 93 OK 71 98 - 72 - 4.4=54, 4.0/421=10, 2.4/440=7, 437/4.6=5...(14) HB2 PHE 92 + H LEU 393 OK 54 98 - 55 - 4.0/421=9, 3250/4.7=6, 3249=6, 384/3.6=6...(20) HD2 ARG 66 + H LEU 393 OK 13 100 - 13 - 384/3.6=1, 141/4.4=1, 8.8/764=1, 429/4.7=1...(6) HD2 ARG 66 + H LEU 93 OK 13 100 - 13 - 384/3.6=1, 141/4.5=1, 429/4.7=1, 8.8/764=1 HB2 CYS 49 - H LEU 393 lone 7 96 - 8 - 2002/3.6=2 HB2 CYS 49 - H LEU 93 lone 7 96 - 7 - 2002/3.6=2 HA CYS 69 - H LEU 93 lone 4 76 - 5 - 2555/4.7=1 HA CYS 69 - H LEU 393 lone 4 76 - 5 - 2555/4.7=1 HE2 LYS 80 - H LEU 393 lone 3 96 - 3 - HE2 LYS 80 - H LEU 93 lone 3 96 - 3 - HD2 ARG 78 - H LEU 393 lone 1 57 - 1 - HD2 ARG 78 - H LEU 93 lone 1 57 - 1 - Peak 445 from n15no.peaks (6.93, 7.61, 121.42 ppm; 3.21 A): 4 out of 6 assignments used, quality = 0.91: H LEU 96 + H ALA 95 OK 57 100 - 57 - 4.6=35, 3.6/1111=12, 4.8/1112=5, 4.8/1113=4...(11) H LEU 96 + H ALA 395 OK 53 100 - 53 - 452=11, 3.6/1111=6, 459/3.0=6, 3.6/448=6...(21) QD PHE 92 + H ALA 395 OK 34 93 - 37 - 3.7/449=4, 1721/2.9=3, ~160=3, 432/4.6=2...(18) QD PHE 92 + H ALA 95 OK 30 93 - 32 - 3.7/449=3, 1721/2.9=3, ~160=3, 153/6.8=2...(14) HE22 GLN 59 - H ALA 395 lone 8 87 - 9 - HE22 GLN 59 - H ALA 95 lone 8 87 - 9 - Peak 446 from n15no.peaks (6.44, 7.61, 121.42 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.75: HE22 GLN 91 + H ALA 395 OK 51 100 - 51 - 1719/2.9=21, ~1064=9, ~416=8, 1.7/447=6...(10) HE22 GLN 91 + H ALA 95 OK 50 100 - 50 - 1719/2.9=21, ~1064=9, ~416=8, 1.7/447=6...(11) Peak 447 from n15no.peaks (6.70, 7.61, 121.42 ppm; 4.76 A): 6 out of 8 assignments used, quality = 0.93: HE22 GLN 101 + H ALA 395 OK 48 96 - 50 - 3302/3.6=10, 3306/3.6=10, 1720/2.9=7, 433/4.6=6...(16) HE22 GLN 101 + H ALA 95 OK 47 96 - 49 - 3302/3.6=10, 3306/3.6=10, 1720/2.9=7, 433/4.7=6...(15) HE21 GLN 91 + H ALA 395 OK 31 60 - 52 - 1.7/446=18, ~1719=14, 1720/2.9=8, ~1162=7...(11) HE21 GLN 91 + H ALA 95 OK 30 60 - 51 - 1.7/446=18, ~1719=14, 1720/2.9=8, ~1162=7...(10) HE22 GLN 105 + H ALA 395 OK 29 99 - 29 - 521/3.6=5, 1720/2.9=5, 1231/7.5=4, 433/4.6=4...(7) HE22 GLN 105 + H ALA 95 OK 27 99 - 28 - 521/3.6=5, 1720/2.9=4, 1231/7.8=4, 433/4.7=4...(7) HE22 GLN 71 - H ALA 395 lone 2 76 - 3 - HE22 GLN 71 - H ALA 95 lone 2 76 - 3 - Peak 448 from n15no.peaks (4.51, 7.61, 121.42 ppm; 3.38 A): 2 out of 8 assignments used, quality = 0.97: HA ALA 95 + H ALA 95 OK 95 95 - 100 - 3.0=100 HA ALA 95 + H ALA 395 OK 43 95 - 46 - 2.1/1111=10, 400/2.9=8, 3.6/445=6, ~400=4...(15) HA LEU 87 - H ALA 395 lone 4 92 - 4 - HA LEU 87 - H ALA 95 lone 4 92 - 4 - HA PRO 38 - H ALA 395 lone 2 97 - 2 - HA PRO 38 - H ALA 95 lone 2 97 - 2 - HA CYS 49 - H ALA 395 lone 1 85 - 1 - HA CYS 49 - H ALA 95 lone 1 85 - 1 - Peak 449 from n15no.peaks (3.99, 7.61, 121.42 ppm; 3.86 A): 4 out of 24 assignments used, quality = 0.82: HA PHE 92 + H ALA 395 OK 44 99 - 44 - 3232/2.9=6, 3241=6, ~1728=5, 3.7/445=5...(16) HA PHE 92 + H ALA 95 OK 41 99 - 41 - 3232/2.9=6, 3241=5, ~1728=5, 3.7/445=5...(15) HA GLN 91 + H ALA 395 OK 27 89 - 31 - 5.7/446=6, 1860=4, 3.6/426=4, 1861/4.6=4...(11) HA GLN 91 + H ALA 95 OK 25 89 - 28 - 5.7/446=5, 3.6/426=4, 1860=4, 1861/4.7=3...(10) HD2 PRO 75 - H ALA 395 lone 9 95 - 10 - 1.8/1115=6 HD2 PRO 75 - H ALA 95 lone 9 95 - 10 - 1.8/1115=6 HA ILE 100 - H ALA 395 lone 5 73 - 7 - 5.3/3523=1, 3.2/1675=1 HA ILE 100 - H ALA 95 lone 5 73 - 7 - 5.3/3523=1, 3.2/1675=1 HA GLN 105 - H ALA 395 lone 4 95 - 4 - 5.2/447=2 HA GLN 71 - H ALA 395 lone 4 99 - 4 - HA GLN 105 - H ALA 95 lone 4 95 - 4 - 5.2/447=2 HA GLN 71 - H ALA 95 lone 4 99 - 4 - HA ARG 46 - H ALA 395 lone 4 99 - 4 - HA ARG 46 - H ALA 95 lone 3 99 - 3 - HA PRO 112 - H ALA 395 lone 3 99 - 3 - HA PRO 112 - H ALA 95 lone 3 99 - 3 - HB3 SER 79 - H ALA 395 lone 2 97 - 2 - HB3 SER 79 - H ALA 95 lone 2 97 - 2 - QA GLY 121 - H ALA 395 lone 2 97 - 2 - QA GLY 121 - H ALA 95 lone 2 97 - 2 - HB3 SER 111 - H ALA 395 lone 1 99 - 1 - HB3 SER 111 - H ALA 95 lone 1 99 - 1 - QA GLY 127 - H ALA 395 lone 1 85 - 1 - QA GLY 127 - H ALA 95 lone 1 85 - 1 - Peak 450 from n15no.peaks (3.76, 7.61, 121.42 ppm; 3.34 A): 3 out of 14 assignments used, quality = 0.98: HA3 GLY 94 + H ALA 95 OK 89 99 - 89 - 3.6=82, 3.0/423=11, 4.4/1111=10, ~434=3...(11) HA2 GLY 94 + H ALA 95 OK 65 73 - 89 - 3.6=82, 3.0/423=11, 4.4/1111=10, ~434=3...(10) HA3 GLY 94 + H ALA 395 OK 48 99 - 49 - 3.0/423=10, 3303=6, 4.4/1111=5, 1.8/3307=5...(17) HA LEU 93 - H ALA 395 OK 43 96 - 45 - 3.6/423=8, 3274/2.9=4, 3.0/439=3, 944/3.6=3...(20) HA LEU 93 - H ALA 95 OK 42 96 - 44 - 7.0=11, 3.6/423=9, 3274/2.9=4, 944/3.6=4...(14) HA2 GLY 94 - H ALA 395 OK 33 73 - 45 - 3.0/423=10, 4.4/1111=5, 1.8/3303=5, 4.9/448=4...(16) HA LEU 45 - H ALA 395 lone 7 100 - 7 - HA LEU 45 - H ALA 95 lone 7 100 - 7 - HA LEU 62 - H ALA 395 lone 6 89 - 6 - HA LEU 62 - H ALA 95 lone 5 89 - 6 - HA LEU 84 - H ALA 395 lone 2 100 - 2 - HA LEU 84 - H ALA 95 lone 2 100 - 2 - HA LYS 80 - H ALA 395 lone 2 68 - 2 - HA LYS 80 - H ALA 95 lone 2 68 - 2 - Peak 451 from n15no.peaks (3.95, 8.51, 120.96 ppm; 3.54 A): 2 out of 48 assignments used, quality = 0.97: HA LEU 89 + H LEU 89 OK 93 93 - 100 - 3.0=100 HA LEU 89 + H LEU 389 OK 50 93 - 54 - 3191=6, 2.9/1131=5, 3.6/404=5, 2.9/3189=5...(22) HA ALA 115 - H LEU 389 OK 17 95 - 18 - 2.9/565=2, 2.1/1691=2, 3894=1, 3883/4.3=1 HA ALA 115 - H LEU 89 OK 16 95 - 17 - 2.9/565=2, 2.1/1691=2, 3894=1, 3883/4.3=1 HA GLN 59 - H LEU 89 OK 15 99 - 15 - 4.0/1129=2, 2209=2, 2.5/2211=1, 2216/4.6=1 HA GLN 59 - H LEU 389 OK 15 99 - 15 - 4.0/1129=2, 2209=2, 2.5/2211=1, 2216/4.6=1 HA ALA 116 - H LEU 389 OK 12 71 - 18 - 3.6/533=2, 2.1/1662=2, 3894=1, 3883/4.3=1 HA ALA 116 - H LEU 89 OK 12 71 - 17 - 3.6/533=2, 2.1/1662=2, 3894=1, 366/4.0=1 HA GLN 91 - H LEU 89 OK 12 83 - 14 - 8.9=6, 6.3/404=3, 3219/4.8=1 HA GLN 91 - H LEU 389 poor 9 83 - 11 - 6.3/404=2, 1861/4.6=1, 1862/7.9=1 HA LEU 89 - H GLN 401 lone 8 77 - 10 - 3191=1 HA LEU 89 - H GLN 101 lone 7 77 - 9 - 3191=1 HA GLN 59 - H GLN 101 lone 7 86 - 8 - 4.0/1129=1, 2209=1 HA GLN 59 - H GLN 401 lone 7 86 - 8 - 4.0/1129=1, 2209=1 QA GLY 106 - H GLN 401 lone 7 87 - 8 - ~3525=2, 2.5/467=1 QA GLY 106 - H GLN 101 lone 7 87 - 8 - ~3525=2, 2.5/467=1 HA GLN 105 - H GLN 401 poor 6 58 - 10 - ~516=3, 3.6/467=1 HA GLN 105 - H GLN 101 poor 6 58 - 10 - ~516=3, 3.6/467=1 HA ALA 115 - H GLN 401 lone 4 78 - 5 - 2.1/1691=1 HA ALA 115 - H GLN 101 lone 4 78 - 5 - 2.1/1691=1 HA GLN 82 - H LEU 389 lone 4 100 - 4 - HA GLN 82 - H LEU 89 lone 4 100 - 4 - QD PRO 38 - H LEU 389 lone 4 78 - 4 - QD PRO 38 - H LEU 89 lone 3 78 - 4 - HA ALA 116 - H GLN 401 lone 3 56 - 5 - QA GLY 106 - H LEU 389 lone 3 100 - 3 - HA ALA 116 - H GLN 101 lone 3 56 - 5 - QA GLY 106 - H LEU 89 lone 3 100 - 3 - HA GLN 91 - H GLN 401 lone 2 66 - 4 - HA GLN 91 - H GLN 101 lone 2 66 - 4 - HA GLN 71 - H LEU 389 lone 2 60 - 3 - HA GLN 71 - H LEU 89 lone 2 60 - 3 - QA GLY 121 - H GLN 401 lone 2 51 - 4 - QA GLY 121 - H GLN 101 lone 2 51 - 3 - HA GLN 105 - H LEU 389 lone 1 73 - 2 - HA GLN 105 - H LEU 89 lone 1 73 - 1 - QA GLY 127 - H LEU 389 lone 1 87 - 1 - HA GLN 71 - H GLN 401 lone 1 46 - 2 - QA GLY 127 - H LEU 89 lone 1 87 - 1 - QA GLY 127 - H GLN 401 lone 1 70 - 1 - HA GLN 71 - H GLN 101 lone 1 46 - 2 - QA GLY 127 - H GLN 101 lone 1 70 - 1 - QA GLY 121 - H LEU 89 lone 1 65 - 1 - QA GLY 121 - H LEU 389 lone 1 65 - 1 - HA GLN 82 - H GLN 101 lone 1 87 - 1 - HA GLN 82 - H GLN 401 lone 1 87 - 1 - QD PRO 38 - H GLN 401 lone 0 62 - 1 - QD PRO 38 - H GLN 101 lone 0 62 - 1 - Peak 452 from n15no.peaks (7.62, 6.93, 119.17 ppm; 3.34 A): 4 out of 10 assignments used, quality = 0.93: H ALA 95 + H LEU 96 OK 62 100 - 62 - 4.6=39, 1111/3.6=14, 1112/4.8=5, 1113/4.8=4...(12) H ALA 95 + H LEU 396 OK 58 100 - 58 - 445=14, 1111/3.6=7, 3.0/459=6, 448/3.6=6...(21) HE21 GLN 101 + H LEU 396 OK 37 100 - 37 - 1202/4.6=5, 5.8/462=4, 1201/4.6=4, 1198/3.8=4...(13) HE21 GLN 101 + H LEU 96 OK 35 100 - 35 - 1202/4.8=5, 5.8/462=4, 1198/3.8=4, 1201/4.8=4...(13) HE21 GLN 59 - H LEU 396 OK 17 100 - 16 - 168=3, 849/3.8=3, 851/3.8=2, 1724/3.6=1 HE21 GLN 59 - H LEU 96 OK 16 100 - 16 - 168=3, 849/3.8=3, 851/3.8=2 H GLY 57 - H LEU 396 lone 7 100 - 7 - 4.8/2162=1 H GLY 57 - H LEU 96 lone 6 100 - 6 - 4.8/2162=1 H LEU 122 - H LEU 396 lone 3 63 - 5 - H LEU 122 - H LEU 96 lone 3 63 - 4 - Peak 453 from n15no.peaks (9.55, 8.50, 120.82 ppm; 4.81 A): 4 out of 4 assignments used, quality = 0.94: H GLU 99 + H GLN 401 OK 71 100 - 71 - 466=11, 3.6/3438=10, 224/4.6=9, 3.0/2032=9...(28) H GLU 99 + H GLN 101 OK 70 100 - 70 - 7.7=25, 224/4.7=11, 3.0/2032=9, 3.6/3438=9...(24) H GLU 99 + H LEU 389 OK 17 87 - 20 - 466=3, 3.6/3438=2, 6.6/1677=2, 3.0/2032=2...(8) H GLU 99 + H LEU 89 OK 17 87 - 20 - 466=3, 3.6/3438=2, 6.6/1677=2, 3.0/2032=2...(8) Peak 454 from n15no.peaks (7.37, 8.50, 120.82 ppm; 2.99 A): 4 out of 24 assignments used, quality = 0.91: H ILE 100 + H GLN 101 OK 56 100 - 56 - 4.7=27, 3.0/474=6, 4.0/3494=4, 244/2.9=4...(17) H ILE 100 + H GLN 401 OK 52 100 - 53 - 231=8, 244/3.0=4, 3.0/474=4, 4.6/453=3...(24) H ARG 103 + H GLN 401 OK 36 97 - 37 - 231=5, 4.6/467=4, 244/3.0=3, 3.7/1793=3...(17) H ARG 103 + H GLN 101 OK 31 97 - 32 - 7.8=6, 4.6/467=4, 244/2.9=3, 3.7/1793=3...(11) QE PHE 47 - H LEU 389 OK 19 87 - 22 - 95/3.6=6, 316/4.3=5, 93/3.0=2, 315/4.0=2...(7) QE PHE 47 - H LEU 89 OK 18 87 - 21 - 95/3.6=6, 316/4.3=5, 93/3.0=2, 315/4.0=2...(7) H ILE 100 - H LEU 389 OK 12 86 - 14 - 231=2, 4.0/1677=1, 4.0/3494=1, 3.0/3498=1 H ILE 100 - H LEU 89 OK 12 86 - 14 - 231=2, 4.0/1677=1, 4.0/3494=1, 3.0/3498=1 HZ2 TRP 72 - H LEU 389 OK 11 87 - 13 - 121/6.9=2, 3154/3.6=1, 193/4.3=1, 191/4.0=1 HZ2 TRP 72 - H LEU 89 poor 10 87 - 11 - 121/6.4=2, 3154/3.6=1, 191/4.0=1, 193/4.3=1 QE PHE 47 - H GLN 401 lone 8 100 - 8 - HZ2 TRP 72 - H GLN 401 lone 7 100 - 7 - QE PHE 47 - H GLN 101 lone 7 100 - 7 - H GLU 67 - H LEU 389 poor 7 64 - 11 - 3164/4.3=1, 402/4.6=1 HZ2 TRP 72 - H GLN 101 lone 7 100 - 7 - H TRP 72 - H GLN 401 lone 6 81 - 8 - 231=1 H GLU 67 - H LEU 89 lone 6 64 - 10 - 3164/4.3=1 H TRP 72 - H GLN 101 lone 6 81 - 7 - H ARG 103 - H LEU 389 lone 6 82 - 7 - 231=1 H GLU 67 - H GLN 401 lone 5 81 - 7 - H ARG 103 - H LEU 89 lone 5 82 - 6 - H GLU 67 - H GLN 101 lone 5 81 - 6 - H TRP 72 - H LEU 389 lone 2 64 - 3 - H TRP 72 - H LEU 89 lone 2 64 - 3 - Peak 455 from n15no.peaks (3.77, 7.62, 112.44 ppm; 3.56 A): 8 out of 20 assignments used, quality = 0.93: HA3 GLY 94 + HE21 GLN 401 OK 40 92 - 44 - 3302/1.7=8, ~3306=6, 3303=6, 1.8/3307=5...(14) HA3 GLY 94 + HE21 GLN 101 OK 40 92 - 43 - 3302/1.7=8, ~3306=6, 3303=6, 1.8/3307=5...(14) HA2 GLY 94 + HE21 GLN 401 OK 39 90 - 43 - 3306/1.7=8, ~3302=7, 3307=6, 1.8/3303=5...(14) HA2 GLY 94 + HE21 GLN 101 OK 38 90 - 43 - 3306/1.7=7, ~3302=7, 3307=6, 1.8/3303=5...(14) HA LEU 93 + HE21 GLN 401 OK 22 83 - 27 - 3.6/431=4, 2.9/1199=3, 456/1.7=3, 5.3/3303=2...(10) HA LEU 93 + HE21 GLN 101 OK 22 83 - 26 - 3.6/431=4, 2.9/1199=3, 456/1.7=3, 5.3/3303=2...(10) HA VAL 104 + HE21 GLN 401 OK 11 71 - 16 - ~3596=2, 3.0/1197=2, 456/1.7=1, 451/4.6=1 HA VAL 104 + HE21 GLN 101 OK 11 71 - 15 - ~3596=2, 3.0/1197=2, 456/1.7=1, 451/4.6=1...(6) HA LEU 45 - HE21 GLN 401 lone 4 98 - 4 - ~1207=1, 3.0/1199=1 HA LEU 45 - HE21 GLN 101 lone 4 98 - 4 - ~1207=1, 3.0/1199=1 HA LEU 62 - HE21 GLN 401 lone 4 98 - 4 - 4.3/1199=1 HA LEU 62 - HE21 GLN 101 lone 4 98 - 4 - 4.3/1199=1 HA GLU 113 - HE21 GLN 401 lone 2 68 - 2 - HA ARG 66 - HE21 GLN 401 lone 2 63 - 3 - HA GLU 113 - HE21 GLN 101 lone 2 68 - 2 - HA ARG 66 - HE21 GLN 101 lone 1 63 - 2 - HA LEU 84 - HE21 GLN 101 lone 1 98 - 1 - HA LEU 84 - HE21 GLN 401 lone 1 98 - 1 - HA LYS 80 - HE21 GLN 401 lone 1 87 - 1 - HA LYS 80 - HE21 GLN 101 lone 1 87 - 1 - Peak 456 from n15no.peaks (3.77, 6.71, 112.45 ppm; 3.73 A): 8 out of 20 assignments used, quality = 0.94: HA3 GLY 94 + HE22 GLN 401 OK 41 92 - 45 - 3302=10, 1.8/3306=9, 455/1.7=6, 3.0/433=5...(12) HA3 GLY 94 + HE22 GLN 101 OK 40 92 - 44 - 3302=10, 1.8/3306=9, 455/1.7=6, 3.0/433=5...(12) HA2 GLY 94 + HE22 GLN 401 OK 40 90 - 45 - 1.8/3302=10, 3306=9, 455/1.7=6, 3.0/433=5...(12) HA2 GLY 94 + HE22 GLN 101 OK 40 90 - 44 - 1.8/3302=10, 3306=9, 455/1.7=6, 3.0/433=5...(12) HA LEU 93 + HE22 GLN 401 OK 22 83 - 27 - 5.3/3302=5, 5.3/3306=5, 3.6/433=4, 455/1.7=3...(8) HA LEU 93 + HE22 GLN 101 OK 22 83 - 26 - 5.3/3302=5, 5.3/3306=5, 3.6/433=4, 455/1.7=3...(8) HA VAL 104 + HE22 GLN 401 OK 11 71 - 16 - ~3596=3, 455/1.7=2, 451/4.6=1, 5.4/478=1...(6) HA VAL 104 + HE22 GLN 101 OK 11 71 - 16 - ~3596=3, 455/1.7=2, 451/4.6=1, 3586/7.7=1...(6) HA LEU 45 - HE22 GLN 401 lone 5 98 - 5 - 3.0/1207=2 HA LEU 45 - HE22 GLN 101 lone 5 98 - 5 - 3.0/1207=2 HA LEU 62 - HE22 GLN 401 lone 4 98 - 4 - 4.3/1207=2 HA LEU 62 - HE22 GLN 101 lone 4 98 - 4 - 4.3/1207=2 HA ARG 66 - HE22 GLN 401 lone 2 63 - 3 - HA GLU 113 - HE22 GLN 401 lone 2 68 - 3 - 7.4/1207=1 HA ARG 66 - HE22 GLN 101 lone 2 63 - 3 - HA GLU 113 - HE22 GLN 101 lone 2 68 - 3 - 7.4/1207=1 HA LEU 84 - HE22 GLN 101 lone 1 98 - 1 - HA LEU 84 - HE22 GLN 401 lone 1 98 - 1 - HA LYS 80 - HE22 GLN 401 lone 1 87 - 1 - HA LYS 80 - HE22 GLN 101 lone 1 87 - 1 - Peak 457 from n15no.peaks (8.50, 8.08, 118.45 ppm; 3.67 A): 2 out of 12 assignments used, quality = 0.93: H GLN 101 + H ALA 102 OK 75 100 - 76 - 4.5=53, 4.1/3533=8, 5.8/1210=8, 4.1/3530=7...(17) H GLN 101 + H ALA 402 OK 70 100 - 70 - 467=16, 2.9/485=10, 471/3.6=9, 4.1/3530=6...(27) H LEU 89 - H ALA 402 OK 16 99 - 16 - 467=3, 471/3.6=2, 1793/2.9=1, 3531/4.3=1 H LEU 89 - H ALA 102 OK 15 99 - 15 - 467=3, 471/3.6=2, 1793/2.9=1 H LEU 68 - H ALA 402 OK 12 97 - 12 - 974/4.3=1, 1793/2.9=1, 3524/3.6=1 H LEU 68 - H ALA 102 OK 11 97 - 11 - 974/4.6=1, 1793/2.9=1, 3524/3.6=1 H ALA 116 - H ALA 402 lone 9 100 - 9 - 3524/3.6=1 H GLN 59 - H ALA 402 lone 9 96 - 9 - 3524/3.6=1 H GLN 59 - H ALA 102 lone 8 96 - 9 - H ALA 116 - H ALA 102 lone 8 100 - 8 - H GLY 127 - H ALA 402 lone 4 96 - 4 - H GLY 127 - H ALA 102 lone 4 96 - 4 - Peak 458 from n15no.peaks (7.36, 8.08, 118.45 ppm; 3.32 A): 4 out of 12 assignments used, quality = 0.95: H ARG 103 + H ALA 102 OK 61 100 - 61 - 4.6=37, 3.7/1210=14, 244/3.6=4, ~3558=3...(13) H ILE 100 + H ALA 402 OK 52 100 - 52 - 230=9, 4.7/467=5, 244/3.6=4, 3.6/2033=4...(23) H ARG 103 + H ALA 402 OK 47 100 - 48 - 230=8, 3.7/1210=6, 3.6/1593=5, 242/2.9=5...(18) H ILE 100 + H ALA 102 OK 44 100 - 44 - 230=7, 4.7/467=5, 244/3.6=4, 3.0/3497=4...(17) QE PHE 47 - H ALA 402 lone 8 98 - 8 - H TRP 72 - H ALA 402 lone 8 93 - 9 - 230=1 QE PHE 47 - H ALA 102 lone 8 98 - 8 - H TRP 72 - H ALA 102 lone 8 93 - 8 - 230=1 HZ2 TRP 72 - H ALA 402 lone 7 100 - 7 - HZ2 TRP 72 - H ALA 102 lone 6 100 - 6 - H GLU 67 - H ALA 402 lone 4 63 - 6 - H GLU 67 - H ALA 102 lone 3 63 - 5 - Peak 459 from n15no.peaks (4.50, 6.93, 119.17 ppm; 4.18 A): 2 out of 8 assignments used, quality = 1.00: HA ALA 95 + H LEU 96 OK 100 100 - 100 - 3.6=100 HA ALA 95 + H LEU 396 OK 59 100 - 59 - 3.0/445=11, 2.1/1721=10, 400/3.6=9, 6.4/1189=7...(18) HA LEU 87 - H LEU 396 lone 5 100 - 5 - 400/3.6=1 HA LEU 87 - H LEU 96 lone 5 100 - 5 - 400/3.6=1 HA PRO 38 - H LEU 396 lone 3 68 - 5 - HA PRO 38 - H LEU 96 lone 3 68 - 5 - HA GLU 41 - H LEU 396 lone 2 60 - 4 - 4.8/1182=2 HA GLU 41 - H LEU 96 lone 2 60 - 4 - 4.8/1182=2 Peak 460 from n15no.peaks (4.06, 6.93, 119.17 ppm; 3.93 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 96 + H LEU 96 OK 99 99 - 100 - 3.0=100 HA LEU 96 + H LEU 396 OK 78 99 - 78 - 3.8/1189=13, 3.7/1185=10, 3.8/1188=10, 3312/4.6=10...(27) HA3 GLY 39 - H LEU 396 OK 16 100 - 16 - 1500/5.9=4, 5.5/1182=2, 3383/4.8=1, 914/3.8=1 HA3 GLY 39 - H LEU 96 OK 16 100 - 16 - 1500/5.9=4, 5.5/1182=2, 3383/4.8=1, 914/3.8=1 HA LEU 68 - H LEU 396 OK 14 99 - 14 - 914/3.8=1, 3.9/2509=1, 903/3.8=1 HA LEU 68 - H LEU 96 OK 13 99 - 13 - 914/3.8=1, 3.9/2509=1, 903/3.8=1 HA GLU 90 - H LEU 396 lone 7 76 - 9 - 1716/3.6=1 HA GLU 90 - H LEU 96 lone 7 76 - 9 - 1716/3.6=1 HA GLU 85 - H LEU 396 lone 6 95 - 7 - 3032/3.8=1 HA GLU 85 - H LEU 96 lone 6 95 - 6 - 3032/3.8=1 HA ALA 43 - H LEU 396 lone 6 95 - 6 - HA ALA 43 - H LEU 96 lone 5 95 - 6 - HA ALA 42 - H LEU 396 lone 5 100 - 5 - HA ALA 42 - H LEU 96 lone 5 100 - 5 - HA GLU 114 - H LEU 396 lone 5 65 - 7 - 5.0/1687=1 HA GLU 114 - H LEU 96 lone 5 65 - 7 - 5.0/1687=1 Peak 461 from n15no.peaks (3.77, 6.93, 119.17 ppm; 3.92 A): 5 out of 20 assignments used, quality = 0.96: HA3 GLY 94 + H LEU 96 OK 51 92 - 55 - 6.5=22, 4.4/1721=10, 3.6/445=9, 3.0/432=5...(16) HA2 GLY 94 + H LEU 96 OK 50 90 - 55 - 6.5=22, 4.4/1721=10, 3.6/445=9, 3.0/432=5...(16) HA3 GLY 94 + H LEU 396 OK 45 92 - 49 - 3.6/445=8, 4.9/459=6, 4.4/1721=5, 3.0/432=5...(22) HA2 GLY 94 + H LEU 396 OK 44 90 - 49 - 3.6/445=8, 4.9/459=6, 4.4/1721=5, 3.0/432=5...(23) HA LEU 93 + H LEU 396 OK 43 83 - 52 - 3261/4.6=7, 3260/4.6=7, 1864=6, 3.6/432=5...(22) HA LEU 93 - H LEU 96 OK 39 83 - 47 - 3261/4.8=6, 3260/4.8=6, 1864=6, 3.6/432=5...(15) HA LEU 62 - H LEU 396 OK 15 98 - 15 - 3.0/186=2, 1852=1, ~3369=1, 4.6/1185=1 HA LEU 62 - H LEU 96 OK 15 98 - 15 - 3.0/186=2, 1852=1, ~3369=1, 4.3/2298=1 HA VAL 104 - H LEU 396 OK 12 71 - 17 - 2.3/3579=4, 3590/4.6=4, 3340/3.8=2, 3336/3.8=1 HA VAL 104 - H LEU 96 OK 12 71 - 17 - 2.3/3579=4, 3590/4.8=4, 3340/3.8=2, 3336/3.8=1 HA ARG 66 - H LEU 396 poor 10 63 - 16 - 2.5/1185=3, 5.4/2385=2, 6.3/2402=2, 6.3/2395=1 HA ARG 66 - H LEU 96 poor 9 63 - 15 - 2.5/1185=2, 5.4/2385=2, 6.3/2402=1, 6.3/2395=1 HA LEU 45 - H LEU 396 lone 8 98 - 8 - HA LEU 45 - H LEU 96 lone 8 98 - 8 - HA LYS 80 - H LEU 396 lone 4 87 - 4 - HA LYS 80 - H LEU 96 lone 3 87 - 4 - HA GLU 113 - H LEU 396 lone 3 68 - 4 - HA GLU 113 - H LEU 96 lone 3 68 - 4 - HA LEU 84 - H LEU 396 lone 3 98 - 3 - HA LEU 84 - H LEU 96 lone 3 98 - 3 - Peak 462 from n15no.peaks (3.56, 6.93, 119.17 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.93: HA GLN 101 + H LEU 396 OK 75 100 - 75 - 3331/4.6=16, 3509/3.8=14, 3335/3.8=12, 1752/4.6=12...(23) HA GLN 101 + H LEU 96 OK 73 100 - 73 - 3331/4.8=15, 3509/3.8=14, 3335/3.8=12, 1752/4.8=11...(23) Peak 463 from n15no.peaks (3.23, 6.93, 119.17 ppm; 4.92 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + H LEU 96 OK 100 100 - 100 - 4.8=100 HD3 PRO 97 + H LEU 396 OK 88 100 - 88 - 3414/4.6=15, 5.3/1189=14, 3383/3.0=11, 5.3/1188=11...(30) HA LEU 73 - H LEU 396 OK 31 100 - 31 - 3.0/1188=5, 3342/3.0=3, 3338/3.8=3, 3334/3.8=3...(12) HA LEU 73 - H LEU 96 OK 30 100 - 30 - 3.0/1188=5, 3342/3.0=3, 3338/3.8=3, 3334/3.8=3...(12) QD ARG 103 - H LEU 396 OK 21 97 - 22 - 6.1/3579=3, 3325/4.6=2, 3327/4.6=2, 3342/3.0=2...(8) QD ARG 103 - H LEU 96 OK 20 97 - 21 - 6.1/3579=3, 3325/4.8=2, 3327/4.8=2, 3342/3.0=2...(8) QD ARG 124 - H LEU 396 OK 12 96 - 13 - 3342/3.0=1, 1115/5.9=1, 3338/3.8=1, 3327/4.6=1 HD2 ARG 70 - H LEU 396 OK 12 100 - 12 - 3342/3.0=1, 3338/3.8=1, 3334/3.8=1 QD ARG 124 - H LEU 96 OK 11 96 - 12 - 3342/3.0=1, 1115/5.9=1, 3338/3.8=1 HD2 ARG 70 - H LEU 96 OK 11 100 - 11 - 3342/3.0=1, 3338/3.8=1, 3334/3.8=1 HB2 PHE 50 - H LEU 396 poor 8 68 - 12 - 1714/3.6=5 HB2 PHE 50 - H LEU 96 poor 8 68 - 11 - 1714/3.6=5 QD ARG 46 - H LEU 396 lone 4 81 - 5 - QD ARG 46 - H LEU 96 lone 4 81 - 5 - Peak 464 from n15no.peaks (4.16, 9.55, 117.56 ppm; 3.76 A): 4 out of 14 assignments used, quality = 1.00: HA PRO 98 + H GLU 99 OK 100 100 - 100 - 3.6=100 HA GLU 99 + H GLU 99 OK 100 100 - 100 - 3.0=100 HA GLU 99 + H GLU 399 OK 71 100 - 72 - 2030=15, 2.5/3452=12, 3.4/3451=8, 3.6/224=8...(29) HA PRO 98 + H GLU 399 OK 70 100 - 70 - 4.5/1190=9, 2.3/3440=9, 2.3/3441=9, 3439=8...(26) HA ALA 102 - H GLU 399 OK 17 73 - 24 - 6.2/453=4, 3.6/224=4, ~2033=3, 1592/4.7=2...(8) HA ALA 102 - H GLU 99 OK 16 73 - 22 - 6.2/453=4, 3.6/224=3, ~2033=3, 1592/4.6=2...(8) HA ARG 103 - H GLU 399 poor 10 68 - 15 - 3.0/224=4, 8.9/453=2, ~2031=1, ~3453=1 HA ARG 103 - H GLU 99 poor 9 68 - 14 - 3.0/224=4, 8.9/453=1, ~2031=1, 3536/4.6=1 HA PHE 50 - H GLU 399 lone 6 92 - 7 - 2030=1 HD2 PRO 112 - H GLU 399 lone 6 76 - 8 - ~3759=1 HA PHE 50 - H GLU 99 lone 6 92 - 6 - 2030=1 HD2 PRO 112 - H GLU 99 lone 6 76 - 8 - ~3759=1 HA ARG 74 - H GLU 399 lone 3 73 - 4 - HA ARG 74 - H GLU 99 lone 3 73 - 4 - Peak 465 from n15no.peaks (3.84, 9.55, 117.56 ppm; 4.87 A): 4 out of 20 assignments used, quality = 0.99: HD3 PRO 98 + H GLU 99 OK 83 100 - 83 - 5.6=66, 2.5/1190=18, 1.8/3444=17, 7.1/1191=4...(12) HD3 PRO 98 + H GLU 399 OK 79 100 - 79 - 2.5/1190=22, 1.8/3444=15, 3.0/3440=14, 3.0/3441=13...(22) HD2 PRO 97 + H GLU 399 OK 54 83 - 65 - 3.6/1190=18, 5.5/3444=8, 3384/6.5=7, 5.5/3445=6...(25) HD2 PRO 97 + H GLU 99 OK 50 83 - 60 - 7.9=23, 3.6/1190=15, 5.5/3444=9, 5.5/3445=7...(16) HD2 PRO 40 - H GLU 399 OK 12 99 - 12 - 8.1/2936=5, 3445=2, 3447/6.5=1 HD3 PRO 58 - H GLU 399 OK 12 76 - 15 - 1081/3.5=2, 2155/4.1=2, ~2137=2, 3.0/1192=1 HD3 PRO 58 - H GLU 99 OK 11 76 - 15 - 1081/3.6=2, 2155/3.9=2, ~2137=2, 3.0/1192=1 HD2 PRO 40 - H GLU 99 OK 11 99 - 11 - 8.1/2936=5, 3445=2, 3447/6.5=1 HD2 PRO 126 - H GLU 399 lone 7 90 - 7 - 3445=1 HA GLU 54 - H GLU 399 lone 7 99 - 7 - HA GLU 54 - H GLU 99 lone 6 99 - 7 - 100/6.2=1 HD2 PRO 126 - H GLU 99 lone 6 90 - 7 - 3445=1 HA ARG 48 - H GLU 399 lone 4 100 - 4 - HA ARG 48 - H GLU 99 lone 4 100 - 4 - HA GLU 81 - H GLU 399 lone 3 100 - 3 - HA GLU 81 - H GLU 99 lone 3 100 - 3 - HA3 GLY 110 - H GLU 399 lone 3 85 - 3 - HA3 GLY 110 - H GLU 99 lone 3 85 - 3 - QA GLY 128 - H GLU 399 lone 2 100 - 2 - QA GLY 128 - H GLU 99 lone 2 100 - 2 - Peak 466 from n15no.peaks (8.49, 9.55, 117.56 ppm; 5.18 A): 2 out of 12 assignments used, quality = 0.95: H GLN 101 + H GLU 399 OK 79 100 - 79 - 453=20, 3438/3.5=11, 4.7/224=11, 2032/3.0=10...(29) H GLN 101 + H GLU 99 OK 76 100 - 76 - 7.7=31, 4.7/224=12, 2032/3.0=11, 3438/3.6=10...(24) H LEU 89 - H GLU 399 OK 21 93 - 23 - 453=5, 3438/3.5=2, 2032/3.0=2, 3498/5.8=2...(10) H LEU 89 - H GLU 99 OK 21 93 - 23 - 453=5, 3438/3.6=2, 1677/6.6=2, 2032/3.0=2...(11) H GLN 59 - H GLU 399 OK 16 100 - 16 - 3438/3.5=3, 2032/3.0=2, 4.1/1192=1 H GLN 59 - H GLU 99 OK 15 100 - 16 - 3438/3.6=3, 2032/3.0=2, 4.1/1192=1, 1563/5.0=1 H ALA 116 - H GLU 99 OK 12 96 - 12 - 3438/3.6=2, 1563/5.0=2, 1677/6.6=1 H ALA 116 - H GLU 399 OK 12 96 - 12 - 3438/3.5=2, 1563/5.0=1, 3498/5.8=1, 1677/6.8=1 H LEU 68 - H GLU 99 poor 10 85 - 12 - 3438/3.6=1 H LEU 68 - H GLU 399 poor 10 85 - 11 - 3438/3.5=1, 3498/5.8=1 H GLY 127 - H GLU 399 lone 7 100 - 7 - H GLY 127 - H GLU 99 lone 7 100 - 7 - Peak 467 from n15no.peaks (8.09, 8.50, 120.82 ppm; 3.60 A): 6 out of 12 assignments used, quality = 0.95: H ALA 102 + H GLN 101 OK 72 99 - 73 - 4.5=50, 3533/4.1=8, 3530/4.1=7, 1210/5.8=7...(16) H ALA 102 + H GLN 401 OK 66 99 - 67 - 457=13, 485/3.0=9, 3.6/471=9, 3533/4.1=6...(27) H GLY 106 + H GLN 401 OK 13 78 - 17 - 3525/3.0=3, 3530/4.1=2, 4104/5.0=1, 3533/4.1=1...(7) H ALA 102 + H LEU 389 OK 13 85 - 15 - 457=3, 3.6/471=2, 2.9/1793=1 H GLY 106 + H GLN 101 OK 13 78 - 16 - 3525/2.9=3, 3530/4.1=2, 4104/4.9=1, 3533/4.1=1...(7) H ALA 102 + H LEU 89 OK 12 85 - 15 - 457=3, 3.6/471=2, 2.9/1793=1 H LEU 45 - H LEU 389 lone 5 62 - 8 - 688/4.7=1 H LEU 45 - H LEU 89 lone 5 62 - 7 - 688/4.8=1 H LEU 45 - H GLN 101 lone 2 78 - 2 - H LEU 45 - H GLN 401 lone 2 78 - 2 - H GLY 106 - H LEU 389 lone 1 62 - 2 - H GLY 106 - H LEU 89 lone 1 62 - 2 - Peak 468 from n15no.peaks (6.93, 8.50, 120.82 ppm; 4.85 A): 4 out of 12 assignments used, quality = 0.93: H LEU 96 + H GLN 401 OK 64 100 - 65 - 462/3.0=17, 4.8/1141=9, 1673/4.1=8, 4.8/1140=7...(18) H LEU 96 + H GLN 101 OK 63 100 - 63 - 462/2.9=16, 4.8/1141=9, 4.8/1140=7, 1673/4.3=7...(17) QD PHE 92 + H LEU 89 OK 28 77 - 36 - 3200/4.8=5, 142/4.4=4, ~3168=4, 3192/3.0=4...(11) QD PHE 92 + H LEU 389 OK 28 77 - 36 - 3200/4.7=5, 142/4.4=4, ~3168=4, 2760/4.3=3...(11) QD PHE 92 - H GLN 101 OK 26 93 - 28 - 1673/4.3=3, 3521/2.9=3, 3487/5.3=2, 2.2/133=2...(11) QD PHE 92 - H GLN 401 OK 26 93 - 28 - 1673/4.1=4, 3521/3.0=3, 3487/5.4=2, 2.2/133=2...(11) HE22 GLN 59 - H GLN 101 OK 21 87 - 24 - 1.7/165=3, 167=2, 3521/2.9=2, 4101/4.9=2...(9) HE22 GLN 59 - H GLN 401 OK 20 87 - 23 - 1.7/165=3, 167=2, 3521/3.0=2, 4101/5.0=2...(9) HE22 GLN 59 - H LEU 89 OK 17 70 - 25 - 3.5/1129=3, 167=2, 1.7/165=2, 3192/3.0=2...(9) HE22 GLN 59 - H LEU 389 OK 16 70 - 23 - 3.5/1129=3, 167=2, 1.7/165=2, 3192/3.0=2...(8) H LEU 96 - H LEU 389 OK 16 87 - 19 - 4.8/1141=2, 3.0/3367=2, 4.8/1140=2, 3200/4.7=1...(6) H LEU 96 - H LEU 89 OK 16 87 - 18 - 4.8/1141=2, 3.0/3367=2, 4.8/1140=2, 3200/4.8=1...(6) Peak 469 from n15no.peaks (4.16, 8.50, 120.82 ppm; 3.53 A): 4 out of 28 assignments used, quality = 0.93: HA PRO 98 + H GLN 401 OK 53 100 - 53 - 3438=9, 3433/3.0=8, 3.6/453=6, 3437/4.6=5...(22) HA PRO 98 + H GLN 101 OK 50 100 - 50 - 3438=9, 3433/2.9=7, 3.6/453=6, 3437/4.5=5...(20) HA GLU 99 + H GLN 101 OK 47 96 - 49 - 6.7=15, 3.0/453=7, 3.6/231=5, 5.4/474=4...(19) HA GLU 99 + H GLN 401 OK 46 96 - 48 - 3.0/453=7, 2032=6, 3.6/231=4, 5.3/3438=3...(26) HA ARG 103 - H GLN 101 OK 23 85 - 27 - 8.9=6, 3558/5.8=3, 3.0/454=3, 6.4/467=3...(9) HA ARG 103 - H GLN 401 OK 23 85 - 27 - 3.0/231=3, 6.4/467=3, 5.1/1793=3, 3558/5.7=2...(10) HA LEU 86 - H LEU 389 OK 15 51 - 29 - 3.6/366=4, 408/4.6=4, 1886/4.0=3, 6.6/401=2...(11) HA LEU 86 - H LEU 89 OK 13 51 - 25 - 3.6/366=4, 408/4.6=3, 1886/4.0=3, 6.6/401=3...(9) HA GLU 99 - H LEU 389 OK 10 80 - 13 - 3.0/453=2, 3.6/231=1, 2032=1 HA GLU 99 - H LEU 89 OK 10 80 - 13 - 3.0/453=2, 3.6/231=1, 2032=1 HA PRO 98 - H LEU 389 OK 10 87 - 11 - 3438=2, 3.6/453=2 HA PRO 98 - H LEU 89 poor 10 87 - 11 - 3438=2, 3.6/453=2 HA ARG 103 - H LEU 389 lone 4 68 - 7 - HA PHE 50 - H GLN 401 lone 4 78 - 5 - HA PHE 50 - H GLN 101 lone 4 78 - 5 - HA ARG 103 - H LEU 89 lone 4 68 - 5 - HA LEU 86 - H GLN 401 lone 3 65 - 5 - HA LEU 86 - H GLN 101 lone 3 65 - 5 - HA LEU 118 - H LEU 389 lone 3 46 - 6 - 408/4.6=1 HA LEU 118 - H LEU 89 lone 3 46 - 5 - HA PHE 50 - H LEU 389 lone 1 62 - 2 - HA PHE 50 - H LEU 89 lone 1 62 - 2 - HA LEU 118 - H GLN 401 lone 1 60 - 2 - HA LEU 118 - H GLN 101 lone 1 60 - 2 - HA GLU 76 - H GLN 401 lone 1 57 - 2 - HA GLU 76 - H GLN 101 lone 1 57 - 2 - HA GLU 76 - H LEU 389 lone 1 44 - 2 - HA GLU 76 - H LEU 89 lone 1 44 - 2 - Peak 470 from n15no.peaks (3.78, 8.50, 120.82 ppm; 4.14 A): 8 out of 44 assignments used, quality = 0.89: HA VAL 104 + H GLN 401 OK 41 87 - 47 - ~3597=7, ~738=4, ~3526=4, ~3598=3...(20) HA VAL 104 + H GLN 101 OK 39 87 - 45 - ~3597=7, ~738=4, ~3526=4, 3586/5.8=4...(18) HA LEU 84 + H LEU 389 OK 20 74 - 27 - 3020/4.7=8, 3017/7.2=4, 3123/7.4=2, 3124/7.4=2...(8) HA2 GLY 94 + H GLN 401 OK 19 98 - 19 - 3306/6.8=4, 8.5/1141=2, 6.5/468=2, 3307/6.8=2...(7) HA2 GLY 94 + H GLN 101 OK 19 98 - 19 - 3306/6.9=4, 8.5/1141=2, 6.5/468=2, 3307/6.9=2...(7) HA LEU 62 + H LEU 389 OK 19 87 - 21 - 4.0/1133=3, 3.0/2297=3, 4.0/2305=2, 411/4.6=2...(6) HA LEU 62 + H LEU 89 OK 18 87 - 20 - 4.0/1133=3, 3.0/2297=3, 4.0/2305=2, 411/4.6=2...(6) HA LEU 84 + H LEU 89 OK 18 74 - 24 - 3020/4.7=7, 3017/7.9=3, 3123/7.5=2, 3124/7.5=2...(8) HA ARG 66 - H LEU 389 OK 15 64 - 24 - 2429/4.3=6, 2446=3, 2430/4.3=2, ~212=2...(9) HA GLU 113 - H LEU 389 OK 15 68 - 22 - 3844/4.3=3, 6.3/3811=2, 3824=2, 2.9/544=2...(10) HA ARG 66 - H LEU 89 OK 14 64 - 22 - 2429/4.3=6, 2446=3, 2430/4.3=2, ~212=2...(8) HA GLU 113 - H LEU 89 OK 14 68 - 20 - 3844/4.3=3, 6.3/3811=2, 3824=2, 2.9/544=2...(10) HA3 GLY 94 - H GLN 401 OK 13 78 - 17 - 3302/6.8=3, 8.5/1141=2, 6.5/468=2, 455/6.8=2...(7) HA3 GLY 94 - H GLN 101 OK 13 78 - 16 - 3302/6.9=3, 8.5/1141=2, 6.5/468=2, 455/6.9=2...(7) HA LEU 45 - H LEU 389 OK 11 74 - 15 - 749/4.7=1, 4.0/3198=1, 3.0/2295=1, 750/4.7=1 HA LEU 45 - H LEU 89 OK 11 74 - 14 - 4.0/3198=1, 749/4.8=1, 3.0/2295=1, 750/4.8=1 HD3 PRO 112 - H LEU 389 OK 10 51 - 20 - 2.3/3811=5, 2.3/3813=4, 3.6/3805=2, 3816/4.7=1...(7) HD3 PRO 112 - H LEU 89 poor 10 51 - 19 - 2.3/3811=5, 2.3/3813=4, 3.6/3805=2, 3816/4.7=1...(7) HD3 PRO 112 - H GLN 401 poor 9 65 - 14 - 2.3/3811=2, 3480/4.7=2, 2.3/3813=1, 1616/4.1=1 HA LYS 80 - H GLN 401 lone 9 97 - 9 - 3.9/2891=5, 3480/4.7=2 HD3 PRO 112 - H GLN 101 poor 9 65 - 13 - 2.3/3811=2, 2.3/3813=1, 3480/5.2=1, 1616/4.3=1 HA LYS 80 - H GLN 101 lone 9 97 - 9 - 3.9/2891=5, 3480/5.2=1 HA ARG 66 - H GLN 401 lone 8 81 - 9 - 3480/4.7=1, 1616/4.1=1 HA GLU 113 - H GLN 401 lone 7 85 - 9 - 2.9/544=1 HA GLU 113 - H GLN 101 lone 7 85 - 8 - 2.9/544=1 HA ARG 66 - H GLN 101 lone 7 81 - 9 - 3480/5.2=1 HA2 GLY 94 - H LEU 389 lone 7 83 - 8 - 411/4.6=1, 3.0/412=1 HA2 GLY 94 - H LEU 89 lone 7 83 - 8 - 411/4.6=1 HA LEU 93 - H GLN 401 lone 6 65 - 10 - 3260/1141=1 HA LEU 93 - H GLN 101 lone 6 65 - 10 - 3260/1141=1 HA LEU 62 - H GLN 401 lone 6 100 - 6 - HA LEU 62 - H GLN 101 lone 6 100 - 6 - HA3 GLY 94 - H LEU 89 lone 5 62 - 8 - HA3 GLY 94 - H LEU 389 lone 5 62 - 8 - 3.0/412=1 HA LYS 80 - H LEU 389 lone 5 81 - 6 - 3.9/2891=2 HA VAL 104 - H LEU 389 lone 5 70 - 7 - HA LYS 80 - H LEU 89 lone 5 81 - 6 - 3.9/2891=2 HA LEU 93 - H LEU 89 lone 5 51 - 9 - 6.3/473=1, 6.1/468=1 HA VAL 104 - H LEU 89 lone 5 70 - 7 - HA LEU 93 - H LEU 389 lone 5 51 - 9 - 1866/4.6=1, 6.3/473=1 HA LEU 84 - H GLN 401 lone 3 90 - 3 - HA LEU 84 - H GLN 101 lone 3 90 - 3 - HA LEU 45 - H GLN 401 lone 2 90 - 3 - HA LEU 45 - H GLN 101 lone 2 90 - 3 - Peak 471 from n15no.peaks (3.56, 8.50, 120.82 ppm; 3.53 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 101 + H GLN 101 OK 100 100 - 100 - 2.9=100 HA GLN 101 + H GLN 401 OK 75 100 - 76 - 3524=10, 3516/4.1=8, 435/4.1=8, 3.6/467=7...(34) HA GLN 101 - H LEU 389 OK 16 87 - 19 - 3524=3, 3.6/457=1, 3.0/3531=1, 3.0/3535=1 HA GLN 101 - H LEU 89 OK 16 87 - 18 - 3524=3, 3.6/467=1, 3.0/3531=1, 3.0/3535=1 Peak 473 from n15no.peaks (3.10, 8.51, 120.96 ppm; 5.11 A): 8 out of 20 assignments used, quality = 0.87: HB2 PHE 92 + H LEU 89 OK 29 100 - 29 - 3168/3.0=7, 1158/7.7=4, ~3192=3, 3150/4.3=3...(9) HA CYS 69 + H LEU 389 OK 29 90 - 33 - 2554/4.3=8, 3.0/1129=6, 3168/3.0=5, 2555/4.3=3...(10) HB2 PHE 92 + H LEU 389 OK 29 100 - 29 - 3168/3.0=6, 1158/7.9=4, 3185/4.7=3, 3150/4.3=3...(8) HA CYS 69 + H LEU 89 OK 28 90 - 31 - 2554/4.3=8, 3.0/1129=6, 3168/3.0=5, 2555/4.3=3...(9) HD2 ARG 66 + H LEU 389 OK 22 97 - 23 - 3150/4.3=7, 3168/3.0=3, 4.6/2446=3, 3185/4.7=2...(7) HD2 ARG 66 + H LEU 89 OK 21 97 - 21 - 3150/4.3=7, 3168/3.0=3, 4.6/2446=3, 3185/4.8=2...(7) HB2 PHE 92 + H GLN 401 OK 10 87 - 12 - ~3521=2, 2.4/468=2, 4.4/133=2 HB2 PHE 92 + H GLN 101 OK 10 87 - 12 - ~3521=2, 2.4/468=2, 4.4/133=1 HE2 LYS 80 - H LEU 389 lone 8 85 - 9 - 3.9/2891=2, 3185/4.7=1, 3168/3.0=1 HE2 LYS 80 - H LEU 89 lone 7 85 - 8 - 3.9/2891=2, 3185/4.8=1 HE2 LYS 80 - H GLN 401 poor 7 68 - 10 - 3.9/2891=7, 2875/4.7=1 HE2 LYS 80 - H GLN 101 poor 7 68 - 10 - 3.9/2891=7, 2875/5.2=1 HD2 ARG 66 - H GLN 401 lone 5 81 - 6 - 2424/4.7=1 HD2 ARG 66 - H GLN 101 lone 5 81 - 6 - HA CYS 69 - H GLN 401 lone 4 74 - 6 - 247/4.6=1 HA CYS 69 - H GLN 101 lone 4 74 - 6 - 247/4.7=1 HB2 CYS 49 - H GLN 101 lone 4 68 - 5 - 6.0/2001=2, 6.1/1992=1 HB2 CYS 49 - H GLN 401 lone 4 68 - 5 - 6.0/2001=2, 6.1/1992=1 HB2 CYS 49 - H LEU 89 lone 3 85 - 4 - 6.0/2001=1 HB2 CYS 49 - H LEU 389 lone 3 85 - 4 - 6.0/2001=1 Peak 474 from n15no.peaks (4.00, 8.50, 120.82 ppm; 3.55 A): 2 out of 40 assignments used, quality = 0.99: HA ILE 100 + H GLN 101 OK 97 98 - 99 - 3.6=98, 1617/4.3=8, 3.0/3494=7, 424/5.2=6...(21) HA ILE 100 + H GLN 401 OK 63 98 - 65 - 3.0/3494=6, 424/4.7=6, 3498=6, 1617/4.1=6...(29) HA ILE 100 - H LEU 389 OK 15 83 - 18 - 3.2/1677=2, 3.0/3494=2, 3498=2, 3.0/231=1...(8) HA ILE 100 - H LEU 89 OK 14 83 - 17 - 3.2/1677=2, 3.0/3494=2, 3498=2, 3.0/231=1...(8) HA PHE 92 - H LEU 89 OK 11 83 - 13 - ~2935=3, ~3168=2, 3.0/473=1, 3.7/468=1 HA PHE 92 - H LEU 389 OK 11 83 - 13 - ~2935=3, ~3168=1, 3.0/473=1, 3.7/468=1 HA PRO 112 - H LEU 389 OK 10 62 - 16 - 3.8/3811=3, 3.8/3813=2, 3805=2, 3.6/544=1...(6) HA PRO 112 - H LEU 89 poor 10 62 - 16 - 3.8/3811=3, 3.8/3813=2, 3805=2, 3.6/544=1...(6) HA PHE 92 - H GLN 401 lone 8 98 - 8 - 3.7/468=1, 3231/5.4=1 HD2 PRO 75 - H GLN 401 lone 7 100 - 7 - 426/4.3=1 HA PHE 92 - H GLN 101 lone 7 98 - 8 - 3.7/468=1, 3231/5.3=1 HA GLN 105 - H GLN 401 poor 7 63 - 11 - ~516=3, 3.6/467=1, 5.4/470=1 HD2 PRO 75 - H GLN 101 lone 7 100 - 7 - 426/4.4=1 HA GLN 105 - H GLN 101 poor 7 63 - 11 - ~516=3, 3.6/467=1 HA PRO 112 - H GLN 401 lone 5 78 - 7 - HA PRO 112 - H GLN 101 lone 5 78 - 6 - HB3 SER 111 - H LEU 389 lone 4 84 - 5 - 6.7/3811=1 HB3 SER 111 - H LEU 89 lone 4 84 - 5 - 6.7/3811=1 HD2 PRO 75 - H LEU 389 lone 3 87 - 4 - HB3 SER 111 - H GLN 401 lone 3 99 - 3 - HB3 SER 111 - H GLN 101 lone 3 99 - 3 - HD2 PRO 75 - H LEU 89 lone 3 87 - 4 - HB3 SER 79 - H GLN 401 lone 3 100 - 3 - 8.0/2891=1 HB3 SER 79 - H GLN 101 lone 3 100 - 3 - 8.0/2891=1 HA ARG 46 - H LEU 389 lone 2 64 - 3 - HA ARG 46 - H LEU 89 lone 2 64 - 3 - HA GLN 71 - H GLN 401 lone 2 76 - 2 - HA GLN 71 - H GLN 101 lone 2 76 - 2 - QA GLY 121 - H GLN 401 lone 2 71 - 2 - QA GLY 121 - H GLN 101 lone 2 71 - 2 - HA GLN 71 - H LEU 389 lone 2 60 - 3 - HA GLN 71 - H LEU 89 lone 2 60 - 3 - HA ARG 46 - H GLN 401 lone 1 81 - 1 - HA ARG 46 - H GLN 101 lone 1 81 - 1 - HB3 SER 79 - H LEU 389 lone 1 86 - 1 - HB3 SER 79 - H LEU 89 lone 1 86 - 1 - HA GLN 105 - H LEU 389 lone 1 49 - 1 - HA GLN 105 - H LEU 89 lone 1 49 - 1 - QA GLY 121 - H LEU 389 lone 1 56 - 1 - QA GLY 121 - H LEU 89 lone 1 56 - 1 - Peak 475 from n15no.peaks (3.56, 7.62, 112.44 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.99: HA GLN 101 + HE21 GLN 101 OK 89 100 - 89 - 5.8=49, 4089/3.4=19, 477/1.7=16, 656/3.4=16...(29) HA GLN 101 + HE21 GLN 401 OK 87 100 - 88 - 4089/3.5=16, 477/1.7=16, 656/3.5=14, 3516/4.6=11...(36) Peak 476 from n15no.peaks (4.16, 7.62, 112.44 ppm; 4.72 A): 4 out of 14 assignments used, quality = 0.94: HA PRO 98 + HE21 GLN 401 OK 59 100 - 59 - 3436=10, 478/1.7=8, 3433/5.7=8, 3437/6.8=5...(23) HA PRO 98 + HE21 GLN 101 OK 56 100 - 56 - 3436=10, 478/1.7=8, 3433/5.8=7, 3437/7.1=5...(21) HA GLU 99 + HE21 GLN 401 OK 46 96 - 49 - 478/1.7=7, 8.2/475=5, 5.3/3436=5, 4094/3.5=4...(21) HA GLU 99 + HE21 GLN 101 OK 41 96 - 43 - 478/1.7=6, 8.2/475=5, 5.3/3436=4, 2032/6.9=4...(18) HA ARG 103 - HE21 GLN 401 OK 24 85 - 29 - 8.1/475=5, 478/1.7=4, ~4102=3, 4094/3.5=2...(14) HA ARG 103 - HE21 GLN 101 OK 23 85 - 27 - 8.1/475=5, 478/1.7=3, 3558/7.7=3, 8.9/1194=3...(10) HA PHE 50 - HE21 GLN 401 lone 3 78 - 4 - HA PHE 50 - HE21 GLN 101 lone 3 78 - 4 - HA GLU 76 - HE21 GLN 401 lone 3 57 - 5 - HA LEU 118 - HE21 GLN 101 lone 3 60 - 5 - HA LEU 118 - HE21 GLN 401 lone 3 60 - 5 - HA GLU 76 - HE21 GLN 101 lone 3 57 - 5 - HA LEU 86 - HE21 GLN 401 lone 2 65 - 2 - HA LEU 86 - HE21 GLN 101 lone 2 65 - 2 - Peak 477 from n15no.peaks (3.57, 6.71, 112.45 ppm; 4.97 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 101 + HE22 GLN 101 OK 90 96 - 94 - 5.8=64, 475/1.7=22, 4089/3.4=21, 656/3.4=18...(26) HA GLN 101 + HE22 GLN 401 OK 86 96 - 90 - 475/1.7=21, 4089/3.5=18, 656/3.5=16, 3516/4.6=13...(34) HD3 PRO 109 - HE22 GLN 401 lone 3 68 - 4 - 485/6.8=1 HD3 PRO 109 - HE22 GLN 101 lone 3 68 - 4 - 485/7.1=1 Peak 478 from n15no.peaks (4.16, 6.71, 112.45 ppm; 4.80 A): 6 out of 14 assignments used, quality = 0.95: HA PRO 98 + HE22 GLN 401 OK 52 100 - 52 - 3436/1.7=9, 3433/5.7=8, 3437/6.8=6, 4094/3.5=5...(20) HA PRO 98 + HE22 GLN 101 OK 48 100 - 48 - 3436/1.7=9, 3433/5.8=8, 3437/7.1=5, 4094/3.4=4...(19) HA GLU 99 + HE22 GLN 401 OK 44 96 - 46 - 476/1.7=7, 8.2/477=5, 4094/3.5=4, 2032/6.8=4...(19) HA GLU 99 + HE22 GLN 101 OK 38 96 - 40 - 476/1.7=6, 8.2/477=5, 2032/6.9=4, 4094/3.4=4...(16) HA ARG 103 + HE22 GLN 401 OK 24 85 - 28 - 8.1/477=5, 476/1.7=4, ~4102=3, 8.9/4100=3...(13) HA ARG 103 + HE22 GLN 101 OK 22 85 - 25 - 8.1/477=5, 3558/7.7=3, 476/1.7=3, ~4102=3...(10) HA PHE 50 - HE22 GLN 401 lone 3 78 - 4 - HA PHE 50 - HE22 GLN 101 lone 3 78 - 4 - HA GLU 76 - HE22 GLN 401 lone 3 57 - 5 - HA GLU 76 - HE22 GLN 101 lone 3 57 - 5 - HA LEU 118 - HE22 GLN 101 lone 3 60 - 4 - HA LEU 118 - HE22 GLN 401 lone 3 60 - 4 - HA LEU 86 - HE22 GLN 401 lone 2 65 - 2 - HA LEU 86 - HE22 GLN 101 lone 2 65 - 2 - Peak 479 from n15no.peaks (7.62, 6.71, 112.45 ppm; 2.40 A): 1 out of 14 assignments used, quality = 1.00: HE21 GLN 101 + HE22 GLN 101 OK 100 100 - 100 - 1.7=100 HE21 GLN 101 - HE22 GLN 401 OK 38 100 - 38 - 480=12, ~480=4, 1194/3.5=3, 3.4/1203=3...(17) H ALA 95 - HE22 GLN 401 OK 12 97 - 12 - 3.6/3302=2, 3.6/3306=2, 2.9/1720=2, 447=1 H ALA 95 - HE22 GLN 101 OK 12 97 - 12 - 3.6/3302=2, 3.6/3306=2, 2.9/1720=2, 447=1 HE21 GLN 59 - HE22 GLN 101 lone 5 99 - 5 - ~1195=1 HE21 GLN 59 - HE22 GLN 401 lone 5 99 - 5 - ~1195=1 H LEU 122 - HE22 GLN 401 lone 2 81 - 2 - H LEU 122 - HE22 GLN 101 lone 1 81 - 2 - H GLY 57 - HE22 GLN 401 lone 1 99 - 1 - H GLY 57 - HE22 GLN 101 lone 1 99 - 1 - HE21 GLN 64 - HE22 GLN 401 lone 1 63 - 1 - HE21 GLN 64 - HE22 GLN 101 lone 1 63 - 1 - H PHE 47 - HE22 GLN 401 lone 0 68 - 0 - H PHE 47 - HE22 GLN 101 lone 0 68 - 0 - Peak 480 from n15no.peaks (6.72, 7.62, 112.44 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: HE22 GLN 101 + HE21 GLN 101 OK 100 100 - 100 - 1.7=100 HE22 GLN 101 - HE21 GLN 401 OK 37 100 - 37 - 479=11, 3.4/1194=3, ~479=3, 1203/3.5=3...(17) HE22 GLN 105 - HE21 GLN 401 lone 5 81 - 6 - HE22 GLN 105 - HE21 GLN 101 lone 5 81 - 6 - HE22 GLN 71 - HE21 GLN 401 lone 1 99 - 1 - HE22 GLN 71 - HE21 GLN 101 lone 1 99 - 1 - Peak 481 from n15no.peaks (8.50, 7.62, 112.44 ppm; 4.66 A): 2 out of 12 assignments used, quality = 0.97: H GLN 101 + HE21 GLN 101 OK 83 100 - 83 - 6.9=31, 2.9/475=17, ~477=11, 4.9/1194=11...(23) H GLN 101 + HE21 GLN 401 OK 81 100 - 82 - 2.9/475=17, ~477=10, 4105/3.5=9, 4109/3.5=8...(28) H GLN 59 - HE21 GLN 401 OK 27 96 - 28 - 4.6/1195=8, 163=3, 4105/3.5=2, 482/1.7=2...(7) H GLN 59 - HE21 GLN 101 OK 27 96 - 28 - 4.6/1195=8, 163=3, 4.6/2218=2, 4105/3.4=2...(7) H LEU 89 - HE21 GLN 401 OK 20 99 - 20 - 4105/3.5=2, 482/1.7=2, 4109/3.5=2, 471/5.7=2...(8) H ALA 116 - HE21 GLN 401 OK 19 100 - 19 - 3.7/1199=3, 482/1.7=2, 2.9/1658=2, 4105/3.5=2...(6) H LEU 89 - HE21 GLN 101 OK 18 99 - 19 - 4105/3.4=2, 4109/3.4=2, 482/1.7=2, 471/5.8=2...(7) H ALA 116 - HE21 GLN 101 OK 18 100 - 18 - 3.7/1199=3, 482/1.7=2, 2.9/1658=2, 4105/3.4=1...(6) H LEU 68 - HE21 GLN 401 OK 18 97 - 18 - 974/4.6=2, 4105/3.5=2, 482/1.7=2, 4109/3.5=2...(6) H LEU 68 - HE21 GLN 101 OK 16 97 - 17 - 974/4.6=2, 4105/3.4=2, 482/1.7=2, 4109/3.4=2...(6) H GLY 127 - HE21 GLN 401 lone 6 96 - 7 - H GLY 127 - HE21 GLN 101 lone 6 96 - 6 - Peak 482 from n15no.peaks (8.50, 6.71, 112.45 ppm; 5.41 A): 2 out of 12 assignments used, quality = 0.99: H GLN 101 + HE22 GLN 101 OK 91 100 - 92 - 6.9=48, 2.9/477=19, ~475=16, ~4089=13...(25) H GLN 101 + HE22 GLN 401 OK 89 100 - 90 - 2.9/477=18, ~475=16, 481/1.7=11, ~4089=11...(30) H ALA 116 - HE22 GLN 401 OK 23 100 - 24 - 3.7/1207=7, 481/1.7=3, 4105/3.5=2, 4109/3.5=2...(8) H LEU 68 - HE22 GLN 401 OK 23 97 - 24 - 974/4.6=3, 5.2/2471=3, 4105/3.5=2, 481/1.7=2...(9) H LEU 89 - HE22 GLN 401 OK 22 99 - 23 - 481/1.7=3, 4105/3.5=3, 471/5.7=2, 4109/3.5=2...(9) H ALA 116 - HE22 GLN 101 OK 22 100 - 22 - 3.7/1207=6, 481/1.7=3, 4105/3.4=2, 4109/3.4=2...(8) H LEU 68 - HE22 GLN 101 OK 21 97 - 22 - 974/4.6=3, 5.2/2471=2, 4105/3.4=2, 481/1.7=2...(8) H LEU 89 - HE22 GLN 101 OK 20 99 - 20 - 481/1.7=3, 4105/3.4=2, 471/5.8=2, 4109/3.4=2...(8) H GLN 59 - HE22 GLN 401 OK 18 96 - 19 - 481/1.7=4, 4105/3.5=2, 4109/3.5=2, 3524/5.7=1...(6) H GLN 59 - HE22 GLN 101 OK 17 96 - 18 - 481/1.7=4, 4105/3.4=2, 4109/3.4=2, 3524/5.8=1 H GLY 127 - HE22 GLN 401 lone 8 96 - 8 - H GLY 127 - HE22 GLN 101 lone 7 96 - 8 - Peak 483 from n15no.peaks (4.74, 8.08, 118.45 ppm; 4.27 A): 0 out of 4 assignments used, low quality = 0.29: HA PRO 97 - H ALA 402 OK 16 68 - 24 - 4.5/3437=7, 3518/5.0=5, 6.4/1212=4, 7.5/2033=2...(6) HA PRO 97 - H ALA 102 OK 15 68 - 23 - 4.5/3437=7, 3518/5.1=5, 6.4/1212=4, 7.5/2033=2...(6) HA HIS 51 - H ALA 402 lone 3 92 - 4 - HA HIS 51 - H ALA 102 lone 3 92 - 3 - Peak 484 from n15no.peaks (4.14, 8.08, 118.45 ppm; 3.20 A): 2 out of 14 assignments used, quality = 0.99: HA ALA 102 + H ALA 102 OK 98 98 - 100 - 2.9=100 HA ALA 102 + H ALA 402 OK 46 98 - 47 - 2.1/1210=10, 1593=8, 439/2.9=6, 3.6/458=4...(17) HA GLU 99 - H ALA 402 OK 33 97 - 34 - 2033=5, 3.6/458=4, 5.3/3437=3, 2032/4.6=3...(14) HA GLU 99 - H ALA 102 OK 28 97 - 28 - 2033=4, 3.6/458=3, 2032/4.5=3, 5.3/3437=3...(12) HA PRO 98 - H ALA 402 OK 28 83 - 33 - 4.5/483=5, 3433/3.6=5, 3437=5, 3448/2.9=4...(10) HA PRO 98 - H ALA 102 OK 25 83 - 31 - 4.5/483=5, 3433/3.6=4, 3437=4, 3448/2.9=4...(9) HA ARG 74 - H ALA 402 lone 6 98 - 6 - 2670=1, 6.4/1212=1 HA ARG 74 - H ALA 102 lone 6 98 - 6 - 2670=1, 6.4/1212=1 HA PHE 50 - H ALA 402 lone 5 100 - 5 - 2033=1 HA PHE 50 - H ALA 102 lone 5 100 - 5 - 2033=1 HD2 PRO 112 - H ALA 402 lone 4 99 - 4 - HD2 PRO 112 - H ALA 102 lone 4 99 - 4 - HA GLN 64 - H ALA 402 lone 1 81 - 1 - HA GLN 64 - H ALA 102 lone 1 81 - 1 - Peak 485 from n15no.peaks (3.57, 8.08, 118.45 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 101 + H ALA 102 OK 96 96 - 100 - 3.6=100 HA GLN 101 + H ALA 402 OK 78 96 - 81 - 3525=12, 2.9/467=11, 3.0/3533=10, 3.0/3530=10...(32) HD3 PRO 109 - H ALA 402 OK 13 68 - 19 - ~1590=7, ~3679=3, 3673/3.0=3, ~1587=2 HD3 PRO 109 - H ALA 102 OK 13 68 - 18 - ~1590=7, ~3679=3, 3673/2.9=3, ~1587=2 Peak 486 from n15no.peaks (7.37, 7.97, 117.89 ppm; 3.12 A): 6 out of 24 assignments used, quality = 0.89: H ARG 103 + H VAL 104 OK 53 97 - 55 - 4.7=30, 4.0/3569=5, 239/3.6=4, 3566/4.3=4...(15) H ARG 103 + H VAL 404 OK 38 97 - 39 - 3.0/739=3, 226=3, 3.7/727=3, 4.0/3569=3...(20) H ILE 100 + H VAL 404 OK 31 100 - 32 - 3.0/737=4, 4.0/1676=3, 226=2, 3583/3.2=2...(12) H ILE 100 + H VAL 104 OK 30 100 - 31 - 3.0/737=4, 4.0/1676=3, 226=2, 3583/2.9=2...(12) QE PHE 47 + H VAL 404 OK 11 100 - 11 - 91/4.7=1, 98=1 QE PHE 47 + H VAL 104 OK 11 100 - 11 - 91/4.7=1, 98=1 H TRP 72 - H VAL 404 lone 6 81 - 8 - H TRP 72 - H VAL 104 lone 6 81 - 8 - HZ2 TRP 72 - H VAL 404 lone 6 100 - 6 - HZ2 TRP 72 - H VAL 104 lone 6 100 - 5 - H ILE 100 - H GLU 341 lone 4 84 - 5 - H GLU 67 - H VAL 404 lone 4 81 - 5 - H ILE 100 - H GLU 41 lone 4 84 - 5 - H GLU 67 - H VAL 104 lone 4 81 - 5 - H ARG 103 - H GLU 341 lone 3 80 - 4 - H ARG 103 - H GLU 41 lone 3 80 - 4 - HZ2 TRP 72 - H GLU 341 lone 3 85 - 3 - HZ2 TRP 72 - H GLU 41 lone 3 85 - 3 - H TRP 72 - H GLU 341 lone 2 62 - 3 - H TRP 72 - H GLU 41 lone 2 62 - 3 - QE PHE 47 - H GLU 341 lone 2 85 - 2 - QE PHE 47 - H GLU 41 lone 2 85 - 2 - H GLU 67 - H GLU 341 lone 1 62 - 1 - H GLU 67 - H GLU 41 lone 1 62 - 1 - Peak 487 from n15no.peaks (7.46, 8.02, 116.42 ppm; 3.75 A): 5 out of 6 assignments used, quality = 0.94: H GLN 107 + H ARG 108 OK 67 100 - 67 - 4.6=53, 1232/4.4=7, 529/4.8=6, 525/3.0=4...(9) H GLN 107 + H ARG 408 OK 51 100 - 51 - 491=17, 1232/4.3=6, 529/4.8=6, 1233/4.0=5...(18) H SER 111 + H ARG 408 OK 32 99 - 33 - 553/5.9=4, 554/2.9=4, 3707/4.8=2, 3708/4.8=2...(16) H SER 111 + H ARG 108 OK 28 99 - 29 - 553/5.9=4, 554/3.0=3, 538/7.1=2, 3707/4.8=2...(13) HE21 GLN 107 + H ARG 108 OK 26 73 - 35 - 6.5=19, 6.7/491=4, 508/3.6=4, 508/3.0=2...(8) HE21 GLN 107 - H ARG 408 OK 21 73 - 29 - 2.3/1245=5, 3624/4.3=4, 508/3.6=3, 6.7/491=3...(12) Peak 488 from n15no.peaks (3.80, 6.90, 112.33 ppm; 4.41 A): 4 out of 24 assignments used, quality = 0.76: HA VAL 104 + HE22 GLN 107 OK 46 100 - 46 - 3573/1.7=10, 3588/2.3=10, 3571=7, 3.6/512=7...(12) HA VAL 104 + HE22 GLN 407 OK 46 100 - 46 - 3573/1.7=10, 3588/2.3=10, 3571=7, 3.6/512=6...(12) HD2 PRO 126 + HE22 GLN 107 OK 11 81 - 13 - 3.0/1241=4, ~1237=3, 489/1.7=2, 3.0/1243=2 HD2 PRO 126 + HE22 GLN 407 OK 10 81 - 13 - 3.0/1241=4, ~1237=3, 489/1.7=2, 3.0/1243=2 HD2 PRO 97 - HE22 GLN 107 poor 9 89 - 10 - ~505=2, 489/1.7=1, 4.8/1244=1 HD2 PRO 97 - HE22 GLN 407 poor 9 89 - 10 - ~505=2, 489/1.7=1, 4.8/1244=1 HD3 PRO 58 - HE22 GLN 107 lone 7 93 - 8 - HD3 PRO 58 - HE22 GLN 407 lone 7 93 - 8 - HD3 PRO 112 - HE22 GLN 107 lone 6 100 - 6 - 3758/4.0=1, 489/1.7=1 HD3 PRO 112 - HE22 GLN 407 lone 6 100 - 6 - 3758/3.9=1, 489/1.7=1 HA3 GLY 110 - HE22 GLN 107 lone 5 87 - 6 - 3717/6.7=1, 489/1.7=1, 8.1/504=1 HA3 GLY 110 - HE22 GLN 407 lone 5 87 - 5 - 3717/6.9=1, 489/1.7=1 HA LYS 80 - HE22 GLN 107 lone 5 97 - 5 - 6.4/325=1 HA LYS 80 - HE22 GLN 407 lone 5 97 - 5 - 6.4/325=1 HA GLU 113 - HE22 GLN 107 lone 4 100 - 4 - HA GLU 113 - HE22 GLN 407 lone 4 100 - 4 - HA LEU 62 - HE22 GLN 107 lone 3 83 - 3 - HA LEU 62 - HE22 GLN 407 lone 3 83 - 3 - HA ARG 66 - HE22 GLN 107 lone 2 100 - 2 - HA ARG 66 - HE22 GLN 407 lone 2 100 - 2 - HA2 GLY 94 - HE22 GLN 107 lone 2 95 - 2 - HA2 GLY 94 - HE22 GLN 407 lone 2 95 - 2 - HA GLU 54 - HE22 GLN 107 lone 1 57 - 1 - HA GLU 54 - HE22 GLN 407 lone 1 57 - 1 - Peak 489 from n15no.peaks (3.79, 7.49, 112.33 ppm; 4.34 A): 2 out of 22 assignments used, quality = 0.72: HA VAL 104 + HE21 GLN 107 OK 47 100 - 47 - 3573=12, 3588/2.3=9, 488/1.7=8, 2.3/3584=5...(12) HA VAL 104 + HE21 GLN 407 OK 46 100 - 47 - 3573=12, 3588/2.3=9, 488/1.7=8, 2.3/3584=6...(12) HD2 PRO 126 - HE21 GLN 107 poor 8 63 - 13 - 3.0/1237=4, ~1241=2, 488/1.7=2, 3.0/1238=2 HD2 PRO 126 - HE21 GLN 407 poor 8 63 - 13 - 3.0/1237=4, ~1241=2, 488/1.7=2, 3.0/1238=2 HD2 PRO 97 - HE21 GLN 107 lone 7 73 - 9 - 1.8/505=2, 488/1.7=2 HD2 PRO 97 - HE21 GLN 407 lone 7 73 - 9 - 1.8/505=2, 488/1.7=2 HD3 PRO 112 - HE21 GLN 107 lone 6 96 - 6 - 3758/4.0=1, 488/1.7=1 HD3 PRO 112 - HE21 GLN 407 lone 6 96 - 6 - 3758/3.9=1, 488/1.7=1 HA3 GLY 110 - HE21 GLN 107 lone 6 71 - 8 - 3717/6.7=1, 8.1/508=1 HA3 GLY 110 - HE21 GLN 407 lone 5 71 - 8 - 3717/6.9=1 HD3 PRO 58 - HE21 GLN 107 lone 4 81 - 5 - 488/1.7=1 HD3 PRO 58 - HE21 GLN 407 lone 4 81 - 5 - 488/1.7=1 HA LYS 80 - HE21 GLN 107 lone 4 100 - 4 - HA LYS 80 - HE21 GLN 407 lone 4 100 - 4 - HA GLU 113 - HE21 GLN 107 lone 4 100 - 4 - HA GLU 113 - HE21 GLN 407 lone 4 100 - 4 - HA ARG 66 - HE21 GLN 107 lone 2 99 - 2 - HA ARG 66 - HE21 GLN 407 lone 2 99 - 2 - HA LEU 62 - HE21 GLN 107 lone 2 95 - 2 - HA LEU 62 - HE21 GLN 407 lone 2 95 - 2 - HA2 GLY 94 - HE21 GLN 107 lone 2 99 - 2 - HA2 GLY 94 - HE21 GLN 407 lone 2 99 - 2 - Peak 490 from n15no.peaks (8.07, 7.46, 118.05 ppm; 3.91 A): 2 out of 6 assignments used, quality = 0.81: H GLY 106 + H GLN 107 OK 71 99 - 72 - 4.5=64, 4.5/509=5, 3.6/527=4, 6.7/1232=3...(7) H GLY 106 + H GLN 407 OK 33 99 - 34 - 492=6, 2.5/3611=5, 4.5/509=4, 6.0/1233=3...(13) H ALA 102 - H GLN 407 lone 10 99 - 10 - 2.9/526=4, 7.7/3584=1 H ALA 102 - H GLN 107 lone 10 99 - 10 - 2.9/526=4, 7.7/3584=2 H LEU 84 - H GLN 407 lone 3 65 - 5 - 5.8/3041=2 H LEU 84 - H GLN 107 lone 3 65 - 5 - 5.8/3041=2 Peak 491 from n15no.peaks (8.02, 7.46, 118.05 ppm; 3.50 A): 2 out of 10 assignments used, quality = 0.76: H ARG 108 + H GLN 107 OK 58 99 - 58 - 4.6=43, 4.4/1232=6, 4.8/529=5, 3.0/525=4...(8) H ARG 108 + H GLN 407 OK 42 99 - 43 - 487=9, 4.4/1232=5, 4.8/529=5, 4.0/1233=4...(15) H ARG 78 - H GLN 407 lone 5 100 - 5 - H ARG 78 - H GLN 107 lone 5 100 - 5 - H ARG 124 - H GLN 407 lone 3 81 - 4 - H ARG 124 - H GLN 107 lone 3 81 - 3 - H LEU 84 - H GLN 407 lone 3 71 - 4 - 5.8/3041=1 H LEU 84 - H GLN 107 lone 3 71 - 4 - 5.8/3041=1 H CYS 49 - H GLN 407 lone 2 100 - 2 - H CYS 49 - H GLN 107 lone 2 100 - 2 - Peak 492 from n15no.peaks (7.46, 8.07, 106.66 ppm; 4.86 A): 2 out of 6 assignments used, quality = 1.00: H GLN 107 + H GLY 106 OK 100 100 - 100 - 4.5=100 H GLN 107 + H GLY 406 OK 50 100 - 51 - 490=13, 3611/2.5=8, 509/4.6=7, 491/7.2=5...(15) HE21 GLN 107 - H GLY 106 OK 24 73 - 32 - 6.7/490=9, 3611/2.5=6, ~503=5, 3584/5.2=4...(9) HE21 GLN 107 - H GLY 406 OK 22 73 - 30 - 3611/2.5=5, 6.7/490=4, 3584/5.7=4, ~503=4...(11) H SER 111 - H GLY 106 OK 18 99 - 18 - 3611/2.5=2, 4.8/522=2, 487/7.6=2, 3621/6.0=1...(8) H SER 111 - H GLY 406 OK 17 99 - 18 - 3611/2.5=2, 487/7.2=2, 4.8/522=2, 3621/6.0=2...(7) Peak 493 from n15no.peaks (8.58, 8.07, 106.66 ppm; 5.09 A): 2 out of 8 assignments used, quality = 1.00: H GLN 105 + H GLY 106 OK 99 99 - 100 - 4.5=100 H GLN 105 + H GLY 406 OK 57 99 - 58 - 3602/3.6=10, 3603/4.0=9, 509/4.6=7, 3605/4.4=7...(18) H GLU 60 - H GLY 406 OK 21 99 - 21 - 3602/3.6=3, 3603/4.0=3, 509/4.6=2, 3605/4.4=2...(8) H GLU 60 - H GLY 106 OK 21 99 - 21 - 3602/3.6=3, 3603/4.0=3, 509/4.5=2, 3605/4.3=2...(8) H CYS 69 - H GLY 406 OK 17 100 - 17 - 200/7.1=3, 3605/4.4=2, 3603/4.0=2, 3602/3.6=2...(8) H CYS 69 - H GLY 106 OK 16 100 - 16 - 200/7.1=3, 3605/4.3=2, 3603/4.0=2, 3602/3.6=2...(8) H GLY 39 - H GLY 406 lone 9 99 - 9 - 3602/3.6=1, 3603/4.0=1 H GLY 39 - H GLY 106 lone 8 99 - 8 - 3603/4.0=1, 3602/3.6=1 Peak 494 from n15no.peaks (7.97, 8.58, 118.94 ppm; 3.16 A): 4 out of 12 assignments used, quality = 0.82: H VAL 104 + H GLN 105 OK 55 100 - 56 - 4.7=31, 2.9/1219=8, 3604/3.2=5, 4.0/3577=5...(14) H VAL 104 + H GLN 405 OK 49 100 - 49 - 637=12, 2.9/3581=5, 3582/3.5=5, 3604/3.3=4...(18) H ARG 70 + H GLN 405 OK 12 98 - 12 - 194=2, 3574/3.6=1 H ARG 70 + H GLN 105 OK 11 98 - 12 - 194=2 H GLY 121 - H GLN 405 lone 7 100 - 7 - 3582/3.5=1 H GLY 121 - H GLN 105 lone 7 100 - 7 - H GLU 41 - H GLN 405 lone 6 99 - 6 - 637=1 H LEU 73 - H GLN 405 lone 6 81 - 7 - 3.8/1220=2 H GLU 41 - H GLN 105 lone 6 99 - 6 - 637=1 H LEU 73 - H GLN 105 lone 6 81 - 7 - 3.8/1220=2 H ALA 115 - H GLN 405 lone 3 73 - 4 - H ALA 115 - H GLN 105 lone 3 73 - 4 - Peak 495 from n15no.peaks (7.37, 8.58, 118.94 ppm; 4.09 A): 8 out of 14 assignments used, quality = 0.93: H ARG 103 + H GLN 105 OK 48 87 - 55 - 7.9=14, 3.7/1218=9, 3.6/1594=8, 4.7/494=8...(15) H ARG 103 + H GLN 405 OK 45 87 - 52 - 3.7/1218=9, 3.6/1594=8, 4.7/494=7, 5.6/3581=4...(20) H ILE 100 + H GLN 405 OK 32 95 - 34 - 6.4/516=4, 3583/3.5=3, 486/4.7=3, 3572/3.6=3...(12) H ILE 100 + H GLN 105 OK 30 95 - 32 - 6.4/516=4, 3583/3.6=3, 486/4.7=3, 3572/3.6=3...(12) QE PHE 47 + H GLN 405 OK 20 99 - 20 - 91=4, 2.2/86=3, 3583/3.5=2, 98/4.7=1...(6) QE PHE 47 + H GLN 105 OK 19 99 - 19 - 91=4, 2.2/86=3, 98/4.7=1, 3583/3.6=1...(6) H GLU 67 + H GLN 405 OK 11 95 - 11 - H GLU 67 + H GLN 105 OK 10 95 - 11 - HZ2 TRP 72 - H GLN 405 lone 6 97 - 6 - HZ2 TRP 72 - H GLN 105 lone 6 97 - 6 - H TRP 72 - H GLN 405 lone 5 60 - 9 - 7.3/1220=1 H TRP 72 - H GLN 105 lone 5 60 - 8 - 7.3/1220=1 HH2 TRP 72 - H GLN 405 lone 2 76 - 2 - HH2 TRP 72 - H GLN 105 lone 1 76 - 2 - Peak 496 from n15no.peaks (4.13, 7.26, 110.68 ppm; 4.75 A): 6 out of 14 assignments used, quality = 0.87: HA ALA 102 + HE21 GLN 405 OK 54 100 - 55 - 1591=18, 2.1/1223=13, 497/1.7=9, 1587/3.9=7...(13) HA ALA 102 + HE21 GLN 105 OK 54 100 - 54 - 1591=17, 2.1/1223=13, 497/1.7=9, 1587/3.8=7...(13) HA GLU 99 + HE21 GLN 405 OK 12 87 - 14 - 497/1.7=3, 6.1/1224=2, 5.4/517=1, 513/6.5=1...(6) HA PRO 98 + HE21 GLN 405 OK 12 63 - 19 - 497/1.7=3, 2.3/1221=2, 513/6.5=2, ~1228=2...(6) HA GLU 99 + HE21 GLN 105 OK 11 87 - 13 - 497/1.7=2, 6.1/1224=2, 5.4/517=1, ~1229=1 HA PRO 98 + HE21 GLN 105 OK 11 63 - 17 - 497/1.7=3, 2.3/1221=2, ~1228=2, 513/6.6=2...(6) HA ARG 74 - HE21 GLN 405 lone 8 100 - 8 - 2670/7.1=2, 497/1.7=1 HA ARG 74 - HE21 GLN 105 lone 8 100 - 8 - 2670/7.1=2, 497/1.7=1 HD2 PRO 112 - HE21 GLN 405 lone 7 100 - 7 - 497/1.7=1 HD2 PRO 112 - HE21 GLN 105 lone 7 100 - 7 - 497/1.7=1 HA PHE 50 - HE21 GLN 405 lone 4 99 - 4 - HA PHE 50 - HE21 GLN 105 lone 4 99 - 4 - HA GLN 64 - HE21 GLN 105 lone 3 95 - 4 - HA GLN 64 - HE21 GLN 405 lone 3 95 - 4 - Peak 497 from n15no.peaks (4.14, 6.70, 110.68 ppm; 5.03 A): 6 out of 14 assignments used, quality = 0.88: HA ALA 102 + HE22 GLN 405 OK 51 98 - 52 - 1591/1.7=16, ~1223=11, 1587/3.9=7, 1594/6.5=6...(13) HA ALA 102 + HE22 GLN 105 OK 51 98 - 52 - 1591/1.7=16, ~1223=11, 1587/3.8=7, 1594/6.6=6...(13) HA PRO 98 + HE22 GLN 405 OK 18 83 - 22 - 496/1.7=2, 2.3/1228=2, 513/6.5=2, 1082/3.9=2...(10) HA PRO 98 + HE22 GLN 105 OK 16 83 - 19 - 496/1.7=2, 2.3/1228=2, 1082/3.8=2, 403/2.3=2...(9) HA GLU 99 + HE22 GLN 405 OK 16 97 - 16 - 496/1.7=3, 2.5/1229=2, 6.1/1230=2, 513/6.5=2...(8) HA GLU 99 + HE22 GLN 105 OK 15 97 - 15 - 496/1.7=2, 2.5/1229=2, 6.1/1230=2, 8.3/1229=2...(8) HA ARG 74 - HE22 GLN 405 lone 8 98 - 8 - 2670/7.1=3, 496/1.7=2 HA ARG 74 - HE22 GLN 105 lone 8 98 - 8 - 2670/7.1=2, 496/1.7=2 HD2 PRO 112 - HE22 GLN 405 lone 8 99 - 8 - 496/1.7=2, 522/7.1=1, 513/6.5=1 HD2 PRO 112 - HE22 GLN 105 lone 7 99 - 7 - 496/1.7=1, 522/7.1=1 HA PHE 50 - HE22 GLN 405 lone 5 100 - 5 - 8.1/1996=1 HA PHE 50 - HE22 GLN 105 lone 4 100 - 4 - 8.1/1996=1 HA GLN 64 - HE22 GLN 405 lone 2 81 - 2 - HA GLN 64 - HE22 GLN 105 lone 2 81 - 2 - Peak 498 from n15no.peaks (4.34, 8.02, 116.42 ppm; 3.90 A): 2 out of 12 assignments used, quality = 0.98: HA GLN 107 + H ARG 108 OK 95 95 - 100 - 3.6=100 HA ARG 108 + H ARG 108 OK 71 71 - 100 - 3.0=100 HA GLN 107 - H ARG 408 OK 43 95 - 46 - 2.9/491=11, 3.4/1245=4, 1424/4.3=4, 525/4.6=4...(21) HA ARG 108 - H ARG 408 OK 36 71 - 50 - 3.8/501=7, 3.8/3709=4, 3661=4, 6.5/491=4...(25) HA PRO 75 - H ARG 408 OK 33 98 - 34 - 4.8/499=4, 6.2/1250=4, 3.6/500=4, 3.6/502=3...(12) HA PRO 75 - H ARG 108 OK 33 98 - 33 - 4.8/499=4, 6.2/1250=4, 3.6/500=4, 3.6/502=3...(12) HA ARG 123 - H ARG 408 OK 14 93 - 15 - 4047=3, 2.9/609=1 HA ARG 123 - H ARG 108 OK 14 93 - 14 - 4047=3, 2.9/609=1 HA ARG 124 - H ARG 408 lone 6 68 - 8 - 5.4/4047=1 HA ARG 124 - H ARG 108 lone 5 68 - 8 - 5.4/4047=1 HA ALA 61 - H ARG 408 lone 5 73 - 7 - HA ALA 61 - H ARG 108 lone 5 73 - 7 - Peak 499 from n15no.peaks (4.14, 8.02, 116.42 ppm; 3.42 A): 6 out of 14 assignments used, quality = 0.77: HA ARG 74 + H ARG 408 OK 35 98 - 36 - 3.4/1250=7, 3.0/1248=4, 3.0/2672=3, 3.8/500=3...(13) HA ARG 74 + H ARG 108 OK 34 98 - 35 - 3.4/1250=7, 3.0/1248=4, 3.0/2672=3, 3.8/500=3...(13) HD2 PRO 112 + H ARG 408 OK 18 99 - 18 - 3679/4.8=2, 4.8/487=2, 3673/4.8=2, 526/4.6=2...(7) HD2 PRO 112 + H ARG 108 OK 17 99 - 17 - 3679/4.8=2, 3673/4.8=2, 4.8/487=2, 526/4.6=2...(7) HA ALA 102 + H ARG 408 OK 12 98 - 12 - 1590/4.8=5, 3673/4.8=2, 526/4.6=2 HA ALA 102 + H ARG 108 OK 11 98 - 11 - 1590/4.8=5, 3673/4.8=2, 526/4.6=2 HA GLU 99 - H ARG 408 lone 5 97 - 5 - 3.4/1246=2 HA GLU 99 - H ARG 108 lone 5 97 - 5 - 3.4/1246=2 HA PRO 98 - H ARG 408 lone 4 83 - 5 - 3433/4.8=1 HA PRO 98 - H ARG 108 lone 4 83 - 5 - HA PHE 50 - H ARG 408 lone 4 100 - 4 - HA PHE 50 - H ARG 108 lone 4 100 - 4 - HA GLN 64 - H ARG 408 lone 2 81 - 2 - HA GLN 64 - H ARG 108 lone 2 81 - 2 - Peak 500 from n15no.peaks (3.99, 8.02, 116.42 ppm; 4.25 A): 9 out of 24 assignments used, quality = 0.94: HD2 PRO 75 + H ARG 408 OK 52 95 - 55 - 4.8/1250=8, 3.8/499=7, 2691/2.9=6, 1.8/502=5...(19) HD2 PRO 75 + H ARG 108 OK 51 95 - 54 - 4.8/1250=8, 3.8/499=7, 2691/3.0=6, 1.8/502=5...(19) HB3 SER 111 + H ARG 408 OK 24 99 - 24 - 4.0/487=4, 4.6/499=3, 3721/2.9=2, 3724/4.6=2...(9) HB3 SER 111 + H ARG 108 OK 23 99 - 23 - 4.0/487=4, 4.6/499=3, 3722/8.3=2, 3725/7.1=2...(7) HA PRO 112 + H ARG 408 OK 17 99 - 17 - 3.6/499=4, 2.3/1248=3, 5.8/487=2, 2.3/1247=1 HA PRO 112 + H ARG 108 OK 16 99 - 16 - 3.6/499=4, 2.3/1248=3, 5.8/487=2, 3809/7.1=1 HA GLN 71 + H ARG 408 OK 15 99 - 15 - 5.4/501=2, 3632/4.1=1, 2.5/1247=1, 3.9/1245=1...(6) HA GLN 71 + H ARG 108 OK 15 99 - 15 - 5.4/501=2, 3632/4.3=1, 2.5/1247=1, 3.9/1245=1...(6) HA GLN 105 + H ARG 408 OK 11 95 - 12 - 7.0/491=4, 527/4.6=2, 8.6/1245=1 HB3 SER 79 - H ARG 408 lone 9 97 - 9 - 4.0/321=2, 3632/4.1=1 HA GLN 105 - H ARG 108 lone 8 95 - 9 - 7.0/491=5 HB3 SER 79 - H ARG 108 lone 8 97 - 9 - 4.0/321=1 QA GLY 121 - H ARG 408 lone 8 97 - 8 - 5.4/1250=1 QA GLY 121 - H ARG 108 lone 8 97 - 8 - 5.4/1250=1 HA ILE 100 - H ARG 108 poor 7 73 - 10 - 3.9/1250=1, 6.1/1246=1, 3.2/1251=1 HA ILE 100 - H ARG 408 poor 7 73 - 10 - 3.9/1250=1, 6.1/1246=1 HA ARG 46 - H ARG 408 lone 6 99 - 6 - HA ARG 46 - H ARG 108 lone 6 99 - 5 - HA PHE 92 - H ARG 108 lone 3 99 - 3 - HA PHE 92 - H ARG 408 lone 3 99 - 3 - QA GLY 127 - H ARG 408 lone 3 85 - 3 - 4.7/1246=1 QA GLY 127 - H ARG 108 lone 3 85 - 3 - 4.7/1246=1 HA GLN 91 - H ARG 408 lone 1 89 - 2 - HA GLN 91 - H ARG 108 lone 1 89 - 2 - Peak 501 from n15no.peaks (3.64, 8.02, 116.42 ppm; 3.91 A): 4 out of 6 assignments used, quality = 0.72: HD2 PRO 109 + H ARG 108 OK 48 78 - 61 - 4.8=54, 2.3/1247=3, 7.9/491=3, 3669/3.9=2 HD2 PRO 109 + H ARG 408 OK 32 78 - 41 - 1.8/3709=6, 3677/4.8=6, 3706=5, 474/5.9=3...(17) HA ARG 70 + H ARG 408 OK 11 76 - 14 - 3616/4.0=3, 213/4.1=2 HA ARG 70 + H ARG 108 OK 11 76 - 14 - 3616/4.0=3, 213/4.3=2 HA MET 83 - H ARG 408 lone 7 76 - 10 - HA MET 83 - H ARG 108 lone 7 76 - 9 - Peak 502 from n15no.peaks (3.20, 8.02, 116.42 ppm; 4.85 A): 4 out of 10 assignments used, quality = 0.93: QD ARG 74 + H ARG 408 OK 56 99 - 57 - 2.1/1250=17, 2669=8, 4.5/499=8, 3.2/1248=7...(17) QD ARG 74 + H ARG 108 OK 56 99 - 57 - 2.1/1250=16, 2669=8, 4.5/499=7, 3.2/1248=7...(15) HD3 PRO 75 + H ARG 408 OK 41 71 - 59 - 4.8/1250=10, 3.8/499=9, 1.8/500=8, 4.5/1248=6...(19) HD3 PRO 75 + H ARG 108 OK 41 71 - 58 - 4.8/1250=10, 3.8/499=9, 1.8/500=8, 4.5/1248=6...(17) HD2 ARG 70 - H ARG 408 OK 15 71 - 21 - ~1273=2, 5.2/501=2, 2578/4.8=2, 2571/4.1=2...(8) HD2 ARG 70 - H ARG 108 OK 14 71 - 20 - ~1273=2, 5.2/501=2, 2578/4.8=2, 2571/4.3=2...(8) QD ARG 124 - H ARG 408 lone 8 87 - 9 - 7.2/4047=1 QD ARG 124 - H ARG 108 lone 8 87 - 9 - 7.2/4047=1 HD2 ARG 44 - H ARG 108 lone 6 83 - 7 - ~3665=1 HD2 ARG 44 - H ARG 408 lone 6 83 - 7 - ~3665=1 Peak 503 from n15no.peaks (3.95, 6.90, 112.33 ppm; 4.76 A): 8 out of 24 assignments used, quality = 0.93: QA GLY 106 + HE22 GLN 107 OK 54 100 - 54 - 7.7=24, ~1232=10, 506/1.7=7, 4.3/504=7...(11) QA GLY 106 + HE22 GLN 407 OK 41 100 - 41 - ~1232=8, 506/1.7=6, ~3624=5, 5.3/512=5...(13) HA GLN 82 + HE22 GLN 407 OK 27 100 - 27 - ~2932=4, ~3625=3, 3192=3, 506/1.7=3...(11) HA GLN 82 + HE22 GLN 107 OK 26 100 - 26 - ~2932=4, ~3625=3, 3192=3, 506/1.7=3...(11) HA GLN 105 + HE22 GLN 107 OK 19 73 - 25 - 3.0/512=8, 5.4/488=5, 506/1.7=4, 7.9/504=3...(7) HA GLN 105 + HE22 GLN 407 OK 18 73 - 25 - 3.0/512=8, 5.4/488=5, 506/1.7=4, 6.2/1243=2...(7) HA GLN 59 + HE22 GLN 107 OK 15 99 - 15 - 3.6/512=3, 4.0/1242=1, 506/1.7=1, 4.0/2221=1 HA GLN 59 + HE22 GLN 407 OK 15 99 - 15 - 3.6/512=3, 4.0/1242=1, 506/1.7=1, 4.0/2221=1 HA GLN 71 - HE22 GLN 407 poor 10 60 - 17 - ~3626=7, 3.9/1242=2, ~272=2, 506/1.7=2...(6) HA GLN 71 - HE22 GLN 107 poor 10 60 - 16 - ~3626=6, 3.9/1242=2, 506/1.7=2, ~272=2...(6) HA LEU 89 - HE22 GLN 107 lone 8 93 - 9 - 6.2/1241=2, 3192=1, 6.0/1244=1 HA LEU 89 - HE22 GLN 407 lone 8 93 - 8 - 6.2/1241=2, 3192=1, 6.0/1244=1 QA GLY 127 - HE22 GLN 107 lone 6 87 - 7 - 4.7/1241=3, 4.7/1243=1 QA GLY 127 - HE22 GLN 407 lone 6 87 - 7 - 4.7/1241=3, 4.7/1243=1 HA ALA 116 - HE22 GLN 107 lone 6 71 - 8 - 8.3/3914=2, 8.3/3919=2, ~1622=1 HA ALA 116 - HE22 GLN 407 lone 6 71 - 8 - 8.3/3914=2, 8.3/3919=2, ~1622=1 HA ALA 115 - HE22 GLN 107 lone 5 95 - 5 - HA ALA 115 - HE22 GLN 407 lone 4 95 - 5 - QA GLY 121 - HE22 GLN 107 lone 4 65 - 6 - 5.5/628=1 QA GLY 121 - HE22 GLN 407 lone 4 65 - 5 - 5.5/628=1 HA GLN 91 - HE22 GLN 107 lone 3 83 - 3 - HA GLN 91 - HE22 GLN 407 lone 3 83 - 3 - QD PRO 38 - HE22 GLN 107 lone 1 78 - 2 - QD PRO 38 - HE22 GLN 407 lone 1 78 - 2 - Peak 504 from n15no.peaks (4.33, 6.90, 112.33 ppm; 5.04 A): 3 out of 14 assignments used, quality = 0.95: HA GLN 107 + HE22 GLN 107 OK 81 99 - 81 - 5.6=71, 508/1.7=12, ~1232=10, ~3624=7...(7) HA GLN 107 + HE22 GLN 407 OK 57 99 - 57 - 508/1.7=10, 1424/2.3=9, 3.4/1242=8, ~1232=8...(13) HA ARG 108 + HE22 GLN 107 OK 37 87 - 43 - 8.3=22, 508/1.7=6, 468/4.0=6, 1424/2.3=6...(7) HA ARG 108 - HE22 GLN 407 OK 28 87 - 32 - 1424/2.3=5, 508/1.7=5, ~1245=5, 468/3.9=5...(10) HA PRO 75 - HE22 GLN 107 OK 13 90 - 14 - 508/1.7=3, 498/6.5=2, 1424/2.3=2, 468/4.0=1...(6) HA PRO 75 - HE22 GLN 407 OK 11 90 - 13 - 508/1.7=3, 498/6.8=2, 1424/2.3=2, 468/3.9=1 HA ARG 123 - HE22 GLN 107 lone 9 99 - 9 - 508/1.7=1, 4047/6.5=1, 1424/2.3=1 HA ALA 61 - HE22 GLN 107 lone 9 89 - 10 - 5.8/512=2 HA ALA 61 - HE22 GLN 407 lone 8 89 - 9 - 5.8/512=2 HA ARG 123 - HE22 GLN 407 lone 8 99 - 8 - 508/1.7=1, 4047/6.8=1, 1424/2.3=1 HB2 SER 111 - HE22 GLN 107 lone 6 73 - 8 - 3735/6.7=1, 468/4.0=1 HB2 SER 111 - HE22 GLN 407 lone 5 73 - 7 - 3735/6.9=1, 468/3.9=1 HA LEU 122 - HE22 GLN 107 lone 3 76 - 3 - HA LEU 122 - HE22 GLN 407 lone 2 76 - 3 - Peak 505 from n15no.peaks (3.21, 7.49, 112.33 ppm; 5.26 A): 0 out of 12 assignments used, low quality = 0.44: QD ARG 74 - HE21 GLN 107 OK 21 90 - 23 - 2.1/2674=7, 2658/4.0=5, 502/6.5=4, 3620/5.6=2...(6) QD ARG 74 - HE21 GLN 407 OK 21 90 - 23 - 2.1/2674=7, 2658/3.9=5, 502/6.8=4, 3620/5.9=2 HA LEU 73 - HE21 GLN 107 OK 11 73 - 15 - 6.3/2674=3, ~3619=3, 530/6.7=2, 1854/6.5=1 HA LEU 73 - HE21 GLN 407 poor 10 73 - 13 - 6.3/2674=3, 530/6.9=2, ~3619=2, 1854/6.8=1 HD3 PRO 97 - HE21 GLN 107 poor 9 71 - 12 - 1.8/489=2, ~488=2, 4.8/1240=1, 6.4/507=1 HD3 PRO 97 - HE21 GLN 407 poor 8 71 - 12 - 1.8/489=2, ~488=2, 4.8/1240=1, 6.4/507=1 HD2 ARG 70 - HE21 GLN 107 lone 7 89 - 7 - 530/6.7=2, 502/6.5=1, 3.3/1238=1 HD2 ARG 70 - HE21 GLN 407 lone 5 89 - 6 - 530/6.9=2, 502/6.8=1 QD ARG 124 - HE21 GLN 107 lone 4 97 - 4 - QD ARG 124 - HE21 GLN 407 lone 4 97 - 4 - HD2 ARG 44 - HE21 GLN 107 lone 2 63 - 3 - HD2 ARG 44 - HE21 GLN 407 lone 1 63 - 2 - Peak 506 from n15no.peaks (3.96, 7.49, 112.33 ppm; 4.66 A): 8 out of 26 assignments used, quality = 0.94: QA GLY 106 + HE21 GLN 107 OK 53 100 - 53 - 7.7=22, ~1232=10, 4.3/508=7, 503/1.7=7...(11) QA GLY 106 + HE21 GLN 407 OK 45 100 - 45 - ~1232=8, 4.3/508=6, 3611=5, ~3624=5...(15) HA GLN 105 + HE21 GLN 407 OK 26 89 - 30 - ~512=6, 5.4/3573=5, 4.3/3584=5, 4.5/3611=3...(11) HA GLN 105 + HE21 GLN 107 OK 26 89 - 29 - ~512=6, 5.4/3573=6, 4.3/3584=5, 4.5/3611=3...(10) HA GLN 82 + HE21 GLN 407 OK 22 100 - 22 - 3.3/2932=5, 503/1.7=3, ~3625=3, 2.5/1238=2...(9) HA GLN 82 + HE21 GLN 107 OK 22 100 - 22 - 3.3/2932=5, 503/1.7=3, ~3625=3, 2.5/1238=2...(9) HA GLN 71 + HE21 GLN 107 OK 15 78 - 19 - ~3626=6, 3.9/2932=4, ~272=2, 1348/2.3=2...(7) HA GLN 71 + HE21 GLN 407 OK 15 78 - 19 - ~3626=6, 3.9/2932=4, ~272=2, 1348/2.3=2...(6) HA GLN 59 - HE21 GLN 107 lone 8 100 - 8 - 503/1.7=2 HA GLN 59 - HE21 GLN 407 lone 8 100 - 8 - 503/1.7=2 QA GLY 127 - HE21 GLN 107 lone 7 97 - 7 - 4.7/1237=3, 4.7/1238=1 QA GLY 127 - HE21 GLN 407 lone 7 97 - 7 - 4.7/1237=3, 4.7/1238=1 HA LEU 89 - HE21 GLN 107 lone 5 81 - 6 - 6.2/1237=2, 503/1.7=1 HA LEU 89 - HE21 GLN 407 lone 5 81 - 6 - 6.2/1237=2 HA PRO 112 - HE21 GLN 107 lone 3 76 - 4 - 3.6/489=1 HA PRO 112 - HE21 GLN 407 lone 3 76 - 4 - QA GLY 121 - HE21 GLN 107 lone 3 83 - 3 - HA ALA 115 - HE21 GLN 107 lone 3 83 - 3 - HA ALA 115 - HE21 GLN 407 lone 3 83 - 3 - QA GLY 121 - HE21 GLN 407 lone 3 83 - 3 - HA GLN 91 - HE21 GLN 107 lone 2 95 - 2 - HA GLN 91 - HE21 GLN 407 lone 2 95 - 2 - HA ARG 46 - HE21 GLN 107 lone 1 73 - 1 - HA ARG 46 - HE21 GLN 407 lone 1 73 - 1 - QD PRO 38 - HE21 GLN 107 lone 1 60 - 1 - QD PRO 38 - HE21 GLN 407 lone 1 60 - 1 - Peak 507 from n15no.peaks (4.18, 7.49, 112.33 ppm; 4.83 A): 4 out of 16 assignments used, quality = 0.66: HA LEU 118 + HE21 GLN 407 OK 27 99 - 27 - 3.0/1239=11, 3.8/3915=8, 3.8/3920=8, 887/3915=2 HA LEU 118 + HE21 GLN 107 OK 27 99 - 27 - 3.0/1239=11, 3.8/3915=8, 3.8/3920=8, 887/3915=2 HA ARG 103 + HE21 GLN 107 OK 20 100 - 20 - 5.4/3573=6, 4.9/3584=4, 5.1/1239=3, 6.6/1238=2...(6) HA ARG 103 + HE21 GLN 407 OK 20 100 - 20 - 5.4/3573=6, 4.9/3584=5, 5.1/1239=3, 6.6/1238=2...(6) HA GLU 76 - HE21 GLN 107 lone 9 99 - 9 - 8.0/2674=2, 5.3/508=1, 2.5/1238=1 HA GLU 76 - HE21 GLN 407 lone 8 99 - 8 - 8.0/2674=2, 5.3/508=1, 2.5/1238=1 HA PRO 98 - HE21 GLN 107 poor 8 73 - 11 - ~3443=2, 6.5/1237=2, 6.4/505=1, 2.3/1238=1 HA PRO 98 - HE21 GLN 407 poor 8 73 - 11 - ~3443=2, 6.5/1237=2, 6.4/505=1, 2.3/1238=1 HA LEU 86 - HE21 GLN 107 lone 7 100 - 7 - 5.6/1237=2, 8.9/1237=1 HA LEU 86 - HE21 GLN 407 lone 7 100 - 7 - 5.6/1237=2, 8.9/1237=1 HA3 GLY 57 - HE21 GLN 107 lone 2 76 - 3 - HA3 GLY 57 - HE21 GLN 407 lone 2 76 - 3 - HA2 GLY 39 - HE21 GLN 107 lone 1 68 - 2 - HA2 GLY 39 - HE21 GLN 407 lone 1 68 - 2 - HA GLU 67 - HE21 GLN 107 lone 1 65 - 2 - HA GLU 67 - HE21 GLN 407 lone 1 65 - 2 - Peak 508 from n15no.peaks (4.33, 7.49, 112.33 ppm; 4.50 A): 6 out of 14 assignments used, quality = 0.95: HA GLN 107 + HE21 GLN 107 OK 68 99 - 68 - 5.6=51, 504/1.7=10, ~1232=8, ~3624=5...(8) HA GLN 107 + HE21 GLN 407 OK 55 99 - 55 - 1424/2.3=9, 3.4/1236=8, 504/1.7=7, ~1232=6...(17) HA ARG 108 + HE21 GLN 107 OK 34 87 - 39 - 8.3=16, 1424/2.3=6, 468/4.0=5, 504/1.7=4...(10) HA ARG 108 + HE21 GLN 407 OK 29 87 - 34 - 1424/2.3=5, 468/3.9=4, ~1245=4, 6.1/1236=4...(15) HA PRO 75 + HE21 GLN 107 OK 15 90 - 17 - 6.2/2674=2, 7.1/505=2, 504/1.7=1, 1424/2.3=1...(8) HA PRO 75 + HE21 GLN 407 OK 14 90 - 16 - 6.2/2674=2, 7.1/505=2, 1424/2.3=1, 504/1.7=1...(8) HA ARG 123 - HE21 GLN 107 lone 8 99 - 8 - 504/1.7=1, 4047/6.5=1, 1424/2.3=1 HA ARG 123 - HE21 GLN 407 lone 7 99 - 7 - HA ALA 61 - HE21 GLN 107 lone 5 89 - 6 - 504/1.7=1 HA ALA 61 - HE21 GLN 407 lone 5 89 - 6 - HB2 SER 111 - HE21 GLN 107 lone 5 73 - 7 - 3735/6.7=1 HB2 SER 111 - HE21 GLN 407 lone 4 73 - 6 - 468/3.9=1 HA LEU 122 - HE21 GLN 107 lone 2 76 - 3 - HA LEU 122 - HE21 GLN 407 lone 2 76 - 2 - Peak 509 from n15no.peaks (8.58, 7.46, 118.05 ppm; 5.04 A): 6 out of 8 assignments used, quality = 0.91: H GLN 105 + H GLN 107 OK 66 99 - 66 - 7.9=26, 4.5/490=18, 3.6/3584=8, 3.6/3573=6...(16) H GLN 105 + H GLN 407 OK 51 99 - 52 - 4.5/490=8, 3.6/3584=6, 493/4.6=6, 3.6/3573=5...(18) H GLU 60 + H GLN 407 OK 16 99 - 16 - 493/4.6=2, 858/2.8=2, 3602/6.9=1, 3603/6.7=1...(6) H GLU 60 + H GLN 107 OK 16 99 - 15 - 493/4.5=2, 858/2.5=2, 3602/7.0=1, 3603/6.8=1...(6) H CYS 69 + H GLN 407 OK 12 100 - 12 - 6.5/529=2, 493/4.6=2, 6.2/1234=1, 3603/6.7=1 H CYS 69 + H GLN 107 OK 11 100 - 11 - 6.5/529=2, 493/4.5=2 H GLY 39 - H GLN 407 lone 5 99 - 5 - H GLY 39 - H GLN 107 lone 5 99 - 5 - Peak 510 from n15no.peaks (7.49, 6.90, 112.33 ppm; 2.40 A): 1 out of 2 assignments used, quality = 0.99: HE21 GLN 107 + HE22 GLN 107 OK 99 99 - 100 - 1.7=100 HE21 GLN 107 - HE22 GLN 407 OK 21 99 - 22 - 511=9, 1236/2.3=3, ~511=2, 2.3/1242=2...(7) Peak 511 from n15no.peaks (6.90, 7.49, 112.33 ppm; 2.40 A): 1 out of 10 assignments used, quality = 1.00: HE22 GLN 107 + HE21 GLN 107 OK 100 100 - 100 - 1.7=100 HE22 GLN 107 - HE21 GLN 407 OK 22 100 - 22 - 510=9, 2.3/1236=3, ~510=2, 1242/2.3=2...(7) HE22 GLN 59 - HE21 GLN 107 lone 1 96 - 1 - HE22 GLN 59 - HE21 GLN 407 lone 1 96 - 1 - QD PHE 92 - HE21 GLN 107 lone 1 90 - 1 - QD PHE 92 - HE21 GLN 407 lone 1 90 - 1 - HZ PHE 92 - HE21 GLN 407 lone 1 97 - 1 - HZ PHE 92 - HE21 GLN 107 lone 1 97 - 1 - H PHE 50 - HE21 GLN 407 lone 0 99 - 0 - H PHE 50 - HE21 GLN 107 lone 0 99 - 0 - Peak 512 from n15no.peaks (8.56, 6.90, 112.33 ppm; 4.91 A): 4 out of 10 assignments used, quality = 0.55: H GLN 105 + HE22 GLN 107 OK 25 92 - 27 - 3.6/488=8, 5.3/503=4, 4.4/1243=4, 509/6.7=3...(8) H GLN 105 + HE22 GLN 407 OK 24 92 - 26 - 3.6/488=8, 4.4/1243=4, 5.3/503=3, 3.6/3579=3...(7) H GLU 60 + HE22 GLN 107 OK 11 90 - 12 - 3.6/503=2, 4.8/1241=2, 5.1/2217=1 H GLU 60 + HE22 GLN 407 OK 11 90 - 12 - 3.6/503=2, 4.8/1241=2, 5.1/2217=1 H SER 79 - HE22 GLN 107 lone 7 83 - 9 - 325=4 H SER 79 - HE22 GLN 407 lone 7 83 - 8 - 325=4 H CYS 69 - HE22 GLN 107 lone 2 68 - 3 - H CYS 69 - HE22 GLN 407 lone 2 68 - 3 - H GLY 39 - HE22 GLN 107 lone 2 90 - 2 - H GLY 39 - HE22 GLN 407 lone 2 90 - 2 - Peak 513 from n15no.peaks (4.14, 8.58, 118.94 ppm; 3.82 A): 8 out of 14 assignments used, quality = 0.91: HA ALA 102 + H GLN 405 OK 51 98 - 52 - 1594=11, 2.1/1218=10, 1587/3.3=5, ~3593=5...(17) HA ALA 102 + H GLN 105 OK 46 98 - 47 - 1594=11, 2.1/1218=11, 1587/3.2=5, 3.6/495=5...(13) HA PRO 98 + H GLN 405 OK 25 83 - 30 - 2.3/1217=3, 2.3/1215=3, 3578/3.5=2, 8.4/1220=2...(12) HA PRO 98 + H GLN 105 OK 21 83 - 25 - 2.3/1217=2, 2.3/1215=2, 3578/3.6=2, 8.4/1220=2...(10) HA GLU 99 + H GLN 405 OK 18 97 - 18 - 3.6/495=3, 8.2/516=2, 3.4/2239=1, 5.4/1217=1...(8) HA GLU 99 + H GLN 105 OK 16 97 - 16 - 3.6/495=3, 8.2/516=2, 3.4/2239=1, 3578/3.6=1 HD2 PRO 112 + H GLN 405 OK 11 99 - 11 - 1.8/515=1, 522/4.6=1 HD2 PRO 112 + H GLN 105 OK 10 99 - 10 - 1.8/515=1, 522/4.5=1 HA ARG 74 - H GLN 405 lone 9 98 - 9 - 2670/4.6=3, 6.4/1220=1 HA ARG 74 - H GLN 105 lone 9 98 - 9 - 2670/4.5=3, 6.4/1220=1 HA PHE 50 - H GLN 405 lone 2 100 - 2 - HA PHE 50 - H GLN 105 lone 2 100 - 2 - HA GLN 64 - H GLN 405 lone 1 81 - 2 - HA GLN 64 - H GLN 105 lone 1 81 - 1 - Peak 514 from n15no.peaks (3.98, 8.58, 118.94 ppm; 3.30 A): 2 out of 28 assignments used, quality = 1.00: HA GLN 105 + H GLN 105 OK 100 100 - 100 - 3.0=100 HA GLN 105 + H GLN 405 OK 49 100 - 50 - 3602=9, 2.5/3603=7, 3601/3.5=5, 459/3.3=4...(24) QA GLY 106 - H GLN 105 OK 26 65 - 40 - 5.3=24, 4.4/1216=5, 2.5/509=5, 5.3/3605=3...(8) QA GLY 106 - H GLN 405 OK 19 65 - 30 - 2.5/509=4, 4.4/3603=4, 4.5/3602=4, 2.5/493=3...(11) HA GLN 59 - H GLN 405 poor 10 76 - 13 - 2.5/2212=2, 2210=1, 4.0/2220=1 HA GLN 59 - H GLN 105 poor 10 76 - 12 - 2.5/2212=2, 2210=1, 4.0/2220=1 QA GLY 121 - H GLN 405 lone 8 100 - 8 - ~3585=2, 2.5/494=1 HA PRO 112 - H GLN 405 lone 8 100 - 8 - HA PRO 112 - H GLN 105 lone 8 100 - 8 - HA PHE 92 - H GLN 405 lone 7 93 - 8 - 3231/3.5=2, 6.7/3295=1 HA PHE 92 - H GLN 105 lone 7 93 - 8 - 3231/3.6=2, 6.7/3295=1 QA GLY 121 - H GLN 105 lone 5 100 - 5 - 2.5/494=1 HD2 PRO 75 - H GLN 405 lone 5 81 - 6 - HA GLN 71 - H GLN 405 lone 4 100 - 4 - HA GLN 71 - H GLN 105 lone 4 100 - 4 - HD2 PRO 75 - H GLN 105 lone 4 81 - 5 - HB3 SER 111 - H GLN 405 lone 4 92 - 4 - HB3 SER 111 - H GLN 105 lone 3 92 - 4 - HA GLN 91 - H GLN 405 lone 3 98 - 3 - HA ARG 46 - H GLN 405 lone 2 100 - 2 - HA ARG 46 - H GLN 105 lone 2 100 - 2 - HA GLN 91 - H GLN 105 lone 2 98 - 2 - QA GLY 127 - H GLN 405 lone 1 97 - 1 - QA GLY 127 - H GLN 105 lone 1 97 - 1 - HA GLN 82 - H GLN 405 lone 1 68 - 2 - HA GLN 82 - H GLN 105 lone 1 68 - 2 - HB3 SER 79 - H GLN 405 lone 1 87 - 1 - HB3 SER 79 - H GLN 105 lone 1 87 - 1 - Peak 515 from n15no.peaks (3.80, 8.58, 118.94 ppm; 3.80 A): 2 out of 24 assignments used, quality = 1.00: HA VAL 104 + H GLN 105 OK 100 100 - 100 - 3.6=100 HA VAL 104 + H GLN 405 OK 61 100 - 62 - 3.0/494=10, 2.3/3581=9, 3575=8, 681/3.5=7...(27) HD2 PRO 97 - H GLN 405 OK 15 89 - 17 - 5.3/1220=5, 681/3.5=2, 2.3/1216=1, 6.4/513=1 HD2 PRO 97 - H GLN 105 OK 13 89 - 14 - 5.3/1220=4, 681/3.6=2, 2.3/1216=1 HD3 PRO 112 - H GLN 405 OK 11 100 - 11 - 1.8/513=2 HD3 PRO 112 - H GLN 105 OK 11 100 - 11 - 1.8/513=2 HD3 PRO 58 - H GLN 405 OK 11 93 - 11 - 3.0/1215=1 HD3 PRO 58 - H GLN 105 poor 10 93 - 11 - 3.0/1215=1 HA2 GLY 94 - H GLN 405 lone 9 95 - 9 - 6.1/3295=2, 8.5/1220=2, 6.1/3301=2, 3306/6.5=1 HA2 GLY 94 - H GLN 105 lone 9 95 - 9 - 6.1/3295=2, 6.1/3301=2, 8.5/1220=2 HA3 GLY 110 - H GLN 405 lone 8 87 - 10 - 5.1/4085=3, 7.2/516=1 HA3 GLY 110 - H GLN 105 lone 8 87 - 9 - 5.1/4085=3, 7.2/516=1 HA GLU 113 - H GLN 405 lone 6 100 - 6 - HA LEU 62 - H GLN 405 lone 5 83 - 6 - 3.0/175=2, 4.6/1671=1 HA LEU 62 - H GLN 105 lone 5 83 - 6 - 3.0/175=2, 4.6/1671=1 HA GLU 113 - H GLN 105 lone 5 100 - 5 - HA ARG 66 - H GLN 405 lone 5 100 - 4 - 3.6/495=1 HA ARG 66 - H GLN 105 lone 4 100 - 4 - HD2 PRO 126 - H GLN 405 lone 3 81 - 3 - 3.0/4085=1 HD2 PRO 126 - H GLN 105 lone 3 81 - 3 - 3.0/4085=1 HA LYS 80 - H GLN 405 lone 2 97 - 2 - HA LYS 80 - H GLN 105 lone 2 97 - 2 - HA GLU 54 - H GLN 405 lone 1 57 - 2 - HA GLU 54 - H GLN 105 lone 1 57 - 2 - Peak 516 from n15no.peaks (3.58, 8.58, 118.94 ppm; 4.31 A): 4 out of 4 assignments used, quality = 0.80: HA GLN 101 + H GLN 405 OK 43 85 - 50 - 3597/3.5=12, 4.8/1218=8, 738/4.7=7, 5.4/1594=6...(19) HA GLN 101 + H GLN 105 OK 40 85 - 47 - 3597/3.6=11, 4.8/1218=8, 738/4.7=7, 5.4/1594=6...(16) HD3 PRO 109 + H GLN 405 OK 25 85 - 29 - 3.0/4085=7, 3597/3.5=5, 738/4.7=3, 3598/4.4=2...(9) HD3 PRO 109 + H GLN 105 OK 23 85 - 27 - 3.0/4085=7, 3597/3.6=5, 7.9/509=3, 738/4.7=3...(7) Peak 517 from n15no.peaks (3.99, 7.26, 110.68 ppm; 4.94 A): 4 out of 24 assignments used, quality = 0.91: HA GLN 105 + HE21 GLN 105 OK 76 83 - 91 - 5.2=87, 460/2.3=16, ~3605=9, ~1215=7 HA GLN 105 + HE21 GLN 405 OK 40 83 - 49 - 460/2.3=7, 2.5/1222=7, 3.3/1221=6, 461/3.9=5...(13) HA ILE 100 + HE21 GLN 405 OK 21 89 - 24 - 7.4/1223=5, 8.8/1591=3, 3.2/1224=3, ~1230=2...(10) HA ILE 100 + HE21 GLN 105 OK 20 89 - 23 - 7.4/1223=5, 8.8/1591=3, 3.2/1224=3, ~1230=2...(9) HA PHE 92 - HE21 GLN 405 OK 19 100 - 19 - 6.7/3297=5, 6.7/1342=5, 520/1.7=3, 3231/7.1=2 HA PHE 92 - HE21 GLN 105 OK 19 100 - 19 - 6.7/3297=5, 6.7/1342=5, 520/1.7=3, 3231/7.3=2 HA ARG 46 - HE21 GLN 405 OK 11 95 - 12 - 3.6/131=2, 5.4/1973=1, 5.9/1972=1, 6.7/137=1 HA ARG 46 - HE21 GLN 105 OK 11 95 - 11 - 3.6/131=2, 5.4/1973=1, 5.9/1972=1, 6.7/137=1 HA GLN 71 - HE21 GLN 405 poor 9 92 - 10 - 7.6/519=5 HA GLN 71 - HE21 GLN 105 lone 9 92 - 10 - 7.6/519=5 HA PRO 112 - HE21 GLN 405 lone 7 93 - 7 - 3.6/496=1 HD2 PRO 75 - HE21 GLN 405 lone 7 99 - 7 - 3.8/496=1 HD2 PRO 75 - HE21 GLN 105 lone 7 99 - 7 - 3.8/496=1 HA PRO 112 - HE21 GLN 105 lone 6 93 - 7 - 3.6/496=1 HA GLN 91 - HE21 GLN 405 lone 5 73 - 7 - 1859/1.7=3 HA GLN 91 - HE21 GLN 105 lone 4 73 - 6 - 1859/1.7=2 HB3 SER 111 - HE21 GLN 405 lone 4 100 - 4 - HB3 SER 111 - HE21 GLN 105 lone 4 100 - 4 - QA GLY 121 - HE21 GLN 405 lone 3 89 - 3 - QA GLY 121 - HE21 GLN 105 lone 3 89 - 3 - HB3 SER 79 - HE21 GLN 405 lone 2 100 - 2 - HB3 SER 79 - HE21 GLN 105 lone 1 100 - 1 - QA GLY 127 - HE21 GLN 405 lone 1 68 - 2 - QA GLY 127 - HE21 GLN 105 lone 1 68 - 1 - Peak 518 from n15no.peaks (3.70, 7.26, 110.68 ppm; 5.43 A): 0 out of 4 assignments used, low quality = 0.00: HA VAL 88 - HE21 GLN 405 lone 7 87 - 8 - 3.2/1224=3, 6.4/1342=2, ~1230=2 HA VAL 88 - HE21 GLN 105 lone 7 87 - 8 - 3.2/1224=3, 6.4/1342=2, ~1230=1 HD3 PRO 40 - HE21 GLN 405 lone 3 100 - 3 - HD3 PRO 40 - HE21 GLN 105 lone 3 100 - 3 - Peak 519 from n15no.peaks (3.14, 7.26, 110.68 ppm; 5.50 A): 0 out of 6 assignments used, low quality = 0.39: HA CYS 69 - HE21 GLN 405 OK 22 81 - 27 - 3.0/200=7, 3.0/2547=4, 6.0/2523=3, 6.0/2519=3...(10) HA CYS 69 - HE21 GLN 105 OK 21 81 - 26 - 3.0/200=7, 3.0/2547=4, 6.0/2523=3, 6.0/2519=2...(9) HD3 ARG 108 - HE21 GLN 405 lone 3 99 - 3 - HD3 ARG 108 - HE21 GLN 105 lone 3 99 - 3 - HD3 ARG 70 - HE21 GLN 405 lone 3 65 - 4 - 8.9/2547=1 HD3 ARG 70 - HE21 GLN 105 lone 3 65 - 4 - 8.9/2547=1 Peak 520 from n15no.peaks (3.99, 6.70, 110.68 ppm; 5.50 A): 2 out of 24 assignments used, quality = 0.97: HA GLN 105 + HE22 GLN 105 OK 95 95 - 100 - 5.2=100 HA GLN 105 + HE22 GLN 405 OK 51 95 - 55 - 460/2.3=8, 461/3.9=7, 3.3/1228=7, ~3605=6...(13) HA PHE 92 - HE22 GLN 405 OK 34 99 - 34 - 6.7/1231=7, 5.4/521=5, 6.7/1230=4, 6.9/433=3...(9) HA PHE 92 - HE22 GLN 105 OK 33 99 - 33 - 6.7/1231=7, 5.4/521=5, 6.7/1230=4, 6.9/433=3...(9) HA ILE 100 - HE22 GLN 405 OK 21 73 - 28 - 6.7/1229=3, 3.2/1230=3, 517/1.7=3, 6.6/1229=3...(13) HA ILE 100 - HE22 GLN 105 OK 20 73 - 28 - 6.7/1229=3, 3.2/1230=3, 517/1.7=3, 6.6/1229=3...(13) HA GLN 91 - HE22 GLN 405 OK 14 89 - 16 - 1859=5, 8.7/521=3, 4.0/3227=1 HA GLN 91 - HE22 GLN 105 OK 12 89 - 14 - 1859=3, 8.7/521=3, 4.0/3227=1 HA PRO 112 - HE22 GLN 405 lone 8 99 - 8 - 3.6/497=1, 517/1.7=1, 461/3.9=1 HA PRO 112 - HE22 GLN 105 lone 8 99 - 8 - 3.6/497=1, 517/1.7=1 HD2 PRO 75 - HE22 GLN 405 lone 8 95 - 8 - 3.8/497=1, 517/1.7=1 HD2 PRO 75 - HE22 GLN 105 lone 7 95 - 8 - 3.8/497=1, 517/1.7=1 HA ARG 46 - HE22 GLN 405 lone 7 99 - 7 - 517/1.7=2, 7.9/1996=2 HA ARG 46 - HE22 GLN 105 lone 7 99 - 7 - 517/1.7=2, 7.9/1996=2 HA GLN 71 - HE22 GLN 405 lone 5 99 - 5 - 517/1.7=1 HA GLN 71 - HE22 GLN 105 lone 5 99 - 5 - 517/1.7=1 HB3 SER 111 - HE22 GLN 405 lone 5 99 - 5 - 4.6/497=1 HB3 SER 111 - HE22 GLN 105 lone 5 99 - 5 - 4.6/497=1 QA GLY 121 - HE22 GLN 405 lone 4 97 - 4 - QA GLY 121 - HE22 GLN 105 lone 4 97 - 4 - QA GLY 127 - HE22 GLN 405 lone 2 85 - 2 - QA GLY 127 - HE22 GLN 105 lone 2 85 - 2 - HB3 SER 79 - HE22 GLN 405 lone 2 97 - 2 - HB3 SER 79 - HE22 GLN 105 lone 2 97 - 2 - Peak 521 from n15no.peaks (3.74, 6.70, 110.68 ppm; 5.50 A): 4 out of 12 assignments used, quality = 0.79: HA LEU 93 + HE22 GLN 405 OK 34 97 - 35 - 3.9/1231=13, 3.9/1230=6, 3.6/433=6, 7.0/447=3...(9) HA LEU 93 + HE22 GLN 105 OK 33 97 - 34 - 3.9/1231=12, 3.9/1230=6, 3.6/433=6, 7.0/447=2...(8) HA3 GLY 94 + HE22 GLN 405 OK 32 92 - 35 - 6.1/1231=8, 3.0/433=7, 3.6/447=5, 4.4/1720=4...(9) HA3 GLY 94 + HE22 GLN 105 OK 31 92 - 34 - 6.1/1231=8, 3.0/433=7, 3.6/447=5, 6.1/1230=4...(8) HA VAL 88 - HE22 GLN 405 lone 5 68 - 7 - 3.2/1230=2, ~1224=2 HA VAL 88 - HE22 GLN 105 lone 5 68 - 7 - 3.2/1230=2, ~1224=2 HA LEU 45 - HE22 GLN 405 lone 3 81 - 3 - HA LEU 45 - HE22 GLN 105 lone 3 81 - 3 - HD3 PRO 126 - HE22 GLN 405 lone 2 97 - 2 - HD3 PRO 126 - HE22 GLN 105 lone 2 97 - 2 - HA LEU 84 - HE22 GLN 405 lone 2 81 - 2 - HA LEU 84 - HE22 GLN 105 lone 2 81 - 2 - Peak 522 from n15no.peaks (4.14, 8.07, 106.66 ppm; 5.10 A): 7 out of 14 assignments used, quality = 0.93: HA ALA 102 + H GLY 406 OK 50 98 - 51 - 1594/4.6=10, 1587/4.0=7, 1593=6, 1591/7.1=6...(20) HA ALA 102 + H GLY 106 OK 49 98 - 50 - 1594/4.5=10, 1587/4.0=7, 1593=6, 1591/7.1=6...(19) HA GLU 99 + H GLY 406 OK 23 97 - 24 - 5.4/3497=3, 513/4.6=3, 3.6/230=2, 2033=2...(10) HA ARG 74 + H GLY 406 OK 23 98 - 24 - 2670=7, 526/4.6=4, 499/7.2=4, ~3608=2...(6) HA PRO 98 + H GLY 406 OK 23 83 - 28 - 513/4.6=4, 3578/5.7=2, 3437=2, 1082/4.0=2...(12) HA ARG 74 + H GLY 106 OK 22 98 - 23 - 2670=7, 526/4.5=4, 499/7.6=3, ~3608=2...(6) HA GLU 99 + H GLY 106 OK 22 97 - 23 - 5.4/3497=3, 513/4.5=2, 3.6/230=2, 2033=2...(9) HA PRO 98 - H GLY 106 OK 21 83 - 26 - 513/4.5=3, 3578/5.2=2, 3437=2, 1082/4.0=2...(12) HD2 PRO 112 - H GLY 406 OK 21 99 - 21 - 526/4.6=4, 1.8/524=2, 4.8/492=2, 499/7.2=2...(7) HD2 PRO 112 - H GLY 106 OK 21 99 - 21 - 526/4.5=4, 1.8/524=2, 4.8/492=2, 499/7.6=2...(7) HA PHE 50 - H GLY 406 lone 5 100 - 5 - HA PHE 50 - H GLY 106 lone 5 100 - 5 - HA GLN 64 - H GLY 406 lone 2 81 - 2 - HA GLN 64 - H GLY 106 lone 2 81 - 2 - Peak 523 from n15no.peaks (3.97, 8.07, 106.66 ppm; 3.80 A): 2 out of 28 assignments used, quality = 1.00: HA GLN 105 + H GLY 106 OK 100 100 - 100 - 3.6=100 QA GLY 106 + H GLY 106 OK 83 83 - 100 - 2.5=100 HA GLN 105 - H GLY 406 OK 30 100 - 31 - 3602/4.6=5, 459/4.0=4, 3.0/493=4, 460/4.4=4...(11) QA GLY 106 - H GLY 406 OK 20 83 - 25 - 2.5/490=8, ~3611=3, 3611/4.6=3, 5.3/493=3...(9) HA PRO 112 - H GLY 406 lone 9 99 - 9 - 3.6/522=1 HA PRO 112 - H GLY 106 lone 9 99 - 9 - 3.6/522=1 HA GLN 59 - H GLY 406 lone 7 90 - 7 - 3.6/493=1, 2210/4.6=1 HA GLN 59 - H GLY 106 lone 7 90 - 7 - 3.6/493=1, 2210/4.5=1 QA GLY 121 - H GLY 406 lone 6 100 - 6 - HB3 SER 111 - H GLY 106 lone 6 78 - 7 - 4.0/492=1, 3724/4.5=1 HD2 PRO 75 - H GLY 106 lone 6 63 - 9 - 3.8/2670=3 HD2 PRO 75 - H GLY 406 lone 6 63 - 9 - 3.8/2670=4, 500/7.2=1 HB3 SER 111 - H GLY 406 lone 6 78 - 7 - 3724/4.6=1, 4.0/492=1 QA GLY 121 - H GLY 106 lone 6 100 - 5 - HA GLN 82 - H GLY 406 lone 4 85 - 5 - HA GLN 82 - H GLY 106 lone 4 85 - 5 - HA PHE 92 - H GLY 106 lone 4 81 - 4 - 3231/5.2=2 HA PHE 92 - H GLY 406 lone 4 81 - 4 - 3231/5.7=1 HA GLN 71 - H GLY 406 lone 3 99 - 3 - HA GLN 71 - H GLY 106 lone 3 99 - 3 - HA GLN 91 - H GLY 406 lone 2 100 - 2 - HA GLN 91 - H GLY 106 lone 2 100 - 2 - HA ARG 46 - H GLY 406 lone 2 98 - 2 - HA ARG 46 - H GLY 106 lone 2 98 - 2 - QA GLY 127 - H GLY 406 lone 1 100 - 1 - QA GLY 127 - H GLY 106 lone 1 100 - 1 - HB3 SER 79 - H GLY 406 lone 1 71 - 1 - HB3 SER 79 - H GLY 106 lone 1 71 - 1 - Peak 524 from n15no.peaks (3.82, 8.07, 106.66 ppm; 5.39 A): 11 out of 32 assignments used, quality = 0.93: HA VAL 104 + H GLY 106 OK 52 85 - 61 - 6.9=47, 3573/4.5=6, 3588/6.7=5, ~3613=4...(10) HA VAL 104 + H GLY 406 OK 39 85 - 46 - 3.6/493=8, 3575/4.6=7, 681/5.7=6, 3573/4.6=5...(18) HD3 PRO 112 + H GLY 106 OK 19 97 - 20 - 1.8/522=3, 528/4.5=3, 4.8/492=2, 3.0/1226=2...(7) HD3 PRO 112 + H GLY 406 OK 19 97 - 20 - 1.8/522=3, 528/4.6=3, 4.8/492=2, 3.0/1226=2...(7) HD3 PRO 98 + H GLY 406 OK 17 85 - 20 - ~3610=8, 3.6/522=3, 2.3/1226=2, 3.0/1227=2...(7) HD3 PRO 98 + H GLY 106 OK 17 85 - 20 - ~3610=8, 3.6/522=2, 2.3/1226=2, 3.0/1227=2...(6) HA3 GLY 110 + H GLY 106 OK 13 100 - 13 - 3717/4.5=4, 3.5/492=3, 6.9/522=1 HA3 GLY 110 + H GLY 406 OK 13 100 - 13 - 3717/4.6=4, 3.5/492=3, 6.9/522=1 HD3 PRO 58 + H GLY 406 OK 11 100 - 11 - 3.0/1227=1, 3.0/1226=1, 8.4/493=1, 515/4.6=1 HD3 PRO 58 + H GLY 106 OK 11 100 - 11 - 3.0/1227=1, 8.4/493=1, 3.0/1226=1 HD2 PRO 97 + H GLY 406 OK 10 100 - 10 - 681/5.7=2, 6.4/522=2, 515/4.6=1, 2.3/1226=1 HD2 PRO 97 - H GLY 106 lone 10 100 - 10 - 681/5.2=2, 6.4/522=1, 515/4.5=1, 2.3/1226=1 HA GLU 113 - H GLY 406 lone 8 87 - 9 - 528/4.6=1, 7.2/522=1, 5.2/1226=1 HA GLU 113 - H GLY 106 lone 8 87 - 9 - 528/4.5=1, 7.2/522=1, 5.2/1226=1 HA ARG 48 - H GLY 406 lone 6 87 - 7 - 1996/7.1=2, 1998/7.1=1, 1999/7.2=1 HA ARG 48 - H GLY 106 lone 5 87 - 6 - 1996/7.1=2, 1998/7.1=1 HA GLU 81 - H GLY 406 lone 5 89 - 6 - HA GLU 81 - H GLY 106 lone 5 89 - 6 - HA ARG 66 - H GLY 406 lone 3 90 - 3 - HA ARG 66 - H GLY 106 lone 3 90 - 3 - HD2 PRO 126 - H GLY 406 lone 3 99 - 3 - HD2 PRO 126 - H GLY 106 lone 3 99 - 3 - HA2 GLY 94 - H GLY 406 lone 3 63 - 5 - 3306/7.1=1 HA2 GLY 94 - H GLY 106 lone 3 63 - 5 - 3306/7.1=1 HA LYS 80 - H GLY 406 lone 3 68 - 4 - HA LYS 80 - H GLY 106 lone 3 68 - 4 - HD2 PRO 40 - H GLY 406 lone 2 60 - 3 - HD2 PRO 40 - H GLY 106 lone 2 60 - 3 - HA GLU 54 - H GLY 406 lone 1 92 - 1 - HA GLU 54 - H GLY 106 lone 1 92 - 1 - QA GLY 128 - H GLY 406 lone 1 78 - 1 - QA GLY 128 - H GLY 106 lone 1 78 - 1 - Peak 525 from n15no.peaks (4.34, 7.46, 118.05 ppm; 3.43 A): 2 out of 12 assignments used, quality = 0.97: HA GLN 107 + H GLN 107 OK 95 95 - 100 - 2.9=100 HA GLN 107 + H GLN 407 OK 45 95 - 48 - 3.6/491=7, 2.5/1233=7, 3.4/1232=6, 3623=5...(23) HA ARG 108 - H GLN 107 OK 32 71 - 45 - 6.5=15, 3.0/491=12, 3.8/529=7, 468/3.2=4...(12) HA ARG 108 - H GLN 407 OK 27 71 - 39 - 3.0/491=9, 3.8/529=6, 468/3.3=3, 5.4/1233=3...(15) HA PRO 75 - H GLN 407 OK 13 98 - 14 - 4.8/526=2, 6.2/2674=1, 3.5/1234=1, 498/4.6=1 HA PRO 75 - H GLN 107 OK 13 98 - 13 - 4.8/526=2, 6.2/2674=1, 3.5/1234=1, 498/4.6=1 HA ARG 123 - H GLN 407 lone 5 93 - 6 - HA ARG 123 - H GLN 107 lone 5 93 - 5 - HA ALA 61 - H GLN 407 lone 4 73 - 5 - HA ALA 61 - H GLN 107 lone 4 73 - 5 - HA ARG 124 - H GLN 407 lone 2 68 - 3 - HA ARG 124 - H GLN 107 lone 2 68 - 3 - Peak 526 from n15no.peaks (4.13, 7.46, 118.05 ppm; 4.07 A): 6 out of 16 assignments used, quality = 0.79: HA ARG 74 + H GLN 407 OK 25 99 - 25 - 499/4.6=4, 3.4/2674=4, 2670/4.6=3, 5.3/530=2...(11) HA ARG 74 + H GLN 107 OK 24 99 - 24 - 499/4.6=4, 3.4/2674=4, 2670/4.5=3, 5.3/530=2...(10) HD2 PRO 112 + H GLN 407 OK 23 99 - 23 - 1.8/528=3, 499/4.6=2, 4.6/3724=2, 4.6/3735=2...(7) HA ALA 102 + H GLN 407 OK 23 99 - 23 - 1593/4.6=3, 1590/7.9=2, 2.9/490=2, 1594/8.0=2...(10) HD2 PRO 112 + H GLN 107 OK 22 99 - 22 - 1.8/528=3, 499/4.6=2, 4.6/3724=2, 4.6/3735=2...(8) HA ALA 102 + H GLN 107 OK 21 99 - 21 - 1593/4.5=3, 2.9/490=2, 6.9/3584=2, 1590/7.9=2...(9) HA GLU 99 - H GLN 407 lone 5 71 - 7 - 522/4.6=1 HA GLU 99 - H GLN 107 lone 4 71 - 6 - 522/4.5=1 HA PHE 50 - H GLN 407 lone 2 92 - 3 - HA PHE 50 - H GLN 107 lone 2 92 - 2 - HA GLN 64 - H GLN 407 lone 2 99 - 2 - HA GLN 64 - H GLN 107 lone 2 99 - 2 - HA TYR 52 - H GLN 407 lone 0 71 - 1 - HA TYR 52 - H GLN 107 lone 0 71 - 1 - HA ALA 63 - H GLN 407 lone 0 71 - 1 - HA ALA 63 - H GLN 107 lone 0 71 - 1 - Peak 527 from n15no.peaks (3.97, 7.46, 118.05 ppm; 3.42 A): 4 out of 28 assignments used, quality = 0.94: QA GLY 106 + H GLN 107 OK 83 83 - 100 - 2.5=100 HA GLN 105 + H GLN 107 OK 37 100 - 37 - 7.0=11, 3.6/490=11, 3.0/509=5, 4.3/3584=3...(10) QA GLY 106 + H GLN 407 OK 31 83 - 37 - 2.5/490=6, 3611=4, 4.3/1233=4, 4.3/525=3...(14) HA GLN 105 + H GLN 407 OK 25 100 - 26 - 3.6/490=5, 3.0/509=4, 4.5/3611=3, 4.3/3584=2...(8) HA PRO 112 - H GLN 407 OK 12 99 - 12 - 3.6/526=3, 3.6/528=1 HA PRO 112 - H GLN 107 OK 12 99 - 12 - 3.6/526=3, 3.6/528=1 HD2 PRO 75 - H GLN 407 OK 11 63 - 18 - 3.8/526=3, 4.8/2674=2, 2.2/1234=2, 500/4.6=2...(7) HD2 PRO 75 - H GLN 107 OK 11 63 - 17 - 3.8/526=3, 4.8/2674=2, 2.2/1234=2, 500/4.6=2...(6) HB3 SER 111 - H GLN 407 poor 10 78 - 13 - 4.6/526=2, 1.8/3735=2, 3724=1, 4.6/528=1 HB3 SER 111 - H GLN 107 poor 10 78 - 12 - 4.6/526=2, 1.8/3735=2, 3724=1, 4.6/528=1 HA GLN 71 - H GLN 407 lone 8 99 - 8 - 3.9/2932=2, 5.4/529=1 HA GLN 71 - H GLN 107 lone 7 99 - 7 - 3.9/2932=2, 5.4/529=1 HA GLN 82 - H GLN 107 lone 7 85 - 8 - 3.3/2932=2, 2.5/1234=1 HA GLN 82 - H GLN 407 lone 7 85 - 8 - 3.3/2932=2, 2.5/1234=1 QA GLY 121 - H GLN 107 lone 5 100 - 5 - QA GLY 121 - H GLN 407 lone 5 100 - 5 - HA GLN 59 - H GLN 407 lone 4 90 - 5 - 3.6/509=1 HA GLN 59 - H GLN 107 lone 4 90 - 5 - 3.6/509=1 QA GLY 127 - H GLN 107 lone 2 100 - 2 - QA GLY 127 - H GLN 407 lone 2 100 - 2 - HA ARG 46 - H GLN 407 lone 2 98 - 2 - HA ARG 46 - H GLN 107 lone 2 98 - 2 - HA PHE 92 - H GLN 407 lone 2 81 - 2 - HA PHE 92 - H GLN 107 lone 2 81 - 2 - HA GLN 91 - H GLN 407 lone 2 100 - 2 - HA GLN 91 - H GLN 107 lone 1 100 - 1 - HB3 SER 79 - H GLN 407 lone 1 71 - 2 - HB3 SER 79 - H GLN 107 lone 1 71 - 2 - Peak 528 from n15no.peaks (3.82, 7.46, 118.05 ppm; 4.15 A): 8 out of 32 assignments used, quality = 0.91: HA VAL 104 + H GLN 107 OK 37 85 - 44 - 3.6/509=7, 2.3/3584=6, 6.9/490=6, 3573=6...(15) HA VAL 104 + H GLN 407 OK 34 85 - 40 - 3.6/509=6, 3573=5, 3588/4.3=5, 2.3/3584=5...(18) HA3 GLY 110 + H GLN 107 OK 32 100 - 32 - 3717=5, 3.0/538=4, 1.8/3719=4, 7.2/529=4...(11) HA3 GLY 110 + H GLN 407 OK 30 100 - 30 - 3717=5, 3.0/538=4, 1.8/3719=4, 7.2/529=3...(11) HD3 PRO 112 + H GLN 407 OK 22 97 - 22 - 1.8/526=6, 4.6/3724=2, 4.6/3735=2, 3758/3.3=1...(7) HD3 PRO 112 + H GLN 107 OK 22 97 - 22 - 1.8/526=6, 4.6/3724=2, 4.6/3735=2, 3758/3.2=1...(8) HA GLU 113 + H GLN 407 OK 12 87 - 14 - 3.6/563=3, 5.3/3857=2, 7.2/526=1, 7.2/3868=1 HA GLU 113 + H GLN 107 OK 12 87 - 14 - 3.6/563=3, 5.3/3857=2, 7.2/526=1, 7.2/3868=1 HD3 PRO 98 - H GLN 107 lone 8 85 - 9 - ~3610=5 HD3 PRO 98 - H GLN 407 lone 7 85 - 9 - ~3610=4 HD2 PRO 97 - H GLN 407 lone 6 100 - 6 - 1.8/530=1 HD2 PRO 97 - H GLN 107 lone 6 100 - 6 - 1.8/530=1 HD3 PRO 58 - H GLN 407 lone 5 100 - 5 - HD3 PRO 58 - H GLN 107 lone 5 100 - 5 - HA ARG 48 - H GLN 407 lone 5 87 - 6 - ~147=1, 1999/4.6=1 HD2 PRO 126 - H GLN 107 lone 5 99 - 5 - HD2 PRO 126 - H GLN 407 lone 5 99 - 5 - HA ARG 48 - H GLN 107 lone 5 87 - 5 - ~147=1, 1999/4.6=1 HA GLU 81 - H GLN 407 lone 4 89 - 5 - HA GLU 81 - H GLN 107 lone 4 89 - 5 - HA ARG 66 - H GLN 407 lone 2 90 - 2 - HA ARG 66 - H GLN 107 lone 2 90 - 2 - HA LYS 80 - H GLN 407 lone 2 68 - 3 - HA LYS 80 - H GLN 107 lone 2 68 - 3 - QA GLY 128 - H GLN 107 lone 1 78 - 2 - QA GLY 128 - H GLN 407 lone 1 78 - 2 - HA2 GLY 94 - H GLN 407 lone 1 63 - 2 - HA2 GLY 94 - H GLN 107 lone 1 63 - 2 - HA GLU 54 - H GLN 407 lone 1 92 - 1 - HA GLU 54 - H GLN 107 lone 1 92 - 1 - HD2 PRO 40 - H GLN 407 lone 1 60 - 1 - HD2 PRO 40 - H GLN 107 lone 1 60 - 1 - Peak 529 from n15no.peaks (3.61, 7.46, 118.05 ppm; 4.30 A): 4 out of 4 assignments used, quality = 0.81: HD3 PRO 109 + H GLN 107 OK 52 97 - 53 - 7.9=16, 4.8/491=11, 3616/3.2=9, 1.8/3707=5...(12) HD3 PRO 109 + H GLN 407 OK 47 97 - 48 - 4.8/491=8, 3616/3.3=7, 3.0/1234=5, 3708=5...(16) HA ARG 70 + H GLN 407 OK 15 99 - 15 - 3616/3.3=4, 2.5/1234=2, 5.2/530=2, 213/6.5=1 HA ARG 70 + H GLN 107 OK 14 99 - 14 - 3616/3.2=4, 2.5/1234=2, 5.2/530=2, 213/6.9=1 Peak 530 from n15no.peaks (3.23, 7.46, 118.05 ppm; 5.32 A): 6 out of 12 assignments used, quality = 0.71: HA LEU 73 + H GLN 407 OK 22 98 - 22 - 5.3/526=5, 6.3/2674=4, 1854/4.6=3, ~318=2...(6) HA LEU 73 + H GLN 107 OK 22 98 - 22 - 5.3/526=4, 6.3/2674=4, 1854/4.6=3, ~318=2...(6) QD ARG 103 + H GLN 107 OK 20 87 - 23 - 6.1/3584=5, 7.6/509=5, 7.2/3573=3, 7.3/526=2...(8) QD ARG 103 + H GLN 407 OK 18 87 - 21 - 6.1/3584=4, 7.6/509=4, 7.2/3573=3, 7.3/526=3...(7) HD2 ARG 70 + H GLN 407 OK 16 100 - 16 - 5.2/529=3, 3.3/1234=2, 2571/6.5=2, 2578/7.9=2 HD2 ARG 70 + H GLN 107 OK 15 100 - 15 - 5.2/529=3, 3.3/1234=2, 2578/7.9=2, 2571/6.9=2 HD3 PRO 97 - H GLN 107 lone 8 97 - 8 - 505/6.7=1, 1.8/528=1 HD3 PRO 97 - H GLN 407 lone 8 97 - 8 - 505/6.9=1, 1.8/528=1 QD ARG 124 - H GLN 407 lone 5 100 - 5 - QD ARG 124 - H GLN 107 lone 5 100 - 5 - QD ARG 46 - H GLN 107 lone 2 63 - 3 - QD ARG 46 - H GLN 407 lone 2 63 - 3 - Peak 531 from n15no.peaks (7.91, 7.83, 119.62 ppm; 2.86 A): 2 out of 8 assignments used, quality = 0.63: H VAL 119 + H LEU 118 OK 46 100 - 46 - 4.6=23, 1311/3.9=6, 1310/3.9=4, 8.0/574=4...(13) H VAL 119 + H LEU 418 OK 32 100 - 32 - 1311/4.0=5, 585/3.0=4, 1310/4.0=3, 4.9/3916=2...(18) H GLN 91 - H LEU 118 lone 6 95 - 6 - 1152/2.9=2 H GLN 91 - H LEU 418 lone 6 95 - 6 - 1152/3.0=2 H GLN 91 - H ARG 123 lone 1 40 - 2 - H GLN 91 - H ARG 423 lone 1 40 - 2 - H VAL 119 - H ARG 423 lone 0 46 - 0 - H VAL 119 - H ARG 123 lone 0 46 - 0 - Peak 532 from n15no.peaks (8.39, 7.90, 119.43 ppm; 3.33 A): 2 out of 6 assignments used, quality = 0.88: H ASP 120 + H VAL 419 OK 68 100 - 68 - 599=23, 3.6/583=9, 623/3.0=9, 4.3/1312=8...(19) H ASP 120 + H VAL 119 OK 64 100 - 64 - 4.6=37, 4.3/1312=8, 2.9/626=8, 806/4.0=7...(16) H ALA 55 - H VAL 419 lone 7 98 - 7 - 3968/4.0=1, 3965/3.0=1, 3981/4.0=1, 3970/4.0=1 H ALA 55 - H VAL 119 lone 7 98 - 7 - 3968/4.0=1, 3965/3.0=1, 3981/4.0=1 H ARG 48 - H VAL 419 lone 1 78 - 1 - H ARG 48 - H VAL 119 lone 1 78 - 1 - Peak 533 from n15no.peaks (8.51, 7.76, 120.22 ppm; 3.14 A): 6 out of 12 assignments used, quality = 0.88: H ALA 116 + H ALA 117 OK 59 100 - 59 - 4.6=32, 2.9/1294=14, 5.2/1296=6, 3.7/1295=6...(12) H ALA 116 + H ALA 417 OK 41 100 - 41 - 631=9, 2.9/1294=7, 3.7/1295=4, 981/3.6=4...(15) H LEU 89 + H ALA 417 OK 18 100 - 18 - 412=3, 4.3/1298=3, 4.0/1889=1, 3.0/576=1 H LEU 89 + H ALA 117 OK 17 100 - 17 - 412=3, 4.3/1298=3, 4.0/1889=1, 3.0/576=1 H GLN 59 + H ALA 417 OK 16 85 - 19 - 840/3.6=4, 4.1/1290=2, 2.9/2216=2, 1693/2.9=1 H GLN 59 + H ALA 117 OK 15 85 - 18 - 840/3.7=4, 4.1/1290=2, 2.9/2216=2, 1693/2.9=1 H LEU 68 - H ALA 417 lone 8 100 - 8 - 631=1 H LEU 68 - H ALA 117 lone 7 100 - 7 - 631=1 H GLN 101 - H ALA 417 lone 4 96 - 4 - H GLN 101 - H ALA 117 lone 4 96 - 4 - H GLY 127 - H ALA 417 lone 1 85 - 1 - H GLY 127 - H ALA 117 lone 1 85 - 1 - Peak 534 from n15no.peaks (7.83, 7.95, 121.30 ppm; 2.92 A): 4 out of 10 assignments used, quality = 0.84: H GLU 114 + H ALA 115 OK 49 100 - 49 - 4.6=25, 3.4/3859=6, 1689/2.9=4, 4.8/3870=3...(12) H GLU 114 + H ALA 415 OK 40 100 - 40 - 3.4/3859=4, 3.0/568=4, 570/3.6=4, 1689/2.9=4...(17) H LEU 118 + H ALA 115 OK 29 100 - 29 - 8.7/1284=5, 574/7.7=3, 586/2.9=3, 2.9/1857=2...(14) H LEU 118 + H ALA 415 OK 25 100 - 26 - 586/2.9=2, 2.9/1857=2, 1689/2.9=2, 8.7/1284=2...(12) H GLN 82 - H ALA 415 poor 9 87 - 10 - 1057/5.0=1 H GLN 82 - H ALA 115 lone 8 87 - 9 - 1057/5.2=1 H ARG 123 - H ALA 415 lone 4 65 - 6 - 5.0/3996=2, 5.5/3990=2 H ARG 123 - H ALA 115 lone 4 65 - 6 - 5.0/3996=2, 5.5/3990=2 H ALA 43 - H ALA 415 lone 2 65 - 2 - H ALA 43 - H ALA 115 lone 1 65 - 2 - Peak 535 from n15no.peaks (8.92, 7.83, 120.84 ppm; 3.31 A): 4 out of 4 assignments used, quality = 0.95: H GLU 113 + H GLU 114 OK 66 99 - 67 - 4.6=38, 1268/4.6=6, 3861/3.4=5, 1267/5.4=4...(18) H GLU 113 + H GLU 414 OK 62 99 - 62 - 536=13, 1267/5.1=5, 1268/4.5=5, 1266/5.1=4...(28) H GLY 110 + H GLU 414 OK 38 100 - 38 - 4.6/563=5, 539=4, 5.7/572=4, 3861/3.4=4...(16) H GLY 110 + H GLU 114 OK 37 100 - 37 - 4.6/563=5, 539=4, 5.7/572=4, 3861/3.4=3...(15) Peak 536 from n15no.peaks (7.83, 8.93, 117.42 ppm; 3.47 A): 2 out of 10 assignments used, quality = 0.91: H GLU 114 + H GLU 113 OK 73 100 - 73 - 4.6=44, 4.6/1268=6, 3.4/3861=5, 3.0/3875=5...(23) H GLU 114 + H GLU 413 OK 68 100 - 68 - 535=15, 4.6/1268=5, 3.4/3861=5, 5.4/1267=5...(37) H LEU 118 - H GLU 413 OK 19 100 - 19 - 5.9/1663=3, 3822/3.0=2, 3817/4.6=1, 7.9/634=1...(7) H GLN 82 - H GLU 413 OK 18 87 - 21 - 1059/3.8=4, 1056/4.6=2, 3822/3.0=2, 3819/4.6=2...(7) H LEU 118 - H GLU 113 OK 18 100 - 18 - 5.9/1663=2, 3822/2.9=2, 7.9/634=1, 3803/3.6=1...(7) H GLN 82 - H GLU 113 OK 17 87 - 19 - 1059/4.0=3, 3822/2.9=2, 1056/5.2=2, 3828/4.0=2...(6) H ARG 123 - H GLU 413 lone 2 65 - 3 - H ARG 123 - H GLU 113 lone 2 65 - 3 - H ALA 43 - H GLU 413 lone 2 65 - 3 - H ALA 43 - H GLU 113 lone 2 65 - 2 - Peak 537 from n15no.peaks (8.92, 7.45, 111.47 ppm; 3.28 A): 4 out of 4 assignments used, quality = 0.97: H GLY 110 + H SER 411 OK 63 100 - 63 - 538=15, 3.6/553=6, 559/2.9=6, 3.0/3717=6...(24) H GLY 110 + H SER 111 OK 62 100 - 62 - 4.6=35, 559/2.9=6, 3.6/553=6, 3.9/1261=4...(14) H GLU 113 + H SER 411 OK 53 99 - 54 - 545/2.9=8, 4.6/563=5, 550/4.0=4, 3718/3.6=4...(24) H GLU 113 + H SER 111 OK 51 99 - 52 - 7.6=8, 545/2.9=8, 4.6/563=5, 550/4.0=4...(22) Peak 538 from n15no.peaks (7.45, 8.92, 107.40 ppm; 3.51 A): 4 out of 4 assignments used, quality = 0.93: H SER 111 + H GLY 110 OK 68 99 - 69 - 4.6=43, 2.9/559=8, 553/3.6=7, 1261/3.9=4...(15) H SER 111 + H GLY 410 OK 66 99 - 66 - 537=14, 2.9/559=7, 553/3.6=7, 3717/2.9=7...(25) H GLN 107 + H GLY 110 OK 21 92 - 23 - 529/5.6=4, 3717/3.0=3, 491/7.1=3, 1234/3.9=2...(7) H GLN 107 + H GLY 410 OK 20 92 - 22 - 529/5.6=3, 3717/2.9=3, 3719/2.9=2, 1234/4.3=2...(7) Peak 539 from n15no.peaks (7.82, 8.92, 107.40 ppm; 5.09 A): 3 out of 8 assignments used, quality = 0.93: H GLU 114 + H GLY 410 OK 71 100 - 71 - 563/4.6=13, 535=9, 572/6.4=9, 4.6/540=8...(31) H GLU 114 + H GLY 110 OK 69 100 - 70 - 563/4.6=13, 572/5.7=10, 535=9, 4.6/540=8...(29) H LEU 118 + H GLY 110 OK 23 98 - 23 - 5.9/1663=3, 4.8/1257=2, 541/4.6=2, 4.8/1257=2...(7) H LEU 118 - H GLY 410 OK 22 98 - 23 - 5.9/1663=3, 541/4.6=2, 4.8/1257=2, 4.8/1257=2...(7) H GLN 82 - H GLY 410 OK 12 71 - 16 - 541/4.6=2, 342/3.6=1, 1062/4.3=1, 1059/4.3=1 H GLN 82 - H GLY 110 OK 12 71 - 16 - 541/4.6=2, 342/3.6=1, 1062/3.9=1, 1059/3.9=1 H ARG 123 - H GLY 110 lone 4 83 - 4 - H ARG 123 - H GLY 410 lone 4 83 - 4 - Peak 540 from n15no.peaks (7.93, 8.92, 107.40 ppm; 5.16 A): 4 out of 10 assignments used, quality = 0.91: H ALA 115 + H GLY 410 OK 67 95 - 71 - 566/4.6=13, 573/3.6=11, 564=10, 4.6/539=9...(22) H ALA 115 + H GLY 110 OK 67 95 - 71 - 566/4.6=12, 573/3.6=11, 564=10, 4.6/539=8...(23) H GLY 128 + H GLY 110 OK 12 99 - 12 - 2.5/3499=5, 288/7.8=1, 542/4.6=1 H GLY 128 + H GLY 410 OK 11 99 - 11 - 2.5/3499=5, 288/7.7=1, 542/4.6=1 H GLU 41 - H GLY 110 poor 9 60 - 16 - 3.0/560=3, 3703/3.9=2, ~3711=2, 118/3.6=2...(6) H GLU 41 - H GLY 410 poor 9 60 - 15 - 3.0/560=3, 3703/4.3=2, ~3711=2, 118/3.6=2...(6) H ARG 70 - H GLY 410 poor 7 63 - 11 - 3704/4.3=2, 3703/4.3=2, 197/5.6=2, 3698/5.0=1 H ARG 70 - H GLY 110 poor 6 63 - 10 - 3704/3.9=2, 3703/3.9=2, 197/5.6=2, 3698/5.0=1 H GLN 91 - H GLY 410 lone 6 90 - 7 - 7.7/1258=2 H GLN 91 - H GLY 110 lone 6 90 - 7 - 7.7/1258=2 Peak 541 from n15no.peaks (7.83, 7.45, 111.47 ppm; 4.00 A): 2 out of 10 assignments used, quality = 0.91: H GLU 114 + H SER 411 OK 71 100 - 71 - 563=21, 3.4/3857=12, 572/2.9=11, 4.6/566=8...(25) H GLU 114 + H SER 111 OK 67 100 - 67 - 563=20, 3.4/3857=12, 572/2.9=10, 4.6/566=8...(20) H LEU 118 - H SER 411 OK 16 100 - 16 - 8.7/1263=2, 4.8/1265=2, 539/4.6=2, 4.8/1265=1 H LEU 118 - H SER 111 OK 16 100 - 16 - 8.7/1263=2, 4.8/1265=2, 539/4.6=2, 4.8/1265=1...(6) H GLN 82 - H SER 411 OK 15 87 - 17 - ~2924=5 H GLN 82 - H SER 111 OK 14 87 - 16 - ~2924=5 H ALA 43 - H SER 411 lone 3 65 - 5 - H ALA 43 - H SER 111 lone 3 65 - 5 - H ARG 123 - H SER 411 lone 2 65 - 3 - H ARG 123 - H SER 111 lone 2 65 - 3 - Peak 542 from n15no.peaks (7.94, 7.45, 111.47 ppm; 4.17 A): 2 out of 14 assignments used, quality = 0.90: H ALA 115 + H SER 411 OK 69 100 - 70 - 566=21, 4.0/3857=12, 2.9/1263=10, 4.6/563=9...(22) H ALA 115 + H SER 111 OK 67 100 - 67 - 566=20, 4.0/3857=11, 2.9/1263=10, 4.6/563=9...(20) H GLU 41 - H SER 411 poor 9 81 - 11 - 3.0/553=2 H GLU 41 - H SER 111 poor 9 81 - 11 - 3.0/553=2 H VAL 104 - H SER 411 poor 8 73 - 11 - 2.9/3584=1 H GLY 128 - H SER 411 lone 8 100 - 8 - 288/4.8=2 H VAL 104 - H SER 111 poor 8 73 - 11 - 2.9/3584=1 H GLY 128 - H SER 111 lone 8 100 - 8 - 288/4.8=2 H GLN 91 - H SER 411 lone 6 73 - 9 - 7.7/3194=3, 7.7/3199=2 H GLN 91 - H SER 111 lone 6 73 - 9 - 7.7/3194=3, 7.7/3199=2 H ARG 70 - H SER 411 lone 6 83 - 7 - H ARG 70 - H SER 111 lone 5 83 - 7 - H GLY 121 - H SER 411 lone 2 73 - 3 - H GLY 121 - H SER 111 lone 2 73 - 3 - Peak 543 from n15no.peaks (7.94, 8.93, 117.42 ppm; 4.47 A): 2 out of 14 assignments used, quality = 0.94: H ALA 115 + H GLU 413 OK 77 100 - 77 - 564=14, 3804/3.5=9, 4.6/536=9, 2.9/1270=7...(30) H ALA 115 + H GLU 113 OK 73 100 - 74 - 7.7=20, 4.6/535=9, 3804/3.6=8, 4.0/3861=8...(24) H GLY 128 - H GLU 413 OK 25 100 - 25 - 2.5/3499=9, 288/3.0=7, 288/5.6=2, 3804/3.5=2 H GLY 128 - H GLU 113 OK 25 100 - 25 - 2.5/3499=9, 288/2.9=7, 288/5.6=2, 3804/3.6=2 H VAL 104 - H GLU 413 poor 8 73 - 10 - 3804/3.5=2, 2.9/1272=1 H VAL 104 - H GLU 113 lone 7 73 - 10 - 3804/3.6=1, 2.9/1272=1 H GLN 91 - H GLU 413 lone 6 73 - 8 - H GLU 41 - H GLU 413 lone 6 81 - 7 - H GLN 91 - H GLU 113 lone 6 73 - 8 - H GLU 41 - H GLU 113 lone 5 81 - 7 - H ARG 70 - H GLU 413 lone 4 83 - 5 - H ARG 70 - H GLU 113 lone 4 83 - 5 - H GLY 121 - H GLU 413 lone 4 73 - 6 - H GLY 121 - H GLU 113 lone 4 73 - 5 - Peak 544 from n15no.peaks (8.51, 8.93, 117.42 ppm; 4.88 A): 4 out of 12 assignments used, quality = 0.94: H ALA 116 + H GLU 413 OK 68 100 - 68 - 634=13, 2.9/1663=10, 4.6/564=8, 3.7/1270=8...(25) H ALA 116 + H GLU 113 OK 65 100 - 65 - 634=13, 2.9/1663=10, 4.6/543=8, 3.7/1270=8...(21) H LEU 89 + H GLU 413 OK 25 100 - 26 - 3805/3.5=4, 3811/5.0=4, 3813/5.0=4, 3824/3.0=3...(6) H LEU 89 + H GLU 113 OK 25 100 - 25 - 3805/3.6=4, 3811/5.0=4, 3813/5.0=4, 3824/2.9=3...(6) H GLN 59 - H GLU 413 OK 24 85 - 29 - 836/4.6=3, 3874/6.3=2, 3860/6.2=2, 835/4.6=2...(13) H GLN 59 - H GLU 113 OK 23 85 - 28 - 836/5.2=3, 3874/6.4=2, 3860/6.1=2, 839/8.0=2...(13) H LEU 68 - H GLU 413 OK 17 100 - 17 - 634=2, 3805/3.5=2, 3824/3.0=2, 3811/5.0=1 H LEU 68 - H GLU 113 OK 16 100 - 16 - 634=2, 3805/3.6=2, 3824/2.9=2, 3811/5.0=1 H GLN 101 - H GLU 413 OK 14 96 - 15 - 4.3/1272=2, 5.3/1272=2, 3813/5.0=1, 3811/5.0=1 H GLN 101 - H GLU 113 OK 14 96 - 15 - 4.3/1272=2, 5.3/1272=2, 3813/5.0=1, 3811/5.0=1 H GLY 127 - H GLU 413 OK 14 85 - 16 - 5.5/3499=7, 4.6/543=3, 2.5/548=1, 3.9/3695=1 H GLY 127 - H GLU 113 OK 14 85 - 16 - 5.5/3499=7, 4.6/543=3, 2.5/548=1, 3.9/3695=1 Peak 545 from n15no.peaks (5.02, 8.93, 117.42 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.96: HA SER 111 + H GLU 113 OK 79 100 - 79 - 6.5=34, 2.9/550=10, 572/4.6=10, 3767/5.0=10...(26) HA SER 111 + H GLU 413 OK 79 100 - 79 - 2.9/550=11, 572/4.6=10, 2.9/537=10, 3767/5.0=10...(29) Peak 547 from n15no.peaks (3.80, 8.93, 117.42 ppm; 3.30 A): 4 out of 24 assignments used, quality = 1.00: HA GLU 113 + H GLU 113 OK 100 100 - 100 - 2.9=100 HA GLU 113 + H GLU 413 OK 66 100 - 66 - 3.6/1267=8, 3.0/1268=8, 3821=8, 3.6/1266=7...(35) HD3 PRO 112 + H GLU 413 OK 60 100 - 60 - 1.8/549=8, 3.8/545=7, 3757/5.0=4, 3.0/1269=4...(31) HD3 PRO 112 + H GLU 113 OK 56 100 - 56 - 5.6=21, 1.8/549=8, 3.8/545=7, 3.0/1269=5...(17) HA3 GLY 110 - H GLU 413 OK 35 87 - 40 - 3718=6, 1.8/3720=5, 3.5/537=5, 5.3/545=5...(15) HA3 GLY 110 - H GLU 113 OK 32 87 - 36 - 3718=5, 3.5/537=5, 5.3/545=5, 1.8/3720=4...(13) HA LEU 62 - H GLU 413 OK 16 83 - 19 - 4.0/1274=5, 4.0/1275=3, 4.3/1270=2 HA LEU 62 - H GLU 113 OK 15 83 - 19 - 4.0/1274=5, 4.0/1275=3, 4.3/1270=2 HA ARG 66 - H GLU 413 lone 9 100 - 9 - HA ARG 66 - H GLU 113 lone 9 100 - 9 - HD3 PRO 58 - H GLU 413 lone 9 93 - 9 - HD3 PRO 58 - H GLU 113 lone 8 93 - 9 - HA LYS 80 - H GLU 413 lone 5 97 - 5 - HD2 PRO 97 - H GLU 413 lone 5 89 - 6 - HD2 PRO 97 - H GLU 113 lone 5 89 - 5 - HA VAL 104 - H GLU 413 lone 5 100 - 5 - HA LYS 80 - H GLU 113 lone 5 97 - 5 - HA VAL 104 - H GLU 113 lone 5 100 - 4 - HD2 PRO 126 - H GLU 413 lone 3 81 - 4 - HD2 PRO 126 - H GLU 113 lone 3 81 - 4 - HA2 GLY 94 - H GLU 413 lone 2 95 - 2 - HA2 GLY 94 - H GLU 113 lone 2 95 - 2 - HA GLU 54 - H GLU 413 lone 1 57 - 1 - HA GLU 54 - H GLU 113 lone 1 57 - 1 - Peak 548 from n15no.peaks (3.98, 8.93, 117.42 ppm; 3.86 A): 4 out of 28 assignments used, quality = 1.00: HA PRO 112 + H GLU 113 OK 100 100 - 100 - 3.6=100 HA PRO 112 + H GLU 413 OK 73 100 - 73 - 4.8/545=8, 3.6/549=7, 485/5.0=6, 2.3/1269=6...(36) HB3 SER 111 + H GLU 413 OK 55 92 - 60 - 2.9/545=12, 1.8/550=11, 3725=6, 4.0/537=6...(26) HB3 SER 111 + H GLU 113 OK 50 92 - 54 - 7.4=14, 2.9/545=12, 1.8/550=10, 4.0/537=6...(15) QA GLY 127 - H GLU 413 OK 14 97 - 15 - 3.8/3499=5, ~288=3, 2.5/543=3 QA GLY 127 - H GLU 113 OK 14 97 - 14 - 3.8/3499=5, ~288=3, 2.5/543=3 HD2 PRO 75 - H GLU 413 OK 10 81 - 13 - 3.8/549=2, 2686/3.9=1, 7.5/1271=1, 7.5/1273=1 HD2 PRO 75 - H GLU 113 poor 10 81 - 12 - 3.8/549=2, 2686/3.9=1, 7.5/1271=1, 7.5/1273=1 HA GLN 59 - H GLU 413 poor 8 76 - 11 - 2.9/544=2 HA GLN 59 - H GLU 113 poor 8 76 - 11 - 2.9/544=2 HA GLN 91 - H GLU 413 lone 6 98 - 6 - HA GLN 91 - H GLU 113 lone 6 98 - 6 - HA GLN 82 - H GLU 413 lone 6 68 - 9 - 2.9/536=3, ~3822=1 HA GLN 105 - H GLU 413 lone 6 100 - 6 - HA GLN 105 - H GLU 113 lone 6 100 - 5 - HA PHE 92 - H GLU 413 lone 6 93 - 6 - HA GLN 82 - H GLU 113 lone 5 68 - 8 - 2.9/536=2, ~3822=1 HA GLN 71 - H GLU 413 lone 5 100 - 5 - HA PHE 92 - H GLU 113 lone 5 93 - 6 - HA GLN 71 - H GLU 113 lone 5 100 - 5 - HA ARG 46 - H GLU 413 lone 5 100 - 5 - HA ARG 46 - H GLU 113 lone 4 100 - 4 - QA GLY 121 - H GLU 413 lone 4 100 - 4 - QA GLY 121 - H GLU 113 lone 4 100 - 4 - QA GLY 106 - H GLU 413 lone 3 65 - 5 - QA GLY 106 - H GLU 113 lone 3 65 - 5 - HB3 SER 79 - H GLU 413 lone 1 87 - 2 - HB3 SER 79 - H GLU 113 lone 1 87 - 2 - Peak 549 from n15no.peaks (4.13, 8.93, 117.42 ppm; 3.77 A): 6 out of 16 assignments used, quality = 0.95: HD2 PRO 112 + H GLU 413 OK 70 99 - 71 - 3.8/545=9, 3770/5.0=7, 1.8/547=6, 4.6/550=5...(36) HD2 PRO 112 + H GLU 113 OK 67 99 - 67 - 5.6=31, 3.8/545=9, 3.0/1269=7, 2.3/3814=5...(23) HA ARG 74 + H GLU 413 OK 19 99 - 19 - 3799/3.9=2, 1036/3.5=2, 3802/3.9=2, 6.4/1271=2...(10) HA ARG 74 + H GLU 113 OK 18 99 - 18 - 3799/3.9=2, 1036/3.6=2, 3802/3.9=2, 6.4/1271=1...(10) HA GLN 64 + H GLU 413 OK 12 99 - 12 - 8.8/1274=1, 6.1/1273=1, 1036/3.5=1, 8.8/1275=1 HA GLN 64 + H GLU 113 OK 12 99 - 12 - 8.8/1274=1, 6.1/1273=1, 8.8/1275=1, 1036/3.6=1 HA ALA 63 - H GLU 413 poor 8 71 - 11 - 6.2/1274=4, 6.2/1275=3, 7.2/1270=1 HA ALA 63 - H GLU 113 poor 8 71 - 11 - 6.2/1274=4, 6.2/1275=3, 7.2/1270=1 HA ALA 102 - H GLU 413 lone 7 99 - 7 - 1587/3.9=1 HA ALA 102 - H GLU 113 lone 7 99 - 7 - 1587/3.9=1 HA GLU 99 - H GLU 413 lone 6 71 - 8 - 2.5/1268=1 HA GLU 99 - H GLU 113 lone 6 71 - 8 - 2.5/1268=1 HA PHE 50 - H GLU 413 lone 5 92 - 5 - HA PHE 50 - H GLU 113 lone 5 92 - 5 - HA TYR 52 - H GLU 413 lone 1 71 - 1 - HA TYR 52 - H GLU 113 lone 1 71 - 1 - Peak 550 from n15no.peaks (4.31, 8.93, 117.42 ppm; 3.95 A): 6 out of 14 assignments used, quality = 0.89: HB2 SER 111 + H GLU 413 OK 57 100 - 57 - 2.9/545=12, 3736=8, 1.8/3725=7, 4.0/537=6...(23) HB2 SER 111 + H GLU 113 OK 53 100 - 53 - 7.4=15, 2.9/545=12, 1.8/3725=7, 4.0/537=6...(15) HA ALA 61 + H GLU 413 OK 17 100 - 17 - 6.3/1274=4, 6.3/1275=3, 2.1/1269=2, 6.9/1270=2...(6) HA ALA 61 + H GLU 113 OK 16 100 - 16 - 6.3/1274=4, 6.3/1275=3, 2.1/1269=2, 6.9/1270=2...(6) HA ARG 108 + H GLU 413 OK 13 100 - 13 - 4.8/3693=3, 6.0/3694=2, 6.0/3695=2, 8.1/3718=1 HA ARG 108 + H GLU 113 OK 12 100 - 12 - 4.8/3693=3, 6.0/3694=2, 6.0/3695=1 HA GLN 107 - H GLU 413 lone 5 90 - 5 - HA GLN 107 - H GLU 113 lone 5 90 - 5 - HA LEU 122 - H GLU 413 lone 4 100 - 4 - HA LEU 122 - H GLU 113 lone 4 100 - 4 - HA ARG 123 - H GLU 413 lone 3 92 - 3 - HA ARG 123 - H GLU 113 lone 3 92 - 3 - HB THR 56 - H GLU 413 lone 2 81 - 3 - HB THR 56 - H GLU 113 lone 2 81 - 3 - Peak 551 from n15no.peaks (5.02, 7.45, 111.47 ppm; 3.72 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + H SER 111 OK 100 100 - 100 - 2.9=100 HA SER 111 + H SER 411 OK 70 100 - 70 - 3723/4.0=9, 3726/4.0=9, 3765/4.8=7, 3764/4.8=7...(31) Peak 553 from n15no.peaks (4.47, 7.45, 111.47 ppm; 3.87 A): 4 out of 12 assignments used, quality = 0.87: HA PRO 109 + H SER 111 OK 59 97 - 62 - 6.4=22, 560/4.6=11, 3711/3.5=8, 2.3/1261=7...(19) HA PRO 109 + H SER 411 OK 58 97 - 61 - 3.6/538=10, 2.3/1261=8, 3711/3.6=7, 560/4.6=7...(26) HA GLU 41 + H SER 411 OK 12 99 - 12 - 3711/3.6=1, 560/4.6=1, 3.0/542=1 HA GLU 41 + H SER 111 OK 12 99 - 12 - 3711/3.5=1, 560/4.6=1, 3.0/542=1 HA LEU 87 - H SER 411 lone 8 78 - 10 - 7.8/3041=2, 8.4/3194=2, 8.4/3199=1 HA LEU 87 - H SER 111 lone 8 78 - 10 - 7.8/3041=2, 8.4/3194=2, 8.4/3199=1 HA SER 79 - H SER 411 lone 4 63 - 6 - HA SER 79 - H SER 111 lone 4 63 - 6 - HB2 SER 79 - H SER 411 lone 3 63 - 5 - HB2 SER 79 - H SER 111 lone 3 63 - 5 - HA ALA 95 - H SER 411 lone 2 73 - 2 - HA ALA 95 - H SER 111 lone 2 73 - 2 - Peak 554 from n15no.peaks (4.31, 7.45, 111.47 ppm; 3.70 A): 2 out of 14 assignments used, quality = 0.95: HB2 SER 111 + H SER 111 OK 87 100 - 87 - 4.0=81, 1.8/557=9, 3734/4.8=6, 3728/3.5=5...(11) HB2 SER 111 + H SER 411 OK 61 100 - 61 - 3726/2.9=12, 2.9/551=12, ~3723=7, 1.8/3724=7...(22) HA ARG 108 - H SER 411 OK 35 100 - 35 - 4.8/553=5, 3.0/487=4, 6.7/538=3, 6.0/3700=3...(16) HA ARG 108 - H SER 111 OK 31 100 - 31 - 4.8/553=6, 3.0/487=3, 6.7/538=3, 6.0/3700=3...(13) HA GLN 107 - H SER 411 OK 17 90 - 18 - 3.6/487=3, 2.5/3621=2, 3623=2, 8.1/553=2...(7) HA GLN 107 - H SER 111 OK 16 90 - 17 - 3.6/487=3, 3623=2, 2.5/3621=2, 8.1/553=2...(6) HA ALA 61 - H SER 411 lone 7 100 - 7 - 2.1/1261=1 HA ALA 61 - H SER 111 lone 7 100 - 7 - 2.1/1261=1 HA LEU 122 - H SER 411 lone 2 100 - 2 - HA LEU 122 - H SER 111 lone 2 100 - 2 - HB THR 56 - H SER 411 lone 2 81 - 3 - HA ARG 123 - H SER 411 lone 2 92 - 2 - HB THR 56 - H SER 111 lone 2 81 - 2 - HA ARG 123 - H SER 111 lone 2 92 - 2 - Peak 555 from n15no.peaks (4.08, 7.45, 111.47 ppm; 4.10 A): 4 out of 18 assignments used, quality = 0.92: HA GLU 114 + H SER 411 OK 60 100 - 61 - 2.5/3857=16, 3.0/563=13, 3.6/566=11, 4.2/3868=8...(16) HA GLU 114 + H SER 111 OK 58 100 - 58 - 2.5/3857=15, 3.0/563=13, 3.6/566=11, 4.2/3868=8...(14) HA GLU 85 + H SER 411 OK 29 98 - 30 - 2.5/3041=11, 3.7/3036=9, 3.7/3039=7 HA GLU 85 + H SER 111 OK 29 98 - 30 - 2.5/3041=11, 3.7/3036=8, 3.7/3039=7 HD2 PRO 58 - H SER 411 lone 9 98 - 9 - 3.0/1259=1 HD2 PRO 58 - H SER 111 lone 9 98 - 9 - 3.0/1259=1 HA LEU 96 - H SER 411 lone 5 90 - 5 - HA LEU 96 - H SER 111 lone 5 90 - 5 - HA ALA 42 - H SER 411 lone 3 76 - 4 - 5.4/553=1 HA ALA 42 - H SER 111 lone 3 76 - 4 - 5.4/553=1 HA ALA 63 - H SER 411 lone 2 85 - 3 - HA ALA 63 - H SER 111 lone 2 85 - 3 - HA3 GLY 39 - H SER 411 lone 2 83 - 2 - HA3 GLY 39 - H SER 111 lone 2 83 - 2 - HA LEU 68 - H SER 411 lone 2 92 - 2 - HA LEU 68 - H SER 111 lone 2 92 - 2 - HA TYR 52 - H SER 411 lone 1 85 - 2 - HA TYR 52 - H SER 111 lone 1 85 - 2 - Peak 557 from n15no.peaks (3.99, 7.45, 111.47 ppm; 3.86 A): 4 out of 24 assignments used, quality = 1.00: HB3 SER 111 + H SER 111 OK 95 100 - 95 - 4.0=92, 1.8/554=13, 3722/3.5=9, 3733/4.8=6...(13) HB3 SER 111 + H SER 411 OK 68 100 - 68 - 3723/2.9=13, 2.9/551=13, 1.8/554=9, ~3726=8...(24) HA PRO 112 + H SER 111 OK 55 93 - 59 - 5.8=30, 3.6/537=7, 2.3/1261=6, 3731/2.9=6...(16) HA PRO 112 + H SER 411 OK 55 93 - 59 - 4.8/551=8, 3.6/537=7, 2.3/1261=6, 2.3/1260=5...(27) HD2 PRO 75 - H SER 411 OK 13 99 - 13 - 2691/4.0=1, 2691/3.6=1, 7.5/1264=1 HD2 PRO 75 - H SER 111 OK 12 99 - 12 - 2691/4.0=1 HA GLN 105 - H SER 411 lone 7 83 - 9 - 3.6/492=1 HA GLN 105 - H SER 111 lone 7 83 - 9 - 3.6/492=1 HA PHE 92 - H SER 411 lone 4 100 - 4 - HA GLN 91 - H SER 411 lone 4 73 - 6 - 8.8/3194=1, 8.8/3199=1 HA GLN 91 - H SER 111 lone 4 73 - 6 - 8.8/3194=1, 8.8/3199=1 HA PHE 92 - H SER 111 lone 4 100 - 4 - HA ARG 46 - H SER 411 lone 4 95 - 4 - HA ARG 46 - H SER 111 lone 4 95 - 4 - HA GLN 71 - H SER 411 lone 3 92 - 4 - HA ILE 100 - H SER 411 lone 3 89 - 4 - HA GLN 71 - H SER 111 lone 3 92 - 4 - HA ILE 100 - H SER 111 lone 3 89 - 4 - HB3 SER 79 - H SER 411 lone 3 100 - 3 - HB3 SER 79 - H SER 111 lone 3 100 - 3 - QA GLY 127 - H SER 411 lone 2 68 - 4 - 2.5/542=1 QA GLY 127 - H SER 111 lone 2 68 - 3 - 2.5/542=1 QA GLY 121 - H SER 411 lone 2 89 - 2 - QA GLY 121 - H SER 111 lone 2 89 - 2 - Peak 558 from n15no.peaks (3.82, 7.45, 111.47 ppm; 3.63 A): 4 out of 32 assignments used, quality = 1.00: HA3 GLY 110 + H SER 111 OK 100 100 - 100 - 3.5=100 HD3 PRO 112 + H SER 111 OK 68 97 - 70 - 4.8=43, ~3732=6, ~3767=6, ~3766=6...(15) HD3 PRO 112 + H SER 411 OK 64 97 - 66 - 3764/2.9=11, 3.8/551=9, ~3765=7, ~3767=6...(27) HA3 GLY 110 + H SER 411 OK 64 100 - 64 - 3.0/538=11, 3717=10, 1.8/3719=9, 481/3.6=6...(22) HA GLU 113 - H SER 411 OK 42 87 - 49 - 3.6/563=9, 2.9/537=7, 5.3/3857=6, ~545=5...(21) HA GLU 113 - H SER 111 OK 39 87 - 45 - 3.6/563=9, 2.9/537=7, 5.3/3857=5, ~545=5...(17) HD3 PRO 58 - H SER 411 lone 7 100 - 7 - 1.8/555=1 HD3 PRO 58 - H SER 111 lone 7 100 - 7 - 1.8/555=1 QA GLY 128 - H SER 411 lone 6 78 - 7 - 3499/7.7=1, 3499/4.6=1 HA VAL 104 - H SER 411 lone 5 85 - 6 - HD2 PRO 97 - H SER 411 lone 5 100 - 5 - HA VAL 104 - H SER 111 lone 5 85 - 6 - QA GLY 128 - H SER 111 lone 5 78 - 7 - 3499/7.6=1, 3499/4.6=1 HD2 PRO 97 - H SER 111 lone 5 100 - 5 - HA GLU 81 - H SER 411 lone 4 89 - 5 - 3.6/541=1 HA GLU 81 - H SER 111 lone 4 89 - 5 - 3.6/541=1 HA ARG 66 - H SER 411 lone 3 90 - 3 - HA LYS 80 - H SER 411 lone 3 68 - 4 - HA ARG 66 - H SER 111 lone 2 90 - 3 - HA LYS 80 - H SER 111 lone 2 68 - 4 - HD2 PRO 126 - H SER 411 lone 2 99 - 2 - HD2 PRO 126 - H SER 111 lone 2 99 - 2 - HD3 PRO 98 - H SER 411 lone 2 85 - 3 - HD3 PRO 98 - H SER 111 lone 2 85 - 3 - HA GLU 54 - H SER 411 lone 2 92 - 2 - HA GLU 54 - H SER 111 lone 2 92 - 2 - HA ARG 48 - H SER 411 lone 2 87 - 2 - HA ARG 48 - H SER 111 lone 2 87 - 2 - HA2 GLY 94 - H SER 411 lone 2 63 - 2 - HA2 GLY 94 - H SER 111 lone 1 63 - 2 - HD2 PRO 40 - H SER 411 lone 1 60 - 2 - HD2 PRO 40 - H SER 111 lone 1 60 - 2 - Peak 559 from n15no.peaks (5.00, 8.92, 107.40 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.96: HA SER 111 + H GLY 110 OK 83 90 - 92 - 5.7=74, 2.9/538=18, 2.9/3736=9, ~3722=9...(25) HA SER 111 + H GLY 410 OK 75 90 - 83 - 2.9/538=17, 551/4.6=12, 2.9/3736=9, 2.9/3725=8...(33) Peak 560 from n15no.peaks (4.47, 8.92, 107.40 ppm; 3.06 A): 2 out of 12 assignments used, quality = 0.81: HA PRO 109 + H GLY 110 OK 68 97 - 71 - 3.6=63, 3711/3.0=6, 553/4.6=4, 473/5.0=2...(6) HA PRO 109 + H GLY 410 OK 41 97 - 42 - 3693=10, 3711/2.9=5, 553/4.6=4, 1018/4.3=3...(18) HA GLU 41 - H GLY 110 lone 7 99 - 8 - 3687/3.9=1 HA GLU 41 - H GLY 410 lone 7 99 - 7 - HA LEU 87 - H GLY 410 lone 2 78 - 3 - 7.8/3043=1 HA LEU 87 - H GLY 110 lone 2 78 - 3 - 7.8/3043=1 HA SER 79 - H GLY 410 lone 2 63 - 4 - HA SER 79 - H GLY 110 lone 2 63 - 4 - HB2 SER 79 - H GLY 410 lone 2 63 - 3 - HB2 SER 79 - H GLY 110 lone 2 63 - 3 - HA ALA 95 - H GLY 410 lone 1 73 - 1 - HA ALA 95 - H GLY 110 lone 1 73 - 1 - Peak 561 from n15no.peaks (4.30, 8.92, 107.40 ppm; 3.44 A): 3 out of 16 assignments used, quality = 0.97: HA2 GLY 110 + H GLY 110 OK 90 90 - 100 - 3.0=100 HA2 GLY 110 + H GLY 410 OK 46 90 - 51 - 3.5/538=8, 3720=8, 1.8/3718=8, 481/2.9=6...(16) HB2 SER 111 + H GLY 410 OK 45 95 - 48 - 4.0/538=7, 2.9/559=7, 3736=5, ~3722=4...(17) HB2 SER 111 - H GLY 110 OK 43 95 - 45 - 7.4=10, 4.0/538=8, 2.9/559=7, ~3722=5...(12) HA ARG 108 - H GLY 110 OK 24 85 - 28 - 6.7=13, 4.8/560=8, 3.0/1256=2, 5.7/1256=2...(6) HA ARG 108 - H GLY 410 OK 18 85 - 21 - 4.8/560=5, 6.0/3695=2, 554/4.6=2, 6.0/3694=1...(6) HA ALA 61 - H GLY 410 lone 3 83 - 4 - HA ALA 61 - H GLY 110 lone 3 83 - 4 - HB THR 56 - H GLY 410 lone 2 99 - 2 - HB THR 56 - H GLY 110 lone 2 99 - 2 - HA LEU 122 - H GLY 410 lone 2 93 - 2 - HA ALA 55 - H GLY 410 lone 1 89 - 2 - HA ALA 55 - H GLY 110 lone 1 89 - 2 - HA LEU 122 - H GLY 110 lone 1 93 - 1 - HA ARG 123 - H GLY 410 lone 1 57 - 2 - HA ARG 123 - H GLY 110 lone 1 57 - 2 - Peak 562 from n15no.peaks (3.82, 8.92, 107.40 ppm; 3.29 A): 2 out of 32 assignments used, quality = 1.00: HA3 GLY 110 + H GLY 110 OK 100 100 - 100 - 3.0=100 HA3 GLY 110 + H GLY 410 OK 54 100 - 54 - 3718=9, 3.5/538=8, 1.8/3720=7, 481/2.9=6...(19) HD3 PRO 112 - H GLY 410 OK 42 97 - 43 - 3.8/559=5, 4.8/538=5, 480/2.9=3, 3764/6.4=3...(19) HD3 PRO 112 - H GLY 110 OK 40 97 - 41 - 7.8=7, 3.8/559=6, 4.8/538=5, 480/3.0=3...(14) HA GLU 113 - H GLY 410 OK 30 87 - 35 - 3.6/535=4, 3821=2, 3.0/3827=2, 3.6/3820=2...(17) HA GLU 113 - H GLY 110 OK 28 87 - 33 - 3.6/535=4, 3821=2, 3.0/3827=2, 3.6/1253=2...(16) HD3 PRO 58 - H GLY 410 lone 4 100 - 4 - HD3 PRO 58 - H GLY 110 lone 4 100 - 4 - QA GLY 128 - H GLY 110 lone 3 78 - 4 - 3499=1 QA GLY 128 - H GLY 410 lone 3 78 - 3 - 3499=1 HD2 PRO 97 - H GLY 110 lone 3 100 - 3 - HD2 PRO 97 - H GLY 410 lone 3 100 - 3 - HA GLU 81 - H GLY 410 lone 3 89 - 3 - HA GLU 81 - H GLY 110 lone 3 89 - 3 - HA VAL 104 - H GLY 110 lone 2 85 - 3 - HD2 PRO 126 - H GLY 110 lone 2 99 - 2 - HA VAL 104 - H GLY 410 lone 2 85 - 3 - HD2 PRO 126 - H GLY 410 lone 2 99 - 2 - HA ARG 48 - H GLY 410 lone 2 87 - 2 - HA ARG 48 - H GLY 110 lone 2 87 - 2 - HA LYS 80 - H GLY 410 lone 2 68 - 3 - HA LYS 80 - H GLY 110 lone 2 68 - 3 - HD3 PRO 98 - H GLY 410 lone 2 85 - 2 - HD3 PRO 98 - H GLY 110 lone 2 85 - 2 - HA ARG 66 - H GLY 110 lone 2 90 - 2 - HA ARG 66 - H GLY 410 lone 1 90 - 2 - HA GLU 54 - H GLY 410 lone 1 92 - 1 - HA GLU 54 - H GLY 110 lone 1 92 - 1 - HA2 GLY 94 - H GLY 410 lone 1 63 - 2 - HA2 GLY 94 - H GLY 110 lone 1 63 - 2 - HD2 PRO 40 - H GLY 410 lone 1 60 - 2 - HD2 PRO 40 - H GLY 110 lone 1 60 - 2 - Peak 563 from n15no.peaks (7.46, 7.83, 120.84 ppm; 3.92 A): 4 out of 4 assignments used, quality = 0.92: H SER 111 + H GLU 414 OK 68 100 - 68 - 541=16, 3857/3.4=12, 2.9/572=10, 566/4.6=8...(23) H SER 111 + H GLU 114 OK 65 100 - 65 - 541=15, 3857/3.4=11, 2.9/572=9, 566/4.6=8...(20) H GLN 107 + H GLU 114 OK 15 99 - 15 - 3857/3.4=3, 3868/4.8=2, 566/4.6=2, 3863/4.8=2...(6) H GLN 107 + H GLU 414 OK 15 99 - 15 - 3857/3.4=3, 566/4.6=2, 3868/5.2=2, 3863/5.2=2...(6) Peak 564 from n15no.peaks (8.93, 7.95, 121.30 ppm; 4.15 A): 4 out of 4 assignments used, quality = 0.98: H GLU 113 + H ALA 415 OK 72 100 - 72 - 543=12, 3.6/3804=8, 536/4.6=7, 1270/2.9=6...(28) H GLU 113 + H ALA 115 OK 66 100 - 66 - 7.7=16, 536/4.6=8, 3.6/3804=7, 3861/4.0=7...(21) H GLY 110 + H ALA 415 OK 57 97 - 60 - 4.6/566=9, 3.6/573=8, 540=8, 539/4.6=5...(21) H GLY 110 + H ALA 115 OK 55 97 - 57 - 4.6/566=9, 3.6/573=8, 540=8, 539/4.6=5...(19) Peak 565 from n15no.peaks (8.51, 7.95, 121.30 ppm; 3.19 A): 6 out of 12 assignments used, quality = 0.88: H ALA 116 + H ALA 115 OK 61 100 - 61 - 4.6=33, 3.7/1284=12, 2.9/1285=7, 966/2.9=5...(16) H ALA 116 + H ALA 415 OK 43 100 - 43 - 630=9, 2.9/1285=5, 3.7/1284=5, 982/2.9=5...(13) H GLN 59 + H ALA 415 OK 16 85 - 19 - 840/5.3=2, 1691/2.9=2, 3874/3.6=2, 4.1/1281=2...(6) H GLN 59 + H ALA 115 OK 15 85 - 18 - 1691/2.9=2, 840/5.7=2, 3874/3.6=2, 4.1/1281=2...(6) H LEU 89 + H ALA 415 OK 15 100 - 15 - 1691/2.9=2, 4.8/1287=1, 3874/3.6=1, 4.4/3152=1...(6) H LEU 89 + H ALA 115 OK 14 100 - 14 - 1691/2.9=2, 4.8/1287=1, 3874/3.6=1, 4.4/3152=1 H LEU 68 - H ALA 415 lone 7 100 - 7 - 630=1 H LEU 68 - H ALA 115 lone 7 100 - 7 - 630=1 H GLN 101 - H ALA 415 lone 5 96 - 5 - H GLN 101 - H ALA 115 lone 5 96 - 5 - H GLY 127 - H ALA 415 lone 2 85 - 2 - H GLY 127 - H ALA 115 lone 2 85 - 2 - Peak 566 from n15no.peaks (7.46, 7.95, 121.30 ppm; 3.98 A): 4 out of 4 assignments used, quality = 0.90: H SER 111 + H ALA 415 OK 64 100 - 65 - 542=14, 3857/3.9=11, 1263/2.9=9, 563/4.6=8...(21) H SER 111 + H ALA 115 OK 62 100 - 62 - 542=13, 3857/4.0=10, 1263/2.9=9, 563/4.6=8...(18) H GLN 107 + H ALA 415 OK 14 99 - 14 - 3857/3.9=3, 563/4.6=2, 3868/5.0=2, 3863/5.0=2 H GLN 107 + H ALA 115 OK 14 99 - 14 - 3857/4.0=3, 563/4.6=2, 3868/5.2=2, 3863/5.2=2 Peak 567 from n15no.peaks (3.80, 7.95, 121.30 ppm; 4.07 A): 5 out of 24 assignments used, quality = 0.96: HA GLU 113 + H ALA 115 OK 63 100 - 63 - 6.9=21, 3.6/534=10, 2.9/564=8, 5.3/3859=7...(19) HA GLU 113 + H ALA 415 OK 56 100 - 57 - 2.9/564=8, 3.6/534=8, 5.4/3804=5, 5.3/3859=5...(24) HD3 PRO 112 + H ALA 415 OK 42 100 - 42 - 4.8/566=8, 3.6/3804=8, 3.0/1283=4, 5.6/564=4...(13) HD3 PRO 112 + H ALA 115 OK 38 100 - 38 - 4.8/566=8, 3.6/3804=7, 5.6/543=4, 3.0/1283=4...(10) HA3 GLY 110 + H ALA 415 OK 34 87 - 39 - 3.5/566=11, 3.0/564=7, 5.3/573=5, 5.1/3701=4...(12) HA3 GLY 110 - H ALA 115 OK 33 87 - 38 - 3.5/566=11, 3.0/540=7, 5.3/573=5, 5.1/3701=3...(12) HD3 PRO 58 - H ALA 415 OK 24 93 - 26 - 3.0/1281=3, 1.8/568=3, 1623/5.3=3, 2164/4.6=2...(12) HD3 PRO 58 - H ALA 115 OK 23 93 - 24 - 3.0/1281=3, 1.8/568=3, 1623/5.7=3, 2164/4.6=2...(11) HA LEU 62 - H ALA 415 OK 20 83 - 24 - 4.0/1288=8, 4.0/2312=3, 4.3/1284=2, ~1682=2...(8) HA LEU 62 - H ALA 115 OK 19 83 - 23 - 4.0/1288=7, 4.0/2312=3, 4.3/1284=2, ~1682=2...(8) HA ARG 66 - H ALA 415 lone 8 100 - 8 - 6.3/1287=2 HA VAL 104 - H ALA 415 lone 8 100 - 8 - HA VAL 104 - H ALA 115 lone 8 100 - 8 - HA ARG 66 - H ALA 115 lone 7 100 - 7 - 6.3/1287=2 HD2 PRO 97 - H ALA 415 lone 7 89 - 7 - 5.3/3356=1 HD2 PRO 97 - H ALA 115 lone 6 89 - 7 - 5.3/3356=1 HA2 GLY 94 - H ALA 415 lone 5 95 - 5 - 6.1/3299=1, 6.1/3293=1 HA2 GLY 94 - H ALA 115 lone 4 95 - 5 - 6.1/3299=1, 6.1/3293=1 HA LYS 80 - H ALA 415 lone 4 97 - 4 - HA LYS 80 - H ALA 115 lone 4 97 - 4 - HD2 PRO 126 - H ALA 415 lone 3 81 - 3 - HD2 PRO 126 - H ALA 115 lone 3 81 - 3 - HA GLU 54 - H ALA 415 lone 1 57 - 3 - HA GLU 54 - H ALA 115 lone 1 57 - 2 - Peak 568 from n15no.peaks (4.09, 7.95, 121.30 ppm; 3.57 A): 2 out of 16 assignments used, quality = 1.00: HA GLU 114 + H ALA 115 OK 100 100 - 100 - 3.6=100 HA GLU 114 + H ALA 415 OK 54 100 - 54 - 3873=9, 2.5/3859=8, 3.0/534=8, 4.2/3870=5...(21) HD2 PRO 58 - H ALA 415 OK 19 100 - 19 - 3.0/1281=3, 509/3.9=2, 2181/4.6=2, 1444/5.0=2...(9) HD2 PRO 58 - H ALA 115 OK 18 100 - 18 - 3.0/1281=3, 509/4.0=2, 2181/4.6=2, 1.8/567=2...(7) HA ALA 63 - H ALA 415 lone 8 96 - 9 - 6.2/1288=3, 6.2/2312=1 HA ALA 63 - H ALA 115 lone 8 96 - 8 - 6.2/1288=3, 6.2/2312=1 HA GLU 85 - H ALA 415 lone 8 90 - 8 - HA GLU 85 - H ALA 115 lone 7 90 - 8 - HA LEU 96 - H ALA 415 lone 6 76 - 8 - 3.8/3356=1, 3.0/1286=1 HA LEU 96 - H ALA 115 lone 6 76 - 8 - 3.8/3356=1, 3.0/1286=1 HA LEU 68 - H ALA 415 lone 4 78 - 5 - 3.0/565=1 HA LEU 68 - H ALA 115 lone 4 78 - 5 - 3.0/565=1 HA TYR 52 - H ALA 415 lone 3 96 - 3 - HA TYR 52 - H ALA 115 lone 3 96 - 3 - HA3 GLY 39 - H ALA 415 lone 1 65 - 2 - HA3 GLY 39 - H ALA 115 lone 1 65 - 2 - Peak 569 from n15no.peaks (3.95, 7.95, 121.30 ppm; 3.19 A): 2 out of 24 assignments used, quality = 0.97: HA ALA 115 + H ALA 115 OK 95 95 - 100 - 2.9=100 HA ALA 115 + H ALA 415 OK 36 95 - 39 - 2.1/1284=8, 3896=5, 3.6/565=5, 515/2.9=3...(17) HA ALA 116 - H ALA 115 OK 31 71 - 44 - 6.3=13, 2.1/1285=9, 3.0/565=8, 5.0/1284=7...(11) HA ALA 116 - H ALA 415 OK 22 71 - 32 - 2.1/1285=6, 3.0/565=6, 3896=4, 5.0/1690=3...(10) HA GLN 59 - H ALA 415 OK 16 99 - 16 - 2.9/565=2, 2209/4.6=1, ~839=1, 4.9/1281=1...(7) HA GLN 59 - H ALA 115 OK 15 99 - 15 - 2.9/565=2, 2209/4.6=1, ~839=1, 4.9/1281=1...(6) HA LEU 89 - H ALA 415 OK 12 93 - 12 - 3.0/565=2, 4.0/1287=2, 515/2.9=1 HA LEU 89 - H ALA 115 OK 11 93 - 12 - 3.0/565=2, 4.0/1287=2, 515/2.9=1 QA GLY 106 - H ALA 415 lone 5 100 - 5 - 2.5/566=2 QA GLY 121 - H ALA 415 lone 5 65 - 8 - 5.5/3996=2, 6.3/3990=2 QA GLY 106 - H ALA 115 lone 5 100 - 5 - 2.5/566=2 QA GLY 121 - H ALA 115 lone 5 65 - 7 - 5.5/3996=2, 6.3/3990=1 HA GLN 82 - H ALA 415 lone 4 100 - 4 - 2.9/534=1 HA GLN 82 - H ALA 115 lone 4 100 - 4 - 2.9/534=1 HA GLN 91 - H ALA 415 lone 3 83 - 4 - HA GLN 91 - H ALA 115 lone 3 83 - 4 - HA GLN 105 - H ALA 415 lone 3 73 - 4 - HA GLN 105 - H ALA 115 lone 3 73 - 3 - QA GLY 127 - H ALA 415 lone 2 87 - 2 - QA GLY 127 - H ALA 115 lone 2 87 - 2 - HA GLN 71 - H ALA 415 lone 1 60 - 2 - HA GLN 71 - H ALA 115 lone 1 60 - 2 - QD PRO 38 - H ALA 415 lone 1 78 - 2 - QD PRO 38 - H ALA 115 lone 1 78 - 1 - Peak 570 from n15no.peaks (4.10, 7.83, 120.84 ppm; 3.23 A): 2 out of 12 assignments used, quality = 0.99: HA GLU 114 + H GLU 114 OK 97 97 - 100 - 3.0=100 HA GLU 114 + H GLU 414 OK 47 97 - 48 - 3872=8, 2.5/3858=6, 3.6/534=5, 509/3.4=4...(19) HD2 PRO 58 - H GLU 414 OK 18 99 - 18 - 509/3.4=2, 3.0/1276=2, 1.8/571=1, 1444/5.2=1 HD2 PRO 58 - H GLU 114 OK 18 99 - 18 - 509/3.4=2, 3.0/1276=2, 1444/4.8=1, 1.8/571=1 HA GLU 85 - H GLU 414 lone 7 73 - 9 - 2.5/3042=2 HA GLU 85 - H GLU 114 lone 7 73 - 9 - 2.5/3042=2 HA ALA 63 - H GLU 414 lone 4 100 - 4 - HA ALA 63 - H GLU 114 lone 4 100 - 4 - HA TYR 52 - H GLU 114 lone 3 100 - 3 - HA TYR 52 - H GLU 414 lone 3 100 - 3 - HA GLN 64 - H GLU 414 lone 2 76 - 3 - HA GLN 64 - H GLU 114 lone 2 76 - 3 - Peak 571 from n15no.peaks (3.79, 7.83, 120.84 ppm; 3.93 A): 4 out of 22 assignments used, quality = 1.00: HA GLU 113 + H GLU 114 OK 100 100 - 100 - 3.6=100 HA GLU 113 + H GLU 414 OK 66 100 - 66 - 2.9/535=11, 3822=9, 491/5.1=5, 492/5.1=5...(26) HD3 PRO 112 + H GLU 414 OK 49 96 - 52 - 3.8/572=9, 4.8/563=8, 3.6/3803=5, 5.6/536=5...(23) HD3 PRO 112 + H GLU 114 OK 47 96 - 49 - 8.3=10, 3.8/572=8, 4.8/563=7, 3.6/3803=5...(15) HA3 GLY 110 - H GLU 414 OK 28 71 - 39 - 3.5/563=11, 3.0/535=7, 5.3/572=6, 3718/4.6=3...(10) HA3 GLY 110 - H GLU 114 OK 26 71 - 37 - 3.5/563=10, 3.0/535=6, 5.3/572=6, 3718/4.6=2...(10) HD3 PRO 58 - H GLU 414 OK 22 81 - 27 - 1.8/570=4, 3.0/1276=3, ~509=2, 2150/3.0=2...(14) HD3 PRO 58 - H GLU 114 OK 22 81 - 27 - 1.8/570=4, 3.0/1276=3, 2150/3.0=2, ~509=2...(12) HA LEU 62 - H GLU 414 OK 10 95 - 11 - 1429/5.1=1 HA LEU 62 - H GLU 114 poor 9 95 - 10 - HA ARG 66 - H GLU 414 lone 8 99 - 8 - 6.3/1279=1 HA ARG 66 - H GLU 114 lone 8 99 - 8 - 6.3/1279=1 HA VAL 104 - H GLU 414 lone 6 100 - 6 - HA VAL 104 - H GLU 114 lone 6 100 - 6 - HA LYS 80 - H GLU 414 lone 4 100 - 4 - HD2 PRO 97 - H GLU 414 lone 4 73 - 6 - HD2 PRO 97 - H GLU 114 lone 4 73 - 6 - HA LYS 80 - H GLU 114 lone 4 100 - 4 - HA2 GLY 94 - H GLU 414 lone 2 99 - 2 - HA2 GLY 94 - H GLU 114 lone 2 99 - 2 - HD2 PRO 126 - H GLU 414 lone 1 63 - 2 - HD2 PRO 126 - H GLU 114 lone 1 63 - 2 - Peak 572 from n15no.peaks (5.02, 7.83, 120.84 ppm; 5.14 A): 2 out of 2 assignments used, quality = 0.92: HA SER 111 + H GLU 414 OK 74 100 - 74 - 2.9/563=18, 545/4.6=14, ~3857=9, 3767/7.6=7...(24) HA SER 111 + H GLU 114 OK 70 100 - 70 - 2.9/563=17, 545/4.6=15, ~3857=9, 4.8/3803=8...(21) Peak 573 from n15no.peaks (4.47, 7.95, 121.30 ppm; 4.43 A): 4 out of 12 assignments used, quality = 0.85: HA PRO 109 + H ALA 415 OK 55 100 - 56 - 3856/3.9=8, ~3686=8, 2.3/3701=8, 3.6/540=7...(17) HA PRO 109 + H ALA 115 OK 55 100 - 55 - 3856/4.0=8, ~3686=8, 2.3/3701=8, 3.6/540=7...(17) HA GLU 41 + H ALA 415 OK 13 100 - 13 - 3856/3.9=3, 3867/5.0=2, 3862/5.0=2 HA GLU 41 + H ALA 115 OK 12 100 - 12 - 3856/4.0=3, 3867/5.2=2, 3862/5.2=2 HA LEU 87 - H ALA 415 poor 6 60 - 10 - 3.9/1287=2, 6.0/3152=1, 5.7/1286=1, 6.4/565=1 HA LEU 87 - H ALA 115 poor 6 60 - 10 - 3.9/1287=2, 6.0/3152=1, 5.7/1286=1, 6.4/565=1 HA SER 79 - H ALA 415 lone 4 81 - 5 - 3856/3.9=1 HA SER 79 - H ALA 115 lone 4 81 - 5 - 3856/4.0=1 HB2 SER 79 - H ALA 415 lone 4 81 - 5 - 3856/3.9=1 HB2 SER 79 - H ALA 115 lone 4 81 - 5 - HA PRO 126 - H ALA 415 lone 3 60 - 5 - HA PRO 126 - H ALA 115 lone 3 60 - 4 - Peak 574 from n15no.peaks (7.84, 7.76, 120.22 ppm; 2.52 A): 4 out of 10 assignments used, quality = 0.59: H LEU 118 + H ALA 117 OK 35 100 - 35 - 4.5=17, 1304/2.9=9, 531/8.0=3, 5.9/1294=2...(9) H LEU 118 + H ALA 417 OK 18 100 - 18 - 1304/2.9=3, 3.6/1296=3, 3.6/3902=2, 531/7.8=2...(6) H GLU 114 + H ALA 117 OK 14 98 - 14 - 8.1/1294=3, 3.0/577=2, 5.8/1295=1, 1694/2.9=1...(6) H GLU 114 + H ALA 417 OK 11 98 - 12 - 3.0/577=2, 8.1/1294=1, 534/7.8=1, 1694/2.9=1 H GLN 82 - H ALA 117 lone 3 97 - 3 - H GLN 82 - H ALA 417 lone 3 97 - 3 - H ALA 43 - H ALA 417 lone 1 83 - 2 - H ALA 43 - H ALA 117 lone 1 83 - 2 - HE21 GLN 71 - H ALA 117 lone 1 71 - 2 - HE21 GLN 71 - H ALA 417 lone 1 71 - 2 - Peak 575 from n15no.peaks (3.82, 7.76, 120.22 ppm; 4.25 A): 6 out of 28 assignments used, quality = 0.76: HD3 PRO 58 + H ALA 417 OK 29 99 - 29 - 1623/3.6=6, 3.0/1290=4, 1.8/577=4, 2.3/1291=3...(10) HD3 PRO 58 + H ALA 117 OK 27 99 - 27 - 1623/3.7=5, 3.0/1290=4, 1.8/577=4, 2.3/1291=3...(9) HA GLU 113 + H ALA 117 OK 24 71 - 33 - 3.6/574=6, 3842/3.7=5, 7.4/1295=3, 5.4/577=3...(10) HA GLU 113 + H ALA 417 OK 22 71 - 31 - 3.6/574=5, 3842/3.6=5, 3.0/1293=3, 5.4/577=2...(10) HD3 PRO 112 + H ALA 117 OK 12 89 - 14 - 1623/3.7=2, 1.8/577=2, 3.0/1293=2, 8.3/574=1 HD3 PRO 112 + H ALA 417 OK 12 89 - 14 - 1623/3.6=2, 3.0/1293=2, 1.8/577=2, 975/4.5=1 HA GLU 54 - H ALA 417 lone 9 99 - 9 - 7.7/1289=1, 5.4/3902=1 HD2 PRO 97 - H ALA 417 lone 9 100 - 9 - HA GLU 54 - H ALA 117 lone 9 99 - 9 - 5.4/3902=1 HA ARG 66 - H ALA 417 poor 8 76 - 11 - HD2 PRO 97 - H ALA 117 lone 8 100 - 8 - HA ARG 66 - H ALA 117 lone 7 76 - 10 - HD3 PRO 98 - H ALA 417 lone 6 96 - 7 - HD3 PRO 98 - H ALA 117 lone 6 96 - 6 - HA3 GLY 110 - H ALA 417 lone 5 100 - 5 - 1623/3.6=1 HA3 GLY 110 - H ALA 117 lone 5 100 - 5 - HA GLU 81 - H ALA 117 lone 5 97 - 5 - 3.6/574=1 HA GLU 81 - H ALA 417 lone 5 97 - 5 - 3.6/574=1 HA VAL 104 - H ALA 417 lone 4 68 - 6 - 3586/6.7=1 HA VAL 104 - H ALA 117 lone 4 68 - 6 - 3586/6.9=1 HA ARG 48 - H ALA 417 lone 3 97 - 3 - 2001/4.5=1 HA ARG 48 - H ALA 117 lone 3 97 - 3 - 2001/4.6=1 HD2 PRO 40 - H ALA 417 lone 3 78 - 4 - HD2 PRO 40 - H ALA 117 lone 3 78 - 3 - HD2 PRO 126 - H ALA 417 lone 2 100 - 2 - HD2 PRO 126 - H ALA 117 lone 2 100 - 2 - QA GLY 128 - H ALA 417 lone 1 92 - 1 - QA GLY 128 - H ALA 117 lone 1 92 - 1 - Peak 576 from n15no.peaks (3.91, 7.76, 120.22 ppm; 3.76 A): 1 out of 12 assignments used, quality = 0.96: HA ALA 116 + H ALA 117 OK 96 96 - 100 - 3.6=100 HA ALA 116 - H ALA 417 OK 43 96 - 46 - 2.1/1294=12, 3.0/533=7, 5.0/1296=4, 5.0/1295=4...(14) HA ALA 115 - H ALA 117 OK 37 73 - 51 - 6.9=16, 2.1/1295=13, 5.0/1294=10, 3.6/533=9...(10) HA ALA 115 - H ALA 417 OK 26 73 - 35 - 2.1/1295=9, 3.6/533=6, 5.0/1294=5, 519/3.6=3...(12) HA LEU 89 - H ALA 417 OK 16 76 - 21 - 3.0/533=3, 2.9/1889=3, 6.0/1298=3, 2.9/1891=2...(7) HA LEU 89 - H ALA 117 OK 15 76 - 19 - 3.0/533=3, 2.9/1889=2, 6.0/1298=2, 2.9/1891=2...(7) HA LEU 65 - H ALA 417 lone 9 100 - 9 - 3.0/202=1 HA LEU 65 - H ALA 117 lone 8 100 - 8 - 3.0/202=1 HD2 PRO 98 - H ALA 417 lone 4 92 - 5 - HD2 PRO 98 - H ALA 117 lone 4 92 - 4 - QD PRO 38 - H ALA 417 lone 3 92 - 4 - QD PRO 38 - H ALA 117 lone 2 92 - 3 - Peak 577 from n15no.peaks (4.11, 7.76, 120.22 ppm; 3.70 A): 8 out of 16 assignments used, quality = 0.75: HA GLU 114 + H ALA 117 OK 23 73 - 31 - 3.0/574=6, 5.0/1295=6, 7.3/1294=4, 6.4/533=3...(12) HA GLU 114 + H ALA 417 OK 21 73 - 28 - 3.0/574=5, 5.0/1295=4, 2.5/1292=2, 3874/4.5=2...(12) HA ALA 63 + H ALA 417 OK 16 97 - 17 - 6.2/1299=4, 2.1/1699=2, 2318=1, 6.2/2311=1...(7) HA ALA 63 + H ALA 117 OK 16 97 - 16 - 6.2/1299=3, 2.1/1699=2, 2318=1, 6.2/2311=1...(6) HD2 PRO 58 + H ALA 417 OK 15 83 - 19 - 1.8/575=4, 3.0/1290=3, 2.3/1291=2, 2181/4.5=2 HD2 PRO 58 + H ALA 117 OK 14 83 - 17 - 1.8/575=3, 3.0/1290=3, 2.3/1291=2, 2181/4.6=2 HA GLN 64 + H ALA 417 OK 11 98 - 11 - 8.8/1299=2, 2.9/180=1, 4.9/1699=1 HA GLN 64 + H ALA 117 OK 10 98 - 11 - 8.8/1299=1, 2.9/180=1 HA TYR 52 - H ALA 417 lone 9 97 - 9 - 2.5/1289=3, 5.7/57=1 HA TYR 52 - H ALA 117 lone 8 97 - 8 - 2.5/1289=3, 5.7/57=1 HD2 PRO 112 - H ALA 117 lone 6 78 - 7 - 1.8/575=2, 8.3/574=1, 3.0/1293=1 HD2 PRO 112 - H ALA 417 lone 6 78 - 7 - 1.8/575=1, 3.0/1293=1, 8.3/574=1 HA ARG 74 - H ALA 417 lone 2 81 - 2 - HA ARG 74 - H ALA 117 lone 2 81 - 2 - HA ALA 102 - H ALA 417 lone 2 81 - 2 - HA ALA 102 - H ALA 117 lone 2 81 - 2 - Peak 578 from n15no.peaks (4.23, 7.76, 120.22 ppm; 3.14 A): 1 out of 14 assignments used, quality = 0.96: HA ALA 117 + H ALA 117 OK 96 96 - 100 - 2.9=100 HA ALA 117 - H ALA 417 OK 36 96 - 38 - 3902=8, 2.1/1296=8, 3.6/574=5, 4.3/1294=5...(14) HA GLU 60 - H ALA 417 lone 9 99 - 9 - 1624/3.6=2, 2248=2 HA GLU 53 - H ALA 417 lone 9 100 - 9 - 3902=2, 5.0/1289=1 HA GLU 60 - H ALA 117 lone 9 99 - 9 - 1624/3.7=2, 2248=2 HA GLU 53 - H ALA 117 lone 9 100 - 9 - 3902=2, 5.0/1289=1 HA3 GLY 57 - H ALA 417 lone 7 81 - 9 - 3.7/575=2, 3.7/577=2, 1624/3.6=1, 5.9/1290=1 HA3 GLY 57 - H ALA 117 lone 6 81 - 8 - 3.7/575=2, 3.7/577=1, 1624/3.7=1 HA GLU 67 - H ALA 417 lone 5 89 - 5 - HA GLU 67 - H ALA 117 lone 4 89 - 5 - HA THR 56 - H ALA 417 lone 3 73 - 3 - HA THR 56 - H ALA 117 lone 2 73 - 3 - HA2 GLY 39 - H ALA 417 lone 2 87 - 2 - HA2 GLY 39 - H ALA 117 lone 1 87 - 2 - Peak 579 from n15no.peaks (8.44, 7.88, 121.03 ppm; 4.24 A): 6 out of 6 assignments used, quality = 0.78: H ARG 44 + H ALA 42 OK 46 87 - 53 - 7.8=16, 5.9/700=12, 121/4.7=10, 1655/5.8=8...(9) H ARG 44 + H ALA 342 OK 31 87 - 36 - 121/4.6=6, 160/3.6=6, 123=4, 1655/5.8=4...(12) H GLU 54 + H ALA 342 OK 15 99 - 15 - 160/3.6=3, 121/4.6=2, 3.6/3903=2, 123=2...(7) H GLU 54 + H ALA 42 OK 14 99 - 14 - 160/3.6=3, 121/4.7=2, 3.6/3903=2, 123=2...(7) H GLU 53 + H ALA 342 OK 11 100 - 11 - 3.0/3903=2, 121/4.6=2, 3.9/701=1, 1655/5.8=1 H GLU 53 + H ALA 42 OK 10 100 - 10 - 3.0/3903=2, 121/4.7=2, 1655/5.8=1, 3.9/701=1 Peak 580 from n15no.peaks (4.05, 7.88, 121.03 ppm; 3.18 A): 1 out of 14 assignments used, quality = 0.99: HA ALA 42 + H ALA 42 OK 99 99 - 100 - 3.0=100 HA ALA 43 - H ALA 42 OK 39 100 - 39 - 6.5=12, 4.9/700=9, 2.1/1654=6, 3.6/579=5...(11) HA ALA 42 - H ALA 342 OK 22 99 - 22 - 2.1/700=5, 1577=3, 32/2.9=2, 5.4/120=2...(9) HA ALA 43 - H ALA 342 OK 21 100 - 21 - 3.6/579=4, 2.1/1654=3, 1577=3, 32/2.9=2...(8) HA3 GLY 39 - H ALA 42 OK 17 97 - 17 - 1504/2.9=4, ~1510=3, 5.5/702=2, 1501/8.4=2...(6) HA3 GLY 39 - H ALA 342 OK 16 97 - 17 - 1504/2.9=4, ~1510=2, 1511/6.5=2, ~646=1...(6) HA GLU 85 - H ALA 342 lone 4 81 - 5 - HA GLU 85 - H ALA 42 lone 4 81 - 5 - HA LEU 68 - H ALA 342 lone 2 92 - 2 - HA LEU 68 - H ALA 42 lone 2 92 - 2 - HA LEU 96 - H ALA 342 lone 2 93 - 2 - HA LEU 96 - H ALA 42 lone 2 93 - 2 - HA GLU 90 - H ALA 342 lone 1 92 - 1 - HA GLU 90 - H ALA 42 lone 1 92 - 1 - Peak 582 from n15no.peaks (7.06, 7.90, 119.43 ppm; 4.92 A): 4 out of 4 assignments used, quality = 0.88: QE PHE 92 + H VAL 419 OK 59 99 - 60 - 3973/4.0=16, 131=12, 3977/4.0=10, 2.2/627=6...(20) QE PHE 92 + H VAL 119 OK 58 99 - 59 - 3973/4.0=16, 131=12, 3977/4.0=10, 2.2/627=6...(20) HD2 HIS 51 + H VAL 419 OK 17 83 - 21 - 65/4.6=8, 3977/4.0=3, 3973/4.0=3, 65/599=2...(6) HD2 HIS 51 + H VAL 119 OK 17 83 - 21 - 65/4.6=8, 3977/4.0=3, 3973/4.0=3, 65/599=2...(6) Peak 583 from n15no.peaks (3.48, 7.90, 119.43 ppm; 3.42 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 119 + H VAL 119 OK 100 100 - 100 - 3.0=100 HA VAL 119 + H VAL 419 OK 77 100 - 77 - 3964=14, 3.2/1312=12, 3.6/599=11, 3.0/3967=10...(28) Peak 584 from n15no.peaks (3.94, 7.90, 119.43 ppm; 3.60 A): 10 out of 20 assignments used, quality = 0.81: HA ALA 116 + H VAL 119 OK 27 87 - 31 - 2.1/1660=14, 6.9/531=4, 3883/4.0=3, 8.8/1311=2...(10) HA ALA 116 + H VAL 419 OK 25 87 - 29 - 2.1/1660=9, 3883/4.0=3, 6.9/531=3, 586/4.6=2...(11) HA ALA 115 + H VAL 119 OK 20 99 - 20 - 5.0/1660=7, 586/4.6=3, 3883/4.0=2, 3942/4.9=2 HA ALA 115 + H VAL 419 OK 18 99 - 18 - 5.0/1660=4, 586/4.6=2, 3883/4.0=2, 3942/4.9=2 HA LEU 89 + H VAL 419 OK 11 99 - 11 - 5.3/1308=1 HA LEU 89 + H VAL 119 OK 11 99 - 11 - 5.3/1308=1 QD PRO 38 + H VAL 419 OK 11 92 - 12 - 3960/4.0=2, 3959/4.0=2, 2.9/1309=1, 1759/4.0=1 QD PRO 38 + H VAL 119 OK 10 92 - 11 - 3960/4.0=2, 3959/4.0=1, 2.9/1309=1, 1759/4.0=1 HA GLN 59 + H VAL 419 OK 10 95 - 11 - 4.9/2171=3, 4.0/1308=2 HA GLN 59 + H VAL 119 OK 10 95 - 11 - 4.9/2171=3, 4.0/1308=2 HA GLN 91 - H VAL 419 poor 7 65 - 11 - 8.3/582=2, 3.6/420=1, 6.2/627=1, 6.3/1306=1 HA GLN 91 - H VAL 119 poor 7 65 - 11 - 8.3/582=2, 3.6/420=1, 6.2/627=1, 6.3/1306=1 QA GLY 106 - H VAL 419 lone 7 98 - 7 - 3942/4.9=2, 3937/4.9=1, 5.5/1308=1 QA GLY 106 - H VAL 119 lone 6 98 - 7 - 3942/4.9=2, 3937/4.9=1, 5.5/1308=1 HA LEU 65 - H VAL 419 lone 5 71 - 7 - 3959/4.0=1, 1759/4.0=1, 3960/4.0=1 HA LEU 65 - H VAL 119 lone 5 71 - 7 - 3959/4.0=1, 1759/4.0=1 HA GLN 82 - H VAL 419 lone 3 97 - 3 - HA GLN 82 - H VAL 119 lone 3 97 - 3 - QA GLY 127 - H VAL 419 lone 1 71 - 1 - QA GLY 127 - H VAL 119 lone 1 71 - 1 - Peak 585 from n15no.peaks (4.21, 7.90, 119.43 ppm; 3.74 A): 2 out of 18 assignments used, quality = 0.97: HA LEU 118 + H VAL 119 OK 92 92 - 100 - 3.6=100 HA LEU 118 + H VAL 419 OK 59 92 - 64 - 2.9/531=13, 3.0/1311=11, 3.0/1310=8, 527/4.2=7...(19) HA2 GLY 39 - H VAL 419 lone 7 100 - 7 - 1510/4.2=1 HA GLU 67 - H VAL 419 lone 7 100 - 7 - HA GLU 67 - H VAL 119 lone 6 100 - 6 - HA2 GLY 39 - H VAL 119 lone 6 100 - 6 - 1510/4.6=1 HA3 GLY 57 - H VAL 419 lone 6 100 - 6 - 5.9/2171=3 HA LEU 86 - H VAL 419 lone 6 89 - 7 - HA3 GLY 57 - H VAL 119 lone 6 100 - 6 - 5.9/2171=3 HA GLU 60 - H VAL 419 lone 5 90 - 6 - 7.9/2171=2 HA GLU 76 - H VAL 419 lone 5 93 - 6 - 5.3/2715=3 HA GLU 60 - H VAL 119 lone 5 90 - 6 - 7.9/2171=2 HA LEU 86 - H VAL 119 lone 5 89 - 6 - HA GLU 76 - H VAL 119 lone 5 93 - 6 - 5.3/2715=3 HA ARG 103 - H VAL 419 lone 5 71 - 7 - 537/4.2=1, 531/4.2=1, 887/4.9=1 HA ARG 103 - H VAL 119 lone 4 71 - 6 - 537/4.6=1 HA GLU 53 - H VAL 419 lone 4 68 - 6 - 5.0/1307=2 HA GLU 53 - H VAL 119 lone 4 68 - 6 - 5.0/1307=2 Peak 586 from n15no.peaks (3.94, 7.83, 119.62 ppm; 3.72 A): 4 out of 40 assignments used, quality = 0.81: HA ALA 116 + H LEU 118 OK 40 87 - 45 - 6.9=16, 3.6/574=13, 5.0/1304=10, 5.0/1689=3...(11) HA ALA 115 + H LEU 118 OK 38 99 - 38 - 2.9/534=6, 2.1/1689=5, 6.6/1304=5, 3895=5...(14) HA ALA 115 + H LEU 418 OK 32 99 - 32 - 2.9/534=5, 3895=4, 2.1/1689=4, 3942/4.7=2...(14) HA ALA 116 + H LEU 418 OK 27 87 - 31 - 3.6/574=7, 3895=4, 5.0/1304=4, 584/4.6=2...(13) HA GLN 59 - H LEU 418 poor 10 95 - 10 - 2216/4.6=2, 2197/6.0=1 HA GLN 59 - H LEU 118 poor 10 95 - 10 - 2216/4.5=2, 2197/5.9=1 HA LEU 89 - H LEU 418 lone 8 99 - 8 - 584/4.6=1 QA GLY 106 - H LEU 418 lone 8 98 - 8 - 3942/4.7=2, 4.3/3622=2, 3937/4.7=1 HA LEU 89 - H LEU 118 lone 8 99 - 8 - 584/4.6=1 QA GLY 106 - H LEU 118 lone 8 98 - 8 - 3942/4.8=2, 4.3/3622=2, 3937/4.8=1 QD PRO 38 - H LEU 418 lone 5 92 - 5 - HA GLN 91 - H LEU 418 lone 4 65 - 7 - 3.0/531=2, ~1152=1 QD PRO 38 - H LEU 118 lone 4 92 - 5 - HA GLN 91 - H LEU 118 lone 4 65 - 7 - 3.0/531=2, ~1152=1 HA GLN 82 - H LEU 418 lone 4 97 - 4 - HA GLN 82 - H LEU 118 lone 4 97 - 4 - HA LEU 65 - H LEU 418 lone 3 71 - 5 - HA LEU 65 - H LEU 118 lone 3 71 - 5 - HA GLN 59 - H ARG 423 lone 3 40 - 7 - 6.9/2243=1, 6.9/2240=1 HA GLN 59 - H ARG 123 lone 3 40 - 6 - 6.9/2243=1, 6.9/2240=1 HA ALA 115 - H ARG 423 lone 2 45 - 4 - HA ALA 115 - H ARG 123 lone 2 45 - 4 - QA GLY 106 - H ARG 423 lone 2 43 - 4 - QA GLY 106 - H ARG 123 lone 2 43 - 4 - QA GLY 127 - H LEU 418 lone 1 71 - 1 - HA ALA 116 - H ARG 423 lone 1 35 - 2 - QA GLY 127 - H LEU 118 lone 1 71 - 1 - HA ALA 116 - H ARG 123 lone 1 35 - 2 - HA GLN 91 - H ARG 423 lone 0 24 - 2 - HA GLN 91 - H ARG 123 lone 0 24 - 2 - HA GLN 82 - H ARG 423 lone 0 43 - 1 - HA GLN 82 - H ARG 123 lone 0 43 - 1 - HA LEU 89 - H ARG 423 lone 0 45 - 1 - HA LEU 89 - H ARG 123 lone 0 45 - 1 - HA LEU 65 - H ARG 423 lone 0 27 - 1 - HA LEU 65 - H ARG 123 lone 0 27 - 1 - QA GLY 127 - H ARG 423 lone 0 27 - 1 - QA GLY 127 - H ARG 123 lone 0 27 - 1 - QD PRO 38 - H ARG 423 lone 0 38 - 0 - QD PRO 38 - H ARG 123 lone 0 38 - 0 - Peak 587 from n15no.peaks (4.44, 8.49, 109.93 ppm; 4.78 A): 1 out of 16 assignments used, quality = 0.99: HA PRO 126 + H GLY 127 OK 99 99 - 100 - 3.6=100 HA PRO 126 - H GLY 427 OK 33 99 - 34 - 1058/3.9=9, 580/3.9=7, 4081/4.8=6, 1057/5.6=5...(9) HA2 GLY 57 - H GLY 427 lone 8 83 - 9 - HA2 GLY 57 - H GLY 127 lone 8 83 - 9 - HA GLU 41 - H GLY 427 lone 5 76 - 7 - 22/3.9=2, 4081/4.8=2, 475/3.9=1 HA GLU 41 - H GLY 127 lone 5 76 - 7 - 22/3.9=2, 4081/4.8=1, 475/3.9=1 HA SER 79 - H GLY 427 lone 5 100 - 5 - HA SER 79 - H GLY 127 lone 5 100 - 4 - HB2 SER 79 - H GLY 427 lone 4 100 - 4 - HA PHE 47 - H GLY 427 lone 4 93 - 4 - 5.3/1992=1 HB2 SER 79 - H GLY 127 lone 4 100 - 4 - HA PHE 47 - H GLY 127 lone 4 93 - 4 - 5.3/1992=1 HA VAL 77 - H GLY 427 lone 3 87 - 3 - HA VAL 77 - H GLY 127 lone 3 87 - 3 - HA PRO 109 - H GLY 427 lone 2 85 - 3 - HA PRO 109 - H GLY 127 lone 2 85 - 3 - Peak 588 from n15no.peaks (3.98, 8.49, 109.93 ppm; 4.99 A): 1 out of 28 assignments used, quality = 0.97: QA GLY 127 + H GLY 127 OK 97 97 - 100 - 2.5=100 QA GLY 127 - H GLY 427 lone 7 97 - 7 - 4.5/587=5, 7.4/4073=1, 7.4/4074=1 HA PRO 112 - H GLY 427 lone 7 100 - 7 - 3804/4.6=2, 3.6/544=1 HA PRO 112 - H GLY 127 lone 7 100 - 7 - 3804/4.6=2, 3.6/544=1 HA GLN 59 - H GLY 127 lone 6 76 - 8 - HA GLN 59 - H GLY 427 lone 6 76 - 8 - HB3 SER 111 - H GLY 427 lone 4 92 - 4 - 3722/5.3=1 HB3 SER 111 - H GLY 127 lone 3 92 - 4 - 3722/5.5=1 HB3 SER 79 - H GLY 427 lone 3 87 - 3 - HA ARG 46 - H GLY 427 lone 3 100 - 3 - HB3 SER 79 - H GLY 127 lone 3 87 - 3 - HA ARG 46 - H GLY 127 lone 3 100 - 3 - HA GLN 91 - H GLY 427 lone 2 98 - 2 - HA GLN 91 - H GLY 127 lone 2 98 - 2 - HA GLN 105 - H GLY 427 lone 2 100 - 2 - HA GLN 105 - H GLY 127 lone 2 100 - 2 - HA PHE 92 - H GLY 427 lone 2 93 - 2 - HA PHE 92 - H GLY 127 lone 2 93 - 2 - QA GLY 121 - H GLY 127 lone 1 100 - 1 - QA GLY 121 - H GLY 427 lone 1 100 - 1 - HA GLN 71 - H GLY 427 lone 1 100 - 1 - HA GLN 71 - H GLY 127 lone 1 100 - 1 - HD2 PRO 75 - H GLY 427 lone 1 81 - 1 - HD2 PRO 75 - H GLY 127 lone 1 81 - 1 - HA GLN 82 - H GLY 427 lone 1 68 - 1 - HA GLN 82 - H GLY 127 lone 1 68 - 1 - QA GLY 106 - H GLY 427 lone 1 65 - 1 - QA GLY 106 - H GLY 127 lone 1 65 - 1 - Peak 589 from n15no.peaks (8.01, 8.25, 123.25 ppm; 3.86 A): 4 out of 10 assignments used, quality = 0.93: H ARG 124 + H GLU 125 OK 76 99 - 77 - 4.6=57, 2.9/605=23, 1339/4.5=8, 1338/4.4=5...(11) H ARG 124 + H GLU 425 OK 56 99 - 56 - 590=13, 2.9/605=11, 4056/3.6=7, 1339/4.4=7...(17) H ARG 78 + H GLU 425 OK 17 85 - 20 - 299/3.6=12, 299/605=2, 3.0/604=1, 4.6/320=1 H ARG 78 + H GLU 125 OK 15 85 - 17 - 299/3.6=11, 3.0/604=1 H ARG 108 - H GLU 425 lone 6 98 - 6 - H ARG 108 - H GLU 125 lone 6 98 - 6 - H LEU 73 - H GLU 425 lone 4 90 - 4 - 4056/3.6=1 H LEU 73 - H GLU 125 lone 4 90 - 4 - 4056/3.6=1 H CYS 49 - H GLU 425 lone 1 83 - 1 - H CYS 49 - H GLU 125 lone 1 83 - 1 - Peak 590 from n15no.peaks (8.25, 8.00, 120.99 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.98: H GLU 125 + H ARG 124 OK 93 100 - 93 - 4.6=84, 605/2.9=27, 4.5/1339=11, 4.4/1338=7...(13) H GLU 125 + H ARG 424 OK 66 100 - 66 - 589=15, 605/3.0=13, 3.6/4056=10, 4.5/1339=9...(18) H MET 83 - H ARG 424 lone 4 97 - 4 - H MET 83 - H ARG 124 lone 3 97 - 4 - Peak 591 from n15no.peaks (7.82, 8.00, 120.99 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.84: H ARG 123 + H ARG 124 OK 67 96 - 70 - 4.6=48, 2.9/608=9, 1300/4.0=6, 4043/5.2=5...(17) H ARG 123 + H ARG 424 OK 51 96 - 54 - 609=13, 4046/3.6=7, 4048/4.0=7, 2.9/4047=6...(22) H LEU 118 - H ARG 424 lone 9 89 - 10 - 4041/5.4=1, 609=1, 4048/4.0=1 H LEU 118 - H ARG 124 lone 9 89 - 10 - 4041/5.4=2, 609=1, 4048/4.0=1 H GLU 114 - H ARG 424 lone 4 95 - 5 - H GLU 114 - H ARG 124 lone 4 95 - 4 - H ALA 61 - H ARG 424 lone 2 65 - 3 - H ALA 61 - H ARG 124 lone 2 65 - 3 - Peak 592 from n15no.peaks (7.97, 7.64, 120.60 ppm; 3.20 A): 2 out of 12 assignments used, quality = 0.79: H GLY 121 + H LEU 122 OK 55 100 - 55 - 4.6=33, 3.6/614=7, 4.7/594=5, 1319/4.0=4...(14) H GLY 121 + H LEU 422 OK 54 100 - 54 - 617=15, 2.5/615=7, 3.6/614=6, 620/2.7=6...(24) H VAL 104 - H LEU 422 lone 8 100 - 8 - 2.9/3585=3 H VAL 104 - H LEU 122 lone 8 100 - 8 - 2.9/3585=3, 3983/2.5=1 H ALA 115 - H LEU 422 lone 5 73 - 6 - 3996/4.8=1 H ALA 115 - H LEU 122 lone 5 73 - 6 - 3996/4.8=1 H ARG 70 - H LEU 422 lone 3 98 - 3 - H ARG 70 - H LEU 122 lone 3 98 - 3 - H LEU 73 - H LEU 422 lone 2 81 - 3 - H LEU 73 - H LEU 122 lone 2 81 - 3 - H GLU 41 - H LEU 422 lone 2 99 - 2 - H GLU 41 - H LEU 122 lone 2 99 - 2 - Peak 593 from n15no.peaks (7.82, 7.64, 120.60 ppm; 3.08 A): 4 out of 8 assignments used, quality = 0.85: H ARG 123 + H LEU 122 OK 56 96 - 58 - 4.5=32, 3985/3.0=9, 4.6/1326=5, 4.6/1327=5...(15) H ARG 123 + H LEU 422 OK 48 96 - 50 - 603=11, 3985/2.9=6, 4.6/1326=5, 3.6/3984=5...(20) H LEU 118 + H LEU 122 OK 19 89 - 21 - 5.0/3911=3, 6.3/616=3, 603=2, 6.6/1328=2...(10) H LEU 118 + H LEU 422 OK 19 89 - 21 - 5.0/3911=3, 6.3/616=3, 603=2, 6.6/1328=2...(10) H GLU 114 - H LEU 122 lone 5 95 - 5 - H GLU 114 - H LEU 422 lone 5 95 - 5 - H ALA 61 - H LEU 422 lone 4 65 - 6 - 5.2/2242=1 H ALA 61 - H LEU 122 lone 4 65 - 6 - 5.2/2242=1 Peak 594 from n15no.peaks (8.39, 7.64, 120.60 ppm; 4.54 A): 2 out of 6 assignments used, quality = 0.93: H ASP 120 + H LEU 122 OK 75 100 - 75 - 7.7=20, 3.6/616=17, 2.9/614=15, 596/4.6=12...(17) H ASP 120 + H LEU 422 OK 73 100 - 73 - 3.6/616=18, 2.9/614=15, 596/4.6=12, 4.7/592=11...(19) H ALA 55 - H LEU 122 lone 8 98 - 8 - 3614/2.5=2, 596/4.6=1 H ALA 55 - H LEU 422 lone 8 98 - 8 - 3614/2.7=2, 596/4.6=1 H ARG 48 - H LEU 422 lone 4 78 - 6 - 147/2.9=1, 136=1 H ARG 48 - H LEU 122 lone 4 78 - 5 - 147/3.0=1 Peak 596 from n15no.peaks (8.39, 7.97, 105.36 ppm; 3.50 A): 2 out of 6 assignments used, quality = 0.91: H ASP 120 + H GLY 121 OK 69 100 - 69 - 4.7=43, 3.6/621=8, 1494/4.6=8, 1496/4.6=8...(14) H ASP 120 + H GLY 421 OK 69 100 - 69 - 597=19, 2.9/618=9, 622/3.6=9, 3.6/621=8...(20) H ALA 55 - H GLY 421 lone 7 98 - 7 - H ALA 55 - H GLY 121 lone 6 98 - 6 - H ARG 48 - H GLY 421 lone 4 78 - 5 - 4.6/617=1, 5.0/97=1 H ARG 48 - H GLY 121 lone 4 78 - 5 - 5.0/97=1, 4.6/617=1 Peak 597 from n15no.peaks (7.97, 8.39, 120.25 ppm; 3.24 A): 2 out of 12 assignments used, quality = 0.85: H GLY 121 + H ASP 420 OK 63 100 - 63 - 596=17, 618/3.0=8, 3.6/622=8, 621/3.6=7...(20) H GLY 121 + H ASP 120 OK 61 100 - 61 - 4.7=34, 621/3.6=7, 4.6/1494=7, 4.6/1496=6...(15) H ARG 70 - H ASP 420 lone 6 98 - 6 - 992/4.3=1 H ARG 70 - H ASP 120 lone 6 98 - 6 - 992/4.3=1 H ALA 115 - H ASP 120 lone 5 73 - 7 - 2.9/624=2 H ALA 115 - H ASP 420 lone 5 73 - 7 - 2.9/624=2 H VAL 104 - H ASP 120 lone 4 100 - 4 - H VAL 104 - H ASP 420 lone 4 100 - 4 - H LEU 73 - H ASP 420 lone 3 81 - 4 - 4.2/2643=2 H LEU 73 - H ASP 120 lone 3 81 - 4 - 4.2/2643=2 H GLU 41 - H ASP 420 lone 2 99 - 2 - H GLU 41 - H ASP 120 lone 2 99 - 2 - Peak 599 from n15no.peaks (7.91, 8.39, 120.25 ppm; 3.22 A): 2 out of 4 assignments used, quality = 0.86: H VAL 119 + H ASP 420 OK 65 100 - 65 - 532=21, 583/3.6=9, 3.0/623=9, 1312/4.3=7...(19) H VAL 119 + H ASP 120 OK 60 100 - 60 - 4.6=34, 1312/4.3=8, 626/2.9=7, 4.0/806=7...(16) H GLN 91 - H ASP 120 lone 9 95 - 10 - 1160/4.3=3, 3964/3.6=1, 3979/4.3=1, 3967/4.5=1 H GLN 91 - H ASP 420 lone 9 95 - 10 - 1160/4.3=2, 3964/3.6=1, 3979/4.3=1, 3967/4.4=1 Peak 600 from n15no.peaks (3.84, 8.40, 119.93 ppm; 4.18 A): 2 out of 20 assignments used, quality = 1.00: HA GLU 54 + H ALA 55 OK 99 99 - 100 - 3.6=100 HA GLU 54 + H ALA 355 OK 60 99 - 61 - 2.5/808=8, 4.8/811=8, 100/4.0=7, 5.3/2126=7...(22) HD3 PRO 58 - H ALA 355 OK 20 76 - 27 - 7.6/154=3, 7.5/812=3, 2117/3.0=2, 2113/2.9=2...(15) HD3 PRO 98 - H ALA 355 OK 19 100 - 19 - 2.5/602=7, 3.8/808=1, 2117/3.0=1, 2113/2.9=1 HD3 PRO 58 - H ALA 55 OK 18 76 - 24 - 7.6/154=4, 7.5/812=3, 2113/2.9=3, 102/4.0=2...(10) HD3 PRO 98 - H ALA 55 OK 18 100 - 18 - 2.5/602=7, 3.8/808=1, 2113/2.9=1, 2117/3.0=1 HD2 PRO 97 - H ALA 355 OK 16 83 - 19 - 3.6/602=6, 2.3/809=2, 3.0/808=2, 102/4.0=2...(7) HD2 PRO 97 - H ALA 55 OK 15 83 - 18 - 3.6/602=6, 2.3/809=2, 3.0/808=2, 102/4.0=2...(7) HD2 PRO 40 - H ALA 355 lone 7 99 - 7 - HD2 PRO 40 - H ALA 55 lone 6 99 - 6 - HA ARG 48 - H ALA 355 lone 5 100 - 5 - 8.4/79=1 HA ARG 48 - H ALA 55 lone 5 100 - 5 - 8.4/79=1 HA GLU 81 - H ALA 355 lone 5 100 - 5 - HA GLU 81 - H ALA 55 lone 5 100 - 4 - HA3 GLY 110 - H ALA 355 lone 3 85 - 4 - HD2 PRO 126 - H ALA 355 lone 3 90 - 3 - HA3 GLY 110 - H ALA 55 lone 3 85 - 4 - HD2 PRO 126 - H ALA 55 lone 3 90 - 3 - QA GLY 128 - H ALA 355 lone 1 100 - 1 - QA GLY 128 - H ALA 55 lone 1 100 - 1 - Peak 602 from n15no.peaks (4.74, 8.40, 119.93 ppm; 4.06 A): 0 out of 4 assignments used, low quality = 0.19: HA HIS 51 - H ALA 355 OK 10 92 - 11 - 3.0/153=4, 5.9/79=3, 2790/7.5=1, ~1707=1...(6) HA HIS 51 - H ALA 55 OK 10 92 - 11 - 3.0/153=3, 5.9/79=3, ~1707=1, 2790/7.7=1...(6) HA PRO 97 - H ALA 355 poor 7 68 - 11 - 2.5/600=2, 2.3/808=2, 3.8/809=2, 3.6/600=1 HA PRO 97 - H ALA 55 poor 7 68 - 10 - 2.3/808=2, 2.5/600=2, 3.8/809=1, 3.6/600=1 Peak 603 from n15no.peaks (7.65, 7.80, 119.44 ppm; 3.34 A): 4 out of 20 assignments used, quality = 0.90: H LEU 122 + H ARG 123 OK 68 100 - 68 - 4.5=41, 3.0/3985=14, 1326/4.6=6, 1327/4.6=6...(16) H LEU 122 + H ARG 423 OK 59 100 - 59 - 593=14, 3.0/3985=8, 1326/4.6=6, 3984/3.6=6...(23) H LEU 122 + H LEU 418 OK 12 46 - 27 - 593=6, 3911/4.8=5, 616/6.3=4, 1328/6.6=3...(9) H LEU 122 + H LEU 118 OK 12 46 - 26 - 593=6, 3911/5.0=4, 616/6.3=4, 1328/6.6=3...(9) HE21 GLN 64 - H ARG 423 lone 9 100 - 9 - 3984/3.6=2, 917/4.6=1 HE21 GLN 64 - H ARG 123 lone 8 100 - 8 - 3984/3.6=2, 917/4.6=1 H PHE 47 - H ARG 423 lone 7 100 - 7 - 3984/3.6=1, 3988/4.9=1 H PHE 47 - H ARG 123 lone 7 100 - 7 - 3984/3.6=1 HE21 GLN 64 - H LEU 418 lone 2 46 - 5 - 3911/4.8=1 HE21 GLN 64 - H LEU 118 lone 2 46 - 5 - HE21 GLN 101 - H ARG 423 lone 2 68 - 3 - HE21 GLN 101 - H ARG 123 lone 2 68 - 3 - H PHE 47 - H LEU 418 lone 2 46 - 4 - 679/6.6=1, 3911/4.8=1 H PHE 47 - H LEU 118 lone 2 46 - 4 - 679/6.6=1 HE21 GLN 59 - H LEU 118 lone 1 22 - 5 - 1658/5.9=2, 849/3.6=1 HE21 GLN 59 - H LEU 418 lone 1 22 - 5 - 1658/6.0=2 HE21 GLN 59 - H ARG 423 lone 1 60 - 2 - HE21 GLN 59 - H ARG 123 lone 1 60 - 1 - HE21 GLN 101 - H LEU 418 lone 0 26 - 2 - HE21 GLN 101 - H LEU 118 lone 0 26 - 2 - Peak 604 from n15no.peaks (4.61, 8.25, 123.25 ppm; 3.77 A): 4 out of 6 assignments used, quality = 0.86: HA GLU 125 + H GLU 125 OK 71 71 - 100 - 3.0=100 HA GLU 125 + H GLU 425 OK 39 71 - 55 - 3.0/4071=8, 3.0/4072=8, 4066/3.9=5, 5.3/605=5...(21) HA PRO 58 + H GLU 425 OK 12 100 - 12 - ~123=1, 4066/3.9=1, 2.3/1333=1, 3.6/606=1...(8) HA PRO 58 + H GLU 125 OK 12 100 - 12 - 4066/3.8=1, ~123=1, ~119=1, 2.3/1333=1...(7) HA ARG 78 - H GLU 425 lone 6 87 - 6 - 3.0/589=3, 3.6/320=1 HA ARG 78 - H GLU 125 lone 5 87 - 6 - 3.0/589=2, 3.6/320=1 Peak 605 from n15no.peaks (4.38, 8.25, 123.25 ppm; 3.12 A): 2 out of 4 assignments used, quality = 0.83: HA ARG 124 + H GLU 125 OK 73 97 - 76 - 3.6=67, 2.9/590=9, 573/4.5=6, 3.0/1336=4...(8) HA ARG 124 + H GLU 425 OK 36 97 - 37 - 2.9/590=6, 575/4.0=6, 1242/4.0=5, 1244/4.4=5...(12) HA PRO 75 - H GLU 425 lone 3 63 - 5 - 1242/4.0=1 HA PRO 75 - H GLU 125 lone 3 63 - 4 - Peak 606 from n15no.peaks (3.80, 8.25, 123.25 ppm; 4.75 A): 4 out of 24 assignments used, quality = 0.94: HD2 PRO 126 + H GLU 125 OK 80 81 - 99 - 4.8=98, ~4082=20, 4083/3.0=17, 4.8/1334=12...(12) HD2 PRO 126 + H GLU 425 OK 47 81 - 59 - 3.8/604=9, 4.8/4071=9, ~4082=8, 4.8/4072=8...(18) HD2 PRO 97 + H GLU 425 OK 27 89 - 31 - 3.6/1331=17, 3.0/3417=11, 3.0/1333=2 HD2 PRO 97 + H GLU 125 OK 26 89 - 29 - 3.6/1331=16, 3.0/3417=10, 3.0/1333=2 HD3 PRO 58 - H GLU 425 OK 21 93 - 23 - 2152/3.0=3, 3.6/604=3, ~2149=2, ~2159=2...(10) HD3 PRO 58 - H GLU 125 OK 20 93 - 22 - 2152/3.0=3, 3.6/604=3, ~2149=2, ~2159=2...(10) HA LYS 80 - H GLU 425 OK 16 97 - 16 - 2903=5, 3.6/336=3, 5.4/2918=2, 6.8/338=1 HA LYS 80 - H GLU 125 OK 15 97 - 15 - 2903=4, 3.6/336=3, 5.4/2918=2, 6.8/338=1 HD3 PRO 112 - H GLU 425 lone 6 100 - 6 - HD3 PRO 112 - H GLU 125 lone 6 100 - 5 - HA VAL 104 - H GLU 425 lone 5 100 - 5 - HA VAL 104 - H GLU 125 lone 4 100 - 4 - HA GLU 113 - H GLU 425 lone 3 100 - 3 - HA GLU 113 - H GLU 125 lone 3 100 - 3 - HA3 GLY 110 - H GLU 425 lone 2 87 - 2 - HA3 GLY 110 - H GLU 125 lone 2 87 - 2 - HA ARG 66 - H GLU 425 lone 1 100 - 1 - HA ARG 66 - H GLU 125 lone 1 100 - 1 - HA LEU 62 - H GLU 425 lone 1 83 - 1 - HA LEU 62 - H GLU 125 lone 1 83 - 1 - HA2 GLY 94 - H GLU 125 lone 1 95 - 1 - HA2 GLY 94 - H GLU 425 lone 1 95 - 1 - HA GLU 54 - H GLU 425 lone 1 57 - 1 - HA GLU 54 - H GLU 125 lone 1 57 - 1 - Peak 608 from n15no.peaks (4.34, 8.00, 120.99 ppm; 3.32 A): 3 out of 12 assignments used, quality = 0.96: HA ARG 123 + H ARG 124 OK 81 93 - 87 - 3.6=81, 2.9/591=11, 1232/5.2=4, 6.9/590=3...(10) HA ARG 124 + H ARG 124 OK 68 68 - 100 - 2.9=100 HA ARG 123 + H ARG 424 OK 39 93 - 42 - 2.9/591=8, 4047=6, 1230/4.0=5, 4046/4.7=4...(14) HA ARG 124 - H ARG 424 OK 36 68 - 54 - 4056=6, 3.4/1339=6, 3.6/590=6, 3.0/4057=6...(19) HA PRO 75 - H ARG 424 OK 13 98 - 13 - 2692/4.0=1, 3.6/2707=1, 3.6/2703=1, 2693/4.0=1 HA PRO 75 - H ARG 124 OK 12 98 - 12 - 2692/4.0=1, 3.6/2707=1, 3.6/2703=1, 2693/4.0=1 HA ARG 108 - H ARG 424 lone 5 71 - 7 - HA ARG 108 - H ARG 124 lone 5 71 - 6 - HA GLN 107 - H ARG 424 lone 4 95 - 4 - HA GLN 107 - H ARG 124 lone 4 95 - 4 - HA ALA 61 - H ARG 424 lone 2 73 - 2 - HA ALA 61 - H ARG 124 lone 2 73 - 2 - Peak 609 from n15no.peaks (8.01, 7.80, 119.44 ppm; 3.57 A): 4 out of 20 assignments used, quality = 0.89: H ARG 124 + H ARG 123 OK 68 99 - 69 - 4.6=46, 608/2.9=9, 4.0/1300=7, 5.4/612=5...(17) H ARG 124 + H ARG 423 OK 54 99 - 54 - 591=15, 3.6/4046=8, 4.0/4048=7, 4047/3.0=6...(22) H ARG 78 + H ARG 423 OK 14 85 - 17 - 299/6.3=4, 4.0/2828=2, 295=2, 4047/3.0=2...(6) H ARG 78 + H ARG 123 OK 14 85 - 16 - 299/6.3=4, 4.0/2828=2, 295=2, 4047/2.9=1...(6) H ARG 108 - H ARG 423 lone 8 98 - 9 - 4047/3.0=2, 3.0/3662=1, 1250/4.6=1 H ARG 108 - H ARG 123 lone 8 98 - 8 - 4047/2.9=2, 3.0/3662=1, 1250/4.6=1 H ARG 124 - H LEU 418 poor 5 45 - 10 - 591=3, 5.4/4041=1 H ARG 124 - H LEU 118 lone 4 45 - 10 - 591=3, 5.4/4041=1 H LEU 73 - H ARG 423 lone 4 90 - 4 - H LEU 73 - H ARG 123 lone 4 90 - 4 - H ARG 108 - H LEU 418 lone 2 43 - 5 - 1251/4.7=1 H ARG 108 - H LEU 118 lone 2 43 - 5 - 1251/4.8=1 H CYS 49 - H ARG 423 lone 1 83 - 1 - H CYS 49 - H ARG 123 lone 1 83 - 1 - H ARG 78 - H LEU 418 lone 1 34 - 2 - H ARG 78 - H LEU 118 lone 1 34 - 2 - H LEU 73 - H LEU 418 lone 1 37 - 1 - H LEU 73 - H LEU 118 lone 1 37 - 1 - H CYS 49 - H LEU 118 lone 0 33 - 1 - H CYS 49 - H LEU 418 lone 0 33 - 0 - Peak 610 from n15no.peaks (4.57, 7.80, 119.44 ppm; 4.23 A): 5 out of 8 assignments used, quality = 0.82: HA ASP 120 + H ARG 423 OK 46 99 - 46 - 4031/3.4=11, 614/4.6=9, 4027/5.3=7, 4032/4.9=7...(14) HA ASP 120 + H ARG 123 OK 45 99 - 45 - 4031/3.4=11, 614/4.5=9, 4027/5.1=8, 4032/4.9=7...(13) HA GLU 125 + H ARG 423 OK 19 85 - 22 - 6.2/591=5, 4031/3.4=3, 7.8/4048=3, 8.1/4046=2...(7) HA GLU 125 + H ARG 123 OK 18 85 - 21 - 6.2/591=6, 4031/3.4=4, 4027/5.1=3, 4032/4.9=2...(6) HA ASP 120 + H LEU 418 OK 10 45 - 23 - 626/4.6=9, 1761/6.6=5, 622/7.8=3, 6.8/593=1 HA ASP 120 - H LEU 118 poor 9 45 - 21 - 626/4.6=9, 1761/6.6=6, 6.8/593=1 HA GLU 125 - H LEU 418 lone 1 34 - 4 - HA GLU 125 - H LEU 118 lone 1 34 - 4 - Peak 611 from n15no.peaks (4.31, 7.80, 119.44 ppm; 2.98 A): 4 out of 28 assignments used, quality = 0.99: HA ARG 123 + H ARG 123 OK 92 92 - 100 - 2.9=100 HA LEU 122 + H ARG 123 OK 72 100 - 72 - 3.6=58, 3.0/593=8, 3.0/1884=4, 3.0/1881=4...(12) HA LEU 122 + H ARG 423 OK 49 100 - 49 - 3985=10, 3.0/593=7, 4001/4.6=4, 3.0/1884=4...(21) HA ARG 123 + H ARG 423 OK 48 92 - 52 - 4046=8, 2.5/4048=7, 1230/3.4=5, 3.6/591=5...(25) HA ALA 61 - H ARG 423 lone 8 100 - 8 - 2.1/1669=1 HA ALA 61 - H ARG 123 lone 8 100 - 8 - 2.1/1669=1 HA ARG 108 - H ARG 423 lone 8 100 - 7 - 3662=1 HA ARG 108 - H ARG 123 lone 7 100 - 7 - 3662=1 HA LEU 122 - H LEU 418 poor 6 46 - 13 - 3.0/593=3, 3910/4.8=2, 3.0/1881=2, 3.0/1884=1 HA LEU 122 - H LEU 118 poor 6 46 - 12 - 3.0/593=3, 3910/5.0=2, 3.0/1881=2, 3.0/1884=1 HA GLN 107 - H ARG 423 lone 4 90 - 4 - HA GLN 107 - H ARG 123 lone 4 90 - 4 - HA ARG 123 - H LEU 418 lone 3 38 - 9 - 2.5/4048=1 HA ARG 123 - H LEU 118 lone 3 38 - 8 - 2.5/4048=1, 4.2/4041=1 HB THR 56 - H ARG 423 lone 2 81 - 3 - HB THR 56 - H ARG 123 lone 2 81 - 3 - HB2 SER 111 - H ARG 423 lone 2 100 - 2 - HB2 SER 111 - H ARG 123 lone 2 100 - 2 - HB2 SER 111 - H LEU 418 lone 1 46 - 2 - HB2 SER 111 - H LEU 118 lone 1 46 - 2 - HA ALA 61 - H LEU 418 lone 1 46 - 2 - HA ALA 61 - H LEU 118 lone 1 46 - 2 - HA ARG 108 - H LEU 418 lone 1 46 - 2 - HA ARG 108 - H LEU 118 lone 1 46 - 2 - HB THR 56 - H LEU 418 lone 0 32 - 1 - HB THR 56 - H LEU 118 lone 0 32 - 1 - HA GLN 107 - H LEU 418 lone 0 37 - 1 - HA GLN 107 - H LEU 118 lone 0 37 - 1 - Peak 612 from n15no.peaks (3.33, 7.80, 119.44 ppm; 4.59 A): 2 out of 8 assignments used, quality = 0.99: QD ARG 123 + H ARG 123 OK 92 99 - 93 - 5.1=74, 2.2/1300=13, 2.5/3563=13, 2.5/3565=13...(21) QD ARG 123 + H ARG 423 OK 84 99 - 85 - 2.2/4048=15, 4030/3.4=15, 1220/3.0=13, 2.5/3563=11...(27) QD ARG 123 - H LEU 118 OK 14 45 - 32 - 4025/6.6=6, 4041=5, 4042/7.3=5, 4028/7.5=3...(11) QD ARG 123 - H LEU 418 OK 14 45 - 31 - 4025/6.6=6, 4041=5, 4042/7.8=4, 4028/7.3=3...(11) HB2 TRP 72 - H ARG 423 lone 8 99 - 8 - 1220/3.0=2, 4030/3.4=1, 2646/4.7=1 HB2 TRP 72 - H ARG 123 lone 8 99 - 8 - 1220/2.9=2, 4030/3.4=1, 2646/4.6=1 HB2 TRP 72 - H LEU 418 lone 1 44 - 2 - HB2 TRP 72 - H LEU 118 lone 1 44 - 2 - Peak 613 from n15no.peaks (4.32, 7.64, 120.60 ppm; 3.12 A): 2 out of 14 assignments used, quality = 0.99: HA LEU 122 + H LEU 122 OK 99 99 - 100 - 3.0=100 HA LEU 122 + H LEU 422 OK 63 99 - 64 - 3.0/1326=10, 3984=9, 3.0/1327=8, 3.6/593=6...(24) HA ARG 123 - H LEU 122 OK 37 99 - 38 - 6.3=12, 2.9/593=9, ~3985=4, 6.0/1326=3...(11) HA ARG 123 - H LEU 422 OK 36 99 - 37 - 2.9/593=8, 4046/4.6=4, 5.3/3984=3, 6.0/1326=3...(20) HA ALA 61 - H LEU 422 lone 6 100 - 6 - HA ALA 61 - H LEU 122 lone 6 100 - 6 - HA ARG 108 - H LEU 122 lone 5 100 - 5 - HA ARG 108 - H LEU 422 lone 5 100 - 5 - HA GLN 107 - H LEU 122 lone 3 98 - 3 - HA GLN 107 - H LEU 422 lone 3 98 - 3 - HB2 SER 111 - H LEU 422 lone 2 98 - 2 - HB2 SER 111 - H LEU 122 lone 2 98 - 2 - HB THR 56 - H LEU 422 lone 2 63 - 4 - HB THR 56 - H LEU 122 lone 2 63 - 3 - Peak 614 from n15no.peaks (4.56, 7.64, 120.60 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.94: HA ASP 120 + H LEU 122 OK 76 100 - 76 - 6.8=27, 3.6/592=14, 2.9/594=13, 5.4/616=10...(21) HA ASP 120 + H LEU 422 OK 74 100 - 74 - 3.6/592=13, 2.9/594=13, 5.4/616=11, 618/4.6=10...(25) HA GLU 125 - H LEU 122 poor 9 68 - 12 - 610/4.5=3, 4031/5.9=2, 4032/7.8=1, 8.1/613=1...(6) HA GLU 125 - H LEU 422 poor 7 68 - 11 - 610/4.6=3, 4031/6.2=2, 8.1/613=1 Peak 615 from n15no.peaks (3.96, 7.64, 120.60 ppm; 3.38 A): 2 out of 28 assignments used, quality = 0.98: QA GLY 121 + H LEU 122 OK 96 96 - 100 - 2.5=100 QA GLY 121 + H LEU 422 OK 58 96 - 61 - 2.5/592=11, 3982=6, 4.5/614=6, 4.3/3984=5...(26) HA GLN 105 - H LEU 422 lone 7 98 - 7 - 4.3/3585=3 HA GLN 105 - H LEU 122 lone 7 98 - 7 - 4.3/3585=3 QA GLY 106 - H LEU 422 lone 7 95 - 7 - 5.6/3585=2, 3612=1 QA GLY 106 - H LEU 122 lone 7 95 - 7 - 5.6/3585=2, 3612=1 HA GLN 59 - H LEU 122 lone 4 98 - 4 - HA GLN 59 - H LEU 422 lone 4 98 - 4 - HA GLN 91 - H LEU 122 lone 3 100 - 3 - HA GLN 91 - H LEU 422 lone 3 100 - 3 - HA ARG 46 - H LEU 122 lone 3 90 - 3 - HA ARG 46 - H LEU 422 lone 3 90 - 3 - HA ALA 115 - H LEU 122 lone 3 63 - 4 - HA ALA 115 - H LEU 422 lone 2 63 - 4 - HA PRO 112 - H LEU 122 lone 2 92 - 3 - HA PRO 112 - H LEU 422 lone 2 92 - 3 - HA PHE 92 - H LEU 122 lone 2 63 - 3 - HA GLN 71 - H LEU 422 lone 2 93 - 2 - HA PHE 92 - H LEU 422 lone 2 63 - 3 - HA GLN 71 - H LEU 122 lone 2 93 - 2 - QA GLY 127 - H LEU 122 lone 1 100 - 1 - QA GLY 127 - H LEU 422 lone 1 100 - 1 - HB3 SER 111 - H LEU 422 lone 1 60 - 1 - HB3 SER 111 - H LEU 122 lone 1 60 - 1 - HA GLN 82 - H LEU 122 lone 1 96 - 1 - HA GLN 82 - H LEU 422 lone 1 96 - 1 - HA LEU 89 - H LEU 422 lone 1 60 - 1 - HA LEU 89 - H LEU 122 lone 1 60 - 1 - Peak 616 from n15no.peaks (3.49, 7.64, 120.60 ppm; 3.73 A): 2 out of 2 assignments used, quality = 0.88: HA VAL 119 + H LEU 422 OK 66 100 - 66 - 4006/4.8=9, 1882/4.0=9, 3.2/1328=9, 1879/4.0=9...(23) HA VAL 119 + H LEU 122 OK 64 100 - 65 - 4006/4.8=9, 3.2/1328=9, 1882/4.0=9, 1879/4.0=8...(21) Peak 617 from n15no.peaks (7.65, 7.97, 105.36 ppm; 3.42 A): 4 out of 10 assignments used, quality = 0.88: H LEU 122 + H GLY 121 OK 62 100 - 62 - 4.6=40, 614/3.6=8, 594/4.7=5, 4.0/1319=4...(15) H LEU 122 + H GLY 421 OK 61 100 - 61 - 592=18, 615/2.5=8, 614/3.6=7, 2.5/620=7...(25) H PHE 47 + H GLY 421 OK 11 100 - 11 - 3982/2.5=1, 679/7.1=1, 4.5/97=1, 132/4.6=1 H PHE 47 + H GLY 121 OK 11 100 - 11 - 679/6.6=1, 3982/2.5=1, 4.5/97=1, 132/4.7=1 HE21 GLN 64 - H GLY 421 lone 6 100 - 6 - 3982/2.5=1 HE21 GLN 64 - H GLY 121 lone 6 100 - 6 - HE21 GLN 101 - H GLY 421 lone 2 68 - 4 - HE21 GLN 101 - H GLY 121 lone 2 68 - 4 - HE21 GLN 59 - H GLY 121 lone 1 60 - 2 - HE21 GLN 59 - H GLY 421 lone 1 60 - 2 - Peak 618 from n15no.peaks (4.55, 7.97, 105.36 ppm; 3.99 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 120 + H GLY 121 OK 99 99 - 100 - 3.6=100 HA ASP 120 + H GLY 421 OK 69 99 - 70 - 2.9/596=15, 3.0/1493=10, 3.0/1495=10, 557/4.6=9...(19) HA CYS 49 - H GLY 421 lone 2 71 - 3 - HA CYS 49 - H GLY 121 lone 2 71 - 3 - Peak 619 from n15no.peaks (4.20, 7.97, 105.36 ppm; 3.80 A): 2 out of 16 assignments used, quality = 0.61: HA LEU 118 + H GLY 421 OK 39 99 - 40 - 5.3/621=7, 1857=5, 6.6/596=4, 6.1/1321=4...(16) HA LEU 118 + H GLY 121 OK 36 99 - 37 - 5.3/621=6, 1857=4, 6.6/596=4, 6.1/1321=4...(14) HA ARG 103 - H GLY 421 poor 9 87 - 11 - 3537=1, 3.0/3569=1, 3.0/3567=1 HA ARG 103 - H GLY 121 poor 9 87 - 10 - 3537=1, 3.0/3569=1, 3.0/3567=1 HA2 GLY 39 - H GLY 421 lone 9 97 - 9 - 5.5/1316=2, 3.7/1558=1 HA2 GLY 39 - H GLY 121 lone 8 97 - 8 - 5.5/1316=2, 3.7/1558=1 HA GLU 67 - H GLY 421 lone 6 96 - 7 - HA GLU 67 - H GLY 121 lone 6 96 - 6 - HA LEU 86 - H GLY 421 lone 3 97 - 3 - HA LEU 86 - H GLY 121 lone 3 97 - 3 - HA GLU 76 - H GLY 421 lone 3 99 - 3 - HA GLU 76 - H GLY 121 lone 2 99 - 2 - HA GLU 60 - H GLY 421 lone 2 76 - 3 - HA GLU 60 - H GLY 121 lone 2 76 - 2 - HA3 GLY 57 - H GLY 421 lone 2 99 - 2 - HA3 GLY 57 - H GLY 121 lone 2 99 - 2 - Peak 620 from n15no.peaks (3.96, 7.97, 105.36 ppm; 2.90 A): 2 out of 26 assignments used, quality = 0.88: QA GLY 121 + H GLY 121 OK 83 83 - 100 - 2.5=100 QA GLY 121 + H GLY 421 OK 31 83 - 38 - 2.5/592=9, 3983=4, 4.5/618=4, 5.5/596=3...(16) QA GLY 106 - H GLY 421 lone 5 100 - 5 - QA GLY 106 - H GLY 121 lone 5 100 - 5 - HA GLN 105 - H GLY 421 lone 4 89 - 5 - HA GLN 105 - H GLY 121 lone 4 89 - 4 - HA ALA 115 - H GLY 421 lone 4 83 - 5 - HA ALA 115 - H GLY 121 lone 4 83 - 4 - HA GLN 71 - H GLY 421 lone 3 78 - 4 - 6.0/1316=1 HA GLN 71 - H GLY 121 lone 3 78 - 4 - 6.0/1316=1 HA ARG 46 - H GLY 421 lone 3 73 - 3 - 3.6/617=1 HA ARG 46 - H GLY 121 lone 2 73 - 3 - 3.6/617=1 HA GLN 59 - H GLY 421 lone 1 100 - 1 - HA GLN 59 - H GLY 121 lone 1 100 - 1 - HA LEU 89 - H GLY 421 lone 1 81 - 1 - HA PRO 112 - H GLY 421 lone 1 76 - 2 - HA GLN 91 - H GLY 121 lone 1 95 - 1 - HA PRO 112 - H GLY 121 lone 1 76 - 1 - HA GLN 91 - H GLY 421 lone 1 95 - 1 - HA LEU 89 - H GLY 121 lone 1 81 - 1 - QD PRO 38 - H GLY 421 lone 1 60 - 2 - QD PRO 38 - H GLY 121 lone 1 60 - 1 - HA GLN 82 - H GLY 421 lone 1 100 - 1 - HA GLN 82 - H GLY 121 lone 0 100 - 0 - QA GLY 127 - H GLY 121 lone 0 97 - 0 - QA GLY 127 - H GLY 421 lone 0 97 - 0 - Peak 621 from n15no.peaks (3.49, 7.97, 105.36 ppm; 4.54 A): 2 out of 2 assignments used, quality = 0.96: HA VAL 119 + H GLY 421 OK 80 100 - 80 - 3.6/596=16, 616/4.6=14, 623/4.6=11, 3.2/1321=10...(28) HA VAL 119 + H GLY 121 OK 78 100 - 79 - 6.9=28, 3.6/596=16, 616/4.6=13, 3.2/1321=11...(23) Peak 622 from n15no.peaks (4.55, 8.39, 120.25 ppm; 3.50 A): 2 out of 4 assignments used, quality = 1.00: HA ASP 120 + H ASP 120 OK 99 99 - 100 - 2.9=100 HA ASP 120 + H ASP 420 OK 68 99 - 69 - 3.0/1494=12, 3.0/1496=11, 3.6/596=10, 557/4.0=8...(20) HA CYS 49 - H ASP 120 lone 4 71 - 5 - 3.6/628=1, 6.1/79=1 HA CYS 49 - H ASP 420 lone 4 71 - 5 - 3.6/628=1 Peak 623 from n15no.peaks (3.48, 8.39, 120.25 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: HA VAL 119 + H ASP 120 OK 100 100 - 100 - 3.6=100 HA VAL 119 + H ASP 420 OK 83 100 - 83 - 3.0/599=17, 3965=14, 3.2/807=12, 3.2/806=12...(21) Peak 624 from n15no.peaks (3.92, 8.39, 120.25 ppm; 4.05 A): 8 out of 12 assignments used, quality = 0.73: HA ALA 116 + H ASP 420 OK 22 100 - 22 - 5.4/625=7, 3883/4.3=4, 3960/4.4=3, 1759/4.3=2 HA ALA 116 + H ASP 120 OK 22 100 - 22 - 5.4/625=6, 3883/4.3=4, 3960/4.5=3, 1759/4.3=2...(6) QD PRO 38 + H ASP 420 OK 15 99 - 16 - 3960/4.4=4, 3959/4.3=3, 1759/4.3=3, 2.9/805=2 QD PRO 38 + H ASP 120 OK 15 99 - 15 - 3960/4.5=4, 3959/4.3=3, 1759/4.3=3, 2.9/805=2 HA ALA 115 + H ASP 120 OK 13 89 - 15 - 3883/4.3=3, 8.2/625=2, 3960/4.5=2, 1759/4.3=1...(6) HA ALA 115 + H ASP 420 OK 13 89 - 15 - 3883/4.3=3, 8.2/625=2, 3960/4.4=1, 1759/4.3=1...(6) HA LEU 65 + H ASP 420 OK 10 100 - 10 - 1759/4.3=2, 3959/4.3=2, 3960/4.4=2 HA LEU 65 + H ASP 120 OK 10 100 - 10 - 1759/4.3=2, 3959/4.3=2, 3960/4.5=2 HA LEU 89 - H ASP 420 lone 8 90 - 8 - 3960/4.4=1, 3959/4.3=1 HA LEU 89 - H ASP 120 lone 8 90 - 8 - 3960/4.5=1, 3959/4.3=1 HD2 PRO 98 - H ASP 420 lone 4 78 - 5 - 1759/4.3=1, 3959/4.3=1 HD2 PRO 98 - H ASP 120 lone 4 78 - 5 - 1759/4.3=1, 3959/4.3=1 Peak 625 from n15no.peaks (4.26, 8.39, 120.25 ppm; 3.57 A): 0 out of 10 assignments used, low quality = 0.37: HA ALA 117 - H ASP 420 OK 21 87 - 25 - 3905=6, 1492/4.0=4, 1485/4.0=4, 6.8/532=3...(8) HA ALA 117 - H ASP 120 OK 19 87 - 22 - 3905=5, 1492/4.1=4, 1485/4.1=3, 6.8/532=3...(7) HA GLU 53 - H ASP 420 lone 4 68 - 6 - 3905=2 HA GLU 53 - H ASP 120 lone 4 68 - 6 - 3905=2 HA THR 56 - H ASP 420 lone 2 99 - 2 - HA THR 56 - H ASP 120 lone 2 99 - 2 - HA ALA 55 - H ASP 420 lone 2 83 - 2 - HA ALA 55 - H ASP 120 lone 1 83 - 2 - HA2 GLY 110 - H ASP 420 lone 0 81 - 0 - HA2 GLY 110 - H ASP 120 lone 0 81 - 0 - Peak 626 from n15no.peaks (4.56, 7.90, 119.43 ppm; 4.69 A): 2 out of 4 assignments used, quality = 0.93: HA ASP 120 + H VAL 119 OK 76 100 - 76 - 5.9=49, 2.9/532=19, 1761/4.0=13, 5.8/1312=11...(12) HA ASP 120 + H VAL 419 OK 73 100 - 73 - 2.9/599=20, 1761/4.0=13, 622/4.6=11, 5.4/583=11...(18) HA GLU 125 - H VAL 119 lone 2 68 - 2 - HA GLU 125 - H VAL 419 lone 2 68 - 2 - Peak 627 from n15no.peaks (6.92, 7.90, 119.43 ppm; 4.66 A): 6 out of 12 assignments used, quality = 0.94: QD PHE 92 + H VAL 419 OK 50 100 - 50 - 2.2/582=13, 151/4.0=11, 2.4/1306=5, 3976/4.0=5...(15) QD PHE 92 + H VAL 119 OK 49 100 - 49 - 2.2/582=13, 151/4.0=11, 2.4/1306=5, 3976/4.0=5...(15) HZ PHE 92 + H VAL 419 OK 35 71 - 50 - 2.2/582=13, 174/4.0=10, 181/4.0=9, 3966/4.0=5...(17) HZ PHE 92 + H VAL 119 OK 34 71 - 49 - 2.2/582=13, 174/4.0=10, 181/4.0=9, 3966/4.0=5...(17) HE22 GLN 59 + H VAL 419 OK 28 100 - 29 - 3.5/1308=3, 855/4.2=3, 855/6.1=3, 868/6.9=2...(13) HE22 GLN 59 + H VAL 119 OK 28 100 - 28 - 855/4.6=3, 3.5/1308=3, 855/5.9=3, 868/6.8=2...(13) H LEU 96 - H VAL 419 OK 25 87 - 29 - 4.8/1315=10, 4.8/1314=10, 3.8/1313=3, 1189/3351=2...(6) H LEU 96 - H VAL 119 OK 25 87 - 29 - 4.8/1315=10, 4.8/1314=10, 3.8/1313=3, 1189/3351=2...(6) HE22 GLN 107 - H VAL 419 OK 14 89 - 16 - 2.3/1308=4, 1244/4.9=4, 3919/4.9=3 HE22 GLN 107 - H VAL 119 OK 14 89 - 15 - 2.3/1308=4, 3914/4.9=4, 3919/4.9=3 H PHE 50 - H VAL 419 lone 6 78 - 8 - 8.4/1307=1 H PHE 50 - H VAL 119 lone 6 78 - 8 - 8.4/1307=1 Peak 628 from n15no.peaks (6.89, 8.39, 120.25 ppm; 5.33 A): 6 out of 10 assignments used, quality = 0.81: HZ PHE 92 + H ASP 420 OK 42 100 - 43 - 174/4.3=17, 181/4.3=14, 3966/4.4=7, 174/807=4...(9) HZ PHE 92 + H ASP 120 OK 42 100 - 42 - 174/4.3=16, 181/4.3=14, 3966/4.5=6, 174/3970=3...(9) H PHE 50 + H ASP 120 OK 16 99 - 16 - 4.6/79=4, 8.5/65=3, 3966/4.5=1, 4.6/138=1 H PHE 50 + H ASP 420 OK 16 99 - 16 - 4.6/79=4, 8.5/65=3, 3966/4.4=1, 4.6/138=1 HE22 GLN 107 + H ASP 420 OK 11 95 - 11 - 3914/7.5=3, 3919/7.5=3 HE22 GLN 107 + H ASP 120 OK 11 95 - 11 - 3914/7.6=3, 3919/7.6=2, 3966/4.5=1 HE22 GLN 59 - H ASP 120 poor 10 65 - 15 - 3976/4.3=2, 3972/4.3=2, 855/8.0=2, 855/7.2=2...(7) HE22 GLN 59 - H ASP 420 poor 9 65 - 14 - 3976/4.3=2, 3972/4.3=2, 3966/4.4=1, 855/8.5=1...(7) HE22 GLN 64 - H ASP 420 lone 6 90 - 7 - 7.8/624=1 HE22 GLN 64 - H ASP 120 lone 6 90 - 7 - 7.8/624=1 Peak 629 from n15no.peaks (6.86, 7.94, 115.44 ppm; 5.26 A): 0 out of 4 assignments used, low quality = 0.00: HZ PHE 92 - H GLY 128 lone 2 65 - 2 - HZ PHE 92 - H GLY 428 lone 1 65 - 2 - HE22 GLN 64 - H GLY 128 lone 1 99 - 1 - HE22 GLN 64 - H GLY 428 lone 1 99 - 1 - Peak 630 from n15no.peaks (7.95, 8.51, 119.75 ppm; 3.35 A): 4 out of 24 assignments used, quality = 0.87: H ALA 115 + H ALA 116 OK 67 100 - 67 - 4.6=39, 1284/3.7=14, 1285/2.9=8, 2.9/966=5...(17) H ALA 115 + H ALA 416 OK 46 100 - 47 - 565=11, 1284/3.6=6, 1285/2.9=6, 2.9/982=5...(16) H ARG 70 + H LEU 68 OK 15 65 - 22 - 7.5=9, 194/4.7=5, 196/3.6=2, 3.6/967=1...(8) H ARG 70 + H LEU 368 OK 13 65 - 21 - 194/4.6=4, 196/3.6=2, 4.7/959=2, 6.5/2517=2...(11) H ALA 115 - H LEU 368 lone 6 72 - 9 - 565=2 H ALA 115 - H LEU 68 lone 6 72 - 8 - 565=2 H GLY 121 - H ALA 416 lone 6 90 - 7 - 1320/5.3=2 H GLY 121 - H ALA 116 lone 5 90 - 6 - 1320/5.2=2 H VAL 104 - H ALA 416 lone 5 90 - 5 - H VAL 104 - H ALA 116 lone 5 90 - 5 - H ARG 70 - H ALA 416 lone 4 96 - 4 - H VAL 104 - H LEU 368 lone 4 59 - 6 - H VAL 104 - H LEU 68 lone 4 59 - 6 - H ARG 70 - H ALA 116 lone 3 96 - 4 - H GLU 41 - H ALA 416 lone 3 95 - 4 - H GLU 41 - H ALA 116 lone 3 95 - 3 - H GLY 128 - H ALA 416 lone 3 97 - 3 - H GLY 128 - H ALA 116 lone 3 97 - 3 - H GLY 121 - H LEU 368 lone 3 59 - 4 - H GLY 121 - H LEU 68 lone 2 59 - 4 - H GLU 41 - H LEU 368 lone 2 64 - 3 - H GLU 41 - H LEU 68 lone 2 64 - 3 - H GLY 128 - H LEU 368 lone 1 67 - 1 - H GLY 128 - H LEU 68 lone 1 67 - 1 - Peak 631 from n15no.peaks (7.76, 8.51, 119.75 ppm; 3.31 A): 4 out of 20 assignments used, quality = 0.85: H ALA 117 + H ALA 116 OK 64 100 - 64 - 4.6=37, 1294/2.9=16, 1296/5.2=7, 1295/3.7=7...(11) H ALA 117 + H ALA 416 OK 44 100 - 45 - 533=11, 1294/2.9=8, 1295/3.6=5, 3.7/981=4...(15) H GLU 90 + H ALA 416 OK 13 87 - 15 - 404=3, 3.6/3191=1, 4.6/3189=1, 4.6/3188=1 H GLU 90 + H ALA 116 OK 13 87 - 15 - 404=2, 3.6/3191=1, 4.6/3189=1, 4.6/3188=1 H ALA 61 - H ALA 116 poor 9 73 - 13 - 1659/2.9=2, 7.2/978=2, 893/3.7=1, 7.2/977=1 H ALA 61 - H ALA 416 poor 9 73 - 13 - 1659/2.9=2, 7.2/978=2, 893/3.6=2, 7.2/977=1 H GLU 90 - H LEU 368 poor 8 56 - 15 - 404=3, 1142/6.4=2, 402/4.6=1, 409/3.0=1...(6) H GLU 90 - H LEU 68 poor 8 56 - 14 - 404=2, 1142/5.8=2, 402/4.6=1, 3.6/3191=1 H ALA 117 - H LEU 368 lone 6 71 - 9 - 533=2 H ALA 117 - H LEU 68 lone 6 71 - 9 - 533=2 H GLY 94 - H ALA 416 lone 5 97 - 5 - H GLY 94 - H ALA 116 lone 5 97 - 5 - H ALA 61 - H LEU 368 lone 2 46 - 5 - H ALA 61 - H LEU 68 lone 2 46 - 5 - H VAL 77 - H ALA 416 lone 2 90 - 2 - H GLY 94 - H LEU 368 lone 2 67 - 3 - H VAL 77 - H ALA 116 lone 2 90 - 2 - H GLY 94 - H LEU 68 lone 2 67 - 3 - H VAL 77 - H LEU 368 lone 2 59 - 3 - H VAL 77 - H LEU 68 lone 2 59 - 3 - Peak 634 from n15no.peaks (8.93, 8.51, 119.75 ppm; 4.95 A): 4 out of 8 assignments used, quality = 0.95: H GLU 113 + H ALA 416 OK 66 100 - 66 - 1663/2.9=11, 544=11, 564/4.6=8, 1270/3.6=8...(24) H GLU 113 + H ALA 116 OK 63 100 - 63 - 1663/2.9=10, 544=10, 543/4.6=8, 1270/3.7=8...(20) H GLY 110 + H ALA 416 OK 37 99 - 37 - 540/4.6=8, 1692/3.6=6, 1663/2.9=6, 539/8.0=4...(12) H GLY 110 + H ALA 116 OK 37 99 - 37 - 540/4.6=8, 1692/3.7=6, 1663/2.9=5, 539/7.8=4...(12) H GLU 113 - H LEU 368 OK 12 71 - 17 - 544=3, 3.6/3805=2, 2.9/3824=2, 5.0/3811=1 H GLU 113 - H LEU 68 OK 12 71 - 16 - 544=3, 3.6/3805=2, 2.9/3824=2, 5.0/3811=1 H GLY 110 - H LEU 368 lone 4 70 - 5 - H GLY 110 - H LEU 68 lone 4 70 - 5 - Peak 635 from n15no.peaks (7.26, 6.70, 110.68 ppm; 2.40 A): 1 out of 4 assignments used, quality = 1.00: HE21 GLN 105 + HE22 GLN 105 OK 100 100 - 100 - 1.7=100 HE21 GLN 105 - HE22 GLN 405 OK 17 100 - 17 - 636=7, 1221/2.3=2, ~636=2, 2.3/1228=2...(7) QD PHE 47 - HE22 GLN 405 lone 1 90 - 1 - QD PHE 47 - HE22 GLN 105 lone 1 90 - 1 - Peak 636 from n15no.peaks (6.70, 7.26, 110.68 ppm; 2.40 A): 1 out of 8 assignments used, quality = 1.00: HE22 GLN 105 + HE21 GLN 105 OK 100 100 - 100 - 1.7=100 HE22 GLN 105 - HE21 GLN 405 OK 17 100 - 17 - 635=7, 2.3/1221=2, ~635=2, 1228/2.3=2...(7) HE22 GLN 101 - HE21 GLN 405 lone 5 93 - 6 - 3.4/1221=1 HE22 GLN 101 - HE21 GLN 105 lone 5 93 - 6 - 3.4/1221=1 HE22 GLN 71 - HE21 GLN 405 lone 0 71 - 0 - HE22 GLN 71 - HE21 GLN 105 lone 0 71 - 0 - HE21 GLN 91 - HE21 GLN 105 lone 0 65 - 0 - HE21 GLN 91 - HE21 GLN 405 lone 0 65 - 0 - Peak 637 from n15no.peaks (8.58, 7.97, 117.89 ppm; 3.13 A): 6 out of 16 assignments used, quality = 0.87: H GLN 105 + H VAL 104 OK 55 100 - 55 - 4.7=30, 1219/2.9=8, 3.2/3604=5, 3577/4.0=4...(14) H GLN 105 + H VAL 404 OK 48 100 - 48 - 494=14, 3581/3.2=5, 3.6/3582=5, 515/3.0=4...(16) H GLY 39 + H GLU 41 OK 17 85 - 20 - 7.4=8, 641/5.6=4, 1561/5.6=2, 646/5.9=1...(6) H GLY 39 + H GLU 341 OK 16 85 - 19 - 641/5.6=4, 4.8/1558=3, 1533/6.6=2, 1514/6.6=2...(9) H CYS 69 + H VAL 404 OK 12 97 - 12 - 198=2, 3575/3.0=1, 3581/3.2=1 H CYS 69 + H VAL 104 OK 11 97 - 11 - 198=2, 3581/2.9=1, 3575/3.0=1 H GLU 60 - H VAL 404 lone 8 100 - 7 - 3581/3.2=1, 3575/3.0=1 H GLU 60 - H VAL 104 lone 7 100 - 7 - 3581/2.9=1, 3575/3.0=1 H GLN 105 - H GLU 341 lone 6 85 - 6 - 494=2 H GLN 105 - H GLU 41 lone 5 85 - 6 - 494=2 H GLY 39 - H VAL 404 lone 5 100 - 5 - H GLY 39 - H VAL 104 lone 5 100 - 5 - H CYS 69 - H GLU 341 lone 3 80 - 3 - H CYS 69 - H GLU 41 lone 3 80 - 3 - H GLU 60 - H GLU 341 lone 2 85 - 2 - H GLU 60 - H GLU 41 lone 2 85 - 2 - Peak 638 from n15no.peaks (4.22, 8.58, 109.53 ppm; 3.26 A): 2 out of 14 assignments used, quality = 0.98: HA2 GLY 39 + H GLY 39 OK 97 97 - 100 - 2.9=100 HA2 GLY 39 + H GLY 339 OK 55 97 - 58 - 955/3.0=8, 1.8/639=8, 3.7/641=7, 1533=7...(24) HA GLU 60 - H GLY 339 OK 11 100 - 10 - 2246=1, 3.0/2251=1 HA GLU 60 - H GLY 39 OK 10 100 - 10 - 2246=1, 3.0/2251=1 HA GLU 67 - H GLY 339 lone 7 97 - 7 - 3.6/959=1 HA GLU 67 - H GLY 39 lone 7 97 - 7 - HA3 GLY 57 - H GLY 339 lone 4 93 - 4 - HA3 GLY 57 - H GLY 39 lone 4 93 - 4 - HA GLU 53 - H GLY 339 lone 3 97 - 3 - HA GLU 53 - H GLY 39 lone 3 97 - 3 - HA ALA 117 - H GLY 339 lone 1 85 - 2 - HA ALA 117 - H GLY 39 lone 1 85 - 2 - HA GLU 76 - H GLY 339 lone 0 60 - 1 - HA GLU 76 - H GLY 39 lone 0 60 - 1 - Peak 639 from n15no.peaks (4.07, 8.58, 109.53 ppm; 3.32 A): 2 out of 16 assignments used, quality = 1.00: HA3 GLY 39 + H GLY 39 OK 99 99 - 100 - 2.9=100 HA3 GLY 39 + H GLY 339 OK 59 99 - 60 - 1.8/638=10, 955/3.0=8, 3.7/641=8, 1514=8...(25) HA ALA 42 - H GLY 39 OK 14 97 - 15 - 2.1/646=4, ~1504=3, ~1510=3, 954/2.9=2 HA LEU 68 - H GLY 339 OK 14 100 - 14 - 2518=2, 3.0/2522=1, 3.0/959=1, 3.0/2526=1 HA ALA 42 - H GLY 339 OK 14 97 - 14 - 2.1/646=4, ~1504=3, ~1510=2, 954/3.0=1 HA LEU 96 - H GLY 339 OK 13 100 - 13 - 4.8/114=5, 3.8/3359=1 HA LEU 96 - H GLY 39 OK 13 100 - 13 - 4.8/114=5, 3.8/3359=1 HA LEU 68 - H GLY 39 OK 13 100 - 13 - 2518=2, 3.0/2522=1, 3.0/959=1, 3.0/2526=1 HD2 PRO 58 - H GLY 339 lone 5 78 - 6 - HD2 PRO 58 - H GLY 39 lone 5 78 - 6 - HA ALA 43 - H GLY 39 lone 4 78 - 5 - 4.9/646=2 HA ALA 43 - H GLY 339 lone 4 78 - 5 - 4.9/646=2 HA GLU 85 - H GLY 339 lone 2 100 - 2 - HA GLU 85 - H GLY 39 lone 2 100 - 2 - HA GLU 114 - H GLY 339 lone 1 87 - 2 - HA GLU 114 - H GLY 39 lone 1 87 - 1 - Peak 640 from n15no.peaks (3.91, 8.58, 109.53 ppm; 3.60 A): 4 out of 12 assignments used, quality = 0.83: QD PRO 38 + H GLY 39 OK 45 81 - 56 - 5.0=37, 4.4/643=6, 2.0/645=6, 4.4/642=4...(13) QD PRO 38 + H GLY 339 OK 44 81 - 55 - 3.4/113=8, 1520/3.6=7, 1534=7, 4.4/643=6...(22) HD2 PRO 98 + H GLY 339 OK 27 98 - 27 - 2.5/114=12, ~1499=4, ~1500=4, 1.8/1561=2...(8) HD2 PRO 98 + H GLY 39 OK 26 98 - 27 - 2.5/114=12, ~1499=4, ~1500=4, 1.8/1561=2...(8) HA ALA 116 - H GLY 339 lone 3 87 - 3 - HA ALA 116 - H GLY 39 lone 3 87 - 3 - HA LEU 89 - H GLY 339 lone 3 60 - 4 - HA LEU 65 - H GLY 339 lone 3 97 - 3 - HA LEU 89 - H GLY 39 lone 2 60 - 4 - HA LEU 65 - H GLY 39 lone 2 97 - 2 - HA ALA 115 - H GLY 339 lone 1 57 - 2 - HA ALA 115 - H GLY 39 lone 1 57 - 2 - Peak 641 from n15no.peaks (3.70, 8.58, 109.53 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.95: HD3 PRO 40 + H GLY 39 OK 82 100 - 83 - 4.8=52, 1501/2.9=17, 1506/2.9=17, ~1505=12...(21) HD3 PRO 40 + H GLY 339 OK 73 100 - 73 - 1501/3.0=13, 1506/3.0=13, 1559=10, ~1505=8...(27) HA VAL 88 - H GLY 339 lone 5 93 - 6 - 1506/3.0=1, 1501/3.0=1 HA VAL 88 - H GLY 39 lone 5 93 - 5 - Peak 642 from n15no.peaks (2.77, 8.58, 109.53 ppm; 4.93 A): 5 out of 10 assignments used, quality = 0.84: HB2 ASP 37 + H GLY 339 OK 53 87 - 61 - 1.8/643=19, 4.4/1534=11, 1497/5.0=10, 6.2/113=7...(16) HB2 ASP 37 + H GLY 39 OK 50 87 - 58 - 7.7=26, 1.8/643=18, 4.4/1534=12, 1498/3.9=7...(8) HD3 ARG 78 + H GLY 339 OK 13 100 - 13 - 2812/4.8=3, 2838=1, 1552/4.8=1 HD3 ARG 78 + H GLY 39 OK 12 100 - 12 - 2812/4.8=3, 2838=1, 1552/4.8=1 HB3 TRP 72 + H GLY 339 OK 10 97 - 10 - 1550/4.8=3, 1552/4.8=2 HB3 TRP 72 - H GLY 39 lone 10 97 - 10 - 1550/4.8=3, 1552/4.8=2 QB TYR 52 - H GLY 339 lone 9 97 - 10 - 5.3/114=3, 1550/4.8=2, 1552/4.8=1 QB TYR 52 - H GLY 39 lone 9 97 - 9 - 5.3/114=3, 1550/4.8=2, 1552/4.8=1 HB2 ASP 120 - H GLY 339 lone 5 57 - 9 - 1529/5.0=1, ~1485=1, 1489/4.1=1 HB2 ASP 120 - H GLY 39 lone 5 57 - 8 - 1529/5.0=1, ~1485=1 Peak 643 from n15no.peaks (2.64, 8.58, 109.53 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.80: HB3 ASP 37 + H GLY 339 OK 57 100 - 57 - 1.8/642=12, 1476/5.0=11, 4.4/1534=11, 1477/6.5=8...(13) HB3 ASP 37 + H GLY 39 OK 53 100 - 53 - 7.7=29, 1476/5.0=13, 1.8/642=12, 1483/3.9=7...(6) HB3 PHE 50 - H GLY 339 lone 3 63 - 5 - 6.0/114=2 HB3 PHE 50 - H GLY 39 lone 3 63 - 5 - 6.0/114=2 Peak 644 from n15no.peaks (2.27, 8.58, 109.53 ppm; 4.29 A): 4 out of 28 assignments used, quality = 1.00: HB2 PRO 38 + H GLY 39 OK 99 99 - 100 - 3.9=100 HG2 PRO 40 + H GLY 39 OK 80 99 - 81 - 6.8=25, 2.3/641=20, ~1505=12, ~1501=11...(20) HG2 PRO 40 + H GLY 339 OK 75 99 - 77 - 2.3/641=17, ~1505=9, ~1501=9, ~1506=8...(27) HB2 PRO 38 + H GLY 339 OK 69 99 - 70 - 2.3/113=14, 5/3.6=13, 2.9/1534=11, 7/4.8=8...(23) HG2 PRO 97 - H GLY 339 OK 32 98 - 32 - 3.8/114=12, 5.4/640=3, 3408/3.0=3, 2.3/645=3...(9) HG2 PRO 97 - H GLY 39 OK 31 98 - 32 - 3.8/114=11, 5.4/640=3, 3408/2.9=3, 2.3/645=3...(9) HB VAL 119 - H GLY 339 OK 28 100 - 28 - 3962/3.6=15, 3960/5.0=4, 3962/113=2, 1073/4.1=2...(7) HB VAL 119 - H GLY 39 OK 26 100 - 26 - 3962/3.5=14, 3960/5.0=4, 1073/3.9=2, 1525/4.8=1...(6) HG2 PRO 58 - H GLY 339 OK 13 93 - 14 - 1542/4.8=1 HG2 PRO 58 - H GLY 39 OK 12 93 - 13 - 1542/4.8=1 HG3 GLU 67 - H GLY 339 poor 8 81 - 10 - 4.0/638=1, 5.2/959=1 HG3 GLU 67 - H GLY 39 lone 8 81 - 10 - 4.0/638=1, 5.2/959=1 HB2 LEU 89 - H GLY 339 lone 7 98 - 7 - 1888/3.0=1 HB2 LEU 89 - H GLY 39 lone 7 98 - 7 - 1888/2.9=1 QG GLU 54 - H GLY 339 lone 6 97 - 7 - 5.7/646=1 QG GLU 54 - H GLY 39 lone 6 97 - 6 - 5.7/646=1 HG3 GLU 114 - H GLY 339 lone 5 100 - 5 - HB2 GLN 64 - H GLY 339 lone 5 99 - 5 - HB2 GLN 64 - H GLY 39 lone 5 99 - 5 - HG3 GLU 114 - H GLY 39 lone 5 100 - 5 - HG3 GLU 85 - H GLY 339 lone 4 90 - 4 - HG3 GLU 85 - H GLY 39 lone 3 90 - 4 - QB GLN 107 - H GLY 339 lone 3 73 - 4 - QB GLN 107 - H GLY 39 lone 3 73 - 4 - HG3 GLU 76 - H GLY 339 lone 2 98 - 2 - HG3 GLU 76 - H GLY 39 lone 2 98 - 2 - QG GLU 125 - H GLY 339 lone 2 60 - 3 - QG GLU 125 - H GLY 39 lone 1 60 - 2 - Peak 645 from n15no.peaks (2.05, 8.58, 109.53 ppm; 3.82 A): 3 out of 22 assignments used, quality = 0.95: QG PRO 38 + H GLY 39 OK 72 99 - 73 - 4.8=52, 3/3.5=12, 2.0/1534=11, 6.0/643=5...(14) QG PRO 38 + H GLY 339 OK 60 99 - 61 - 2.0/640=10, 3/3.6=10, 3.5/113=9, 7/4.1=8...(19) HB3 PRO 38 + H GLY 39 OK 59 63 - 94 - 3.9=90, 2.9/1534=10, 2.2/2529=5, 7.1/641=4...(12) HB3 PRO 38 - H GLY 339 OK 33 63 - 52 - 2.3/113=11, 2.9/640=9, 1074/3.6=6, 5.2/1533=5...(20) HB3 PRO 97 - H GLY 339 OK 31 89 - 35 - 2.3/114=13, ~1499=5, ~1500=5, 3.8/640=4...(7) HB3 PRO 97 - H GLY 39 OK 30 89 - 34 - 2.3/114=13, ~1499=5, ~1500=5, 3.8/640=4...(7) HB2 GLU 41 - H GLY 39 OK 20 100 - 20 - 8.9=8, 5.6/646=3, 8.1/641=3, 4.0/637=2...(6) HG LEU 68 - H GLY 339 OK 18 96 - 19 - 2.1/2515=2, 2529=2, 3.0/2522=2, 3.0/2526=2...(7) HB2 GLU 41 - H GLY 339 OK 18 100 - 18 - 5.6/646=3, 8.1/641=2, 4.0/637=2, 8.5/1533=2...(8) HG LEU 68 - H GLY 39 OK 17 96 - 18 - 2.1/2515=2, 2529=2, 3.0/2522=2, 3.0/2526=2...(7) QB GLU 99 - H GLY 339 lone 8 99 - 8 - 7.5/114=3, 7.1/640=1 QB GLU 99 - H GLY 39 lone 8 99 - 8 - 7.5/114=3, 7.1/640=1 HB3 PRO 58 - H GLY 339 lone 6 76 - 8 - HB3 PRO 58 - H GLY 39 lone 6 76 - 8 - HG3 GLN 101 - H GLY 339 lone 5 100 - 5 - 5.9/646=1 HB2 GLN 101 - H GLY 339 lone 5 100 - 5 - 5.8/646=1 HG3 GLN 101 - H GLY 39 lone 5 100 - 5 - 5.9/646=1 HB2 GLN 101 - H GLY 39 lone 5 100 - 5 - 5.8/646=1 QG PRO 126 - H GLY 339 lone 3 90 - 3 - QG PRO 126 - H GLY 39 lone 3 90 - 3 - HB2 GLU 125 - H GLY 339 lone 2 99 - 2 - HB2 GLU 125 - H GLY 39 lone 2 99 - 2 - Peak 646 from n15no.peaks (1.45, 8.58, 109.53 ppm; 4.68 A): 8 out of 10 assignments used, quality = 0.85: QB ALA 42 + H GLY 39 OK 38 99 - 38 - 1504/2.9=9, 1510/2.9=9, 1517/3.9=6, 1526/4.8=4...(14) QB ALA 42 + H GLY 339 OK 36 99 - 37 - 1504/3.0=9, 1510/3.0=8, 1517/4.1=5, 1526/4.8=4...(13) QB ALA 102 + H GLY 339 OK 18 100 - 18 - 1504/3.0=3, 1510/3.0=3, 1517/4.1=3, 2.1/1594=3 QB ALA 102 + H GLY 39 OK 18 100 - 18 - 1504/2.9=3, 1510/2.9=3, 1517/3.9=3, 2.1/1594=3 HB3 LEU 118 + H GLY 339 OK 13 89 - 15 - 1517/4.1=3, 1510/3.0=2, 1504/3.0=2, 1526/4.8=2 HB3 LEU 118 + H GLY 39 OK 13 89 - 15 - 1517/3.9=3, 1510/2.9=2, 1504/2.9=2, 1526/4.8=2 QB ALA 55 + H GLY 339 OK 13 90 - 14 - 1510/3.0=2, 1504/3.0=2, 1517/4.1=2, 1526/4.8=1 QB ALA 55 + H GLY 39 OK 12 90 - 14 - 1510/2.9=2, 1504/2.9=2, 1517/3.9=2, 1526/4.8=1 ?HB3 LEU 73 - H GLY 339 lone 3 70 - 4 - ?HB3 LEU 73 - H GLY 39 lone 3 70 - 4 - Peak 647 from n15no.peaks (7.18, 8.43, 123.79 ppm; 4.73 A): 6 out of 12 assignments used, quality = 0.89: HD1 TRP 72 + H ARG 344 OK 52 100 - 52 - 54=18, 223/3.6=13, 226/4.1=7, 1842/3.0=6...(11) HD1 TRP 72 + H ARG 44 OK 51 100 - 51 - 54=17, 223/3.5=13, 226/4.0=7, 1842/2.9=6...(11) H LEU 86 + H ARG 44 OK 19 95 - 19 - 1651/3.5=3, 1842/2.9=3, 1100/4.0=2, 360/4.7=1...(6) H LEU 86 + H ARG 344 OK 18 95 - 19 - 1651/3.6=3, 1842/3.0=3, 1100/4.1=3, 360/4.6=1...(6) HZ PHE 47 + H ARG 344 OK 18 100 - 18 - 1842/3.0=4, 291/4.9=4, ~1843=3, 1651/3.6=3...(6) HZ PHE 47 + H ARG 44 OK 18 100 - 18 - 1842/2.9=4, 291/4.8=4, ~1843=3, 1651/3.5=3...(6) HD1 TRP 72 - H GLU 54 lone 7 82 - 8 - 54=3, 54/4.5=1 HD1 TRP 72 - H GLU 354 lone 7 82 - 8 - 54=3, 54/4.6=1 H LEU 86 - H GLU 54 lone 2 73 - 3 - H LEU 86 - H GLU 354 lone 2 73 - 3 - HZ PHE 47 - H GLU 354 lone 2 82 - 2 - HZ PHE 47 - H GLU 54 lone 1 82 - 2 - Peak 648 from n15no.peaks (7.19, 8.63, 113.45 ppm; 4.98 A): 6 out of 6 assignments used, quality = 0.84: HD1 TRP 72 + HE ARG 44 OK 39 97 - 40 - ~1836=10, 54/6.9=6, 226/4.7=6, 1832/2.9=6...(8) HD1 TRP 72 + HE ARG 344 OK 39 97 - 40 - ~1836=10, 54/6.7=7, 1832/2.9=6, 226/5.0=6...(8) HZ PHE 47 + HE ARG 344 OK 24 99 - 24 - 291/4.0=5, ~312=4, 1832/2.9=4, ~1838=3...(7) HZ PHE 47 + HE ARG 44 OK 23 99 - 24 - 291/4.0=5, ~312=4, 1832/2.9=4, ~1833=3...(8) H LEU 86 + HE ARG 44 OK 16 100 - 16 - 1832/2.9=4, 1100/4.7=3, 1842/6.5=2, 647/6.9=1...(7) H LEU 86 + HE ARG 344 OK 15 100 - 15 - 1832/2.9=4, 1100/5.0=2, 1842/6.4=2, 647/6.7=1...(6) Peak 649 from n15no.peaks (4.75, 8.63, 113.45 ppm; 4.79 A): 0 out of 4 assignments used, low quality = 0.00: HA HIS 51 - HE ARG 44 lone 5 81 - 6 - 6.0/652=2, ~785=2 HA HIS 51 - HE ARG 344 lone 4 81 - 5 - 6.0/652=2, ~785=2 HA PRO 97 - HE ARG 44 lone 2 83 - 2 - HA PRO 97 - HE ARG 344 lone 2 83 - 2 - Peak 650 from n15no.peaks (4.46, 8.63, 113.45 ppm; 5.17 A): 0 out of 10 assignments used, low quality = 0.11: HA GLU 41 - HE ARG 44 OK 11 100 - 11 - 128/6.9=4, 130/7.0=4 HA GLU 41 - HE ARG 344 lone 9 100 - 9 - 128/6.7=4, 130/7.8=3 HA PRO 109 - HE ARG 44 lone 7 100 - 7 - 4.8/3665=1, ~1819=1, 130/7.0=1 HA PRO 109 - HE ARG 344 lone 7 100 - 7 - 4.8/3665=1, ~1819=1 HA SER 79 - HE ARG 44 lone 2 89 - 2 - HA SER 79 - HE ARG 344 lone 2 89 - 2 - HB2 SER 79 - HE ARG 44 lone 2 89 - 2 - HB2 SER 79 - HE ARG 344 lone 2 89 - 2 - HA PRO 126 - HE ARG 44 lone 1 71 - 1 - HA PRO 126 - HE ARG 344 lone 1 71 - 1 - Peak 651 from n15no.peaks (3.18, 8.63, 113.45 ppm; 4.67 A): 2 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + HE ARG 44 OK 100 100 - 100 - 2.9=100 HD2 ARG 44 + HE ARG 344 OK 83 100 - 83 - 1.8/1835=14, 3.0/655=13, 1817/4.0=12, 1803/2.9=12...(22) HD3 ARG 70 - HE ARG 344 OK 29 85 - 34 - 1.8/2600=7, 2598=7, 3.0/654=4, ~1819=4...(12) HD3 ARG 70 - HE ARG 44 OK 28 85 - 33 - 1.8/2600=7, 2598=7, 3.0/654=4, ~1819=4...(11) HD3 PRO 75 - HE ARG 344 OK 16 100 - 16 - 7.5/656=6, ~1819=2, 1803/2.9=2, 1828/4.0=1 HD3 PRO 75 - HE ARG 44 OK 15 100 - 15 - 7.5/656=5, ~1819=2, 1803/2.9=1, 1828/4.0=1 QD ARG 74 - HE ARG 344 OK 13 96 - 13 - 7.8/656=5, 1803/2.9=2, 1828/4.0=2, 1808/5.0=1 QD ARG 74 - HE ARG 44 OK 12 96 - 12 - 7.8/656=5, 1803/2.9=2, 1828/4.0=1, 1808/4.7=1 Peak 652 from n15no.peaks (2.63, 8.63, 113.45 ppm; 4.42 A): 2 out of 8 assignments used, quality = 0.96: HD3 ARG 44 + HE ARG 44 OK 87 87 - 100 - 2.9=100 HD3 ARG 44 + HE ARG 344 OK 69 87 - 79 - 1835=12, 3.0/655=11, 1.8/651=10, 1802/4.0=10...(23) HB3 PHE 50 - HE ARG 344 OK 25 96 - 27 - 2011/4.0=5, 6.0/649=5, 1804/2.9=3, ~81=3...(10) HB3 PHE 50 - HE ARG 44 OK 25 96 - 27 - 6.0/649=6, 2011/4.0=5, 1804/2.9=3, ~81=3...(10) HB2 CYS 69 - HE ARG 344 poor 8 71 - 12 - 8.9/2598=2, 8.9/2600=1, 1804/2.9=1, 7.3/654=1 HB2 CYS 69 - HE ARG 44 poor 8 71 - 11 - 8.9/2598=2, 8.9/2600=1, 1804/2.9=1, 7.3/654=1 HB3 ASP 37 - HE ARG 344 lone 1 94 - 1 - HB3 ASP 37 - HE ARG 44 lone 1 94 - 1 - Peak 653 from n15no.peaks (2.24, 8.63, 113.45 ppm; 5.44 A): 4 out of 24 assignments used, quality = 0.47: HB2 MET 83 + HE ARG 344 OK 17 83 - 20 - 1820/2.9=8, ~2959=2, 2969/5.0=2, ~311=2...(8) HB2 MET 83 + HE ARG 44 OK 17 83 - 20 - 1820/2.9=8, ~2959=2, 2969/4.7=2, ~311=2...(8) HG3 GLU 67 + HE ARG 344 OK 12 93 - 13 - 1.8/2478=4, 1820/2.9=3, 2.5/2348=1 HG3 GLU 67 + HE ARG 44 OK 12 93 - 13 - 1.8/2478=4, 1820/2.9=3, 2.5/2348=1 HG3 GLU 85 - HE ARG 44 lone 7 85 - 8 - 5.1/648=3, 1820/2.9=2, 7.7/3027=1 HG3 GLU 85 - HE ARG 344 lone 7 85 - 8 - 5.1/648=3, 1820/2.9=2, 7.7/3027=1 HG3 GLU 113 - HE ARG 344 lone 6 90 - 6 - 1820/2.9=2, 3834/5.0=1 HG3 GLU 113 - HE ARG 44 lone 5 90 - 6 - 1820/2.9=1, 3834/4.7=1 HG2 PRO 40 - HE ARG 44 lone 5 65 - 8 - 6.0/650=5, 2177/6.9=1 HG2 PRO 40 - HE ARG 344 lone 5 65 - 7 - 6.0/650=4 HG3 GLU 81 - HE ARG 344 lone 3 83 - 3 - 1820/2.9=1 HG3 GLU 81 - HE ARG 44 lone 2 83 - 3 - 1820/2.9=1 HB2 LEU 89 - HE ARG 344 lone 2 68 - 3 - HB2 LEU 89 - HE ARG 44 lone 2 68 - 3 - QG GLU 54 - HE ARG 44 lone 2 73 - 3 - 1820/2.9=1 QG GLU 54 - HE ARG 344 lone 2 73 - 3 - 1820/2.9=1 HG2 PRO 58 - HE ARG 344 lone 2 81 - 2 - HG2 PRO 58 - HE ARG 44 lone 2 81 - 2 - HB2 PRO 38 - HE ARG 344 lone 1 65 - 2 - HB2 PRO 38 - HE ARG 44 lone 1 65 - 2 - HG3 GLU 114 - HE ARG 44 lone 1 57 - 2 - HG3 GLU 114 - HE ARG 344 lone 1 57 - 2 - HB VAL 119 - HE ARG 344 lone 1 57 - 2 - HB VAL 119 - HE ARG 44 lone 1 57 - 2 - Peak 654 from n15no.peaks (1.55, 8.63, 113.45 ppm; 5.13 A): 4 out of 16 assignments used, quality = 0.79: QB ALA 63 + HE ARG 344 OK 40 100 - 40 - 1698=4, 3.6/181=4, 4.9/2346=4, 5.8/2315=3...(18) QB ALA 63 + HE ARG 44 OK 38 100 - 38 - 1698=4, 3.6/181=4, 5.8/2315=3, 4.9/2346=3...(18) HG3 ARG 70 + HE ARG 344 OK 25 71 - 35 - 3.0/2598=8, 3.0/2600=7, ~1819=6, ~1818=4...(9) HG3 ARG 70 + HE ARG 44 OK 24 71 - 34 - 3.0/2598=8, 3.0/2600=7, ~1819=5, ~1818=4...(9) QG ARG 108 - HE ARG 44 lone 7 71 - 9 - 6.3/650=3, 3.4/3665=2 QG ARG 108 - HE ARG 344 lone 6 71 - 9 - 6.3/650=3, 3.4/3665=2 HB3 ARG 78 - HE ARG 344 lone 6 71 - 8 - 2823/2.9=2, ~2780=2 HB2 LEU 96 - HE ARG 44 lone 6 98 - 6 - 6.0/649=3 HB3 ARG 78 - HE ARG 44 lone 6 71 - 8 - 2823/2.9=2, ~2780=2, 6.0/650=1 HB2 LEU 96 - HE ARG 344 lone 5 98 - 5 - 6.0/649=3 HB3 LEU 122 - HE ARG 344 lone 1 90 - 2 - HB3 LEU 122 - HE ARG 44 lone 1 90 - 2 - HG12 ILE 100 - HE ARG 344 lone 1 73 - 2 - HG12 ILE 100 - HE ARG 44 lone 1 73 - 2 - ?HB3 LEU 73 - HE ARG 344 lone 1 55 - 1 - ?HB3 LEU 73 - HE ARG 44 lone 1 55 - 1 - Peak 655 from n15no.peaks (-0.74, 8.63, 113.45 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.99: HG3 ARG 44 + HE ARG 44 OK 96 96 - 100 - 4.0=100 HG3 ARG 44 + HE ARG 344 OK 86 96 - 90 - 1802/2.9=19, 1817/2.9=18, 1829/4.0=16, 3.0/1835=14...(23) Peak 656 from n15no.peaks (0.33, 8.63, 113.45 ppm; 5.16 A): 0 out of 2 assignments used, low quality = 0.00: ?HB3 LEU 73 - HE ARG 344 lone 3 46 - 6 - 717/6.7=3, 1821/4.0=1 ?HB3 LEU 73 - HE ARG 44 lone 3 46 - 6 - 717/6.9=3, 1821/4.0=1 Peak 657 from n15no.peaks (0.62, 8.63, 113.45 ppm; 5.17 A): 3 out of 6 assignments used, quality = 0.97: HG2 ARG 44 + HE ARG 44 OK 83 83 - 100 - 4.0=100 HG2 ARG 44 + HE ARG 344 OK 70 83 - 85 - 1.8/655=18, 3.0/1835=14, ~1802=13, 1829/4.0=13...(21) QD2 LEU 65 + HE ARG 344 OK 39 68 - 57 - 2.1/2393=8, 2.1/2400=7, 3.1/2384=6, 3.1/2382=6...(19) QD2 LEU 65 - HE ARG 44 OK 38 68 - 55 - 2.1/2393=7, 2.1/2400=7, 3.1/2384=6, 3.1/2382=6...(19) ?HB3 LEU 73 - HE ARG 344 lone 3 86 - 3 - ?HB3 LEU 73 - HE ARG 44 lone 3 86 - 3 - Peak 658 from n15no.peaks (4.42, 7.54, 118.02 ppm; 4.94 A): 2 out of 12 assignments used, quality = 0.96: HA PHE 47 + H ARG 46 OK 84 100 - 84 - 6.3=49, 3.0/397=22, 4.8/664=13, 5.8/1961=10...(23) HA PHE 47 + H ARG 346 OK 74 100 - 74 - 3.0/397=18, 4.8/1960=12, 5.4/1959=10, 3.0/662=10...(27) HA VAL 77 - H ARG 346 lone 7 100 - 7 - 133/4.6=1, 61/6.8=1 HA VAL 77 - H ARG 46 lone 6 100 - 6 - 133/4.6=1 HA SER 79 - H ARG 346 lone 6 81 - 7 - HA SER 79 - H ARG 46 lone 6 81 - 7 - HB2 SER 79 - H ARG 346 lone 5 81 - 6 - HB2 SER 79 - H ARG 46 lone 5 81 - 6 - HA2 GLY 57 - H ARG 346 lone 3 100 - 3 - HA2 GLY 57 - H ARG 46 lone 3 100 - 3 - HA PRO 126 - H ARG 346 lone 2 95 - 2 - HA PRO 126 - H ARG 46 lone 2 95 - 2 - Peak 659 from n15no.peaks (4.00, 7.54, 118.02 ppm; 3.20 A): 4 out of 20 assignments used, quality = 0.92: HA ARG 46 + H ARG 46 OK 81 81 - 100 - 3.0=100 HA ARG 46 + H ARG 346 OK 48 81 - 60 - 2.5/1960=9, 1959=9, 3.6/397=8, 3.3/1961=6...(27) HA PHE 92 + H ARG 346 OK 11 98 - 11 - 3.0/662=2, 3.6/126=1 HA PHE 92 + H ARG 46 OK 10 98 - 10 - 3.0/662=2 HD2 PRO 75 - H ARG 346 lone 5 100 - 5 - 6.2/2668=1 HD2 PRO 75 - H ARG 46 lone 5 100 - 5 - 6.2/2668=1 HA PRO 112 - H ARG 346 lone 3 78 - 4 - HB3 SER 79 - H ARG 346 lone 3 100 - 3 - HA PRO 112 - H ARG 46 lone 3 78 - 3 - HB3 SER 79 - H ARG 46 lone 3 100 - 3 - QA GLY 121 - H ARG 346 lone 2 71 - 3 - QA GLY 121 - H ARG 46 lone 2 71 - 3 - HA ILE 100 - H ARG 346 lone 1 98 - 1 - HA ILE 100 - H ARG 46 lone 1 98 - 1 - HA GLN 71 - H ARG 346 lone 1 76 - 2 - HA GLN 71 - H ARG 46 lone 1 76 - 2 - HB3 SER 111 - H ARG 346 lone 1 99 - 1 - HB3 SER 111 - H ARG 46 lone 1 99 - 1 - HA GLN 105 - H ARG 346 lone 1 63 - 1 - HA GLN 105 - H ARG 46 lone 1 63 - 1 - Peak 660 from n15no.peaks (3.77, 7.54, 118.02 ppm; 3.99 A): 2 out of 14 assignments used, quality = 1.00: HA LEU 45 + H ARG 46 OK 100 100 - 100 - 3.6=100 HA LEU 45 + H ARG 346 OK 73 100 - 73 - 2.9/125=14, 3.0/667=11, 3.0/665=7, 5.2/1960=7...(29) HA LEU 93 - H ARG 346 OK 21 92 - 23 - 3.9/668=3, 2.9/664=2, 3.9/669=2, 3274/5.5=2...(11) HA LEU 93 - H ARG 46 OK 21 92 - 23 - 3.9/668=3, 2.9/664=2, 3274/5.0=2, 3.9/669=2...(11) HA LEU 62 - H ARG 46 OK 20 93 - 22 - 3.0/126=3, 3.0/1872=2, 4.3/667=2, 1956=2...(10) HA LEU 62 - H ARG 346 OK 20 93 - 22 - 3.0/126=3, 3.0/1872=2, 4.3/667=2, 1956=2...(10) HA3 GLY 94 - H ARG 346 OK 11 97 - 12 - 6.1/668=1, 6.1/669=1 HA3 GLY 94 - H ARG 46 OK 11 97 - 12 - 6.1/668=1, 6.1/669=1 HA LEU 84 - H ARG 346 lone 10 100 - 10 - 2.5/665=1, 4.0/671=1 HA LEU 84 - H ARG 46 lone 10 100 - 10 - 2.5/665=1, 4.0/671=1 HA2 GLY 94 - H ARG 346 poor 8 81 - 10 - 6.1/668=1, 6.1/669=1 HA2 GLY 94 - H ARG 46 poor 8 81 - 10 - 6.1/668=1, 6.1/669=1 HA LYS 80 - H ARG 346 lone 7 76 - 10 - 2861/5.0=1 HA LYS 80 - H ARG 46 lone 7 76 - 9 - 2861/5.0=1, 283/5.0=1 Peak 661 from n15no.peaks (3.25, 7.54, 118.02 ppm; 3.87 A): 3 out of 16 assignments used, quality = 0.96: QD ARG 46 + H ARG 46 OK 73 100 - 73 - 5.2=42, 2.1/664=17, 2.1/1961=15, 5.5/397=8...(13) QD ARG 46 + H ARG 346 OK 73 100 - 73 - 2.1/1960=15, 2.1/1961=13, 1962=9, 4.2/1959=8...(23) HB2 PHE 47 + H ARG 46 OK 41 81 - 51 - 7.1=16, 4.0/397=13, 3.0/658=8, 1.8/662=8...(11) HB2 PHE 47 - H ARG 346 OK 39 81 - 49 - 4.0/397=10, 1.8/662=7, 3.0/658=7, 1971/4.6=5...(17) HB2 PHE 50 - H ARG 346 OK 14 99 - 14 - 53/2.9=1, ~83=1, ~277=1 HB2 PHE 50 - H ARG 46 OK 13 99 - 13 - 53/3.0=1, ~83=1, 2014/7.9=1 HA LEU 73 - H ARG 346 OK 13 89 - 15 - 3.0/668=2, 7.1/2668=2, 682/4.6=2, 4.0/1927=1 HA LEU 73 - H ARG 46 OK 13 89 - 14 - 3.0/668=2, 7.1/2668=2, 682/4.6=1, 4.0/1927=1 HD2 ARG 108 - H ARG 346 lone 6 85 - 7 - 3638/2.9=1 QD ARG 103 - H ARG 346 lone 6 99 - 6 - HD2 ARG 108 - H ARG 46 lone 6 85 - 7 - 3638/3.0=1 QD ARG 103 - H ARG 46 lone 6 99 - 6 - HD2 ARG 70 - H ARG 346 lone 4 73 - 5 - HD2 ARG 70 - H ARG 46 lone 3 73 - 5 - HD3 PRO 97 - H ARG 346 lone 2 90 - 3 - HD3 PRO 97 - H ARG 46 lone 2 90 - 3 - Peak 662 from n15no.peaks (3.05, 7.54, 118.02 ppm; 4.61 A): 6 out of 12 assignments used, quality = 0.91: HB3 PHE 47 + H ARG 46 OK 60 89 - 68 - 7.1=27, 4.0/397=17, 3.0/658=12, 6.3/664=7...(16) HB3 PHE 47 + H ARG 346 OK 56 89 - 64 - 4.0/397=13, 3.0/658=11, 675/4.6=8, 5.9/1959=7...(23) HB3 PHE 92 + H ARG 346 OK 22 100 - 22 - 3.0/659=2, 675/4.6=2, 4.4/126=2, 7.1/668=2...(8) HB3 PHE 92 + H ARG 46 OK 22 100 - 22 - 3.0/659=2, 675/4.6=2, 4.4/126=2, 7.1/668=2...(7) HD3 ARG 66 + H ARG 346 OK 11 93 - 11 - 675/4.6=2, 298/6.9=2, 60/6.3=1, 63/6.8=1 HD3 ARG 66 + H ARG 46 OK 10 93 - 11 - 298/6.8=2, 675/4.6=2, 60/6.3=1, 63/7.1=1 HD2 ARG 78 - H ARG 346 lone 7 97 - 7 - 675/4.6=1 HD2 ARG 78 - H ARG 46 lone 6 97 - 6 - 675/4.6=1 HB2 CYS 49 - H ARG 46 lone 4 60 - 7 - 6.1/665=2, ~2003=1 HB2 CYS 49 - H ARG 346 lone 4 60 - 7 - ~2003=1, 6.1/665=1 HE2 LYS 80 - H ARG 346 lone 4 60 - 6 - HE2 LYS 80 - H ARG 46 lone 4 60 - 6 - 2870/5.0=1 Peak 663 from n15no.peaks (2.74, 7.54, 118.02 ppm; 4.72 A): 2 out of 10 assignments used, quality = 0.95: HA ARG 44 + H ARG 346 OK 79 100 - 79 - 1847=16, 3.6/125=15, 2.9/127=15, 1846/4.6=8...(30) HA ARG 44 + H ARG 46 OK 78 100 - 78 - 6.8=34, 3.6/125=16, 2.9/127=16, 1846/4.6=7...(22) HG2 GLN 64 - H ARG 346 OK 11 97 - 11 - 683/4.6=2 HB3 TRP 72 - H ARG 346 OK 11 65 - 17 - 676/4.6=2, 1629/8.5=1, 2643/7.8=1, 683/4.6=1 HG2 GLN 64 - H ARG 46 OK 11 97 - 11 - 683/4.6=2 HB3 TRP 72 - H ARG 46 OK 10 65 - 16 - 676/4.6=2, 1629/8.3=1, 683/4.6=1, 745/7.6=1 QB PRO 40 - H ARG 46 lone 8 100 - 8 - 683/4.6=2, 7.6/1576=2 QB PRO 40 - H ARG 346 lone 8 100 - 8 - 7.6/1576=1, 683/4.6=1 HB3 ASP 120 - H ARG 346 lone 4 89 - 4 - HB3 ASP 120 - H ARG 46 lone 4 89 - 4 - Peak 664 from n15no.peaks (1.92, 7.54, 118.02 ppm; 2.84 A): 4 out of 26 assignments used, quality = 0.91: QB ARG 46 + H ARG 46 OK 75 99 - 75 - 3.3=63, 2.1/1961=7, 4.0/397=6, 2.1/661=4...(13) QB ARG 46 + H ARG 346 OK 57 99 - 58 - 1960=10, 2.5/1959=7, 2.1/1961=6, 4.0/397=5...(32) HB2 LEU 93 + H ARG 46 OK 11 95 - 12 - 3.1/668=1, 3.1/669=1 HB2 LEU 93 + H ARG 346 OK 11 95 - 12 - 3.1/668=1, 3.1/669=1 HB2 ARG 74 - H ARG 346 lone 5 100 - 5 - 3.2/2668=2 HB2 ARG 74 - H ARG 46 lone 4 100 - 4 - 3.2/2668=2 QB ALA 61 - H ARG 46 lone 3 73 - 5 - 3.6/126=1 QB ALA 61 - H ARG 346 lone 3 73 - 5 - 3.6/126=1 HB2 LEU 65 - H ARG 46 lone 3 60 - 6 - 3.1/671=1 HB2 LEU 65 - H ARG 346 lone 3 60 - 6 - 3.1/671=1 HB3 PRO 112 - H ARG 346 lone 3 98 - 3 - HB3 PRO 112 - H ARG 46 lone 3 98 - 3 - HB3 ARG 103 - H ARG 346 lone 3 100 - 3 - HB3 ARG 103 - H ARG 46 lone 3 100 - 3 - HG LEU 122 - H ARG 46 lone 3 89 - 3 - HG LEU 122 - H ARG 346 lone 3 89 - 3 - HG LEU 118 - H ARG 346 lone 2 89 - 2 - HG LEU 118 - H ARG 46 lone 2 89 - 2 - HB3 GLU 113 - H ARG 346 lone 1 100 - 1 - HB3 GLU 113 - H ARG 46 lone 1 100 - 1 - HB3 GLU 81 - H ARG 346 lone 1 78 - 1 - HB3 GLU 81 - H ARG 46 lone 1 78 - 1 - HB3 GLU 125 - H ARG 346 lone 1 87 - 1 - HB3 GLU 125 - H ARG 46 lone 1 87 - 1 - HB2 ARG 124 - H ARG 46 lone 0 83 - 0 - HB2 ARG 124 - H ARG 346 lone 0 83 - 0 - Peak 665 from n15no.peaks (1.77, 7.54, 118.02 ppm; 3.42 A): 6 out of 30 assignments used, quality = 0.93: HB2 LEU 45 + H ARG 46 OK 68 97 - 70 - 4.6=42, 1.8/667=13, 4.0/125=8, 3.1/1952=6...(14) HB2 LEU 45 + H ARG 346 OK 54 97 - 56 - 1.8/667=11, 4.0/125=7, 1872=6, 3.1/1952=6...(22) QB ARG 48 + H ARG 46 OK 21 89 - 24 - 8.4=7, 6.2/397=4, 5.3/658=4, 6.3/662=2...(7) QB ARG 48 + H ARG 346 OK 18 89 - 21 - 5.3/658=3, 6.2/397=3, 2.1/666=2, 6.3/662=2...(7) HB2 LEU 62 + H ARG 46 OK 17 95 - 18 - 3.0/667=2, 1872=2, 3.8/126=2, 45/4.6=2...(7) HB2 LEU 62 + H ARG 346 OK 17 95 - 18 - 3.0/667=2, 1872=2, 3.8/126=2, 45/4.6=2...(7) QB LEU 84 - H ARG 346 lone 8 97 - 8 - 319/3.6=1, 2.3/671=1 QB LEU 84 - H ARG 46 lone 8 97 - 8 - 319/3.6=1, 2.3/671=1 HB2 LEU 86 - H ARG 46 lone 7 100 - 6 - HB2 LEU 86 - H ARG 346 lone 6 100 - 6 - QE MET 83 - H ARG 346 lone 6 99 - 6 - QE MET 83 - H ARG 46 lone 5 99 - 5 - QD LYS 80 - H ARG 346 lone 5 73 - 6 - 2853/5.0=1 QD LYS 80 - H ARG 46 lone 5 73 - 6 - 2853/5.0=1 HB2 ARG 108 - H ARG 346 lone 3 100 - 3 - HB2 ARG 108 - H ARG 46 lone 3 100 - 3 - HG3 ARG 103 - H ARG 346 lone 3 78 - 4 - HG3 ARG 103 - H ARG 46 lone 3 78 - 4 - HG2 ARG 70 - H ARG 346 lone 3 81 - 3 - HG2 ARG 70 - H ARG 46 lone 3 81 - 3 - HG2 ARG 78 - H ARG 346 lone 2 100 - 2 - HG2 ARG 78 - H ARG 46 lone 2 100 - 2 - HG3 PRO 109 - H ARG 346 lone 1 89 - 1 - HG3 PRO 109 - H ARG 46 lone 1 89 - 1 - HG3 ARG 123 - H ARG 346 lone 1 95 - 1 - HG3 ARG 123 - H ARG 46 lone 1 95 - 1 - HB3 GLU 53 - H ARG 346 lone 1 71 - 1 - HB3 GLU 53 - H ARG 46 lone 1 71 - 1 - ?HB3 LEU 73 - H ARG 46 lone 0 27 - 0 - ?HB3 LEU 73 - H ARG 346 lone 0 27 - 0 - Peak 666 from n15no.peaks (1.63, 7.54, 118.02 ppm; 3.31 A): 4 out of 14 assignments used, quality = 0.95: QG ARG 46 + H ARG 46 OK 58 85 - 68 - 4.3=44, 2.1/664=14, 4.4/397=8, 2.1/1962=6...(16) HG LEU 45 + H ARG 46 OK 56 95 - 59 - 5.0=29, 3.0/667=9, 2.1/1952=7, 3.0/665=6...(12) QG ARG 46 + H ARG 346 OK 52 85 - 62 - 2.1/1960=11, 1961=9, 3.3/1959=8, 56/3.4=7...(27) HG LEU 45 + H ARG 346 OK 45 95 - 48 - 3.0/667=7, 2.1/1952=6, 3.0/665=5, 2.1/1955=5...(19) QB ALA 43 - H ARG 346 OK 36 85 - 42 - 2.1/1576=7, 3.5/127=6, 4.5/1847=4, 1653=4...(20) QB ALA 43 - H ARG 46 OK 33 85 - 39 - 2.1/1576=7, 3.5/127=7, 8.3=6, 4.5/1847=4...(13) QG ARG 48 - H ARG 346 OK 21 97 - 22 - 6.5/397=3, 6.1/658=3, 2.1/665=2, 1987/6.9=2...(11) QG ARG 48 - H ARG 46 OK 20 97 - 20 - 6.5/397=3, 6.1/658=3, 2.1/665=2, 1987/6.8=2...(9) HG2 LYS 80 - H ARG 346 lone 7 99 - 7 - HG2 LYS 80 - H ARG 46 lone 7 99 - 7 - QB ALA 95 - H ARG 346 lone 7 90 - 8 - QB ALA 95 - H ARG 46 lone 7 90 - 7 - ?HB3 LEU 73 - H ARG 346 lone 0 44 - 0 - ?HB3 LEU 73 - H ARG 46 lone 0 44 - 0 - Peak 667 from n15no.peaks (1.41, 7.54, 118.02 ppm; 3.70 A): 4 out of 10 assignments used, quality = 0.90: HB3 LEU 45 + H ARG 46 OK 67 87 - 78 - 4.6=53, 1.8/665=10, 4.0/125=9, 3.1/1952=8...(17) HB3 LEU 45 + H ARG 346 OK 55 87 - 64 - 4.0/125=9, 1869=9, 1.8/665=8, 3.1/1952=7...(24) HG LEU 62 + H ARG 46 OK 17 92 - 18 - 3.0/1872=2, 687/4.6=2, 2281/4.6=1, 746/3.6=1...(9) HG LEU 62 + H ARG 346 OK 17 92 - 18 - 3.0/1872=2, 687/4.6=2, 2281/4.6=1, 746/3.6=1...(8) QB ALA 115 - H ARG 346 lone 4 100 - 4 - QB ALA 115 - H ARG 46 lone 4 100 - 3 - QB ALA 55 - H ARG 346 lone 1 71 - 2 - QB ALA 55 - H ARG 46 lone 1 71 - 2 - ?HB3 LEU 73 - H ARG 46 lone 0 76 - 1 - ?HB3 LEU 73 - H ARG 346 lone 0 76 - 1 - Peak 668 from n15no.peaks (0.95, 7.54, 118.02 ppm; 4.30 A): 8 out of 12 assignments used, quality = 0.84: QD2 LEU 68 + H ARG 346 OK 35 95 - 37 - 2532=13, 2530/6.9=4, 2505/3.4=4, 2533/4.6=4...(10) QD2 LEU 68 + H ARG 46 OK 34 95 - 36 - 2532=13, 2530/6.8=4, 2505/3.3=4, 2533/4.6=4...(10) QD1 LEU 93 + H ARG 346 OK 20 81 - 25 - 2.1/669=3, 3270/4.6=3, 3.1/664=2, 3252/4.6=2...(13) QD1 LEU 93 + H ARG 46 OK 20 81 - 25 - 2.1/669=3, 3270/4.6=3, 3.1/664=2, 3252/4.6=2...(13) HG LEU 65 + H ARG 46 OK 13 78 - 16 - 2.1/671=4, 305/6.8=2, ~2394=1 HG LEU 65 + H ARG 346 OK 13 78 - 16 - 2.1/671=4, 305/6.9=2, ~2394=1, 317/8.9=1 ?HB3 LEU 73 + H ARG 346 OK 12 100 - 12 - 1933/5.0=2, 1896/5.0=1, 1633/8.5=1 ?HB3 LEU 73 + H ARG 46 OK 12 100 - 12 - 1933/5.0=2, 1896/5.0=1, 1633/8.3=1 QG2 VAL 119 - H ARG 346 lone 3 63 - 5 - 3978/4.6=1 QG2 VAL 119 - H ARG 46 lone 3 63 - 5 - 3978/4.6=1 QD1 LEU 118 - H ARG 346 lone 3 73 - 3 - QD1 LEU 118 - H ARG 46 lone 3 73 - 3 - Peak 669 from n15no.peaks (0.82, 7.54, 118.02 ppm; 4.36 A): 2 out of 10 assignments used, quality = 0.97: QD1 LEU 45 + H ARG 46 OK 89 100 - 89 - 5.0=66, 3.1/667=15, 4.5/125=12, 2.1/1955=11...(22) QD1 LEU 45 + H ARG 346 OK 77 100 - 77 - 1952=15, 3.1/667=12, 4.5/125=11, 2.1/1955=9...(25) QD2 LEU 93 - H ARG 346 OK 22 81 - 28 - 2.1/668=4, 3266/4.6=2, 3.1/664=2, 3253/4.6=2...(13) QD2 LEU 93 - H ARG 46 OK 22 81 - 28 - 2.1/668=4, 3266/4.6=2, 3.1/664=2, 3253/4.6=2...(13) QD1 LEU 89 - H ARG 346 OK 16 100 - 16 - 1947/4.6=3, 1938/5.5=2, 1952=2, 2.1/1955=2...(7) QD1 LEU 89 - H ARG 46 OK 16 100 - 16 - 1947/4.6=3, 1938/5.0=2, 1952=2, 749/3.6=2...(7) HG LEU 73 - H ARG 346 poor 9 65 - 13 - 3.0/668=2, 2.1/1927=2, 2.1/1788=1, 9.0/2668=1 HG LEU 73 - H ARG 46 poor 8 65 - 13 - 3.0/668=2, 2.1/1927=2, 2.1/1788=1, 9.0/2668=1 ?HB3 LEU 73 - H ARG 346 lone 2 99 - 2 - ?HB3 LEU 73 - H ARG 46 lone 2 99 - 2 - Peak 671 from n15no.peaks (0.76, 7.54, 118.02 ppm; 4.34 A): 10 out of 12 assignments used, quality = 0.94: QD2 LEU 45 + H ARG 46 OK 58 65 - 88 - 5.0=65, 3.1/667=14, 2.1/1952=13, 4.5/125=11...(20) QD2 LEU 45 + H ARG 346 OK 47 65 - 72 - 3.1/667=12, 2.1/1952=11, 4.5/125=11, 3.1/665=8...(24) QD1 LEU 65 + H ARG 346 OK 24 100 - 24 - 2398/6.9=5, 2.1/668=3, 690/4.6=2, 2394/2.9=2...(8) QD1 LEU 65 + H ARG 46 OK 24 100 - 24 - 2398/6.8=6, 2.1/668=3, 690/4.6=2, 2394/3.0=2...(8) QD1 LEU 87 + H ARG 346 OK 14 89 - 15 - 3123/3.6=2, 690/4.6=2, 1946/4.6=1, 3096=1 QD1 LEU 87 + H ARG 46 OK 14 89 - 15 - 3123/3.6=2, 690/4.6=1, 1946/4.6=1, 3096=1 QD2 LEU 89 + H ARG 346 OK 13 85 - 15 - 1946/4.6=3, 2.1/669=2, 1955=2, 690/4.6=2...(6) QD2 LEU 89 + H ARG 46 OK 13 85 - 15 - 1946/4.6=3, 2.1/669=2, 1955=2, 690/4.6=2...(6) QD1 LEU 84 + H ARG 346 OK 11 89 - 13 - 816/3.6=2, 2.3/665=1, 690/4.6=1, 1946/4.6=1 QD1 LEU 84 + H ARG 46 OK 11 89 - 12 - 816/3.6=2, 690/4.6=1, 2.3/665=1, 1946/4.6=1 ?HB3 LEU 73 - H ARG 346 lone 5 96 - 5 - ?HB3 LEU 73 - H ARG 46 lone 5 96 - 5 - Peak 672 from n15no.peaks (4.00, 7.65, 118.26 ppm; 4.07 A): 6 out of 20 assignments used, quality = 0.94: HA ARG 46 + H PHE 47 OK 81 81 - 100 - 3.6=100 HA ARG 46 + H PHE 347 OK 48 81 - 59 - 3.0/397=14, 2.5/677=7, 52/4.3=7, 1959/4.6=7...(17) QA GLY 121 + H PHE 347 OK 13 71 - 18 - 2.5/617=3, 6.4/679=2, 3982=2, 4.3/3984=1...(10) HA PHE 92 + H PHE 347 OK 12 98 - 13 - 3.0/675=2, 659/4.6=1 QA GLY 121 + H PHE 47 OK 12 71 - 17 - 2.5/617=3, 6.4/679=2, 3982=2, 4.3/3984=1...(10) HA PHE 92 + H PHE 47 OK 12 98 - 12 - 3.0/675=2, 659/4.6=1 HD2 PRO 75 - H PHE 347 lone 8 100 - 8 - 2706/4.6=2 HD2 PRO 75 - H PHE 47 lone 7 100 - 7 - 2706/4.6=2 HB3 SER 79 - H PHE 347 lone 5 100 - 5 - HB3 SER 79 - H PHE 47 lone 4 100 - 4 - HA ILE 100 - H PHE 347 lone 3 98 - 3 - HA ILE 100 - H PHE 47 lone 3 98 - 3 - HA GLN 105 - H PHE 347 lone 3 63 - 5 - 4.3/3585=2 HA GLN 105 - H PHE 47 lone 3 63 - 5 - 4.3/3585=2 HA GLN 71 - H PHE 347 lone 3 76 - 4 - 6.0/676=1 HA GLN 71 - H PHE 47 lone 3 76 - 4 - 6.0/676=1 HA PRO 112 - H PHE 347 lone 2 78 - 3 - HA PRO 112 - H PHE 47 lone 2 78 - 3 - HB3 SER 111 - H PHE 347 lone 2 99 - 2 - HB3 SER 111 - H PHE 47 lone 2 99 - 2 - Peak 673 from n15no.peaks (3.77, 7.65, 118.26 ppm; 5.10 A): 8 out of 20 assignments used, quality = 0.95: HA LEU 45 + H PHE 47 OK 71 97 - 74 - 7.0=39, 3.6/397=21, 5.2/677=10, 1958/4.6=9...(15) HA LEU 45 + H PHE 347 OK 59 97 - 61 - 3.6/397=17, 1958/4.6=9, 5.4/1846=8, 660/4.6=7...(20) HA LEU 93 + H PHE 347 OK 14 78 - 18 - 660/4.6=2, 2.9/677=2, 3.9/3291=2, 5.4/672=1...(7) HA ARG 66 + H PHE 347 OK 14 68 - 20 - 103/4.5=4, ~1974=4, 8.4/2512=3, 8.4/2533=2...(7) HA LEU 93 + H PHE 47 OK 14 78 - 18 - 660/4.6=2, 2.9/677=2, 3.9/3291=2, 5.4/672=1...(8) HA ARG 66 + H PHE 47 OK 13 68 - 19 - 103/4.5=4, ~1974=4, 8.4/2512=3, 8.4/2533=2...(7) HA LEU 62 + H PHE 347 OK 11 99 - 11 - 660/4.6=2, 1958/4.6=1, 103/4.5=1, 755/7.9=1 HA LEU 62 + H PHE 47 OK 10 99 - 11 - 660/4.6=2, 1958/4.6=1, 103/4.5=1, 755/7.7=1 HA3 GLY 94 - H PHE 347 poor 10 89 - 11 - 660/4.6=1, 6.1/3291=1 HA3 GLY 94 - H PHE 47 poor 10 89 - 11 - 660/4.6=1, 6.1/3291=1 HA2 GLY 94 - H PHE 347 lone 9 93 - 10 - 6.1/3291=1 HA2 GLY 94 - H PHE 47 lone 9 93 - 10 - 6.1/3291=1 HA LYS 80 - H PHE 47 lone 8 90 - 9 - 2861/7.6=1 HA LYS 80 - H PHE 347 lone 8 90 - 9 - 2861/7.6=2 HA LEU 84 - H PHE 347 lone 7 97 - 7 - 759/7.8=1 HA LEU 84 - H PHE 47 lone 7 97 - 7 - 759/7.9=1 HA VAL 104 - H PHE 347 lone 7 76 - 9 - 2.3/3585=4, 103/4.5=1 HA VAL 104 - H PHE 47 lone 6 76 - 8 - 2.3/3585=4, 103/4.5=1 HA GLU 113 - H PHE 347 lone 3 73 - 4 - 103/4.5=1 HA GLU 113 - H PHE 47 lone 3 73 - 4 - 103/4.5=1 Peak 674 from n15no.peaks (3.29, 7.65, 118.26 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.93: HB2 PHE 47 + H PHE 47 OK 82 95 - 87 - 4.0=76, 1.8/675=13, 2.4/131=12, 4.6/136=8...(11) HB2 PHE 47 + H PHE 347 OK 58 95 - 62 - 2.4/131=10, 1.8/675=10, 1971=8, 3.0/133=8...(18) HD2 ARG 108 - H PHE 347 lone 9 92 - 9 - 3655/4.6=2, 3657/6.5=1, 3638/3.6=1, 297/4.5=1 HD2 ARG 108 - H PHE 47 lone 8 92 - 9 - 3655/4.6=2, 3657/6.5=1, 3638/3.6=1, 297/4.5=1 HB2 PHE 50 - H PHE 347 lone 6 65 - 9 - 2026/7.8=1, 742/4.6=1 HB2 PHE 50 - H PHE 47 lone 6 65 - 9 - 2026/7.9=1 Peak 675 from n15no.peaks (3.05, 7.65, 118.26 ppm; 3.71 A): 6 out of 12 assignments used, quality = 0.95: HB3 PHE 47 + H PHE 47 OK 80 89 - 90 - 4.0=80, 1.8/674=18, 2.4/131=13, 4.6/136=9...(11) HB3 PHE 47 + H PHE 347 OK 58 89 - 65 - 1.8/674=13, 2.4/131=10, 1970=8, 3.0/133=8...(19) HB3 PHE 92 + H PHE 347 OK 13 100 - 13 - 662/4.6=2, 3.0/672=1, 3245=1 HD3 ARG 66 + H PHE 347 OK 12 93 - 13 - ~1974=2, 298/4.5=2, 60/2.9=2, 63/4.0=1 HB3 PHE 92 + H PHE 47 OK 12 100 - 12 - 662/4.6=2, 3.0/672=1, 3245=1 HD3 ARG 66 + H PHE 47 OK 11 93 - 12 - ~1974=2, 298/4.5=2, 60/3.0=2, 63/4.0=1 HD2 ARG 78 - H PHE 347 lone 8 97 - 8 - 1.8/676=3 HD2 ARG 78 - H PHE 47 lone 7 97 - 8 - 1.8/676=2 HB2 CYS 49 - H PHE 347 lone 4 60 - 7 - 7.1/136=3, 2007/7.8=1, 6.9/678=1 HB2 CYS 49 - H PHE 47 lone 4 60 - 7 - 7.1/136=4, 6.9/678=1 HE2 LYS 80 - H PHE 347 lone 1 60 - 2 - HE2 LYS 80 - H PHE 47 lone 1 60 - 2 - Peak 676 from n15no.peaks (2.76, 7.65, 118.26 ppm; 4.37 A): 6 out of 12 assignments used, quality = 0.70: HA ARG 44 + H PHE 347 OK 32 76 - 42 - 1846=8, 1847/4.6=6, 1809/4.0=6, 6.8/397=5...(15) HA ARG 44 + H PHE 47 OK 28 76 - 37 - 1846=7, 1847/4.6=7, 1809/4.0=5, 745/4.6=5...(13) HB3 TRP 72 + H PHE 347 OK 12 99 - 12 - 1976/4.0=3, 745/4.6=2, 7.3/679=1 HB3 TRP 72 + H PHE 47 OK 11 99 - 11 - 1976/4.0=2, 745/4.6=2, 7.3/679=1 HD3 ARG 78 + H PHE 347 OK 11 90 - 12 - 1976/4.0=4, 745/4.6=2, 1.8/675=2 HD3 ARG 78 + H PHE 47 OK 11 90 - 12 - 1976/4.0=4, 745/4.6=2, 1.8/675=2 QB TYR 52 - H PHE 347 lone 5 63 - 8 - 1976/4.0=3, 3.9/58=2 QB TYR 52 - H PHE 47 lone 5 63 - 8 - 1976/4.0=3, 3.9/58=2 HG2 GLN 64 - H PHE 347 lone 4 57 - 6 - HG2 GLN 64 - H PHE 47 lone 3 57 - 6 - QB PRO 40 - H PHE 347 lone 2 83 - 3 - QB PRO 40 - H PHE 47 lone 2 83 - 3 - Peak 677 from n15no.peaks (1.94, 7.65, 118.26 ppm; 3.61 A): 4 out of 24 assignments used, quality = 0.93: QB ARG 46 + H PHE 47 OK 79 93 - 84 - 4.0=74, 3.3/397=14, 5.9/131=5, 2.1/678=5...(11) QB ARG 46 + H PHE 347 OK 49 93 - 53 - 3.3/397=11, 56/4.3=7, 1960/4.6=6, 51/3.6=6...(17) HG LEU 122 + H PHE 347 OK 18 100 - 18 - 3988=3, 2.1/3995=3, 2.1/3991=2, 3.0/3986=2...(7) HG LEU 122 + H PHE 47 OK 18 100 - 18 - 3988=3, 2.1/3995=3, 2.1/3991=2, 3.0/3986=2...(7) HB2 LEU 65 - H PHE 347 lone 9 99 - 10 - ~2379=3, 2383/6.5=1 HB2 LEU 65 - H PHE 47 lone 9 99 - 9 - ~2379=3, 2383/6.5=1 HB2 LEU 93 - H PHE 347 lone 9 99 - 9 - 51/3.6=1 HB2 LEU 93 - H PHE 47 lone 8 99 - 9 - 51/3.6=1 HG LEU 118 - H PHE 347 lone 8 100 - 8 - 3911=3, 7.5/679=1 HG LEU 118 - H PHE 47 lone 8 100 - 8 - 3911=3, 7.5/679=1 HB2 ARG 74 - H PHE 347 lone 4 89 - 5 - HB2 ARG 74 - H PHE 47 lone 4 89 - 4 - HB3 ARG 103 - H PHE 347 lone 3 78 - 4 - 4.8/3585=1 HB3 ARG 103 - H PHE 47 lone 3 78 - 4 - 4.8/3585=1 HB VAL 104 - H PHE 347 lone 2 65 - 3 - 1.9/3585=2 HB VAL 104 - H PHE 47 lone 2 65 - 3 - 1.9/3585=2 HB3 GLN 101 - H PHE 347 lone 2 96 - 2 - HB3 GLN 101 - H PHE 47 lone 2 96 - 2 - HB3 GLU 81 - H PHE 347 lone 1 100 - 1 - HB3 GLU 81 - H PHE 47 lone 1 100 - 1 - HB3 GLU 125 - H PHE 347 lone 1 100 - 1 - HB3 GLU 125 - H PHE 47 lone 1 100 - 1 - HB3 GLU 113 - H PHE 347 lone 1 83 - 1 - HB3 GLU 113 - H PHE 47 lone 1 83 - 1 - Peak 678 from n15no.peaks (1.62, 7.65, 118.26 ppm; 4.11 A): 5 out of 14 assignments used, quality = 0.95: QG ARG 46 + H PHE 47 OK 60 68 - 88 - 4.4=79, 2.1/677=13, 4.3/397=13, 6.8/131=5...(10) QG ARG 48 + H PHE 47 OK 50 100 - 51 - 6.5=25, 4.3/136=12, 1987/4.5=7, 7.4/674=4...(11) QG ARG 48 + H PHE 347 OK 45 100 - 45 - 4.3/136=10, 1989/4.6=8, 1987/4.5=6, 6.1/133=4...(15) QG ARG 46 + H PHE 347 OK 37 68 - 55 - 4.3/397=10, 2.1/677=8, 52/3.6=7, 56/4.0=7...(17) HG LEU 45 + H PHE 47 OK 34 99 - 34 - 8.6=11, 5.0/397=11, 3.7/673=5, 6.5/677=4...(7) HG LEU 45 - H PHE 347 OK 31 99 - 32 - 5.0/397=8, 3.7/673=4, 6.9/1846=3, 666/4.6=3...(13) QB ALA 43 - H PHE 347 OK 29 96 - 31 - 1653/4.6=6, 4.5/1846=6, 1627/4.0=3, 1630/4.0=3...(9) QB ALA 43 - H PHE 47 OK 27 96 - 28 - 1653/4.6=6, 4.5/1846=5, 1627/4.0=4, 1630/4.0=3...(8) QB ALA 95 - H PHE 347 lone 10 98 - 10 - 1714/4.0=1 QB ALA 95 - H PHE 47 lone 9 98 - 9 - 1714/4.0=1 HG2 LYS 80 - H PHE 347 lone 6 100 - 6 - HG2 LYS 80 - H PHE 47 lone 6 100 - 6 - ?HB3 LEU 73 - H PHE 347 lone 0 45 - 1 - ?HB3 LEU 73 - H PHE 47 lone 0 45 - 1 - Peak 679 from n15no.peaks (1.01, 7.65, 118.26 ppm; 4.44 A): 0 out of 6 assignments used, low quality = 0.00: QG2 VAL 119 - H PHE 347 poor 8 65 - 12 - 3.2/3963=2, 4.3/132=2, 3978=2 QG2 VAL 119 - H PHE 47 poor 8 65 - 12 - 3.2/3963=2, 3978=2, 4.3/132=2 QD2 LEU 87 - H PHE 347 lone 6 97 - 6 - 3090/6.5=2, 4.6/397=2 QD2 LEU 87 - H PHE 47 lone 5 97 - 6 - 3090/6.5=2, 4.6/397=2 ?HB3 LEU 73 - H PHE 347 lone 5 100 - 4 - ?HB3 LEU 73 - H PHE 47 lone 4 100 - 4 - Peak 680 from n15no.peaks (4.04, 8.11, 117.62 ppm; 3.89 A): 4 out of 12 assignments used, quality = 0.90: HA ALA 43 + H LEU 345 OK 58 100 - 58 - 1578=11, 3.6/124=9, 1868/4.0=6, 1576/4.6=6...(22) HA ALA 43 + H LEU 45 OK 54 100 - 54 - 7.0=17, 3.6/124=11, 2.1/686=6, 1581/4.5=6...(15) HA ALA 42 + H LEU 345 OK 30 90 - 33 - 1578=5, 6.4/124=4, 5.3/1578=4, 5.4/130=3...(14) HA ALA 42 + H LEU 45 OK 27 90 - 30 - 1578=5, 6.4/124=4, 5.3/1578=4, 2.1/687=3...(10) HA GLU 90 - H LEU 345 lone 9 99 - 9 - 1868/4.0=2, 1875/4.0=1, 6.1/688=1 HA GLU 90 - H LEU 45 lone 9 99 - 9 - 1868/4.0=2, 1875/4.0=1, 6.1/688=1 HA3 GLY 39 - H LEU 45 lone 6 85 - 7 - 8.0/130=1, 1504/7.8=1 HA LEU 96 - H LEU 345 lone 5 76 - 7 - HA LEU 96 - H LEU 45 lone 5 76 - 7 - HA3 GLY 39 - H LEU 345 lone 5 85 - 6 - 8.0/130=1, 1504/8.5=1 HA LEU 68 - H LEU 345 lone 4 73 - 5 - 3.9/2513=2, 2488/3.6=1 HA LEU 68 - H LEU 45 lone 4 73 - 5 - 3.9/2513=2, 2488/3.6=1 Peak 681 from n15no.peaks (3.76, 8.11, 117.62 ppm; 3.74 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 45 + H LEU 45 OK 100 100 - 100 - 2.9=100 HA LEU 45 + H LEU 345 OK 67 100 - 67 - 3.6/125=10, 4.0/688=8, 3.0/687=7, 3.0/685=7...(32) HA LEU 93 - H LEU 345 OK 22 98 - 23 - 2.9/684=2, 3274/4.9=2, 1867=2, 875/4.0=2...(6) HA LEU 62 - H LEU 345 OK 22 83 - 27 - 3.0/685=3, 4.3/687=2, 1957=2, 755/4.0=2...(11) HA LEU 62 - H LEU 45 OK 22 83 - 26 - 3.0/685=3, 4.3/687=2, 1957=2, 755/4.0=2...(9) HA LEU 93 - H LEU 45 OK 22 98 - 22 - 2.9/684=2, 1867=2, 3274/5.2=2, 875/4.0=2...(6) HA3 GLY 94 - H LEU 345 OK 12 100 - 12 - 4.9/130=1 HA3 GLY 94 - H LEU 45 OK 12 100 - 12 - 4.9/130=1 HA LEU 84 - H LEU 345 OK 11 100 - 11 - 2.5/685=1, 4.0/690=1, 2940/4.6=1 HA LEU 84 - H LEU 45 OK 11 100 - 11 - 2.5/685=1, 4.0/690=1, 2940/4.6=1 HA2 GLY 94 - H LEU 345 poor 7 65 - 10 - 4.9/130=1 HA2 GLY 94 - H LEU 45 poor 7 65 - 10 - 4.9/130=1 HA LYS 80 - H LEU 345 lone 6 60 - 9 - 2861/4.8=1 HA LYS 80 - H LEU 45 lone 6 60 - 9 - 2861/4.5=1 HD3 PRO 126 - H LEU 45 lone 0 60 - 0 - HD3 PRO 126 - H LEU 345 lone 0 60 - 0 - Peak 682 from n15no.peaks (3.24, 8.11, 117.62 ppm; 5.01 A): 5 out of 14 assignments used, quality = 0.92: QD ARG 46 + H LEU 45 OK 60 90 - 66 - 7.1=35, 5.2/125=13, 2.1/684=10, 7.7/688=6...(15) QD ARG 46 + H LEU 345 OK 50 90 - 55 - 5.2/125=12, 2.1/684=9, 1962/4.6=9, 7.7/688=5...(18) HA LEU 73 + H LEU 345 OK 32 100 - 32 - 3.0/691=20, 237/4.6=2, 694/8.0=2, 661/4.6=1...(6) HA LEU 73 + H LEU 45 OK 30 100 - 30 - 3.0/691=18, 237/4.6=2, 694/7.9=2, 661/4.6=1...(6) HB2 PHE 50 + H LEU 345 OK 20 81 - 25 - 4.4/78=4, 2014/5.0=4, 3.0/2033=2, 81/6.4=2...(10) HB2 PHE 50 - H LEU 45 OK 19 81 - 24 - 4.4/78=4, 2014/5.0=4, 3.0/2033=2, 81/6.2=2...(10) HD3 PRO 97 - H LEU 345 OK 10 100 - 10 - 3.8/3369=2, 6.7/130=1, 5.3/3357=1 HD3 PRO 97 - H LEU 45 OK 10 100 - 10 - 3.8/3369=2, 6.7/130=1, 5.3/3357=1 HD2 ARG 70 - H LEU 45 lone 9 97 - 9 - 2600/7.0=4, 2570/4.5=1 HD2 ARG 70 - H LEU 345 lone 9 97 - 9 - 2600/7.8=3, 2570/4.8=1 QD ARG 103 - H LEU 345 lone 5 99 - 5 - QD ARG 103 - H LEU 45 lone 5 99 - 5 - QD ARG 124 - H LEU 345 lone 1 89 - 1 - QD ARG 124 - H LEU 45 lone 1 89 - 1 - Peak 683 from n15no.peaks (2.74, 8.11, 117.62 ppm; 4.29 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 44 + H LEU 45 OK 100 100 - 100 - 3.6=100 HA ARG 44 + H LEU 345 OK 77 100 - 77 - 2.9/124=13, 3.9/692=10, 1153/5.0=9, 1847/4.6=8...(30) HG2 GLN 64 - H LEU 345 OK 20 97 - 20 - 2339=2, 1.8/2351=2, 1812/4.6=2, 1830/5.0=1...(9) HG2 GLN 64 - H LEU 45 OK 19 97 - 19 - 2339=2, 1812/4.6=1, 2340/7.0=1, 1.8/2351=1...(7) QB PRO 40 - H LEU 45 OK 16 100 - 16 - 4.8/130=5, 1629/5.8=2, 695/7.9=1, 7.6/680=1...(6) QB PRO 40 - H LEU 345 OK 15 100 - 15 - 4.8/130=4, 1629/6.1=1, 7.6/680=1 HB3 TRP 72 - H LEU 345 OK 13 65 - 20 - 7.3/691=5, 1629/6.1=3, 2643/4.6=2, 6.0/682=2...(7) HB3 TRP 72 - H LEU 45 OK 12 65 - 19 - 7.3/691=5, 1629/5.8=3, 2643/4.6=2, 6.0/682=2...(7) HB3 ASP 120 - H LEU 345 lone 3 89 - 3 - HB3 ASP 120 - H LEU 45 lone 3 89 - 3 - Peak 684 from n15no.peaks (1.92, 8.11, 117.62 ppm; 4.08 A): 8 out of 26 assignments used, quality = 0.95: QB ARG 46 + H LEU 45 OK 62 99 - 63 - 6.1=29, 3.3/125=14, 6.0/688=6, 2.1/682=6...(16) QB ARG 46 + H LEU 345 OK 57 99 - 58 - 3.3/125=13, 1960/4.6=9, 6.0/688=5, 2.1/682=5...(25) HB2 LEU 93 + H LEU 345 OK 25 95 - 26 - 392/3.0=2, 2.9/681=2, 3281=2, 3257/4.0=2...(11) HB2 LEU 93 + H LEU 45 OK 24 95 - 26 - 392/2.9=2, 2.9/681=2, 3281=2, 3257/4.0=2...(11) QB ALA 61 + H LEU 345 OK 15 73 - 21 - 1670=2, 1597/5.0=2, 4.6/681=1, 1602/3.6=1...(9) QB ALA 61 + H LEU 45 OK 15 73 - 21 - 1670=2, 1597/5.0=1, 4.6/681=1, 1602/3.6=1...(9) HB2 LEU 65 + H LEU 345 OK 11 60 - 18 - 3.1/690=3, 174/5.0=2, 2366/4.6=2, 3.1/2407=1 HB2 LEU 65 + H LEU 45 OK 11 60 - 17 - 3.1/690=3, 174/5.0=2, 2366/4.6=1, 3.1/2407=1 HB2 ARG 74 - H LEU 345 lone 10 100 - 10 - 7.5/691=4, 5.9/682=1 HB2 ARG 74 - H LEU 45 lone 9 100 - 9 - 7.5/691=4, 5.9/682=1 HG LEU 118 - H LEU 345 lone 5 89 - 5 - HG LEU 118 - H LEU 45 lone 5 89 - 5 - HB3 PRO 112 - H LEU 45 lone 4 98 - 4 - HB3 PRO 112 - H LEU 345 lone 4 98 - 4 - HB3 ARG 103 - H LEU 45 lone 3 100 - 3 - HB3 ARG 103 - H LEU 345 lone 3 100 - 3 - HG LEU 122 - H LEU 345 lone 3 89 - 3 - HG LEU 122 - H LEU 45 lone 3 89 - 3 - HB3 GLU 81 - H LEU 345 lone 2 78 - 3 - HB3 GLU 81 - H LEU 45 lone 2 78 - 3 - HB3 GLU 113 - H LEU 345 lone 2 100 - 2 - HB3 GLU 113 - H LEU 45 lone 2 100 - 2 - HB3 GLU 125 - H LEU 345 lone 1 87 - 1 - HB3 GLU 125 - H LEU 45 lone 1 87 - 1 - HB2 ARG 124 - H LEU 345 lone 1 83 - 1 - HB2 ARG 124 - H LEU 45 lone 1 83 - 1 - Peak 685 from n15no.peaks (1.77, 8.11, 117.62 ppm; 3.32 A): 5 out of 30 assignments used, quality = 0.94: HB2 LEU 45 + H LEU 45 OK 74 97 - 76 - 4.0=55, 1.8/687=10, 3.1/688=9, 4.6/125=6...(15) HB2 LEU 45 + H LEU 345 OK 57 97 - 59 - 1.8/687=8, 3.1/688=8, 4.6/125=6, 3.0/1949=6...(30) HB2 LEU 62 + H LEU 345 OK 22 95 - 24 - 3.0/687=2, 1871=2, 45/4.0=2, 3.0/681=2...(8) HB2 LEU 62 + H LEU 45 OK 22 95 - 23 - 3.0/687=2, 1871=2, 45/4.0=2, 3.0/681=2...(8) QB LEU 84 + H LEU 345 OK 10 97 - 10 - 319/3.0=1, 2.3/690=1 QB LEU 84 - H LEU 45 poor 10 97 - 10 - 319/2.9=1, 2.3/690=1 QB ARG 48 - H LEU 345 lone 8 89 - 9 - ~1958=2, 8.4/125=1 QB ARG 48 - H LEU 45 lone 8 89 - 9 - ~1958=2, 8.4/125=2 QE MET 83 - H LEU 345 lone 6 99 - 6 - 1635/4.6=1, 1639/3.0=1 QE MET 83 - H LEU 45 lone 6 99 - 6 - 1635/4.6=1 HB2 LEU 86 - H LEU 45 lone 6 100 - 6 - 4.1/125=1 HB2 LEU 86 - H LEU 345 lone 6 100 - 6 - 4.1/125=1 QD LYS 80 - H LEU 345 lone 6 73 - 8 - 2853/4.8=1 QD LYS 80 - H LEU 45 lone 6 73 - 8 - 2853/4.5=1 HG2 ARG 70 - H LEU 45 lone 3 81 - 3 - HG2 ARG 70 - H LEU 345 lone 3 81 - 3 - HG3 PRO 109 - H LEU 45 lone 2 89 - 2 - HG3 PRO 109 - H LEU 345 lone 2 89 - 2 - HG2 ARG 78 - H LEU 345 lone 2 100 - 2 - HG2 ARG 78 - H LEU 45 lone 2 100 - 2 - HB3 GLU 53 - H LEU 345 lone 2 71 - 3 - 4.7/124=1 HB2 ARG 108 - H LEU 45 lone 2 100 - 2 - HB3 GLU 53 - H LEU 45 lone 2 71 - 3 - 4.7/124=1 HB2 ARG 108 - H LEU 345 lone 2 100 - 2 - HG3 ARG 103 - H LEU 345 lone 1 78 - 2 - HG3 ARG 103 - H LEU 45 lone 1 78 - 2 - HG3 ARG 123 - H LEU 45 lone 1 95 - 1 - HG3 ARG 123 - H LEU 345 lone 1 95 - 1 - ?HB3 LEU 73 - H LEU 45 lone 0 27 - 0 - ?HB3 LEU 73 - H LEU 345 lone 0 27 - 0 - Peak 686 from n15no.peaks (1.63, 8.11, 117.62 ppm; 3.23 A): 5 out of 14 assignments used, quality = 0.94: HG LEU 45 + H LEU 45 OK 55 95 - 58 - 5.2=23, 2.1/688=11, 3.0/687=7, 3.0/685=7...(13) HG LEU 45 + H LEU 345 OK 52 95 - 55 - 2.1/688=9, 1949=8, 3.0/687=6, 3.0/685=5...(22) QB ALA 43 + H LEU 45 OK 41 85 - 48 - 5.8=18, 3.5/124=8, 2.1/680=6, 1629/3.6=4...(15) QB ALA 43 + H LEU 345 OK 37 85 - 44 - 3.5/124=7, 2.1/680=6, 4.5/683=3, 1653/4.6=3...(19) QG ARG 46 + H LEU 45 OK 27 85 - 32 - 6.7=11, 4.3/125=6, 2.1/684=5, 2.1/682=3...(9) QG ARG 46 - H LEU 345 OK 25 85 - 29 - 4.3/125=6, 2.1/684=5, 1961/4.6=4, 2.1/682=3...(12) QB ALA 95 - H LEU 345 poor 10 90 - 10 - 2.1/130=1, 1711/5.0=1 QB ALA 95 - H LEU 45 poor 9 90 - 10 - 2.1/130=1, 1711/5.0=1 HG2 LYS 80 - H LEU 345 lone 8 99 - 8 - HG2 LYS 80 - H LEU 45 lone 8 99 - 8 - QG ARG 48 - H LEU 345 lone 7 97 - 7 - QG ARG 48 - H LEU 45 lone 7 97 - 7 - ?HB3 LEU 73 - H LEU 345 lone 0 44 - 0 - ?HB3 LEU 73 - H LEU 45 lone 0 44 - 0 - Peak 687 from n15no.peaks (1.42, 8.11, 117.62 ppm; 3.50 A): 6 out of 12 assignments used, quality = 0.89: HB3 LEU 45 + H LEU 45 OK 58 71 - 82 - 4.0=65, 3.1/688=11, 1.8/685=10, 4.6/125=7...(18) HB3 LEU 45 + H LEU 345 OK 44 71 - 63 - 3.1/688=9, 1.8/685=8, 4.6/125=7, 3.0/1949=6...(31) HG LEU 62 + H LEU 345 OK 18 78 - 23 - 3.0/685=2, 667/4.6=2, ~146=1, 2281/4.0=1...(9) HG LEU 62 + H LEU 45 OK 18 78 - 23 - 3.0/685=2, 667/4.6=2, ~146=1, 2281/4.0=1...(10) QB ALA 42 + H LEU 45 OK 16 63 - 26 - 7.8=9, 5.9/124=4, 2.1/680=4, 4.9/680=3...(7) QB ALA 42 + H LEU 345 OK 13 63 - 21 - 2.1/680=4, 4.9/680=4, 5.9/124=3, 5.0/130=3...(7) QB ALA 115 - H LEU 345 lone 5 97 - 5 - QB ALA 115 - H LEU 45 lone 4 97 - 5 - QB ALA 55 - H LEU 345 lone 3 87 - 3 - QB ALA 55 - H LEU 45 lone 3 87 - 3 - ?HB3 LEU 73 - H LEU 345 lone 0 75 - 1 - ?HB3 LEU 73 - H LEU 45 lone 0 75 - 1 - Peak 688 from n15no.peaks (0.83, 8.11, 117.62 ppm; 3.78 A): 4 out of 6 assignments used, quality = 0.95: QD1 LEU 45 + H LEU 45 OK 79 96 - 83 - 4.5=60, 2.1/1949=10, 3.1/687=9, 3.1/685=9...(18) QD1 LEU 45 + H LEU 345 OK 66 96 - 69 - 2.1/1949=9, 1950=9, 3.1/687=7, 5.0/125=7...(31) QD1 LEU 89 + H LEU 345 OK 16 90 - 17 - 1947/4.0=2, 3195=2, 2.1/690=2, 1938/4.9=2...(6) QD1 LEU 89 + H LEU 45 OK 15 90 - 17 - 1947/4.0=2, 3195=2, 2.1/690=2, 749/2.9=2...(6) ?HB3 LEU 73 - H LEU 345 lone 1 99 - 1 - ?HB3 LEU 73 - H LEU 45 lone 1 99 - 1 - Peak 690 from n15no.peaks (0.76, 8.11, 117.62 ppm; 3.88 A): 10 out of 12 assignments used, quality = 0.93: QD2 LEU 45 + H LEU 45 OK 56 65 - 86 - 4.5=65, 2.1/688=16, 2.1/1949=10, 3.1/687=10...(16) QD2 LEU 45 + H LEU 345 OK 45 65 - 69 - 2.1/688=13, 2.1/1949=9, 3.1/687=8, 5.0/125=7...(29) QD1 LEU 65 + H LEU 345 OK 19 100 - 19 - 2361/4.6=3, 671/4.6=2, 2.1/2407=1, 2399=1...(6) QD1 LEU 65 + H LEU 45 OK 19 100 - 19 - 2361/4.6=3, 671/4.6=2, 2400/7.0=1, 2.1/2407=1...(6) QD2 LEU 89 + H LEU 345 OK 14 85 - 17 - 2.1/688=3, 1946/4.0=2, 3197=2, 750/3.0=1...(6) QD1 LEU 87 + H LEU 345 OK 14 89 - 16 - 3123/3.0=2, 3.9/130=2, 4.6/125=2, ~3124=1...(8) QD2 LEU 89 + H LEU 45 OK 14 85 - 17 - 2.1/688=3, 1946/4.0=2, 3197=2, 750/2.9=1 QD1 LEU 87 + H LEU 45 OK 14 89 - 15 - 3123/2.9=2, 3.9/130=2, 4.6/125=2, ~3124=1...(8) QD1 LEU 84 + H LEU 345 OK 12 89 - 14 - 816/3.0=2, 2.3/685=1, 2997/4.6=1, 1946/4.0=1 QD1 LEU 84 + H LEU 45 OK 12 89 - 14 - 816/2.9=2, 2.3/685=1, 2997/4.6=1 ?HB3 LEU 73 - H LEU 345 lone 4 96 - 4 - ?HB3 LEU 73 - H LEU 45 lone 4 96 - 4 - Peak 691 from n15no.peaks (0.37, 8.11, 117.62 ppm; 4.52 A): 0 out of 2 assignments used, low quality = 0.10: ?HB3 LEU 73 - H LEU 345 OK 10 52 - 20 - 717/4.6=17, 717/124=3 ?HB3 LEU 73 - H LEU 45 poor 9 52 - 18 - 717/4.6=16, 717/122=2 Peak 692 from n15no.peaks (-0.74, 8.11, 117.62 ppm; 4.98 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + H LEU 45 OK 98 100 - 99 - 5.0=98, 4.8/124=13, 7.7/688=6, 7.9/125=5...(16) HG3 ARG 44 + H LEU 345 OK 82 100 - 83 - 1153/3.6=16, 1829/5.0=12, 1815/4.6=11, 4.8/124=11...(26) Peak 693 from n15no.peaks (4.89, 7.86, 120.30 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.75: HA TRP 72 + H ALA 343 OK 51 99 - 51 - 1632/2.9=24, ~1630=8, ~2635=6, ~2633=6...(11) HA TRP 72 + H ALA 43 OK 50 99 - 50 - 1632/2.9=23, ~1630=7, ~2635=6, ~2633=5...(11) Peak 694 from n15no.peaks (3.24, 7.86, 120.30 ppm; 5.39 A): 8 out of 14 assignments used, quality = 0.85: HA LEU 73 + H ALA 343 OK 29 100 - 29 - 5.4/693=13, 1580/3.0=3, ~1633=3, 6.0/695=2...(10) HA LEU 73 + H ALA 43 OK 28 100 - 28 - 5.4/693=12, 1580/2.9=3, ~1633=2, 6.0/695=2...(10) QD ARG 46 + H ALA 43 OK 22 90 - 25 - ~1627=5, 1580/2.9=4, ~1584=4, 682/7.9=3...(9) QD ARG 46 + H ALA 343 OK 22 90 - 25 - 1580/3.0=5, ~1627=5, ~1584=5, 682/8.0=3...(9) HB2 PHE 50 + H ALA 343 OK 20 81 - 25 - 6.0/740=5, ~2008=3, 2012/2.9=3, ~278=3...(11) HB2 PHE 50 + H ALA 43 OK 19 81 - 23 - 6.0/740=5, ~2008=3, 2012/2.9=3, ~278=3...(10) HD3 PRO 97 + H ALA 343 OK 14 100 - 14 - 1580/3.0=2, 1580/3.6=2, ~3394=1, 1797/3.6=1 HD3 PRO 97 + H ALA 43 OK 14 100 - 14 - 1580/2.9=2, 1580/3.6=2, ~3394=1, 1797/3.6=1 QD ARG 103 - H ALA 343 lone 5 99 - 5 - QD ARG 103 - H ALA 43 lone 5 99 - 5 - HD2 ARG 70 - H ALA 343 lone 4 97 - 4 - HD2 ARG 70 - H ALA 43 lone 4 97 - 4 - QD ARG 124 - H ALA 343 lone 2 89 - 2 - QD ARG 124 - H ALA 43 lone 2 89 - 2 - Peak 695 from n15no.peaks (2.74, 7.86, 120.30 ppm; 4.60 A): 4 out of 10 assignments used, quality = 0.96: HA ARG 44 + H ALA 43 OK 71 100 - 71 - 6.5=36, 2.9/121=17, 4.5/1654=15, ~1655=9...(13) HA ARG 44 + H ALA 343 OK 59 100 - 59 - 2.9/121=11, 1845/4.6=7, 1629/2.9=7, 1153/7.7=5...(23) QB PRO 40 + H ALA 43 OK 47 100 - 47 - 2.2/740=15, 4.8/129=9, ~1631=8, 7.1/698=7...(10) QB PRO 40 + H ALA 343 OK 37 100 - 37 - 2.2/740=10, ~1631=7, 4.8/129=6, 1629/2.9=4...(8) HB3 TRP 72 - H ALA 343 OK 30 65 - 46 - 3.0/693=14, ~1632=10, ~1630=9, 1629/2.9=7...(8) HB3 TRP 72 - H ALA 43 OK 30 65 - 45 - 3.0/693=14, ~1632=10, ~1630=8, 1629/2.9=7...(8) HG2 GLN 64 - H ALA 343 lone 7 97 - 7 - HG2 GLN 64 - H ALA 43 lone 7 97 - 7 - HB3 ASP 120 - H ALA 343 lone 4 89 - 4 - HB3 ASP 120 - H ALA 43 lone 4 89 - 4 - Peak 696 from n15no.peaks (2.42, 7.86, 120.30 ppm; 5.02 A): 0 out of 22 assignments used, low quality = 0.41: HG2 GLU 81 - H ALA 343 OK 14 100 - 14 - 1.8/2914=2, 2911=1, 4.0/2916=1, 3.0/2919=1...(7) HG2 GLU 81 - H ALA 43 OK 14 100 - 14 - 1.8/2914=2, 2911=1, 4.0/2916=1, 3.0/2919=1...(6) HG3 GLN 71 - H ALA 343 OK 11 57 - 19 - 6.8/693=8, ~1628=3, 1.8/2623=2, 7.9/695=1 HG3 GLN 71 - H ALA 43 OK 10 57 - 18 - 6.8/693=8, ~1628=3, 1.8/2623=2, 7.9/695=1 HG2 GLU 85 - H ALA 343 poor 10 60 - 16 - 1.8/3037=3, 2.5/3042=2, ~1628=2, 3.7/3044=2 HG2 GLU 85 - H ALA 43 poor 10 60 - 16 - 1.8/3037=3, 2.5/3042=2, ~1628=2, 3.7/3044=2 QG GLN 82 - H ALA 343 lone 6 68 - 9 - QG GLN 82 - H ALA 43 lone 6 68 - 9 - QG GLN 107 - H ALA 343 lone 5 85 - 6 - 3625=1, 2.1/3622=1 QG GLN 107 - H ALA 43 lone 5 85 - 6 - 3625=1, 2.1/3622=1 HG2 GLU 114 - H ALA 343 lone 4 60 - 7 - 3867/7.0=1 HG2 GLU 114 - H ALA 43 lone 4 60 - 6 - 3867/6.9=1 HG2 GLU 60 - H ALA 343 lone 3 95 - 3 - HG2 GLU 60 - H ALA 43 lone 3 95 - 3 - HB2 PRO 98 - H ALA 343 lone 2 83 - 2 - HB2 PRO 98 - H ALA 43 lone 2 83 - 2 - QG GLN 105 - H ALA 343 lone 1 85 - 2 - QG GLN 105 - H ALA 43 lone 1 85 - 2 - HB2 PRO 58 - H ALA 343 lone 1 68 - 2 - HB2 PRO 58 - H ALA 43 lone 1 68 - 2 - HG3 GLN 59 - H ALA 343 lone 1 57 - 1 - HG3 GLN 59 - H ALA 43 lone 1 57 - 1 - Peak 697 from n15no.peaks (1.61, 7.86, 120.30 ppm; 3.08 A): 1 out of 16 assignments used, quality = 1.00: QB ALA 43 + H ALA 43 OK 100 100 - 100 - 2.9=100 QB ALA 43 - H ALA 343 OK 31 100 - 31 - 1654=6, 3.5/121=4, 2.1/699=3, 37/3.0=3...(13) HG LEU 45 - H ALA 43 OK 23 99 - 23 - 8.9/1654=4, ~1581=3, ~1948=2, 36/2.9=2...(11) HG LEU 45 - H ALA 343 OK 21 99 - 21 - ~1581=3, 36/3.0=2, ~1948=2, ~1868=2...(10) HG2 LYS 80 - H ALA 343 lone 5 93 - 5 - ~1626=1 QB ALA 95 - H ALA 343 lone 5 100 - 4 - HG2 LYS 80 - H ALA 43 lone 4 93 - 5 - ~1626=1 QB ALA 95 - H ALA 43 lone 4 100 - 4 - QG ARG 66 - H ALA 343 lone 4 89 - 4 - ~1626=1 QG ARG 66 - H ALA 43 lone 3 89 - 4 - ~1626=1 QG ARG 74 - H ALA 343 lone 3 78 - 4 - QG ARG 74 - H ALA 43 lone 2 78 - 3 - QG ARG 48 - H ALA 343 lone 2 97 - 2 - QG ARG 48 - H ALA 43 lone 1 97 - 1 - ?HB3 LEU 73 - H ALA 343 lone 0 47 - 0 - ?HB3 LEU 73 - H ALA 43 lone 0 47 - 0 - Peak 698 from n15no.peaks (1.46, 7.86, 120.30 ppm; 3.14 A): 4 out of 10 assignments used, quality = 0.80: QB ALA 42 + H ALA 43 OK 66 83 - 80 - 3.6=68, 700/4.7=9, 2.1/699=9, 4.6/1654=6...(12) QB ALA 42 + H ALA 343 OK 17 83 - 21 - 2.1/699=2, 5.0/129=2, 1792=2, 4.6/697=2...(9) HB3 LEU 118 + H ALA 343 OK 15 100 - 15 - 3908=3, 1.8/3906=3, 3.0/1856=1, 3.0/3912=1 HB3 LEU 118 + H ALA 43 OK 15 100 - 15 - 3908=3, 1.8/3906=3, 3.0/1856=1, 3.0/3912=1 HG3 ARG 78 - H ALA 343 lone 3 90 - 3 - 2834/4.6=1 HG3 ARG 78 - H ALA 43 lone 3 90 - 3 - 2834/4.7=1 QB ALA 102 - H ALA 343 lone 1 89 - 1 - QB ALA 102 - H ALA 43 lone 1 89 - 1 - ?HB3 LEU 73 - H ALA 343 lone 0 68 - 1 - ?HB3 LEU 73 - H ALA 43 lone 0 68 - 1 - Peak 699 from n15no.peaks (4.04, 7.86, 120.30 ppm; 3.24 A): 2 out of 12 assignments used, quality = 1.00: HA ALA 43 + H ALA 43 OK 100 100 - 100 - 2.9=100 HA ALA 42 + H ALA 43 OK 76 90 - 84 - 3.6=75, 2.1/698=18, 5.0/1654=6, 5.4/129=3...(10) HA ALA 43 - H ALA 343 OK 28 100 - 28 - 2.1/697=5, 3.6/121=5, 37/2.9=3, 1577=3...(13) HA ALA 42 - H ALA 343 OK 21 90 - 23 - 2.1/698=5, 37/2.9=2, 5.4/129=2, 1577=2...(9) HA3 GLY 39 - H ALA 43 OK 11 85 - 13 - 4.8/740=4, 1504/3.6=3, 8.0/129=1, 5.5/695=1 HA3 GLY 39 - H ALA 343 poor 9 85 - 11 - 1504/3.6=3, 4.8/740=3, 5.5/695=1, 37/2.9=1 HA LEU 96 - H ALA 343 lone 3 76 - 3 - HA LEU 68 - H ALA 343 lone 3 73 - 3 - HA LEU 96 - H ALA 43 lone 3 76 - 3 - HA LEU 68 - H ALA 43 lone 2 73 - 3 - HA GLU 90 - H ALA 343 lone 2 99 - 2 - HA GLU 90 - H ALA 43 lone 1 99 - 1 - Peak 700 from n15no.peaks (1.46, 7.88, 121.03 ppm; 2.78 A): 2 out of 12 assignments used, quality = 0.86: QB ALA 42 + H ALA 42 OK 83 95 - 88 - 2.9=85, 698/4.7=5, ~1792=3, 5.6/701=2...(8) QB ALA 42 + H ALA 342 OK 17 95 - 19 - 1792=5, 2.1/580=2, 32/2.9=2, 5.0/120=2...(7) HB3 LEU 118 - H ALA 342 lone 7 97 - 7 - 3908=1, 698/4.6=1, 1.8/3906=1 HB3 LEU 118 - H ALA 42 lone 7 97 - 7 - 3908=1, 698/4.7=1, 1.8/3906=1 QB ALA 102 - H ALA 342 lone 2 97 - 2 - QB ALA 102 - H ALA 42 lone 2 97 - 2 - QB ALA 55 - H ALA 342 lone 1 76 - 1 - QB ALA 55 - H ALA 42 lone 1 76 - 1 - HG3 ARG 78 - H ALA 42 lone 1 76 - 1 - HG3 ARG 78 - H ALA 342 lone 1 76 - 1 - ?HB3 LEU 73 - H ALA 342 lone 0 69 - 0 - ?HB3 LEU 73 - H ALA 42 lone 0 69 - 0 - Peak 701 from n15no.peaks (1.80, 7.88, 121.03 ppm; 3.62 A): 2 out of 24 assignments used, quality = 0.69: HB3 GLU 41 + H ALA 42 OK 58 100 - 58 - 4.6=49, 5.6/700=9, 733/4.6=4, 5.8/702=2 HB3 GLU 41 + H ALA 342 OK 26 100 - 26 - 21/3.6=6, 3.0/120=5, 25/4.6=4, 1571/5.0=3...(8) HB3 GLU 53 - H ALA 342 lone 7 98 - 7 - 4.7/579=2, 3.0/3903=2, 3.9/579=2 HB3 GLU 53 - H ALA 42 lone 6 98 - 7 - 4.7/579=2, 3.0/3903=2, 3.9/579=2 HG LEU 84 - H ALA 342 lone 6 85 - 7 - 3021=1, 2.1/3024=1 HG LEU 84 - H ALA 42 lone 6 85 - 7 - 3021=1, 2.1/3024=1 HB3 ARG 74 - H ALA 342 lone 4 100 - 4 - HG LEU 87 - H ALA 342 lone 4 98 - 4 - HB ILE 100 - H ALA 342 lone 4 92 - 4 - HG LEU 87 - H ALA 42 lone 4 98 - 4 - HB ILE 100 - H ALA 42 lone 3 92 - 4 - HB3 ARG 74 - H ALA 42 lone 3 100 - 3 - QE MET 83 - H ALA 342 lone 3 68 - 4 - HG LEU 86 - H ALA 342 lone 3 99 - 3 - HG LEU 86 - H ALA 42 lone 3 99 - 3 - QE MET 83 - H ALA 42 lone 3 68 - 4 - HB3 ARG 124 - H ALA 342 lone 1 100 - 1 - HB3 ARG 124 - H ALA 42 lone 1 100 - 1 - QB ARG 48 - H ALA 42 lone 1 89 - 1 - QB ARG 48 - H ALA 342 lone 1 89 - 1 - HG3 PRO 112 - H ALA 342 lone 1 78 - 1 - HG3 PRO 112 - H ALA 42 lone 1 78 - 1 - HG2 ARG 123 - H ALA 342 lone 0 78 - 0 - HG2 ARG 123 - H ALA 42 lone 0 78 - 0 - Peak 702 from n15no.peaks (2.75, 7.88, 121.03 ppm; 5.14 A): 6 out of 10 assignments used, quality = 0.94: QB PRO 40 + H ALA 42 OK 63 95 - 67 - 6.4=51, 7.1/700=13, 5.8/701=10, 695/4.7=4...(6) QB PRO 40 + H ALA 342 OK 44 95 - 47 - 1568/4.6=8, 14/6.8=8, 4.8/120=7, 1538/7.4=5...(15) HA ARG 44 + H ALA 42 OK 44 90 - 48 - 2.9/579=15, 7.4/700=11, 4.5/1654=7, 695/4.7=6...(11) HA ARG 44 + H ALA 342 OK 34 90 - 38 - 2.9/579=10, 695/4.6=5, 1629/5.8=4, 1845/8.0=3...(14) HB3 TRP 72 + H ALA 342 OK 15 93 - 16 - 2633/5.8=6, 695/4.6=3, 2643/8.0=2, 730/4.6=2 HB3 TRP 72 + H ALA 42 OK 15 93 - 16 - 2633/5.8=5, 695/4.7=3, 2643/7.8=2, 730/4.6=1 HD3 ARG 78 - H ALA 342 lone 4 76 - 5 - 2812/8.1=1 HD3 ARG 78 - H ALA 42 lone 4 76 - 5 - 2812/8.4=1 HG2 GLN 64 - H ALA 342 lone 3 76 - 5 - HG2 GLN 64 - H ALA 42 lone 3 76 - 4 - Peak 703 from n15no.peaks (2.76, 8.43, 123.79 ppm; 3.83 A): 4 out of 20 assignments used, quality = 0.92: HA ARG 44 + H ARG 44 OK 73 73 - 100 - 2.9=100 HA ARG 44 + H ARG 344 OK 51 73 - 69 - 3.6/124=9, 3.0/710=8, 3.0/708=7, 3.9/707=7...(27) HB3 TRP 72 + H ARG 344 OK 24 99 - 24 - 3.8/54=8, 2633/3.6=6, 2643=2, 1812/4.1=1 QB TYR 52 + H GLU 54 OK 23 47 - 49 - 6.4=22, ~2184=7, 5.0/721=6, 2.1/61=5...(14) HB3 TRP 72 - H ARG 44 OK 23 99 - 23 - 3.8/54=7, 2633/3.5=5, 2643=2, 1812/4.0=1 QB PRO 40 - H ARG 44 OK 19 81 - 24 - 4.8/128=4, 6.4/579=3, 1629/3.5=3, 2.2/2177=2...(6) QB PRO 40 - H ARG 344 OK 17 81 - 21 - 4.8/128=4, 1629/3.6=2, 6.4/579=2, 2.2/2177=2...(6) QB TYR 52 - H GLU 354 OK 17 47 - 37 - ~2184=7, 2.1/61=4, 2.5/2073=3, 3.9/59=3...(16) HA ARG 44 - H GLU 354 OK 10 53 - 19 - 1845=2, 3.0/1841=2, 3.6/124=2, 3.0/1849=2...(8) HA ARG 44 - H GLU 54 OK 10 53 - 19 - 3.0/1841=2, 1845=2, 3.6/124=2, 3.0/1849=2...(8) QB PRO 40 - H GLU 354 poor 6 60 - 10 - 2.2/2177=1, 4.8/128=1, 6.4/579=1 QB PRO 40 - H GLU 54 poor 6 60 - 10 - 2.2/2177=1, 4.8/128=1 HD3 ARG 78 - H ARG 344 lone 5 92 - 6 - 3.0/2834=3 HD3 ARG 78 - H ARG 44 lone 5 92 - 6 - 3.0/2834=3 HD3 ARG 78 - H GLU 354 lone 4 70 - 6 - 3.0/2834=2, 3899/3.6=1 HD3 ARG 78 - H GLU 54 lone 4 70 - 6 - 3.0/2834=2, 3899/3.6=1 HB3 TRP 72 - H GLU 54 lone 3 80 - 4 - 3.8/54=1 HB3 TRP 72 - H GLU 354 lone 3 80 - 4 - 3.8/54=1 QB TYR 52 - H ARG 344 lone 3 65 - 5 - 2059/3.6=1 QB TYR 52 - H ARG 44 lone 3 65 - 5 - 2059/3.5=1 Peak 705 from n15no.peaks (3.19, 8.43, 123.79 ppm; 5.27 A): 2 out of 16 assignments used, quality = 0.99: HD2 ARG 44 + H ARG 44 OK 90 100 - 90 - 6.1=64, 3.0/707=17, 3.9/710=15, 3.0/709=15...(15) HD2 ARG 44 + H ARG 344 OK 86 100 - 86 - 3.0/707=15, 1.8/706=13, 1817/4.9=13, 3.0/709=12...(23) QD ARG 74 - H ARG 344 OK 20 98 - 21 - 7.8/717=4, 2668/7.8=3, 1150/3.0=2, 1808/4.1=2...(7) QD ARG 74 - H ARG 44 OK 19 98 - 19 - 7.8/717=4, 2668/8.0=3, 1150/2.9=2, 1808/4.0=2...(7) HD2 ARG 44 - H GLU 354 OK 19 82 - 23 - 3.9/1841=3, 3.9/1849=3, 3.0/707=3, 1.8/1834=3...(8) HD2 ARG 44 - H GLU 54 OK 18 82 - 22 - 3.9/1841=3, 3.9/1849=3, 3.0/707=3, 1.8/1834=3...(8) HD3 PRO 75 - H ARG 344 OK 15 99 - 15 - 7.5/717=5, 1150/3.0=2, 1828/4.9=1, 1808/4.1=1...(6) HD3 PRO 75 - H ARG 44 OK 14 99 - 14 - 7.5/717=4, 1150/2.9=1, 1828/4.8=1, 1808/4.0=1 HD3 ARG 70 - H ARG 344 poor 10 78 - 13 - 2598/6.7=4, 1828/4.9=2, 1150/3.0=2, 1803/6.4=1 HD3 ARG 70 - H ARG 44 poor 9 78 - 12 - 2598/6.9=4, 1828/4.8=2, 1150/2.9=2, 1803/6.1=1 HD3 PRO 75 - H GLU 354 lone 3 79 - 4 - HD3 PRO 75 - H GLU 54 lone 3 79 - 3 - QD ARG 74 - H GLU 54 lone 3 78 - 3 - QD ARG 74 - H GLU 354 lone 3 78 - 3 - HD3 ARG 70 - H GLU 354 lone 2 58 - 3 - 2591/3.6=1 HD3 ARG 70 - H GLU 54 lone 2 58 - 3 - 2591/3.6=1 Peak 706 from n15no.peaks (2.63, 8.43, 123.79 ppm; 4.72 A): 3 out of 16 assignments used, quality = 0.93: HD3 ARG 44 + H ARG 44 OK 70 87 - 81 - 6.1=46, 3.0/707=14, 3.9/710=13, 3.0/709=12...(11) HD3 ARG 44 + H ARG 344 OK 69 87 - 80 - 3.0/707=13, 3.0/709=10, 3.9/710=9, 1802/4.9=9...(23) HB3 PHE 50 + H ARG 344 OK 24 96 - 25 - 2011/4.9=4, 1149/3.0=3, 2008/3.6=3, ~1810=3...(10) HB3 PHE 50 - H ARG 44 OK 23 96 - 24 - 2011/4.8=4, 1149/2.9=3, 2008/3.5=3, ~1810=3...(10) HD3 ARG 44 - H GLU 354 OK 14 65 - 21 - 3.9/1841=3, 3.0/707=3, 3.9/1849=3, 1834=2...(10) HD3 ARG 44 - H GLU 54 OK 14 65 - 21 - 3.9/1841=3, 3.0/707=3, 3.9/1849=3, 1834=2...(10) HB2 CYS 69 - H ARG 344 lone 5 71 - 7 - 1149/3.0=1 HB2 CYS 69 - H ARG 44 lone 5 71 - 7 - 1149/2.9=1 HB3 PHE 50 - H GLU 54 lone 4 75 - 5 - 8.4/2067=1 HB3 PHE 50 - H GLU 354 lone 4 75 - 5 - 8.4/2067=1 HB3 ASP 37 - H ARG 44 lone 2 95 - 2 - HB3 ASP 37 - H ARG 344 lone 2 95 - 2 - HB3 ASP 37 - H GLU 354 lone 1 73 - 1 - HB3 ASP 37 - H GLU 54 lone 1 73 - 1 - HB2 CYS 69 - H GLU 54 lone 1 51 - 1 - HB2 CYS 69 - H GLU 354 lone 1 51 - 1 - Peak 707 from n15no.peaks (-0.74, 8.43, 123.79 ppm; 4.80 A): 2 out of 4 assignments used, quality = 1.00: HG3 ARG 44 + H ARG 44 OK 99 100 - 99 - 4.8=98, 2.9/710=16, 1.8/709=15, 2.9/708=14...(19) HG3 ARG 44 + H ARG 344 OK 90 100 - 90 - 1153/3.0=16, 1.8/709=13, 2.9/710=12, 1829/4.9=11...(30) HG3 ARG 44 - H GLU 354 OK 18 81 - 22 - 2.9/1841=3, 2.9/1849=3, 3.9/1845=3, 1.8/709=2...(8) HG3 ARG 44 - H GLU 54 OK 18 81 - 22 - 2.9/1841=3, 2.9/1849=3, 3.9/1845=3, 1.8/709=2...(8) Peak 708 from n15no.peaks (0.30, 8.43, 123.79 ppm; 3.97 A): 2 out of 16 assignments used, quality = 0.99: HB3 ARG 44 + H ARG 44 OK 98 100 - 98 - 4.0=95, 1.8/710=15, 2.9/707=10, 2.9/709=9...(11) HB3 ARG 44 + H ARG 344 OK 74 100 - 74 - 1.8/710=11, 2.9/707=9, 1849=9, 2.9/709=7...(24) QD1 LEU 73 - H ARG 344 OK 19 92 - 21 - 3.1/717=8, 1151/3.0=2, 8.3/54=2, 1806/4.1=1 QD1 LEU 73 - H ARG 44 OK 18 92 - 20 - 3.1/717=8, 1151/2.9=2, 8.3/54=2, 1806/4.0=1 HB3 ARG 44 - H GLU 354 OK 15 82 - 19 - 1.8/1841=3, 1849=3, 3.0/1845=2, 2.9/707=2...(8) HB3 ARG 44 - H GLU 54 OK 15 82 - 18 - 1.8/1841=3, 1849=3, 3.0/1845=2, 2.9/707=2...(8) QD2 LEU 62 - H ARG 344 OK 14 97 - 14 - 1151/3.0=2, 1806/4.1=2, 2315/6.7=1, 4.4/122=1...(6) QD2 LEU 62 - H ARG 44 OK 14 97 - 14 - 1151/2.9=2, 1806/4.0=2, 2315/6.9=1, 4.4/122=1...(6) QD1 LEU 73 - H GLU 354 lone 2 70 - 3 - 3.1/717=1 QD1 LEU 73 - H GLU 54 lone 2 70 - 3 - 3.1/717=1 QD2 LEU 62 - H GLU 354 lone 2 77 - 2 - QD2 LEU 62 - H GLU 54 lone 1 77 - 2 - ?HB3 LEU 73 - H ARG 344 lone 1 41 - 3 - ?HB3 LEU 73 - H ARG 44 lone 1 41 - 2 - ?HB3 LEU 73 - H GLU 354 lone 0 29 - 1 - ?HB3 LEU 73 - H GLU 54 lone 0 29 - 1 - Peak 709 from n15no.peaks (0.62, 8.43, 123.79 ppm; 4.78 A): 2 out of 12 assignments used, quality = 0.95: HG2 ARG 44 + H ARG 44 OK 82 83 - 99 - 4.8=97, 1.8/707=17, 2.9/710=16, 2.9/708=14...(13) HG2 ARG 44 + H ARG 344 OK 70 83 - 84 - 1.8/707=16, ~1153=12, 2.9/710=11, 2.9/708=11...(26) QD2 LEU 65 - H ARG 344 OK 15 68 - 22 - 1154/3.0=4, 2374/4.1=4, 1822/4.9=3, 1800/6.4=2...(7) QD2 LEU 65 - H ARG 44 OK 14 68 - 21 - 1154/2.9=4, 2374/4.0=3, 1822/4.8=3, 1800/6.1=3...(7) HG2 ARG 44 - H GLU 354 OK 13 62 - 21 - 2.9/1841=3, 1.8/707=3, 2.9/1849=3, 3.9/1845=3...(8) HG2 ARG 44 - H GLU 54 OK 13 62 - 21 - 2.9/1841=3, 1.8/707=3, 2.9/1849=3, 3.9/1845=3...(8) ?HB3 LEU 73 - H ARG 344 lone 2 86 - 3 - ?HB3 LEU 73 - H ARG 44 lone 2 86 - 2 - QD2 LEU 65 - H GLU 354 lone 1 49 - 3 - QD2 LEU 65 - H GLU 54 lone 1 49 - 3 - ?HB3 LEU 73 - H GLU 54 lone 1 64 - 1 - ?HB3 LEU 73 - H GLU 354 lone 1 64 - 1 - Peak 710 from n15no.peaks (1.48, 8.43, 123.79 ppm; 3.72 A): 2 out of 20 assignments used, quality = 0.89: HB2 ARG 44 + H ARG 44 OK 75 85 - 88 - 4.0=78, 1.8/708=12, 2.9/707=9, 2.9/709=8...(10) HB2 ARG 44 + H ARG 344 OK 55 85 - 65 - 1.8/708=9, 2.9/707=8, 1841=6, 2.9/709=6...(23) HB2 ARG 44 - H GLU 354 poor 10 63 - 15 - 1.8/1849=2, 3.0/1845=2, 1841=2, 2.9/707=2...(8) HB2 ARG 44 - H GLU 54 poor 10 63 - 15 - 1.8/1849=2, 1841=2, 3.0/1845=2, 2.9/707=2...(8) HG3 ARG 78 - H ARG 344 lone 7 100 - 7 - 2834=3 HB3 LYS 80 - H ARG 344 lone 7 92 - 8 - 2887/3.6=1, 1152/3.0=1 HG3 ARG 78 - H ARG 44 lone 7 100 - 7 - 2834=3 HB3 LYS 80 - H ARG 44 lone 7 92 - 7 - 2887/3.5=1, 2849/7.0=1 HG3 ARG 78 - H GLU 354 lone 7 81 - 8 - 2834/4.6=3, 2834=2 HG3 ARG 78 - H GLU 54 lone 6 81 - 8 - 2834/4.5=3, 2834=2 HB3 LEU 118 - H ARG 344 lone 4 89 - 4 - 3908/4.6=2 HB3 LEU 118 - H ARG 44 lone 4 89 - 4 - 3908/4.7=2 HB3 LEU 118 - H GLU 54 lone 1 67 - 2 - HB3 LEU 118 - H GLU 354 lone 1 67 - 1 - HB3 LYS 80 - H GLU 354 lone 1 70 - 1 - HB3 LYS 80 - H GLU 54 lone 1 70 - 1 - ?HB3 LEU 73 - H ARG 344 lone 0 65 - 1 - ?HB3 LEU 73 - H ARG 44 lone 0 65 - 1 - ?HB3 LEU 73 - H GLU 54 lone 0 47 - 0 - ?HB3 LEU 73 - H GLU 354 lone 0 47 - 0 - Peak 711 from n15no.peaks (3.83, 8.44, 123.96 ppm; 4.06 A): 2 out of 56 assignments used, quality = 1.00: HA GLU 54 + H GLU 54 OK 100 100 - 100 - 3.0=100 HA GLU 54 + H GLU 354 OK 63 100 - 63 - 2187=8, 100/3.3=8, 2.5/713=7, 101/4.2=5...(33) HD3 PRO 58 - H GLU 54 OK 42 96 - 44 - 2.3/2167=7, 2161/6.4=5, 2.3/2177=4, 4.8/159=4...(20) HD3 PRO 58 - H GLU 354 OK 40 96 - 42 - 2.3/2167=7, 4.8/159=4, 2.3/2177=4, 2161/7.5=4...(18) HD2 PRO 97 - H GLU 54 OK 27 98 - 27 - 3426/6.4=5, 3423/8.2=3, 1.8/712=3, 102/3.2=2...(6) HD2 PRO 97 - H GLU 354 OK 23 98 - 24 - 3426/7.5=4, 1.8/712=2, 102/3.3=2, 3.0/713=1...(6) HD3 PRO 98 - H GLU 54 OK 14 99 - 14 - 5.5/712=1, 3.8/713=1, 1552/6.4=1, 2.3/2167=1...(6) HD3 PRO 98 - H GLU 354 OK 14 99 - 14 - 1552/6.3=1, 3.8/713=1, 2.3/2167=1, 5.5/712=1 HD2 PRO 40 - H GLU 354 OK 10 87 - 11 - 2.3/2177=2 HD2 PRO 40 - H GLU 54 poor 10 87 - 11 - 2.3/2177=2 HD2 PRO 40 - H ARG 44 poor 8 65 - 12 - 2.3/2177=2, 8.4/579=2, 7.2/160=2, 2.9/703=1 HD2 PRO 40 - H ARG 344 lone 6 65 - 10 - 2.3/2177=2, 7.2/160=2, 8.4/579=1, 2.9/703=1 HA ARG 48 - H ARG 344 lone 6 80 - 7 - ~745=3, 1176/3.6=1 HA ARG 48 - H GLU 354 lone 5 99 - 5 - HA ARG 48 - H GLU 54 lone 5 99 - 5 - HA ARG 48 - H ARG 44 lone 5 80 - 6 - ~745=3 HA GLU 54 - H ARG 344 lone 5 81 - 6 - ~1845=1 HA GLU 54 - H ARG 44 lone 5 81 - 6 - ~1845=1 HA GLU 81 - H GLU 354 lone 4 99 - 4 - HA GLU 81 - H GLU 54 lone 4 99 - 4 - HA3 GLY 110 - H GLU 354 lone 3 99 - 3 - HA3 GLY 110 - H GLU 54 lone 3 99 - 3 - HD2 PRO 126 - H GLU 354 lone 3 100 - 3 - HD2 PRO 126 - H GLU 54 lone 3 100 - 3 - HA GLU 81 - H ARG 344 lone 2 80 - 3 - HA GLU 81 - H ARG 44 lone 2 80 - 3 - HD2 PRO 97 - H ARG 344 lone 2 78 - 3 - HD2 PRO 97 - H ARG 44 lone 2 78 - 3 - HD3 PRO 58 - H ARG 344 lone 2 75 - 3 - HD3 PRO 58 - H ARG 44 lone 2 75 - 3 - HD3 PRO 112 - H GLU 54 lone 2 81 - 2 - HD3 PRO 112 - H GLU 354 lone 2 81 - 2 - HD3 PRO 98 - H ARG 44 lone 2 79 - 2 - HD3 PRO 98 - H ARG 344 lone 2 79 - 2 - HA3 GLY 110 - H ARG 44 lone 1 79 - 2 - HA3 GLY 110 - H ARG 344 lone 1 79 - 2 - HA ARG 66 - H ARG 344 lone 1 47 - 3 - HA ARG 66 - H GLU 54 lone 1 65 - 2 - HA ARG 66 - H ARG 44 lone 1 47 - 3 - HA ARG 66 - H GLU 354 lone 1 65 - 2 - HA GLU 113 - H GLU 54 lone 1 60 - 2 - HA GLU 113 - H GLU 354 lone 1 60 - 2 - QA GLY 128 - H GLU 354 lone 1 97 - 1 - QA GLY 128 - H GLU 54 lone 1 97 - 1 - HA VAL 104 - H GLU 54 lone 1 57 - 1 - HA VAL 104 - H GLU 354 lone 1 57 - 1 - HA GLU 113 - H ARG 344 lone 1 43 - 1 - HA GLU 113 - H ARG 44 lone 1 43 - 1 - HD2 PRO 126 - H ARG 44 lone 0 81 - 1 - HD2 PRO 126 - H ARG 344 lone 0 81 - 1 - HD3 PRO 112 - H ARG 44 lone 0 60 - 1 - HD3 PRO 112 - H ARG 344 lone 0 60 - 1 - QA GLY 128 - H ARG 44 lone 0 76 - 0 - QA GLY 128 - H ARG 344 lone 0 76 - 0 - HA VAL 104 - H ARG 344 lone 0 41 - 1 - HA VAL 104 - H ARG 44 lone 0 41 - 1 - Peak 712 from n15no.peaks (3.26, 8.44, 123.96 ppm; 4.85 A): 10 out of 28 assignments used, quality = 0.89: HD3 PRO 97 + H GLU 54 OK 25 76 - 33 - 3421/6.4=6, 3382/6.4=4, 3420/8.2=4, 1.8/711=3...(12) QD ARG 46 + H ARG 344 OK 23 81 - 29 - 5.2/127=6, 7.1/124=5, 1810/3.0=4, 1962/7.8=4...(8) HD3 PRO 97 + H GLU 354 OK 22 76 - 29 - 3421/7.5=5, 3382/6.3=4, 1.8/711=2, 3.0/713=2...(9) HB2 PHE 50 + H ARG 344 OK 21 82 - 25 - 2014/4.9=5, 1810/3.0=3, 2012/3.6=3, 1.8/706=3...(10) HB2 PHE 50 + H ARG 44 OK 20 82 - 25 - 2014/4.8=5, 1810/2.9=3, 2012/3.5=3, 1.8/706=3...(9) QD ARG 46 + H ARG 44 OK 20 81 - 24 - 5.2/127=7, 7.1/124=6, 1810/2.9=3, 1580/3.6=3...(6) HA LEU 73 + H ARG 344 OK 18 53 - 34 - 3.0/717=18, 7.6/54=5, 694/4.6=2, 1580/3.6=2...(8) HA LEU 73 + H ARG 44 OK 17 53 - 33 - 3.0/717=17, 7.6/54=5, 694/4.7=2, 1580/3.6=2...(8) HB2 PHE 47 + H ARG 344 OK 17 72 - 24 - ~1809=8, 1810/3.0=7, 7.1/127=4, 1630/3.6=2...(6) HB2 PHE 47 + H ARG 44 OK 17 72 - 23 - ~1809=7, 1810/2.9=7, 7.1/127=4, 1630/3.5=2 HB2 PHE 50 - H GLU 54 lone 9 100 - 9 - 8.4/2067=2, 241/6.4=1, 8.7/2073=1 HB2 PHE 50 - H GLU 354 lone 8 100 - 8 - 8.4/2067=2, 241/7.5=1 HA LEU 73 - H GLU 54 lone 6 73 - 8 - 3.0/717=2 HA LEU 73 - H GLU 354 lone 5 73 - 7 - 3.0/717=2 HD3 PRO 97 - H ARG 344 lone 5 55 - 9 - 1580/3.6=1, 694/4.6=1 HB2 PHE 47 - H GLU 54 lone 5 93 - 5 - 1976/6.4=2 HB2 PHE 47 - H GLU 354 lone 5 93 - 5 - 1976/6.3=2 HD3 PRO 97 - H ARG 44 lone 5 55 - 8 - 1580/3.6=1, 694/4.7=1 QD ARG 46 - H GLU 54 lone 4 100 - 4 - 7.1/124=1 QD ARG 46 - H GLU 354 lone 4 100 - 4 - 7.1/124=1 QD ARG 103 - H ARG 344 lone 2 70 - 3 - QD ARG 103 - H ARG 44 lone 2 70 - 3 - HD2 ARG 108 - H ARG 344 lone 2 75 - 3 - HD2 ARG 108 - H ARG 44 lone 2 75 - 3 - QD ARG 103 - H GLU 54 lone 2 92 - 2 - QD ARG 103 - H GLU 354 lone 2 92 - 2 - HD2 ARG 108 - H GLU 54 lone 1 96 - 1 - HD2 ARG 108 - H GLU 354 lone 1 96 - 1 - Peak 713 from n15no.peaks (2.01, 8.44, 123.96 ppm; 3.55 A): 2 out of 52 assignments used, quality = 1.00: QB GLU 54 + H GLU 54 OK 100 100 - 100 - 3.2=100 QB GLU 54 + H GLU 354 OK 48 100 - 48 - 100/3.0=7, 2194=6, 2.5/2187=4, 2.1/2192=4...(25) HB3 PRO 97 - H GLU 54 OK 11 83 - 13 - 3.0/712=2, 100/3.0=2, 3.0/711=1 HB3 PRO 97 - H GLU 354 poor 10 83 - 12 - 100/3.0=1, 3.0/712=1, 3.0/711=1 HB3 GLU 60 - H GLU 354 lone 6 97 - 6 - HB3 GLU 60 - H GLU 54 lone 5 97 - 5 - QB GLU 54 - H ARG 344 lone 4 82 - 4 - QB GLU 54 - H ARG 44 lone 4 82 - 4 - HG LEU 68 - H ARG 344 lone 4 51 - 7 - 1528/3.6=2, ~2507=1, ~2497=1 HG LEU 68 - H ARG 44 lone 3 51 - 7 - 1528/3.5=2, ~2507=1 HB3 PRO 98 - H GLU 54 lone 3 68 - 5 - HB3 PRO 98 - H GLU 354 lone 3 68 - 5 - HB2 GLU 81 - H GLU 354 lone 3 100 - 3 - HB2 GLU 81 - H GLU 54 lone 3 100 - 3 - QB GLN 82 - H ARG 344 lone 2 69 - 3 - ~1055=2 QB GLN 82 - H ARG 44 lone 2 69 - 3 - ~1055=2 HB2 GLU 113 - H GLU 354 lone 2 100 - 2 - HB2 GLU 113 - H GLU 54 lone 2 100 - 1 - HG LEU 93 - H ARG 44 lone 2 65 - 2 - HG LEU 93 - H ARG 344 lone 1 65 - 2 - HG LEU 68 - H GLU 354 lone 1 71 - 2 - HG LEU 68 - H GLU 54 lone 1 71 - 2 - HB2 PRO 109 - H GLU 354 lone 1 73 - 2 - HB2 GLU 81 - H ARG 344 lone 1 82 - 2 - QB GLN 82 - H GLU 354 lone 1 90 - 1 - HB2 PRO 109 - H GLU 54 lone 1 73 - 2 - QB GLN 82 - H GLU 54 lone 1 90 - 1 - HB2 GLU 81 - H ARG 44 lone 1 82 - 1 - HG LEU 93 - H GLU 54 lone 1 87 - 1 - HG LEU 93 - H GLU 354 lone 1 87 - 1 - HB2 ARG 103 - H GLU 354 lone 1 85 - 1 - HB2 ARG 103 - H GLU 54 lone 1 85 - 1 - QG PRO 75 - H ARG 344 lone 1 45 - 2 - QG PRO 75 - H ARG 44 lone 1 45 - 2 - HB3 PRO 97 - H ARG 44 lone 1 62 - 2 - HB3 PRO 97 - H ARG 344 lone 1 62 - 2 - HB2 PRO 109 - H ARG 44 lone 1 53 - 2 - 2.3/160=1 HB2 PRO 109 - H ARG 344 lone 1 53 - 2 - 2.3/160=1 QB GLU 76 - H GLU 354 lone 1 73 - 1 - QB GLU 76 - H GLU 54 lone 1 73 - 1 - HB3 GLU 60 - H ARG 344 lone 1 77 - 1 - HB3 GLU 60 - H ARG 44 lone 1 77 - 1 - QG PRO 75 - H GLU 354 lone 1 63 - 1 - QG PRO 75 - H GLU 54 lone 1 63 - 1 - HB2 GLU 113 - H ARG 344 lone 0 82 - 1 - HB2 GLU 113 - H ARG 44 lone 0 82 - 1 - QB GLU 76 - H ARG 344 lone 0 53 - 1 - QB GLU 76 - H ARG 44 lone 0 53 - 1 - HB3 PRO 98 - H ARG 344 lone 0 49 - 1 - HB3 PRO 98 - H ARG 44 lone 0 49 - 1 - HB2 ARG 103 - H ARG 44 lone 0 63 - 1 - HB2 ARG 103 - H ARG 344 lone 0 63 - 0 - Peak 715 from n15no.peaks (1.50, 8.44, 123.96 ppm; 3.51 A): 4 out of 24 assignments used, quality = 0.85: HB2 ARG 44 + H ARG 44 OK 63 81 - 77 - 4.0=66, 1.8/708=7, 4.6/124=7, 2.9/707=5...(10) HB2 ARG 44 + H ARG 344 OK 46 81 - 57 - 1841=6, 1.8/1849=6, 3.0/1845=6, 4.6/124=6...(23) HB2 ARG 44 + H GLU 354 OK 14 100 - 14 - 1841=2, 3.0/1845=2, 1.8/1849=2, 4.6/124=1 HB2 ARG 44 + H GLU 54 OK 13 100 - 13 - 1841=2, 3.0/1845=2, 1.8/1849=2, 4.6/124=1 HB3 LYS 80 - H ARG 344 lone 6 82 - 7 - 1152/3.0=1, 2887/3.6=1 HB3 LYS 80 - H ARG 44 lone 6 82 - 7 - 2887/3.5=1 HG3 ARG 78 - H GLU 354 lone 5 87 - 6 - 2834/4.6=2, 2834=1 HG3 ARG 78 - H GLU 54 lone 5 87 - 6 - 2834/4.5=2, 2834=1 HB3 LEU 68 - H ARG 344 lone 4 65 - 7 - HB3 LEU 68 - H ARG 44 lone 4 65 - 7 - HG3 ARG 78 - H ARG 344 lone 3 65 - 5 - 2834=2 HG3 ARG 78 - H ARG 44 lone 3 65 - 5 - 2834=2 QB ALA 117 - H GLU 354 lone 2 71 - 3 - QB ALA 117 - H GLU 54 lone 2 71 - 3 - QB ALA 117 - H ARG 344 lone 2 51 - 4 - QB ALA 117 - H ARG 44 lone 2 51 - 4 - HB3 LEU 68 - H GLU 54 lone 2 87 - 2 - HB3 LEU 68 - H GLU 354 lone 2 87 - 2 - HB3 LYS 80 - H GLU 354 lone 1 100 - 1 - HB3 LYS 80 - H GLU 54 lone 1 100 - 1 - ?HB3 LEU 73 - H ARG 344 lone 0 45 - 1 - ?HB3 LEU 73 - H ARG 44 lone 0 45 - 1 - ?HB3 LEU 73 - H GLU 354 lone 0 63 - 0 - ?HB3 LEU 73 - H GLU 54 lone 0 63 - 0 - Peak 716 from n15no.peaks (1.61, 8.44, 123.96 ppm; 3.35 A): 8 out of 32 assignments used, quality = 0.95: QB ALA 43 + H ARG 44 OK 74 82 - 90 - 3.5=84, 2.9/121=10, 1629/2.9=6, 5.8/124=4...(14) QB ALA 43 + H ARG 344 OK 40 82 - 48 - 1655=10, 2.9/121=6, 1629/3.0=4, 4.5/1845=4...(22) HG LEU 45 + H ARG 44 OK 21 79 - 26 - 8.1=7, 5.2/124=5, 5.0/127=3, 36/3.6=2...(10) HG LEU 45 + H ARG 344 OK 20 79 - 26 - 5.2/124=4, 1949/4.6=4, 5.0/127=3, 36/3.6=2...(13) QB ALA 43 + H GLU 354 OK 18 100 - 18 - 1655=4, 2.9/121=2, 2.1/134=1, 4.5/1845=1...(6) QB ALA 43 + H GLU 54 OK 18 100 - 18 - 1655=4, 2.9/121=2, 2.1/134=1, 4.5/1845=1 QB ALA 95 + H GLU 54 OK 13 100 - 13 - 1713/6.4=3, 1727/7.5=2, 246/6.4=2, 1717/6.3=1 QB ALA 95 + H GLU 354 OK 11 100 - 11 - 1713/6.3=3, 1727/8.0=2, 246/7.5=1 QB ALA 95 - H ARG 344 lone 5 81 - 7 - 1711/4.9=1 QB ALA 95 - H ARG 44 lone 5 81 - 7 - 1711/4.8=1 HG LEU 45 - H GLU 54 lone 4 99 - 4 - HG LEU 45 - H GLU 354 lone 4 99 - 4 - QG ARG 48 - H GLU 54 lone 3 97 - 3 - HG2 LYS 80 - H ARG 44 lone 3 70 - 5 - HG2 LYS 80 - H ARG 344 lone 3 70 - 4 - QG ARG 48 - H GLU 354 lone 3 97 - 3 - QG ARG 74 - H ARG 344 lone 3 60 - 5 - QG ARG 74 - H ARG 44 lone 3 60 - 5 - QG ARG 48 - H ARG 344 lone 3 76 - 4 - QG ARG 48 - H ARG 44 lone 3 76 - 4 - QG ARG 66 - H ARG 344 lone 2 69 - 3 - QG ARG 66 - H ARG 44 lone 2 69 - 3 - QG ARG 66 - H GLU 54 lone 2 90 - 2 - QG ARG 66 - H GLU 354 lone 2 90 - 2 - QG ARG 74 - H GLU 54 lone 1 81 - 2 - QG ARG 74 - H GLU 354 lone 1 81 - 2 - HG2 LYS 80 - H GLU 54 lone 1 92 - 1 - HG2 LYS 80 - H GLU 354 lone 1 92 - 1 - ?HB3 LEU 73 - H GLU 54 lone 0 47 - 0 - ?HB3 LEU 73 - H GLU 354 lone 0 47 - 0 - ?HB3 LEU 73 - H ARG 344 lone 0 33 - 0 - ?HB3 LEU 73 - H ARG 44 lone 0 33 - 0 - Peak 717 from n15no.peaks (0.36, 8.44, 123.96 ppm; 4.04 A): 0 out of 4 assignments used, low quality = 0.00: ?HB3 LEU 73 - H ARG 344 poor 7 36 - 18 - 691/4.6=16, 691/124=3 ?HB3 LEU 73 - H ARG 44 poor 6 36 - 17 - 691/4.6=14, 691/124=3 ?HB3 LEU 73 - H GLU 54 lone 1 51 - 2 - ?HB3 LEU 73 - H GLU 354 lone 1 51 - 2 - Peak 718 from n15no.peaks (4.24, 8.44, 123.96 ppm; 3.41 A): 2 out of 28 assignments used, quality = 0.95: HA GLU 53 + H GLU 54 OK 91 100 - 91 - 3.6=87, 3.3/2093=6, 3.0/2097=5, 3.0/2095=5...(13) HA GLU 53 + H GLU 354 OK 40 100 - 41 - 2100=5, 94/4.1=4, 1473/4.1=4, 3.3/2093=4...(18) HA THR 56 - H GLU 354 OK 30 87 - 35 - 3.2/1775=4, 3.6/159=4, 2106/5.8=3, 2111/3.0=3...(16) HA THR 56 - H GLU 54 OK 29 87 - 34 - 2106/5.7=4, 3.2/1775=4, 3.6/159=4, 2111/3.0=3...(14) HA3 GLY 57 - H GLU 54 OK 15 65 - 22 - 2.9/159=4, ~2185=3, 5.6/2167=2, 5.7/1775=2...(10) HA3 GLY 57 - H GLU 354 OK 14 65 - 22 - 2.9/159=4, ~2185=3, 5.6/2167=2, 5.7/1775=2...(9) HA ALA 117 - H GLU 354 lone 6 99 - 6 - HA ALA 117 - H GLU 54 lone 6 99 - 6 - HA GLU 53 - H ARG 344 lone 5 82 - 6 - 3899/3.0=1, 3903/4.6=1 HA GLU 53 - H ARG 44 lone 5 82 - 6 - 3899/2.9=1 HA GLU 60 - H GLU 354 lone 4 96 - 4 - HA2 GLY 39 - H ARG 44 lone 4 53 - 7 - 1510/5.9=2 HA GLU 60 - H GLU 54 lone 4 96 - 4 - HA2 GLY 39 - H ARG 344 lone 4 53 - 7 - 1510/5.5=2 HA ALA 117 - H ARG 344 lone 3 80 - 4 - HA ALA 117 - H ARG 44 lone 3 80 - 4 - HA2 GLY 39 - H GLU 354 lone 3 73 - 3 - HA2 GLY 39 - H GLU 54 lone 2 73 - 3 - HA THR 56 - H ARG 344 lone 1 65 - 2 - HA THR 56 - H ARG 44 lone 1 65 - 2 - HA GLU 67 - H GLU 354 lone 1 76 - 1 - HA GLU 67 - H GLU 54 lone 1 76 - 1 - HA GLU 67 - H ARG 344 lone 1 55 - 1 - HA GLU 67 - H ARG 44 lone 1 55 - 1 - HA GLU 60 - H ARG 344 lone 1 75 - 1 - HA GLU 60 - H ARG 44 lone 1 75 - 1 - HA3 GLY 57 - H ARG 344 lone 1 47 - 1 - HA3 GLY 57 - H ARG 44 lone 1 47 - 1 - Peak 719 from n15no.peaks (3.83, 8.43, 123.79 ppm; 4.16 A): 3 out of 44 assignments used, quality = 0.94: HA GLU 54 + H GLU 54 OK 82 82 - 100 - 3.0=100 HA GLU 54 + H GLU 354 OK 52 82 - 63 - 2187=8, 100/3.3=8, 2.5/2194=6, 101/4.2=5...(26) HD3 PRO 58 + H GLU 54 OK 27 63 - 43 - 2.3/2167=7, 2161/6.4=5, 2.3/2177=5, 4.8/159=4...(19) HD3 PRO 58 - H GLU 354 OK 26 63 - 41 - 2.3/2167=7, 2.3/2177=5, 4.8/159=4, 2161/7.5=3...(18) HD2 PRO 97 - H GLU 54 OK 18 69 - 26 - 3426/6.4=5, 3423/8.2=3, 102/3.2=2, 1.8/712=2...(8) HD2 PRO 97 - H GLU 354 OK 15 69 - 23 - 3426/7.5=4, 102/3.3=2, 1.8/712=2, 2061/6.3=1...(6) HD2 PRO 40 - H ARG 44 OK 13 97 - 13 - 2.3/2177=3, 7.2/128=2, 2.9/703=2, 8.4/579=2 HD3 PRO 98 - H GLU 54 OK 12 82 - 14 - 1552/6.4=1, 2.3/2167=1, 600/4.7=1, 102/3.2=1 HD3 PRO 98 - H GLU 354 OK 11 82 - 14 - 1552/6.3=1, 600/4.6=1, 2.3/2167=1, 102/3.3=1 HD2 PRO 40 - H ARG 344 OK 11 97 - 11 - 2.3/2177=2, 7.2/128=2, 2.9/703=2, 8.4/579=1 HD2 PRO 40 - H GLU 354 poor 9 76 - 12 - 2.3/2177=2 HD2 PRO 40 - H GLU 54 poor 9 76 - 12 - 2.3/2177=2 HA ARG 48 - H ARG 344 lone 8 100 - 8 - ~745=3, 1176/3.6=1 HA ARG 48 - H ARG 44 lone 7 100 - 7 - ~745=3 HA GLU 54 - H ARG 344 lone 7 100 - 7 - ~1845=1 HA GLU 54 - H ARG 44 lone 7 100 - 7 - ~1845=1 HA ARG 48 - H GLU 354 lone 5 82 - 6 - HA ARG 48 - H GLU 54 lone 5 82 - 5 - HA GLU 81 - H GLU 354 lone 4 82 - 4 - HA GLU 81 - H GLU 54 lone 4 82 - 4 - HA GLU 81 - H ARG 344 lone 4 100 - 4 - HA GLU 81 - H ARG 44 lone 3 100 - 3 - HD2 PRO 97 - H ARG 344 lone 3 90 - 3 - HD2 PRO 97 - H ARG 44 lone 3 90 - 3 - HD3 PRO 58 - H ARG 344 lone 2 85 - 3 - HD3 PRO 58 - H ARG 44 lone 2 85 - 3 - HD3 PRO 98 - H ARG 44 lone 2 100 - 2 - HD3 PRO 98 - H ARG 344 lone 2 100 - 2 - HA3 GLY 110 - H GLU 354 lone 2 70 - 3 - HA3 GLY 110 - H GLU 54 lone 2 70 - 3 - HD2 PRO 126 - H GLU 354 lone 2 75 - 3 - HD2 PRO 126 - H GLU 54 lone 2 75 - 3 - HA3 GLY 110 - H ARG 44 lone 2 92 - 2 - HA3 GLY 110 - H ARG 344 lone 2 92 - 2 - HD3 PRO 112 - H GLU 54 lone 1 45 - 2 - HD3 PRO 112 - H GLU 354 lone 1 45 - 2 - QA GLY 128 - H GLU 354 lone 1 81 - 1 - QA GLY 128 - H GLU 54 lone 1 81 - 1 - HD2 PRO 126 - H ARG 44 lone 1 96 - 1 - HD2 PRO 126 - H ARG 344 lone 1 96 - 1 - QA GLY 128 - H ARG 44 lone 0 100 - 0 - QA GLY 128 - H ARG 344 lone 0 100 - 0 - HD3 PRO 112 - H ARG 44 lone 0 63 - 1 - HD3 PRO 112 - H ARG 344 lone 0 63 - 1 - Peak 720 from n15no.peaks (4.06, 8.43, 123.79 ppm; 4.19 A): 3 out of 32 assignments used, quality = 0.99: HA ALA 43 + H ARG 44 OK 95 95 - 100 - 3.6=100 HA ALA 42 + H ARG 44 OK 58 100 - 58 - 6.4=28, 3.6/121=12, 3.0/579=10, 5.0/1655=9...(10) HA ALA 43 + H ARG 344 OK 56 95 - 60 - 2.1/1655=10, 2.9/121=9, 1578/4.6=6, 1579=5...(25) HA ALA 42 - H ARG 344 OK 40 100 - 41 - 3.6/121=7, 3.0/579=6, 5.0/1655=5, 5.4/128=4...(15) HA3 GLY 39 - H ARG 44 OK 16 100 - 16 - 1504/5.9=4, 8.0/128=2, 1511/2.9=1, 37/3.5=1...(6) HA3 GLY 39 - H ARG 344 OK 15 100 - 15 - 1504/5.5=4, 8.0/128=2, 1511/3.0=1, 37/3.6=1 HA ALA 43 - H GLU 354 OK 14 73 - 19 - 2.1/1655=4, 2.9/121=3, 1579=2, 5.4/1845=2...(7) HA ALA 43 - H GLU 54 OK 14 73 - 19 - 2.1/1655=4, 2.9/121=3, 1579=2, 5.4/1845=1...(7) HA ALA 42 - H GLU 354 OK 12 82 - 15 - 3.0/579=3, 3.6/121=3, 5.0/1655=2, 1579=2 HA ALA 42 - H GLU 54 OK 12 82 - 14 - 3.0/579=3, 3.6/121=3, 5.0/1655=2, 1579=2 HA LEU 96 - H GLU 54 lone 7 80 - 9 - 3343/6.4=3, 3.8/712=1, 3.8/719=1 HA LEU 68 - H ARG 344 lone 7 99 - 7 - 2488/3.0=2 HA LEU 68 - H ARG 44 lone 7 99 - 7 - 2488/2.9=2 HA LEU 96 - H GLU 354 lone 7 80 - 9 - 3343/6.3=3, 3.8/712=1, 3.8/719=1 HA GLU 85 - H ARG 344 lone 7 95 - 7 - 3.6/647=2 HA GLU 85 - H ARG 44 lone 7 95 - 7 - 3.6/647=2 HA LEU 96 - H ARG 344 lone 6 99 - 6 - HA LEU 96 - H ARG 44 lone 6 99 - 6 - HA3 GLY 39 - H GLU 354 lone 5 82 - 6 - 1504/5.8=1 HA3 GLY 39 - H GLU 54 lone 5 82 - 6 - 1504/5.7=1 HA GLU 90 - H ARG 44 lone 3 76 - 3 - HA GLU 90 - H ARG 344 lone 3 76 - 3 - HA LEU 68 - H GLU 54 lone 2 80 - 3 - HA LEU 68 - H GLU 354 lone 2 80 - 3 - HA GLU 85 - H GLU 54 lone 1 73 - 2 - HA GLU 85 - H GLU 354 lone 1 73 - 2 - HA GLU 114 - H GLU 54 lone 1 47 - 2 - HA GLU 114 - H GLU 354 lone 1 47 - 2 - HA GLU 114 - H ARG 344 lone 1 65 - 1 - HA GLU 114 - H ARG 44 lone 1 65 - 1 - HA GLU 90 - H GLU 54 lone 0 55 - 1 - HA GLU 90 - H GLU 354 lone 0 55 - 1 - Peak 721 from n15no.peaks (4.25, 8.43, 123.79 ppm; 3.52 A): 4 out of 16 assignments used, quality = 0.88: HA GLU 53 + H GLU 54 OK 67 69 - 97 - 3.6=96, 96/4.4=5, 3.0/2097=4, 3.0/2095=4...(13) HA THR 56 + H GLU 354 OK 31 81 - 38 - 3.2/1775=4, 2106/5.8=4, 3.6/159=4, 2111/3.0=4...(17) HA THR 56 + H GLU 54 OK 30 81 - 37 - 2106/5.7=5, 3.2/1775=4, 3.6/159=4, 2111/3.0=4...(15) HA GLU 53 + H GLU 354 OK 25 69 - 37 - 3898/4.1=4, 1473/4.1=4, 3.3/2093=3, 95/4.7=3...(18) HA GLU 53 - H ARG 344 lone 6 90 - 7 - 3899/3.0=1, 3903/4.6=1 HA GLU 53 - H ARG 44 lone 6 90 - 7 - 3899/2.9=1, 3903/4.7=1 HA ALA 117 - H ARG 344 lone 5 99 - 5 - 3903/4.6=1 HA ALA 117 - H ARG 44 lone 5 99 - 5 - HA ALA 117 - H GLU 354 lone 4 79 - 6 - HA ALA 117 - H GLU 54 lone 4 79 - 5 - HA THR 56 - H ARG 344 lone 2 100 - 2 - HA THR 56 - H ARG 44 lone 2 100 - 2 - HA GLU 60 - H GLU 354 lone 2 49 - 4 - HA GLU 60 - H GLU 54 lone 2 49 - 3 - HA GLU 60 - H ARG 344 lone 1 68 - 1 - HA GLU 60 - H ARG 44 lone 1 68 - 1 - Peak 722 from n15no.peaks (1.61, 8.43, 123.79 ppm; 3.55 A): 2 out of 32 assignments used, quality = 1.00: QB ALA 43 + H ARG 44 OK 100 100 - 100 - 3.5=100 QB ALA 43 + H ARG 344 OK 55 100 - 55 - 1655=11, 2.9/121=6, 1629/3.0=5, 5.8/124=4...(25) HG LEU 45 - H ARG 44 OK 32 99 - 32 - 8.1=8, 5.2/124=5, 5.0/127=5, 3.0/1343=2...(12) HG LEU 45 - H ARG 344 OK 32 99 - 32 - 5.0/127=5, 5.2/124=5, 1949/4.6=4, 36/3.6=2...(16) QB ALA 43 - H GLU 354 OK 16 82 - 20 - 1655=4, 2.9/121=2, 1655/4.6=1, 4.5/1845=1...(6) QB ALA 43 - H GLU 54 OK 16 82 - 20 - 1655=4, 2.9/121=2, 1655/4.5=1, 4.5/1845=1...(6) QB ALA 95 - H GLU 54 OK 11 81 - 14 - 1713/6.4=3, 1727/7.5=2, 246/6.4=2, 1717/6.3=1 QB ALA 95 - H GLU 354 poor 10 81 - 12 - 1713/6.3=3, 1727/8.0=2, 246/7.5=2, 1717/6.9=1 QB ALA 95 - H ARG 344 lone 8 100 - 8 - 1711/4.9=1 QB ALA 95 - H ARG 44 lone 8 100 - 8 - 1711/4.8=1 QG ARG 74 - H ARG 344 lone 5 81 - 7 - QG ARG 74 - H ARG 44 lone 5 81 - 6 - HG2 LYS 80 - H ARG 344 lone 5 92 - 5 - HG2 LYS 80 - H ARG 44 lone 5 92 - 5 - QG ARG 48 - H ARG 344 lone 4 97 - 4 - QG ARG 48 - H ARG 44 lone 4 97 - 4 - HG LEU 45 - H GLU 54 lone 4 79 - 5 - HG LEU 45 - H GLU 354 lone 4 79 - 5 - 5.2/124=1 QG ARG 66 - H ARG 344 lone 4 90 - 4 - QG ARG 66 - H ARG 44 lone 3 90 - 4 - QG ARG 48 - H GLU 54 lone 3 76 - 4 - QG ARG 48 - H GLU 354 lone 3 76 - 4 - QG ARG 66 - H GLU 54 lone 2 69 - 2 - QG ARG 66 - H GLU 354 lone 1 69 - 2 - QG ARG 74 - H GLU 54 lone 1 60 - 2 - HG2 LYS 80 - H GLU 54 lone 1 70 - 1 - QG ARG 74 - H GLU 354 lone 1 60 - 1 - HG2 LYS 80 - H GLU 354 lone 1 70 - 1 - ?HB3 LEU 73 - H ARG 344 lone 0 47 - 0 - ?HB3 LEU 73 - H ARG 44 lone 0 47 - 0 - ?HB3 LEU 73 - H GLU 54 lone 0 33 - 0 - ?HB3 LEU 73 - H GLU 354 lone 0 33 - 0 - Peak 724 from n15no.peaks (3.80, 7.97, 117.89 ppm; 3.33 A): 2 out of 48 assignments used, quality = 1.00: HA VAL 104 + H VAL 104 OK 100 100 - 100 - 3.0=100 HA VAL 104 + H VAL 404 OK 51 100 - 52 - 2.3/3582=8, 3574=7, 3.6/494=6, 681/3.2=6...(24) HD2 PRO 97 - H VAL 404 OK 14 90 - 15 - 5.3/725=3, 681/3.2=2, 2.3/3699=1 HD2 PRO 97 - H VAL 104 OK 14 90 - 15 - 5.3/725=3, 681/2.9=2, 2.3/3699=1 HD3 PRO 112 - H VAL 404 lone 7 100 - 7 - HD3 PRO 112 - H VAL 104 lone 7 100 - 7 - HA3 GLY 110 - H VAL 404 lone 6 89 - 7 - HA3 GLY 110 - H VAL 104 lone 6 89 - 7 - HA VAL 104 - H GLU 341 lone 6 84 - 6 - HA VAL 104 - H GLU 41 lone 5 84 - 6 - HD3 PRO 58 - H VAL 404 lone 5 95 - 5 - HD3 PRO 58 - H VAL 104 lone 5 95 - 5 - HA GLU 113 - H VAL 404 lone 5 100 - 5 - HA GLU 113 - H VAL 104 lone 5 100 - 4 - HA3 GLY 110 - H GLU 341 lone 5 70 - 6 - 3711/3.0=1 HA3 GLY 110 - H GLU 41 lone 4 70 - 6 - 3711/3.0=1 HD2 PRO 126 - H GLU 341 lone 4 64 - 7 - 3.0/3152=1 HA2 GLY 94 - H VAL 104 lone 4 93 - 4 - HA2 GLY 94 - H VAL 404 lone 4 93 - 4 - HD2 PRO 126 - H GLU 41 lone 4 64 - 6 - 3.0/3152=1 HD2 PRO 126 - H VAL 104 lone 3 83 - 4 - HD2 PRO 126 - H VAL 404 lone 3 83 - 4 - HA ARG 66 - H VAL 404 lone 3 100 - 3 - HA ARG 66 - H VAL 104 lone 3 100 - 3 - HD3 PRO 112 - H GLU 341 lone 2 84 - 3 - HA GLU 113 - H GLU 341 lone 2 84 - 3 - HD3 PRO 112 - H GLU 41 lone 2 84 - 3 - HD2 PRO 97 - H GLU 341 lone 2 72 - 3 - HA GLU 113 - H GLU 41 lone 2 84 - 2 - HD2 PRO 97 - H GLU 41 lone 2 72 - 3 - HD3 PRO 58 - H GLU 341 lone 2 76 - 2 - HD3 PRO 58 - H GLU 41 lone 2 76 - 2 - HA LYS 80 - H VAL 404 lone 1 96 - 1 - HA LYS 80 - H VAL 104 lone 1 96 - 1 - HA GLU 54 - H GLU 341 lone 1 45 - 3 - HA GLU 54 - H GLU 41 lone 1 45 - 2 - HA LEU 62 - H VAL 404 lone 1 81 - 1 - HA LEU 62 - H VAL 104 lone 1 81 - 1 - HA LYS 80 - H GLU 341 lone 1 77 - 1 - HA LYS 80 - H GLU 41 lone 1 77 - 1 - HA ARG 66 - H GLU 341 lone 1 85 - 1 - HA ARG 66 - H GLU 41 lone 1 85 - 1 - HA GLU 54 - H VAL 404 lone 1 60 - 1 - HA GLU 54 - H VAL 104 lone 1 60 - 1 - HA2 GLY 94 - H GLU 341 lone 0 75 - 1 - HA2 GLY 94 - H GLU 41 lone 0 75 - 1 - HA LEU 62 - H GLU 341 lone 0 62 - 0 - HA LEU 62 - H GLU 41 lone 0 62 - 0 - Peak 725 from n15no.peaks (0.55, 7.97, 117.89 ppm; 4.45 A): 4 out of 8 assignments used, quality = 0.90: QD1 LEU 96 + H VAL 404 OK 59 96 - 62 - 3591/3.2=15, ~3592=10, 3590/3.0=9, 1220/4.7=8...(19) QD1 LEU 96 + H VAL 104 OK 58 96 - 61 - 3591/2.9=15, ~3592=11, 3590/3.0=9, 3589/4.0=8...(19) ?HB3 LEU 73 + H VAL 404 OK 23 78 - 30 - 3591/3.2=7, 3590/3.0=5, 1220/4.7=4, 3589/3.9=4...(6) ?HB3 LEU 73 + H VAL 104 OK 23 78 - 30 - 3591/2.9=7, 3590/3.0=5, 1220/4.7=4, 3589/4.0=4...(6) QD1 LEU 96 - H GLU 341 lone 6 77 - 8 - QD1 LEU 96 - H GLU 41 lone 6 77 - 8 - ?HB3 LEU 73 - H GLU 341 lone 1 60 - 2 - ?HB3 LEU 73 - H GLU 41 lone 1 60 - 2 - Peak 726 from n15no.peaks (0.88, 7.97, 117.89 ppm; 2.78 A): 2 out of 40 assignments used, quality = 0.94: QQG VAL 104 + H VAL 104 OK 90 97 - 92 - 2.9=89, 1.9/3576=7, 3.6/494=5, 4.8/3569=3...(11) QQG VAL 104 + H VAL 404 OK 45 97 - 46 - 3582=7, 3.6/494=4, 681/3.0=4, 2.3/3574=4...(23) QD1 ILE 100 - H VAL 404 OK 20 100 - 20 - 3.0/1676=2, 4.2/737=2, 452/3.0=2, 6.1/738=1...(7) QD1 ILE 100 - H VAL 104 OK 20 100 - 20 - 3.0/1676=2, 4.2/737=2, 452/3.0=2, 6.1/738=1...(7) QG2 ILE 100 - H VAL 404 OK 19 87 - 22 - 3.2/737=3, 1676=2, 4.0/486=2, 5.9/738=2...(7) QG2 ILE 100 - H VAL 104 OK 19 87 - 22 - 3.2/737=3, 1676=2, 4.0/486=2, 5.9/738=2...(6) QD1 LEU 122 - H VAL 404 lone 9 95 - 9 - 3994/4.6=1, 4007/5.6=1 QD1 LEU 122 - H VAL 104 lone 8 95 - 9 - 3994/4.7=1, 4007/5.5=1 QD2 LEU 122 - H VAL 404 lone 6 93 - 7 - QD2 LEU 122 - H VAL 104 lone 6 93 - 7 - QD2 LEU 86 - H VAL 404 lone 5 99 - 5 - QD2 LEU 86 - H VAL 104 lone 5 99 - 5 - ?HB3 LEU 73 - H VAL 404 lone 4 100 - 4 - QQG VAL 104 - H GLU 341 lone 4 80 - 5 - QQG VAL 104 - H GLU 41 lone 4 80 - 5 - ?HB3 LEU 73 - H VAL 104 lone 4 100 - 4 - QG2 VAL 77 - H VAL 404 lone 3 100 - 3 - QG2 VAL 77 - H VAL 104 lone 3 100 - 3 - QD1 ILE 100 - H GLU 341 lone 3 85 - 4 - QD1 ILE 100 - H GLU 41 lone 3 85 - 3 - QG2 ILE 100 - H GLU 341 lone 3 68 - 4 - QG2 ILE 100 - H GLU 41 lone 3 68 - 4 - QG1 VAL 77 - H VAL 404 lone 2 81 - 2 - QG1 VAL 77 - H VAL 104 lone 2 81 - 2 - QG1 VAL 88 - H VAL 404 lone 2 71 - 2 - QG1 VAL 88 - H VAL 104 lone 2 71 - 2 - QD1 LEU 122 - H GLU 341 lone 1 76 - 1 - QD2 LEU 86 - H GLU 341 lone 1 82 - 1 - QD1 LEU 122 - H GLU 41 lone 1 76 - 1 - QD2 LEU 86 - H GLU 41 lone 1 82 - 1 - QD2 LEU 122 - H GLU 341 lone 1 75 - 1 - QD2 LEU 122 - H GLU 41 lone 1 75 - 1 - QG2 VAL 77 - H GLU 341 lone 1 84 - 1 - QG2 VAL 77 - H GLU 41 lone 1 84 - 1 - QG1 VAL 88 - H GLU 341 lone 1 54 - 1 - QG1 VAL 88 - H GLU 41 lone 1 54 - 1 - ?HB3 LEU 73 - H GLU 41 lone 0 84 - 1 - ?HB3 LEU 73 - H GLU 341 lone 0 84 - 1 - QG1 VAL 77 - H GLU 341 lone 0 62 - 1 - QG1 VAL 77 - H GLU 41 lone 0 62 - 1 - Peak 727 from n15no.peaks (1.45, 7.97, 117.89 ppm; 3.77 A): 4 out of 20 assignments used, quality = 0.93: QB ALA 102 + H VAL 104 OK 66 100 - 66 - 6.0=25, 3593/2.9=11, 3558/3.6=8, 3.7/486=6...(21) QB ALA 102 + H VAL 404 OK 53 100 - 53 - 3593/3.2=9, 3558/3.6=6, 1218/4.7=5, 4.8/738=5...(24) QB ALA 42 + H GLU 41 OK 43 85 - 51 - 5.9=27, 700/4.6=14, 6.1/735=3, 698/7.8=2...(13) QB ALA 42 + H GLU 341 OK 21 85 - 25 - 700/4.6=3, ~120=3, 5.0/118=2, 1504/6.6=2...(14) HB3 LEU 118 - H VAL 104 OK 20 83 - 25 - 3593/2.9=3, 3586/3.0=3, 3558/3.6=2, 3.1/3922=2...(10) HB3 LEU 118 - H VAL 404 OK 20 83 - 24 - 3593/3.2=3, 3586/3.0=3, 3558/3.6=2, 3.1/3922=2...(10) QB ALA 102 - H GLU 341 lone 7 85 - 8 - HB3 LEU 118 - H GLU 341 poor 7 64 - 11 - 3908/4.6=1, 1.8/3907=1 QB ALA 102 - H GLU 41 lone 7 85 - 8 - HB3 LEU 118 - H GLU 41 poor 7 64 - 11 - 3908/4.6=1 QB ALA 42 - H VAL 404 lone 6 100 - 6 - QB ALA 42 - H VAL 104 lone 6 100 - 6 - QB ALA 55 - H VAL 104 lone 6 95 - 6 - QB ALA 55 - H VAL 404 lone 6 95 - 6 - QB ALA 55 - H GLU 341 lone 3 76 - 3 - QB ALA 55 - H GLU 41 lone 3 76 - 3 - ?HB3 LEU 73 - H VAL 104 lone 2 71 - 3 - ?HB3 LEU 73 - H VAL 404 lone 2 71 - 2 - ?HB3 LEU 73 - H GLU 341 lone 1 53 - 2 - ?HB3 LEU 73 - H GLU 41 lone 1 53 - 1 - Peak 728 from n15no.peaks (1.97, 7.97, 117.89 ppm; 2.88 A): 6 out of 48 assignments used, quality = 0.83: HB VAL 104 + H VAL 104 OK 51 100 - 51 - 4.0=38, 1.9/726=10, 4.4/494=4, 6.2/3604=1...(6) HB VAL 104 + H VAL 404 OK 31 100 - 31 - 1.9/3582=7, 3576=5, 3.0/3574=4, 4.4/494=3...(10) HB3 GLN 101 + H VAL 104 OK 20 92 - 22 - 3.0/738=4, 1.8/3534=4, ~3597=2, 3594/2.9=2...(9) HB3 GLN 101 + H VAL 404 OK 20 92 - 22 - 3.0/738=4, 1.8/3534=4, 451/3.0=2, ~3597=2...(9) HB3 PRO 98 + H VAL 404 OK 12 76 - 16 - 3576=2, 2.3/739=2, 2.3/735=1, 456/3.2=1 HB3 PRO 98 + H VAL 104 OK 12 76 - 16 - 3576=2, 2.3/739=2, 456/2.9=1, 2.3/735=1...(6) QB ARG 70 - H VAL 404 lone 9 95 - 9 - 2.5/2609=1 QB ARG 70 - H VAL 104 lone 9 95 - 9 - 2.5/2609=1 HB2 PRO 109 - H VAL 404 poor 9 71 - 12 - 3.0/738=2, 4085/4.7=2, 3704=1, 1.8/3701=1 HB2 PRO 109 - H VAL 104 poor 9 71 - 12 - 3.0/738=2, 4085/4.7=2, 3704=1, 1.8/3701=1 HB2 PRO 109 - H GLU 341 lone 5 54 - 9 - 1.8/3703=1 HB2 PRO 109 - H GLU 41 lone 5 54 - 9 - 1.8/3701=1 HB3 PRO 126 - H GLU 341 lone 4 72 - 6 - HB3 PRO 126 - H GLU 41 lone 4 72 - 5 - QB ARG 123 - H VAL 104 lone 4 99 - 4 - HB3 PRO 126 - H VAL 104 lone 3 90 - 4 - HB3 PRO 126 - H VAL 404 lone 3 90 - 4 - QB ARG 123 - H VAL 404 lone 3 99 - 3 - HB VAL 104 - H GLU 341 lone 3 85 - 3 - HB VAL 104 - H GLU 41 lone 3 85 - 3 - HB3 GLN 101 - H GLU 341 lone 2 73 - 3 - HB3 GLN 101 - H GLU 41 lone 2 73 - 3 - QG PRO 75 - H VAL 404 lone 2 81 - 2 - QG PRO 75 - H VAL 104 lone 2 81 - 2 - QB ARG 70 - H GLU 341 lone 2 76 - 2 - QB ARG 70 - H GLU 41 lone 2 76 - 2 - HB3 PRO 98 - H GLU 341 lone 2 58 - 3 - HB3 PRO 98 - H GLU 41 lone 2 58 - 3 - QB GLU 76 - H VAL 404 lone 1 71 - 2 - QB GLU 76 - H VAL 104 lone 1 71 - 2 - HB2 LEU 65 - H VAL 404 lone 1 85 - 1 - HB2 LEU 65 - H VAL 104 lone 1 85 - 1 - HB2 GLU 53 - H VAL 104 lone 1 99 - 1 - HB2 GLU 53 - H VAL 404 lone 1 99 - 1 - QB ARG 123 - H GLU 341 lone 1 82 - 1 - QB ARG 123 - H GLU 41 lone 1 82 - 1 - HB2 GLU 53 - H GLU 341 lone 0 82 - 0 - HB2 GLU 53 - H GLU 41 lone 0 82 - 0 - QG PRO 75 - H GLU 341 lone 0 62 - 0 - QG PRO 75 - H GLU 41 lone 0 62 - 0 - HB3 GLU 81 - H VAL 404 lone 0 68 - 0 - HB3 GLU 81 - H VAL 104 lone 0 68 - 0 - HB3 GLU 81 - H GLU 341 lone 0 51 - 0 - HB3 GLU 81 - H GLU 41 lone 0 51 - 0 - HB2 LEU 65 - H GLU 341 lone 0 66 - 0 - HB2 LEU 65 - H GLU 41 lone 0 66 - 0 - QB GLU 76 - H GLU 341 lone 0 54 - 0 - QB GLU 76 - H GLU 41 lone 0 54 - 0 - Peak 729 from n15no.peaks (3.23, 7.96, 118.08 ppm; 4.67 A): 5 out of 28 assignments used, quality = 0.92: QD ARG 103 + H VAL 104 OK 67 81 - 83 - 5.5=62, 3.3/3569=13, 3552/3.6=11, 3.3/3567=10...(18) QD ARG 103 + H VAL 404 OK 47 81 - 59 - 3561=8, 3.3/3569=7, 3552/3.6=6, 449/4.2=6...(24) HD3 PRO 97 + H VAL 404 OK 27 85 - 31 - 5.3/725=5, 2.3/3699=2, ~681=2, 1.8/724=2...(14) HD3 PRO 97 + H VAL 104 OK 26 85 - 31 - 5.3/725=5, 2.3/3699=2, ~681=2, 1.8/724=2...(12) HA LEU 73 + H VAL 404 OK 20 85 - 23 - 3.0/725=3, ~3591=3, ~3590=2, 449/4.2=2...(7) HA LEU 73 - H VAL 104 OK 20 85 - 23 - ~3591=3, 3.0/725=3, ~3590=2, 449/4.3=2...(7) HD2 ARG 70 - H VAL 404 OK 19 83 - 23 - 2599=3, 1.8/2597=2, 3.0/2607=2, 3.0/2603=2...(8) HD2 ARG 70 - H VAL 104 OK 18 83 - 22 - 2599=3, 1.8/2597=2, 3.0/2607=2, 3.0/2603=2...(8) HD3 PRO 97 - H GLU 341 OK 11 100 - 11 - 3383/6.6=1 HD3 PRO 97 - H GLU 41 OK 10 100 - 10 - 3383/6.6=1 QD ARG 103 - H GLU 341 lone 8 98 - 8 - 3561=1 QD ARG 103 - H GLU 41 lone 8 98 - 8 - 3561=1 HA LEU 73 - H GLU 341 lone 7 100 - 7 - 694/7.7=2 HD2 ARG 70 - H GLU 341 lone 7 99 - 7 - 2599=1 HA LEU 73 - H GLU 41 lone 7 100 - 7 - 694/7.8=1 HD2 ARG 70 - H GLU 41 lone 6 99 - 6 - QD ARG 46 - H VAL 404 lone 5 66 - 7 - QD ARG 46 - H VAL 104 lone 4 66 - 7 - HB2 PHE 50 - H GLU 341 lone 4 73 - 5 - ~82=2, 694/7.7=1 QD ARG 46 - H GLU 341 lone 4 85 - 5 - 694/7.7=1 QD ARG 46 - H GLU 41 lone 4 85 - 4 - 694/7.8=1 HB2 PHE 50 - H GLU 41 lone 4 73 - 5 - ~82=2 QD ARG 124 - H VAL 404 lone 2 75 - 3 - QD ARG 124 - H VAL 104 lone 2 75 - 3 - HB2 PHE 50 - H VAL 404 lone 2 56 - 4 - HB2 PHE 50 - H VAL 104 lone 2 56 - 4 - QD ARG 124 - H GLU 341 lone 2 93 - 2 - QD ARG 124 - H GLU 41 lone 2 93 - 2 - Peak 730 from n15no.peaks (2.75, 7.96, 118.08 ppm; 4.12 A): 2 out of 20 assignments used, quality = 0.96: QB PRO 40 + H GLU 41 OK 92 92 - 100 - 3.7=100 QB PRO 40 + H GLU 341 OK 55 92 - 60 - 14/3.6=12, 1568=9, 2.9/1558=7, 1538/5.0=6...(18) HA ARG 44 - H GLU 41 OK 16 87 - 18 - ~128=4, ~160=3, 702/4.6=3, 10/3.6=2...(6) HA ARG 44 - H GLU 341 OK 13 87 - 16 - ~128=3, ~160=3, 702/4.6=2, 10/3.6=2...(6) HB3 TRP 72 - H GLU 341 OK 11 96 - 12 - 2633/8.1=2, 1550/5.6=1, 4.2/136=1, 10/3.6=1 HB3 TRP 72 - H GLU 41 OK 11 96 - 11 - 1550/5.6=1, 2633/8.4=1, 4.2/136=1, 10/3.6=1 HB3 TRP 72 - H VAL 104 lone 6 77 - 7 - 4.2/136=1 HB3 TRP 72 - H VAL 404 lone 5 77 - 7 - QB PRO 40 - H VAL 404 lone 5 73 - 6 - QB PRO 40 - H VAL 104 lone 4 73 - 6 - HD3 ARG 78 - H GLU 341 lone 3 81 - 4 - 1550/5.6=1 HD3 ARG 78 - H GLU 41 lone 3 81 - 4 - 1550/5.6=1 HG2 GLN 64 - H GLU 341 lone 3 71 - 4 - HG2 GLN 64 - H GLU 41 lone 2 71 - 3 - HD3 ARG 78 - H VAL 404 lone 1 62 - 2 - HD3 ARG 78 - H VAL 104 lone 1 62 - 2 - HA ARG 44 - H VAL 404 lone 1 68 - 1 - HA ARG 44 - H VAL 104 lone 1 68 - 1 - HG2 GLN 64 - H VAL 404 lone 1 54 - 1 - HG2 GLN 64 - H VAL 104 lone 1 54 - 1 - Peak 733 from n15no.peaks (1.81, 7.96, 118.08 ppm; 3.17 A): 6 out of 48 assignments used, quality = 0.89: HB3 GLU 41 + H GLU 41 OK 58 96 - 61 - 4.0=48, 3.0/735=7, 1.8/736=6, 3.0/734=6...(6) HB3 GLU 41 + H GLU 341 OK 39 96 - 41 - 3.0/735=6, 21/3.0=5, 3.0/734=4, 3.0/118=4...(16) HG2 ARG 103 + H VAL 104 OK 22 54 - 41 - 5.6=18, 3.0/3569=6, 3.0/3567=5, 2.5/3561=4...(12) HB ILE 100 + H VAL 404 OK 22 83 - 27 - 3.0/737=5, 2.1/1676=4, 6.1/3526=2, 4.0/486=2...(10) HB ILE 100 + H VAL 104 OK 21 83 - 26 - 3.0/737=5, 2.1/1676=4, 6.1/3526=2, 4.0/486=2...(10) HG2 ARG 103 + H VAL 404 OK 13 54 - 25 - 3.0/3569=4, 2.5/3561=3, 3.0/3567=3, 3.8/3537=3...(9) HB ILE 100 - H GLU 341 lone 7 99 - 7 - 3.0/737=1 HB ILE 100 - H GLU 41 lone 6 99 - 6 - 3.0/737=1 HG LEU 87 - H GLU 341 lone 4 100 - 4 - HG LEU 87 - H GLU 41 lone 4 100 - 4 - HG LEU 86 - H VAL 104 lone 3 85 - 4 - HG LEU 86 - H VAL 404 lone 3 85 - 4 - HG3 PRO 112 - H VAL 404 lone 3 75 - 4 - HG3 PRO 112 - H VAL 104 lone 3 75 - 4 - HB3 ARG 74 - H GLU 341 lone 3 97 - 3 - HG2 ARG 123 - H VAL 104 lone 3 75 - 4 - HG2 ARG 123 - H VAL 404 lone 3 75 - 4 - HB3 ARG 74 - H GLU 41 lone 3 97 - 3 - HB3 GLU 41 - H VAL 404 lone 2 77 - 3 - HB3 GLU 41 - H VAL 104 lone 2 77 - 3 - HB3 ARG 74 - H VAL 404 lone 2 80 - 2 - HB3 ARG 74 - H VAL 104 lone 2 80 - 2 - HG2 ARG 103 - H GLU 341 lone 2 71 - 3 - HG2 ARG 103 - H GLU 41 lone 2 71 - 3 - HG3 PRO 112 - H GLU 341 lone 2 93 - 2 - HG3 PRO 112 - H GLU 41 lone 2 93 - 2 - HG LEU 86 - H GLU 341 lone 2 100 - 2 - HG LEU 86 - H GLU 41 lone 2 100 - 2 - HG LEU 87 - H VAL 404 lone 1 85 - 2 - HG LEU 87 - H VAL 104 lone 1 85 - 2 - HG LEU 84 - H GLU 341 lone 1 97 - 1 - HB3 GLU 53 - H GLU 341 lone 1 89 - 2 - HG LEU 84 - H GLU 41 lone 1 97 - 1 - HB3 GLU 53 - H GLU 41 lone 1 89 - 1 - HB3 ARG 124 - H GLU 341 lone 1 98 - 1 - HB3 ARG 124 - H GLU 41 lone 1 98 - 1 - HB3 ARG 124 - H VAL 404 lone 1 81 - 1 - HB3 ARG 124 - H VAL 104 lone 1 81 - 1 - QB ARG 48 - H VAL 404 lone 1 54 - 1 - QB ARG 48 - H VAL 104 lone 1 54 - 1 - HG2 ARG 123 - H GLU 341 lone 1 93 - 1 - QB ARG 48 - H GLU 341 lone 1 71 - 1 - HG2 ARG 123 - H GLU 41 lone 1 93 - 1 - QB ARG 48 - H GLU 41 lone 1 71 - 1 - HG LEU 84 - H VAL 404 lone 1 79 - 1 - HG LEU 84 - H VAL 104 lone 1 79 - 1 - HB3 GLU 53 - H VAL 104 lone 0 70 - 1 - HB3 GLU 53 - H VAL 404 lone 0 70 - 1 - Peak 734 from n15no.peaks (2.32, 7.96, 118.08 ppm; 3.34 A): 4 out of 28 assignments used, quality = 0.77: HG2 GLU 41 + H GLU 41 OK 51 100 - 51 - 5.0=30, 26/4.0=11, 1.8/735=11, 3.0/733=6 HG2 GLU 41 + H GLU 341 OK 41 100 - 42 - 1.8/735=9, 1573/3.0=5, 3.0/733=4, ~1308=4...(14) QG GLU 99 + H VAL 404 OK 11 68 - 17 - 3587/3.0=4, 6.1/737=2, 4.3/486=2, 2.1/736=1 QG GLU 99 + H VAL 104 OK 11 68 - 17 - 3587/3.0=4, 6.1/737=2, 4.3/486=2, 2.1/736=1 HB2 PRO 126 - H GLU 341 lone 10 99 - 10 - 3152=2, 22/3.0=1, 26/4.0=1, 1.8/3704=1 QB GLN 107 - H VAL 104 poor 10 62 - 16 - ~3588=3, 4.3/3613=2, ~3584=2, ~3573=2...(7) HB2 PRO 126 - H GLU 41 lone 9 99 - 10 - 3152=2, 22/3.0=1, 26/4.0=1, 1.8/3704=1 QB GLN 107 - H VAL 404 poor 8 62 - 14 - ~3588=3, ~3573=1, 4.3/3613=1, ~3584=1...(6) QG GLU 99 - H GLU 341 lone 5 87 - 6 - 26/4.0=1 QG GLU 99 - H GLU 41 lone 5 87 - 6 - 26/4.0=1 HB2 LEU 87 - H GLU 341 lone 5 99 - 5 - HB2 LEU 87 - H GLU 41 lone 4 99 - 4 - HB2 PRO 126 - H VAL 104 lone 4 82 - 5 - 3587/3.0=1 HB2 PRO 126 - H VAL 404 lone 4 82 - 5 - 3587/3.0=1 QG GLU 125 - H GLU 341 lone 3 90 - 3 - QG GLU 125 - H GLU 41 lone 3 90 - 3 - HG2 GLU 41 - H VAL 404 lone 3 84 - 3 - HG2 GLU 41 - H VAL 104 lone 3 84 - 3 - QB GLN 107 - H GLU 341 lone 2 81 - 3 - HB2 LEU 87 - H VAL 404 lone 2 83 - 3 - QB GLN 107 - H GLU 41 lone 2 81 - 3 - HB VAL 88 - H VAL 104 lone 2 85 - 3 - HB VAL 88 - H VAL 404 lone 2 85 - 3 - HB2 LEU 87 - H VAL 104 lone 2 83 - 3 - HB VAL 88 - H GLU 341 lone 2 100 - 2 - HB VAL 88 - H GLU 41 lone 2 100 - 2 - QG GLU 125 - H VAL 404 lone 2 72 - 2 - QG GLU 125 - H VAL 104 lone 2 72 - 2 - Peak 735 from n15no.peaks (2.20, 7.96, 118.08 ppm; 3.54 A): 4 out of 28 assignments used, quality = 0.78: HG3 GLU 41 + H GLU 41 OK 52 100 - 52 - 5.0=36, 1.8/734=9, 3.0/733=7, 3.0/736=6...(6) HG3 GLU 41 + H GLU 341 OK 42 100 - 42 - 1.8/734=7, 1308/3.0=7, 3.0/733=5, 4.0/118=4...(14) HG2 PRO 98 + H VAL 104 OK 13 80 - 16 - 2.3/3576=2, 1.8/3699=2, 3.8/739=1, 2.3/1560=1...(7) HG2 PRO 98 + H VAL 404 OK 13 80 - 16 - 2.3/3576=2, 1.8/3699=2, 3.8/739=1, 2.3/1560=1...(6) HG2 PRO 98 - H GLU 341 lone 4 97 - 4 - HG2 PRO 98 - H GLU 41 lone 4 97 - 4 - HG3 PRO 58 - H VAL 104 lone 3 85 - 4 - HG3 PRO 58 - H VAL 404 lone 3 85 - 4 - HG3 GLU 41 - H VAL 404 lone 2 85 - 3 - HG3 GLU 41 - H VAL 104 lone 2 85 - 3 - HG3 PRO 58 - H GLU 341 lone 2 100 - 2 - HG3 PRO 58 - H GLU 41 lone 2 100 - 2 - HG3 GLU 113 - H VAL 404 lone 1 49 - 3 - HG3 GLU 113 - H VAL 104 lone 1 49 - 3 - HG3 GLU 113 - H GLU 341 lone 1 65 - 2 - HG3 GLU 113 - H GLU 41 lone 1 65 - 2 - HB VAL 77 - H VAL 404 lone 1 83 - 1 - HB VAL 77 - H VAL 104 lone 1 83 - 1 - HG3 GLU 81 - H GLU 341 lone 1 76 - 1 - HG3 GLU 81 - H GLU 41 lone 1 76 - 1 - HB VAL 77 - H GLU 341 lone 1 99 - 1 - HB VAL 77 - H GLU 41 lone 1 99 - 1 - HB2 MET 83 - H GLU 341 lone 0 76 - 1 - HB2 MET 83 - H VAL 104 lone 0 58 - 1 - HB2 MET 83 - H VAL 404 lone 0 58 - 1 - HB2 MET 83 - H GLU 41 lone 0 76 - 1 - HG3 GLU 81 - H VAL 404 lone 0 58 - 1 - HG3 GLU 81 - H VAL 104 lone 0 58 - 1 - Peak 736 from n15no.peaks (2.05, 7.96, 118.08 ppm; 3.00 A): 8 out of 44 assignments used, quality = 0.91: HB2 GLU 41 + H GLU 41 OK 53 100 - 53 - 4.0=41, 1.8/733=7, 3.0/735=7, 26/5.0=5 HB2 GLU 41 + H GLU 341 OK 36 100 - 36 - 3.0/735=5, 23/3.0=5, 1.8/733=5, 3.0/734=4...(14) HG3 GLN 101 + H VAL 404 OK 22 85 - 26 - 2.9/3534=4, 3.9/3526=3, ~3596=2, 4091/6.2=2...(11) HG3 GLN 101 + H VAL 104 OK 22 85 - 26 - 2.9/3534=4, 3.9/3526=3, 4091/6.0=2, ~3596=2...(10) HB2 GLN 101 + H VAL 104 OK 21 85 - 25 - 3534=5, 3.0/3526=4, ~3597=2, 1.8/728=2...(10) HB2 GLN 101 + H VAL 404 OK 21 85 - 24 - 3534=5, 3.0/3526=4, 1.8/728=2, ~3597=2...(9) QB GLU 99 + H VAL 404 OK 12 81 - 16 - 5.2/737=2, ~3587=2, 4.0/486=1, 2.1/734=1...(6) QB GLU 99 + H VAL 104 OK 12 81 - 15 - 5.2/737=2, ~3587=2, 5.6/1676=1, 2.1/734=1...(6) HB3 PRO 97 - H VAL 104 poor 7 64 - 10 - HB3 PRO 97 - H VAL 404 poor 7 64 - 10 - QG PRO 126 - H GLU 341 lone 6 95 - 6 - 2.2/734=1 QG PRO 126 - H GLU 41 lone 6 95 - 6 - 2.2/734=1 QG PRO 38 - H GLU 341 lone 5 98 - 5 - QB GLU 99 - H GLU 341 lone 5 98 - 5 - QG PRO 38 - H GLU 41 lone 5 98 - 5 - 7.4/1558=1 QB GLU 99 - H GLU 41 lone 5 98 - 5 - HB2 GLN 101 - H GLU 341 lone 3 100 - 3 - HB3 PRO 38 - H GLU 41 lone 3 71 - 5 - 7.1/1558=1 HB2 GLN 101 - H GLU 41 lone 3 100 - 3 - HG3 GLN 101 - H GLU 341 lone 3 100 - 3 - HG3 GLN 101 - H GLU 41 lone 3 100 - 3 - HB3 PRO 38 - H GLU 341 lone 3 71 - 4 - 7.1/1558=1 HB2 GLU 125 - H GLU 341 lone 3 100 - 3 - HB2 GLU 125 - H GLU 41 lone 3 100 - 3 - HB3 PRO 97 - H GLU 341 lone 2 83 - 3 - QG PRO 126 - H VAL 104 lone 2 76 - 3 - QG PRO 126 - H VAL 404 lone 2 76 - 3 - HG LEU 68 - H GLU 341 lone 2 92 - 3 - HB3 PRO 97 - H GLU 41 lone 2 83 - 3 - HG LEU 68 - H GLU 41 lone 2 92 - 2 - HB2 GLU 41 - H VAL 404 lone 2 85 - 2 - HB2 GLU 41 - H VAL 104 lone 2 85 - 2 - HG LEU 68 - H VAL 404 lone 2 73 - 3 - HB3 PRO 58 - H VAL 404 lone 2 64 - 3 - HB3 PRO 58 - H VAL 104 lone 2 64 - 3 - HG LEU 68 - H VAL 104 lone 2 73 - 2 - HB2 GLU 125 - H VAL 404 lone 2 84 - 2 - HB2 GLU 125 - H VAL 104 lone 2 84 - 2 - HB3 PRO 58 - H GLU 341 lone 2 83 - 2 - HB3 PRO 58 - H GLU 41 lone 2 83 - 2 - QG PRO 38 - H VAL 404 lone 1 81 - 1 - QG PRO 38 - H VAL 104 lone 1 81 - 1 - HB3 PRO 38 - H VAL 404 lone 0 54 - 1 - HB3 PRO 38 - H VAL 104 lone 0 54 - 1 - Peak 737 from n15no.peaks (4.02, 7.96, 118.08 ppm; 3.88 A): 2 out of 28 assignments used, quality = 0.54: HA ILE 100 + H VAL 404 OK 33 79 - 42 - 3.2/1676=5, 5.3/3526=4, 3.0/486=3, 3549/4.9=3...(17) HA ILE 100 + H VAL 104 OK 32 79 - 41 - 3.2/1676=5, 5.3/3526=4, 3.0/486=3, 3.0/733=3...(18) HA ALA 43 - H GLU 41 lone 7 68 - 10 - ~129=5, 4.9/727=2, 1577/4.6=1 HA ILE 100 - H GLU 341 lone 7 97 - 7 - 3.2/1676=1 HA ILE 100 - H GLU 41 lone 6 97 - 6 - 3.2/1676=1 HA ALA 43 - H GLU 341 lone 6 68 - 9 - ~129=3, 8.1/118=1 HD2 PRO 75 - H VAL 404 lone 4 60 - 7 - HD2 PRO 75 - H VAL 104 lone 4 60 - 7 - HA PHE 92 - H VAL 404 lone 3 45 - 6 - 3231/3.2=2 HA PHE 92 - H VAL 104 lone 3 45 - 6 - 3231/2.9=2 HB3 SER 111 - H VAL 404 lone 2 47 - 4 - HB3 SER 111 - H VAL 104 lone 2 47 - 4 - HB3 SER 111 - H GLU 341 lone 2 63 - 3 - HB3 SER 111 - H GLU 41 lone 2 63 - 3 - HD2 PRO 75 - H GLU 341 lone 1 78 - 2 - HD2 PRO 75 - H GLU 41 lone 1 78 - 2 - HA GLU 90 - H GLU 341 lone 1 90 - 1 - HA GLU 90 - H GLU 41 lone 1 90 - 1 - HA ALA 43 - H VAL 404 lone 1 51 - 1 - HA ALA 43 - H VAL 104 lone 1 51 - 1 - HB3 SER 79 - H VAL 404 lone 1 54 - 1 - HA GLU 90 - H VAL 404 lone 1 72 - 1 - HA GLU 90 - H VAL 104 lone 1 72 - 1 - HB3 SER 79 - H VAL 104 lone 1 54 - 1 - HA PHE 92 - H GLU 341 lone 1 60 - 1 - HA PHE 92 - H GLU 41 lone 1 60 - 1 - HB3 SER 79 - H GLU 341 lone 0 71 - 1 - HB3 SER 79 - H GLU 41 lone 0 71 - 1 - Peak 738 from n15no.peaks (3.58, 7.97, 117.89 ppm; 3.97 A): 4 out of 8 assignments used, quality = 0.85: HA GLN 101 + H VAL 404 OK 51 90 - 57 - 3597/3.2=11, 3526=11, 3.0/3534=6, 516/4.7=6...(22) HA GLN 101 + H VAL 104 OK 51 90 - 56 - 3597/2.9=11, 3526=10, 3.0/3534=6, 516/4.7=6...(20) HD3 PRO 109 + H VAL 404 OK 21 78 - 26 - 3597/3.2=5, 516/4.7=3, 3.0/3704=2, 3598/3.9=2...(7) HD3 PRO 109 + H VAL 104 OK 20 78 - 26 - 3597/2.9=5, 516/4.7=3, 3.0/3704=2, 3598/4.0=2...(8) HD3 PRO 109 - H GLU 341 poor 10 60 - 16 - 3.0/3701=2, 3.0/3704=2, 2.3/3698=2, 3666/3.0=2...(9) HD3 PRO 109 - H GLU 41 poor 9 60 - 16 - 3.0/3703=2, 3.0/3704=2, 2.3/3698=2, 3666/3.0=2...(9) HA GLN 101 - H GLU 341 lone 6 72 - 8 - 3526=1 HA GLN 101 - H GLU 41 lone 6 72 - 8 - 3526=1 Peak 739 from n15no.peaks (4.18, 7.97, 117.89 ppm; 3.61 A): 2 out of 24 assignments used, quality = 1.00: HA ARG 103 + H VAL 104 OK 100 100 - 100 - 3.6=100 HA ARG 103 + H VAL 404 OK 51 100 - 52 - 3537=6, 3.0/486=5, 3.0/3569=5, 4.9/3582=4...(23) HA PRO 98 - H VAL 404 OK 30 89 - 34 - 3578/3.2=3, 3448/6.2=3, 2.3/3576=2, 3570/3.0=2...(16) HA PRO 98 - H VAL 104 OK 29 89 - 33 - 3578/2.9=3, 3448/6.0=3, 3570/3.0=2, 2.3/3576=2...(16) HA LEU 118 - H VAL 404 OK 18 93 - 19 - 1857=2, 3.0/727=2, 3.8/3922=2, ~3586=2...(8) HA LEU 118 - H VAL 104 OK 18 93 - 19 - 1857=2, 3.0/727=2, 3.8/3922=2, ~3586=2...(8) HA GLU 99 - H VAL 404 OK 15 65 - 23 - 3.6/486=4, 5.4/737=2, 6.1/1676=2, ~3587=2...(10) HA GLU 99 - H VAL 104 OK 15 65 - 23 - 3.6/486=3, 5.4/737=2, 6.1/1676=2, ~3587=2...(10) HA LEU 86 - H VAL 404 poor 10 96 - 10 - 446/4.2=1, 3541/4.2=1 HA LEU 86 - H VAL 104 poor 10 96 - 10 - 446/4.3=1, 3541/4.3=1 HA LEU 118 - H GLU 341 lone 5 75 - 7 - HA LEU 118 - H GLU 41 lone 5 75 - 7 - HA ARG 103 - H GLU 341 lone 5 84 - 6 - HA ARG 103 - H GLU 41 lone 5 84 - 6 - HA PRO 98 - H GLU 341 lone 4 70 - 5 - HA PRO 98 - H GLU 41 lone 4 70 - 5 - HA GLU 76 - H VAL 404 lone 3 92 - 4 - HA GLU 76 - H VAL 104 lone 3 92 - 4 - HA GLU 99 - H GLU 341 lone 3 49 - 7 - HA GLU 99 - H GLU 41 lone 3 49 - 6 - HA LEU 86 - H GLU 341 lone 2 77 - 3 - HA LEU 86 - H GLU 41 lone 2 77 - 3 - HA GLU 76 - H GLU 341 lone 1 73 - 1 - HA GLU 76 - H GLU 41 lone 1 73 - 1 - Peak 740 from n15no.peaks (4.71, 7.86, 120.30 ppm; 4.28 A): 4 out of 4 assignments used, quality = 0.58: HA PRO 40 + H ALA 43 OK 28 89 - 32 - 1631/2.9=12, 5.3/129=7, 2.2/695=5, 7.5/698=5...(8) HA PRO 40 + H ALA 343 OK 20 89 - 23 - 1631/2.9=10, 5.3/129=4, 2.2/695=4, ~1629=2 HA HIS 51 + H ALA 343 OK 15 93 - 16 - 1631/2.9=9, ~2046=1, ~787=1, ~2051=1 HA HIS 51 + H ALA 43 OK 14 93 - 15 - 1631/2.9=8, ~2046=1, ~787=1, ~2051=1 Peak 741 from n15no.peaks (3.82, 8.37, 112.28 ppm; 4.08 A): 2 out of 32 assignments used, quality = 0.95: HA ARG 48 + H ARG 48 OK 87 87 - 100 - 2.9=100 HA ARG 48 + H ARG 348 OK 65 87 - 75 - 2.5/1991=12, 3.6/138=11, 2000=10, 3.4/1989=10...(23) HA3 GLY 110 - H ARG 348 lone 7 100 - 7 - 8.1/147=1 HA3 GLY 110 - H ARG 48 lone 7 100 - 7 - 8.1/147=1 HA ARG 66 - H ARG 348 lone 6 90 - 7 - 1292/4.7=1, 4.6/743=1, 103/4.5=1 HA ARG 66 - H ARG 48 lone 6 90 - 6 - 1292/4.6=1, 4.6/743=1, 103/5.0=1 HA GLU 81 - H ARG 348 lone 4 89 - 4 - 2917/4.5=1 HA GLU 81 - H ARG 48 lone 4 89 - 4 - 2917/4.6=1 HD3 PRO 112 - H ARG 348 lone 4 97 - 4 - HD3 PRO 112 - H ARG 48 lone 3 97 - 3 - HA GLU 54 - H ARG 48 lone 3 92 - 3 - HD2 PRO 97 - H ARG 348 lone 3 100 - 3 - HD2 PRO 97 - H ARG 48 lone 3 100 - 3 - HA GLU 54 - H ARG 348 lone 3 92 - 3 - HD3 PRO 58 - H ARG 348 lone 3 100 - 3 - HD3 PRO 58 - H ARG 48 lone 3 100 - 3 - HA LYS 80 - H ARG 348 lone 2 68 - 3 - HD2 PRO 126 - H ARG 48 lone 2 99 - 2 - HD2 PRO 126 - H ARG 348 lone 2 99 - 2 - HA LYS 80 - H ARG 48 lone 2 68 - 3 - HD3 PRO 98 - H ARG 348 lone 2 85 - 2 - HD3 PRO 98 - H ARG 48 lone 2 85 - 2 - HA GLU 113 - H ARG 348 lone 2 87 - 2 - HA GLU 113 - H ARG 48 lone 2 87 - 2 - HD2 PRO 40 - H ARG 348 lone 2 60 - 3 - HD2 PRO 40 - H ARG 48 lone 2 60 - 2 - HA VAL 104 - H ARG 348 lone 1 85 - 2 - HA VAL 104 - H ARG 48 lone 1 85 - 2 - HA2 GLY 94 - H ARG 348 lone 1 63 - 2 - HA2 GLY 94 - H ARG 48 lone 1 63 - 2 - QA GLY 128 - H ARG 348 lone 1 78 - 1 - QA GLY 128 - H ARG 48 lone 1 78 - 1 - Peak 742 from n15no.peaks (3.28, 8.37, 112.28 ppm; 4.03 A): 3 out of 8 assignments used, quality = 0.95: HB2 PHE 47 + H ARG 48 OK 83 100 - 83 - 4.6=66, 1.8/743=14, 2.4/137=13, 4.0/136=12...(13) HB2 PHE 47 + H ARG 348 OK 60 100 - 60 - 2.4/137=11, 4.0/136=10, 1.8/743=10, 1972/4.5=7...(15) HD2 ARG 108 + H ARG 348 OK 30 100 - 30 - 3655=6, 2.5/3650=4, 5.4/147=3, 3.5/3658=3...(11) HD2 ARG 108 - H ARG 48 OK 29 100 - 29 - 3655=6, 2.5/3650=4, 5.4/147=3, 3.5/3658=3...(10) QD ARG 46 - H ARG 48 OK 28 78 - 36 - 8.3=12, 5.5/136=8, 2.1/747=4, 7.6/137=3...(10) QD ARG 46 - H ARG 348 OK 24 78 - 31 - 5.5/136=7, 2.1/747=3, 6.9/1958=3, 7.6/137=3...(14) HB2 PHE 50 - H ARG 348 OK 21 89 - 23 - 2026/4.5=4, 6.7/138=4, 2.5/79=4, 8.2/1991=2...(8) HB2 PHE 50 - H ARG 48 OK 17 89 - 19 - 2026/4.6=5, 2.5/79=3, 2021/8.0=3, 2012/4.3=1 Peak 743 from n15no.peaks (3.04, 8.37, 112.28 ppm; 4.33 A): 2 out of 8 assignments used, quality = 0.96: HB3 PHE 47 + H ARG 48 OK 89 98 - 91 - 4.6=82, 2.4/137=14, 4.0/136=14, 1.8/742=12...(12) HB3 PHE 47 + H ARG 348 OK 63 98 - 64 - 2.4/137=12, 4.0/136=12, 1.8/742=9, 1969/4.5=8...(16) HD3 ARG 66 - H ARG 348 OK 14 99 - 14 - 298/4.5=3, 60/3.6=2, 63/4.7=2, 675/4.6=1 HD2 ARG 78 - H ARG 348 OK 13 85 - 15 - 1.8/745=4, 7.9/1739=1, 298/4.5=1 HD3 ARG 66 - H ARG 48 OK 13 99 - 13 - 298/5.0=2, 60/3.6=2, 63/4.6=2, 675/4.6=1 HD2 ARG 78 - H ARG 48 OK 12 85 - 14 - 1.8/745=3, 7.9/1739=1 HB3 PHE 92 - H ARG 348 OK 11 99 - 11 - 675/4.6=1, 298/4.5=1, 60/3.6=1, 308/6.5=1 HB3 PHE 92 - H ARG 48 poor 10 99 - 10 - 675/4.6=1, 60/3.6=1, 298/5.0=1, 308/6.7=1 Peak 744 from n15no.peaks (2.85, 8.37, 112.28 ppm; 4.23 A): 2 out of 4 assignments used, quality = 0.96: QD ARG 48 + H ARG 348 OK 80 100 - 80 - 1173/3.0=17, 2.1/1989=14, 2.1/1991=13, 1980/3.4=13...(21) QD ARG 48 + H ARG 48 OK 79 100 - 79 - 5.2=55, 1173/2.9=18, 2.1/747=12, 5.6/138=8...(14) HB3 HIS 51 - H ARG 348 poor 7 63 - 11 - 4.0/65=3, 6.4/79=2, ~2050=1, 2046/4.3=1 HB3 HIS 51 - H ARG 48 poor 6 63 - 10 - 4.0/65=3, 6.4/79=2, ~2050=1, 774/8.0=1 Peak 745 from n15no.peaks (2.75, 8.37, 112.28 ppm; 4.69 A): 6 out of 10 assignments used, quality = 0.75: HA ARG 44 + H ARG 348 OK 33 87 - 38 - 5.4/1958=7, 1846/4.6=7, 1809/4.7=7, 1810/4.7=5...(12) HA ARG 44 + H ARG 48 OK 30 87 - 35 - 5.4/1958=6, 1809/4.6=6, 1846/4.6=6, 1810/4.6=5...(11) HB3 TRP 72 + H ARG 348 OK 16 96 - 17 - 1976/4.7=2, 676/4.6=2, 2633/4.3=2, 2643=2...(7) HB3 TRP 72 + H ARG 48 OK 15 96 - 16 - 676/4.6=2, 1976/4.6=2, 2633/4.3=2, 2643=2...(6) HD3 ARG 78 + H ARG 348 OK 14 81 - 17 - 1976/4.7=4, 1.8/743=2, 676/4.6=2, 7.9/1739=2...(6) HD3 ARG 78 + H ARG 48 OK 13 81 - 16 - 1976/4.6=3, 1.8/743=2, 676/4.6=2, 7.9/1739=2 HG2 GLN 64 - H ARG 348 lone 3 71 - 5 - 2338/6.5=1 QB PRO 40 - H ARG 348 lone 3 92 - 3 - QB PRO 40 - H ARG 48 lone 3 92 - 3 - HG2 GLN 64 - H ARG 48 lone 3 71 - 4 - 2338/6.7=1 Peak 746 from n15no.peaks (1.79, 8.37, 112.28 ppm; 3.62 A): 2 out of 26 assignments used, quality = 0.99: QB ARG 48 + H ARG 48 OK 96 96 - 100 - 3.2=100 QB ARG 48 + H ARG 348 OK 70 96 - 73 - 2.1/744=12, 1991=10, 2.1/1989=10, 3.9/138=8...(25) HB3 ARG 74 - H ARG 348 OK 11 100 - 11 - 6.1/2716=2, 2672/4.5=1, 4.5/2706=1 HB3 ARG 74 - H ARG 48 OK 10 100 - 10 - 6.1/2716=2, 2672/4.6=1, 4.5/2706=1 HG2 ARG 78 - H ARG 348 lone 6 68 - 9 - 3.0/745=2, 3.0/743=1, 7.0/1739=1 HG2 ARG 78 - H ARG 48 lone 6 68 - 8 - 3.0/745=2, 3.0/743=1, 7.0/1739=1 HG LEU 87 - H ARG 348 lone 5 93 - 5 - 2.1/748=1 HG LEU 87 - H ARG 48 lone 5 93 - 5 - 2.1/748=1 QE MET 83 - H ARG 348 lone 5 81 - 6 - QE MET 83 - H ARG 48 lone 4 81 - 5 - HG LEU 84 - H ARG 348 lone 3 73 - 4 - 2.1/748=1 HG LEU 86 - H ARG 348 lone 3 97 - 3 - HG LEU 84 - H ARG 48 lone 3 73 - 4 - 2.1/748=1 HG LEU 86 - H ARG 48 lone 3 97 - 3 - HB3 GLU 53 - H ARG 348 lone 2 100 - 2 - HB3 GLU 53 - H ARG 48 lone 2 100 - 2 - HG3 PRO 112 - H ARG 348 lone 2 65 - 3 - HG3 PRO 112 - H ARG 48 lone 2 65 - 3 - HB3 GLU 41 - H ARG 348 lone 2 100 - 2 - HB3 GLU 41 - H ARG 48 lone 2 100 - 2 - HB3 ARG 124 - H ARG 348 lone 2 100 - 2 - HB3 ARG 124 - H ARG 48 lone 2 100 - 2 - HB ILE 100 - H ARG 348 lone 2 83 - 2 - HB ILE 100 - H ARG 48 lone 1 83 - 2 - HG2 ARG 123 - H ARG 348 lone 1 65 - 2 - HG2 ARG 123 - H ARG 48 lone 1 65 - 2 - Peak 747 from n15no.peaks (1.62, 8.37, 112.28 ppm; 3.58 A): 2 out of 14 assignments used, quality = 0.93: QG ARG 48 + H ARG 48 OK 76 99 - 77 - 4.3=58, 2.1/744=12, 4.3/138=9, ~1173=7...(12) QG ARG 48 + H ARG 348 OK 70 99 - 71 - 2.1/744=12, 1989=11, 2.1/746=9, ~1173=7...(24) QG ARG 46 - H ARG 48 OK 25 76 - 34 - 7.8=10, 4.4/136=8, 6.8/137=3, 2.1/742=3...(10) QG ARG 46 - H ARG 348 OK 24 76 - 31 - 4.4/136=7, 6.1/1958=3, 6.8/137=3, 56/5.9=3...(14) HG LEU 45 - H ARG 348 OK 20 98 - 20 - 3.7/1958=6, 2.1/1954=5, 6.9/745=2, 8.6/136=2...(6) HG LEU 45 - H ARG 48 OK 19 98 - 19 - 3.7/1958=5, 2.1/1954=5, 8.6/136=2, 6.9/745=2 QB ALA 43 - H ARG 348 OK 16 92 - 17 - 4.5/745=3, 7.2/1958=2, 1630/4.7=2, 1653/7.6=2...(7) QB ALA 43 - H ARG 48 OK 15 92 - 16 - 4.5/745=3, 1630/4.6=2, 7.2/1958=2, 1653/7.6=2...(7) QB ALA 95 - H ARG 348 lone 7 96 - 7 - 763/4.5=1, 1176/3.0=1 QB ALA 95 - H ARG 48 lone 7 96 - 7 - 763/4.6=1 HG2 LYS 80 - H ARG 348 lone 3 100 - 3 - HG2 LYS 80 - H ARG 48 lone 3 100 - 3 - ?HB3 LEU 73 - H ARG 348 lone 0 45 - 0 - ?HB3 LEU 73 - H ARG 48 lone 0 45 - 0 - Peak 748 from n15no.peaks (0.73, 8.37, 112.28 ppm; 4.88 A): 8 out of 12 assignments used, quality = 0.87: QD2 LEU 45 + H ARG 348 OK 43 100 - 44 - 1954=14, 4.0/1958=10, 7.6/136=5, 8.1/137=4...(10) QD2 LEU 45 + H ARG 48 OK 43 100 - 43 - 1954=13, 4.0/1958=9, 7.6/136=6, 8.1/137=5...(10) QD1 LEU 65 + H ARG 348 OK 17 76 - 22 - 2398/4.5=10, 2397/6.5=3, 2398/137=2, 3233/4.7=2 QD1 LEU 65 + H ARG 48 OK 16 76 - 20 - 2398/5.0=9, 2397/6.7=3, 3233/4.6=2, 2398/322=1 QD1 LEU 87 + H ARG 348 OK 14 98 - 14 - 3095/6.5=2, 304/4.5=2, 3097/4.5=1 QD1 LEU 87 + H ARG 48 OK 13 98 - 13 - 3095/6.7=2, 304/5.0=1, 3097/4.6=1 QD1 LEU 84 + H ARG 348 OK 12 98 - 12 - 3007/2716=1, 3007/2716=1, 3025/4.5=1 QD1 LEU 84 + H ARG 48 OK 12 98 - 12 - 3007/2716=1, 3007/2716=1 QD2 LEU 89 - H ARG 348 lone 9 99 - 9 - 1954=3, 304/4.5=1 QD2 LEU 89 - H ARG 48 lone 9 99 - 9 - 1954=3, 304/5.0=1 ?HB3 LEU 73 - H ARG 348 lone 5 95 - 6 - 304/4.5=1 ?HB3 LEU 73 - H ARG 48 lone 5 95 - 5 - Peak 749 from n15no.peaks (3.26, 7.99, 115.01 ppm; 3.42 A): 4 out of 14 assignments used, quality = 0.86: HA LEU 73 + H LEU 73 OK 63 63 - 100 - 3.0=100 HA LEU 73 + H LEU 373 OK 42 63 - 66 - 3.6/289=10, 3.0/752=9, 4.0/106=9, 3.0/753=8...(25) HD2 ARG 108 + H LEU 373 OK 20 99 - 21 - 3655/4.6=4, 3656=4, 1.8/3653=4, 5.4/318=2...(8) HD2 ARG 108 + H LEU 73 OK 20 99 - 20 - 3655/4.6=4, 3656=4, 1.8/3653=3, 5.4/318=2...(7) QD ARG 103 - H LEU 373 lone 8 85 - 9 - 3.3/3569=1, 5.1/315=1 QD ARG 103 - H LEU 73 lone 8 85 - 9 - 3.3/3569=1 HD3 PRO 97 - H LEU 373 lone 5 65 - 8 - HB2 PHE 50 - H LEU 373 lone 5 100 - 5 - 2013/4.0=2 HD3 PRO 97 - H LEU 73 lone 5 65 - 8 - HB2 PHE 50 - H LEU 73 lone 5 100 - 5 - 2013/3.8=2 HB2 PHE 47 - H LEU 373 lone 4 97 - 4 - 1976/4.3=2 HB2 PHE 47 - H LEU 73 lone 4 97 - 4 - 1976/4.2=2 QD ARG 46 - H LEU 373 lone 3 98 - 3 - QD ARG 46 - H LEU 73 lone 2 98 - 2 - Peak 750 from n15no.peaks (2.76, 7.99, 115.01 ppm; 3.75 A): 2 out of 10 assignments used, quality = 0.95: HB3 TRP 72 + H LEU 73 OK 84 100 - 84 - 4.2=70, 3.8/316=10, 3.9/315=10, 124/6.2=6...(16) HB3 TRP 72 + H LEU 373 OK 72 100 - 72 - 2641=11, 231/3.6=10, 3.0/317=10, 3.8/316=10...(24) HD3 ARG 78 - H LEU 373 lone 6 99 - 6 - 993/4.6=1 HD3 ARG 78 - H LEU 73 lone 5 99 - 5 - 993/4.6=1 QB PRO 40 - H LEU 373 lone 5 63 - 8 - 1567/5.8=3 QB PRO 40 - H LEU 73 lone 4 63 - 7 - 1567/5.9=3 QB TYR 52 - H LEU 373 lone 3 83 - 4 - QB TYR 52 - H LEU 73 lone 3 83 - 3 - HB2 ASP 37 - H LEU 373 lone 0 63 - 1 - HB2 ASP 37 - H LEU 73 lone 0 63 - 1 - Peak 751 from n15no.peaks (2.14, 7.99, 115.01 ppm; 4.58 A): 4 out of 26 assignments used, quality = 0.94: QB GLN 71 + H LEU 73 OK 69 100 - 69 - 6.3=38, 4.0/315=14, 6.0/750=9, 5.2/319=6...(12) QB GLN 71 + H LEU 373 OK 63 100 - 63 - 4.0/315=12, 5.3/317=9, 6.0/750=7, 5.2/319=7...(21) HG3 MET 83 + H LEU 373 OK 26 95 - 27 - 2956/4.7=11, 2955/4.7=5, 2956/106=3, ~1641=3...(8) HG3 MET 83 + H LEU 73 OK 25 95 - 26 - 2956/4.7=11, 2955/4.7=5, 1898/3.8=2, ~1641=2...(8) QB GLU 67 - H LEU 373 OK 16 92 - 17 - 2464/4.0=3, 2482/4.6=2, 7.3/2539=2, 2253/7.6=2 QB GLU 67 - H LEU 73 OK 16 92 - 17 - 2464/3.8=3, 2482/4.6=2, 2253/7.4=2, 7.3/2539=2 HB3 GLN 64 - H LEU 373 OK 11 100 - 11 - 2464/4.0=2, 2341/4.6=1, 1903/4.0=1 HB2 LEU 68 - H LEU 373 OK 11 68 - 16 - 3.1/753=3, 6.0/2539=3, 200/4.0=2, 4.3/198=2...(6) HB2 LEU 68 - H LEU 73 OK 10 68 - 15 - 3.1/753=3, 6.0/2539=3, 200/3.8=2, 4.3/198=1...(6) HB3 GLN 64 - H LEU 73 OK 10 100 - 10 - 2464/3.8=2, 2341/4.5=1, 1903/3.8=1 HB2 GLU 60 - H LEU 373 lone 7 97 - 7 - 2236/4.0=2, 2482/4.6=1 HB2 GLU 60 - H LEU 73 lone 7 97 - 7 - 2236/3.8=2, 2482/4.6=1 QB GLU 85 - H LEU 373 lone 5 93 - 6 - 6.0/3079=2 QB GLU 85 - H LEU 73 lone 5 93 - 6 - 6.0/3079=2 HG3 PRO 40 - H LEU 373 lone 5 68 - 7 - 222/5.8=2, 2.2/750=1, 2.3/1558=1 HG3 PRO 40 - H LEU 73 lone 4 68 - 7 - 222/5.9=2, 2.2/750=1, 2.3/1558=1 HB2 LEU 118 - H LEU 373 lone 4 90 - 5 - HB2 LEU 118 - H LEU 73 lone 4 90 - 4 - QG GLU 53 - H LEU 73 lone 4 90 - 4 - 2078/3.8=1 QG GLU 53 - H LEU 373 lone 4 90 - 4 - 2078/4.0=1 QB GLU 114 - H LEU 373 lone 3 76 - 4 - 3880/4.0=1 QB GLN 59 - H LEU 373 lone 3 65 - 4 - ~2199=1 QB GLU 114 - H LEU 73 lone 3 76 - 4 - QB GLN 59 - H LEU 73 lone 3 65 - 4 - 1903/3.8=1, ~2199=1 QG GLU 90 - H LEU 373 lone 2 100 - 2 - QG GLU 90 - H LEU 73 lone 2 100 - 2 - Peak 752 from n15no.peaks (1.25, 7.99, 115.01 ppm; 3.57 A): 2 out of 10 assignments used, quality = 0.98: HB2 LEU 73 + H LEU 73 OK 92 100 - 92 - 3.8=81, 3.1/106=12, 1.8/753=11, 3.0/754=11...(20) HB2 LEU 73 + H LEU 373 OK 78 100 - 78 - 3.1/106=12, 3.0/754=11, 1.8/753=11, 3.1/1928=9...(28) QB ALA 116 - H LEU 373 OK 11 99 - 11 - 1618/4.7=3, 1619/4.0=2, 235/2.9=2, 1910/5.3=1 QB ALA 116 - H LEU 73 OK 11 99 - 11 - 1618/4.7=3, 1619/3.8=2, 235/3.0=2, 1910/5.3=1 ?HB3 LEU 73 - H LEU 373 lone 6 92 - 7 - 1907=1, 235/2.9=1 ?HB3 LEU 73 - H LEU 73 lone 6 92 - 6 - 1907=1 HG3 GLN 91 - H LEU 373 lone 5 73 - 7 - ~1404=2, 3215/4.0=1, 235/2.9=1 HG3 GLN 91 - H LEU 73 lone 5 73 - 7 - ~1404=2, 3215/3.8=1, 235/3.0=1 QG2 THR 56 - H LEU 373 lone 4 63 - 6 - 1771/4.6=2 QG2 THR 56 - H LEU 73 lone 4 63 - 6 - 1771/4.5=2 Peak 753 from n15no.peaks (0.97, 7.99, 115.01 ppm; 3.64 A): 6 out of 8 assignments used, quality = 0.94: ?HB3 LEU 73 + H LEU 373 OK 66 100 - 66 - 1906=15, 1911/4.0=13, 1894/4.7=13, 1899/2.9=10...(17) ?HB3 LEU 73 + H LEU 73 OK 65 100 - 65 - 1906=15, 1911/3.8=14, 1894/4.7=13, 1899/3.0=10...(16) QD2 LEU 68 + H LEU 373 OK 17 100 - 17 - 2483/2.9=2, 6.1/2539=2, 8.2/319=1, 1900/4.0=1...(7) QD2 LEU 68 + H LEU 73 OK 16 100 - 16 - 2483/3.0=2, 6.1/2539=2, 1900/3.8=1, 8.2/319=1...(6) HG LEU 65 + H LEU 373 OK 14 99 - 14 - 2375/4.7=3, 1900/4.0=2, 2649/2.9=2, 1780/4.7=1 HG LEU 65 + H LEU 73 OK 14 99 - 14 - 2375/4.7=3, 1900/3.8=2, 2649/3.0=2, 1780/4.7=1 QG2 VAL 119 - H LEU 373 lone 9 93 - 10 - 2649/2.9=1, 1900/4.0=1, 1756/4.3=1, 1754/4.0=1 QG2 VAL 119 - H LEU 73 lone 9 93 - 9 - 1900/3.8=1, 2649/3.0=1, 1756/4.2=1, 1754/3.8=1 Peak 754 from n15no.peaks (0.79, 7.99, 115.01 ppm; 3.40 A): 4 out of 10 assignments used, quality = 0.95: HG LEU 73 + H LEU 373 OK 76 100 - 76 - 2.1/106=14, 2.1/1928=11, 1936=9, 3.0/752=9...(29) HG LEU 73 + H LEU 73 OK 72 100 - 72 - 5.3=26, 2.1/106=14, 2.1/1928=11, 3.0/752=10...(19) ?HB3 LEU 73 + H LEU 373 OK 11 98 - 11 - 2636/4.3=2, 236/2.9=2, 2634/4.3=1, 1901/4.0=1 ?HB3 LEU 73 + H LEU 73 OK 10 98 - 10 - 2636/4.2=2, 236/3.0=2, 2634/4.2=1, 1901/3.8=1 QD2 LEU 93 - H LEU 373 lone 8 100 - 8 - 236/2.9=1 QD2 LEU 93 - H LEU 73 lone 8 100 - 8 - 236/3.0=1 QD1 LEU 45 - H LEU 373 lone 3 65 - 4 - QD1 LEU 45 - H LEU 73 lone 2 65 - 4 - QD1 LEU 89 - H LEU 373 lone 2 76 - 3 - QD1 LEU 89 - H LEU 73 lone 2 76 - 3 - Peak 755 from n15no.peaks (0.27, 7.99, 115.01 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 73 OK 86 98 - 87 - 4.7=54, 2.1/106=18, 2.1/754=15, 3.1/752=12...(25) QD1 LEU 73 + H LEU 373 OK 84 98 - 86 - 1928=18, 2.1/106=18, 2.1/754=15, 3.1/752=10...(34) QD2 LEU 62 - H LEU 373 OK 18 93 - 19 - 237/2.9=3, 242/4.0=3, 1777/4.7=2, 2261/5.3=2...(6) QD2 LEU 62 - H LEU 73 OK 17 93 - 18 - 242/3.8=3, 237/3.0=2, 1777/4.7=2, 2261/3.8=2...(6) HB3 ARG 44 - H LEU 373 OK 11 76 - 14 - 237/2.9=2, 226/5.8=1, 1895/4.0=1, 1777/4.7=1...(6) HB3 ARG 44 - H LEU 73 OK 10 76 - 13 - 237/3.0=2, 1895/3.8=1, 226/5.9=1, 1777/4.7=1...(6) ?HB3 LEU 73 - H LEU 373 lone 0 38 - 1 - ?HB3 LEU 73 - H LEU 73 lone 0 38 - 1 - Peak 756 from n15no.peaks (4.14, 8.03, 115.23 ppm; 4.50 A): 4 out of 14 assignments used, quality = 0.93: HA PHE 50 + H CYS 49 OK 75 100 - 75 - 5.8=47, 3.0/139=17, 3.0/2026=9, 5.9/761=9...(13) HA PHE 50 + H CYS 349 OK 61 100 - 61 - 3.0/141=17, 3.0/2026=8, 5.4/146=8, 769/4.6=7...(17) HA ARG 74 + H CYS 349 OK 19 100 - 18 - 3.0/2672=3, 3.8/757=3, 2670=3, 3.0/138=2...(6) HA ARG 74 + H CYS 49 OK 18 100 - 18 - 3.0/2672=3, 3.8/757=3, 2670=2, 3.0/138=2...(6) HD2 PRO 112 - H CYS 349 lone 7 100 - 7 - HD2 PRO 112 - H CYS 49 lone 7 100 - 7 - HA GLN 64 - H CYS 49 lone 6 89 - 7 - 81/6.6=1 HA GLN 64 - H CYS 349 lone 6 89 - 7 - 81/6.6=1, 769/4.6=1 HA ALA 102 - H CYS 49 lone 5 100 - 5 - HA ALA 102 - H CYS 349 lone 5 100 - 5 - HA GLU 99 - H CYS 349 lone 4 93 - 4 - HA GLU 99 - H CYS 49 lone 4 93 - 4 - HA PRO 98 - H CYS 349 lone 2 73 - 3 - HA PRO 98 - H CYS 49 lone 2 73 - 3 - Peak 757 from n15no.peaks (4.00, 8.03, 115.23 ppm; 4.10 A): 7 out of 20 assignments used, quality = 0.72: HA PHE 92 + H CYS 349 OK 22 99 - 22 - 3240/6.6=5, 2003/4.0=3, 2002/4.0=3, 771/4.6=3...(8) HA PHE 92 + H CYS 49 OK 21 99 - 21 - 3240/6.6=5, 2003/4.1=3, 2002/4.1=3, 771/4.6=3...(7) HA ARG 46 + H CYS 349 OK 17 83 - 21 - 6.7/138=4, 5.4/759=3, 7.9/758=2, 8.2/1993=2...(11) HD2 PRO 75 + H CYS 349 OK 16 100 - 16 - 3.8/756=2, 4.5/2672=2, 3.6/2714=2, 2706/4.5=2...(7) HA ARG 46 + H CYS 49 OK 16 83 - 19 - 6.7/138=5, 5.4/759=3, 8.2/762=2, 8.2/763=2...(7) HD2 PRO 75 + H CYS 49 OK 16 100 - 15 - 3.8/756=2, 4.5/2672=2, 2706/4.6=2, 3.6/2714=2...(7) HB3 SER 79 + H CYS 349 OK 10 100 - 10 - 2002/4.0=1, 4.0/321=1 HB3 SER 79 - H CYS 49 lone 10 100 - 10 - 2002/4.1=1, 4.0/321=1 HB3 SER 111 - H CYS 349 lone 6 99 - 6 - HB3 SER 111 - H CYS 49 lone 5 99 - 5 - HA PRO 112 - H CYS 349 lone 4 81 - 5 - HA PRO 112 - H CYS 49 lone 4 81 - 5 - HA ILE 100 - H CYS 349 lone 4 97 - 4 - HA ILE 100 - H CYS 49 lone 4 97 - 4 - QA GLY 121 - H CYS 349 lone 2 73 - 3 - QA GLY 121 - H CYS 49 lone 2 73 - 3 - HA GLN 71 - H CYS 349 lone 2 78 - 3 - HA GLN 71 - H CYS 49 lone 2 78 - 2 - HA GLN 105 - H CYS 349 lone 1 65 - 1 - HA GLN 105 - H CYS 49 lone 1 65 - 1 - Peak 758 from n15no.peaks (3.86, 8.03, 115.23 ppm; 4.46 A): 2 out of 12 assignments used, quality = 0.88: HA ARG 48 + H CYS 49 OK 76 76 - 100 - 3.6=100 HA ARG 48 + H CYS 349 OK 51 76 - 67 - 2.9/138=15, 2.5/1993=10, 770/4.6=8, 1999=8...(16) HA GLU 81 - H CYS 349 lone 6 73 - 8 - 2917=2, 3.0/337=1 HA GLU 81 - H CYS 49 lone 6 73 - 8 - 2917=2, 3.0/337=1 HD3 PRO 98 - H CYS 349 lone 3 78 - 4 - 770/4.6=1 HD3 PRO 98 - H CYS 49 lone 3 78 - 4 - 770/4.6=1 HA GLU 54 - H CYS 349 lone 3 68 - 4 - HA GLU 54 - H CYS 49 lone 3 68 - 4 - HD2 PRO 40 - H CYS 349 lone 2 96 - 2 - HD2 PRO 40 - H CYS 49 lone 2 96 - 2 - QA GLY 128 - H CYS 349 lone 1 85 - 1 - QA GLY 128 - H CYS 49 lone 1 85 - 1 - Peak 759 from n15no.peaks (3.75, 8.03, 115.23 ppm; 4.31 A): 0 out of 12 assignments used, low quality = 0.28: HA LEU 45 - H CYS 349 OK 16 98 - 16 - 1958/4.5=7, 5.4/757=2, 3.7/763=2, 1958/138=1...(6) HA LEU 45 - H CYS 49 OK 15 98 - 15 - 1958/4.6=6, 5.4/757=2, 3.7/763=1, 673/7.9=1 HA LEU 84 - H CYS 349 lone 9 98 - 9 - 3.7/762=1, 3019=1 HA LEU 84 - H CYS 49 lone 9 98 - 9 - 3.7/762=1, 3019=1 HA LEU 93 - H CYS 349 lone 6 100 - 6 - 5.4/757=2 HA LEU 93 - H CYS 49 lone 6 100 - 6 - 5.4/757=2 HA3 GLY 94 - H CYS 349 lone 4 100 - 4 - 4.4/763=2 HA3 GLY 94 - H CYS 49 lone 4 100 - 4 - 4.4/763=2 HA LEU 62 - H CYS 349 lone 2 65 - 3 - HA LEU 62 - H CYS 49 lone 2 65 - 3 - HD3 PRO 126 - H CYS 349 lone 1 78 - 1 - HD3 PRO 126 - H CYS 49 lone 1 78 - 1 - Peak 760 from n15no.peaks (3.08, 8.03, 115.23 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.93: HB2 CYS 49 + H CYS 49 OK 83 100 - 83 - 4.1=73, 1.8/761=18, 4.7/139=8, 6.1/762=4...(10) HB2 CYS 49 + H CYS 349 OK 61 100 - 61 - 1.8/761=13, 2007=11, 3.0/146=10, 70/3.0=10...(16) HD2 ARG 78 - H CYS 349 poor 10 92 - 11 - 1.8/2837=1, 3.0/2829=1, 3.0/2831=1 HD2 ARG 78 - H CYS 49 poor 10 92 - 10 - 1.8/2837=1, 3.0/2829=1 HB2 PHE 92 - H CYS 349 lone 6 73 - 8 - 3.0/757=3, 2.4/139=1 HB2 PHE 92 - H CYS 49 lone 6 73 - 8 - 3.0/757=3, 2.4/139=1 HB3 PHE 92 - H CYS 349 lone 5 65 - 8 - 3.0/757=3, 2.4/139=1 HB3 PHE 92 - H CYS 49 lone 5 65 - 8 - 3.0/757=3, 2.4/139=1 HE2 LYS 80 - H CYS 349 lone 3 100 - 3 - HE2 LYS 80 - H CYS 49 lone 3 100 - 3 - HD2 ARG 66 - H CYS 349 lone 2 97 - 2 - HD2 ARG 66 - H CYS 49 lone 2 97 - 2 - Peak 761 from n15no.peaks (2.89, 8.03, 115.23 ppm; 3.43 A): 4 out of 4 assignments used, quality = 0.91: HB3 CYS 49 + H CYS 49 OK 73 100 - 73 - 4.1=60, 1.8/760=14, 4.7/139=7, 6.1/762=3...(9) HB3 CYS 49 + H CYS 349 OK 54 100 - 54 - 1.8/760=10, 2005=10, 3.0/146=9, 73/3.0=9...(16) HB3 HIS 51 + H CYS 349 OK 18 95 - 19 - 69/3.0=3, 6.9/141=2, 72/4.0=2, 6.4/756=2...(10) HB3 HIS 51 + H CYS 49 OK 15 95 - 16 - 69/2.9=3, 6.9/139=3, 6.4/756=2, 7.4/2026=2...(8) Peak 762 from n15no.peaks (1.81, 8.03, 115.23 ppm; 3.83 A): 4 out of 24 assignments used, quality = 0.86: QB ARG 48 + H CYS 49 OK 70 71 - 99 - 3.9=98, 3.2/138=14, 2.1/763=10, 6.1/761=6...(9) QB ARG 48 + H CYS 349 OK 36 71 - 51 - 3.2/138=11, 2.5/758=8, 2.1/763=6, 1993=6...(14) HB3 ARG 74 + H CYS 349 OK 14 97 - 14 - 2672=4, 3.0/756=2, 4.5/757=2, 2.5/2673=2 HB3 ARG 74 + H CYS 49 OK 13 97 - 14 - 2672=4, 3.0/756=2, 4.5/757=2, 2.5/2673=2 HG LEU 84 - H CYS 349 lone 8 97 - 8 - 3.7/759=3, 3022=1 HG LEU 84 - H CYS 49 lone 8 97 - 8 - 3.7/759=3, 3022=1 HG3 PRO 112 - H CYS 349 lone 4 93 - 4 - HG3 PRO 112 - H CYS 49 lone 4 93 - 4 - HG LEU 87 - H CYS 349 lone 4 100 - 4 - 2.1/3097=1 HG LEU 87 - H CYS 49 lone 4 100 - 4 - 2.1/3097=1 HB ILE 100 - H CYS 49 lone 3 99 - 3 - HB ILE 100 - H CYS 349 lone 3 99 - 3 - HG LEU 86 - H CYS 349 lone 3 100 - 2 - HG LEU 86 - H CYS 49 lone 2 100 - 2 - HB3 GLU 53 - H CYS 349 lone 2 89 - 2 - HB3 GLU 53 - H CYS 49 lone 2 89 - 2 - HB3 GLU 41 - H CYS 349 lone 2 96 - 2 - HB3 GLU 41 - H CYS 49 lone 2 96 - 2 - HB3 ARG 124 - H CYS 349 lone 1 98 - 1 - HB3 ARG 124 - H CYS 49 lone 1 98 - 1 - HG2 ARG 123 - H CYS 349 lone 1 93 - 1 - HG2 ARG 123 - H CYS 49 lone 1 93 - 1 - HG2 ARG 103 - H CYS 49 lone 1 71 - 1 - HG2 ARG 103 - H CYS 349 lone 1 71 - 1 - Peak 763 from n15no.peaks (1.62, 8.03, 115.23 ppm; 4.06 A): 2 out of 14 assignments used, quality = 0.95: QG ARG 48 + H CYS 49 OK 89 99 - 90 - 4.3=82, 2.1/762=14, 4.3/138=11, 6.9/761=5...(10) QG ARG 48 + H CYS 349 OK 55 99 - 56 - 4.3/138=9, 2.1/1993=9, 3.4/758=8, 1989/4.5=8...(14) QB ALA 95 - H CYS 49 OK 21 96 - 22 - 1714/6.7=4, 777/4.6=3, 278/6.6=3, 1723/8.7=2...(9) QB ALA 95 - H CYS 349 OK 21 96 - 22 - 1714/7.2=3, 777/4.6=3, 1722/6.6=3, 1723/8.8=2...(9) HG LEU 45 - H CYS 349 OK 14 98 - 15 - 3.7/759=5, 747/4.5=2, 1176/3.6=1, 6.8/757=1 HG LEU 45 - H CYS 49 OK 14 98 - 14 - 3.7/759=5, 747/4.6=2, 1176/3.6=1 QG ARG 46 - H CYS 349 OK 12 76 - 16 - 3.3/757=3, 6.1/759=3, 7.8/138=3, 747/4.5=2...(7) QB ALA 43 - H CYS 349 OK 12 92 - 13 - 7.2/759=2, 777/4.6=1, 747/4.5=1, 1176/3.6=1 QB ALA 43 - H CYS 49 OK 11 92 - 12 - 7.2/759=2, 777/4.6=1, 747/4.6=1 QG ARG 46 - H CYS 49 OK 10 76 - 13 - 7.8/138=3, 3.3/757=3, 6.1/759=2, 1176/3.6=1 HG2 LYS 80 - H CYS 349 lone 7 100 - 7 - HG2 LYS 80 - H CYS 49 lone 7 100 - 7 - ?HB3 LEU 73 - H CYS 349 lone 0 45 - 1 - ?HB3 LEU 73 - H CYS 49 lone 0 45 - 1 - Peak 764 from n15no.peaks (1.97, 8.13, 115.07 ppm; 3.15 A): 0 out of 24 assignments used, low quality = 0.33: HB2 LEU 65 - H LEU 393 OK 18 85 - 22 - 1.8/765=3, 3.1/2399=3, 3.1/2407=2, 4.0/201=1...(9) HB2 LEU 65 - H LEU 93 OK 18 85 - 21 - 1.8/765=3, 3.1/2399=3, 3.1/2407=2, 4.0/201=1...(8) QG PRO 75 - H LEU 393 lone 4 81 - 5 - QG PRO 75 - H LEU 93 lone 4 81 - 5 - 2718=1 HB3 GLN 101 - H LEU 393 lone 4 92 - 4 - 4.6/439=1 HB3 GLN 101 - H LEU 93 lone 4 92 - 4 - 4.6/439=1 QB ARG 70 - H LEU 393 lone 4 95 - 4 - QB ARG 70 - H LEU 93 lone 4 95 - 4 - HB VAL 104 - H LEU 393 lone 2 100 - 2 - HB VAL 104 - H LEU 93 lone 2 100 - 2 - QB GLU 76 - H LEU 393 lone 2 71 - 3 - QB GLU 76 - H LEU 93 lone 2 71 - 3 - HB3 PRO 98 - H LEU 393 lone 1 76 - 2 - HB3 PRO 98 - H LEU 93 lone 1 76 - 2 - HB2 GLU 53 - H LEU 93 lone 1 99 - 1 - HB2 PRO 109 - H LEU 393 lone 1 71 - 2 - HB2 GLU 53 - H LEU 393 lone 1 99 - 1 - HB2 PRO 109 - H LEU 93 lone 1 71 - 2 - QB ARG 123 - H LEU 393 lone 1 99 - 1 - QB ARG 123 - H LEU 93 lone 1 99 - 1 - HB3 PRO 126 - H LEU 393 lone 1 90 - 1 - HB3 PRO 126 - H LEU 93 lone 1 90 - 1 - HB3 GLU 81 - H LEU 393 lone 1 68 - 1 - HB3 GLU 81 - H LEU 93 lone 1 68 - 1 - Peak 765 from n15no.peaks (1.36, 8.13, 115.07 ppm; 3.63 A): 2 out of 12 assignments used, quality = 0.96: HB3 LEU 93 + H LEU 93 OK 87 100 - 87 - 4.0=73, 1.8/3281=9, 3.0/3285=8, 3.1/767=7...(16) HB3 LEU 93 + H LEU 393 OK 72 100 - 72 - 3282=12, 1.8/3281=7, 3.0/3285=7, 875/3.0=7...(29) HB3 LEU 65 - H LEU 393 OK 32 92 - 34 - 1.8/764=10, 3.1/2399=4, 3.1/2407=2, 2390=2...(12) HB3 LEU 65 - H LEU 93 OK 31 92 - 34 - 1.8/764=9, 3.1/2399=4, 3.1/2407=2, 875/3.0=2...(12) HB3 LEU 45 - H LEU 393 OK 17 68 - 26 - 1870=2, 875/3.0=2, 3.0/443=2, 3257/4.0=2...(12) HB3 LEU 45 - H LEU 93 OK 17 68 - 25 - 1870=2, 875/3.0=2, 3.0/443=2, 3257/4.0=2...(11) HG LEU 62 - H LEU 393 OK 16 60 - 27 - 2.1/1173=5, 2300=3, 2.1/2304=3, 3.0/1877=2...(11) HG LEU 62 - H LEU 93 OK 16 60 - 27 - 2.1/1173=5, 2300=3, 2.1/2304=3, 3.0/1877=2...(10) HB3 LEU 86 - H LEU 393 lone 1 68 - 2 - HB3 LEU 86 - H LEU 93 lone 1 68 - 2 - ?HB3 LEU 73 - H LEU 393 lone 1 81 - 1 - ?HB3 LEU 73 - H LEU 93 lone 1 81 - 1 - Peak 766 from n15no.peaks (0.92, 8.13, 115.07 ppm; 3.60 A): 4 out of 16 assignments used, quality = 0.97: QD1 LEU 93 + H LEU 93 OK 74 96 - 77 - 4.7=45, 2.1/3285=9, 2.1/767=8, 3.1/3282=8...(18) QD1 LEU 93 + H LEU 393 OK 67 96 - 70 - 2.1/3285=8, 2.1/767=8, 3300=7, 3.1/3282=7...(32) HB3 LEU 96 + H LEU 393 OK 39 100 - 39 - 3.2/768=7, ~3260=4, ~3261=4, 390/3.0=3...(15) HB3 LEU 96 + H LEU 93 OK 38 100 - 38 - 3.2/768=7, ~3260=4, ~3261=4, 390/3.0=3...(16) QD1 LEU 118 - H LEU 393 OK 15 98 - 15 - 3923=5, 390/3.0=1, 3919/4.4=1, 395/4.0=1 QD1 LEU 118 - H LEU 93 OK 15 98 - 15 - 3923=5, 390/3.0=1, 3919/4.5=1, 395/4.0=1 QD2 LEU 118 - H LEU 393 OK 13 99 - 14 - 2.1/3923=5, 3914/4.4=1 QD2 LEU 118 - H LEU 93 OK 13 99 - 14 - 2.1/3923=5, 3914/4.5=1 QG1 VAL 88 - H LEU 393 OK 12 90 - 13 - 2769/4.7=4, 2760/4.4=2, 2769/421=1 QG1 VAL 88 - H LEU 93 OK 11 90 - 12 - 2769/4.7=4, 2760/4.5=1 QG2 ILE 100 - H LEU 93 lone 6 76 - 8 - 1673/4.5=1 QG2 ILE 100 - H LEU 393 lone 6 76 - 8 - 1673/4.4=1 QG1 VAL 77 - H LEU 393 lone 4 83 - 5 - QG1 VAL 77 - H LEU 93 lone 4 83 - 4 - ?HB3 LEU 73 - H LEU 393 lone 3 100 - 3 - ?HB3 LEU 73 - H LEU 93 lone 3 100 - 3 - Peak 767 from n15no.peaks (0.78, 8.13, 115.07 ppm; 3.49 A): 5 out of 8 assignments used, quality = 0.94: QD2 LEU 93 + H LEU 93 OK 62 85 - 73 - 4.7=41, 2.1/3285=8, 3.1/3282=8, 391/3.0=8...(16) QD2 LEU 93 + H LEU 393 OK 57 85 - 68 - 2.1/3285=8, 391/3.0=7, 2.1/766=7, 3294=7...(30) QD1 LEU 65 + H LEU 393 OK 31 71 - 44 - 3.1/764=7, 2401/4.7=5, 2395/4.4=4, 3230/3.6=4...(17) QD1 LEU 65 + H LEU 93 OK 30 71 - 43 - 3.1/764=6, 2401/4.7=5, 2395/4.5=4, 3230/3.6=4...(16) ?HB3 LEU 73 + H LEU 393 OK 26 97 - 27 - 149/4.4=4, 3230/3.6=3, 3233/4.3=2, 1170/4.7=2...(12) ?HB3 LEU 73 - H LEU 93 OK 25 97 - 26 - 149/4.5=3, 3230/3.6=3, 1170/4.7=2, 3233/4.4=2...(12) HG LEU 73 - H LEU 393 OK 16 95 - 17 - 2.1/1173=3, 3.0/768=2, 149/4.4=2, 391/3.0=2...(6) HG LEU 73 - H LEU 93 OK 15 95 - 16 - 2.1/1173=3, 3.0/768=2, 149/4.5=2, 391/3.0=1...(6) Peak 768 from n15no.peaks (0.56, 8.13, 115.07 ppm; 4.53 A): 4 out of 4 assignments used, quality = 0.91: QD1 LEU 96 + H LEU 393 OK 63 85 - 75 - 3261/3.0=12, ~3260=10, 148/4.4=10, 3318/4.7=9...(29) QD1 LEU 96 + H LEU 93 OK 62 85 - 73 - 3261/3.0=12, ~3260=10, 148/4.5=9, 3318/4.7=9...(27) ?HB3 LEU 73 + H LEU 393 OK 20 79 - 25 - 3261/3.0=4, 148/4.4=4, 1181/4.6=4, 3258/4.0=4...(7) ?HB3 LEU 73 + H LEU 93 OK 19 79 - 24 - 3261/3.0=4, 148/4.5=3, 1181/4.6=3, 3258/4.0=3...(7) Peak 769 from n15no.peaks (4.14, 6.89, 122.73 ppm; 3.41 A): 2 out of 14 assignments used, quality = 1.00: HA PHE 50 + H PHE 50 OK 100 100 - 100 - 3.0=100 HA PHE 50 + H PHE 350 OK 60 100 - 60 - 3.0/775=10, 3.0/772=9, 2027=9, 3.6/140=6...(22) HA GLN 64 - H PHE 350 poor 9 73 - 12 - 6.1/779=2, 81/4.5=1, 82/4.1=1, 79/4.1=1 HA GLN 64 - H PHE 50 poor 8 73 - 11 - 6.1/779=2, 81/4.6=1, 82/4.0=1 HD2 PRO 112 - H PHE 350 lone 7 97 - 8 - 2.3/776=2 HD2 PRO 112 - H PHE 50 lone 7 97 - 7 - 2.3/776=2 HA GLU 99 - H PHE 350 lone 7 99 - 7 - 2027=1 HA ARG 74 - H PHE 350 lone 7 96 - 7 - 6.4/778=1, 2670/4.6=1 HA ARG 74 - H PHE 50 lone 7 96 - 7 - 6.4/778=1, 2670/4.6=1 HA GLU 99 - H PHE 50 lone 7 99 - 6 - 2027=1 HA ALA 102 - H PHE 350 lone 5 96 - 5 - HA ALA 102 - H PHE 50 lone 5 96 - 5 - HA PRO 98 - H PHE 350 lone 4 89 - 4 - HA PRO 98 - H PHE 50 lone 4 89 - 4 - Peak 770 from n15no.peaks (3.85, 6.89, 122.73 ppm; 4.56 A): 2 out of 14 assignments used, quality = 0.73: HA ARG 48 + H PHE 350 OK 50 90 - 55 - 3.6/141=16, 1997=10, 5.4/145=8, 758/4.6=7...(14) HA ARG 48 + H PHE 50 OK 47 90 - 52 - 7.0=27, 3.6/139=16, 6.0/773=7, 3.4/777=5...(8) HD3 PRO 98 - H PHE 350 lone 7 92 - 7 - 8.5/777=1, 3.0/3443=1 HD3 PRO 98 - H PHE 50 lone 7 92 - 7 - 8.5/777=1 HA GLU 54 - H PHE 350 lone 5 85 - 6 - 2186/4.6=2 HA GLU 54 - H PHE 50 lone 5 85 - 6 - 2186/4.6=2 HA GLU 81 - H PHE 350 lone 4 89 - 4 - 2917/4.6=1 HA GLU 81 - H PHE 50 lone 4 89 - 4 - 2917/4.6=1 HD2 PRO 40 - H PHE 350 lone 2 100 - 2 - HD2 PRO 40 - H PHE 50 lone 2 100 - 2 - QA GLY 128 - H PHE 350 lone 1 96 - 1 - QA GLY 128 - H PHE 50 lone 1 96 - 1 - HD2 PRO 126 - H PHE 350 lone 1 63 - 1 - HD2 PRO 126 - H PHE 50 lone 1 63 - 1 - Peak 771 from n15no.peaks (4.00, 6.89, 122.73 ppm; 4.81 A): 8 out of 20 assignments used, quality = 0.80: HA PHE 92 + H PHE 350 OK 34 99 - 35 - 3240/4.5=12, 2003/4.1=5, 2002/4.1=4, 757/4.6=4...(11) HA PHE 92 + H PHE 50 OK 33 99 - 33 - 3240/4.6=11, 2003/4.7=4, 2002/4.7=4, 757/4.6=4...(11) HA ARG 46 + H PHE 350 OK 15 83 - 18 - 7.9/770=4, 757/4.6=3, 8.2/777=2, 2003/4.1=2...(8) HA ARG 46 + H PHE 50 OK 14 83 - 17 - 7.9/770=4, 757/4.6=3, 8.2/777=2, 5.9/772=1...(8) HD2 PRO 75 + H PHE 350 OK 12 100 - 12 - 757/4.6=3, 7.5/778=2, 2003/4.1=2, 2002/4.1=1 HB3 SER 79 + H PHE 350 OK 12 100 - 12 - 4.0/325=4, 2002/4.1=2, 757/4.6=2, 2003/4.1=1 HD2 PRO 75 + H PHE 50 OK 12 100 - 12 - 757/4.6=3, 7.5/778=2, 2003/4.7=1, 2002/4.7=1 HB3 SER 79 + H PHE 50 OK 12 100 - 11 - 4.0/325=4, 757/4.6=2, 2002/4.7=1, 2003/4.7=1 HB3 SER 111 - H PHE 350 lone 10 99 - 10 - 6.7/776=2, 3733/2.9=1, 4.6/769=1 HA PRO 112 - H PHE 350 poor 9 81 - 11 - 3.8/776=3, 3.6/769=1, 1036/2.9=1 HA ILE 100 - H PHE 350 lone 9 97 - 9 - 3.0/776=2 HB3 SER 111 - H PHE 50 lone 9 99 - 9 - 6.7/776=2, 3733/3.0=1 HA PRO 112 - H PHE 50 poor 9 81 - 11 - 3.8/776=3, 3.6/769=1 HA ILE 100 - H PHE 50 lone 9 97 - 9 - 3.0/776=2 QA GLY 121 - H PHE 350 lone 4 73 - 6 - 5.5/628=2 QA GLY 121 - H PHE 50 lone 4 73 - 6 - 5.5/628=2 HA GLN 71 - H PHE 350 lone 4 78 - 5 - 8.4/778=2 HA GLN 71 - H PHE 50 lone 4 78 - 5 - 8.4/778=2 HA GLN 105 - H PHE 350 lone 2 65 - 2 - HA GLN 105 - H PHE 50 lone 1 65 - 2 - Peak 772 from n15no.peaks (3.26, 6.89, 122.73 ppm; 3.24 A): 4 out of 14 assignments used, quality = 0.89: HB2 PHE 50 + H PHE 50 OK 68 100 - 68 - 4.0=52, 1.8/775=15, 4.6/140=5, ~81=4...(9) HB2 PHE 50 + H PHE 350 OK 57 100 - 57 - 1.8/775=12, 2021=12, 3.0/769=6, 81/4.1=5...(18) HB2 PHE 47 + H PHE 350 OK 11 97 - 12 - 6.1/770=3, 7.9/141=2, 8.6/145=1 HB2 PHE 47 + H PHE 50 OK 10 97 - 11 - 6.1/770=2, 7.9/139=2 HA LEU 73 - H PHE 350 lone 4 63 - 6 - 3.0/778=3 HA LEU 73 - H PHE 50 lone 4 63 - 6 - 3.0/778=3 HD3 PRO 97 - H PHE 350 lone 3 65 - 5 - 5.9/777=1 HD3 PRO 97 - H PHE 50 lone 3 65 - 5 - 5.9/777=1 QD ARG 46 - H PHE 350 lone 3 98 - 3 - QD ARG 46 - H PHE 50 lone 3 98 - 3 - HD2 ARG 108 - H PHE 350 lone 2 99 - 2 - HD2 ARG 108 - H PHE 50 lone 2 99 - 2 - QD ARG 103 - H PHE 350 lone 1 85 - 2 - QD ARG 103 - H PHE 50 lone 1 85 - 2 - Peak 773 from n15no.peaks (3.08, 6.89, 122.73 ppm; 4.36 A): 2 out of 12 assignments used, quality = 0.96: HB2 CYS 49 + H PHE 50 OK 90 100 - 90 - 4.7=82, 4.1/139=13, 1.8/774=9, 6.6/2017=6...(11) HB2 CYS 49 + H PHE 350 OK 64 100 - 64 - 4.1/141=13, 3.0/145=12, 70/3.6=12, 2006=9...(15) HD2 ARG 78 - H PHE 350 OK 11 92 - 12 - 2813/6.4=5, 6.4/325=2, 760/4.6=1, 68/3.6=1 HD2 ARG 78 - H PHE 50 OK 11 92 - 12 - 2813/6.5=5, 6.4/325=2, 760/4.6=1, 68/3.6=1 HD2 ARG 66 - H PHE 350 lone 8 97 - 9 - 3.3/776=3, 8.4/779=2, 2.5/777=1 HB2 PHE 92 - H PHE 350 poor 8 73 - 11 - 3.0/771=4, 68/3.6=1, 7.5/776=1 HD2 ARG 66 - H PHE 50 lone 8 97 - 9 - 3.3/776=3, 8.4/779=2, 2.5/777=1 HB2 PHE 92 - H PHE 50 poor 8 73 - 11 - 3.0/771=4, 68/3.6=1, 7.5/776=1 HB3 PHE 92 - H PHE 350 poor 7 65 - 11 - 3.0/771=4, 7.5/776=1 HB3 PHE 92 - H PHE 50 poor 7 65 - 10 - 3.0/771=4, 7.5/776=1 HE2 LYS 80 - H PHE 350 lone 3 100 - 3 - HE2 LYS 80 - H PHE 50 lone 3 100 - 3 - Peak 774 from n15no.peaks (2.86, 6.89, 122.73 ppm; 4.39 A): 4 out of 6 assignments used, quality = 0.96: HB3 CYS 49 + H PHE 50 OK 69 76 - 91 - 4.7=84, 1.8/773=15, 4.1/139=13, 6.6/2017=6...(9) HB3 HIS 51 + H PHE 50 OK 53 93 - 57 - 6.9=25, 4.0/140=11, 2038/3.0=8, ~2041=6...(12) HB3 CYS 49 + H PHE 350 OK 47 76 - 62 - 4.1/141=13, 3.0/145=12, 1.8/773=11, 73/3.6=9...(15) HB3 HIS 51 + H PHE 350 OK 47 93 - 50 - 4.0/143=9, 2055/4.6=7, 2038/2.9=7, 2039/6.4=6...(15) QD ARG 48 - H PHE 350 OK 34 85 - 40 - 4.3/770=8, 5.6/141=8, 2.1/777=6, 1173/6.9=5...(10) QD ARG 48 - H PHE 50 OK 32 85 - 37 - 8.9=12, 5.6/139=8, 4.3/770=8, 2.1/777=6...(7) Peak 775 from n15no.peaks (2.62, 6.89, 122.73 ppm; 3.30 A): 4 out of 10 assignments used, quality = 0.90: HB3 PHE 50 + H PHE 50 OK 69 99 - 70 - 4.0=55, 1.8/772=14, 4.6/140=5, ~81=4...(9) HB3 PHE 50 + H PHE 350 OK 58 99 - 58 - 2017=12, 1.8/772=12, 3.0/769=6, 78/2.9=6...(18) HD3 ARG 44 + H PHE 350 OK 11 95 - 12 - 3.0/779=3, 78/2.9=2, 81/4.1=2, ~2035=1 HD3 ARG 44 + H PHE 50 OK 11 95 - 12 - 3.0/779=3, 78/3.0=2, 81/4.0=2, ~2035=1 HB2 CYS 69 - H PHE 350 lone 3 83 - 4 - 7.1/778=2 HB2 CYS 69 - H PHE 50 lone 3 83 - 4 - 7.1/778=2 HG2 MET 83 - H PHE 350 lone 1 68 - 2 - HG2 MET 83 - H PHE 50 lone 1 68 - 2 - HB3 ASP 37 - H PHE 350 lone 1 87 - 1 - HB3 ASP 37 - H PHE 50 lone 1 87 - 1 - Peak 776 from n15no.peaks (1.84, 6.89, 122.73 ppm; 4.64 A): 0 out of 18 assignments used, low quality = 0.00: QB ARG 66 - H PHE 350 poor 10 71 - 14 - 5.8/779=5, 7.9/778=3, 2.1/777=1, 3.3/773=1 QB ARG 66 - H PHE 50 poor 10 71 - 14 - 5.8/779=5, 7.9/778=3, 2.1/777=1, 3.3/773=1 HG2 GLN 91 - H PHE 350 lone 9 100 - 9 - 6.8/771=2, 2045/7.3=2, 3214/779=1 HG2 GLN 91 - H PHE 50 lone 9 100 - 9 - 2045/6.9=2, 6.8/771=2, 3214/779=1 HG3 PRO 112 - H PHE 350 lone 8 93 - 9 - 2.3/769=1, 3.8/771=1, 3781/2.9=1 HG3 PRO 112 - H PHE 50 lone 8 93 - 8 - 2.3/769=1, 3.8/771=1 HB ILE 100 - H PHE 350 lone 4 81 - 5 - 3.0/771=1 HB ILE 100 - H PHE 50 lone 4 81 - 5 - 3.0/771=1 HG2 ARG 103 - H PHE 350 lone 3 100 - 2 - HG2 ARG 103 - H PHE 50 lone 2 100 - 2 - HG LEU 84 - H PHE 350 lone 2 89 - 2 - HG LEU 84 - H PHE 50 lone 2 89 - 2 - HB2 LEU 122 - H PHE 350 lone 2 96 - 2 - HB2 LEU 122 - H PHE 50 lone 2 96 - 2 - HG2 ARG 123 - H PHE 350 lone 1 93 - 1 - HG2 ARG 123 - H PHE 50 lone 1 93 - 1 - HG LEU 87 - H PHE 350 lone 1 65 - 1 - HG LEU 87 - H PHE 50 lone 1 65 - 1 - Peak 777 from n15no.peaks (1.62, 6.89, 122.73 ppm; 4.39 A): 4 out of 14 assignments used, quality = 0.94: QG ARG 48 + H PHE 50 OK 52 100 - 52 - 7.6=19, 4.3/139=12, 3.4/770=10, 6.9/773=5...(12) QG ARG 48 + H PHE 350 OK 52 100 - 52 - 4.3/141=12, 3.4/770=10, 6.0/145=6, 763/4.6=5...(16) QB ALA 95 + H PHE 350 OK 50 100 - 50 - 1714/4.1=9, 1718/6.4=7, 1722/4.5=7, 1723/6.5=7...(14) QB ALA 95 + H PHE 50 OK 49 100 - 50 - 1714/4.0=9, 1718/6.5=7, 278/4.6=7, 1723/6.5=7...(14) QB ALA 43 - H PHE 350 OK 22 99 - 22 - 1631/6.4=3, 6.2/779=3, 2008/4.1=2, 278/4.5=2...(8) QB ALA 43 - H PHE 50 OK 21 99 - 22 - 1631/6.5=3, 6.2/779=3, 2008/4.0=2, 278/4.6=2...(9) HG LEU 45 - H PHE 350 OK 13 100 - 14 - 278/4.5=2, 2008/4.1=1, 2012/4.1=1, 763/4.6=1 HG LEU 45 - H PHE 50 OK 13 100 - 13 - 278/4.6=2, 2008/4.0=1, 2012/4.0=1, 763/4.6=1 QG ARG 66 - H PHE 350 OK 11 68 - 16 - 2.1/776=4, 6.7/779=3, 8.2/778=2, 2.5/773=1 QG ARG 66 - H PHE 50 OK 11 68 - 16 - 2.1/776=4, 6.7/779=3, 8.2/778=2, 2.5/773=1 HG2 LYS 80 - H PHE 350 lone 8 100 - 8 - 7.9/325=1 HG2 LYS 80 - H PHE 50 lone 8 100 - 8 - 7.9/325=1 ?HB3 LEU 73 - H PHE 350 lone 0 46 - 1 - ?HB3 LEU 73 - H PHE 50 lone 0 46 - 1 - Peak 778 from n15no.peaks (1.05, 6.89, 122.73 ppm; 4.71 A): 4 out of 4 assignments used, quality = 0.83: QD1 LEU 68 + H PHE 350 OK 45 100 - 45 - 2510/4.5=14, 2509=10, 2013/4.1=9, 2009/4.1=9...(9) QD1 LEU 68 + H PHE 50 OK 45 100 - 45 - 2510/4.6=14, 2509=10, 2013/4.0=9, 2009/4.0=9...(9) ?HB3 LEU 73 + H PHE 350 OK 25 100 - 25 - 279/4.5=7, 2013/4.1=7, 2009/4.1=7, 269/6.5=4...(6) ?HB3 LEU 73 + H PHE 50 OK 24 100 - 24 - 279/4.6=7, 2013/4.0=6, 2009/4.0=6, 269/6.5=4...(6) Peak 779 from n15no.peaks (0.60, 6.89, 122.73 ppm; 4.28 A): 4 out of 6 assignments used, quality = 0.78: QD2 LEU 65 + H PHE 350 OK 38 100 - 39 - 281/4.5=9, 2370/4.1=7, 2014/4.1=7, 2035/2.9=6...(10) QD2 LEU 65 + H PHE 50 OK 38 100 - 38 - 281/4.6=8, 2370/4.0=7, 2014/4.0=7, 2035/3.0=6...(10) HG2 ARG 44 + H PHE 350 OK 25 100 - 25 - 2011/4.1=5, 2035/2.9=4, 2014/4.1=4, 281/4.5=4...(7) HG2 ARG 44 + H PHE 50 OK 24 100 - 24 - 2011/4.0=5, 2035/3.0=4, 2014/4.0=4, 281/4.6=4...(7) ?HB3 LEU 73 - H PHE 350 lone 8 83 - 9 - 281/4.5=2, 2035/2.9=2, 2014/4.1=2, 2011/4.1=2 ?HB3 LEU 73 - H PHE 50 lone 8 83 - 9 - 2035/3.0=2, 281/4.6=2, 2014/4.0=2, 2011/4.0=2 Peak 781 from n15no.peaks (3.26, 7.72, 126.92 ppm; 4.34 A): 2 out of 16 assignments used, quality = 0.98: HB2 PHE 50 + H HIS 51 OK 93 100 - 93 - 4.6=84, 3.0/796=19, 2.5/75=14, 2021/4.6=11...(15) HB2 PHE 50 + H HIS 351 OK 73 100 - 73 - 3.0/796=13, 1.8/785=12, 2.5/75=11, 2024=10...(19) HD3 PRO 97 - H HIS 351 OK 16 83 - 20 - 3421/6.3=6, 3382/6.4=3, 3420/8.3=3, 5.9/787=3 HD3 PRO 97 - H HIS 51 OK 16 83 - 19 - 3421/6.5=5, 3382/6.2=3, 5.9/787=3, 3420/8.6=3 HB2 PHE 47 - H HIS 351 poor 9 89 - 10 - 772/4.6=2, 1976/6.4=2, 273/4.5=1, 83/4.3=1 HB2 PHE 47 - H HIS 51 poor 9 89 - 10 - 1976/6.2=2, 772/4.6=2, 273/4.4=1, 83/4.6=1 HA LEU 73 - H HIS 351 lone 5 81 - 6 - 83/4.3=1 QD ARG 46 - H HIS 351 lone 4 100 - 4 - QD ARG 46 - H HIS 51 lone 4 100 - 4 - HA LEU 73 - H HIS 51 lone 4 81 - 5 - HD2 ARG 108 - H HIS 351 lone 2 92 - 3 - QD ARG 103 - H HIS 351 lone 2 96 - 3 - HD2 ARG 108 - H HIS 51 lone 2 92 - 3 - QD ARG 103 - H HIS 51 lone 2 96 - 2 - HD2 ARG 70 - H HIS 351 lone 1 63 - 1 - HD2 ARG 70 - H HIS 51 lone 1 63 - 1 - Peak 782 from n15no.peaks (2.96, 7.72, 126.92 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.96: HB2 HIS 51 + H HIS 51 OK 86 99 - 87 - 4.0=77, 1.8/784=15, 790/4.6=9, 4.0/320=6...(11) HB2 HIS 51 + H HIS 351 OK 68 99 - 68 - 2057=12, 1.8/784=12, 87/3.0=12, 3.0/144=10...(19) HE3 LYS 80 - H HIS 351 lone 1 60 - 1 - HE3 LYS 80 - H HIS 51 lone 1 60 - 1 - Peak 784 from n15no.peaks (2.89, 7.72, 126.92 ppm; 3.58 A): 3 out of 4 assignments used, quality = 0.95: HB3 HIS 51 + H HIS 51 OK 80 95 - 85 - 4.0=72, 1.8/782=20, 2054/4.6=8, 4.0/320=6...(11) HB3 HIS 51 + H HIS 351 OK 64 95 - 68 - 1.8/782=15, 2055=11, 2039/3.0=11, 3.0/144=10...(20) HB3 CYS 49 + H HIS 51 OK 28 100 - 28 - 8.2=8, 4.7/140=6, 5.9/796=5, 6.6/781=3...(8) HB3 CYS 49 - H HIS 351 OK 26 100 - 27 - 4.7/143=5, 2004/4.6=4, 73/6.3=3, 5.9/796=3...(12) Peak 785 from n15no.peaks (2.62, 7.72, 126.92 ppm; 4.59 A): 2 out of 10 assignments used, quality = 1.00: HB3 PHE 50 + H HIS 51 OK 99 99 - 100 - 4.6=100 HB3 PHE 50 + H HIS 351 OK 76 99 - 77 - 3.0/796=13, 1.8/781=13, 2.5/75=12, 2018=11...(18) HD3 ARG 44 - H HIS 51 OK 20 95 - 21 - ~649=6, 78/3.6=3, 81/4.6=3, 274/4.4=2...(7) HD3 ARG 44 - H HIS 351 OK 19 95 - 20 - ~649=5, 81/4.3=3, 78/3.6=3, 274/4.5=2...(7) HB2 CYS 69 - H HIS 351 lone 4 83 - 5 - HB2 CYS 69 - H HIS 51 lone 4 83 - 5 - HG2 MET 83 - H HIS 351 lone 2 68 - 2 - HG2 MET 83 - H HIS 51 lone 2 68 - 2 - HB3 ASP 37 - H HIS 351 lone 2 87 - 2 - HB3 ASP 37 - H HIS 51 lone 2 87 - 2 - Peak 786 from n15no.peaks (2.27, 7.72, 126.92 ppm; 5.12 A): 10 out of 26 assignments used, quality = 0.95: QG GLU 54 + H HIS 351 OK 44 98 - 45 - 2191/6.3=9, 2047/3.8=5, 2042/3.8=5, 2190/8.3=5...(18) QG GLU 54 + H HIS 51 OK 42 98 - 43 - 2191/6.5=8, 2047/4.0=4, 2190/8.6=4, 2042/4.0=4...(17) HG2 PRO 97 + H HIS 351 OK 27 97 - 28 - 3429/8.3=5, 2042/3.8=4, 2047/3.8=3, 243/6.3=3...(9) HB2 GLN 64 + H HIS 351 OK 26 97 - 27 - 275/4.5=5, 2042/3.8=4, 2047/3.8=4, 264/6.3=3...(8) HB2 GLN 64 + H HIS 51 OK 25 97 - 26 - 275/4.4=5, 2042/4.0=3, 2047/4.0=3, 264/6.4=3...(8) HG2 PRO 97 + H HIS 51 OK 25 97 - 26 - 3429/8.6=5, 243/6.5=3, 2.3/781=3, 2042/4.0=3...(9) HG2 PRO 58 + H HIS 351 OK 17 96 - 18 - 2179/8.3=5, 243/6.3=2, 2042/3.8=2, 2047/3.8=2...(7) HG2 PRO 58 + H HIS 51 OK 16 96 - 17 - 2179/8.6=4, 243/6.5=2, 2158/5.9=2, 2177/7.7=1...(7) HB VAL 119 + H HIS 351 OK 12 100 - 12 - 243/6.3=2, 275/4.5=1, 3962/6.3=1, 2042/3.8=1...(6) HB VAL 119 + H HIS 51 OK 11 100 - 11 - 243/6.5=2, 275/4.4=2, 3966/4.6=1 HG3 GLU 114 - H HIS 351 lone 7 100 - 7 - 2191/6.3=1 HG3 GLU 114 - H HIS 51 lone 7 100 - 7 - 2191/6.5=1 HG2 PRO 40 - H HIS 351 lone 6 99 - 6 - HG2 PRO 40 - H HIS 51 lone 6 99 - 6 - HB2 LEU 89 - H HIS 351 lone 4 99 - 4 - HG3 GLU 67 - H HIS 351 lone 4 85 - 5 - HB2 LEU 89 - H HIS 51 lone 4 99 - 4 - HB2 PRO 38 - H HIS 351 lone 4 99 - 4 - HG3 GLU 67 - H HIS 51 lone 4 85 - 4 - HB2 PRO 38 - H HIS 51 lone 4 99 - 3 - QB GLN 107 - H HIS 351 lone 3 68 - 4 - QB GLN 107 - H HIS 51 lone 3 68 - 4 - 275/4.4=1 HG3 GLU 76 - H HIS 51 lone 2 97 - 2 - HG3 GLU 76 - H HIS 351 lone 2 97 - 2 - HG3 GLU 85 - H HIS 351 lone 2 93 - 2 - HG3 GLU 85 - H HIS 51 lone 2 93 - 2 - Peak 787 from n15no.peaks (1.61, 7.72, 126.92 ppm; 5.08 A): 3 out of 16 assignments used, quality = 0.97: QB ALA 95 + H HIS 351 OK 79 100 - 79 - 1718/3.0=23, 1727/4.5=16, 1714/4.3=11, 1723/6.3=11...(25) QB ALA 95 + H HIS 51 OK 77 100 - 77 - 1718/3.0=22, 1727/4.6=16, 1723/6.4=10, 1714/4.6=10...(24) QB ALA 43 + H HIS 351 OK 40 100 - 40 - 1631/3.0=10, ~740=4, 2046/3.8=3, 792/4.5=3...(15) QB ALA 43 - H HIS 51 OK 38 100 - 38 - 1631/3.0=10, ~740=4, 792/4.6=3, 2046/4.0=3...(14) QG ARG 48 - H HIS 351 OK 35 99 - 35 - 777/4.6=5, 7.6/143=5, 8.3/75=3, 2046/3.8=3...(14) QG ARG 48 - H HIS 51 OK 32 99 - 32 - 7.6/143=6, 8.9/796=4, 8.3/75=4, 763/7.9=4...(12) HG LEU 45 - H HIS 351 OK 15 100 - 16 - 278/4.5=2, 2012/4.3=2, 2008/4.3=2, 267/6.3=1 HG LEU 45 - H HIS 51 OK 15 100 - 15 - 278/4.4=2, 2008/4.6=2, 2012/4.6=2, 267/6.4=1 QG ARG 66 - H HIS 351 OK 13 85 - 15 - 6.7/2406=2, 792/4.5=1, 2418/6.2=1, 2051/3.8=1 QG ARG 66 - H HIS 51 OK 12 85 - 14 - 6.7/2406=2, 792/4.6=1, 2418/5.9=1, 2051/4.0=1 HG2 LYS 80 - H HIS 351 lone 9 96 - 9 - 2855/3.8=1, 2046/3.8=1 HG2 LYS 80 - H HIS 51 lone 8 96 - 9 - 2855/4.0=1 QG ARG 74 - H HIS 351 lone 4 73 - 6 - QG ARG 74 - H HIS 51 lone 4 73 - 5 - ?HB3 LEU 73 - H HIS 351 lone 1 47 - 2 - ?HB3 LEU 73 - H HIS 51 lone 1 47 - 2 - Peak 788 from n15no.peaks (4.10, 8.30, 125.12 ppm; 3.68 A): 2 out of 14 assignments used, quality = 1.00: HA TYR 52 + H TYR 52 OK 100 100 - 100 - 3.0=100 HA TYR 52 + H TYR 352 OK 63 100 - 64 - 2072=13, 2.5/2066=12, 3.7/149=9, 90/3.4=7...(18) HD2 PRO 58 - H TYR 352 OK 29 100 - 29 - 2.3/795=6, 2180/6.5=4, 41/4.5=4, 91/3.4=3...(10) HD2 PRO 58 - H TYR 52 OK 29 100 - 29 - 2.3/795=6, 2180/6.5=4, 41/4.6=4, 91/3.4=3...(9) HA GLN 64 - H TYR 52 poor 9 73 - 12 - 2072=2 HA GLN 64 - H TYR 352 poor 9 73 - 12 - 2072=2 HA ALA 63 - H TYR 352 lone 8 100 - 8 - 2.9/148=2 HA ALA 63 - H TYR 52 lone 8 100 - 8 - 2.9/148=2 HA GLU 114 - H TYR 52 lone 4 98 - 4 - HA GLU 114 - H TYR 352 lone 4 98 - 4 - HA LEU 68 - H TYR 352 lone 3 60 - 4 - 2516=1 HA LEU 68 - H TYR 52 lone 3 60 - 4 - 2516=1 HA GLU 85 - H TYR 352 lone 1 76 - 1 - HA GLU 85 - H TYR 52 lone 1 76 - 1 - Peak 789 from n15no.peaks (3.82, 8.30, 125.12 ppm; 5.06 A): 6 out of 32 assignments used, quality = 0.99: HA GLU 54 + H TYR 52 OK 58 92 - 63 - 8.5=21, 2184/4.6=13, 2183/6.5=9, 2.5/794=8...(17) HD3 PRO 58 + H TYR 352 OK 54 100 - 54 - 2161/4.5=14, 2.3/795=12, 2160/6.5=8, 1.8/788=5...(17) HD3 PRO 58 + H TYR 52 OK 53 100 - 53 - 2161/4.6=14, 2.3/795=12, 2160/6.5=8, 1.8/788=5...(17) HA GLU 54 + H TYR 352 OK 51 92 - 56 - 2184/4.5=13, 2183/6.5=9, 2.5/794=6, 7.9/149=6...(20) HD2 PRO 97 + H TYR 352 OK 50 100 - 50 - 3426/4.5=14, 5.9/1727=12, 3423/6.5=9, ~3382=7...(9) HD2 PRO 97 + H TYR 52 OK 49 100 - 49 - 3426/4.6=14, 5.9/1727=12, 3423/6.5=9, ~3382=7...(8) HD3 PRO 98 - H TYR 352 OK 14 85 - 17 - 8.5/1727=5, 3.8/794=3, 1552/3.4=3, 40/4.5=2 HD3 PRO 98 - H TYR 52 OK 14 85 - 17 - 8.5/1727=5, 3.8/794=3, 1552/3.4=3, 40/4.6=2 HA ARG 66 - H TYR 352 OK 13 90 - 15 - 2.5/793=5, 3.3/792=2, ~2418=1 HA ARG 66 - H TYR 52 OK 13 90 - 14 - 2.5/793=4, 3.3/792=2, ~2418=1 HA2 GLY 94 - H TYR 352 OK 13 63 - 20 - 4.4/1727=17, 2061/3.4=1, 1715/1727=1 HA2 GLY 94 - H TYR 52 OK 13 63 - 20 - 4.4/1727=16, 2061/3.4=1, 1715/1727=1 HA ARG 48 - H TYR 52 OK 11 87 - 13 - 1997/7.7=4, 8.4/152=2, 3.4/792=2, 255/7.5=1 HA ARG 48 - H TYR 352 OK 11 87 - 13 - 1997/7.8=4, 8.4/152=2, 3.4/792=2, 255/7.3=1 HA GLU 81 - H TYR 52 lone 6 89 - 6 - 4.0/795=2, 5.8/793=1 HA GLU 81 - H TYR 352 lone 6 89 - 6 - 4.0/795=2, 5.8/793=1 HA LYS 80 - H TYR 52 lone 5 68 - 7 - 3.0/793=2 HA LYS 80 - H TYR 352 lone 5 68 - 7 - 3.0/793=2 HD2 PRO 40 - H TYR 352 lone 4 60 - 7 - ~1550=2 HD2 PRO 40 - H TYR 52 lone 4 60 - 7 - ~1550=2 HA GLU 113 - H TYR 52 lone 4 87 - 4 - HA GLU 113 - H TYR 352 lone 4 87 - 4 - HD3 PRO 112 - H TYR 52 lone 4 97 - 4 - HD3 PRO 112 - H TYR 352 lone 4 97 - 4 - HA VAL 104 - H TYR 352 lone 3 85 - 3 - HA VAL 104 - H TYR 52 lone 3 85 - 3 - HA3 GLY 110 - H TYR 52 lone 2 100 - 2 - HA3 GLY 110 - H TYR 352 lone 2 100 - 2 - HD2 PRO 126 - H TYR 352 lone 2 99 - 2 - HD2 PRO 126 - H TYR 52 lone 2 99 - 2 - QA GLY 128 - H TYR 52 lone 1 78 - 2 - QA GLY 128 - H TYR 352 lone 1 78 - 2 - Peak 790 from n15no.peaks (2.95, 8.30, 125.12 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.92: HB2 HIS 51 + H TYR 52 OK 78 96 - 82 - 4.6=57, 3.0/151=23, 1.8/2054=17, 782/4.6=11...(12) HB2 HIS 51 + H TYR 352 OK 63 96 - 66 - 2058=15, 1.8/2054=13, 3.0/151=12, 87/3.6=11...(17) Peak 791 from n15no.peaks (2.79, 8.30, 125.12 ppm; 3.24 A): 2 out of 10 assignments used, quality = 0.96: QB TYR 52 + H TYR 52 OK 91 100 - 91 - 3.4=86, 2.1/62=12, 5.3/151=7, 6.2/790=4...(13) QB TYR 52 + H TYR 352 OK 61 100 - 61 - 2066=12, 2.1/62=10, 2.5/2072=7, 90/3.0=6...(22) HD3 ARG 78 - H TYR 352 OK 12 95 - 13 - 2810/3.6=6, 90/3.0=1, 2810/151=1 HD3 ARG 78 - H TYR 52 OK 11 95 - 12 - 2810/3.6=6, 90/3.0=1 HB2 ASP 120 - H TYR 352 lone 2 85 - 3 - HB2 ASP 120 - H TYR 52 lone 2 85 - 3 - HB3 TRP 72 - H TYR 52 lone 2 78 - 2 - HB3 TRP 72 - H TYR 352 lone 2 78 - 2 - HB2 ASP 37 - H TYR 352 lone 1 99 - 1 - HB2 ASP 37 - H TYR 52 lone 1 99 - 1 - Peak 792 from n15no.peaks (1.61, 8.30, 125.12 ppm; 3.69 A): 4 out of 16 assignments used, quality = 0.90: QB ALA 95 + H TYR 352 OK 61 100 - 61 - 1727=24, 1718/3.6=12, 1713/3.4=9, 246/4.5=5...(18) QB ALA 95 + H TYR 52 OK 60 100 - 61 - 1727=23, 1718/3.6=12, 1713/3.4=9, 246/4.6=5...(19) QB ALA 43 + H TYR 352 OK 19 100 - 19 - 1631/3.6=6, 2059/3.4=2, 246/4.5=1, 1655/4.6=1...(7) QB ALA 43 + H TYR 52 OK 19 100 - 19 - 1631/3.6=6, 2059/3.4=2, 246/4.6=1, 1655/4.6=1...(7) QG ARG 48 - H TYR 352 poor 10 99 - 10 - 2046/4.7=1, 2059/3.4=1, 787/4.5=1 QG ARG 48 - H TYR 52 lone 9 99 - 10 - 2046/4.6=1, 2059/3.4=1, 787/4.6=1, 8.3/152=1 QG ARG 66 - H TYR 352 poor 9 85 - 10 - 2.1/793=2, 2418/3.0=1 QG ARG 66 - H TYR 52 poor 9 85 - 10 - 2.1/793=2, 2418/3.0=1 HG LEU 45 - H TYR 52 lone 5 100 - 5 - HG2 LYS 80 - H TYR 352 lone 5 96 - 5 - HG2 LYS 80 - H TYR 52 lone 5 96 - 5 - HG LEU 45 - H TYR 352 lone 4 100 - 4 - QG ARG 74 - H TYR 352 lone 2 73 - 2 - QG ARG 74 - H TYR 52 lone 1 73 - 2 - ?HB3 LEU 73 - H TYR 52 lone 0 47 - 1 - ?HB3 LEU 73 - H TYR 352 lone 0 47 - 1 - Peak 793 from n15no.peaks (1.86, 8.30, 125.12 ppm; 5.22 A): 4 out of 12 assignments used, quality = 0.71: HG LEU 96 + H TYR 352 OK 34 97 - 36 - ~2060=12, 6.4/1727=11, ~1749=8, 2045/4.7=3...(8) HG LEU 96 + H TYR 52 OK 34 97 - 35 - ~2060=12, 6.4/1727=11, ~1749=8, 3310/1727=2...(8) QB ARG 66 + H TYR 352 OK 18 100 - 18 - 2045/4.7=2, 2.1/792=2, ~2418=2, 7.1/2516=1...(7) QB ARG 66 + H TYR 52 OK 18 100 - 18 - 2045/4.6=2, 2.1/792=2, ~2418=2, 7.1/2516=1 HB2 LYS 80 - H TYR 352 lone 7 97 - 7 - 2045/4.7=2, 3.0/792=1 HB2 LYS 80 - H TYR 52 lone 7 97 - 7 - 2045/4.6=2, 3.0/792=1 HG2 GLN 91 - H TYR 352 lone 6 71 - 9 - 2045/4.7=5 HG2 GLN 91 - H TYR 52 lone 6 71 - 9 - 2045/4.6=5, 2045/2054=1 HB2 LEU 122 - H TYR 352 lone 2 92 - 2 - HB2 LEU 122 - H TYR 52 lone 2 92 - 2 - HB3 PRO 109 - H TYR 52 lone 1 76 - 2 - HB3 PRO 109 - H TYR 352 lone 1 76 - 2 - Peak 794 from n15no.peaks (2.02, 8.30, 125.12 ppm; 5.36 A): 4 out of 22 assignments used, quality = 0.93: QB GLU 54 + H TYR 52 OK 68 100 - 68 - 8.0=30, 6.9/791=11, 2193/6.5=10, 7.9/149=8...(19) QB GLU 54 + H TYR 352 OK 55 100 - 55 - 2193/6.5=10, 6.9/2066=8, 7.9/149=7, 2049/4.7=6...(20) HB3 PRO 97 + H TYR 352 OK 31 93 - 33 - 7.6/1727=8, ~3382=6, 3.0/789=4, 2044/4.7=3...(8) HB3 PRO 97 + H TYR 52 OK 30 93 - 32 - 7.6/1727=8, ~3382=6, 3.0/789=4, 8.6/793=3...(8) HG LEU 68 - H TYR 352 poor 9 85 - 11 - 4.3/2516=3, 8.6/793=2, 2044/4.7=1 HG LEU 68 - H TYR 52 poor 9 85 - 10 - 4.3/2516=3, 8.6/793=1 HG LEU 93 - H TYR 352 poor 8 73 - 11 - 8.5/1727=6 HG LEU 93 - H TYR 52 poor 8 73 - 10 - 8.5/1727=6 HB2 GLU 81 - H TYR 52 lone 7 99 - 7 - 3.0/795=2 HB2 GLU 81 - H TYR 352 lone 7 99 - 7 - 3.0/795=2 QB GLN 82 - H TYR 52 lone 7 78 - 8 - 2044/4.6=1, 2049/4.6=1, 6.4/795=1 QB GLN 82 - H TYR 352 lone 7 78 - 8 - 2044/4.7=1, 2049/4.7=1, 6.4/795=1 HB2 GLU 113 - H TYR 52 lone 5 100 - 5 - 3.0/795=1 HB2 GLU 113 - H TYR 352 lone 5 100 - 5 - 3.0/795=1 QB GLU 99 - H TYR 352 lone 5 71 - 7 - 8.8/789=1, 2044/4.7=1, 2049/4.7=1 QB GLU 99 - H TYR 52 lone 4 71 - 6 - 8.8/789=1 HB3 GLU 60 - H TYR 52 lone 4 90 - 5 - HB3 GLU 60 - H TYR 352 lone 4 90 - 4 - QG PRO 38 - H TYR 352 lone 3 71 - 4 - QG PRO 38 - H TYR 52 lone 3 71 - 4 - HB2 ARG 103 - H TYR 52 lone 2 71 - 2 - HB2 ARG 103 - H TYR 352 lone 2 71 - 2 - Peak 795 from n15no.peaks (2.22, 8.30, 125.12 ppm; 5.21 A): 0 out of 12 assignments used, low quality = 0.44: HG3 PRO 58 - H TYR 52 OK 25 76 - 34 - 2.3/788=5, 2.3/789=4, 2167/4.6=4, ~91=4...(14) HG3 PRO 58 - H TYR 352 OK 25 76 - 33 - 2.3/788=5, 2.3/789=4, 2167/4.6=4, ~91=4...(14) HG3 GLU 81 - H TYR 52 lone 4 100 - 4 - HG3 GLU 81 - H TYR 352 lone 4 100 - 4 - HG3 GLU 113 - H TYR 52 lone 2 99 - 2 - HB2 MET 83 - H TYR 52 lone 2 100 - 2 - HB2 MET 83 - H TYR 352 lone 2 100 - 2 - HG3 GLU 113 - H TYR 352 lone 2 99 - 2 - HG3 GLU 41 - H TYR 352 lone 2 73 - 2 - 7.9/792=1 HG3 GLU 41 - H TYR 52 lone 2 73 - 2 - 7.9/792=1 HB VAL 77 - H TYR 352 lone 1 65 - 1 - HB VAL 77 - H TYR 52 lone 1 65 - 1 - Peak 796 from n15no.peaks (4.14, 7.72, 126.92 ppm; 2.93 A): 2 out of 14 assignments used, quality = 0.81: HA PHE 50 + H HIS 51 OK 66 100 - 66 - 3.6=55, 3.0/140=6, 3.0/781=5, 3.7/75=5...(8) HA PHE 50 + H HIS 351 OK 44 100 - 44 - 2029=10, 3.0/140=5, 3.0/781=4, 3.0/785=4...(17) HA GLN 64 - H HIS 351 lone 7 73 - 9 - HA GLN 64 - H HIS 51 lone 6 73 - 9 - 81/4.4=1 HA GLU 99 - H HIS 351 lone 4 99 - 4 - HA GLU 99 - H HIS 51 lone 3 99 - 3 - HA ALA 102 - H HIS 351 lone 3 96 - 3 - HA ALA 102 - H HIS 51 lone 3 96 - 3 - HA ARG 74 - H HIS 351 lone 3 96 - 3 - HA ARG 74 - H HIS 51 lone 3 96 - 3 - HD2 PRO 112 - H HIS 351 lone 2 97 - 2 - HD2 PRO 112 - H HIS 51 lone 2 97 - 2 - HA PRO 98 - H HIS 351 lone 2 89 - 2 - HA PRO 98 - H HIS 51 lone 2 89 - 2 - Peak 797 from n15no.peaks (7.29, 8.45, 126.41 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.79: QE PHE 50 + H GLU 353 OK 55 100 - 55 - 60/4.6=17, 262/3.9=15, 2071/3.6=13, 2090/4.3=9...(12) QE PHE 50 + H GLU 53 OK 52 100 - 52 - 60/4.6=15, 262/4.0=14, 2071/3.6=13, 2090/4.5=8...(11) Peak 798 from n15no.peaks (4.23, 8.45, 126.41 ppm; 3.86 A): 2 out of 14 assignments used, quality = 1.00: HA GLU 53 + H GLU 53 OK 100 100 - 100 - 3.0=100 HA GLU 53 + H GLU 353 OK 65 100 - 65 - 3.3/801=10, 3.0/803=9, 3.0/802=9, 2100=9...(25) HA THR 56 - H GLU 53 OK 31 78 - 40 - 3.0/2120=5, 3.2/1775=4, 3.6/159=4, 1471/3.9=3...(17) HA THR 56 - H GLU 353 OK 31 78 - 39 - 3.0/2120=5, 3.2/1775=4, 3.6/159=4, 1471/3.7=3...(17) HA3 GLY 57 - H GLU 353 OK 21 76 - 28 - 2.9/159=5, 1.8/2130=4, 3.7/799=3, 5.7/2120=3...(13) HA3 GLY 57 - H GLU 53 OK 21 76 - 28 - 2.9/159=5, 1.8/2130=4, 3.7/799=3, 5.7/2120=3...(13) HA ALA 117 - H GLU 353 lone 9 97 - 10 - 2100=1 HA ALA 117 - H GLU 53 lone 9 97 - 9 - 2100=1 HA GLU 60 - H GLU 353 lone 5 99 - 5 - 5.0/1672=2 HA GLU 60 - H GLU 53 lone 5 99 - 5 - 5.0/1672=2 HA2 GLY 39 - H GLU 353 lone 3 83 - 3 - 1499/7.0=1 HA2 GLY 39 - H GLU 53 lone 3 83 - 3 - 1499/6.9=1 HA GLU 67 - H GLU 353 lone 2 85 - 2 - HA GLU 67 - H GLU 53 lone 2 85 - 2 - Peak 799 from n15no.peaks (4.10, 8.45, 126.41 ppm; 3.31 A): 3 out of 16 assignments used, quality = 0.94: HA TYR 52 + H GLU 53 OK 86 100 - 86 - 3.6=80, 3.7/150=8, 5.7/803=5, 2084/4.5=3...(8) HA TYR 52 + H GLU 353 OK 46 100 - 47 - 2073=10, 3.7/150=7, 2.5/800=6, 90/3.9=5...(15) HD2 PRO 58 + H GLU 353 OK 24 96 - 25 - 41/4.6=3, 2.3/2167=3, 2180/6.7=3, 91/3.9=2...(11) HD2 PRO 58 - H GLU 53 OK 24 96 - 25 - 41/4.6=3, 2.3/2167=3, 2180/6.6=3, 91/4.0=2...(11) HA ALA 63 - H GLU 353 lone 6 100 - 6 - HA ALA 63 - H GLU 53 lone 5 100 - 5 - HA GLN 64 - H GLU 53 lone 5 89 - 6 - HA GLN 64 - H GLU 353 lone 5 89 - 6 - 2073=1 HA GLU 114 - H GLU 353 lone 3 90 - 3 - HA GLU 114 - H GLU 53 lone 2 90 - 3 - HA ARG 74 - H GLU 353 lone 0 60 - 1 - HA ALA 102 - H GLU 353 lone 0 60 - 1 - HA ALA 102 - H GLU 53 lone 0 60 - 1 - HA ARG 74 - H GLU 53 lone 0 60 - 1 - HA GLU 85 - H GLU 353 lone 0 57 - 1 - HA GLU 85 - H GLU 53 lone 0 57 - 1 - Peak 800 from n15no.peaks (2.79, 8.45, 126.41 ppm; 4.36 A): 2 out of 10 assignments used, quality = 1.00: QB TYR 52 + H GLU 53 OK 99 99 - 100 - 4.0=100 QB TYR 52 + H GLU 353 OK 70 99 - 71 - 2.1/150=16, 2063/4.6=11, 2067=10, 2066/4.6=10...(16) HD3 ARG 78 - H GLU 353 OK 15 83 - 18 - 3.0/2834=5, 2810/7.0=4, 90/3.6=2, 791/4.6=2...(6) HD3 ARG 78 - H GLU 53 OK 14 83 - 17 - 3.0/2834=5, 2810/6.9=4, 90/3.6=2, 791/4.6=2 HB2 ASP 120 - H GLU 353 lone 9 96 - 9 - 1492/3.0=3, ~1485=2 HB2 ASP 120 - H GLU 53 lone 8 96 - 9 - 1492/3.0=2, ~1485=2 HB3 TRP 72 - H GLU 353 lone 3 60 - 5 - 3.8/54=1 HB3 TRP 72 - H GLU 53 lone 3 60 - 5 - 3.8/54=1 HB2 ASP 37 - H GLU 353 lone 1 100 - 1 - HB2 ASP 37 - H GLU 53 lone 1 100 - 1 - Peak 801 from n15no.peaks (2.16, 8.45, 126.41 ppm; 4.00 A): 2 out of 12 assignments used, quality = 0.97: QG GLU 53 + H GLU 53 OK 89 100 - 89 - 4.5=72, 2.5/803=17, 2.5/2097=13, 96/3.0=11...(16) QG GLU 53 + H GLU 353 OK 75 100 - 75 - 2093=12, 2.5/803=11, 2.5/802=10, 2088/4.6=9...(27) HB3 GLN 64 - H GLU 353 lone 7 90 - 8 - HB3 GLN 64 - H GLU 53 lone 7 90 - 8 - QB GLN 71 - H GLU 353 lone 3 90 - 4 - QB GLN 71 - H GLU 53 lone 3 90 - 4 - HB2 LEU 68 - H GLU 353 lone 3 99 - 3 - HB2 LEU 68 - H GLU 53 lone 3 99 - 3 - HG3 MET 83 - H GLU 353 lone 2 99 - 2 - HG3 MET 83 - H GLU 53 lone 2 99 - 2 - QG GLU 90 - H GLU 353 lone 1 89 - 2 - QG GLU 90 - H GLU 53 lone 1 89 - 2 - Peak 802 from n15no.peaks (1.97, 8.45, 126.41 ppm; 4.02 A): 2 out of 28 assignments used, quality = 1.00: HB2 GLU 53 + H GLU 53 OK 100 100 - 100 - 3.9=100 HB2 GLU 53 + H GLU 353 OK 63 100 - 63 - 1.8/803=13, 2.5/801=12, 2097=10, 94/3.0=8...(18) QB ARG 70 - H GLU 353 lone 6 99 - 6 - 94/3.0=1 QB ARG 70 - H GLU 53 lone 6 99 - 6 - HB3 PRO 98 - H GLU 353 lone 2 90 - 2 - HB3 PRO 98 - H GLU 53 lone 1 90 - 2 - HB3 PRO 126 - H GLU 353 lone 1 98 - 1 - HB2 LEU 65 - H GLU 353 lone 1 68 - 2 - HB3 PRO 126 - H GLU 53 lone 1 98 - 1 - HB2 LEU 65 - H GLU 53 lone 1 68 - 2 - HB2 PRO 109 - H GLU 353 lone 1 87 - 1 - HB2 PRO 109 - H GLU 53 lone 1 87 - 1 - QG PRO 75 - H GLU 353 lone 1 93 - 1 - QG PRO 75 - H GLU 53 lone 1 93 - 1 - QB ARG 123 - H GLU 353 lone 1 100 - 1 - QB ARG 123 - H GLU 53 lone 1 100 - 1 - QB GLU 76 - H GLU 353 lone 1 87 - 1 - QB GLU 76 - H GLU 53 lone 1 87 - 1 - HB VAL 104 - H GLU 353 lone 1 99 - 1 - HB VAL 104 - H GLU 53 lone 1 99 - 1 - QB GLN 82 - H GLU 353 lone 1 68 - 1 - QB GLN 82 - H GLU 53 lone 1 68 - 1 - HG LEU 93 - H GLU 353 lone 1 73 - 1 - HG LEU 93 - H GLU 53 lone 1 73 - 1 - HB3 GLN 101 - H GLU 353 lone 1 78 - 1 - HB3 GLN 101 - H GLU 53 lone 1 78 - 1 - HB2 ARG 103 - H GLU 353 lone 1 76 - 1 - HB2 ARG 103 - H GLU 53 lone 1 76 - 1 - Peak 803 from n15no.peaks (1.80, 8.45, 126.41 ppm; 3.84 A): 2 out of 24 assignments used, quality = 0.98: HB3 GLU 53 + H GLU 53 OK 96 97 - 99 - 3.9=97, 1.8/2097=14, 2.5/801=14, 5.7/799=6...(12) HB3 GLU 53 + H GLU 353 OK 60 97 - 62 - 2.5/801=11, 1.8/802=11, 2095=10, 1473/3.0=7...(17) QB ARG 48 - H GLU 53 lone 5 87 - 6 - 1992=3 QB ARG 48 - H GLU 353 lone 5 87 - 6 - 1992=3 HB3 GLU 41 - H GLU 353 lone 4 100 - 4 - 4.6/579=1 HB3 GLU 41 - H GLU 53 lone 4 100 - 4 - 4.6/579=1 HG LEU 86 - H GLU 353 lone 1 100 - 1 - HB3 ARG 74 - H GLU 353 lone 1 100 - 1 - HG LEU 86 - H GLU 53 lone 1 100 - 1 - HB3 ARG 74 - H GLU 53 lone 1 100 - 1 - QE MET 83 - H GLU 353 lone 1 65 - 2 - QE MET 83 - H GLU 53 lone 1 65 - 2 - HB ILE 100 - H GLU 353 lone 1 93 - 1 - HB ILE 100 - H GLU 53 lone 1 93 - 1 - HB3 ARG 124 - H GLU 353 lone 1 100 - 1 - HB3 ARG 124 - H GLU 53 lone 1 100 - 1 - HG LEU 87 - H GLU 353 lone 1 99 - 1 - HG LEU 87 - H GLU 53 lone 1 99 - 1 - HG2 ARG 123 - H GLU 53 lone 1 81 - 1 - HG2 ARG 123 - H GLU 353 lone 1 81 - 1 - HG LEU 84 - H GLU 353 lone 1 87 - 1 - HG LEU 84 - H GLU 53 lone 1 87 - 1 - HG3 PRO 112 - H GLU 353 lone 1 81 - 1 - HG3 PRO 112 - H GLU 53 lone 1 81 - 1 - Peak 804 from n15no.peaks (2.78, 8.39, 120.25 ppm; 3.10 A): 2 out of 10 assignments used, quality = 0.64: HB2 ASP 120 + H ASP 120 OK 43 68 - 62 - 4.1=45, 1.8/1494=15, 4.6/596=5, 5.4/3614=3...(10) HB2 ASP 120 + H ASP 420 OK 38 68 - 56 - 1.8/1494=13, 1496=11, 3.0/622=8, 554/3.0=6...(18) HB3 TRP 72 - H ASP 420 lone 7 92 - 8 - 1307/4.6=2, 1316/4.6=2, 2643=2 QB TYR 52 - H ASP 420 lone 7 99 - 7 - 1307/4.6=2, 3957/4.3=2 HB3 TRP 72 - H ASP 120 lone 7 92 - 7 - 1307/4.6=2, 1316/4.7=2, 2643=2 QB TYR 52 - H ASP 120 lone 6 99 - 7 - 1307/4.6=2, 3957/4.3=2 HD3 ARG 78 - H ASP 420 lone 4 99 - 4 - 1307/4.6=1 HD3 ARG 78 - H ASP 120 lone 4 99 - 4 - 1307/4.6=1 HB2 ASP 37 - H ASP 420 lone 3 93 - 3 - 4.4/624=1 HB2 ASP 37 - H ASP 120 lone 3 93 - 3 - 4.4/624=1 Peak 805 from n15no.peaks (2.27, 8.39, 120.25 ppm; 3.27 A): 4 out of 26 assignments used, quality = 0.90: HB VAL 119 + H ASP 120 OK 65 100 - 65 - 4.5=39, 2.1/807=12, 2.1/806=11, 4.0/599=8...(12) HB VAL 119 + H ASP 420 OK 64 100 - 64 - 3968=12, 2.1/806=10, 2.1/807=10, 3.0/623=9...(17) HB2 PRO 38 + H ASP 420 OK 11 99 - 11 - 1518/4.3=3, 2.9/624=2, 544/3.6=1 HB2 PRO 38 + H ASP 120 OK 11 99 - 11 - 1518/4.3=3, 2.9/624=2, 544/3.6=1 HG2 PRO 58 - H ASP 420 lone 8 96 - 8 - 606/4.3=2, 1755/4.3=2, 544/3.6=1 HG2 PRO 58 - H ASP 120 lone 7 96 - 8 - 606/4.3=2, 1755/4.3=1, 544/3.6=1 HB2 LEU 89 - H ASP 420 lone 5 99 - 5 - 2.9/624=1 HB2 LEU 89 - H ASP 120 lone 5 99 - 5 - 2.9/624=1 HG3 GLU 67 - H ASP 420 lone 5 85 - 5 - 2452/4.0=1 HG3 GLU 67 - H ASP 120 lone 5 85 - 5 - HG3 GLU 114 - H ASP 120 lone 4 100 - 4 - HG3 GLU 114 - H ASP 420 lone 4 100 - 4 - QG GLU 54 - H ASP 420 lone 4 98 - 4 - QG GLU 54 - H ASP 120 lone 4 98 - 4 - HG2 PRO 97 - H ASP 420 lone 4 97 - 4 - HG2 PRO 97 - H ASP 120 lone 4 97 - 4 - HB2 GLN 64 - H ASP 420 lone 3 97 - 3 - HG2 PRO 40 - H ASP 420 lone 3 99 - 3 - HB2 GLN 64 - H ASP 120 lone 3 97 - 3 - HG2 PRO 40 - H ASP 120 lone 3 99 - 3 - QB GLN 107 - H ASP 120 lone 2 68 - 3 - QB GLN 107 - H ASP 420 lone 2 68 - 3 - HG3 GLU 85 - H ASP 420 lone 2 93 - 2 - HG3 GLU 85 - H ASP 120 lone 2 93 - 2 - HG3 GLU 76 - H ASP 120 lone 2 97 - 2 - 6.9/2716=1 HG3 GLU 76 - H ASP 420 lone 2 97 - 2 - 6.9/2716=1 Peak 806 from n15no.peaks (0.98, 8.39, 120.25 ppm; 3.71 A): 2 out of 10 assignments used, quality = 0.96: QG2 VAL 119 + H ASP 120 OK 85 100 - 85 - 4.3=62, 2.1/807=15, 2.1/3968=13, 1761/2.9=12...(18) QG2 VAL 119 + H ASP 420 OK 77 100 - 77 - 3981=16, 2.1/807=13, 2.1/3968=12, 1757/3.6=12...(21) QD2 LEU 68 - H ASP 420 lone 8 92 - 8 - 2507/4.0=2, 1491/4.0=2 QD2 LEU 68 - H ASP 120 lone 7 92 - 8 - 2507/4.1=2, 1491/4.1=2 HG LEU 65 - H ASP 420 lone 6 99 - 6 - 4.3/624=1 HG LEU 65 - H ASP 120 lone 6 99 - 6 - 4.3/624=1 ?HB3 LEU 73 - H ASP 420 lone 4 100 - 4 - ?HB3 LEU 73 - H ASP 120 lone 4 100 - 4 - QD2 LEU 87 - H ASP 420 lone 2 89 - 2 - QD2 LEU 87 - H ASP 120 lone 2 89 - 2 - Peak 807 from n15no.peaks (1.09, 8.39, 120.25 ppm; 3.92 A): 2 out of 6 assignments used, quality = 0.98: QG1 VAL 119 + H ASP 120 OK 91 100 - 91 - 4.3=74, 3958/3.6=18, 2.1/806=16, 2.1/3968=15...(16) QG1 VAL 119 + H ASP 420 OK 78 100 - 78 - 3970=18, 2.1/806=14, 3958/3.6=14, 2.1/3968=13...(18) QG2 VAL 88 - H ASP 420 lone 6 81 - 7 - QG2 VAL 88 - H ASP 120 lone 5 81 - 7 - ?HB3 LEU 73 - H ASP 420 lone 5 99 - 5 - ?HB3 LEU 73 - H ASP 120 lone 5 99 - 5 - Peak 808 from n15no.peaks (2.01, 8.40, 119.93 ppm; 3.74 A): 2 out of 26 assignments used, quality = 0.94: QB GLU 54 + H ALA 55 OK 88 100 - 88 - 4.0=82, 2.1/809=11, 2115/3.0=7, 6.5/154=5...(11) QB GLU 54 + H ALA 355 OK 49 100 - 49 - 100/3.6=6, 4.8/2126=6, 2.1/809=6, 5.1/811=5...(17) HB3 PRO 97 - H ALA 355 OK 12 81 - 15 - 2.3/602=6, 2.3/809=2, 100/3.6=1, 3.0/600=1 HB3 PRO 97 - H ALA 55 OK 12 81 - 14 - 2.3/602=6, 2.3/809=2, 100/3.6=1, 3.0/600=1 HB3 GLU 60 - H ALA 355 OK 11 98 - 12 - 2233/6.7=2, 2115/3.0=2, ~1710=1, 2102/7.0=1 HB3 GLU 60 - H ALA 55 OK 11 98 - 11 - 2233/6.3=3, 2115/3.0=2, ~1710=1 HB3 PRO 98 - H ALA 355 lone 6 71 - 9 - 5.0/602=3, 3.0/600=1 HB3 PRO 98 - H ALA 55 lone 6 71 - 9 - 5.0/602=3, 3.0/600=1 HB2 GLU 81 - H ALA 355 lone 4 100 - 4 - HB2 ARG 103 - H ALA 355 lone 4 87 - 4 - HB2 GLU 81 - H ALA 55 lone 4 100 - 3 - HB2 ARG 103 - H ALA 55 lone 3 87 - 4 - HB2 PRO 109 - H ALA 355 lone 3 76 - 3 - HB2 PRO 109 - H ALA 55 lone 3 76 - 3 - HB2 GLU 113 - H ALA 355 lone 2 100 - 2 - HB2 GLU 113 - H ALA 55 lone 2 100 - 2 - QG PRO 75 - H ALA 355 lone 2 65 - 3 - QG PRO 75 - H ALA 55 lone 2 65 - 3 - QB GLU 76 - H ALA 355 lone 2 76 - 2 - QB GLU 76 - H ALA 55 lone 2 76 - 2 - HG LEU 93 - H ALA 355 lone 1 89 - 1 - QB GLN 82 - H ALA 355 lone 1 92 - 1 - HG LEU 93 - H ALA 55 lone 1 89 - 1 - QB GLN 82 - H ALA 55 lone 1 92 - 1 - HG LEU 68 - H ALA 355 lone 1 68 - 2 - HG LEU 68 - H ALA 55 lone 1 68 - 2 - Peak 809 from n15no.peaks (2.28, 8.40, 119.93 ppm; 3.65 A): 8 out of 28 assignments used, quality = 0.91: QG GLU 54 + H ALA 55 OK 70 92 - 76 - 4.3=61, 2.1/808=13, 101/3.6=9, 2192/4.7=4...(12) QG GLU 54 + H ALA 355 OK 36 92 - 39 - 2.1/808=7, 101/3.6=4, 3.3/600=4, 5.7/811=4...(15) HB VAL 119 + H ALA 355 OK 14 98 - 14 - 3968=4, 2.1/3981=2, 2.1/3970=2, 3.0/3965=2 HB VAL 119 + H ALA 55 OK 14 98 - 14 - 3968=3, 2.1/3981=2, 2.1/3970=2, 3.0/3965=2 HG2 PRO 97 + H ALA 355 OK 12 100 - 13 - 3.8/602=4, 2.3/808=2, 2.3/600=1, 101/3.6=1 HG2 PRO 97 + H ALA 55 OK 12 100 - 12 - 3.8/602=4, 2.3/808=2, 2.3/600=1, 101/3.6=1 HG2 PRO 58 + H ALA 355 OK 11 87 - 12 - 101/3.6=2, 2177/4.6=2, 2.3/600=2, 104/4.0=1...(6) HG2 PRO 58 + H ALA 55 OK 11 87 - 12 - 101/3.6=2, 2177/4.7=2, 104/4.0=2, 2.3/600=2...(6) HB2 GLN 64 - H ALA 355 lone 8 100 - 8 - ~1710=1, 2330/3.0=1 HB2 GLN 64 - H ALA 55 lone 7 100 - 7 - ~1710=1, 2330/3.0=1 HG2 PRO 40 - H ALA 355 lone 4 96 - 4 - HG2 PRO 40 - H ALA 55 lone 4 96 - 4 - HB2 PRO 38 - H ALA 355 lone 4 96 - 4 - 1517/2.9=1 HB2 PRO 38 - H ALA 55 lone 4 96 - 4 - 1517/2.9=1 HG3 GLU 114 - H ALA 355 lone 2 98 - 2 - HG3 GLU 114 - H ALA 55 lone 2 98 - 2 - HG3 GLU 76 - H ALA 355 lone 1 100 - 1 - HG3 GLU 76 - H ALA 55 lone 1 100 - 1 - HG3 GLU 67 - H ALA 355 lone 1 71 - 1 - HG3 GLU 67 - H ALA 55 lone 1 71 - 1 - HB2 LEU 89 - H ALA 355 lone 1 95 - 1 - HB2 LEU 89 - H ALA 55 lone 1 95 - 1 - QB GLN 107 - H ALA 355 lone 1 83 - 1 - QB GLN 107 - H ALA 55 lone 1 83 - 1 - QG GLU 125 - H ALA 355 lone 1 71 - 1 - HG3 GLU 85 - H ALA 355 lone 1 83 - 1 - QG GLU 125 - H ALA 55 lone 1 71 - 1 - HG3 GLU 85 - H ALA 55 lone 1 83 - 1 - Peak 810 from n15no.peaks (1.81, 8.40, 119.93 ppm; 4.62 A): 2 out of 24 assignments used, quality = 0.67: HB3 GLU 53 + H ALA 55 OK 46 73 - 62 - 7.7=22, 3.0/3905=10, ~2077=9, ~1709=9...(13) HB3 GLU 53 + H ALA 355 OK 40 73 - 54 - ~2077=10, 3.0/3905=8, ~1709=8, ~1710=5...(18) HG3 PRO 112 - H ALA 355 lone 4 99 - 4 - HB3 ARG 74 - H ALA 355 lone 4 89 - 5 - HG3 PRO 112 - H ALA 55 lone 4 99 - 4 - HG2 ARG 123 - H ALA 355 lone 4 99 - 4 - 2.5/4042=1 HB3 ARG 74 - H ALA 55 lone 4 89 - 4 - HG2 ARG 123 - H ALA 55 lone 4 99 - 4 - 2.5/4042=1 HG2 ARG 103 - H ALA 355 lone 4 87 - 4 - HG2 ARG 103 - H ALA 55 lone 4 87 - 4 - HG2 GLN 91 - H ALA 355 lone 3 76 - 4 - HG2 GLN 91 - H ALA 55 lone 3 76 - 3 - HB ILE 100 - H ALA 355 lone 2 100 - 2 - HB ILE 100 - H ALA 55 lone 2 100 - 2 - HB3 ARG 124 - H ALA 55 lone 2 90 - 2 - HB3 ARG 124 - H ALA 355 lone 2 90 - 2 - HB3 GLU 41 - H ALA 355 lone 2 85 - 2 - HB3 GLU 41 - H ALA 55 lone 2 85 - 2 - HG LEU 84 - H ALA 355 lone 1 100 - 1 - HG LEU 84 - H ALA 55 lone 1 100 - 1 - HG LEU 86 - H ALA 355 lone 1 98 - 1 - HG LEU 86 - H ALA 55 lone 1 98 - 1 - HG LEU 87 - H ALA 355 lone 1 99 - 1 - HG LEU 87 - H ALA 55 lone 1 99 - 1 - Peak 811 from n15no.peaks (1.43, 8.40, 119.93 ppm; 3.08 A): 2 out of 10 assignments used, quality = 1.00: QB ALA 55 + H ALA 55 OK 100 100 - 100 - 2.9=100 QB ALA 55 + H ALA 355 OK 48 100 - 48 - 106/3.0=8, 2.1/2126=8, 3.6/154=6, 1708=6...(21) QB ALA 102 - H ALA 355 lone 2 95 - 2 - QB ALA 102 - H ALA 55 lone 2 95 - 2 - QB ALA 42 - H ALA 355 lone 1 97 - 1 - QB ALA 42 - H ALA 55 lone 1 97 - 1 - ?HB3 LEU 73 - H ALA 355 lone 0 72 - 1 - ?HB3 LEU 73 - H ALA 55 lone 0 72 - 1 - QB ALA 115 - H ALA 355 lone 0 63 - 1 - QB ALA 115 - H ALA 55 lone 0 63 - 1 - Peak 812 from n15no.peaks (1.30, 8.40, 119.93 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.84: QG2 THR 56 + H ALA 55 OK 64 83 - 77 - 6.3=37, 4.0/154=16, 2114/3.0=13, ~2106=8...(21) QG2 THR 56 + H ALA 355 OK 56 83 - 68 - 4.0/154=12, 2114/3.0=11, 5.5/811=7, 818/4.7=7...(25) ?HB3 LEU 73 - H ALA 355 poor 10 88 - 11 - 2114/3.0=3, 818/4.7=2 ?HB3 LEU 73 - H ALA 55 poor 9 88 - 10 - 2114/3.0=3, 818/4.6=2 HB3 LEU 62 - H ALA 355 lone 7 97 - 7 - 2114/3.0=2, 4.6/153=1 HB3 LEU 62 - H ALA 55 lone 6 97 - 6 - 2114/3.0=2, 4.6/153=1 HG3 GLN 91 - H ALA 355 lone 4 73 - 5 - HG3 GLN 91 - H ALA 55 lone 3 73 - 4 - Peak 813 from n15no.peaks (3.84, 7.72, 110.06 ppm; 4.89 A): 3 out of 22 assignments used, quality = 0.97: HA GLU 54 + H THR 56 OK 79 100 - 79 - 6.9=35, 3.6/154=20, 4.8/817=18, 2185/4.6=9...(16) HA GLU 54 + H THR 356 OK 75 100 - 75 - 3.6/154=15, 2186=14, 4.8/817=11, 2185/4.6=9...(24) HD3 PRO 58 + H THR 56 OK 41 81 - 51 - 7.6=26, 7.5/818=7, 821/4.6=6, 8.6/817=5...(11) HD3 PRO 58 - H THR 356 OK 30 81 - 37 - 7.5/818=4, 821/4.6=4, 7.2/2123=4, 2151/6.0=4...(15) HD3 PRO 98 - H THR 356 OK 14 100 - 14 - 600/4.7=2, 2117/3.6=2, 2111/3.0=2, 2113/3.6=1...(7) HD3 PRO 98 - H THR 56 OK 13 100 - 13 - 600/4.6=2, 2117/3.6=1, 2113/3.6=1, 2111/3.0=1...(6) HD2 PRO 97 - H THR 356 OK 12 87 - 14 - 2113/3.6=1, 2117/3.6=1, 600/4.7=1, 3428/4.6=1...(7) HD2 PRO 97 - H THR 56 OK 12 87 - 14 - 2113/3.6=2, 2117/3.6=1, 600/4.6=1, 3428/4.6=1...(7) HA ARG 48 - H THR 356 lone 8 100 - 8 - 2.5/816=1 HA ARG 48 - H THR 56 lone 7 100 - 7 - 2.5/816=1 HD2 PRO 40 - H THR 356 lone 7 98 - 7 - 2113/3.6=1 HD2 PRO 40 - H THR 56 lone 7 98 - 7 - 2113/3.6=1 HD2 PRO 126 - H THR 356 lone 6 93 - 7 - HD2 PRO 126 - H THR 56 lone 6 93 - 6 - HA GLU 81 - H THR 356 lone 5 100 - 5 - HA GLU 81 - H THR 56 lone 5 100 - 5 - HA3 GLY 110 - H THR 356 lone 5 89 - 5 - HA3 GLY 110 - H THR 56 lone 5 89 - 5 - HD3 PRO 112 - H THR 356 lone 3 57 - 5 - ~2110=1 HD3 PRO 112 - H THR 56 lone 3 57 - 4 - ~2110=1 QA GLY 128 - H THR 356 lone 2 100 - 2 - QA GLY 128 - H THR 56 lone 2 100 - 2 - Peak 814 from n15no.peaks (2.16, 7.72, 110.06 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.90: QG GLU 53 + H THR 356 OK 64 100 - 64 - 2077/3.6=13, 2091=11, 2.5/816=10, 2078/4.0=10...(20) QG GLU 53 + H THR 56 OK 63 100 - 63 - 2077/3.6=12, 2091=10, 2.5/816=10, 2078/4.0=10...(17) HB3 GLN 64 + H THR 356 OK 14 90 - 15 - 1766/4.0=3, 2103/4.0=3, 2107/3.0=2, 1710/3.6=2...(6) HB3 GLN 64 + H THR 56 OK 13 90 - 15 - 1766/4.0=3, 2103/4.0=2, 1710/3.6=2, 2107/3.0=2...(6) QB GLN 71 - H THR 356 lone 5 90 - 5 - 1710/3.6=1 QB GLN 71 - H THR 56 lone 5 90 - 5 - 1710/3.6=1 HB2 LEU 68 - H THR 356 lone 4 99 - 4 - HB2 LEU 68 - H THR 56 lone 4 99 - 4 - QG GLU 90 - H THR 356 lone 2 89 - 2 - QG GLU 90 - H THR 56 lone 2 89 - 2 - HG3 MET 83 - H THR 356 lone 2 99 - 2 - HG3 MET 83 - H THR 56 lone 2 99 - 2 - Peak 815 from n15no.peaks (1.99, 7.72, 110.06 ppm; 4.32 A): 4 out of 28 assignments used, quality = 0.89: HB2 GLU 53 + H THR 356 OK 57 95 - 61 - 2.5/814=13, 1.8/816=12, 2582/4.0=8, 2096=8...(19) HB2 GLU 53 + H THR 56 OK 56 95 - 60 - 2.5/814=12, 1.8/816=12, 2582/4.0=9, 2096=8...(16) HB3 GLU 60 + H THR 356 OK 25 87 - 29 - 2233/4.0=7, ~2108=5, 2102/4.0=4, 2109/3.0=3...(10) HB3 GLU 60 + H THR 56 OK 25 87 - 29 - 2233/4.0=7, ~2108=5, 2102/4.0=4, 2109/3.0=3...(9) HB3 PRO 98 - H THR 356 lone 6 100 - 6 - 3.0/813=1 HB3 PRO 98 - H THR 56 lone 6 100 - 6 - 3.0/813=1 QB ARG 70 - H THR 356 lone 6 99 - 6 - 1709/3.6=1, 2582/4.0=1 QB ARG 70 - H THR 56 lone 5 99 - 5 - 1709/3.6=1, 2582/4.0=1 HB2 ARG 103 - H THR 356 lone 4 98 - 4 - ~2110=1 HB2 ARG 103 - H THR 56 lone 4 98 - 4 - ~2110=1 HB3 PRO 126 - H THR 356 lone 3 100 - 3 - HB3 PRO 126 - H THR 56 lone 3 100 - 3 - QG PRO 75 - H THR 356 lone 3 100 - 3 - HB2 PRO 109 - H THR 356 lone 3 100 - 3 - QB GLU 76 - H THR 356 lone 3 100 - 3 - QG PRO 75 - H THR 56 lone 3 100 - 3 - HB2 PRO 109 - H THR 56 lone 3 100 - 3 - QB GLU 76 - H THR 56 lone 3 100 - 3 - QB ARG 123 - H THR 356 lone 3 95 - 3 - QB ARG 123 - H THR 56 lone 2 95 - 3 - HG LEU 93 - H THR 356 lone 2 97 - 2 - HB2 GLU 81 - H THR 356 lone 2 65 - 3 - HG LEU 93 - H THR 56 lone 2 97 - 2 - HB2 GLU 81 - H THR 56 lone 2 65 - 3 - QB GLN 82 - H THR 356 lone 2 96 - 2 - QB GLN 82 - H THR 56 lone 2 96 - 2 - HB VAL 104 - H THR 356 lone 1 81 - 2 - HB VAL 104 - H THR 56 lone 1 81 - 2 - Peak 816 from n15no.peaks (1.79, 7.72, 110.06 ppm; 4.83 A): 2 out of 24 assignments used, quality = 0.90: HB3 GLU 53 + H THR 56 OK 68 100 - 68 - 2.5/814=15, 2081/4.0=12, 1.8/815=11, 2101/4.0=10...(18) HB3 GLU 53 + H THR 356 OK 68 100 - 68 - 2.5/814=15, 2081/4.0=12, 1.8/815=11, 2101/4.0=10...(21) QB ARG 48 - H THR 356 lone 7 100 - 7 - QB ARG 48 - H THR 56 lone 6 100 - 6 - HB3 ARG 74 - H THR 356 lone 3 97 - 3 - HB3 ARG 74 - H THR 56 lone 3 97 - 3 - HB3 GLU 41 - H THR 356 lone 2 99 - 2 - HG2 ARG 78 - H THR 356 lone 2 85 - 2 - QE MET 83 - H THR 356 lone 2 93 - 2 - HB3 GLU 41 - H THR 56 lone 2 99 - 2 - QE MET 83 - H THR 56 lone 2 93 - 2 - HB3 ARG 124 - H THR 356 lone 2 97 - 2 - HB3 ARG 124 - H THR 56 lone 1 97 - 2 - HG2 ARG 78 - H THR 56 lone 1 85 - 2 - HB ILE 100 - H THR 356 lone 1 65 - 2 - HB ILE 100 - H THR 56 lone 1 65 - 2 - HG LEU 87 - H THR 356 lone 1 81 - 1 - HG LEU 86 - H THR 356 lone 1 87 - 1 - HG LEU 87 - H THR 56 lone 1 81 - 1 - HG LEU 86 - H THR 56 lone 1 87 - 1 - HB2 ARG 108 - H THR 356 lone 1 73 - 1 - HB2 ARG 108 - H THR 56 lone 1 73 - 1 - HB2 LEU 86 - H THR 356 lone 1 76 - 1 - HB2 LEU 86 - H THR 56 lone 1 76 - 1 - Peak 817 from n15no.peaks (1.44, 7.72, 110.06 ppm; 3.53 A): 2 out of 10 assignments used, quality = 0.99: QB ALA 55 + H THR 56 OK 98 99 - 99 - 3.6=97, 2.9/154=13, 2106/3.0=11, 2.1/155=10...(14) QB ALA 55 + H THR 356 OK 59 99 - 60 - 1707=13, 2.9/154=10, 2106/3.0=8, 106/3.6=8...(18) QB ALA 102 - H THR 356 lone 3 99 - 3 - QB ALA 102 - H THR 56 lone 3 99 - 3 - QB ALA 42 - H THR 356 lone 2 100 - 2 - QB ALA 42 - H THR 56 lone 2 100 - 2 - HB3 LEU 118 - H THR 356 lone 1 68 - 1 - HB3 LEU 118 - H THR 56 lone 1 68 - 1 - ?HB3 LEU 73 - H THR 356 lone 1 71 - 1 - ?HB3 LEU 73 - H THR 56 lone 1 71 - 1 - Peak 818 from n15no.peaks (1.29, 7.72, 110.06 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.97: QG2 THR 56 + H THR 56 OK 93 99 - 94 - 4.0=84, 111/3.0=19, 2.1/2119=12, 827/4.6=9...(15) QG2 THR 56 + H THR 356 OK 58 99 - 59 - 111/3.0=10, 3.2/2123=7, 2114/3.6=7, 114/4.0=6...(18) ?HB3 LEU 73 - H THR 356 poor 9 89 - 10 - 2114/3.6=2, 111/3.0=2, 827/4.6=1, 812/4.7=1 ?HB3 LEU 73 - H THR 56 poor 9 89 - 10 - 2114/3.6=2, 111/3.0=2, 827/4.6=2, 114/4.0=1 HG3 GLN 91 - H THR 356 lone 5 97 - 6 - ~2110=1 HG3 GLN 91 - H THR 56 lone 5 97 - 5 - ~2110=1 HB3 LEU 62 - H THR 356 lone 4 71 - 6 - 2114/3.6=1, 3.8/176=1 HB3 LEU 62 - H THR 56 lone 4 71 - 6 - 2114/3.6=1, 3.8/176=1 Peak 819 from n15no.peaks (4.28, 7.62, 108.98 ppm; 3.04 A): 6 out of 12 assignments used, quality = 0.93: HB THR 56 + H GLY 57 OK 52 97 - 54 - 4.3=35, 2.1/827=11, 110/3.6=9, 2119/4.6=4...(6) HA THR 56 + H GLY 57 OK 46 65 - 70 - 3.6=61, 3.2/827=8, 4.6/826=5, 110/4.3=4 HA ALA 55 + H GLY 57 OK 35 100 - 35 - 2.1/826=10, 6.6=10, 110/3.6=4, 2114/4.2=4...(9) HA ALA 55 + H GLY 357 OK 32 100 - 32 - 2.1/826=8, 2124=4, 2114/4.2=4, 110/3.6=3...(12) HB THR 56 + H GLY 357 OK 26 97 - 27 - 2.1/827=6, 110/3.6=4, 114/4.2=4, 5.8/826=2...(10) HA THR 56 + H GLY 357 OK 17 65 - 26 - 3.2/827=5, 4.6/826=4, 111/4.2=3, 2122=2...(11) HA2 GLY 110 - H GLY 357 lone 1 100 - 1 - HA2 GLY 110 - H GLY 57 lone 1 100 - 1 - HA LEU 122 - H GLY 357 lone 1 57 - 1 - HA LEU 122 - H GLY 57 lone 0 57 - 1 - HB2 SER 111 - H GLY 357 lone 0 60 - 1 - HB2 SER 111 - H GLY 57 lone 0 60 - 1 - Peak 820 from n15no.peaks (4.22, 7.62, 108.98 ppm; 3.02 A): 1 out of 18 assignments used, quality = 0.97: HA3 GLY 57 + H GLY 57 OK 97 97 - 100 - 2.9=100 HA3 GLY 57 - H GLY 357 OK 29 97 - 31 - 1.8/158=6, 950/3.0=5, 2128=4, ~950=2...(13) HA GLU 53 - H GLY 57 OK 20 93 - 22 - 3.6/159=3, 3.3/823=3, 3.0/159=3, 5.4/2185=3...(8) HA GLU 53 - H GLY 357 OK 20 93 - 21 - 3.3/823=3, 3.6/159=3, 3.0/159=3, 5.4/2185=3...(8) HA GLU 60 - H GLY 357 OK 15 100 - 15 - 3.0/398=3, 4.2/824=3, 3.0/823=2, 3.0/822=2 HA GLU 60 - H GLY 57 OK 14 100 - 15 - 3.0/398=3, 4.2/824=3, 3.0/823=2, 3.0/822=2 HA GLU 67 - H GLY 357 lone 4 99 - 4 - HA GLU 67 - H GLY 57 lone 4 99 - 4 - HA2 GLY 39 - H GLY 357 lone 3 99 - 3 - HA2 GLY 39 - H GLY 57 lone 3 99 - 3 - HA ALA 117 - H GLY 357 lone 3 78 - 3 - 4.3/1658=1 HA ALA 117 - H GLY 57 lone 2 78 - 3 - 4.3/1658=1 HA GLU 76 - H GLY 357 lone 1 68 - 2 - HA GLU 76 - H GLY 57 lone 1 68 - 2 - HA LEU 118 - H GLY 357 lone 1 65 - 2 - HA LEU 118 - H GLY 57 lone 1 65 - 2 - HA LEU 86 - H GLY 57 lone 0 60 - 1 - HA LEU 86 - H GLY 357 lone 0 60 - 1 - Peak 821 from n15no.peaks (3.83, 7.62, 108.98 ppm; 3.90 A): 4 out of 24 assignments used, quality = 0.95: HD3 PRO 58 + H GLY 57 OK 62 93 - 66 - 4.8=54, ~2147=6, 7.5/827=4, 2.3/825=3...(11) HA GLU 54 + H GLY 357 OK 51 100 - 51 - 2185=9, 4.8/826=7, 3.0/159=6, 2186/4.6=5...(21) HA GLU 54 + H GLY 57 OK 49 100 - 49 - 2185=9, 4.8/826=9, 3.0/159=6, 5.3/2124=5...(16) HD3 PRO 58 + H GLY 357 OK 45 93 - 48 - 3.7/158=6, 2151/3.0=6, 3.7/2128=5, 2150/4.8=5...(23) HD2 PRO 97 - H GLY 357 OK 15 97 - 15 - 3423/400=2, 3428=1, 2.3/825=1 HD2 PRO 97 - H GLY 57 OK 14 97 - 15 - 3423/400=2, 3428=1, 2.3/825=1 HD3 PRO 98 - H GLY 357 OK 13 99 - 13 - 3.6/3436=1 HD3 PRO 98 - H GLY 57 OK 12 99 - 12 - 3.6/3436=1 HD2 PRO 126 - H GLY 357 lone 10 99 - 10 - 3.6/158=1 HD2 PRO 126 - H GLY 57 lone 9 99 - 10 - 3.6/158=1 HD2 PRO 40 - H GLY 357 lone 6 90 - 7 - HD2 PRO 40 - H GLY 57 lone 6 90 - 6 - HA ARG 48 - H GLY 357 lone 5 100 - 5 - 2001/7.3=1 HA ARG 48 - H GLY 57 lone 4 100 - 4 - HA3 GLY 110 - H GLY 357 lone 3 97 - 3 - HA3 GLY 110 - H GLY 57 lone 3 97 - 3 - HD3 PRO 112 - H GLY 357 lone 3 76 - 4 - HA GLU 81 - H GLY 357 lone 3 100 - 3 - HD3 PRO 112 - H GLY 57 lone 3 76 - 4 - HA GLU 81 - H GLY 57 lone 3 100 - 3 - HA ARG 66 - H GLY 357 lone 2 60 - 3 - HA ARG 66 - H GLY 57 lone 2 60 - 3 - QA GLY 128 - H GLY 357 lone 2 98 - 2 - QA GLY 128 - H GLY 57 lone 2 98 - 2 - Peak 822 from n15no.peaks (2.00, 7.62, 108.98 ppm; 4.31 A): 6 out of 30 assignments used, quality = 0.95: QB GLU 54 + H GLY 57 OK 45 87 - 52 - 2.5/2185=10, 5.1/826=10, 4.8/2124=7, 3.2/159=7...(16) QB GLU 54 + H GLY 357 OK 44 87 - 50 - 2.5/2185=10, 5.1/826=8, 3.2/159=7, 4.8/2124=6...(19) HB3 GLU 60 + H GLY 357 OK 41 100 - 41 - 2233/4.2=7, 3.0/824=7, 4.0/398=7, 1.8/823=5...(12) HB3 GLU 60 + H GLY 57 OK 40 100 - 40 - 2233/4.2=7, 3.0/824=7, 4.0/398=6, 1.8/823=4...(11) HB2 GLU 53 + H GLY 357 OK 32 68 - 47 - 2.5/823=7, 2582/4.2=6, 3.9/159=5, 4.7/159=5...(16) HB2 GLU 53 + H GLY 57 OK 31 68 - 46 - 2.5/823=7, 2582/4.2=7, 3.9/159=5, 4.7/159=5...(15) HB3 PRO 98 - H GLY 357 lone 9 97 - 10 - 2.3/3436=2, 3.0/821=1 HB3 PRO 98 - H GLY 57 lone 9 97 - 9 - 2.3/3436=2, 3.0/821=1 HB3 PRO 126 - H GLY 357 lone 8 87 - 9 - 2.3/158=2, 3.0/821=1 HG LEU 93 - H GLY 357 lone 8 100 - 8 - 7.6/399=1 HB3 PRO 126 - H GLY 57 lone 8 87 - 9 - 2.3/158=2, 3.0/821=1 HG LEU 93 - H GLY 57 lone 8 100 - 8 - 7.6/399=1 QB GLU 76 - H GLY 357 lone 7 98 - 7 - QB GLU 76 - H GLY 57 lone 7 98 - 7 - HB2 ARG 103 - H GLY 357 lone 5 100 - 5 - HB2 ARG 103 - H GLY 57 lone 5 100 - 5 - QB ARG 70 - H GLY 357 lone 5 81 - 6 - QB ARG 70 - H GLY 57 lone 4 81 - 6 - QG PRO 75 - H GLY 357 lone 3 95 - 4 - QG PRO 75 - H GLY 57 lone 3 95 - 3 - HB2 PRO 109 - H GLY 357 lone 3 98 - 3 - HB2 PRO 109 - H GLY 57 lone 3 98 - 3 - HB2 GLU 81 - H GLY 357 lone 3 93 - 3 - HB2 GLU 81 - H GLY 57 lone 3 93 - 3 - HB2 GLU 113 - H GLY 357 lone 3 89 - 3 - HB2 GLU 113 - H GLY 57 lone 2 89 - 3 - QB GLN 82 - H GLY 57 lone 2 100 - 2 - QB GLN 82 - H GLY 357 lone 2 100 - 2 - QB ARG 123 - H GLY 357 lone 1 68 - 2 - QB ARG 123 - H GLY 57 lone 1 68 - 2 - Peak 823 from n15no.peaks (2.14, 7.62, 108.98 ppm; 4.13 A): 6 out of 22 assignments used, quality = 0.91: QG GLU 53 + H GLY 357 OK 52 98 - 53 - 2078/4.2=9, 2077/5.8=7, 814/4.6=6, 2107/3.6=5...(19) QG GLU 53 + H GLY 57 OK 49 98 - 50 - 2078/4.2=9, 814/4.6=6, 2077/5.8=6, 2107/3.6=5...(17) HB2 GLU 60 + H GLY 357 OK 29 87 - 34 - 3.0/824=7, 4.0/398=6, 1.8/822=4, 2236/4.2=4...(11) HB2 GLU 60 + H GLY 57 OK 29 87 - 33 - 3.0/824=7, 4.0/398=6, 1.8/822=4, 2236/4.2=4...(11) HB3 GLN 64 + H GLY 357 OK 17 100 - 17 - 3.0/3628=4, 1766/4.2=3, 2103/4.4=2, 2107/3.6=2...(7) HB3 GLN 64 + H GLY 57 OK 16 100 - 16 - 3.0/3628=4, 1766/4.2=3, 2103/4.3=2, 2107/3.6=2...(7) QB GLU 67 - H GLY 357 lone 8 78 - 10 - 2.5/824=2 QB GLU 67 - H GLY 57 lone 8 78 - 10 - 2.5/824=2 HB2 LEU 68 - H GLY 357 lone 7 85 - 8 - 3.1/2533=1, ~2487=1, 4.3/398=1 HB2 LEU 68 - H GLY 57 lone 7 85 - 8 - 3.1/2533=1, ~2487=1, 4.3/398=1 QB GLN 71 - H GLY 357 lone 5 100 - 5 - QB GLN 71 - H GLY 57 lone 5 100 - 5 - QG GLU 90 - H GLY 357 lone 4 100 - 4 - QG GLU 90 - H GLY 57 lone 4 100 - 4 - QB GLU 114 - H GLY 357 lone 4 57 - 6 - 509/4.8=1, 7.0/1658=1 HB2 LEU 118 - H GLY 357 lone 4 76 - 5 - HB2 LEU 118 - H GLY 57 lone 4 76 - 5 - QB GLU 114 - H GLY 57 lone 4 57 - 6 - 509/4.8=1, 7.0/1658=1 QB GLU 85 - H GLY 357 lone 2 81 - 3 - QB GLU 85 - H GLY 57 lone 2 81 - 3 - HG3 MET 83 - H GLY 357 lone 2 99 - 2 - HG3 MET 83 - H GLY 57 lone 1 99 - 1 - Peak 824 from n15no.peaks (2.36, 7.62, 108.98 ppm; 4.75 A): 5 out of 14 assignments used, quality = 0.78: HG3 GLU 60 + H GLY 357 OK 44 99 - 45 - 2108/3.6=10, 2229/4.2=9, 2105/4.4=8, 4.8/398=7...(12) HG3 GLU 60 + H GLY 57 OK 43 99 - 44 - 2108/3.6=10, 2229/4.2=9, 2105/4.3=8, 4.8/398=7...(11) HG2 GLU 67 + H GLY 357 OK 12 95 - 13 - 2105/4.4=2, 1765/4.2=1, 1363/3.0=1, 2108/3.6=1 HG2 GLU 67 + H GLY 57 OK 12 95 - 13 - 2105/4.3=2, 1765/4.2=1, 1363/2.9=1, 2108/3.6=1 HG2 GLN 101 + H GLY 357 OK 10 95 - 11 - HG2 GLN 101 - H GLY 57 poor 10 95 - 10 - HG2 GLU 114 - H GLY 357 lone 5 60 - 9 - 1444/4.8=2, 8.3/1658=1 HG2 GLU 114 - H GLY 57 lone 5 60 - 9 - 1444/4.8=2, 8.3/1658=1 QG GLU 99 - H GLY 357 lone 5 76 - 6 - HG2 GLU 76 - H GLY 357 lone 5 68 - 7 - QG GLU 99 - H GLY 57 lone 5 76 - 6 - HG2 GLU 76 - H GLY 57 lone 5 68 - 7 - HG2 GLU 85 - H GLY 357 lone 2 60 - 3 - HG2 GLU 85 - H GLY 57 lone 2 60 - 3 - Peak 825 from n15no.peaks (2.29, 7.62, 108.98 ppm; 4.76 A): 8 out of 30 assignments used, quality = 0.92: QG GLU 54 + H GLY 57 OK 40 78 - 51 - 3.3/2185=11, 5.7/826=11, 5.9/2124=7, 7.4/827=7...(15) HG2 PRO 58 + H GLY 57 OK 37 71 - 53 - 6.8=35, 2.3/821=8, ~2147=8, 7.2/398=4...(6) QG GLU 54 + H GLY 357 OK 36 78 - 46 - 3.3/2185=11, 5.7/826=8, 4.4/159=6, 5.9/2124=6...(15) HG2 PRO 58 + H GLY 357 OK 33 71 - 46 - 2.3/821=6, ~2148=5, 5.6/158=5, ~2151=5...(15) HG2 PRO 97 + H GLY 357 OK 16 100 - 16 - 3429/400=2, 2.3/3428=2, 3408/4.8=2, 3407/4.8=1 HB2 GLN 64 + H GLY 357 OK 16 100 - 16 - 3.0/3628=5, 2330/4.4=4, 1.8/823=3 HG2 PRO 97 + H GLY 57 OK 16 100 - 16 - 3429/400=2, 2.3/3428=2, 3408/4.8=2, 3407/4.8=1 HB2 GLN 64 + H GLY 57 OK 15 100 - 15 - 3.0/3628=5, 2330/4.3=4, 1.8/823=3 HB VAL 119 - H GLY 357 lone 8 90 - 9 - 2154/4.8=2, 995/4.8=2 HG3 GLU 114 - H GLY 357 lone 8 90 - 9 - 1446/4.8=2, 1.8/824=1, 2154/4.8=1, 8.3/1658=1 HB VAL 119 - H GLY 57 lone 8 90 - 9 - 2154/4.8=2, 995/4.8=2 HG3 GLU 114 - H GLY 57 lone 8 90 - 9 - 1446/4.8=2, 1.8/824=1, 2154/4.8=1, 8.3/1658=1 HB2 PRO 126 - H GLY 357 lone 7 68 - 10 - 2.3/158=2, 3.0/821=1, 1.8/822=1 HG3 GLU 76 - H GLY 357 lone 7 100 - 7 - 1.8/824=1 HB2 PRO 126 - H GLY 57 lone 7 68 - 10 - 2.3/158=2, 3.0/821=1, 1.8/822=1 HG2 PRO 40 - H GLY 357 lone 7 85 - 8 - HG3 GLU 76 - H GLY 57 lone 6 100 - 6 - 1.8/824=1 HG2 PRO 40 - H GLY 57 lone 6 85 - 7 - HB2 PRO 38 - H GLY 357 lone 5 85 - 6 - 3.9/398=2, 1517/5.8=1 HB2 PRO 38 - H GLY 57 lone 5 85 - 6 - 3.9/398=2, 1517/5.8=1 QG GLU 125 - H GLY 357 lone 5 87 - 5 - 1462/6.0=1 QG GLU 125 - H GLY 57 lone 4 87 - 5 - 1462/6.0=1 HB2 LEU 89 - H GLY 57 lone 3 83 - 4 - HB2 LEU 89 - H GLY 357 lone 3 83 - 4 - HG3 GLU 85 - H GLY 357 lone 2 65 - 3 - HG3 GLU 85 - H GLY 57 lone 2 65 - 3 - QB GLN 107 - H GLY 57 lone 2 95 - 2 - QB GLN 107 - H GLY 357 lone 2 95 - 2 - HG2 GLU 41 - H GLY 357 lone 1 57 - 1 - HG2 GLU 41 - H GLY 57 lone 1 57 - 1 - Peak 826 from n15no.peaks (1.44, 7.62, 108.98 ppm; 3.84 A): 2 out of 10 assignments used, quality = 0.80: QB ALA 55 + H GLY 57 OK 63 99 - 63 - 5.8=29, 817/4.6=12, 2106/3.6=11, 2.1/2124=9...(15) QB ALA 55 + H GLY 357 OK 47 99 - 47 - 2106/3.6=9, 2.1/2124=8, 817/4.6=7, 4.8/2185=5...(19) QB ALA 102 - H GLY 357 lone 5 99 - 5 - QB ALA 102 - H GLY 57 lone 5 99 - 5 - HB3 LEU 118 - H GLY 357 lone 2 68 - 3 - HB3 LEU 118 - H GLY 57 lone 2 68 - 3 - QB ALA 42 - H GLY 357 lone 2 100 - 2 - QB ALA 42 - H GLY 57 lone 2 100 - 2 - ?HB3 LEU 73 - H GLY 357 lone 1 71 - 1 - ?HB3 LEU 73 - H GLY 57 lone 1 71 - 1 - Peak 827 from n15no.peaks (1.29, 7.62, 108.98 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.96: QG2 THR 56 + H GLY 57 OK 92 99 - 92 - 4.2=84, 111/3.6=17, 2.1/819=11, 818/4.6=10...(11) QG2 THR 56 + H GLY 357 OK 49 99 - 50 - 111/3.6=9, 818/4.6=6, 114/4.4=6, 2.1/819=5...(15) ?HB3 LEU 73 - H GLY 57 poor 9 89 - 10 - 111/3.6=2, 818/4.6=2, 114/4.3=1 ?HB3 LEU 73 - H GLY 357 lone 9 89 - 10 - 111/3.6=2, 818/4.6=2, 114/4.4=1, 2114/6.4=1 HG3 GLN 91 - H GLY 357 lone 7 97 - 7 - HG3 GLN 91 - H GLY 57 lone 7 97 - 7 - HB3 LEU 62 - H GLY 57 lone 3 71 - 4 - HB3 LEU 62 - H GLY 357 lone 3 71 - 4 - Peak 828 from n15no.peaks (2.48, 6.91, 111.94 ppm; 3.53 A): 4 out of 10 assignments used, quality = 0.93: HG2 GLN 59 + HE22 GLN 59 OK 85 85 - 100 - 3.5=100 HG2 GLN 59 + HE22 GLN 359 OK 39 85 - 46 - 829/1.7=8, 132/3.9=7, 1.8/2217=5, 2221=5...(16) HG3 GLN 64 + HE22 GLN 59 OK 11 100 - 11 - 3628/1.7=7 HG3 GLN 64 + HE22 GLN 359 OK 11 100 - 11 - 3628/1.7=7 QB GLU 90 - HE22 GLN 59 lone 9 96 - 10 - 829/1.7=2, 4.0/1149=1 QB GLU 90 - HE22 GLN 359 lone 8 96 - 9 - 829/1.7=1, 4.0/1149=1 HG2 GLU 113 - HE22 GLN 59 lone 7 87 - 8 - 829/1.7=1 HG2 GLU 113 - HE22 GLN 359 lone 6 87 - 7 - 829/1.7=1 HB3 CYS 69 - HE22 GLN 59 lone 3 71 - 5 - HB3 CYS 69 - HE22 GLN 359 lone 3 71 - 4 - Peak 829 from n15no.peaks (2.48, 7.62, 111.94 ppm; 3.39 A): 4 out of 10 assignments used, quality = 0.90: HG2 GLN 59 + HE21 GLN 59 OK 79 85 - 93 - 3.5=92, 2.5/848=5, 129/5.9=3, 4.6/165=3...(6) HG2 GLN 59 + HE21 GLN 359 OK 36 85 - 43 - 828/1.7=7, 132/3.9=6, 1.8/2218=6, 2222=5...(15) HG3 GLN 64 + HE21 GLN 59 OK 14 100 - 14 - 3628=8, 828/1.7=2 HG3 GLN 64 + HE21 GLN 359 OK 14 100 - 14 - 3628=8, 828/1.7=2 QB GLU 90 - HE21 GLN 59 lone 7 96 - 8 - 828/1.7=2, 5.5/1860=1 QB GLU 90 - HE21 GLN 359 lone 6 96 - 7 - 828/1.7=2, 5.5/1860=1 HG2 GLU 113 - HE21 GLN 59 lone 5 87 - 6 - 828/1.7=1 HG2 GLU 113 - HE21 GLN 359 lone 5 87 - 6 - 828/1.7=1 HB3 CYS 69 - HE21 GLN 59 lone 3 71 - 4 - HB3 CYS 69 - HE21 GLN 359 lone 2 71 - 3 - Peak 830 from n15no.peaks (4.23, 8.58, 122.04 ppm; 3.22 A): 2 out of 14 assignments used, quality = 0.99: HA GLU 60 + H GLU 60 OK 99 99 - 100 - 3.0=100 HA GLU 60 + H GLU 360 OK 46 99 - 47 - 3.6/172=7, 2246=6, 3.0/2251=6, 3.0/861=4...(21) HA THR 56 - H GLU 360 OK 16 78 - 20 - 3.2/1776=5, 3.6/398=4, 2108/4.8=3, 4.6/864=3...(7) HA THR 56 - H GLU 60 OK 16 78 - 20 - 3.2/1776=5, 3.6/398=3, 2108/4.8=3, 4.6/864=3...(7) HA3 GLY 57 - H GLU 60 OK 14 76 - 19 - 2.9/398=4, 5.7/1776=3, 7.0/2212=2, 831/4.6=2...(6) HA3 GLY 57 - H GLU 360 OK 13 76 - 18 - 2.9/398=4, 5.7/1776=3, 3.7/859=2, 831/4.6=1...(6) HA GLU 67 - H GLU 360 OK 10 85 - 12 - 2246=1, 2.5/861=1, 3.6/959=1 HA GLU 67 - H GLU 60 OK 10 85 - 12 - 2246=1, 2.5/861=1, 3.6/959=1 HA GLU 53 - H GLU 360 lone 6 100 - 6 - HA ALA 117 - H GLU 60 lone 6 97 - 6 - HA ALA 117 - H GLU 360 lone 6 97 - 6 - HA GLU 53 - H GLU 60 lone 6 100 - 6 - HA2 GLY 39 - H GLU 360 lone 5 83 - 6 - HA2 GLY 39 - H GLU 60 lone 5 83 - 6 - Peak 831 from n15no.peaks (4.22, 8.49, 118.12 ppm; 4.09 A): 4 out of 14 assignments used, quality = 0.94: HA GLU 60 + H GLN 59 OK 61 100 - 61 - 6.3=28, 3.6/162=10, ~2212=5, 5.0/1672=5...(18) HA GLU 60 + H GLN 359 OK 51 100 - 51 - 3.6/162=8, 830/4.6=4, 5.0/1672=4, 5.6/2211=4...(29) HA3 GLY 57 + H GLN 59 OK 45 89 - 51 - 6.5=25, 1.8/170=10, 3.7/832=6, 5.6/836=5...(11) HA3 GLY 57 + H GLN 359 OK 39 89 - 44 - 1.8/170=9, 4.8/169=6, 3.7/832=6, 5.6/836=4...(18) HA ALA 117 - H GLN 359 OK 20 90 - 23 - 4.3/840=7, 2.9/533=3, 2.1/1693=2, 6.9/839=2...(8) HA ALA 117 - H GLN 59 OK 20 90 - 22 - 4.3/840=7, 2.9/533=3, 2.1/1693=2, 6.9/839=2...(8) HA THR 56 - H GLN 359 OK 17 63 - 27 - 5.4/170=4, 3.0/2120=4, 3.6/163=3, 8.2/169=2...(11) HA THR 56 - H GLN 59 OK 15 63 - 23 - 5.4/170=5, 3.0/2120=3, 3.6/163=3, 7.2/832=2...(9) HA GLU 67 - H GLN 359 OK 11 95 - 12 - 4.0/836=1, 6.4/841=1 HA GLU 67 - H GLN 59 OK 11 95 - 11 - 4.0/836=1, 6.4/841=1 HA GLU 53 - H GLN 359 lone 7 99 - 8 - 2147/5.6=1 HA GLU 53 - H GLN 59 lone 6 99 - 6 - 2147/5.6=1 HA2 GLY 39 - H GLN 359 lone 6 93 - 6 - HA2 GLY 39 - H GLN 59 lone 6 93 - 6 - Peak 832 from n15no.peaks (4.10, 8.49, 118.12 ppm; 3.78 A): 5 out of 14 assignments used, quality = 0.93: HD2 PRO 58 + H GLN 359 OK 60 100 - 60 - 2.3/836=9, 3.6/169=7, 2149/3.5=6, 1.8/834=5...(23) HD2 PRO 58 + H GLN 59 OK 57 100 - 57 - 5.6=31, 2.3/836=12, 3.7/170=6, 2.3/2166=5...(10) HA GLU 114 + H GLN 359 OK 26 98 - 27 - 3874=5, 5.0/839=2, 504/3.8=2, 7.3/840=2...(9) HA GLU 114 + H GLN 59 OK 25 98 - 26 - 3874=5, 5.0/839=2, 7.3/840=2, 504/4.1=2...(9) HA ALA 63 + H GLN 359 OK 23 100 - 23 - 6.2/842=4, 3.6/161=3, 6.1/838=2, 6.4/161=2...(9) HA ALA 63 - H GLN 59 OK 22 100 - 23 - 6.2/842=4, 3.6/161=2, 6.1/838=2, 6.4/161=2...(8) HA TYR 52 - H GLN 359 OK 13 100 - 13 - 2142/3.8=2, 2135/3.8=2, 3874=1, 978/3.5=1...(7) HA TYR 52 - H GLN 59 OK 12 100 - 12 - 2142/4.1=2, 2135/4.1=2, 3874=1, 978/3.6=1...(7) HA GLN 64 - H GLN 359 OK 10 73 - 14 - 2.9/161=3, 3.9/835=2, 8.8/842=2, ~2214=1 HA GLN 64 - H GLN 59 OK 10 73 - 14 - 2.9/161=3, 3.9/835=2, 8.8/842=2, ~2214=1 HA GLU 85 - H GLN 359 lone 5 76 - 7 - HA GLU 85 - H GLN 59 lone 5 76 - 7 - HA LEU 68 - H GLN 359 lone 5 60 - 8 - 3.9/841=2 HA LEU 68 - H GLN 59 lone 4 60 - 7 - 3.9/841=2 Peak 833 from n15no.peaks (3.96, 8.49, 118.12 ppm; 3.41 A): 2 out of 24 assignments used, quality = 1.00: HA GLN 59 + H GLN 59 OK 100 100 - 100 - 2.9=100 HA GLN 59 + H GLN 359 OK 55 100 - 55 - 2209=7, 2.5/2211=6, 4.0/835=5, 130/3.4=5...(26) HA ALA 115 - H GLN 359 OK 15 76 - 19 - 5.0/840=4, 2.1/839=3, 2.9/565=2, 130/3.4=1 HA ALA 115 - H GLN 59 OK 14 76 - 19 - 5.0/840=4, 2.1/839=3, 2.9/565=2, 130/3.3=1 HA PRO 112 - H GLN 59 OK 11 83 - 14 - HA PRO 112 - H GLN 359 OK 11 83 - 14 - HA GLN 105 - H GLN 59 lone 9 93 - 10 - 459/3.3=1, 3602/4.6=1 HA GLN 105 - H GLN 359 lone 9 93 - 10 - 3602/4.6=1, 459/3.4=1 HA GLN 91 - H GLN 359 lone 9 97 - 9 - 6.2/164=1 HA GLN 91 - H GLN 59 lone 9 97 - 9 - HA LEU 89 - H GLN 59 poor 7 73 - 10 - HA LEU 89 - H GLN 359 lone 7 73 - 10 - QA GLY 106 - H GLN 59 lone 5 99 - 5 - QA GLY 106 - H GLN 359 lone 5 99 - 5 - QA GLY 121 - H GLN 359 lone 4 89 - 4 - 6.4/841=1 QA GLY 121 - H GLN 59 lone 4 89 - 4 - 6.4/841=1 HA ARG 46 - H GLN 359 lone 4 81 - 5 - HA ARG 46 - H GLN 59 lone 4 81 - 5 - QA GLY 127 - H GLN 359 lone 4 99 - 4 - QA GLY 127 - H GLN 59 lone 4 99 - 4 - HA GLN 82 - H GLN 59 lone 3 99 - 3 - HA GLN 82 - H GLN 359 lone 3 99 - 3 - HA GLN 71 - H GLN 359 lone 3 85 - 3 - HA GLN 71 - H GLN 59 lone 3 85 - 3 - Peak 834 from n15no.peaks (3.82, 8.49, 118.12 ppm; 4.06 A): 3 out of 32 assignments used, quality = 0.91: HD3 PRO 58 + H GLN 59 OK 67 100 - 67 - 5.6=38, 2.3/836=13, 1.8/832=8, 3.7/170=7...(14) HD3 PRO 58 + H GLN 359 OK 67 100 - 67 - 2.3/836=10, 1.8/832=9, 2152/3.5=8, 3.6/169=8...(27) HD2 PRO 97 + H GLN 359 OK 20 100 - 20 - 2141/3.8=1, 979/3.5=1, 2134/3.8=1, 5.3/3358=1...(6) HA GLU 113 - H GLN 359 OK 19 87 - 22 - 3.6/836=4, 3.6/835=2, 5.4/3874=2, 2.9/544=2...(6) HD2 PRO 97 - H GLN 59 OK 19 100 - 19 - 979/3.6=1, 2141/4.1=1, 2134/4.1=1, 5.3/3358=1...(6) HA GLU 113 - H GLN 59 OK 19 87 - 21 - 3.6/836=4, 3.6/835=2, 5.4/3874=2, 7.4/839=1...(6) HD3 PRO 112 - H GLN 359 OK 17 97 - 18 - 2.3/3811=2, 3759/3.8=1, 3.6/833=1 HD3 PRO 112 - H GLN 59 OK 17 97 - 18 - 2.3/3811=1, 3759/4.1=1, 3.6/833=1 HA GLU 54 - H GLN 359 OK 15 92 - 16 - 2185/7.3=3, 101/5.0=2, 979/3.5=1, 2141/3.8=1...(7) HD3 PRO 98 - H GLN 359 OK 13 85 - 16 - 3.6/3438=2, 4083/3.5=2, 2134/3.8=1, 2141/3.8=1 HA GLU 54 - H GLN 59 OK 12 92 - 14 - 2185/7.5=3, 101/5.0=2, 979/3.6=1, 2141/4.1=1...(7) HD3 PRO 98 - H GLN 59 OK 12 85 - 15 - 3.6/3438=2, 4083/3.6=2, 2134/4.1=1, 2141/4.1=1 HD2 PRO 126 - H GLN 359 OK 12 99 - 12 - 4083/3.5=2, 3.8/169=2, 3.6/170=1, 2141/3.8=1 HD2 PRO 126 - H GLN 59 OK 11 99 - 11 - 4083/3.6=2, 3.8/169=2, 3.6/170=1 HA ARG 48 - H GLN 359 poor 9 87 - 10 - 2.5/1992=3, 2001=3 HA ARG 48 - H GLN 59 lone 9 87 - 10 - 2.5/1992=3, 2001=3 HA VAL 104 - H GLN 359 poor 9 85 - 10 - 3588/4.8=2, 3575/4.6=1 HA VAL 104 - H GLN 59 lone 8 85 - 10 - 3588/4.6=2, 3575/4.6=1 HA ARG 66 - H GLN 359 lone 7 90 - 8 - HA ARG 66 - H GLN 59 lone 7 90 - 8 - HA2 GLY 94 - H GLN 359 poor 7 63 - 11 - 3.0/162=2, 5.9/161=1 HA2 GLY 94 - H GLN 59 poor 7 63 - 11 - 3.0/162=2, 5.9/161=1 HA3 GLY 110 - H GLN 359 lone 5 100 - 5 - HA3 GLY 110 - H GLN 59 lone 5 100 - 5 - HD2 PRO 40 - H GLN 359 lone 4 60 - 6 - HA GLU 81 - H GLN 359 lone 3 89 - 4 - HD2 PRO 40 - H GLN 59 lone 3 60 - 5 - HA GLU 81 - H GLN 59 lone 3 89 - 4 - HA LYS 80 - H GLN 359 lone 3 68 - 4 - HA LYS 80 - H GLN 59 lone 3 68 - 4 - QA GLY 128 - H GLN 359 lone 2 78 - 2 - QA GLY 128 - H GLN 59 lone 2 78 - 2 - Peak 835 from n15no.peaks (2.48, 8.49, 118.12 ppm; 3.43 A): 6 out of 10 assignments used, quality = 0.87: HG2 GLN 59 + H GLN 59 OK 60 87 - 70 - 4.6=41, 129/2.9=10, 2.5/837=9, ~1316=6...(16) HG2 GLN 59 + H GLN 359 OK 49 87 - 56 - 132/3.4=7, 129/2.9=7, 2.5/2211=6, ~1316=5...(22) HG3 GLN 64 + H GLN 359 OK 11 100 - 11 - 4.9/161=1, 3628/6.8=1 HG3 GLN 64 + H GLN 59 OK 11 100 - 11 - 4.9/161=1, 3628/6.9=1, 129/2.9=1 HG2 GLU 113 + H GLN 359 OK 10 85 - 12 - 1.8/836=4 HG2 GLU 113 + H GLN 59 OK 10 85 - 12 - 1.8/836=4 QB GLU 90 - H GLN 359 lone 7 95 - 7 - QB GLU 90 - H GLN 59 lone 7 95 - 7 - HB3 CYS 69 - H GLN 359 lone 3 73 - 4 - HB3 CYS 69 - H GLN 59 lone 3 73 - 4 - Peak 836 from n15no.peaks (2.23, 8.49, 118.12 ppm; 3.40 A): 4 out of 12 assignments used, quality = 0.56: HG2 PRO 58 + H GLN 59 OK 28 60 - 47 - 5.0=31, 2.3/832=6, 1.8/2166=5, 2.3/834=4...(8) HG2 PRO 58 + H GLN 359 OK 23 60 - 38 - 2.3/832=6, 3.8/169=5, 2.3/834=4, 1.8/2166=3...(16) HG3 GLU 113 + H GLN 359 OK 11 99 - 11 - 1.8/835=2 HG3 GLU 113 + H GLN 59 OK 11 99 - 11 - 1.8/835=2 HG3 GLU 67 - H GLN 359 lone 4 78 - 5 - HG3 GLU 67 - H GLN 59 lone 4 78 - 5 - HB2 MET 83 - H GLN 359 lone 2 96 - 2 - HB2 MET 83 - H GLN 59 lone 2 96 - 2 - HG3 GLU 85 - H GLN 359 lone 2 65 - 2 - HG3 GLU 85 - H GLN 59 lone 2 65 - 2 - HG3 GLU 81 - H GLN 359 lone 1 96 - 1 - HG3 GLU 81 - H GLN 59 lone 1 96 - 1 - Peak 837 from n15no.peaks (2.12, 8.49, 118.12 ppm; 2.96 A): 6 out of 32 assignments used, quality = 0.95: QB GLN 59 + H GLN 59 OK 77 95 - 82 - 3.3=72, 2.5/835=8, 2212/4.6=4, 2.5/2219=4...(15) QB GLN 59 + H GLN 359 OK 49 95 - 52 - 2.5/835=6, 2211=6, 130/2.9=4, 2.5/833=4...(29) HB2 GLU 60 + H GLN 59 OK 26 100 - 26 - 6.9=8, 4.2/162=4, 3.0/831=3, 2250/4.6=3...(9) HB2 GLU 60 + H GLN 359 OK 18 100 - 18 - 4.2/162=4, 3.0/831=2, 2250/4.6=2, 5.7/1672=2...(6) QB GLU 114 + H GLN 359 OK 14 98 - 15 - 2.5/3874=2, 512/3.8=2, 5.0/839=1, 7.0/840=1...(6) QB GLU 114 + H GLN 59 OK 14 98 - 14 - 2.5/3874=2, 512/4.1=1, 5.0/839=1, 7.0/840=1...(6) QB GLU 67 - H GLN 359 lone 6 100 - 6 - 2.5/836=1 HB2 PRO 112 - H GLN 359 lone 6 71 - 9 - QB GLU 67 - H GLN 59 lone 6 100 - 6 - 2.5/836=1 HB3 GLN 64 - H GLN 359 lone 6 87 - 7 - 4.0/161=1, 3.0/835=1 HB2 PRO 112 - H GLN 59 lone 6 71 - 9 - HB3 GLN 64 - H GLN 59 lone 6 87 - 7 - 3.0/835=1, 4.0/161=1 HB2 LEU 118 - H GLN 59 lone 6 100 - 6 - HB2 LEU 118 - H GLN 359 lone 5 100 - 5 - HG3 PRO 97 - H GLN 59 lone 4 76 - 5 - HG3 PRO 97 - H GLN 359 lone 4 76 - 5 - QB GLN 105 - H GLN 59 lone 4 63 - 6 - QB GLU 85 - H GLN 359 lone 4 100 - 4 - QB GLN 105 - H GLN 359 lone 4 63 - 6 - QG GLU 90 - H GLN 59 lone 3 89 - 4 - 2.1/835=1 QG GLU 90 - H GLN 359 lone 3 89 - 4 - 2.1/835=1 QB GLU 85 - H GLN 59 lone 3 100 - 3 - HG3 PRO 98 - H GLN 359 lone 3 81 - 4 - HG3 PRO 98 - H GLN 59 lone 3 81 - 4 - HG3 PRO 40 - H GLN 359 lone 2 96 - 2 - HG3 PRO 40 - H GLN 59 lone 2 96 - 2 - HG2 PRO 109 - H GLN 359 lone 2 89 - 2 - HG2 PRO 109 - H GLN 59 lone 2 89 - 2 - QB GLN 71 - H GLN 359 lone 1 87 - 2 - QB GLN 71 - H GLN 59 lone 1 87 - 2 - HG3 MET 83 - H GLN 359 lone 1 65 - 1 - HG3 MET 83 - H GLN 59 lone 1 65 - 1 - Peak 838 from n15no.peaks (1.75, 8.49, 118.12 ppm; 4.88 A): 4 out of 30 assignments used, quality = 0.87: HB2 LEU 62 + H GLN 59 OK 61 100 - 61 - 3.1/842=12, 3.0/839=9, ~2196=7, 3.8/161=7...(20) HB2 LEU 62 + H GLN 359 OK 60 100 - 60 - 3.1/842=12, 3.0/839=9, ~2196=7, 3.8/161=7...(20) HG LEU 89 + H GLN 359 OK 11 78 - 14 - 3.0/3188=2, 3.0/3189=1, 2.1/3196=1, 3.7/3191=1...(6) HG LEU 89 + H GLN 59 OK 11 78 - 14 - 3.0/3188=1, 3.0/3189=1, 3.7/3191=1, 2.1/3196=1...(6) HB2 LEU 45 - H GLN 59 lone 9 100 - 9 - 1.8/839=1 HB2 LEU 45 - H GLN 359 lone 9 100 - 9 - 1.8/839=1 QD LYS 80 - H GLN 359 lone 7 96 - 8 - 2.5/2891=2, 2879/3.4=1 QD LYS 80 - H GLN 59 lone 7 96 - 7 - 2.5/2891=2, 2879/3.3=1 QB LEU 84 - H GLN 359 lone 7 100 - 7 - QB LEU 84 - H GLN 59 lone 7 100 - 7 - QB ARG 48 - H GLN 359 poor 7 60 - 11 - 2.5/2001=4, 1992=3, 5.3/170=1 QB ARG 48 - H GLN 59 poor 7 60 - 11 - 2.5/2001=4, 1992=3 HG3 PRO 109 - H GLN 59 lone 5 100 - 5 - HG3 PRO 109 - H GLN 359 lone 5 100 - 5 - HB2 LEU 86 - H GLN 359 lone 5 97 - 5 - HB2 LEU 86 - H GLN 59 lone 5 97 - 5 - HG2 ARG 78 - H GLN 359 lone 4 92 - 5 - 4.2/169=1 HG2 ARG 78 - H GLN 59 lone 4 92 - 5 - 4.2/169=1 HG3 ARG 103 - H GLN 359 lone 4 97 - 4 - HG3 ARG 103 - H GLN 59 lone 4 97 - 4 - QE MET 83 - H GLN 359 lone 4 83 - 4 - QE MET 83 - H GLN 59 lone 4 83 - 4 - HG3 ARG 123 - H GLN 59 lone 3 100 - 3 - 4.9/162=1 HG3 ARG 123 - H GLN 359 lone 3 100 - 3 - 4.9/162=1 HB2 ARG 108 - H GLN 59 lone 3 97 - 3 - HB2 ARG 108 - H GLN 359 lone 3 97 - 3 - HG2 ARG 70 - H GLN 59 lone 2 98 - 2 - HG2 ARG 70 - H GLN 359 lone 2 98 - 2 - ?HB3 LEU 73 - H GLN 359 lone 0 28 - 1 - ?HB3 LEU 73 - H GLN 59 lone 0 28 - 1 - Peak 839 from n15no.peaks (1.40, 8.49, 118.12 ppm; 4.91 A): 4 out of 8 assignments used, quality = 0.95: HG LEU 62 + H GLN 59 OK 62 99 - 63 - 2.1/842=14, ~2196=9, 3.0/838=8, ~2195=6...(20) HG LEU 62 + H GLN 359 OK 62 99 - 63 - 2.1/842=14, ~2196=9, 3.0/838=8, ~2195=6...(21) QB ALA 115 + H GLN 359 OK 43 99 - 44 - 4.6/840=9, 1691=4, 2.9/565=3, 5.0/3874=3...(19) QB ALA 115 + H GLN 59 OK 43 99 - 43 - 4.6/840=9, 1691=4, 2.9/565=3, 5.0/3874=3...(19) HB3 LEU 45 - H GLN 359 lone 8 98 - 9 - 1.8/838=1 HB3 LEU 45 - H GLN 59 lone 8 98 - 9 - 1.8/838=1 ?HB3 LEU 73 - H GLN 359 lone 1 77 - 1 - ?HB3 LEU 73 - H GLN 59 lone 1 77 - 1 - Peak 840 from n15no.peaks (1.24, 8.49, 118.12 ppm; 4.20 A): 6 out of 6 assignments used, quality = 0.94: QB ALA 116 + H GLN 359 OK 64 99 - 64 - 1625/3.5=11, 2132/3.8=9, 2138/3.8=8, 1622/4.8=6...(29) QB ALA 116 + H GLN 59 OK 63 99 - 63 - 1625/3.6=11, 2132/4.1=8, 2138/4.1=7, 1622/4.6=7...(28) HB2 LEU 73 + H GLN 59 OK 21 90 - 23 - 1.8/842=3, 2132/4.1=3, 2138/4.1=2, 2206/4.6=2...(11) HB2 LEU 73 + H GLN 359 OK 21 90 - 23 - 2132/3.8=3, 1.8/842=3, 2138/3.8=2, ~2197=2...(10) ?HB3 LEU 73 + H GLN 359 OK 16 93 - 17 - 2132/3.8=2, 2197/2.9=2, 2138/3.8=2, 2205/4.8=2...(7) ?HB3 LEU 73 + H GLN 59 OK 15 93 - 16 - 2197/2.9=2, 2132/4.1=2, 2206/4.6=2, 2205/4.6=2...(7) Peak 841 from n15no.peaks (0.97, 8.49, 118.12 ppm; 5.05 A): 8 out of 10 assignments used, quality = 0.89: QG2 VAL 119 + H GLN 359 OK 41 99 - 41 - 2140/3.8=10, 2131/3.8=10, 2156/5.6=6, 2145/5.6=6...(7) QG2 VAL 119 + H GLN 59 OK 40 99 - 40 - 2140/4.1=9, 2131/4.1=9, 2156/5.6=6, 2145/5.6=6...(8) QD2 LEU 68 + H GLN 359 OK 24 99 - 24 - 2140/3.8=4, 2131/3.8=4, 2156/5.6=3, 2145/5.6=3...(8) QD2 LEU 68 + H GLN 59 OK 23 99 - 23 - 2140/4.1=4, 2131/4.1=4, 2145/5.6=3, 2156/5.6=3...(7) ?HB3 LEU 73 + H GLN 359 OK 16 100 - 16 - 2140/3.8=3, 2131/3.8=3, 2156/5.6=2, 2145/5.6=2 ?HB3 LEU 73 + H GLN 59 OK 15 100 - 15 - 2140/4.1=3, 2131/4.1=3, 2156/5.6=2, 2145/5.6=2 HG LEU 65 + H GLN 359 OK 15 100 - 15 - 1599/7.9=2, 2131/3.8=2, 7.9/161=2, 2140/3.8=2...(6) HG LEU 65 + H GLN 59 OK 14 100 - 14 - 1599/7.6=2, 7.9/161=2, 2131/4.1=2, 2140/4.1=1...(6) QD2 LEU 87 - H GLN 359 lone 6 73 - 8 - 1599/7.9=1 QD2 LEU 87 - H GLN 59 lone 6 73 - 8 - 1599/7.6=2 Peak 842 from n15no.peaks (0.49, 8.49, 118.12 ppm; 5.25 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 62 + H GLN 359 OK 79 98 - 81 - 2196/2.9=15, 2.1/839=11, 2207/4.8=8, 3.1/838=8...(32) QD1 LEU 62 + H GLN 59 OK 79 98 - 81 - 2196/2.9=15, 2.1/839=11, 2207/4.6=10, 2208/4.6=9...(30) ?HB3 LEU 73 - H GLN 359 OK 21 69 - 31 - 2207/4.8=6, 2208/4.8=6, 2196/2.9=4, 852/6.8=4...(6) ?HB3 LEU 73 - H GLN 59 OK 21 69 - 30 - 2208/4.6=6, 2207/4.6=6, 2196/2.9=4, 852/6.9=3...(6) Peak 843 from n15no.peaks (3.79, 7.62, 111.94 ppm; 4.41 A): 10 out of 20 assignments used, quality = 0.89: HA LEU 62 + HE21 GLN 59 OK 29 99 - 29 - 4.0/852=9, 4.0/853=8, ~186=4, 1852/1.7=3...(8) HD3 PRO 58 + HE21 GLN 359 OK 27 65 - 41 - 1.8/846=6, 3.0/848=4, 866/1.7=4, 5.6/165=3...(18) HD3 PRO 58 + HE21 GLN 59 OK 25 65 - 39 - 1.8/846=5, 3.0/848=5, 5.6/165=4, 3.7/2128=3...(14) HA LEU 62 + HE21 GLN 359 OK 25 99 - 25 - 4.0/852=8, 4.0/853=7, ~186=3, 1852/1.7=3...(6) HA2 GLY 94 + HE21 GLN 359 OK 23 100 - 22 - 3307=3, 3.0/431=3, 1.8/3303=2, 866/1.7=2...(11) HA2 GLY 94 + HE21 GLN 59 OK 22 100 - 22 - 3307=3, 3.0/431=2, 1.8/3303=2, 866/1.7=2...(11) HA GLU 113 + HE21 GLN 59 OK 12 97 - 12 - 866/1.7=2, 3837/852=1, 5.4/846=1, 3.6/829=1 HA VAL 104 + HE21 GLN 59 OK 11 98 - 11 - 3588/3.5=3, 3571/1.7=2, ~3579=1 HA GLU 113 + HE21 GLN 359 OK 10 97 - 11 - 866/1.7=1, 3837/852=1, 5.4/846=1 HA VAL 104 + HE21 GLN 359 OK 10 98 - 10 - 3588/3.5=3, 3571/1.7=2, ~3579=1 HD3 PRO 112 - HE21 GLN 59 lone 7 87 - 8 - 3.0/848=1, 866/1.7=1 HA ARG 66 - HE21 GLN 59 lone 6 96 - 6 - HD3 PRO 112 - HE21 GLN 359 lone 6 87 - 7 - HA ARG 66 - HE21 GLN 359 lone 6 96 - 6 - HA LYS 80 - HE21 GLN 359 lone 3 100 - 3 - HA LYS 80 - HE21 GLN 59 lone 3 100 - 3 - HA LEU 45 - HE21 GLN 59 lone 2 71 - 3 - HA LEU 45 - HE21 GLN 359 lone 2 71 - 2 - HA LEU 84 - HE21 GLN 59 lone 1 71 - 2 - HA LEU 84 - HE21 GLN 359 lone 1 71 - 2 - Peak 844 from n15no.peaks (3.94, 7.62, 111.94 ppm; 4.32 A): 4 out of 22 assignments used, quality = 0.95: HA GLN 59 + HE21 GLN 59 OK 74 97 - 76 - 5.9=39, 129/3.5=14, 1316/3.5=13, 2.5/848=8...(17) HA GLN 59 + HE21 GLN 359 OK 58 97 - 60 - 129/3.5=11, 1316/3.5=10, 130/3.9=7, 4.0/829=7...(20) HA ALA 116 + HE21 GLN 59 OK 40 81 - 49 - 2.1/850=10, ~856=7, ~1656=6, ~1622=5...(15) HA ALA 116 + HE21 GLN 359 OK 31 81 - 38 - 2.1/1658=10, ~856=7, ~1656=6, 3.0/165=4...(10) HA ALA 115 - HE21 GLN 59 OK 23 98 - 24 - 5.0/1658=5, ~1687=4, 3.6/165=4, 867/1.7=2...(8) HA ALA 115 - HE21 GLN 359 OK 22 98 - 22 - 5.0/1658=5, ~1687=4, 3.6/165=4, 867/1.7=2...(8) HA LEU 89 - HE21 GLN 59 OK 16 97 - 16 - 3192/1.7=3, 3.0/165=2, ~1129=2, ~167=1 HA GLN 91 - HE21 GLN 59 OK 14 73 - 20 - 1860=3, 3.6/426=2, 867/1.7=2, ~1149=2...(7) HA GLN 91 - HE21 GLN 359 OK 14 73 - 19 - 1860=3, 3.6/426=2, 867/1.7=2, ~1149=2...(7) HA LEU 89 - HE21 GLN 359 OK 12 97 - 13 - 3192/1.7=2, 3.0/165=2, ~167=1 HA GLN 105 - HE21 GLN 59 poor 8 63 - 13 - 2203/3.5=2, 130/4.0=1, 2204/3.5=1, 867/1.7=1...(6) QA GLY 106 - HE21 GLN 59 lone 7 99 - 7 - HA GLN 105 - HE21 GLN 359 lone 6 63 - 9 - 2203/3.5=1, 130/3.9=1, 2204/3.5=1 QA GLY 106 - HE21 GLN 359 lone 6 99 - 6 - HA LEU 65 - HE21 GLN 59 lone 5 63 - 8 - 6.8/3628=2, 7.4/849=1, 5.4/846=1 HA LEU 65 - HE21 GLN 359 lone 5 63 - 8 - 6.8/3628=2, 7.4/849=1 HA GLN 82 - HE21 GLN 59 lone 4 99 - 4 - HA GLN 82 - HE21 GLN 359 lone 4 99 - 4 - QA GLY 127 - HE21 GLN 59 lone 3 78 - 3 - QA GLY 127 - HE21 GLN 359 lone 2 78 - 3 - QD PRO 38 - HE21 GLN 59 lone 2 87 - 2 - QD PRO 38 - HE21 GLN 359 lone 2 87 - 2 - Peak 845 from n15no.peaks (4.22, 7.62, 111.94 ppm; 5.01 A): 7 out of 18 assignments used, quality = 0.95: HA GLU 60 + HE21 GLN 59 OK 58 100 - 58 - 8.6=20, 6.9/829=8, ~2220=8, ~2224=7...(14) HA3 GLY 57 + HE21 GLN 59 OK 38 97 - 40 - 1.8/2127=5, 2128=5, 3.7/846=5, ~399=5...(13) HA GLU 60 + HE21 GLN 359 OK 37 100 - 37 - 868/1.7=5, 5.3/844=4, 6.9/829=4, 6.3/165=4...(14) HA3 GLY 57 + HE21 GLN 359 OK 36 97 - 38 - 3.7/846=6, 1.8/2127=5, 2128=5, ~399=5...(13) HA ALA 117 + HE21 GLN 59 OK 24 78 - 31 - 4.3/1658=9, ~855=6, 2.1/849=5, 868/1.7=5...(8) HA ALA 117 + HE21 GLN 359 OK 23 78 - 29 - 4.3/1658=8, ~855=5, 2.1/849=5, 868/1.7=5...(8) HA LEU 118 + HE21 GLN 59 OK 12 65 - 18 - 7.4/1658=4, ~855=4, 3.8/851=3, 4.6/849=3...(6) HA LEU 118 - HE21 GLN 359 poor 10 65 - 15 - 7.4/1658=4, ~855=3, 4.6/849=3, 3.8/851=3 HA GLU 67 - HE21 GLN 59 lone 10 99 - 10 - 3.6/165=1 HA GLU 67 - HE21 GLN 359 lone 9 99 - 9 - 3.6/165=1 HA GLU 53 - HE21 GLN 59 lone 7 93 - 7 - 5.0/847=2, 5.4/2185=1 HA GLU 53 - HE21 GLN 359 lone 7 93 - 7 - 5.0/847=2, 5.4/2185=1 HA2 GLY 39 - HE21 GLN 59 lone 6 99 - 6 - HA2 GLY 39 - HE21 GLN 359 lone 5 99 - 5 - HA GLU 76 - HE21 GLN 59 lone 2 68 - 3 - HA GLU 76 - HE21 GLN 359 lone 2 68 - 3 - HA LEU 86 - HE21 GLN 59 lone 1 60 - 2 - HA LEU 86 - HE21 GLN 359 lone 1 60 - 2 - Peak 846 from n15no.peaks (4.10, 7.62, 111.94 ppm; 5.07 A): 6 out of 14 assignments used, quality = 0.91: HD2 PRO 58 + HE21 GLN 359 OK 53 100 - 54 - ~2162=6, 1.8/2163=6, 3.0/848=5, 5.6/165=5...(20) HD2 PRO 58 + HE21 GLN 59 OK 47 100 - 47 - 3.0/848=6, 5.6/165=5, 1.8/2163=5, 8.5/829=5...(14) HA ALA 63 + HE21 GLN 59 OK 29 100 - 29 - 6.2/852=7, 6.2/853=7, 2.1/849=6, 6.8/3628=4...(7) HA ALA 63 + HE21 GLN 359 OK 25 100 - 25 - 6.2/852=7, 6.2/853=6, 2.1/849=5, 6.8/3628=4...(6) HA GLU 114 + HE21 GLN 59 OK 20 98 - 20 - 7.3/1658=4, 6.4/165=3, 3874/6.9=2, 5.4/844=2...(8) HA GLU 114 + HE21 GLN 359 OK 18 98 - 18 - 7.3/1658=4, 6.4/165=3, 3874/6.8=2, 5.4/844=2...(8) HA GLN 64 - HE21 GLN 59 OK 17 73 - 24 - 3.9/3628=8, 8.8/852=4, 4.9/849=3, 8.8/853=3 HA GLN 64 - HE21 GLN 359 OK 16 73 - 21 - 3.9/3628=8, 8.8/852=3, 4.9/849=3, 8.8/853=3...(6) HA TYR 52 - HE21 GLN 359 OK 11 100 - 11 - 2.5/847=4 HA TYR 52 - HE21 GLN 59 OK 10 100 - 11 - 2.5/847=4 HA LEU 68 - HE21 GLN 59 poor 8 60 - 14 - ~855=2, 3.9/2533=2, 3.0/165=1, 3.0/849=1...(7) HA LEU 68 - HE21 GLN 359 poor 7 60 - 12 - ~855=2, 3.9/2533=1, 3.0/165=1, 3.0/849=1...(6) HA GLU 85 - HE21 GLN 59 lone 3 76 - 4 - HA GLU 85 - HE21 GLN 359 lone 3 76 - 4 - Peak 847 from n15no.peaks (2.76, 7.62, 111.94 ppm; 5.19 A): 0 out of 10 assignments used, low quality = 0.00: HB3 TRP 72 - HE21 GLN 59 lone 8 100 - 8 - 7.0/853=3, 7.3/850=2, 7.3/852=2 HD3 ARG 78 - HE21 GLN 359 lone 8 99 - 8 - ~855=2, 3.5/849=2, 6.4/324=1 HD3 ARG 78 - HE21 GLN 59 lone 8 99 - 8 - ~855=2, 3.5/849=2, 6.4/324=1 HB3 TRP 72 - HE21 GLN 359 lone 7 100 - 7 - 7.0/853=2, 7.3/852=2, 7.3/850=2 QB TYR 52 - HE21 GLN 59 lone 5 83 - 6 - 2.5/846=1 QB TYR 52 - HE21 GLN 359 lone 5 83 - 6 - 2.5/846=1 QB PRO 40 - HE21 GLN 59 lone 2 63 - 3 - QB PRO 40 - HE21 GLN 359 lone 1 63 - 2 - HB2 ASP 37 - HE21 GLN 59 lone 1 63 - 2 - HB2 ASP 37 - HE21 GLN 359 lone 1 63 - 2 - Peak 848 from n15no.peaks (2.08, 7.62, 111.94 ppm; 3.91 A): 6 out of 30 assignments used, quality = 0.92: QB GLN 59 + HE21 GLN 59 OK 62 63 - 98 - 4.0=96, 2.5/829=17, 2.5/844=6, ~129=6...(19) HB3 PRO 58 + HE21 GLN 59 OK 37 99 - 38 - 8.9=8, 4.1/165=4, 2174/1.7=4, 7.2/829=4...(14) QB GLN 59 + HE21 GLN 359 OK 35 63 - 56 - 2.5/829=8, 132/3.5=7, 2.5/2218=7, 2200/3.5=6...(20) HB3 PRO 58 + HE21 GLN 359 OK 35 99 - 35 - 2174/1.7=4, 3.0/846=4, 4.1/165=4, 3.0/843=3...(17) HG3 PRO 97 + HE21 GLN 59 OK 13 87 - 15 - 6.5/849=2, 2.3/3428=2, 6.5/851=1, ~866=1...(7) HG3 PRO 97 + HE21 GLN 359 OK 13 87 - 15 - 6.5/849=2, 2.3/3428=2, 6.5/851=1, ~3427=1...(7) HG3 GLN 101 - HE21 GLN 59 poor 9 60 - 15 - ~1195=3, 1.8/4107=2, 4103=2, 4101/1.7=1...(6) QB GLN 105 - HE21 GLN 59 lone 9 95 - 9 - HB2 PRO 112 - HE21 GLN 59 lone 9 90 - 10 - 3792/852=1 HB2 GLN 101 - HE21 GLN 59 poor 8 71 - 11 - 2.9/4103=2, ~4101=2, 2.9/4107=1, 3.0/3523=1...(6) HB2 GLN 101 - HE21 GLN 359 poor 8 71 - 11 - 2.9/4103=2, ~4101=1, 2.9/4107=1, 3.0/3523=1...(6) HB2 PRO 112 - HE21 GLN 359 lone 7 90 - 8 - 3792/852=1 HG3 GLN 101 - HE21 GLN 359 poor 7 60 - 11 - 1.8/4107=2, 4103=2, 4101/1.7=1, 3.9/3523=1 QB GLN 105 - HE21 GLN 359 lone 6 95 - 6 - HG3 PRO 98 - HE21 GLN 359 lone 5 83 - 6 - ~3443=1, 3.8/3436=1 HG3 PRO 98 - HE21 GLN 59 lone 5 83 - 6 - ~3443=1, 3.8/3436=1 QB PRO 75 - HE21 GLN 59 lone 4 99 - 4 - QB PRO 75 - HE21 GLN 359 lone 3 99 - 3 - HB3 PRO 38 - HE21 GLN 59 lone 2 100 - 2 - HB3 PRO 38 - HE21 GLN 359 lone 2 100 - 2 - QG PRO 126 - HE21 GLN 59 lone 2 93 - 2 - QG PRO 126 - HE21 GLN 359 lone 2 93 - 2 - HG3 PRO 40 - HE21 GLN 59 lone 1 60 - 2 - HB2 GLU 125 - HE21 GLN 359 lone 1 76 - 2 - HB2 GLU 125 - HE21 GLN 59 lone 1 76 - 2 - HG3 PRO 40 - HE21 GLN 359 lone 1 60 - 2 - HG2 PRO 109 - HE21 GLN 59 lone 1 73 - 1 - HG2 PRO 109 - HE21 GLN 359 lone 1 73 - 1 - HB2 GLU 41 - HE21 GLN 59 lone 1 57 - 1 - HB2 GLU 41 - HE21 GLN 359 lone 0 57 - 1 - Peak 849 from n15no.peaks (1.53, 7.62, 111.94 ppm; 4.41 A): 6 out of 16 assignments used, quality = 0.81: HB2 LEU 96 + HE21 GLN 359 OK 31 98 - 32 - 1.8/851=5, 3363/1.7=3, 3364=3, 3.8/452=2...(13) HB2 LEU 96 + HE21 GLN 59 OK 31 98 - 31 - 1.8/851=5, 3363/1.7=3, 3364=3, 3.8/452=2...(13) QB ALA 63 + HE21 GLN 59 OK 23 93 - 24 - 5.8/852=6, 5.8/853=5, 2.1/846=3, 6.6/3628=3...(8) QB ALA 117 + HE21 GLN 59 OK 20 95 - 22 - 4.7/1658=6, ~868=4, 5.2/165=3, 2.1/845=3...(6) QB ALA 63 + HE21 GLN 359 OK 20 93 - 21 - 5.8/852=6, 5.8/853=4, 6.6/3628=3, 2.1/846=3...(7) QB ALA 117 + HE21 GLN 359 OK 19 95 - 20 - 4.7/1658=6, ~868=4, 5.2/165=3, 2.1/845=2...(6) HB3 ARG 78 - HE21 GLN 359 lone 9 99 - 9 - 3.5/847=4, ~855=1, 4.6/324=1 HB3 ARG 78 - HE21 GLN 59 lone 9 99 - 9 - 3.5/847=4, ~855=1, 4.6/324=1 HB3 LEU 68 - HE21 GLN 59 lone 6 83 - 8 - ~2509=2, 3.1/2533=1 HB3 LEU 68 - HE21 GLN 359 lone 5 83 - 7 - ~2509=2, 3.1/2533=1 HG3 ARG 70 - HE21 GLN 359 lone 2 99 - 2 - HG3 ARG 70 - HE21 GLN 59 lone 2 99 - 2 - QG ARG 108 - HE21 GLN 59 lone 1 99 - 1 - QG ARG 108 - HE21 GLN 359 lone 1 99 - 1 - ?HB3 LEU 73 - HE21 GLN 359 lone 0 58 - 1 - ?HB3 LEU 73 - HE21 GLN 59 lone 0 58 - 1 - Peak 850 from n15no.peaks (1.25, 7.62, 111.94 ppm; 3.70 A): 8 out of 10 assignments used, quality = 0.90: QB ALA 116 + HE21 GLN 59 OK 49 99 - 49 - 1658=9, 856/1.7=9, 1622/3.5=7, 2206/3.5=4...(19) QB ALA 116 + HE21 GLN 359 OK 45 99 - 46 - 1658=9, 856/1.7=8, 1622/3.5=7, 2206/3.5=4...(17) HB2 LEU 73 + HE21 GLN 59 OK 27 100 - 27 - 856/1.7=5, 3.1/853=3, 2206/3.5=3, 2205/3.5=3...(12) HB2 LEU 73 + HE21 GLN 359 OK 20 100 - 20 - 856/1.7=3, 1.8/852=3, 2205/3.5=2, 2206/3.5=2...(7) ?HB3 LEU 73 + HE21 GLN 359 OK 14 92 - 15 - 856/1.7=3, 2205/3.5=3, 2206/3.5=3, 2197/5.8=2 ?HB3 LEU 73 + HE21 GLN 59 OK 13 92 - 14 - 856/1.7=3, 2206/3.5=3, 2205/3.5=3, 2197/5.9=1 QG2 THR 56 + HE21 GLN 359 OK 10 63 - 17 - 2205/3.5=2, 2206/3.5=2, 856/1.7=2, 1776/6.8=2...(9) QG2 THR 56 + HE21 GLN 59 OK 10 63 - 17 - 2205/3.5=2, 2206/3.5=2, 856/1.7=2, 1776/6.8=2...(9) HG3 GLN 91 - HE21 GLN 359 lone 7 73 - 9 - 4.0/1860=2, 4.9/426=1, 856/1.7=1 HG3 GLN 91 - HE21 GLN 59 lone 7 73 - 9 - 4.0/1860=2, 4.9/426=1, 856/1.7=1 Peak 851 from n15no.peaks (0.90, 7.62, 111.94 ppm; 4.94 A): 8 out of 18 assignments used, quality = 0.85: HB3 LEU 96 + HE21 GLN 359 OK 32 87 - 36 - 1.8/849=8, 3362/1.7=3, 3.8/452=3, ~3363=3...(13) HB3 LEU 96 + HE21 GLN 59 OK 31 87 - 36 - 1.8/849=8, 3362/1.7=3, ~3363=3, 3.8/452=3...(13) QD2 LEU 118 + HE21 GLN 59 OK 25 95 - 27 - 3914/1.7=4, 7.5/1658=4, ~855=4, ~3919=3...(11) QD2 LEU 118 + HE21 GLN 359 OK 22 95 - 23 - 3914/1.7=3, 7.5/1658=3, ~855=3, ~3919=2...(7) QG2 ILE 100 + HE21 GLN 59 OK 19 100 - 18 - 1673/1.7=3, 1675=2, 4.3/165=2, ~3487=2 QG2 ILE 100 + HE21 GLN 359 OK 18 100 - 18 - 1673/1.7=3, 1675=2, 4.3/165=2, ~3487=2 QD1 ILE 100 + HE21 GLN 59 OK 11 78 - 14 - 3487/1.7=2, ~1673=2, 5.3/165=1, 3.0/1675=1 QD1 ILE 100 + HE21 GLN 359 OK 11 78 - 14 - 3487/1.7=2, ~1673=2, 5.3/165=1, 3.0/1675=1 QG1 VAL 88 - HE21 GLN 59 lone 9 100 - 9 - 2760/1.7=2, 4.3/165=2 QG1 VAL 88 - HE21 GLN 359 lone 8 100 - 8 - 2760/1.7=2, 4.3/165=1 QG1 VAL 77 - HE21 GLN 59 lone 7 100 - 7 - 7.9/847=2 QG1 VAL 77 - HE21 GLN 359 lone 7 100 - 7 - 7.9/847=2 QG2 VAL 77 - HE21 GLN 359 lone 6 90 - 7 - 7.9/847=2 QG2 VAL 77 - HE21 GLN 59 lone 6 90 - 7 - 7.9/847=2 QD2 LEU 86 - HE21 GLN 59 lone 3 96 - 3 - QD2 LEU 86 - HE21 GLN 359 lone 3 96 - 3 - ?HB3 LEU 73 - HE21 GLN 59 lone 2 100 - 2 - ?HB3 LEU 73 - HE21 GLN 359 lone 2 100 - 2 - Peak 852 from n15no.peaks (0.50, 7.62, 111.94 ppm; 4.94 A): 4 out of 4 assignments used, quality = 0.88: QD1 LEU 62 + HE21 GLN 59 OK 60 90 - 66 - 857/1.7=15, 2.1/853=13, 2207/3.5=12, 2208/3.5=11...(16) QD1 LEU 62 + HE21 GLN 359 OK 57 90 - 63 - 857/1.7=14, 2.1/853=11, 2207/3.5=10, 2208/3.5=10...(17) ?HB3 LEU 73 + HE21 GLN 359 OK 19 70 - 27 - 2207/3.5=7, 2208/3.5=7, 857/1.7=5, 2196/5.8=3 ?HB3 LEU 73 + HE21 GLN 59 OK 18 70 - 26 - 2208/3.5=7, 2207/3.5=7, 857/1.7=5, 2196/5.9=3 Peak 853 from n15no.peaks (0.28, 7.62, 111.94 ppm; 5.15 A): 4 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + HE21 GLN 59 OK 67 99 - 68 - 2.1/852=16, ~857=13, ~2207=8, ~2208=8...(18) QD2 LEU 62 + HE21 GLN 359 OK 58 99 - 58 - 2.1/852=15, ~857=12, 2308/1.7=7, ~2301=6...(15) QD1 LEU 73 + HE21 GLN 59 OK 33 100 - 33 - 3.1/850=6, 3.1/852=4, ~856=4, ~857=3...(10) QD1 LEU 73 + HE21 GLN 359 OK 23 100 - 22 - 3.1/850=4, 3.1/852=4, ~856=3, ~857=3...(6) HB3 ARG 44 - HE21 GLN 59 lone 4 90 - 4 - HB3 ARG 44 - HE21 GLN 359 lone 4 90 - 4 - ?HB3 LEU 73 - HE21 GLN 359 lone 0 39 - 1 - ?HB3 LEU 73 - HE21 GLN 59 lone 0 39 - 1 - Peak 854 from n15no.peaks (2.10, 6.91, 111.94 ppm; 4.41 A): 2 out of 32 assignments used, quality = 0.98: QB GLN 59 + HE22 GLN 59 OK 93 93 - 100 - 4.0=100 QB GLN 59 + HE22 GLN 359 OK 65 93 - 70 - 132/3.5=12, 2200/3.5=11, 2.5/828=9, 2.5/2217=8...(23) HB3 PRO 58 - HE22 GLN 359 OK 36 81 - 45 - 4.1/164=6, 2174=5, 1.8/2169=5, 848/1.7=5...(18) HB3 PRO 58 - HE22 GLN 59 OK 35 81 - 44 - 8.9=12, 4.1/164=6, 848/1.7=5, 1.8/2169=5...(12) HB2 LEU 118 - HE22 GLN 59 OK 19 71 - 27 - 1.8/855=5, 5.5/855=3, 3.1/3914=2, 7.6/856=2...(8) HG3 PRO 97 - HE22 GLN 59 OK 18 100 - 18 - 2.3/866=2, 1.8/3431=2, 2.3/3422=2, 848/1.7=2...(6) HG3 PRO 97 - HE22 GLN 359 OK 18 100 - 18 - 2.3/866=2, 1.8/3431=2, 2.3/3422=2, 848/1.7=2...(7) QB GLU 114 - HE22 GLN 59 OK 17 87 - 20 - 5.0/1687=3, 7.0/856=3, 6.7/965=2, ~846=2...(7) QB GLU 114 - HE22 GLN 359 OK 17 87 - 20 - 5.0/1687=3, 7.0/856=3, 6.7/965=2, ~846=1...(7) HB2 LEU 118 - HE22 GLN 359 OK 17 71 - 23 - 1.8/855=4, 5.5/855=3, 3.1/3914=2, 7.6/856=2...(8) HB2 PRO 112 - HE22 GLN 59 OK 15 100 - 15 - 3792/857=2, 2.3/867=1, 848/1.7=1 QB GLN 105 - HE22 GLN 59 OK 14 100 - 14 - 2.5/867=1, ~2220=1, 848/1.7=1, 4.6/3579=1 HB2 GLU 60 - HE22 GLN 59 OK 14 57 - 24 - 3.0/868=6, ~845=4, 6.9/164=3, 6.4/867=3...(8) HB2 GLU 60 - HE22 GLN 359 OK 13 57 - 23 - 3.0/868=5, 6.9/164=3, ~845=2, 6.4/867=2...(10) HB2 PRO 112 - HE22 GLN 359 OK 13 100 - 13 - 3792/857=1, 2.3/867=1 QB GLN 105 - HE22 GLN 359 OK 10 100 - 10 - 4.6/3579=1, 2.5/867=1 HG3 PRO 98 - HE22 GLN 59 lone 10 99 - 10 - 2.3/3443=2 HG3 PRO 98 - HE22 GLN 359 lone 10 99 - 10 - 2.3/3443=2 QB GLU 67 - HE22 GLN 59 lone 7 68 - 10 - 5.9/855=1, 6.2/2509=1, 2.5/868=1, 4.0/167=1 QB GLU 67 - HE22 GLN 359 lone 6 68 - 9 - 6.2/2509=1, 5.9/855=1, 4.0/167=1 QB PRO 75 - HE22 GLN 59 lone 4 99 - 4 - QB PRO 75 - HE22 GLN 359 lone 4 99 - 4 - HG3 PRO 40 - HE22 GLN 59 lone 3 92 - 3 - HG3 PRO 40 - HE22 GLN 359 lone 3 92 - 3 - HG2 PRO 109 - HE22 GLN 359 lone 3 97 - 3 - HG2 PRO 109 - HE22 GLN 59 lone 3 97 - 3 - HB3 PRO 38 - HE22 GLN 59 lone 2 90 - 2 - HB3 PRO 38 - HE22 GLN 359 lone 2 90 - 2 - QB GLU 85 - HE22 GLN 359 lone 2 65 - 2 - QB GLU 85 - HE22 GLN 59 lone 2 65 - 2 - QG PRO 126 - HE22 GLN 59 lone 1 63 - 2 - QG PRO 126 - HE22 GLN 359 lone 1 63 - 2 - Peak 855 from n15no.peaks (1.49, 6.91, 111.94 ppm; 4.63 A): 4 out of 14 assignments used, quality = 0.50: QB ALA 117 + HE22 GLN 59 OK 18 63 - 30 - 4.7/856=7, 2.1/868=6, 5.2/965=4, 6.0/1687=3...(9) QB ALA 117 + HE22 GLN 359 OK 18 63 - 28 - 4.7/856=6, 2.1/868=6, 5.2/965=3, 6.0/1687=3...(9) HB3 LEU 118 + HE22 GLN 59 OK 15 63 - 23 - 3.1/3914=3, 7.6/856=3, 6.6/868=2, ~851=2...(8) HB3 LEU 118 + HE22 GLN 359 OK 12 63 - 20 - 7.6/856=3, 3.1/3914=3, 6.6/868=2, 3.1/3919=2...(7) HB3 LEU 68 - HE22 GLN 59 lone 8 81 - 9 - 3.1/2509=3, ~2533=1, 4.0/167=1, ~2499=1 HG3 ARG 78 - HE22 GLN 359 lone 7 92 - 8 - ~847=3, 5.3/325=2, ~849=1 HG3 ARG 78 - HE22 GLN 59 lone 7 92 - 8 - ~847=3, 5.3/325=2, ~849=1 HB3 LEU 68 - HE22 GLN 359 lone 7 81 - 8 - 3.1/2509=2, ~2533=1, 4.0/167=1 HB3 LYS 80 - HE22 GLN 359 lone 3 100 - 3 - 6.9/325=1 HB3 LYS 80 - HE22 GLN 59 lone 3 100 - 3 - 6.9/325=1 HB2 ARG 44 - HE22 GLN 59 lone 2 99 - 2 - HB2 ARG 44 - HE22 GLN 359 lone 2 99 - 2 - ?HB3 LEU 73 - HE22 GLN 359 lone 0 64 - 1 - ?HB3 LEU 73 - HE22 GLN 59 lone 0 64 - 1 - Peak 856 from n15no.peaks (1.25, 6.91, 111.94 ppm; 3.81 A): 8 out of 10 assignments used, quality = 0.93: QB ALA 116 + HE22 GLN 59 OK 54 99 - 55 - 1656=10, 850/1.7=9, 1622/3.5=8, 2206/3.5=4...(20) QB ALA 116 + HE22 GLN 359 OK 51 99 - 52 - 1656=9, 850/1.7=9, 1622/3.5=7, 2206/3.5=4...(18) HB2 LEU 73 + HE22 GLN 59 OK 28 100 - 28 - 850/1.7=5, 2206/3.5=3, 2205/3.5=3, 1.8/857=3...(11) HB2 LEU 73 + HE22 GLN 359 OK 21 100 - 21 - 850/1.7=4, 1.8/857=3, 2205/3.5=2, 2206/3.5=2...(7) ?HB3 LEU 73 + HE22 GLN 359 OK 15 92 - 16 - 850/1.7=3, 2205/3.5=3, 2206/3.5=3, 2197/5.8=2 ?HB3 LEU 73 + HE22 GLN 59 OK 14 92 - 15 - 850/1.7=3, 2206/3.5=3, 2205/3.5=3, 2197/5.9=2 QG2 THR 56 + HE22 GLN 359 OK 11 63 - 18 - 4.2/399=3, 850/1.7=2, 2205/3.5=2, 1776/6.8=2...(7) QG2 THR 56 + HE22 GLN 59 OK 11 63 - 17 - 4.2/399=3, 2205/3.5=2, 850/1.7=2, 2206/3.5=2...(7) HG3 GLN 91 - HE22 GLN 359 lone 7 73 - 10 - 850/1.7=1, 4.9/1149=1, 4.0/867=1, 4.9/424=1 HG3 GLN 91 - HE22 GLN 59 lone 7 73 - 10 - 850/1.7=1, 4.9/1149=1, 4.0/867=1 Peak 857 from n15no.peaks (0.48, 6.91, 111.94 ppm; 4.78 A): 4 out of 4 assignments used, quality = 0.91: QD1 LEU 62 + HE22 GLN 59 OK 66 100 - 66 - 852/1.7=13, ~853=9, 2207/3.5=9, 2301=8...(18) QD1 LEU 62 + HE22 GLN 359 OK 63 100 - 63 - 852/1.7=12, 2301=8, ~853=8, 2207/3.5=8...(17) ?HB3 LEU 73 + HE22 GLN 359 OK 18 69 - 26 - 2207/3.5=6, 2208/3.5=6, 852/1.7=6, 2196/5.8=3 ?HB3 LEU 73 + HE22 GLN 59 OK 17 69 - 25 - 2208/3.5=6, 2207/3.5=6, 852/1.7=5, 2196/5.9=3 Peak 858 from n15no.peaks (3.97, 8.58, 122.04 ppm; 3.88 A): 2 out of 26 assignments used, quality = 0.98: HA GLN 59 + H GLU 60 OK 97 97 - 100 - 3.6=100 HA GLN 59 + H GLU 360 OK 53 97 - 56 - 2210=9, 2.5/2212=9, 129/4.9=6, 1316/4.9=6...(23) HA GLN 105 - H GLU 360 OK 20 99 - 20 - 3602=4, 2.5/3603=2, 3.3/3605=2, 4.3/3581=1...(7) HA GLN 105 - H GLU 60 OK 20 99 - 20 - 3602=4, 2.5/3603=2, 3.3/3605=2, 3.6/493=1...(7) QA GLY 106 - H GLU 360 OK 13 92 - 14 - 2.5/509=2, 2.5/493=2, 4.5/3602=2, 4.4/3603=1 QA GLY 106 - H GLU 60 OK 13 92 - 14 - 2.5/509=2, 2.5/493=2, 4.5/3602=2, 4.4/3603=1 HA GLN 91 - H GLU 360 OK 11 100 - 11 - 1861/4.4=1 HA GLN 91 - H GLU 60 OK 11 100 - 11 - 1861/4.6=1 HA PRO 112 - H GLU 360 lone 9 95 - 10 - 1604/5.0=1, 3803/4.4=1 HA PRO 112 - H GLU 60 lone 9 95 - 10 - 1604/5.6=1 HA GLN 71 - H GLU 360 lone 7 96 - 7 - HA GLN 71 - H GLU 60 lone 7 96 - 7 - HA PHE 92 - H GLU 360 lone 5 68 - 8 - 3.6/171=1, 6.7/3295=1 QA GLY 121 - H GLU 360 lone 5 97 - 5 - 5.4/863=2 HA PHE 92 - H GLU 60 lone 5 68 - 8 - 3.6/171=1, 6.7/3295=1 QA GLY 121 - H GLU 60 lone 5 97 - 5 - 5.4/863=1 HA ARG 46 - H GLU 360 lone 4 93 - 4 - HA ARG 46 - H GLU 60 lone 4 93 - 4 - HA GLN 82 - H GLU 360 lone 4 93 - 4 - HA GLN 82 - H GLU 60 lone 4 93 - 4 - QA GLY 127 - H GLU 60 lone 2 100 - 2 - QA GLY 127 - H GLU 360 lone 2 100 - 2 - HB3 SER 111 - H GLU 360 lone 2 65 - 3 - HB3 SER 111 - H GLU 60 lone 2 65 - 2 - HB3 SER 79 - H GLU 360 lone 1 57 - 1 - HB3 SER 79 - H GLU 60 lone 1 57 - 1 - Peak 859 from n15no.peaks (3.82, 8.58, 122.04 ppm; 4.98 A): 5 out of 28 assignments used, quality = 0.90: HD3 PRO 58 + H GLU 60 OK 56 99 - 56 - 8.4=21, 4.8/398=7, 6.9/2212=7, 834/4.6=5...(19) HD3 PRO 58 + H GLU 360 OK 53 99 - 54 - 4.8/398=8, 2152/6.9=5, 7.5/1776=5, 834/4.6=5...(25) HA GLU 54 + H GLU 360 OK 25 99 - 26 - 4.8/864=7, 7.7/1776=5, 101/7.3=1, 2185/398=1...(8) HA GLU 54 + H GLU 60 OK 25 99 - 25 - 4.8/864=7, 7.7/1776=4, 101/7.2=1, 2185/398=1...(7) HA VAL 104 + H GLU 360 OK 18 68 - 26 - 2.3/3581=3, 3575=3, 5.4/3602=2, 3.0/3577=2...(10) HA VAL 104 - H GLU 60 OK 17 68 - 25 - 2.3/3581=3, 3575=3, 5.4/3602=2, 3.0/3577=2...(10) HD2 PRO 97 - H GLU 360 OK 17 100 - 17 - 5.3/3359=2, 4.8/863=2, 834/4.6=1, 3428/6.8=1...(7) HD2 PRO 97 - H GLU 60 OK 16 100 - 16 - 5.3/3359=2, 4.8/863=2, 834/4.6=1, 3428/6.8=1 HD3 PRO 98 - H GLU 360 OK 13 96 - 13 - HD3 PRO 98 - H GLU 60 OK 12 96 - 13 - HD3 PRO 112 - H GLU 360 OK 11 89 - 12 - 3756/5.0=1, 834/4.6=1, 3.6/858=1 HD3 PRO 112 - H GLU 60 OK 11 89 - 12 - 834/4.6=1, 3756/5.6=1, 3.6/858=1 HD2 PRO 40 - H GLU 360 poor 10 78 - 12 - 3.7/1533=2, 1.8/1559=2, 3.7/1514=1 HD2 PRO 40 - H GLU 60 poor 9 78 - 12 - 3.7/1533=2, 1.8/1559=2, 3.7/1514=1 HA GLU 113 - H GLU 360 poor 8 71 - 12 - 1603/5.0=1, 834/4.6=1, 7.4/864=1 HD2 PRO 126 - H GLU 360 lone 8 100 - 8 - 4083/6.9=1, 3.0/4085=1 HA GLU 113 - H GLU 60 poor 8 71 - 11 - 834/4.6=1, 1603/5.6=1, 7.4/864=1 HA ARG 66 - H GLU 360 poor 8 76 - 10 - 5.4/830=1, 5.5/861=1, 1603/5.0=1 HD2 PRO 126 - H GLU 60 lone 8 100 - 8 - 4083/6.9=1, 3.0/4085=1 HA ARG 48 - H GLU 360 lone 8 97 - 8 - 2001/4.6=4 HA ARG 48 - H GLU 60 lone 8 97 - 8 - 2001/4.6=4 HA ARG 66 - H GLU 60 poor 8 76 - 10 - 5.4/830=1, 5.5/861=1 HA3 GLY 110 - H GLU 360 lone 7 100 - 7 - 5.1/4085=1 HA3 GLY 110 - H GLU 60 lone 6 100 - 6 - 5.1/4085=1 HA GLU 81 - H GLU 360 lone 5 97 - 5 - 3.6/340=1 HA GLU 81 - H GLU 60 lone 5 97 - 5 - 3.6/340=1 QA GLY 128 - H GLU 360 lone 2 92 - 2 - QA GLY 128 - H GLU 60 lone 2 92 - 2 - Peak 860 from n15no.peaks (2.38, 8.58, 122.04 ppm; 3.52 A): 6 out of 20 assignments used, quality = 0.93: HG2 GLU 60 + H GLU 60 OK 52 73 - 71 - 4.8=38, 3.0/2251=11, 1.8/2239=9, 138/4.0=8...(17) HG3 GLU 60 + H GLU 60 OK 44 63 - 70 - 4.8=38, 1.8/2245=11, 3.0/2251=11, 3.0/861=7...(16) HG2 GLU 60 + H GLU 360 OK 34 73 - 47 - 3.0/2251=7, 2245=6, 1.8/2239=6, 5.2/172=5...(19) HB2 PRO 58 + H GLU 60 OK 31 97 - 32 - 6.7=14, 5.6/2212=5, 3.0/859=2, 7.2/2220=2...(9) HG3 GLU 60 + H GLU 360 OK 27 63 - 44 - 1.8/2245=7, 3.0/2251=7, 5.2/172=5, 3.0/861=4...(17) HB2 PRO 58 + H GLU 360 OK 25 97 - 27 - 4.9/2210=3, 5.6/2212=3, 3.0/859=2, 119/6.9=2...(11) QG GLN 105 - H GLU 360 OK 12 87 - 14 - 2.1/3603=2, 3605=2, 3.3/3602=2, 4.3/493=1 QG GLN 105 - H GLU 60 OK 12 87 - 14 - 2.1/3603=2, 3605=2, 3.3/3602=2, 4.3/493=1 HG2 GLU 67 - H GLU 360 OK 10 99 - 10 - 2.5/861=1, 1363/3.0=1 HG2 GLU 67 - H GLU 60 OK 10 99 - 10 - 2.5/861=1, 1363/3.0=1 HG2 GLN 101 - H GLU 360 lone 7 99 - 7 - HG2 GLN 101 - H GLU 60 lone 7 99 - 7 - HG2 GLU 114 - H GLU 360 lone 6 99 - 6 - HG2 GLU 114 - H GLU 60 lone 6 99 - 6 - HB2 PRO 98 - H GLU 360 lone 5 89 - 6 - HB2 PRO 98 - H GLU 60 lone 5 89 - 6 - HG2 GLU 76 - H GLU 360 lone 4 100 - 4 - HG2 GLU 76 - H GLU 60 lone 4 100 - 4 - HG2 GLU 85 - H GLU 360 lone 2 99 - 2 - HG2 GLU 85 - H GLU 60 lone 2 99 - 2 - Peak 861 from n15no.peaks (2.12, 8.58, 122.04 ppm; 2.94 A): 6 out of 32 assignments used, quality = 0.95: HB2 GLU 60 + H GLU 60 OK 64 98 - 66 - 4.0=40, 1.8/2251=11, 3.0/2245=6, 136/3.0=6...(15) QB GLN 59 + H GLU 60 OK 54 99 - 55 - 4.0=38, 2.5/2220=5, 2.5/2224=4, 837/4.6=3...(11) HB2 GLU 60 + H GLU 360 OK 38 98 - 40 - 1.8/2251=6, 2250=5, 4.2/172=5, 3.0/2245=4...(15) QB GLN 59 + H GLU 360 OK 35 99 - 36 - 2212=7, 2.5/2210=4, 130/3.6=4, 132/4.9=3...(15) QB GLU 67 + H GLU 360 OK 11 100 - 11 - 2250=1 QB GLU 67 + H GLU 60 OK 11 100 - 11 - 2250=1 QB GLN 105 - H GLU 360 poor 8 78 - 10 - 3603=2, 2.5/3602=2, 2.1/3605=1 QB GLN 105 - H GLU 60 poor 8 78 - 10 - 3603=2, 2.5/3602=2, 2.1/3605=1 QB GLU 114 - H GLU 360 lone 7 100 - 7 - QB GLU 114 - H GLU 60 lone 6 100 - 6 - HB3 GLN 64 - H GLU 360 lone 5 73 - 6 - 4.0/171=1, 5.9/863=1 HB3 GLN 64 - H GLU 60 lone 4 73 - 6 - 5.9/863=1, 4.0/171=1 HG3 PRO 40 - H GLU 360 lone 3 99 - 3 - HG3 PRO 40 - H GLU 60 lone 3 99 - 3 - HB2 PRO 112 - H GLU 360 lone 3 85 - 4 - HG3 PRO 98 - H GLU 60 lone 3 92 - 3 - HG3 PRO 98 - H GLU 360 lone 3 92 - 3 - HB2 PRO 112 - H GLU 60 lone 3 85 - 3 - HG3 PRO 97 - H GLU 60 lone 3 89 - 3 - HG3 PRO 97 - H GLU 360 lone 2 89 - 3 - QB GLN 71 - H GLU 360 lone 2 73 - 3 - HB2 LEU 118 - H GLU 60 lone 2 100 - 2 - QB GLN 71 - H GLU 60 lone 2 73 - 3 - HB2 LEU 118 - H GLU 360 lone 2 100 - 2 - QB GLU 85 - H GLU 360 lone 2 99 - 2 - HG2 PRO 109 - H GLU 360 lone 2 97 - 2 - HG2 PRO 109 - H GLU 60 lone 2 97 - 2 - QB GLU 85 - H GLU 60 lone 2 99 - 2 - QG GLU 90 - H GLU 360 lone 1 76 - 2 - QG GLU 90 - H GLU 60 lone 1 76 - 1 - QB PRO 75 - H GLU 360 lone 1 63 - 1 - QB PRO 75 - H GLU 60 lone 1 63 - 1 - Peak 862 from n15no.peaks (1.99, 8.58, 122.04 ppm; 3.12 A): 2 out of 32 assignments used, quality = 0.81: HB3 GLU 60 + H GLU 60 OK 68 97 - 71 - 4.0=48, 1.8/861=8, 3.0/2245=7, 4.2/172=6...(17) HB3 GLU 60 + H GLU 360 OK 41 97 - 42 - 2251=9, 4.2/172=5, 1.8/861=5, 3.0/2245=4...(17) HG LEU 93 - H GLU 360 lone 7 100 - 7 - 2.1/3295=2, 2.1/3301=1 HG LEU 93 - H GLU 60 lone 6 100 - 6 - 2.1/3295=2, 2.1/3301=1 QB ARG 70 - H GLU 360 lone 5 92 - 5 - HB2 ARG 103 - H GLU 360 lone 5 100 - 5 - HB2 ARG 103 - H GLU 60 lone 5 100 - 5 - QB GLU 54 - H GLU 360 lone 5 73 - 7 - 5.1/864=2, 7.2/1776=1 QB ARG 70 - H GLU 60 lone 5 92 - 5 - QB GLU 54 - H GLU 60 lone 5 73 - 7 - 5.1/864=2, 7.2/1776=1 HB VAL 104 - H GLU 360 lone 4 63 - 7 - 1.9/3581=2, 3.0/3575=1 HB VAL 104 - H GLU 60 lone 4 63 - 7 - 1.9/3581=2, 3.0/3575=1 QB GLU 76 - H GLU 360 lone 4 100 - 4 - QB GLU 76 - H GLU 60 lone 4 100 - 3 - HB3 PRO 98 - H GLU 360 lone 3 100 - 3 - HB2 GLU 53 - H GLU 360 lone 3 83 - 4 - 7.3/864=1 HB3 PRO 98 - H GLU 60 lone 3 100 - 3 - HB2 GLU 53 - H GLU 60 lone 3 83 - 4 - HB2 PRO 109 - H GLU 360 lone 2 100 - 2 - HB2 PRO 109 - H GLU 60 lone 2 100 - 2 - QB ARG 123 - H GLU 360 lone 2 83 - 3 - 3.4/172=1 QB ARG 123 - H GLU 60 lone 2 83 - 3 - 3.4/172=1 QB GLN 82 - H GLU 360 lone 2 100 - 2 - QB GLN 82 - H GLU 60 lone 2 100 - 2 - HB3 PRO 126 - H GLU 360 lone 2 96 - 2 - QG PRO 75 - H GLU 360 lone 2 99 - 2 - HB3 PRO 126 - H GLU 60 lone 2 96 - 2 - QG PRO 75 - H GLU 60 lone 2 99 - 2 - HB2 GLU 81 - H GLU 360 lone 1 83 - 2 - HB2 GLU 81 - H GLU 60 lone 1 83 - 2 - HB2 GLU 113 - H GLU 360 lone 1 76 - 2 - HB2 GLU 113 - H GLU 60 lone 1 76 - 2 - Peak 863 from n15no.peaks (1.56, 8.58, 122.04 ppm; 4.44 A): 6 out of 16 assignments used, quality = 0.73: QB ALA 63 + H GLU 60 OK 30 99 - 30 - 5.8/175=6, 2225/3.0=5, 6.6/1671=5, ~389=4...(9) QB ALA 63 + H GLU 360 OK 29 99 - 30 - 5.8/175=6, 2225/3.0=5, ~389=4, 6.6/1671=4...(10) HB3 LEU 122 + H GLU 360 OK 17 95 - 19 - 2234/4.1=4, 2232/4.8=4, 2225/3.0=3, 4.6/172=2...(6) HB3 LEU 122 + H GLU 60 OK 17 95 - 18 - 2234/4.0=4, 2232/4.8=4, 2225/3.0=3, 4.6/172=2...(6) HB2 LEU 96 + H GLU 360 OK 11 96 - 11 - 3.2/3359=2, 849/6.8=1, 3365/4.6=1, 2225/3.0=1 HB2 LEU 96 + H GLU 60 OK 11 96 - 11 - 3.2/3359=2, 849/6.8=1, 3365/4.6=1, 2225/3.0=1 HG12 ILE 100 - H GLU 360 lone 8 81 - 9 - 2234/4.1=2, 2232/4.8=1, 2225/3.0=1 HG12 ILE 100 - H GLU 60 lone 7 81 - 9 - 2234/4.0=2, 2232/4.8=1, 2225/3.0=1 HG3 ARG 70 - H GLU 360 lone 5 63 - 8 - 2.5/862=1 HG3 ARG 70 - H GLU 60 lone 5 63 - 8 - 2.5/862=1 HB3 ARG 78 - H GLU 360 lone 4 63 - 6 - 2783/4.8=1 HB3 ARG 78 - H GLU 60 lone 4 63 - 6 - QG ARG 108 - H GLU 60 lone 3 63 - 5 - QG ARG 108 - H GLU 360 lone 3 63 - 5 - ?HB3 LEU 73 - H GLU 360 lone 1 55 - 1 - ?HB3 LEU 73 - H GLU 60 lone 1 55 - 1 - Peak 864 from n15no.peaks (1.43, 8.58, 122.04 ppm; 4.66 A): 6 out of 10 assignments used, quality = 0.76: QB ALA 55 + H GLU 360 OK 36 100 - 37 - 2112/5.0=9, 893/4.4=8, 5.5/1776=7, 5.8/398=5...(11) QB ALA 55 + H GLU 60 OK 35 100 - 35 - 2112/5.6=7, 893/4.6=7, 5.5/1776=7, 5.8/398=5...(11) QB ALA 102 + H GLU 360 OK 15 95 - 16 - 2.1/1594=3, 893/4.4=2, 6.3/3581=1, 2.9/171=1...(6) QB ALA 102 + H GLU 60 OK 15 95 - 16 - 2.1/1594=3, 893/4.6=2, 2.9/171=1, 6.3/3581=1 QB ALA 115 + H GLU 360 OK 12 63 - 19 - 1601/5.0=4, 893/4.4=3, 1691/4.6=2, 3.7/959=2...(7) QB ALA 115 + H GLU 60 OK 11 63 - 18 - 1601/5.6=3, 893/4.6=3, 3.7/959=2, 1691/4.6=2...(7) QB ALA 42 - H GLU 360 lone 6 97 - 6 - 893/4.4=1 QB ALA 42 - H GLU 60 lone 5 97 - 5 - ?HB3 LEU 73 - H GLU 360 lone 1 72 - 2 - ?HB3 LEU 73 - H GLU 60 lone 1 72 - 2 - Peak 865 from n15no.peaks (1.28, 8.58, 122.04 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.93: QG2 THR 56 + H GLU 360 OK 64 100 - 64 - 1776=18, 2233/4.1=8, 2231/4.8=7, 4.2/398=7...(20) QG2 THR 56 + H GLU 60 OK 63 100 - 63 - 1776=18, 2233/4.0=8, 2231/4.8=7, 4.2/398=7...(20) ?HB3 LEU 73 + H GLU 360 OK 30 90 - 33 - 2197/3.6=4, 2233/4.1=4, 2231/4.8=4, 2229/4.8=3...(9) ?HB3 LEU 73 + H GLU 60 OK 28 90 - 31 - 2197/3.6=4, 2233/4.0=4, 2231/4.8=3, 2229/4.8=3...(9) HG3 GLN 91 - H GLU 360 OK 11 100 - 11 - 2197/3.6=1, 4.0/858=1, 1600/5.0=1 HG3 GLN 91 - H GLU 60 OK 11 100 - 11 - 2197/3.6=1, 4.0/858=1 HB2 LEU 73 - H GLU 60 OK 10 71 - 15 - 2197/3.6=3, 2206/5.1=3, 2205/5.1=3 HB2 LEU 73 - H GLU 360 poor 10 71 - 13 - 2197/3.6=3, 2206/4.9=2, 2205/4.9=2 Peak 866 from n15no.peaks (3.80, 6.91, 111.94 ppm; 4.67 A): 7 out of 24 assignments used, quality = 0.92: HD3 PRO 58 + HE22 GLN 359 OK 45 95 - 48 - 2162=6, ~846=5, 2163/1.7=5, 5.6/164=5...(19) HD3 PRO 58 + HE22 GLN 59 OK 38 95 - 40 - ~846=5, 5.6/164=5, 2162=5, 2163/1.7=4...(13) HA LEU 62 + HE22 GLN 59 OK 27 81 - 34 - 4.0/857=10, 3.0/186=5, 4.0/2308=5, 843/1.7=5...(8) HA LEU 62 + HE22 GLN 359 OK 25 81 - 31 - 4.0/857=10, 3.0/186=5, 4.0/2308=4, 843/1.7=4...(7) HD2 PRO 97 + HE22 GLN 59 OK 24 90 - 26 - 3427=2, 3428/1.7=2, 1.8/3422=2, 2.3/3431=2...(12) HD2 PRO 97 + HE22 GLN 359 OK 24 90 - 26 - 3427=2, 3428/1.7=2, 2.3/3431=2, 1.8/3422=2...(12) HA2 GLY 94 + HE22 GLN 359 OK 21 93 - 23 - 843/1.7=4, 3.0/432=2, ~431=2, ~3303=2...(9) HA2 GLY 94 - HE22 GLN 59 OK 21 93 - 22 - 843/1.7=3, 3.0/432=2, ~3303=2, ~431=2...(9) HA GLU 113 - HE22 GLN 59 OK 18 100 - 18 - 843/1.7=2, 3837/857=2, 7.4/1687=2, 3.6/828=1 HA GLU 113 - HE22 GLN 359 OK 16 100 - 16 - 843/1.7=2, 3837/857=2, 7.4/1687=2, 3.6/828=1 HA VAL 104 - HE22 GLN 59 OK 15 100 - 15 - 3588/3.5=3, 2.3/3579=2, 3571=2, 843/1.7=2 HA VAL 104 - HE22 GLN 359 OK 15 100 - 15 - 3588/3.5=3, 2.3/3579=2, 3571=2, 843/1.7=2 HD3 PRO 112 - HE22 GLN 59 OK 12 100 - 12 - 3757/3.5=1, 3.0/854=1, 3.6/867=1, 843/1.7=1 HD3 PRO 112 - HE22 GLN 359 OK 11 100 - 11 - 3757/3.5=1 HA ARG 66 - HE22 GLN 59 lone 10 100 - 9 - HA ARG 66 - HE22 GLN 359 lone 9 100 - 9 - HA LYS 80 - HE22 GLN 359 lone 4 96 - 5 - 6.4/325=1 HA LYS 80 - HE22 GLN 59 lone 4 96 - 5 - 6.4/325=1 HA GLU 54 - HE22 GLN 359 lone 4 60 - 7 - 2185/1.7=1 HA GLU 54 - HE22 GLN 59 lone 4 60 - 7 - 2185/1.7=1 HD2 PRO 126 - HE22 GLN 59 lone 3 83 - 3 - HD2 PRO 126 - HE22 GLN 359 lone 3 83 - 3 - HA3 GLY 110 - HE22 GLN 359 lone 3 89 - 3 - HA3 GLY 110 - HE22 GLN 59 lone 3 89 - 3 - Peak 867 from n15no.peaks (3.96, 6.91, 111.94 ppm; 4.59 A): 2 out of 24 assignments used, quality = 0.94: HA GLN 59 + HE22 GLN 59 OK 81 100 - 81 - 5.9=47, 129/3.5=16, 1316/3.5=15, 2.9/164=8...(20) HA GLN 59 + HE22 GLN 359 OK 66 100 - 66 - 129/3.5=12, 1316/3.5=12, 2.9/164=8, 130/3.9=7...(21) HA GLN 91 - HE22 GLN 59 OK 24 97 - 24 - 1860/1.7=4, 3.0/1149=3, 3.6/424=2, 2204/3.5=1...(10) HA ALA 115 - HE22 GLN 59 OK 24 76 - 31 - 2.1/1687=6, 5.0/856=6, 3.6/965=5, 6.6/855=3...(10) HA GLN 91 - HE22 GLN 359 OK 23 97 - 24 - 1860/1.7=4, 3.0/1149=3, 3.6/424=2, 2204/3.5=1...(10) HA ALA 115 - HE22 GLN 359 OK 23 76 - 30 - 2.1/1687=6, 5.0/856=6, 3.6/965=5, 6.6/855=2...(9) HA GLN 105 - HE22 GLN 59 OK 16 93 - 17 - 2203/3.5=2, 2204/3.5=2, 459/4.0=2, ~2220=1...(8) HA LEU 89 - HE22 GLN 59 OK 15 73 - 20 - 3192=2, 3.0/167=2, ~1129=2, 844/1.7=2...(10) HA PRO 112 - HE22 GLN 59 OK 14 83 - 17 - 3745/857=1, 2204/3.5=1, 2.3/854=1 HA PRO 112 - HE22 GLN 359 OK 13 83 - 15 - 3745/857=1, 2204/3.5=1, 2.3/854=1 HA GLN 105 - HE22 GLN 359 OK 12 93 - 13 - 2203/3.5=2, 2204/3.5=2, 459/3.9=2, 4.3/3579=1 HA LEU 89 - HE22 GLN 359 OK 12 73 - 16 - 3192=2, 3.0/167=2, 4.0/3200=1, 844/1.7=1...(7) QA GLY 106 - HE22 GLN 59 lone 9 99 - 9 - 2203/3.5=1 QA GLY 106 - HE22 GLN 359 lone 8 99 - 8 - 2203/3.5=1, 5.6/3579=1 QA GLY 121 - HE22 GLN 59 lone 7 89 - 8 - QA GLY 121 - HE22 GLN 359 lone 6 89 - 7 - HA GLN 82 - HE22 GLN 59 lone 6 99 - 6 - HA GLN 82 - HE22 GLN 359 lone 5 99 - 5 - HA GLN 71 - HE22 GLN 59 lone 5 85 - 6 - 8.4/856=1 HA GLN 71 - HE22 GLN 359 lone 4 85 - 5 - QA GLY 127 - HE22 GLN 59 lone 4 99 - 4 - HA ARG 46 - HE22 GLN 359 lone 3 81 - 4 - HA ARG 46 - HE22 GLN 59 lone 3 81 - 4 - QA GLY 127 - HE22 GLN 359 lone 3 99 - 3 - Peak 868 from n15no.peaks (4.24, 6.91, 111.94 ppm; 4.84 A): 6 out of 12 assignments used, quality = 0.88: HA GLU 60 + HE22 GLN 59 OK 45 90 - 50 - 8.6=18, ~2220=7, ~2224=7, 845/1.7=5...(15) HA ALA 117 + HE22 GLN 59 OK 34 100 - 34 - 4.3/856=8, 2.1/855=7, ~849=4, 6.3/965=3...(11) HA GLU 60 + HE22 GLN 359 OK 32 90 - 36 - 6.3/164=4, 5.3/867=4, 6.9/828=4, 6.9/2217=4...(15) HA ALA 117 + HE22 GLN 359 OK 32 100 - 32 - 4.3/856=8, 2.1/855=7, ~849=3, 6.3/965=3...(11) HA THR 56 + HE22 GLN 59 OK 17 93 - 18 - 3.6/399=6, 3.2/856=2, 2122/1.7=2, 7.2/2162=2...(9) HA THR 56 + HE22 GLN 359 OK 15 93 - 17 - 3.6/399=6, 2122/1.7=2, 7.2/2162=2, 3.2/856=2...(7) HA GLU 67 - HE22 GLN 59 poor 7 65 - 11 - 6.4/2509=1, 3.6/167=1, 6.4/855=1 HA GLU 67 - HE22 GLN 359 lone 6 65 - 10 - 6.4/2509=1, 3.6/167=1, 6.4/855=1 HA GLU 53 - HE22 GLN 359 lone 3 99 - 3 - HA GLU 53 - HE22 GLN 59 lone 3 99 - 3 - HA2 GLY 39 - HE22 GLN 59 lone 2 63 - 4 - HA2 GLY 39 - HE22 GLN 359 lone 2 63 - 3 - Peak 869 from n15no.peaks (7.04, 7.79, 121.29 ppm; 5.09 A): 4 out of 6 assignments used, quality = 0.95: QD PHE 50 + H ALA 361 OK 56 96 - 59 - ~1667=13, ~2258=11, 277/2.9=10, ~3663=10...(15) QD PHE 50 + H ALA 61 OK 56 96 - 59 - ~1667=13, ~2258=11, 277/2.9=10, ~3663=10...(15) QE PHE 92 + H ALA 361 OK 47 95 - 50 - 1666/2.9=10, 187/4.6=7, 2309/6.9=6, 2302/6.9=4...(20) QE PHE 92 + H ALA 61 OK 47 95 - 49 - 1666/2.9=10, 187/4.6=7, 2309/7.2=5, 2302/7.2=4...(18) HD2 HIS 51 - H ALA 361 OK 16 100 - 16 - 8.1/870=4, 1666/2.9=3, 67/3.6=3, 187/4.6=1...(6) HD2 HIS 51 - H ALA 61 OK 16 100 - 16 - 8.1/870=4, 1666/2.9=3, 67/3.6=3, 187/4.6=1...(6) Peak 870 from n15no.peaks (6.84, 7.79, 121.29 ppm; 4.86 A): 4 out of 4 assignments used, quality = 0.70: QD TYR 52 + H ALA 361 OK 36 60 - 60 - 1665/2.9=22, 2.2/871=19, ~1664=15, ~233=8...(9) QD TYR 52 + H ALA 61 OK 36 60 - 59 - 1665/2.9=22, 2.2/871=19, ~1664=15, ~233=8...(9) HE22 GLN 64 + H ALA 361 OK 15 71 - 21 - 2237/5.4=5, 925/4.2=3, 388/4.6=2, 6.8/173=2...(9) HE22 GLN 64 + H ALA 61 OK 15 71 - 21 - 2237/5.2=6, 925/4.2=3, 388/4.6=2, 6.8/173=2...(9) Peak 871 from n15no.peaks (6.54, 7.79, 121.29 ppm; 4.72 A): 2 out of 2 assignments used, quality = 0.77: QE TYR 52 + H ALA 361 OK 52 100 - 52 - 1664/2.9=19, ~1665=14, 2.2/870=13, ~244=9...(11) QE TYR 52 + H ALA 61 OK 52 100 - 52 - 1664/2.9=19, ~1665=14, 2.2/870=13, ~244=9...(11) Peak 872 from n15no.peaks (4.62, 7.79, 121.29 ppm; 4.38 A): 4 out of 4 assignments used, quality = 0.83: HA PRO 58 + H ALA 61 OK 46 95 - 49 - 1605/2.9=15, 3.6/162=11, 875/4.6=8, 6.9/172=5...(15) HA PRO 58 + H ALA 361 OK 45 95 - 48 - 1605/2.9=14, 3.6/162=9, 875/4.6=8, 2.3/890=5...(13) HA ARG 78 + H ALA 361 OK 25 98 - 26 - 1605/2.9=4, 3.0/2828=4, 3.0/295=3, 875/4.6=2...(9) HA ARG 78 + H ALA 61 OK 24 98 - 24 - 1605/2.9=4, 3.0/2828=4, 3.0/295=3, 875/4.6=2...(9) Peak 873 from n15no.peaks (4.31, 7.79, 121.29 ppm; 3.37 A): 1 out of 16 assignments used, quality = 0.99: HA ALA 61 + H ALA 61 OK 99 99 - 100 - 3.0=100 HA ALA 61 - H ALA 361 OK 43 99 - 44 - 2.1/892=9, 3.6/177=7, 3662=6, 141/2.9=5...(15) HB THR 56 - H ALA 361 OK 23 85 - 27 - 2.1/894=5, ~1768=3, 2104/5.4=3, 2105/5.4=2...(11) HB THR 56 - H ALA 61 OK 22 85 - 27 - 2.1/894=5, ~1768=3, 2104/5.2=3, 2105/5.2=3...(11) HA LEU 122 - H ALA 361 lone 5 100 - 5 - 3985=1 HA LEU 122 - H ALA 61 lone 5 100 - 5 - 3985=1 HA ARG 123 - H ALA 361 lone 4 89 - 5 - HA ARG 123 - H ALA 61 lone 4 89 - 5 - HA ARG 108 - H ALA 361 lone 4 99 - 4 - HA ARG 108 - H ALA 61 lone 4 99 - 4 - HB2 SER 111 - H ALA 361 lone 4 100 - 4 - 3740/2.9=1 HB2 SER 111 - H ALA 61 lone 4 100 - 4 - 3740/2.9=1 HA GLN 107 - H ALA 361 lone 3 87 - 4 - HA GLN 107 - H ALA 61 lone 3 87 - 4 - HA2 GLY 110 - H ALA 361 lone 1 60 - 2 - HA2 GLY 110 - H ALA 61 lone 1 60 - 2 - Peak 874 from n15no.peaks (4.28, 8.12, 116.72 ppm; 3.97 A): 4 out of 12 assignments used, quality = 0.52: HB THR 56 + H LEU 362 OK 21 99 - 21 - 2.1/1774=4, 2119/4.5=2, 2104/8.4=2, 8.9/875=2...(7) HB THR 56 + H LEU 62 OK 20 99 - 21 - 2.1/1774=4, 2119/4.6=2, 8.9/875=2, 2104/8.5=2...(7) HA ALA 55 + H LEU 362 OK 13 100 - 13 - 2116/3.6=3, 5.8/1774=2, 3.6/176=2, 2125/4.5=1 HA ALA 55 + H LEU 62 OK 13 100 - 13 - 2116/3.6=3, 5.8/1774=2, 3.6/176=2, 2114/3.8=1 HA THR 56 - H LEU 362 poor 9 60 - 14 - 3.2/1774=4, 8.2/875=2, 3.0/176=2, 2108/8.4=1 HA THR 56 - H LEU 62 poor 8 60 - 14 - 3.2/1774=4, 8.2/875=2, 3.0/176=2, 2108/8.5=1 HB2 SER 111 - H LEU 362 lone 4 65 - 7 - 6.0/877=1, 3740/3.6=1, 4.6/878=1 HB2 SER 111 - H LEU 62 lone 4 65 - 6 - 6.0/877=1, 3740/3.6=1, 4.6/878=1 HA2 GLY 110 - H LEU 362 lone 3 100 - 3 - HA2 GLY 110 - H LEU 62 lone 3 100 - 3 - HA LEU 122 - H LEU 362 lone 2 63 - 4 - HA LEU 122 - H LEU 62 lone 2 63 - 4 - Peak 875 from n15no.peaks (4.62, 8.12, 116.72 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.81: HA PRO 58 + H LEU 62 OK 49 95 - 52 - 1605/3.6=15, 872/4.6=9, 3.6/161=7, 6.9/175=5...(19) HA PRO 58 + H LEU 362 OK 49 95 - 53 - 1605/3.6=14, 872/4.6=9, 3.6/161=7, 5.2/2214=5...(19) HA ARG 78 + H LEU 362 OK 14 98 - 14 - 872/4.6=5, 1605/3.6=4 HA ARG 78 + H LEU 62 OK 14 98 - 14 - 872/4.6=5, 1605/3.6=4 Peak 876 from n15no.peaks (4.10, 8.12, 116.72 ppm; 4.23 A): 4 out of 16 assignments used, quality = 0.95: HA ALA 63 + H LEU 62 OK 64 100 - 64 - 6.4=28, 2.9/176=13, 6.2/889=7, 2.1/1697=7...(16) HA ALA 63 + H LEU 362 OK 59 100 - 59 - 2.9/176=12, 2320=8, 2318/4.5=6, 6.2/889=6...(23) HA GLN 64 + H LEU 362 OK 43 89 - 49 - 3.9/879=5, 2345=4, 6.4/176=4, 3.6/201=4...(24) HA GLN 64 + H LEU 62 OK 40 89 - 45 - 6.4/176=5, 3.9/879=4, 2345=4, 3.6/201=4...(21) HD2 PRO 58 - H LEU 362 OK 26 96 - 27 - 3.6/875=9, 5.6/161=4, 6.9/2214=2, 8.4/175=2...(8) HD2 PRO 58 - H LEU 62 OK 25 96 - 26 - 3.6/875=9, 5.6/161=3, 6.9/2214=2, 8.4/175=2...(8) HA GLU 114 - H LEU 362 OK 11 90 - 13 - 7.3/1661=2, 5.0/884=2, 7.1/880=1, 5.4/878=1 HA GLU 114 - H LEU 62 OK 11 90 - 12 - 7.3/1661=2, 5.0/884=2, 7.1/880=1, 5.4/878=1 HA TYR 52 - H LEU 362 lone 7 100 - 7 - 390/4.5=1 HA TYR 52 - H LEU 62 lone 7 100 - 7 - 390/4.6=1 HA ARG 74 - H LEU 362 lone 3 60 - 6 - 6.6/888=1 HA ARG 74 - H LEU 62 lone 3 60 - 6 - 6.6/888=1 HA GLU 85 - H LEU 362 lone 3 57 - 6 - HA GLU 85 - H LEU 62 lone 3 57 - 5 - HA ALA 102 - H LEU 362 lone 2 60 - 3 - HA ALA 102 - H LEU 62 lone 2 60 - 3 - Peak 877 from n15no.peaks (3.97, 8.12, 116.72 ppm; 3.62 A): 6 out of 26 assignments used, quality = 0.92: HA GLN 59 + H LEU 362 OK 49 97 - 51 - 3.6/175=7, 2215=6, 2196/4.7=5, 2.5/2214=4...(20) HA GLN 59 + H LEU 62 OK 48 97 - 50 - 3.6/175=7, 2215=6, 2196/4.4=6, 2.5/2214=4...(18) HA PRO 112 + H LEU 362 OK 28 95 - 30 - 3745/4.7=5, 3746/4.7=4, 3742/5.3=4, 2.3/882=3...(10) HA PRO 112 + H LEU 62 OK 28 95 - 30 - 3745/4.4=5, 3746/4.4=4, 3742/5.0=4, 2.3/882=3...(9) HA GLN 91 + H LEU 362 OK 24 100 - 24 - 1863=2, 6.2/186=2, 3220/2.9=2, 3.6/419=2...(10) HA GLN 91 + H LEU 62 OK 23 100 - 23 - 1863=2, 6.2/186=2, 3220/3.0=2, 3.6/419=2...(11) HA PHE 92 - H LEU 362 OK 19 68 - 28 - 5.6/187=4, 3.7/186=4, 3.0/419=2, 3228/4.7=2...(9) HA PHE 92 - H LEU 62 OK 19 68 - 28 - 5.6/187=4, 3.7/186=4, 3228/4.4=2, 3.0/419=2...(10) HA ARG 46 - H LEU 362 OK 17 93 - 19 - 3.0/126=2, 5.8/884=1, 2215=1, 5.8/883=1 HA ARG 46 - H LEU 62 OK 17 93 - 19 - 3.0/126=2, 2215=1, 5.8/884=1, 2196/4.4=1 HA GLN 105 - H LEU 362 lone 6 99 - 6 - 3.0/175=2 HA GLN 105 - H LEU 62 lone 6 99 - 6 - 3.0/175=2 HA GLN 71 - H LEU 362 lone 5 96 - 6 - HA GLN 71 - H LEU 62 lone 5 96 - 6 - HB3 SER 111 - H LEU 362 lone 4 65 - 7 - 1.8/874=1 HB3 SER 111 - H LEU 62 lone 4 65 - 7 - 1.8/874=1 QA GLY 106 - H LEU 362 lone 4 92 - 4 - QA GLY 106 - H LEU 62 lone 4 92 - 4 - HA GLN 82 - H LEU 362 lone 3 93 - 3 - HA GLN 82 - H LEU 62 lone 3 93 - 3 - QA GLY 121 - H LEU 362 lone 3 97 - 3 - QA GLY 121 - H LEU 62 lone 3 97 - 3 - QA GLY 127 - H LEU 362 lone 2 100 - 2 - QA GLY 127 - H LEU 62 lone 2 100 - 2 - HB3 SER 79 - H LEU 362 lone 1 57 - 2 - 6.1/875=1 HB3 SER 79 - H LEU 62 lone 1 57 - 2 - Peak 878 from n15no.peaks (3.79, 8.12, 116.72 ppm; 3.45 A): 2 out of 22 assignments used, quality = 0.97: HA LEU 62 + H LEU 62 OK 93 93 - 100 - 3.0=100 HA LEU 62 + H LEU 362 OK 55 93 - 59 - 4.0/889=7, 3.0/885=7, 3.6/176=7, 3.0/883=6...(23) HA GLU 113 - H LEU 362 OK 22 100 - 22 - 3837/4.7=5, 3836/4.7=3, 3.6/880=2, 3837/889=1...(8) HA GLU 113 - H LEU 62 OK 21 100 - 21 - 3837/4.4=5, 3836/4.4=3, 3.6/880=2, 1603/3.6=1...(6) HA2 GLY 94 - H LEU 362 OK 21 99 - 21 - 3.0/177=3, 3309=1, 1.8/3305=1, 5.3/1867=1 HA2 GLY 94 - H LEU 62 OK 20 99 - 20 - 3.0/177=3, 3309=1, 1.8/3305=1, 5.3/1867=1 HA ARG 66 - H LEU 362 OK 18 100 - 19 - 3.0/208=2, 6.3/887=2, 5.8/201=1 HA ARG 66 - H LEU 62 OK 18 100 - 18 - 3.0/208=2, 6.3/887=2, 5.8/201=1 HD3 PRO 112 - H LEU 362 OK 17 97 - 18 - 3.0/882=2, 3754/4.0=2, 3.6/877=2, 3.0/881=1...(6) HD3 PRO 112 - H LEU 62 OK 17 97 - 18 - 3754/3.8=2, 3.0/882=2, 3.6/877=2, 778/4.4=1...(6) HD3 PRO 58 - H LEU 362 OK 16 83 - 19 - 3.6/875=6, 5.6/161=2, 1.8/876=2, 6.9/2214=1...(6) HD3 PRO 58 - H LEU 62 OK 16 83 - 19 - 3.6/875=6, 5.6/161=2, 1.8/876=2, 6.9/2214=1...(6) HD2 PRO 97 - H LEU 362 lone 6 76 - 8 - 3.8/3369=1, 4.8/186=1, 5.3/3357=1 HD2 PRO 97 - H LEU 62 lone 6 76 - 8 - 3.8/3369=1, 4.8/186=1, 5.3/3357=1 HA LYS 80 - H LEU 362 lone 6 100 - 6 - HA VAL 104 - H LEU 362 lone 5 100 - 5 - 3.6/175=1 HA LYS 80 - H LEU 62 lone 5 100 - 5 - HA VAL 104 - H LEU 62 lone 5 100 - 5 - 3.6/175=1 HA3 GLY 110 - H LEU 362 lone 3 73 - 4 - HA3 GLY 110 - H LEU 62 lone 3 73 - 4 - HD2 PRO 126 - H LEU 362 lone 1 65 - 1 - HD2 PRO 126 - H LEU 62 lone 0 65 - 1 - Peak 879 from n15no.peaks (2.72, 8.12, 116.72 ppm; 5.35 A): 4 out of 10 assignments used, quality = 0.94: HG2 GLN 64 + H LEU 362 OK 63 100 - 63 - 895/4.5=8, 2326/5.7=7, 1.8/2351=6, 2339=6...(22) HG2 GLN 64 + H LEU 62 OK 58 100 - 58 - 895/4.6=8, 2326/5.8=7, 1.8/2351=6, 2339=5...(20) HA ARG 44 + H LEU 362 OK 41 97 - 42 - 1844=5, 3.0/888=4, 3.0/1840=3, 895/4.5=3...(18) HA ARG 44 + H LEU 62 OK 40 97 - 41 - 1844=5, 3.0/888=4, 3.0/1840=4, 1151/4.4=3...(18) HG2 GLN 71 - H LEU 362 OK 15 89 - 16 - 2614/5.7=5, 895/4.5=3, 1.8/880=2, 907/7.6=1 HG2 GLN 71 - H LEU 62 OK 14 89 - 15 - 2614/5.8=5, 895/4.6=3, 1.8/880=2 QB PRO 40 - H LEU 362 lone 6 95 - 6 - QB PRO 40 - H LEU 62 lone 6 95 - 6 - HB3 ASP 120 - H LEU 362 lone 4 100 - 4 - HB3 ASP 120 - H LEU 62 lone 4 100 - 4 - Peak 880 from n15no.peaks (2.46, 8.12, 116.72 ppm; 4.45 A): 6 out of 14 assignments used, quality = 0.95: HG3 GLN 59 + H LEU 62 OK 51 99 - 51 - 2207/4.4=8, 5.1/175=7, 2.5/2214=7, 4.0/2215=5...(18) HG3 GLN 59 + H LEU 362 OK 50 99 - 51 - 5.1/175=7, 2.5/2214=7, 2207/4.7=7, 4.6/161=5...(18) HG2 GLU 113 + H LEU 362 OK 38 99 - 39 - 3832/4.7=8, 3833/4.7=5, 3841/5.7=4, 3840/5.3=4...(12) HG2 GLU 113 + H LEU 62 OK 36 99 - 37 - 3832/4.4=8, 3833/4.4=5, 3840/5.0=4, 3841/5.8=4...(11) HG3 GLN 64 + H LEU 362 OK 31 71 - 45 - 1.8/879=7, 2351=4, 3.0/2343=4, 3.9/876=4...(16) HG3 GLN 64 + H LEU 62 OK 30 71 - 43 - 1.8/879=6, 2351=4, 3.0/2343=4, 3.9/876=4...(15) QB GLU 90 - H LEU 362 OK 19 93 - 21 - 3.3/176=3, 5.5/1863=2, 8.4/186=2, ~411=1...(9) QB GLU 90 - H LEU 62 OK 19 93 - 20 - 3.3/176=3, 5.5/1863=2, 8.4/186=2, ~411=1...(7) HG3 GLN 71 - H LEU 362 OK 12 99 - 12 - 2616/5.7=3, 896/4.5=3, 1.8/879=2 HG3 GLN 71 - H LEU 62 OK 11 99 - 11 - 2616/5.8=3, 896/4.6=2, 1.8/879=2 QG GLN 107 - H LEU 362 lone 4 85 - 5 - QG GLN 107 - H LEU 62 lone 4 85 - 5 - QG GLN 82 - H LEU 362 lone 4 96 - 4 - QG GLN 82 - H LEU 62 lone 4 96 - 4 - Peak 881 from n15no.peaks (2.12, 8.12, 116.72 ppm; 4.02 A): 5 out of 32 assignments used, quality = 0.96: HB2 GLU 60 + H LEU 62 OK 52 98 - 53 - 7.8=14, 4.2/177=10, 4.0/175=8, 3.0/2244=6...(15) QB GLN 59 + H LEU 362 OK 50 99 - 51 - 4.0/175=8, 2214=6, 5.2/875=6, 2.5/2215=6...(17) QB GLN 59 + H LEU 62 OK 49 99 - 50 - 4.0/175=8, 2214=6, 5.2/875=6, 2.5/2215=6...(15) HB2 GLU 60 + H LEU 362 OK 47 98 - 48 - 4.2/177=9, 4.0/175=8, 3.0/2244=5, 3.0/2247=4...(18) HB3 GLN 64 + H LEU 362 OK 32 73 - 44 - 3.0/879=5, 1.8/2343=4, 3.0/2351=4, 3.0/876=4...(18) HB3 GLN 64 - H LEU 62 OK 30 73 - 41 - 3.0/879=4, 1.8/2343=4, 3.0/2351=4, 3.0/876=4...(18) HB2 PRO 112 - H LEU 362 OK 25 85 - 29 - 3792/4.7=6, 3752/4.7=5, 1.8/882=4, 2.3/877=3...(7) HB2 PRO 112 - H LEU 62 OK 24 85 - 28 - 3792/4.4=7, 3752/4.4=5, 1.8/882=4, 2.3/877=3...(6) QB GLU 67 - H LEU 362 OK 19 100 - 19 - 6.1/208=2, 897/4.5=1, 2.5/2247=1, 1607/3.6=1 QB GLU 67 - H LEU 62 OK 19 100 - 19 - 6.1/208=1, 2.5/2247=1, 897/4.6=1, 1607/3.6=1 QB GLU 114 - H LEU 362 OK 16 100 - 16 - 7.0/1661=2, 5.0/884=2, 2275/4.7=1, 6.8/880=1...(7) QB GLU 114 - H LEU 62 OK 15 100 - 15 - 7.0/1661=2, 5.0/884=1, 2275/4.4=1, 2266/4.4=1...(7) HB2 LEU 118 - H LEU 362 OK 11 100 - 11 - 3.1/3923=3, 7.6/1661=2, 3.1/886=1 HB2 LEU 118 - H LEU 62 OK 11 100 - 11 - 3.1/3923=3, 7.6/1661=2, 3.1/886=1 QG GLU 90 - H LEU 362 poor 9 76 - 11 - 2.1/880=2, 4.4/176=2, 6.2/1863=2, 8.3/186=1 QG GLU 90 - H LEU 62 poor 8 76 - 11 - 2.1/880=2, 4.4/176=2, 6.2/1863=1, 8.3/186=1 HG3 PRO 97 - H LEU 362 lone 7 89 - 8 - 5.7/3369=1, 6.5/3357=1, 6.7/186=1 HG3 PRO 97 - H LEU 62 lone 7 89 - 8 - 5.7/3369=1, 6.5/3357=1 QB GLU 85 - H LEU 362 lone 7 99 - 7 - QB GLU 85 - H LEU 62 lone 7 99 - 7 - QB GLN 71 - H LEU 362 lone 6 73 - 9 - 2.5/879=1, 2.5/880=1 QB GLN 71 - H LEU 62 lone 6 73 - 8 - 2.5/879=1 HG2 PRO 109 - H LEU 362 lone 5 97 - 5 - HG2 PRO 109 - H LEU 62 lone 5 97 - 5 - QB GLN 105 - H LEU 362 lone 5 78 - 6 - 3.2/175=2 QB GLN 105 - H LEU 62 lone 5 78 - 6 - 3.2/175=2 QB PRO 75 - H LEU 362 lone 3 63 - 4 - QB PRO 75 - H LEU 62 lone 3 63 - 4 - HG3 PRO 40 - H LEU 362 lone 3 99 - 3 - HG3 PRO 40 - H LEU 62 lone 3 99 - 2 - HG3 PRO 98 - H LEU 362 lone 2 92 - 3 - HG3 PRO 98 - H LEU 62 lone 2 92 - 3 - Peak 882 from n15no.peaks (1.90, 8.12, 116.72 ppm; 3.10 A): 4 out of 20 assignments used, quality = 0.93: QB ALA 61 + H LEU 62 OK 79 100 - 79 - 3.6=66, 2.9/177=9, 1596/4.4=4, 1600/3.8=3...(13) QB ALA 61 + H LEU 362 OK 52 100 - 52 - 1670=9, 2.9/177=8, 2.1/2255=4, 1596/4.7=4...(21) HB3 PRO 112 + H LEU 362 OK 18 97 - 19 - 3791/4.7=4, 3751/4.7=3, 2.3/877=2, 2282/5.3=1...(7) HB3 PRO 112 + H LEU 62 OK 18 97 - 18 - 3791/4.4=4, 3751/4.4=3, 2.3/877=2, 2282/5.0=1 HB3 GLU 113 - H LEU 362 lone 8 81 - 10 - 3.0/880=2, 3.0/878=1, 2274/4.7=1, 2265/4.7=1 HB3 GLU 113 - H LEU 62 lone 8 81 - 9 - 3.0/880=2, 2274/4.4=1, 3.0/878=1, 2265/4.4=1 HG LEU 96 - H LEU 362 lone 6 76 - 8 - 2.1/3357=1, 3.0/886=1 HG LEU 96 - H LEU 62 lone 6 76 - 8 - 2.1/3357=1, 3.0/886=1 QB ARG 46 - H LEU 362 lone 6 65 - 9 - 3.3/126=2, 2.5/877=1 QB ARG 46 - H LEU 62 lone 6 65 - 9 - 3.3/126=2, 2.5/877=1 HB3 PRO 109 - H LEU 362 lone 4 97 - 4 - HB3 PRO 109 - H LEU 62 lone 4 97 - 4 - HB2 LYS 80 - H LEU 362 lone 3 73 - 4 - HB2 LYS 80 - H LEU 62 lone 3 73 - 4 - HB2 ARG 74 - H LEU 362 lone 2 73 - 2 - HB2 ARG 74 - H LEU 62 lone 2 73 - 2 - HB3 ARG 103 - H LEU 362 lone 2 85 - 2 - HB3 ARG 103 - H LEU 62 lone 1 85 - 2 - HB2 ARG 124 - H LEU 362 lone 1 100 - 1 - HB2 ARG 124 - H LEU 62 lone 1 100 - 1 - Peak 883 from n15no.peaks (1.76, 8.12, 116.72 ppm; 3.17 A): 4 out of 30 assignments used, quality = 0.94: HB2 LEU 62 + H LEU 62 OK 75 99 - 75 - 3.8=56, 1.8/885=11, 3.1/889=9, 3.1/888=6...(14) HB2 LEU 62 + H LEU 362 OK 55 99 - 56 - 1.8/885=9, 3.1/889=8, 3.0/884=6, 3.1/888=6...(21) HB2 LEU 45 + H LEU 362 OK 28 100 - 28 - 1.8/884=4, 1871=2, 3.0/1949=2, 3.1/1950=2...(10) HB2 LEU 45 + H LEU 62 OK 27 100 - 28 - 1.8/884=4, 1871=2, 3.0/1949=2, 151/4.4=2...(11) QB LEU 84 - H LEU 362 OK 11 100 - 11 - 2939/4.7=2, 319/2.9=1 QB LEU 84 - H LEU 62 OK 10 100 - 10 - 2939/4.4=2, 319/3.0=1 HB2 LEU 86 - H LEU 362 lone 6 100 - 6 - HB2 LEU 86 - H LEU 62 lone 6 100 - 6 - QE MET 83 - H LEU 362 lone 6 93 - 6 - 1635/4.7=1, 1639/2.9=1 QE MET 83 - H LEU 62 lone 6 93 - 6 - 1635/4.4=1, 1639/3.0=1 HG LEU 89 - H LEU 362 lone 6 63 - 9 - 3.0/885=1, 2.1/3197=1 HG LEU 89 - H LEU 62 lone 5 63 - 9 - 3.0/885=1, 2.1/3197=1 QD LYS 80 - H LEU 362 lone 4 87 - 5 - QD LYS 80 - H LEU 62 lone 4 87 - 5 - HG3 PRO 109 - H LEU 362 lone 4 97 - 4 - HG3 PRO 109 - H LEU 62 lone 4 97 - 4 - HG2 ARG 78 - H LEU 362 lone 3 98 - 3 - 4.2/875=1 HG2 ARG 78 - H LEU 62 lone 3 98 - 3 - 4.2/875=1 HB2 ARG 108 - H LEU 362 lone 2 100 - 2 - HB2 ARG 108 - H LEU 62 lone 2 100 - 2 - HG2 ARG 70 - H LEU 362 lone 2 92 - 2 - HG2 ARG 70 - H LEU 62 lone 2 92 - 2 - QB ARG 48 - H LEU 362 lone 2 76 - 2 - QB ARG 48 - H LEU 62 lone 2 76 - 2 - HG3 ARG 123 - H LEU 362 lone 2 99 - 2 - HG3 ARG 123 - H LEU 62 lone 1 99 - 1 - HG3 ARG 103 - H LEU 362 lone 1 90 - 1 - HG3 ARG 103 - H LEU 62 lone 1 90 - 1 - ?HB3 LEU 73 - H LEU 362 lone 0 28 - 0 - ?HB3 LEU 73 - H LEU 62 lone 0 28 - 0 - Peak 884 from n15no.peaks (1.39, 8.12, 116.72 ppm; 3.15 A): 4 out of 10 assignments used, quality = 0.91: HG LEU 62 + H LEU 62 OK 59 100 - 59 - 5.0=25, 2.1/889=11, 2.1/888=8, 3.0/885=8...(12) HG LEU 62 + H LEU 362 OK 58 100 - 58 - 2.1/889=10, 2.1/888=7, 3.0/885=6, 2283/4.0=6...(22) HB3 LEU 45 + H LEU 362 OK 26 100 - 27 - 1.8/883=3, 1870=3, 3.0/1949=2, 3.1/1950=2...(11) HB3 LEU 45 + H LEU 62 OK 26 100 - 26 - 1.8/883=3, 1870=3, 3.0/1949=2, 45/3.8=2...(11) QB ALA 115 - H LEU 362 OK 17 95 - 18 - 1678/4.7=3, 4.6/1661=2, 1682/4.0=2, 1601/3.6=2...(6) QB ALA 115 - H LEU 62 OK 17 95 - 18 - 1678/4.4=3, 4.6/1661=2, 2272/4.4=2, 1682/3.8=2...(6) HB3 LEU 93 - H LEU 362 OK 15 76 - 19 - 1.8/3281=2, 3.1/3294=2, 2.9/1867=2, 3.1/886=2...(8) HB3 LEU 93 - H LEU 62 OK 14 76 - 19 - 1.8/3281=2, 3.1/886=2, 2.9/1867=2, 3.1/3294=2...(8) ?HB3 LEU 73 - H LEU 362 lone 1 78 - 1 - ?HB3 LEU 73 - H LEU 62 lone 1 78 - 1 - Peak 885 from n15no.peaks (1.33, 8.12, 116.72 ppm; 3.28 A): 6 out of 10 assignments used, quality = 0.93: HB3 LEU 62 + H LEU 62 OK 72 90 - 79 - 3.8=62, 1.8/883=10, 3.1/889=9, 3.1/888=7...(15) HB3 LEU 62 + H LEU 362 OK 55 90 - 61 - 3.1/889=8, 1.8/883=7, 3.0/884=7, 3.1/888=6...(27) HB3 LEU 65 + H LEU 362 OK 20 85 - 24 - 3.1/887=3, 4.0/201=2, 2367/4.7=2, 3.1/2407=1...(11) HB3 LEU 65 + H LEU 62 OK 20 85 - 23 - 3.1/887=3, 4.0/201=2, 2367/4.4=2, 3.1/2407=1...(11) HB3 LEU 89 + H LEU 362 OK 10 100 - 11 - 4.6/176=1, 2287/2.9=1 HB3 LEU 89 + H LEU 62 OK 10 100 - 10 - ?HB3 LEU 73 - H LEU 362 lone 7 85 - 8 - 1600/3.6=1 ?HB3 LEU 73 - H LEU 62 lone 6 85 - 7 - 1600/3.6=1 HB3 LEU 86 - H LEU 362 lone 6 99 - 6 - HB3 LEU 86 - H LEU 62 lone 6 99 - 6 - Peak 886 from n15no.peaks (0.91, 8.12, 116.72 ppm; 4.76 A): 8 out of 18 assignments used, quality = 0.92: QD1 LEU 93 + H LEU 362 OK 42 85 - 49 - 2.1/3294=4, 3300=4, 8.6/187=4, 6.9/186=3...(21) QD1 LEU 93 + H LEU 62 OK 40 85 - 48 - 2.1/3294=4, 3300=4, 8.6/187=3, 6.9/186=3...(20) HB3 LEU 96 + H LEU 362 OK 27 100 - 27 - 3.2/3357=4, 3.0/3369=3, 3.8/186=3, 909/3.6=2...(10) HB3 LEU 96 + H LEU 62 OK 26 100 - 26 - 3.2/3357=4, 3.0/3369=3, 3.8/186=3, 909/3.6=2...(10) QG1 VAL 88 + H LEU 362 OK 21 98 - 21 - 2262/4.7=4, 2270/4.7=3, 2288/5.3=2, 5.7/885=1 QG1 VAL 88 + H LEU 62 OK 20 98 - 21 - 2262/4.4=4, 2270/4.4=3, 2288/5.0=2, 5.7/885=1 QD2 LEU 118 + H LEU 362 OK 20 100 - 20 - 2.1/3923=5, 7.5/1661=3, 2270/4.7=2, 2262/4.7=2...(6) QD2 LEU 118 + H LEU 62 OK 20 100 - 20 - 2.1/3923=6, 7.5/1661=3, 2270/4.4=2, 2262/4.4=2...(6) QD1 LEU 118 - H LEU 362 OK 18 90 - 20 - 3923=6, 7.5/1661=3, 3941/2.9=2, 3923/7.6=1...(6) QD1 LEU 118 - H LEU 62 OK 18 90 - 20 - 3923=6, 7.5/1661=3, 3941/3.0=2, 2262/4.4=1...(7) QG2 ILE 100 - H LEU 362 OK 11 90 - 12 - 2270/4.7=2, 2262/4.7=2, 2288/5.3=1 QG2 ILE 100 - H LEU 62 OK 10 90 - 12 - 2270/4.4=2, 2262/4.4=2, 2288/5.0=1 QG1 VAL 77 - H LEU 362 poor 10 95 - 10 - 5.7/875=2, 2763/4.6=2, 4.0/177=1 QG1 VAL 77 - H LEU 62 lone 9 95 - 10 - 5.7/875=2, 2763/4.6=2, 4.0/177=1 QD2 LEU 86 - H LEU 362 poor 9 68 - 13 - 2262/4.7=2, 2270/4.7=1, 3.1/885=1 QD2 LEU 86 - H LEU 62 poor 8 68 - 12 - 2262/4.4=2, 2270/4.4=2, 3.1/885=1, 2288/5.0=1 ?HB3 LEU 73 - H LEU 362 lone 5 100 - 5 - 2270/4.7=1 ?HB3 LEU 73 - H LEU 62 lone 4 100 - 4 - 2270/4.4=1 Peak 887 from n15no.peaks (0.76, 8.12, 116.72 ppm; 4.60 A): 6 out of 12 assignments used, quality = 0.89: QD1 LEU 65 + H LEU 362 OK 54 96 - 56 - 1598/3.6=6, 2261/4.7=5, 2399=5, 3.1/885=4...(25) QD1 LEU 65 + H LEU 62 OK 53 96 - 55 - 1598/3.6=6, 2261/4.4=6, 2399=5, 3.1/885=4...(25) ?HB3 LEU 73 + H LEU 362 OK 17 97 - 17 - 2261/4.7=4, 1598/3.6=3, 2280/5.3=2 ?HB3 LEU 73 + H LEU 62 OK 16 97 - 17 - 2261/4.4=4, 1598/3.6=3, 2280/5.0=2 QD1 LEU 87 + H LEU 362 OK 15 68 - 22 - 1598/3.6=3, 3115/4.7=3, 3123/2.9=2, ~3124=2...(8) QD1 LEU 87 + H LEU 62 OK 15 68 - 22 - 1598/3.6=3, 3115/4.4=3, 3123/3.0=2, ~3124=2...(8) QD2 LEU 89 - H LEU 362 OK 14 63 - 23 - 3.1/885=2, 4.8/176=2, 2.1/3195=2, 1598/3.6=2...(7) HG LEU 73 - H LEU 362 OK 14 68 - 21 - 2.1/888=4, 2261/4.7=4, 3.0/889=3, 2280/5.3=2...(6) QD2 LEU 89 - H LEU 62 OK 14 63 - 22 - 3.1/885=2, 4.8/176=2, 2.1/3195=2, 1598/3.6=2...(6) HG LEU 73 - H LEU 62 OK 14 68 - 20 - 2.1/888=4, 2261/4.4=4, 3.0/889=2, 2280/5.0=2...(6) QD1 LEU 84 - H LEU 362 OK 14 68 - 20 - 2997/4.7=3, 1598/3.6=2, 2.3/883=2, 816/2.9=2...(8) QD1 LEU 84 - H LEU 62 OK 13 68 - 20 - 2997/4.4=3, 1598/3.6=2, 2.3/883=2, 816/3.0=2...(8) Peak 888 from n15no.peaks (0.29, 8.12, 116.72 ppm; 3.73 A): 2 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 62 OK 86 100 - 86 - 4.4=62, 2.1/889=15, 3.1/885=11, 2.1/884=10...(14) QD2 LEU 62 + H LEU 362 OK 76 100 - 76 - 2.1/889=14, 2.1/884=10, 3.1/885=8, 2260/4.7=8...(27) QD1 LEU 73 - H LEU 362 OK 26 100 - 26 - 2284/4.0=3, 147/2.9=2, 1595/3.6=2, 2269/4.7=2...(9) QD1 LEU 73 - H LEU 62 OK 25 100 - 25 - 2284/3.8=3, 2269/4.4=2, 1595/3.6=2, 147/3.0=2...(9) HB3 ARG 44 - H LEU 362 OK 25 98 - 25 - 3.0/879=3, 1.8/1840=2, 1595/3.6=2, 1848=2...(10) HB3 ARG 44 - H LEU 62 OK 24 98 - 25 - 3.0/879=3, 1.8/1840=2, 1595/3.6=2, 1848=2...(10) ?HB3 LEU 73 - H LEU 362 lone 0 40 - 1 - ?HB3 LEU 73 - H LEU 62 lone 0 40 - 1 - Peak 889 from n15no.peaks (0.49, 8.12, 116.72 ppm; 3.84 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 62 + H LEU 62 OK 87 98 - 89 - 4.4=67, 2.1/888=12, 3.1/885=11, 2.1/884=11...(17) QD1 LEU 62 + H LEU 362 OK 78 98 - 79 - 2.1/884=11, 2.1/888=11, 770/4.0=9, 3.1/885=9...(29) ?HB3 LEU 73 - H LEU 362 OK 12 69 - 17 - 1596/3.6=3, 2260/4.7=2, 770/4.0=2, 905/4.5=2...(7) ?HB3 LEU 73 - H LEU 62 OK 12 69 - 17 - 1596/3.6=3, 2260/4.4=2, 770/3.8=2, 146/3.0=2...(7) Peak 890 from n15no.peaks (2.38, 7.79, 121.29 ppm; 4.05 A): 5 out of 20 assignments used, quality = 0.92: HG2 GLU 60 + H ALA 61 OK 52 73 - 70 - 5.2=46, 138/4.2=10, 4.8/172=9, 3.0/2252=8...(10) HG3 GLU 60 + H ALA 61 OK 42 63 - 67 - 5.2=46, 4.8/172=9, 3.0/2252=8, 3.0/891=8...(9) HB2 PRO 58 + H ALA 61 OK 37 97 - 39 - 2.3/872=10, 4.1/162=8, ~1605=7, 6.7/172=4...(8) HB2 PRO 58 + H ALA 361 OK 37 97 - 38 - 2.3/872=10, 4.1/162=7, ~1605=7, 6.7/172=4...(10) HG2 GLU 60 + H ALA 361 OK 30 73 - 41 - 4.8/172=7, 2245/4.4=4, 3.0/891=4, 2227/3.6=4...(15) HG3 GLU 60 - H ALA 361 OK 22 63 - 35 - 4.8/172=7, 3.0/891=4, 3.0/2252=3, 4.2/2248=3...(13) HG2 GLU 76 - H ALA 361 OK 14 100 - 14 - 2.5/2756=3, 1.8/2755=2, 3.9/2757=2, 5.0/307=1 HG2 GLU 76 - H ALA 61 OK 13 100 - 13 - 2.5/2756=2, 3.9/2757=2, 1.8/2755=2, 5.0/307=1 HG2 GLU 67 - H ALA 361 lone 9 99 - 9 - 2.5/891=2, 1363/3.6=1 HG2 GLU 67 - H ALA 61 lone 9 99 - 9 - 2.5/891=2, 1363/3.6=1 HG2 GLU 114 - H ALA 361 lone 7 99 - 7 - 6.3/893=1, 2.5/891=1 HG2 GLU 114 - H ALA 61 lone 6 99 - 6 - 6.3/893=1, 2.5/891=1 QG GLN 105 - H ALA 361 lone 6 87 - 7 - 4.2/174=2, 3605/4.4=1 QG GLN 105 - H ALA 61 lone 6 87 - 7 - 4.2/174=2, 3605/4.6=1 HG2 GLN 101 - H ALA 361 lone 4 99 - 4 - HG2 GLN 101 - H ALA 61 lone 4 99 - 4 - HB2 PRO 98 - H ALA 361 lone 3 89 - 3 - HB2 PRO 98 - H ALA 61 lone 3 89 - 3 - HG2 GLU 85 - H ALA 361 lone 2 99 - 2 - HG2 GLU 85 - H ALA 61 lone 2 99 - 2 - Peak 891 from n15no.peaks (2.12, 7.79, 121.29 ppm; 3.44 A): 4 out of 32 assignments used, quality = 0.94: HB2 GLU 60 + H ALA 61 OK 74 100 - 74 - 4.2=56, 4.0/172=8, 1.8/2252=8, 136/3.6=6...(13) QB GLN 59 + H ALA 61 OK 40 95 - 42 - 6.8=13, 4.0/172=8, 3.3/162=7, 5.2/872=4...(12) HB2 GLU 60 + H ALA 361 OK 38 100 - 38 - 4.0/172=7, 1.8/2252=3, 2249=3, 3.0/2248=3...(17) QB GLN 59 + H ALA 361 OK 36 95 - 39 - 4.0/172=7, 3.3/162=6, 2212/4.4=4, 2213=4...(15) HB3 GLN 64 - H ALA 361 OK 15 87 - 17 - 4.0/173=2, 7.2/178=2, 1607/2.9=2, 4.6/870=2...(7) HB3 GLN 64 - H ALA 61 OK 15 87 - 17 - 4.0/173=2, 7.2/178=2, 1607/2.9=2, 4.6/870=2...(7) QB GLU 67 - H ALA 361 OK 13 100 - 13 - ~1668=2, ~2259=1, 1607/2.9=1, 2249=1 QB GLU 67 - H ALA 61 OK 13 100 - 13 - ~1668=1, ~2259=1, 1607/2.9=1, 2249=1 HB2 PRO 112 - H ALA 361 poor 9 71 - 13 - 1.8/892=2, 3792/6.9=2, 3752/6.9=1 HB2 PRO 112 - H ALA 61 poor 9 71 - 13 - 1.8/892=2, 3792/7.2=1, 3752/7.2=1 QB GLU 114 - H ALA 361 lone 9 98 - 9 - 5.0/893=1 QB GLU 114 - H ALA 61 lone 8 98 - 9 - 5.0/893=1 QB GLN 105 - H ALA 361 lone 4 63 - 6 - 3.2/174=2 QB GLN 105 - H ALA 61 lone 4 63 - 6 - 3.2/174=2 QB GLN 71 - H ALA 361 lone 3 87 - 4 - QB GLN 71 - H ALA 61 lone 3 87 - 4 - HB2 LEU 118 - H ALA 61 lone 3 100 - 3 - HB2 LEU 118 - H ALA 361 lone 3 100 - 3 - QG GLU 90 - H ALA 361 lone 3 89 - 3 - QG GLU 90 - H ALA 61 lone 3 89 - 3 - QB GLU 85 - H ALA 361 lone 2 100 - 2 - HG3 PRO 97 - H ALA 61 lone 2 76 - 3 - QB GLU 85 - H ALA 61 lone 2 100 - 2 - HG3 PRO 97 - H ALA 361 lone 2 76 - 3 - HG2 PRO 109 - H ALA 361 lone 2 89 - 2 - HG3 PRO 40 - H ALA 361 lone 2 96 - 2 - HG3 PRO 40 - H ALA 61 lone 2 96 - 2 - HG2 PRO 109 - H ALA 61 lone 2 89 - 2 - HG3 MET 83 - H ALA 361 lone 1 65 - 2 - HG3 MET 83 - H ALA 61 lone 1 65 - 2 - HG3 PRO 98 - H ALA 61 lone 1 81 - 2 - HG3 PRO 98 - H ALA 361 lone 1 81 - 2 - Peak 892 from n15no.peaks (1.90, 7.79, 121.29 ppm; 2.95 A): 2 out of 20 assignments used, quality = 1.00: QB ALA 61 + H ALA 61 OK 100 100 - 100 - 2.9=100 QB ALA 61 + H ALA 361 OK 46 100 - 46 - 1669=10, 3.6/177=6, 2.1/873=5, 141/3.0=4...(20) HB3 PRO 112 - H ALA 361 lone 9 97 - 10 - 3791/6.9=1, 3751/6.9=1 HB3 PRO 112 - H ALA 61 lone 9 97 - 9 - 3791/7.2=1 HB3 GLU 113 - H ALA 361 lone 4 81 - 5 - ~1608=1 HB3 GLU 113 - H ALA 61 lone 4 81 - 5 - ~1608=1 HG LEU 96 - H ALA 361 lone 3 76 - 4 - HG LEU 96 - H ALA 61 lone 3 76 - 4 - HB3 PRO 109 - H ALA 361 lone 2 97 - 2 - HB3 PRO 109 - H ALA 61 lone 2 97 - 2 - HB3 ARG 103 - H ALA 361 lone 2 85 - 2 - HB3 ARG 103 - H ALA 61 lone 2 85 - 2 - HB2 ARG 124 - H ALA 361 lone 1 100 - 1 - HB2 ARG 124 - H ALA 61 lone 1 100 - 1 - HB2 ARG 74 - H ALA 361 lone 1 73 - 2 - HB2 ARG 74 - H ALA 61 lone 1 73 - 2 - HB2 LYS 80 - H ALA 361 lone 1 73 - 1 - QB ARG 46 - H ALA 361 lone 1 65 - 1 - HB2 LYS 80 - H ALA 61 lone 1 73 - 1 - QB ARG 46 - H ALA 61 lone 1 65 - 1 - Peak 893 from n15no.peaks (1.43, 7.79, 121.29 ppm; 3.96 A): 4 out of 10 assignments used, quality = 0.58: QB ALA 55 + H ALA 361 OK 27 100 - 27 - 2112/2.9=11, 864/4.4=5, 5.5/894=3, ~2116=2...(9) QB ALA 55 + H ALA 61 OK 26 100 - 27 - 2112/2.9=11, 864/4.6=4, 5.5/894=3, ~2116=2...(9) QB ALA 115 + H ALA 361 OK 12 63 - 19 - 1601/2.9=5, 4.6/1659=2, 1678/6.9=2, 864/4.4=1 QB ALA 115 + H ALA 61 OK 11 63 - 18 - 1601/2.9=5, 4.6/1659=2, 1678/7.2=1, 864/4.6=1 QB ALA 102 - H ALA 361 lone 7 95 - 7 - 864/4.4=2, 1601/2.9=1 QB ALA 102 - H ALA 61 lone 6 95 - 7 - 864/4.6=2, 1601/2.9=1 QB ALA 42 - H ALA 361 lone 3 97 - 4 - 1601/2.9=1 QB ALA 42 - H ALA 61 lone 3 97 - 3 - 1601/2.9=1 ?HB3 LEU 73 - H ALA 361 lone 1 72 - 1 - ?HB3 LEU 73 - H ALA 61 lone 1 72 - 1 - Peak 894 from n15no.peaks (1.30, 7.79, 121.29 ppm; 3.85 A): 6 out of 8 assignments used, quality = 0.93: HB3 LEU 62 + H ALA 61 OK 44 87 - 51 - 7.2=15, 3.8/177=11, 4.6/178=9, 1600/2.9=7...(14) QG2 THR 56 + H ALA 361 OK 44 95 - 47 - 1768/2.9=7, 1776/4.4=6, 2233/4.2=6, 2231/5.4=4...(14) HB3 LEU 62 + H ALA 361 OK 43 87 - 50 - 3.8/177=9, 4.6/178=8, 1600/2.9=6, ~1596=4...(22) QG2 THR 56 + H ALA 61 OK 43 95 - 46 - 1768/2.9=7, 2233/4.2=6, 1776/4.6=6, 2231/5.2=5...(14) ?HB3 LEU 73 + H ALA 361 OK 20 88 - 23 - 1600/2.9=3, 2233/4.2=3, 865/4.4=3, 2231/5.4=3...(7) ?HB3 LEU 73 + H ALA 61 OK 19 88 - 21 - 2233/4.2=3, 1600/2.9=3, 865/4.6=3, 2231/5.2=2...(7) HG3 GLN 91 - H ALA 361 lone 8 89 - 9 - 1600/2.9=1, 4.0/1861=1 HG3 GLN 91 - H ALA 61 lone 7 89 - 8 - 1600/2.9=1, 4.0/1861=1 Peak 895 from n15no.peaks (2.72, 7.73, 121.10 ppm; 4.90 A): 4 out of 10 assignments used, quality = 0.93: HG2 GLN 64 + H ALA 363 OK 66 100 - 66 - 2326/2.9=11, 907/4.6=10, 4.9/180=8, 879/4.5=6...(23) HG2 GLN 64 + H ALA 63 OK 64 100 - 64 - 8.2=21, 6.6/900=12, 907/4.6=11, 159/6.4=7...(20) HG2 GLN 71 + H ALA 363 OK 25 89 - 28 - 2614/2.9=8, ~2616=5, 1.8/896=5, 907/4.6=2...(9) HA ARG 44 + H ALA 363 OK 25 97 - 25 - 879/4.5=4, 3.0/904=3, 907/4.6=3, 2321/2.9=3...(10) HA ARG 44 - H ALA 63 OK 23 97 - 24 - 879/4.6=4, 3.0/904=3, 907/4.6=2, 2321/2.9=2...(10) HG2 GLN 71 - H ALA 63 OK 23 89 - 26 - 2614/2.9=7, ~2616=5, 1.8/896=5, 907/4.6=2...(9) QB PRO 40 - H ALA 363 lone 7 95 - 7 - QB PRO 40 - H ALA 63 lone 6 95 - 6 - HB3 ASP 120 - H ALA 363 lone 4 100 - 4 - HB3 ASP 120 - H ALA 63 lone 4 100 - 4 - Peak 896 from n15no.peaks (2.45, 7.73, 121.10 ppm; 4.49 A): 6 out of 12 assignments used, quality = 0.83: HG2 GLU 113 + H ALA 363 OK 29 92 - 32 - 3841/2.9=7, 3832/5.0=7, 3833/5.0=5, 3840/5.3=4...(8) HG3 GLN 59 + H ALA 63 OK 28 100 - 28 - 2207/4.8=8, 4.0/2216=4, 8.0/178=4, 880/4.6=4...(8) HG3 GLN 59 + H ALA 363 OK 28 100 - 28 - 2207/5.0=7, 4.0/2216=4, 880/4.5=4, 8.0/178=3...(9) HG2 GLU 113 + H ALA 63 OK 27 92 - 30 - 3841/2.9=7, 3832/4.8=7, 3833/4.8=5, 3840/5.5=4...(7) HG3 GLN 71 + H ALA 363 OK 21 100 - 21 - 2616/2.9=6, ~2614=5, 1.8/895=3, 2.5/897=1 HG3 GLN 71 + H ALA 63 OK 19 100 - 19 - 2616/2.9=6, ~2614=5, 1.8/895=3, 2.5/897=1 QB GLU 90 - H ALA 363 poor 9 81 - 11 - 880/4.5=1 QB GLU 90 - H ALA 63 lone 8 81 - 10 - 880/4.6=1 QG GLN 82 - H ALA 363 lone 4 100 - 4 - 2616/2.9=1 QG GLN 82 - H ALA 63 lone 4 100 - 4 - 2616/2.9=1 QG GLN 107 - H ALA 63 lone 2 96 - 2 - QG GLN 107 - H ALA 363 lone 2 96 - 2 - Peak 897 from n15no.peaks (2.12, 7.73, 121.10 ppm; 4.06 A): 7 out of 32 assignments used, quality = 0.94: HB3 GLN 64 + H ALA 63 OK 45 73 - 61 - 7.2=18, 5.9/900=10, 4.0/180=9, 3.0/895=6...(21) HB3 GLN 64 + H ALA 363 OK 39 73 - 53 - 4.0/180=7, 3.0/895=6, 3.0/390=4, 4.6/202=4...(27) HB2 GLU 60 + H ALA 363 OK 33 98 - 34 - 4.2/178=10, 3.0/389=7, 7.8/176=2, ~2234=2...(11) HB2 GLU 60 + H ALA 63 OK 32 98 - 33 - 4.2/178=11, 3.0/389=7, 7.8/176=2, ~2234=2...(10) QB GLN 59 + H ALA 363 OK 29 99 - 29 - 2.5/2216=5, 2.5/896=4, 2214/4.5=4, 6.8/178=4...(10) QB GLN 59 + H ALA 63 OK 27 99 - 28 - 2.5/2216=5, 2.5/896=5, 6.8/178=4, 2214/4.6=4...(9) QB GLU 67 + H ALA 363 OK 26 100 - 26 - 2.5/389=3, ~2453=2, ~2456=2, ~2454=2...(10) QB GLU 67 - H ALA 63 OK 25 100 - 25 - 2.5/389=3, ~2225=2, ~2456=2, ~2453=2...(10) HB2 PRO 112 - H ALA 363 OK 16 85 - 18 - 3792/5.0=6, 3752/5.0=4, 7.3/896=1, 3792/905=1 HB2 PRO 112 - H ALA 63 OK 14 85 - 17 - 3792/4.8=6, 3752/4.8=5, 7.3/896=1 QB GLN 71 - H ALA 363 OK 13 73 - 18 - ~2614=4, 2.5/896=3, ~2616=3, 2.5/895=2 QB GLN 71 - H ALA 63 OK 12 73 - 17 - ~2614=3, 2.5/896=3, ~2616=3, 2.5/895=2 QB GLU 114 - H ALA 363 lone 10 100 - 10 - 6.8/896=2, 2275/5.0=1, 2266/5.0=1 QB GLU 114 - H ALA 63 lone 9 100 - 9 - 6.8/896=1, 2275/4.8=1, 2266/4.8=1 QB GLU 85 - H ALA 363 lone 7 99 - 8 - QB GLU 85 - H ALA 63 lone 7 99 - 7 - QG GLU 90 - H ALA 363 lone 4 76 - 6 - 2.1/896=1 QG GLU 90 - H ALA 63 lone 4 76 - 5 - 2.1/896=1 HB2 LEU 118 - H ALA 363 lone 3 100 - 3 - HG3 PRO 40 - H ALA 363 lone 3 99 - 3 - HB2 LEU 118 - H ALA 63 lone 3 100 - 3 - HG3 PRO 97 - H ALA 363 lone 3 89 - 4 - HG3 PRO 97 - H ALA 63 lone 3 89 - 3 - HG3 PRO 40 - H ALA 63 lone 3 99 - 3 - HG2 PRO 109 - H ALA 363 lone 2 97 - 2 - HG2 PRO 109 - H ALA 63 lone 2 97 - 2 - QB PRO 75 - H ALA 363 lone 2 63 - 3 - QB PRO 75 - H ALA 63 lone 2 63 - 3 - HG3 PRO 98 - H ALA 363 lone 1 92 - 1 - HG3 PRO 98 - H ALA 63 lone 1 92 - 1 - QB GLN 105 - H ALA 363 lone 1 78 - 1 - QB GLN 105 - H ALA 63 lone 1 78 - 1 - Peak 899 from n15no.peaks (1.76, 7.73, 121.10 ppm; 3.45 A): 5 out of 30 assignments used, quality = 0.89: HB2 LEU 62 + H ALA 63 OK 65 99 - 65 - 4.6=41, 1.8/901=12, 3.1/905=9, 3.8/176=7...(9) HB2 LEU 62 + H ALA 363 OK 50 99 - 51 - 1.8/901=10, 3.1/905=7, 3.8/176=7, 3.1/904=5...(17) HB2 LEU 45 + H ALA 363 OK 16 100 - 16 - 1878=2, 151/5.0=2, 883/4.5=2, 2286/4.6=2...(10) HB2 LEU 45 + H ALA 63 OK 15 100 - 15 - 151/4.8=2, 1878=2, 883/4.6=2, 2286/4.6=2...(8) QB LEU 84 + H ALA 363 OK 10 100 - 10 - 2939/5.0=2, 319/3.6=1, 2.3/906=1 QB LEU 84 - H ALA 63 lone 10 100 - 10 - 2939/4.8=2, 319/3.6=1, 2.3/906=1 QE MET 83 - H ALA 363 lone 8 93 - 8 - 1635/5.0=2, 1639/3.6=1, 1645/2.9=1 QE MET 83 - H ALA 63 lone 7 93 - 7 - 1635/4.8=1, 1639/3.6=1, 1645/2.9=1 HB2 LEU 86 - H ALA 363 lone 7 100 - 7 - 1.8/901=1 HB2 LEU 86 - H ALA 63 lone 7 100 - 7 - 1.8/901=1 HG LEU 89 - H ALA 363 lone 3 63 - 6 - 3.0/901=1, 2.1/906=1 HG2 ARG 70 - H ALA 363 lone 3 92 - 4 - HG LEU 89 - H ALA 63 lone 3 63 - 5 - 3.0/901=1, 2.1/906=1 HG2 ARG 70 - H ALA 63 lone 3 92 - 3 - QD LYS 80 - H ALA 363 lone 3 87 - 3 - HG3 PRO 109 - H ALA 363 lone 3 97 - 3 - QD LYS 80 - H ALA 63 lone 2 87 - 3 - HG3 PRO 109 - H ALA 63 lone 2 97 - 2 - HG2 ARG 78 - H ALA 363 lone 2 98 - 2 - QB ARG 48 - H ALA 363 lone 2 76 - 3 - HG2 ARG 78 - H ALA 63 lone 2 98 - 2 - QB ARG 48 - H ALA 63 lone 2 76 - 3 - HB2 ARG 108 - H ALA 363 lone 1 100 - 1 - HB2 ARG 108 - H ALA 63 lone 1 100 - 1 - HG3 ARG 123 - H ALA 363 lone 1 99 - 1 - HG3 ARG 123 - H ALA 63 lone 1 99 - 1 - HG3 ARG 103 - H ALA 363 lone 1 90 - 1 - HG3 ARG 103 - H ALA 63 lone 1 90 - 1 - ?HB3 LEU 73 - H ALA 363 lone 0 28 - 0 - ?HB3 LEU 73 - H ALA 63 lone 0 28 - 0 - Peak 900 from n15no.peaks (1.56, 7.73, 121.10 ppm; 2.72 A): 2 out of 14 assignments used, quality = 0.86: QB ALA 63 + H ALA 63 OK 80 95 - 84 - 2.9=80, 911/4.6=5, 5.8/905=2, 5.8/901=2...(10) QB ALA 63 + H ALA 363 OK 32 95 - 34 - 2.1/2318=5, 1699=4, 154/2.9=4, 3.6/180=4...(15) QG ARG 66 - H ALA 363 lone 4 60 - 7 - QG ARG 66 - H ALA 63 lone 4 60 - 6 - HB2 LEU 96 - H ALA 363 lone 2 87 - 3 - HB2 LEU 96 - H ALA 63 lone 2 87 - 3 - HB3 LEU 122 - H ALA 363 lone 1 99 - 1 - HB3 LEU 122 - H ALA 63 lone 1 99 - 1 - QG ARG 74 - H ALA 363 lone 1 73 - 1 - HG12 ILE 100 - H ALA 363 lone 1 92 - 1 - HG12 ILE 100 - H ALA 63 lone 1 92 - 1 - QG ARG 74 - H ALA 63 lone 1 73 - 1 - ?HB3 LEU 73 - H ALA 363 lone 0 54 - 0 - ?HB3 LEU 73 - H ALA 63 lone 0 54 - 0 - Peak 901 from n15no.peaks (1.32, 7.73, 121.10 ppm; 3.57 A): 4 out of 10 assignments used, quality = 0.90: HB3 LEU 62 + H ALA 63 OK 68 98 - 70 - 4.6=46, 1.8/899=11, 3.1/905=9, 3.8/176=8...(11) HB3 LEU 62 + H ALA 363 OK 56 98 - 57 - 1.8/899=8, 3.1/905=8, 3.8/176=7, 770/5.0=6...(19) HB3 LEU 65 + H ALA 63 OK 15 68 - 22 - 4.0/202=4, 7.7/900=4, 3.1/906=3, 6.7/180=2...(9) HB3 LEU 65 + H ALA 363 OK 15 68 - 22 - 4.0/202=4, 3.1/906=3, 6.7/180=2, 3.1/2406=2...(12) HB3 LEU 89 - H ALA 363 lone 9 97 - 9 - 2287/3.6=1, 3.1/906=1 HB3 LEU 89 - H ALA 63 lone 8 97 - 9 - 2287/3.6=1 ?HB3 LEU 73 - H ALA 363 lone 7 86 - 8 - ?HB3 LEU 73 - H ALA 63 lone 6 86 - 7 - HB3 LEU 86 - H ALA 363 lone 6 92 - 7 - 1.8/899=1 HB3 LEU 86 - H ALA 63 lone 6 92 - 6 - 1.8/899=1 Peak 902 from n15no.peaks (1.32, 7.68, 121.10 ppm; 4.70 A): 0 out of 0 assignments used, low quality = 0.00: Peak 904 from n15no.peaks (0.29, 7.73, 121.10 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + H ALA 63 OK 92 99 - 93 - 4.8=77, 2.1/905=18, 3.1/901=13, 5.8/900=13...(14) QD2 LEU 62 + H ALA 363 OK 76 99 - 77 - 2.1/905=15, 3.1/901=11, 2260/5.0=10, 4.4/176=9...(21) QD1 LEU 73 - H ALA 363 OK 25 97 - 26 - 2284/4.6=4, 2269/5.0=3, 2278/5.3=3, 147/3.6=3...(9) HB3 ARG 44 - H ALA 363 OK 24 100 - 24 - 3.0/895=3, 888/4.5=2, 147/3.6=2, 2284/4.6=2...(12) QD1 LEU 73 - H ALA 63 OK 24 97 - 25 - 2284/4.6=4, 2269/4.8=3, 2278/5.5=3, 147/3.6=3...(9) HB3 ARG 44 - H ALA 63 OK 23 100 - 23 - 3.0/895=3, 888/4.6=2, 147/3.6=2, 2284/4.6=2...(11) ?HB3 LEU 73 - H ALA 363 lone 0 41 - 1 - ?HB3 LEU 73 - H ALA 63 lone 0 41 - 1 - Peak 905 from n15no.peaks (0.49, 7.73, 121.10 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 62 + H ALA 63 OK 91 98 - 92 - 4.8=77, 3.1/901=13, 5.8/900=13, 2.1/904=13...(14) QD1 LEU 62 + H ALA 363 OK 77 98 - 78 - 3.1/901=11, 889/4.5=11, 770/4.6=11, 2.1/904=11...(21) ?HB3 LEU 73 - H ALA 363 OK 12 69 - 17 - 1596/6.3=3, 889/4.5=2, 2260/5.0=2, 2279/5.3=2...(7) ?HB3 LEU 73 - H ALA 63 OK 11 69 - 16 - 1596/6.0=3, 889/4.6=2, 2260/4.8=2, 2279/5.5=2...(7) Peak 906 from n15no.peaks (0.74, 7.73, 121.10 ppm; 4.95 A): 7 out of 12 assignments used, quality = 0.91: QD1 LEU 65 + H ALA 363 OK 44 90 - 49 - 4.9/202=6, 2361/5.0=5, 2.1/2406=5, 6.9/180=5...(17) QD1 LEU 65 + H ALA 63 OK 43 90 - 48 - 7.6/900=9, 4.9/202=6, 6.9/180=6, 2361/4.8=5...(14) QD1 LEU 87 + H ALA 363 OK 23 100 - 23 - 2.1/3092=5, 3115/5.0=4, 3123/3.6=3, 1598/6.3=2...(7) QD1 LEU 87 + H ALA 63 OK 23 100 - 23 - 2.1/3092=5, 3115/4.8=5, 3123/3.6=3, 1598/6.0=2...(6) QD2 LEU 45 + H ALA 363 OK 22 99 - 23 - 3.1/899=3, 1953/4.5=3, 750/3.6=2, 1942/5.3=2...(10) QD2 LEU 45 + H ALA 63 OK 22 99 - 22 - 3.1/899=3, 1953/4.6=2, 750/3.6=2, 1942/5.5=2...(10) QD1 LEU 84 + H ALA 363 OK 20 100 - 20 - 2997/5.0=4, 816/3.6=2, 2.3/899=2, 3027/7.8=2...(6) QD1 LEU 84 - H ALA 63 OK 19 100 - 19 - 2997/4.8=4, 816/3.6=2, 2.3/899=2, 3027/7.8=2 QD2 LEU 89 - H ALA 363 OK 17 100 - 17 - 3.1/901=2, 3197/4.5=1, 750/3.6=1, 8.4/3092=1 QD2 LEU 89 - H ALA 63 OK 16 100 - 16 - 3.1/901=2, 3197/4.6=1, 750/3.6=1, 8.4/3092=1 ?HB3 LEU 73 - H ALA 363 OK 10 95 - 11 - 2261/5.0=2, 1598/6.3=2, 2280/5.3=1, 887/4.5=1 ?HB3 LEU 73 - H ALA 63 OK 10 95 - 11 - 2261/4.8=2, 1598/6.0=2, 2280/5.5=1, 887/4.6=1 Peak 907 from n15no.peaks (2.72, 8.13, 118.48 ppm; 3.45 A): 2 out of 10 assignments used, quality = 0.92: HG2 GLN 64 + H GLN 64 OK 73 100 - 73 - 4.9=35, 3.0/909=11, 1.8/908=10, 159/2.9=9...(15) HG2 GLN 64 + H GLN 364 OK 72 100 - 72 - 2339=14, 1.8/908=10, 3.0/909=9, 159/2.9=7...(28) HA ARG 44 - H GLN 364 OK 18 97 - 18 - 1844=2, 159/2.9=1, 162/3.7=1, 2321/3.6=1...(7) HA ARG 44 - H GLN 64 OK 17 97 - 17 - 1844=1, 159/2.9=1, 2321/3.6=1, 895/4.6=1...(7) HG2 GLN 71 - H GLN 364 OK 14 89 - 16 - 2614/3.6=3, 162/3.7=2, 159/2.9=2, 2611/3.7=1...(7) HG2 GLN 71 - H GLN 64 OK 13 89 - 14 - 2614/3.6=3, 159/2.9=1, 162/4.0=1, 2611/4.0=1...(6) QB PRO 40 - H GLN 364 lone 7 95 - 7 - QB PRO 40 - H GLN 64 lone 6 95 - 6 - HB3 ASP 120 - H GLN 364 lone 4 100 - 4 - HB3 ASP 120 - H GLN 64 lone 4 100 - 4 - Peak 908 from n15no.peaks (2.48, 8.13, 118.48 ppm; 3.51 A): 2 out of 12 assignments used, quality = 0.93: HG3 GLN 64 + H GLN 64 OK 75 100 - 75 - 4.9=37, 1.8/907=12, 3.0/909=11, 1339/2.9=11...(15) HG3 GLN 64 + H GLN 364 OK 72 100 - 72 - 2351=12, 1.8/907=12, 1339/2.9=9, 3.0/909=9...(25) HG2 GLU 113 - H GLN 364 OK 15 96 - 15 - 3841/3.6=4, 3832/7.4=2, 3833/7.4=1, 1339/2.9=1 QB GLU 90 - H GLN 364 OK 14 99 - 14 - 3.3/180=2, 376/3.7=1, 1339/2.9=1, 2324/3.7=1 HG2 GLU 113 - H GLN 64 OK 14 96 - 14 - 3841/3.6=4, 3832/7.5=2, 3833/7.5=1, 1339/2.9=1 QB GLU 90 - H GLN 64 OK 13 99 - 13 - 3.3/180=2, 1339/2.9=1, 376/4.0=1, 2324/4.0=1 HG2 GLN 59 - H GLN 364 poor 10 71 - 14 - 2.5/2214=2, 4.6/161=2, 4.0/2215=1, 2208/7.4=1 HG2 GLN 59 - H GLN 64 poor 9 71 - 13 - 2.5/2214=2, 4.6/161=2, 4.0/2215=1 HG3 GLN 59 - H GLN 364 poor 8 63 - 13 - 2.5/2214=2, 4.6/161=2, 4.0/2215=1 HG3 GLN 59 - H GLN 64 poor 8 63 - 12 - 2.5/2214=2, 4.6/161=2, 4.0/2215=1 HG3 GLN 71 - H GLN 364 poor 8 63 - 12 - 1.8/907=2, 2616/3.6=2, 2.5/910=1, 2324/3.7=1 HG3 GLN 71 - H GLN 64 poor 7 63 - 11 - 1.8/907=2, 2616/3.6=2, 2.5/910=1 Peak 909 from n15no.peaks (2.29, 8.13, 118.48 ppm; 3.19 A): 2 out of 30 assignments used, quality = 0.90: HB2 GLN 64 + H GLN 64 OK 75 100 - 75 - 4.0=51, 1.8/910=8, 3.0/907=7, 3.0/908=7...(15) HB2 GLN 64 + H GLN 364 OK 60 100 - 60 - 2343=8, 3.0/907=7, 1.8/910=7, 3.0/908=6...(23) HG2 PRO 97 - H GLN 364 lone 8 100 - 8 - 3430/6.9=2 HG2 PRO 97 - H GLN 64 lone 7 100 - 7 - 3430/6.8=2 HB2 LEU 89 - H GLN 364 lone 5 83 - 6 - 4.6/180=1 HB2 LEU 89 - H GLN 64 lone 5 83 - 6 - 4.6/180=1 HG2 PRO 58 - H GLN 364 lone 5 71 - 7 - 5.0/161=1 HG2 PRO 58 - H GLN 64 lone 5 71 - 7 - 5.0/161=1, 1565/6.8=1 HG2 PRO 40 - H GLN 364 lone 4 85 - 5 - 1565/6.9=1 HG2 PRO 40 - H GLN 64 lone 4 85 - 5 - 1565/6.8=1 HB VAL 119 - H GLN 364 lone 3 90 - 4 - HB VAL 119 - H GLN 64 lone 3 90 - 3 - QG GLU 54 - H GLN 364 lone 3 78 - 4 - QG GLU 54 - H GLN 64 lone 3 78 - 4 - QB GLN 107 - H GLN 364 lone 2 95 - 2 - QB GLN 107 - H GLN 64 lone 2 95 - 2 - HG3 GLU 114 - H GLN 364 lone 1 90 - 1 - HG3 GLU 114 - H GLN 64 lone 1 90 - 1 - HB2 PRO 38 - H GLN 364 lone 1 85 - 1 - HB2 PRO 38 - H GLN 64 lone 1 85 - 1 - HG3 GLU 76 - H GLN 364 lone 1 100 - 1 - HG3 GLU 76 - H GLN 64 lone 1 100 - 1 - HG3 GLU 85 - H GLN 364 lone 0 65 - 1 - HG3 GLU 85 - H GLN 64 lone 0 65 - 1 - QG GLU 125 - H GLN 364 lone 0 87 - 0 - QG GLU 125 - H GLN 64 lone 0 87 - 0 - HG2 GLU 41 - H GLN 364 lone 0 57 - 0 - HG2 GLU 41 - H GLN 64 lone 0 57 - 0 - HB2 PRO 126 - H GLN 364 lone 0 68 - 0 - HB2 PRO 126 - H GLN 64 lone 0 68 - 0 - Peak 910 from n15no.peaks (2.14, 8.13, 118.48 ppm; 3.23 A): 2 out of 26 assignments used, quality = 0.91: HB3 GLN 64 + H GLN 64 OK 78 100 - 78 - 4.0=53, 1.8/909=13, 1340/2.9=8, 3.0/907=8...(15) HB3 GLN 64 + H GLN 364 OK 61 100 - 61 - 1.8/909=10, 3.0/907=7, 3.0/908=7, 2347=5...(23) QB GLU 67 - H GLN 364 OK 19 92 - 21 - ~2454=2, 2466/2.9=2, ~2453=2, 6.1/208=1...(10) QB GLU 67 - H GLN 64 OK 18 92 - 20 - ~2454=2, 6.1/208=1, 2466/2.9=1, ~2453=1...(9) HB2 GLU 60 - H GLN 364 OK 17 97 - 18 - 4.2/173=2, 3.0/2247=2, 4.0/171=1 HB2 GLU 60 - H GLN 64 OK 17 97 - 17 - 4.2/173=2, 3.0/2247=2, 5.7/1670=1, 4.0/171=1 QB GLN 71 - H GLN 364 OK 11 100 - 11 - 2.5/907=2, 2323/3.7=1, 1340/2.9=1 QB GLN 71 - H GLN 64 OK 10 100 - 10 - 2.5/907=1, 2323/4.0=1, 1340/2.9=1 QG GLU 90 - H GLN 364 lone 9 100 - 9 - 2.1/908=2, 4.4/180=1 QG GLU 90 - H GLN 64 lone 8 100 - 8 - 2.1/908=2, 4.4/180=1 QB GLN 59 - H GLN 364 poor 8 65 - 13 - 3.3/161=2, 2.5/2215=2, 2214=1, 4.0/171=1 QB GLN 59 - H GLN 64 poor 8 65 - 12 - 3.3/161=2, 2.5/2215=2, 2214=1, 4.0/171=1 QG GLU 53 - H GLN 364 lone 7 90 - 8 - QG GLU 53 - H GLN 64 lone 7 90 - 7 - HB2 LEU 118 - H GLN 364 lone 5 90 - 5 - 3.1/3923=2 HB2 LEU 68 - H GLN 364 lone 5 68 - 7 - 3.1/2513=2 HB2 LEU 118 - H GLN 64 lone 5 90 - 5 - 3.1/3923=2 HB2 LEU 68 - H GLN 64 lone 5 68 - 7 - 3.1/2513=2 HG3 MET 83 - H GLN 364 lone 3 95 - 3 - HG3 MET 83 - H GLN 64 lone 3 95 - 3 - HG3 PRO 40 - H GLN 364 lone 3 68 - 4 - QB GLU 114 - H GLN 364 lone 2 76 - 3 - QB GLU 114 - H GLN 64 lone 2 76 - 3 - HG3 PRO 40 - H GLN 64 lone 2 68 - 3 - QB GLU 85 - H GLN 364 lone 1 93 - 1 - QB GLU 85 - H GLN 64 lone 1 93 - 1 - Peak 911 from n15no.peaks (1.56, 8.13, 118.48 ppm; 3.09 A): 2 out of 16 assignments used, quality = 0.88: QB ALA 63 + H GLN 64 OK 78 99 - 79 - 3.6=65, 900/4.6=8, 2.1/393=6, 155/2.9=4...(11) QB ALA 63 + H GLN 364 OK 46 99 - 46 - 1697=9, 2.9/180=6, 154/3.6=4, 900/4.6=3...(14) HB2 LEU 96 - H GLN 364 lone 6 96 - 6 - HB2 LEU 96 - H GLN 64 lone 6 96 - 6 - HB3 LEU 122 - H GLN 364 lone 4 95 - 4 - HB3 LEU 122 - H GLN 64 lone 4 95 - 4 - HG12 ILE 100 - H GLN 364 lone 1 81 - 2 - HG12 ILE 100 - H GLN 64 lone 1 81 - 2 - HG3 ARG 70 - H GLN 364 lone 1 63 - 2 - HG3 ARG 70 - H GLN 64 lone 1 63 - 2 - QG ARG 108 - H GLN 364 lone 1 63 - 1 - QG ARG 108 - H GLN 64 lone 1 63 - 1 - HB3 ARG 78 - H GLN 364 lone 0 63 - 1 - HB3 ARG 78 - H GLN 64 lone 0 63 - 1 - ?HB3 LEU 73 - H GLN 364 lone 0 55 - 1 - ?HB3 LEU 73 - H GLN 64 lone 0 55 - 0 - Peak 912 from n15no.peaks (2.73, 7.65, 110.83 ppm; 3.37 A): 2 out of 10 assignments used, quality = 0.96: HG2 GLN 64 + HE21 GLN 64 OK 91 100 - 91 - 3.5=89, 3.0/915=4, 3.9/396=3, 4.9/188=3...(8) HG2 GLN 64 + HE21 GLN 364 OK 61 100 - 61 - 2337=12, 1.8/3627=10, 2336/1.7=9, 2333/3.5=8...(18) QB PRO 40 - HE21 GLN 364 lone 9 99 - 9 - ~1565=3, 921/1.7=2 HA ARG 44 - HE21 GLN 364 lone 9 100 - 9 - 1846=1, 921/1.7=1 QB PRO 40 - HE21 GLN 64 lone 8 99 - 8 - ~1565=3, 921/1.7=2 HG2 GLN 71 - HE21 GLN 364 poor 8 73 - 11 - 921/1.7=1, 1.8/913=1, 2325/3.5=1, 162/4.6=1 HA ARG 44 - HE21 GLN 64 lone 8 100 - 8 - 1846=1, 921/1.7=1 HG2 GLN 71 - HE21 GLN 64 lone 7 73 - 9 - 921/1.7=1, 162/4.6=1, 1.8/913=1 HB3 ASP 120 - HE21 GLN 364 lone 5 97 - 5 - HB3 ASP 120 - HE21 GLN 64 lone 5 97 - 5 - Peak 913 from n15no.peaks (2.47, 7.65, 110.83 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.99: HG3 GLN 64 + HE21 GLN 64 OK 97 97 - 100 - 3.5=100 HG3 GLN 64 + HE21 GLN 364 OK 65 97 - 67 - 3627=15, 1.8/2337=12, 2353/1.7=11, 2333/3.5=9...(17) HG3 GLN 71 - HE21 GLN 364 poor 8 78 - 10 - 1.8/912=2, 2613/3.5=1, 922/1.7=1, 2.5/915=1 HG3 GLN 59 - HE21 GLN 364 poor 8 78 - 10 - 8.6/2242=1, 922/1.7=1, 8.6/2238=1, 7.7/916=1 QB GLU 90 - HE21 GLN 364 lone 8 100 - 8 - 922/1.7=1, 376/4.6=1, 2333/3.5=1, 2324/4.6=1 HG3 GLN 59 - HE21 GLN 64 poor 8 78 - 10 - 8.6/2242=1, 922/1.7=1, 8.6/2238=1, 7.7/916=1 HG2 GLU 113 - HE21 GLN 364 lone 8 99 - 8 - 3841/7.5=1, 922/1.7=1 HG3 GLN 71 - HE21 GLN 64 lone 7 78 - 9 - 2613/3.5=1, 1.8/912=1, 922/1.7=1 QB GLU 90 - HE21 GLN 64 lone 7 100 - 7 - 922/1.7=1, 376/4.6=1, 2333/3.5=1 HG2 GLU 113 - HE21 GLN 64 lone 6 99 - 6 - 3841/8.2=1 QG GLN 82 - HE21 GLN 364 lone 1 68 - 1 - QG GLN 82 - HE21 GLN 64 lone 1 68 - 1 - Peak 914 from n15no.peaks (2.37, 7.65, 110.83 ppm; 3.61 A): 4 out of 16 assignments used, quality = 0.72: HG3 GLU 60 + HE21 GLN 364 OK 33 93 - 36 - 1.8/2242=10, 2238=9, 2237/1.7=7, 3.0/916=5...(7) HG3 GLU 60 + HE21 GLN 64 OK 33 93 - 36 - 1.8/2242=10, 2238=9, 2237/1.7=7, 3.0/916=5...(7) HG2 GLU 67 + HE21 GLN 364 OK 21 99 - 21 - 923/1.7=5, 2455/3.5=3, 2478/6.7=3, 2454/5.2=3...(7) HG2 GLU 67 + HE21 GLN 64 OK 19 99 - 19 - 923/1.7=4, 2455/3.5=3, 2478/6.7=3, 2454/5.8=2...(7) HB2 PRO 58 - HE21 GLN 364 poor 8 71 - 11 - ~1565=4, 923/1.7=2, 8.8/919=1 HB2 PRO 58 - HE21 GLN 64 poor 8 71 - 11 - ~1565=4, 923/1.7=2, 8.8/919=1 HG2 GLN 101 - HE21 GLN 364 lone 6 99 - 6 - 923/1.7=2 HG2 GLN 101 - HE21 GLN 64 lone 6 99 - 6 - 923/1.7=2 QG GLU 99 - HE21 GLN 364 lone 4 57 - 7 - 2237/1.7=2, 2238=2 QG GLU 99 - HE21 GLN 64 lone 4 57 - 7 - 2237/1.7=2, 2238=2 HG2 GLU 114 - HE21 GLN 364 lone 1 78 - 2 - HG2 GLU 114 - HE21 GLN 64 lone 1 78 - 2 - HG2 GLU 76 - HE21 GLN 364 lone 1 85 - 1 - HG2 GLU 76 - HE21 GLN 64 lone 1 85 - 1 - HG2 GLU 85 - HE21 GLN 364 lone 1 78 - 1 - HG2 GLU 85 - HE21 GLN 64 lone 1 78 - 1 - Peak 915 from n15no.peaks (2.14, 7.65, 110.83 ppm; 4.05 A): 3 out of 26 assignments used, quality = 0.97: HB3 GLN 64 + HE21 GLN 64 OK 83 100 - 83 - 4.6=67, 3.0/912=15, 2335/3.5=13, 924/1.7=6...(12) HB3 GLN 64 + HE21 GLN 364 OK 68 100 - 68 - 3.0/3627=11, 3.0/2337=11, 2335/3.5=9, ~2353=7...(19) HB2 GLU 60 + HE21 GLN 364 OK 40 97 - 42 - 3.0/2242=10, 3.0/2238=9, 1.8/916=7, ~2237=5...(7) HB2 GLU 60 - HE21 GLN 64 OK 40 97 - 41 - 3.0/2242=10, 3.0/2238=8, 1.8/916=7, ~2237=5...(7) QB GLU 67 - HE21 GLN 364 OK 20 92 - 22 - 2.5/914=5, ~923=3, 6.2/2512=2, 924/1.7=2...(8) QB GLU 67 - HE21 GLN 64 OK 19 92 - 20 - 2.5/914=5, ~923=3, 6.2/2512=2, 924/1.7=2...(7) QB GLN 71 - HE21 GLN 364 OK 17 100 - 17 - 1345/3.5=2, 7.9/920=2, 2335/3.5=2, 2323/4.6=2...(7) QB GLN 71 - HE21 GLN 64 OK 16 100 - 16 - 1345/3.5=2, 7.9/920=2, 2335/3.5=2, 2323/4.6=1...(7) QG GLU 53 - HE21 GLN 364 OK 13 90 - 14 - 8.1/918=2, 2078/1772=2, 2078/1772=2, 6.0/916=1 QG GLU 53 - HE21 GLN 64 OK 12 90 - 13 - 8.1/918=2, 2078/1772=2, 2078/1772=2, 6.0/916=1 HB2 LEU 68 - HE21 GLN 364 OK 12 68 - 17 - 3.1/2512=5, ~929=3, 3.1/2533=2, ~925=1...(8) HB2 LEU 68 - HE21 GLN 64 OK 12 68 - 17 - 3.1/2512=5, ~929=3, 3.1/2533=2, ~925=1...(7) QB GLN 59 - HE21 GLN 364 OK 11 65 - 17 - 6.7/2242=4, 6.7/2238=3, 5.8/916=3, 2.5/913=1 QB GLN 59 - HE21 GLN 64 OK 11 65 - 17 - 6.7/2242=4, 6.7/2238=3, 5.8/916=3, 2.5/913=1 HB2 LEU 118 - HE21 GLN 364 OK 10 90 - 11 - 3.0/3911=3, 1.8/918=2, ~927=1 HB2 LEU 118 - HE21 GLN 64 poor 10 90 - 11 - 3.0/3911=2, 1.8/918=2, ~927=1 QG GLU 90 - HE21 GLN 364 lone 9 100 - 9 - 3201/3.5=2, 2.1/913=1 QG GLU 90 - HE21 GLN 64 lone 8 100 - 8 - 3201/3.5=2, 2.1/913=1 HG3 PRO 40 - HE21 GLN 364 poor 8 68 - 11 - ~1565=6, 2.2/912=2, ~921=1 HG3 PRO 40 - HE21 GLN 64 poor 7 68 - 11 - ~1565=5, 2.2/912=2, ~921=1 HG3 MET 83 - HE21 GLN 364 lone 3 95 - 3 - QB GLU 114 - HE21 GLN 364 lone 3 76 - 3 - QB GLU 114 - HE21 GLN 64 lone 2 76 - 3 - HG3 MET 83 - HE21 GLN 64 lone 2 95 - 2 - QB GLU 85 - HE21 GLN 364 lone 2 93 - 2 - QB GLU 85 - HE21 GLN 64 lone 2 93 - 2 - Peak 916 from n15no.peaks (2.01, 7.65, 110.83 ppm; 4.27 A): 6 out of 28 assignments used, quality = 0.79: HB3 GLU 60 + HE21 GLN 364 OK 40 100 - 40 - 3.0/2242=11, 3.0/2238=9, ~2237=6, ~923=4...(10) HB3 GLU 60 + HE21 GLN 64 OK 39 100 - 40 - 3.0/2242=11, 3.0/2238=9, ~2237=6, ~923=4...(10) QB GLU 54 + HE21 GLN 364 OK 16 97 - 16 - 5.1/918=5, 7.2/1772=4, 4.8/185=2, 925/1.7=2 QB GLU 54 + HE21 GLN 64 OK 15 97 - 16 - 5.1/918=5, 7.2/1772=4, 4.8/185=2, 925/1.7=2 HB3 PRO 97 + HE21 GLN 364 OK 11 63 - 18 - ~3430=12, 925/1.7=2, 6.6/917=1 HB3 PRO 97 + HE21 GLN 64 OK 10 63 - 17 - ~3430=11, 925/1.7=2, 6.6/917=1 HB2 ARG 103 - HE21 GLN 364 lone 5 97 - 5 - 4.8/3585=2, 5.5/918=1 HB3 PRO 98 - HE21 GLN 364 lone 5 87 - 5 - ~923=1, ~394=1 HB2 ARG 103 - HE21 GLN 64 lone 5 97 - 5 - 4.8/3585=2, 5.5/918=1 HB3 PRO 98 - HE21 GLN 64 lone 5 87 - 5 - ~923=1 HB2 GLU 113 - HE21 GLN 364 lone 4 97 - 4 - 3.0/913=1 HG LEU 93 - HE21 GLN 364 lone 4 97 - 4 - 5.2/188=1 HB2 GLU 113 - HE21 GLN 64 lone 4 97 - 4 - QB ARG 70 - HE21 GLN 364 lone 4 63 - 6 - 7.8/2512=2 HG LEU 93 - HE21 GLN 64 lone 4 97 - 4 - 5.2/188=1 QB ARG 70 - HE21 GLN 64 lone 3 63 - 5 - 7.8/2512=2 QG PRO 75 - HE21 GLN 364 lone 3 83 - 4 - 8.7/920=2 QG PRO 75 - HE21 GLN 64 lone 3 83 - 4 - 8.7/920=2 QB GLU 76 - HE21 GLN 364 lone 2 90 - 2 - QB GLU 76 - HE21 GLN 64 lone 2 90 - 2 - HB2 GLU 81 - HE21 GLN 364 lone 1 99 - 1 - HB2 GLU 81 - HE21 GLN 64 lone 1 99 - 1 - HB2 PRO 109 - HE21 GLN 364 lone 1 90 - 1 - QB GLN 82 - HE21 GLN 364 lone 1 99 - 1 - HB2 PRO 109 - HE21 GLN 64 lone 1 90 - 1 - QB GLN 82 - HE21 GLN 64 lone 1 99 - 1 - HB3 PRO 126 - HE21 GLN 364 lone 0 71 - 1 - HB3 PRO 126 - HE21 GLN 64 lone 0 71 - 1 - Peak 917 from n15no.peaks (1.55, 7.65, 110.83 ppm; 4.77 A): 6 out of 18 assignments used, quality = 0.93: QB ALA 63 + HE21 GLN 64 OK 53 100 - 53 - 8.2=20, 911/6.8=9, 2321/3.5=9, 926/1.7=8...(10) QB ALA 63 + HE21 GLN 364 OK 53 100 - 53 - 2321/3.5=9, 926/1.7=8, 3.6/188=8, 6.6/3627=6...(15) HB2 LEU 96 + HE21 GLN 364 OK 26 100 - 26 - ~3348=13, 926/1.7=5, 2326/3.5=2 HB2 LEU 96 + HE21 GLN 64 OK 26 100 - 26 - ~3348=14, 926/1.7=5, 2326/3.5=2 HB3 LEU 122 + HE21 GLN 364 OK 24 83 - 28 - 3.0/3984=3, 1.8/3986=3, 926/1.7=3, 3987=3...(11) HB3 LEU 122 + HE21 GLN 64 OK 23 83 - 28 - 3.0/3984=3, 1.8/3986=3, 926/1.7=3, 3987=3...(11) QB ALA 117 - HE21 GLN 364 lone 6 65 - 9 - 5.5/918=1, 6.8/3911=1 QB ALA 117 - HE21 GLN 64 lone 6 65 - 9 - 5.5/918=1, 6.8/3911=1 HG12 ILE 100 - HE21 GLN 364 lone 5 63 - 8 - 926/1.7=1 HG12 ILE 100 - HE21 GLN 64 lone 5 63 - 8 - 926/1.7=1 HG3 ARG 70 - HE21 GLN 364 lone 4 81 - 5 - HG3 ARG 70 - HE21 GLN 64 lone 4 81 - 5 - HB3 ARG 78 - HE21 GLN 364 lone 2 81 - 3 - QG ARG 108 - HE21 GLN 364 lone 2 81 - 3 - HB3 ARG 78 - HE21 GLN 64 lone 2 81 - 3 - QG ARG 108 - HE21 GLN 64 lone 2 81 - 2 - ?HB3 LEU 73 - HE21 GLN 364 lone 1 56 - 1 - ?HB3 LEU 73 - HE21 GLN 64 lone 1 56 - 1 - Peak 918 from n15no.peaks (1.44, 7.65, 110.83 ppm; 5.02 A): 4 out of 10 assignments used, quality = 0.72: QB ALA 55 + HE21 GLN 364 OK 40 99 - 41 - 927/1.7=11, 5.5/1772=10, 5.8/2118=5, 2.1/185=5...(9) QB ALA 55 + HE21 GLN 64 OK 39 99 - 40 - 927/1.7=11, 5.5/1772=9, 5.8/2118=5, 2.1/185=5...(9) QB ALA 102 + HE21 GLN 364 OK 13 99 - 13 - 927/1.7=3, 6.3/3585=2, 2.1/396=2, ~394=1 QB ALA 102 + HE21 GLN 64 OK 13 99 - 13 - 927/1.7=3, 6.3/3585=2, 2.1/396=2, ~394=1 HB3 LEU 118 - HE21 GLN 364 poor 10 68 - 14 - 3.0/3911=4, 927/1.7=3, 1.8/915=1, 6.5/3978=1 HB3 LEU 118 - HE21 GLN 64 poor 10 68 - 14 - 3.0/3911=3, 927/1.7=3, 6.5/3978=1, 1.8/915=1 QB ALA 42 - HE21 GLN 364 lone 7 100 - 7 - 927/1.7=3, 7.4/1846=1 QB ALA 42 - HE21 GLN 64 lone 7 100 - 7 - 927/1.7=3, 7.4/1846=1 ?HB3 LEU 73 - HE21 GLN 364 lone 1 71 - 1 - ?HB3 LEU 73 - HE21 GLN 64 lone 1 71 - 1 - Peak 919 from n15no.peaks (1.28, 7.65, 110.83 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.87: QG2 THR 56 + HE21 GLN 364 OK 58 100 - 58 - 1772=18, 1770/1.7=18, 2.1/2118=10, ~184=6...(14) QG2 THR 56 + HE21 GLN 64 OK 58 100 - 58 - 1770/1.7=18, 1772=18, 2.1/2118=9, ~184=6...(15) HB2 LEU 73 + HE21 GLN 364 OK 16 71 - 23 - 1.8/920=10, ~929=7, 928/1.7=4 HB2 LEU 73 + HE21 GLN 64 OK 16 71 - 22 - 1.8/920=10, ~929=7, 928/1.7=4 ?HB3 LEU 73 - HE21 GLN 364 lone 6 90 - 6 - 928/1.7=1 ?HB3 LEU 73 - HE21 GLN 64 lone 6 90 - 6 - 928/1.7=1 HG3 GLN 91 - HE21 GLN 364 lone 5 100 - 5 - HG3 GLN 91 - HE21 GLN 64 lone 4 100 - 4 - Peak 920 from n15no.peaks (1.02, 7.65, 110.83 ppm; 5.08 A): 4 out of 6 assignments used, quality = 0.86: ?HB3 LEU 73 + HE21 GLN 364 OK 49 100 - 49 - 2327/3.5=20, 2328/4.6=16, 929/1.7=14, 2378/8.2=4...(7) ?HB3 LEU 73 + HE21 GLN 64 OK 47 100 - 48 - 2327/3.5=19, 2328/4.6=16, 929/1.7=14, 2378/7.8=4...(7) QD1 LEU 68 + HE21 GLN 364 OK 27 73 - 37 - 929/1.7=8, 2512=7, 2497/3.5=4, 2499/3.5=4...(11) QD1 LEU 68 + HE21 GLN 64 OK 27 73 - 37 - 929/1.7=7, 2512=7, 2497/3.5=4, 2378/7.8=4...(11) QD2 LEU 87 - HE21 GLN 364 lone 5 73 - 7 - 2328/4.6=3, 2327/3.5=3 QD2 LEU 87 - HE21 GLN 64 lone 5 73 - 6 - 2328/4.6=3, 2327/3.5=2 Peak 921 from n15no.peaks (2.73, 6.87, 110.81 ppm; 3.68 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 64 + HE22 GLN 64 OK 100 100 - 100 - 3.5=100 HG2 GLN 64 + HE22 GLN 364 OK 67 100 - 67 - 2336=13, 2337/1.7=12, 1.8/2353=12, 2333/3.5=10...(18) QB PRO 40 - HE22 GLN 364 OK 13 99 - 13 - 2.2/1565=5, 912/1.7=2 QB PRO 40 - HE22 GLN 64 OK 12 99 - 12 - 2.2/1565=5, 912/1.7=2 HA ARG 44 - HE22 GLN 364 lone 9 100 - 9 - 1846/1.7=2, 2325/3.5=1, 162/4.6=1 HG2 GLN 71 - HE22 GLN 364 poor 9 73 - 13 - 912/1.7=2, 162/4.6=1, 2325/3.5=1, 1.8/922=1 HA ARG 44 - HE22 GLN 64 lone 8 100 - 8 - 1846/1.7=2 HG2 GLN 71 - HE22 GLN 64 poor 8 73 - 11 - 912/1.7=1, 162/4.6=1, 1.8/922=1, 2325/3.5=1 HB3 ASP 120 - HE22 GLN 364 lone 4 97 - 4 - 912/1.7=1 HB3 ASP 120 - HE22 GLN 64 lone 4 97 - 4 - Peak 922 from n15no.peaks (2.47, 6.87, 110.81 ppm; 3.87 A): 2 out of 12 assignments used, quality = 0.99: HG3 GLN 64 + HE22 GLN 64 OK 97 97 - 100 - 3.5=100 HG3 GLN 64 + HE22 GLN 364 OK 68 97 - 71 - 2353=15, 3627/1.7=13, 1.8/2336=13, 2333/3.5=10...(17) HG3 GLN 71 - HE22 GLN 364 poor 9 78 - 11 - 2613/3.5=2, 1.8/921=2, 913/1.7=1, ~912=1...(6) QB GLU 90 - HE22 GLN 364 lone 9 100 - 9 - 913/1.7=1, 376/4.6=1, 2333/3.5=1, 2324/4.6=1 HG2 GLU 113 - HE22 GLN 364 lone 9 99 - 9 - 3841/7.5=2, 913/1.7=1 HG3 GLN 59 - HE22 GLN 364 poor 8 78 - 10 - 8.6/2237=1, 913/1.7=1, 8.0/1565=1 HG3 GLN 59 - HE22 GLN 64 poor 8 78 - 10 - 8.6/2237=1, 913/1.7=1, 8.0/1565=1 HG3 GLN 71 - HE22 GLN 64 lone 8 78 - 10 - 2613/3.5=2, 1.8/921=1, 913/1.7=1 QB GLU 90 - HE22 GLN 64 lone 8 100 - 8 - 913/1.7=1, 376/4.6=1, 2333/3.5=1, 2324/4.6=1 HG2 GLU 113 - HE22 GLN 64 lone 7 99 - 7 - 3841/8.2=1, 913/1.7=1 QG GLN 82 - HE22 GLN 364 lone 1 68 - 1 - QG GLN 82 - HE22 GLN 64 lone 1 68 - 1 - Peak 923 from n15no.peaks (2.38, 6.87, 110.81 ppm; 3.84 A): 6 out of 18 assignments used, quality = 0.75: HG3 GLU 60 + HE22 GLN 364 OK 28 81 - 35 - 914/1.7=9, ~2242=8, 2237=7, ~916=3...(10) HG3 GLU 60 + HE22 GLN 64 OK 28 81 - 34 - 914/1.7=9, ~2242=8, 2237=7, ~916=3...(10) HG2 GLU 67 + HE22 GLN 364 OK 23 100 - 23 - 914/1.7=5, 2455/3.5=4, 2478/6.7=3, 2454/5.2=3...(8) HG2 GLU 67 + HE22 GLN 64 OK 21 100 - 21 - 914/1.7=5, 2455/3.5=3, 2478/6.7=3, 2454/5.8=2...(8) HB2 PRO 58 + HE22 GLN 364 OK 11 87 - 13 - 2.3/1565=5, 914/1.7=2, 8.8/1770=2 HB2 PRO 58 + HE22 GLN 64 OK 11 87 - 12 - 2.3/1565=5, 914/1.7=2, 8.8/1770=2 HG2 GLN 101 - HE22 GLN 364 lone 8 100 - 8 - 914/1.7=2, 3505/3348=1, 3505/3348=1 HG2 GLN 101 - HE22 GLN 64 lone 8 100 - 8 - 914/1.7=2, 3505/3348=1, 3505/3348=1 HB2 PRO 98 - HE22 GLN 364 lone 6 73 - 9 - 7.2/3430=3, 2.3/394=1 HB2 PRO 98 - HE22 GLN 64 lone 6 73 - 8 - 7.2/3430=3, 2.3/394=1 HG2 GLU 114 - HE22 GLN 364 lone 2 92 - 2 - HG2 GLU 114 - HE22 GLN 64 lone 2 92 - 2 - HG2 GLU 76 - HE22 GLN 364 lone 1 96 - 1 - HG2 GLU 76 - HE22 GLN 64 lone 1 96 - 1 - QG GLN 105 - HE22 GLN 364 lone 1 71 - 1 - QG GLN 105 - HE22 GLN 64 lone 1 71 - 1 - HG2 GLU 85 - HE22 GLN 364 lone 1 92 - 1 - HG2 GLU 85 - HE22 GLN 64 lone 1 92 - 1 - Peak 924 from n15no.peaks (2.14, 6.87, 110.81 ppm; 4.35 A): 2 out of 26 assignments used, quality = 0.98: HB3 GLN 64 + HE22 GLN 64 OK 91 100 - 91 - 4.6=83, 2335/3.5=14, ~912=11, 915/1.7=8...(11) HB3 GLN 64 + HE22 GLN 364 OK 73 100 - 73 - 3.0/2353=12, 3.0/2336=12, 2335/3.5=10, ~3627=8...(18) HB2 GLU 60 - HE22 GLN 364 OK 42 97 - 44 - 3.0/2237=9, ~2242=8, ~2238=7, ~916=6...(10) HB2 GLU 60 - HE22 GLN 64 OK 42 97 - 43 - 3.0/2237=9, ~2242=8, ~2238=7, ~916=6...(9) QB GLU 67 - HE22 GLN 364 OK 26 92 - 29 - 2.5/923=6, ~914=4, 7.8/2435=4, 7.8/2433=4...(10) QB GLU 67 - HE22 GLN 64 OK 25 92 - 27 - 2.5/923=5, ~914=4, 7.8/2435=3, 7.8/2433=3...(10) QB GLN 71 - HE22 GLN 364 OK 19 100 - 19 - 1345/3.5=3, 7.9/929=2, 2335/3.5=2, 2323/4.6=2...(9) QB GLN 71 - HE22 GLN 64 OK 18 100 - 18 - 1345/3.5=2, 7.9/929=2, 2335/3.5=2, 2323/4.6=2...(7) HB2 LEU 68 - HE22 GLN 364 OK 15 68 - 22 - 3.1/929=5, ~2512=4, ~920=3, 3.0/925=2...(9) HB2 LEU 68 - HE22 GLN 64 OK 14 68 - 21 - 3.1/929=5, ~2512=4, ~920=3, 3.0/925=2...(9) QG GLU 53 - HE22 GLN 364 OK 12 90 - 14 - 8.1/927=2, 2078/1770=2, 2078/1770=2, 915/1.7=1 QB GLN 59 - HE22 GLN 364 OK 12 65 - 19 - 6.7/2237=4, 6.5/1565=3, 5.8/925=2, 2.5/922=1...(9) QG GLU 53 - HE22 GLN 64 OK 12 90 - 13 - 8.1/927=2, 2078/1770=2, 2078/1770=2, 915/1.7=1 QB GLN 59 - HE22 GLN 64 OK 12 65 - 18 - 6.7/2237=4, 6.5/1565=3, 5.8/925=2, 2.5/922=1...(8) QG GLU 90 - HE22 GLN 364 OK 10 100 - 10 - 3201/3.5=2, 2.1/922=2, ~913=1 HG3 PRO 40 - HE22 GLN 364 OK 10 68 - 15 - 1.8/1565=8, 2.2/921=2, ~912=1 HG3 PRO 40 - HE22 GLN 64 poor 10 68 - 14 - 1.8/1565=8, 2.2/921=2, ~912=1 HB2 LEU 118 - HE22 GLN 364 poor 10 90 - 10 - 1.8/927=2, ~3911=2, ~918=2, 915/1.7=1 QG GLU 90 - HE22 GLN 64 lone 10 100 - 9 - 3201/3.5=2, 2.1/922=1 HB2 LEU 118 - HE22 GLN 64 lone 9 90 - 10 - 1.8/927=2, ~3911=2, ~918=2 HG3 MET 83 - HE22 GLN 364 lone 3 95 - 3 - QB GLU 114 - HE22 GLN 364 lone 3 76 - 4 - QB GLU 114 - HE22 GLN 64 lone 3 76 - 4 - HG3 MET 83 - HE22 GLN 64 lone 3 95 - 3 - QB GLU 85 - HE22 GLN 364 lone 2 93 - 2 - QB GLU 85 - HE22 GLN 64 lone 2 93 - 2 - Peak 925 from n15no.peaks (2.03, 6.87, 110.81 ppm; 4.44 A): 10 out of 24 assignments used, quality = 0.90: HB3 GLU 60 + HE22 GLN 364 OK 31 76 - 41 - 3.0/2237=9, ~2242=8, ~2238=7, ~914=6...(11) HB3 GLU 60 + HE22 GLN 64 OK 31 76 - 40 - 3.0/2237=9, ~2242=8, ~2238=7, ~914=6...(11) HB3 PRO 97 + HE22 GLN 364 OK 23 99 - 23 - 2.3/3430=13, 7.2/3348=4, 6.6/926=2, 916/1.7=2 HB3 PRO 97 + HE22 GLN 64 OK 22 99 - 22 - 2.3/3430=12, 7.2/3348=4, 6.6/926=2, 916/1.7=1 HG LEU 68 + HE22 GLN 364 OK 18 96 - 19 - 2.1/929=6, ~2512=5, ~920=4, ~2533=2 HG LEU 68 + HE22 GLN 64 OK 18 96 - 19 - 2.1/929=5, ~2512=5, ~920=4, ~2533=2 QB GLU 54 + HE22 GLN 364 OK 17 97 - 17 - 5.1/927=5, 7.2/1770=5, 4.8/184=3, 916/1.7=2 QB GLU 54 + HE22 GLN 64 OK 16 97 - 17 - 5.1/927=5, 7.2/1770=5, 4.8/184=3, 916/1.7=2 QB GLU 99 + HE22 GLN 364 OK 12 87 - 14 - 7.4/3430=4, 2.1/2237=3, ~2238=2, 2.5/394=2 QB GLU 99 + HE22 GLN 64 OK 12 87 - 14 - 7.4/3430=4, 2.1/2237=3, ~2238=2, 2.5/394=2 HG3 GLN 101 - HE22 GLN 364 lone 6 71 - 8 - 1.8/923=2, ~914=1, 5.9/927=1 HG3 GLN 101 - HE22 GLN 64 lone 6 71 - 8 - 1.8/923=2, ~914=1, 5.9/927=1 HB2 GLN 101 - HE22 GLN 364 lone 5 60 - 9 - 2.9/923=2, 5.8/927=1, ~914=1 HB2 GLN 101 - HE22 GLN 64 lone 5 60 - 9 - 2.9/923=2, 5.8/927=1, ~914=1 HB2 GLU 113 - HE22 GLN 364 lone 4 97 - 5 - 3.0/922=1 HB2 GLU 41 - HE22 GLN 364 lone 4 73 - 5 - 7.4/1565=2, 5.6/927=1, 5.8/921=1 HB2 GLU 113 - HE22 GLN 64 lone 4 97 - 4 - 3.0/922=1 HB2 GLU 41 - HE22 GLN 64 lone 4 73 - 5 - 7.4/1565=2, 5.6/927=1 QG PRO 38 - HE22 GLN 364 lone 2 87 - 2 - QG PRO 38 - HE22 GLN 64 lone 2 87 - 2 - HB2 GLU 81 - HE22 GLN 364 lone 1 93 - 1 - HB2 GLU 81 - HE22 GLN 64 lone 1 93 - 1 - QB GLN 82 - HE22 GLN 364 lone 1 60 - 1 - QB GLN 82 - HE22 GLN 64 lone 1 60 - 1 - Peak 926 from n15no.peaks (1.55, 6.87, 110.81 ppm; 4.82 A): 6 out of 18 assignments used, quality = 0.94: QB ALA 63 + HE22 GLN 64 OK 54 100 - 54 - 8.2=20, 911/6.8=9, 917/1.7=9, 2321/3.5=9...(10) QB ALA 63 + HE22 GLN 364 OK 53 100 - 53 - 2321/3.5=9, 917/1.7=9, 3.6/388=7, 6.6/2353=6...(15) HB2 LEU 96 + HE22 GLN 364 OK 33 100 - 33 - 3.2/3348=14, 6.5/3430=6, 917/1.7=4, 910/3348=3...(7) HB2 LEU 96 + HE22 GLN 64 OK 33 100 - 33 - 3.2/3348=14, 6.5/3430=6, 917/1.7=4, 910/3348=3...(7) HB3 LEU 122 + HE22 GLN 364 OK 19 83 - 23 - 917/1.7=4, 2326/3.5=2, ~3984=2, ~3986=2...(10) HB3 LEU 122 + HE22 GLN 64 OK 18 83 - 22 - 917/1.7=4, ~3984=2, ~3986=2, 2326/3.5=2...(10) HG12 ILE 100 - HE22 GLN 364 poor 8 63 - 12 - 3469/3348=2, 3469/3348=2, 7.4/2237=1, 3386/3430=1 HG12 ILE 100 - HE22 GLN 64 poor 8 63 - 12 - 3469/3348=2, 3469/3348=2, 7.4/2237=1, 3386/3430=1 QB ALA 117 - HE22 GLN 364 lone 5 65 - 7 - 5.5/927=1, 917/1.7=1 QB ALA 117 - HE22 GLN 64 lone 5 65 - 7 - 5.5/927=1 HG3 ARG 70 - HE22 GLN 364 lone 4 81 - 5 - HG3 ARG 70 - HE22 GLN 64 lone 4 81 - 4 - HB3 ARG 78 - HE22 GLN 364 lone 3 81 - 4 - HB3 ARG 78 - HE22 GLN 64 lone 3 81 - 4 - QG ARG 108 - HE22 GLN 364 lone 2 81 - 2 - QG ARG 108 - HE22 GLN 64 lone 2 81 - 2 - ?HB3 LEU 73 - HE22 GLN 364 lone 1 56 - 1 - ?HB3 LEU 73 - HE22 GLN 64 lone 1 56 - 1 - Peak 927 from n15no.peaks (1.45, 6.87, 110.81 ppm; 4.99 A): 4 out of 10 assignments used, quality = 0.67: QB ALA 55 + HE22 GLN 364 OK 36 95 - 38 - 918/1.7=11, 5.5/1770=10, 2.1/184=5, 5.8/184=4...(9) QB ALA 55 + HE22 GLN 64 OK 35 95 - 37 - 918/1.7=11, 5.5/1770=10, 2.1/184=5, 5.8/184=4...(9) QB ALA 102 + HE22 GLN 364 OK 11 100 - 11 - 918/1.7=4, 2.1/394=2, ~396=1, 5.9/923=1 QB ALA 102 + HE22 GLN 64 OK 10 100 - 10 - 918/1.7=4, 2.1/394=2, ~396=1, 5.9/923=1 QB ALA 42 - HE22 GLN 364 lone 9 100 - 9 - 7.9/1565=3, 918/1.7=2 HB3 LEU 118 - HE22 GLN 364 poor 9 83 - 10 - 918/1.7=3, ~3911=3 HB3 LEU 118 - HE22 GLN 64 lone 8 83 - 10 - 918/1.7=3, ~3911=2 QB ALA 42 - HE22 GLN 64 lone 8 100 - 8 - 7.9/1565=3, 918/1.7=2 ?HB3 LEU 73 - HE22 GLN 364 lone 1 70 - 1 - ?HB3 LEU 73 - HE22 GLN 64 lone 1 70 - 1 - Peak 928 from n15no.peaks (1.28, 6.87, 110.81 ppm; 4.48 A): 4 out of 8 assignments used, quality = 0.90: QG2 THR 56 + HE22 GLN 364 OK 62 100 - 62 - 1772/1.7=22, 1770=22, 2.1/184=8, ~2118=7...(14) QG2 THR 56 + HE22 GLN 64 OK 62 100 - 62 - 1772/1.7=22, 1770=22, 2.1/184=8, ~2118=7...(14) HB2 LEU 73 + HE22 GLN 364 OK 16 71 - 22 - 1.8/929=9, ~920=7, 919/1.7=4 HB2 LEU 73 + HE22 GLN 64 OK 15 71 - 22 - 1.8/929=9, ~920=7, 919/1.7=4 ?HB3 LEU 73 - HE22 GLN 364 lone 4 90 - 5 - 919/1.7=2 ?HB3 LEU 73 - HE22 GLN 64 lone 4 90 - 5 - 919/1.7=2 HG3 GLN 91 - HE22 GLN 364 lone 4 100 - 4 - 919/1.7=1 HG3 GLN 91 - HE22 GLN 64 lone 4 100 - 4 - 919/1.7=1 Peak 929 from n15no.peaks (1.03, 6.87, 110.81 ppm; 5.27 A): 4 out of 4 assignments used, quality = 0.88: ?HB3 LEU 73 + HE22 GLN 364 OK 50 100 - 50 - 2327/3.5=20, 2328/4.6=16, 920/1.7=15, 2378/8.2=4...(7) ?HB3 LEU 73 + HE22 GLN 64 OK 49 100 - 49 - 2327/3.5=19, 2328/4.6=16, 920/1.7=14, 2378/7.8=4...(7) QD1 LEU 68 + HE22 GLN 364 OK 33 89 - 37 - 2512/1.7=8, 2497/3.5=5, 2499/3.5=5, 2378/8.2=4...(11) QD1 LEU 68 + HE22 GLN 64 OK 33 89 - 37 - 2512/1.7=8, 2497/3.5=5, 2499/3.5=5, 2378/7.8=5...(11) Peak 930 from n15no.peaks (1.95, 8.63, 120.45 ppm; 3.44 A): 2 out of 26 assignments used, quality = 0.94: HB2 LEU 65 + H LEU 65 OK 80 99 - 81 - 4.0=64, 1.8/933=12, 3.1/937=8, 3.1/2400=7...(15) HB2 LEU 65 + H LEU 365 OK 67 99 - 68 - 2384=10, 1.8/933=10, 3.1/937=8, 3.1/2400=6...(29) HB2 LEU 93 - H LEU 365 poor 8 78 - 11 - 4.0/201=2, 1.8/933=1, 176/4.0=1, 164/3.0=1 HB2 LEU 93 - H LEU 65 poor 8 78 - 10 - 4.0/201=2, 176/4.0=1, 164/3.0=1, 1.8/933=1 QB ARG 70 - H LEU 365 lone 5 68 - 8 - 3.3/2600=1, 3.3/2598=1 QB ARG 70 - H LEU 65 lone 5 68 - 7 - 3.3/2600=1, 3.3/2598=1 HG LEU 118 - H LEU 365 lone 4 87 - 5 - HG LEU 118 - H LEU 65 lone 4 87 - 5 - QB ARG 46 - H LEU 365 lone 4 63 - 6 - QB ARG 46 - H LEU 65 lone 4 63 - 6 - HG LEU 122 - H LEU 365 lone 3 87 - 4 - HG LEU 122 - H LEU 65 lone 3 87 - 4 - HB2 GLU 53 - H LEU 365 lone 2 81 - 2 - HB3 GLU 81 - H LEU 365 lone 2 95 - 2 - HB3 GLU 81 - H LEU 65 lone 2 95 - 2 - HB2 GLU 53 - H LEU 65 lone 2 81 - 2 - HB3 GLN 101 - H LEU 365 lone 2 100 - 2 - HB3 GLN 101 - H LEU 65 lone 1 100 - 1 - QB ARG 123 - H LEU 365 lone 1 81 - 2 - QB ARG 123 - H LEU 65 lone 1 81 - 2 - HB VAL 104 - H LEU 365 lone 1 95 - 1 - HB VAL 104 - H LEU 65 lone 1 95 - 1 - HB3 GLU 125 - H LEU 365 lone 1 89 - 1 - HB3 GLU 125 - H LEU 65 lone 1 89 - 1 - HB3 PRO 126 - H LEU 365 lone 0 60 - 0 - HB3 PRO 126 - H LEU 65 lone 0 60 - 0 - Peak 931 from n15no.peaks (2.29, 8.63, 120.45 ppm; 3.62 A): 4 out of 28 assignments used, quality = 0.91: HB2 GLN 64 + H LEU 65 OK 70 97 - 72 - 4.6=49, 1.8/2348=10, 3.0/2352=8, 3.0/2340=7...(15) HB2 GLN 64 + H LEU 365 OK 60 97 - 62 - 2344=11, 1.8/2348=8, 3.0/2352=8, 3.0/2346=7...(21) HB2 LEU 89 + H LEU 365 OK 13 65 - 19 - 1.8/933=3, 2.9/206=2, 4.6/202=2, 3.1/936=2...(7) HB2 LEU 89 + H LEU 65 OK 12 65 - 18 - 1.8/933=3, 2.9/206=2, 4.6/202=2, 3.1/936=2...(7) HG2 PRO 97 - H LEU 365 lone 9 98 - 9 - 3430/6.7=4 HG2 PRO 97 - H LEU 65 lone 8 98 - 8 - 3430/6.7=3 HB VAL 119 - H LEU 365 lone 7 76 - 10 - 2.1/935=2, 3960/3.0=2, ~1759=2, ~3959=1 HB VAL 119 - H LEU 65 lone 7 76 - 9 - 2.1/935=2, 3960/3.0=2, ~1759=1, ~3959=1 HG2 PRO 40 - H LEU 365 lone 3 68 - 5 - 1565/6.7=1 HG2 PRO 40 - H LEU 65 lone 3 68 - 4 - 1565/6.7=1 QB GLN 107 - H LEU 365 lone 2 99 - 2 - HB VAL 88 - H LEU 365 lone 2 57 - 4 - QB GLN 107 - H LEU 65 lone 2 99 - 2 - HB VAL 88 - H LEU 65 lone 2 57 - 4 - HB2 PRO 38 - H LEU 365 lone 2 68 - 3 - HB2 PRO 38 - H LEU 65 lone 2 68 - 3 - HG3 GLU 114 - H LEU 365 lone 1 76 - 2 - HG3 GLU 114 - H LEU 65 lone 1 76 - 2 - QG GLU 54 - H LEU 365 lone 1 60 - 2 - QG GLU 54 - H LEU 65 lone 1 60 - 2 - QG GLU 125 - H LEU 365 lone 1 97 - 1 - QG GLU 125 - H LEU 65 lone 1 97 - 1 - HG3 GLU 76 - H LEU 65 lone 1 98 - 1 - HG3 GLU 76 - H LEU 365 lone 1 98 - 1 - HB2 PRO 126 - H LEU 365 lone 0 85 - 1 - HB2 PRO 126 - H LEU 65 lone 0 85 - 1 - HG2 GLU 41 - H LEU 365 lone 0 76 - 0 - HG2 GLU 41 - H LEU 65 lone 0 76 - 0 - Peak 932 from n15no.peaks (2.14, 8.63, 120.45 ppm; 3.62 A): 3 out of 22 assignments used, quality = 0.93: HB3 GLN 64 + H LEU 65 OK 75 100 - 75 - 4.6=49, 1.8/931=12, 3.0/2352=8, 1340/3.6=8...(17) HB3 GLN 64 + H LEU 365 OK 63 100 - 63 - 2348=11, 1.8/931=10, 3.0/2352=8, 3.0/2346=7...(23) QB GLU 67 + H LEU 65 OK 24 78 - 30 - 8.4=8, 2.5/2478=6, 5.5/203=2, 7.9/930=2...(12) QB GLU 67 - H LEU 365 OK 22 78 - 28 - 2.5/2478=6, 2348=3, 5.5/203=2, 7.9/930=2...(13) HB2 LEU 68 - H LEU 365 OK 15 85 - 18 - 3.1/2535=3, ~2378=3, ~2485=2, 7.6/2478=2 HB2 LEU 68 - H LEU 65 OK 15 85 - 17 - 3.1/2535=3, ~2378=3, ~2485=2, 7.6/2478=2 QB GLN 71 - H LEU 365 OK 14 100 - 14 - 2348=2, 2.5/939=2, 2323/4.2=1, 1345/5.0=1 QB GLN 71 - H LEU 65 OK 13 100 - 13 - 2348=2, 2.5/939=2, 2323/4.6=1, 1340/3.6=1 HB2 GLU 60 - H LEU 365 poor 9 87 - 10 - 6.0/3665=2, 2348=1 QG GLU 90 - H LEU 365 lone 9 100 - 9 - 4.4/202=2, 3201/5.0=1 HB2 GLU 60 - H LEU 65 lone 9 87 - 10 - 6.0/3665=2 QG GLU 90 - H LEU 65 lone 8 100 - 8 - 4.4/202=2 QG GLU 53 - H LEU 365 lone 6 98 - 6 - QG GLU 53 - H LEU 65 lone 5 98 - 6 - HG3 MET 83 - H LEU 365 lone 4 99 - 4 - HB2 LEU 118 - H LEU 365 lone 4 76 - 5 - HG3 MET 83 - H LEU 65 lone 4 99 - 4 - HB2 LEU 118 - H LEU 65 lone 4 76 - 5 - QB GLU 85 - H LEU 365 lone 2 81 - 3 - QB GLU 85 - H LEU 65 lone 2 81 - 3 - QB GLU 114 - H LEU 365 lone 2 57 - 3 - QB GLU 114 - H LEU 65 lone 2 57 - 3 - Peak 933 from n15no.peaks (1.35, 8.63, 120.45 ppm; 3.72 A): 2 out of 10 assignments used, quality = 0.98: HB3 LEU 65 + H LEU 65 OK 91 100 - 91 - 4.0=80, 1.8/930=15, 3.1/937=10, 3.1/2400=8...(17) HB3 LEU 65 + H LEU 365 OK 76 100 - 76 - 2382=13, 1.8/930=13, 3.1/937=10, 3.1/2400=8...(31) HB3 LEU 89 - H LEU 365 OK 22 87 - 25 - 165/3.0=3, 2.9/206=3, 1.8/931=2, 171/4.0=2...(11) HB3 LEU 89 - H LEU 65 OK 21 87 - 24 - 165/3.0=3, 2.9/206=3, 1.8/931=2, 171/4.0=2...(11) HB3 LEU 93 - H LEU 365 OK 12 87 - 13 - 4.0/201=2, 171/4.0=2, 1.8/930=2, 165/3.0=2...(7) HB3 LEU 93 - H LEU 65 OK 11 87 - 13 - 4.0/201=2, 171/4.0=2, 1.8/930=2, 165/3.0=2...(7) HB3 LEU 86 - H LEU 365 lone 7 95 - 8 - 165/3.0=1, 943/4.6=1 HB3 LEU 86 - H LEU 65 lone 7 95 - 8 - 165/3.0=1 ?HB3 LEU 73 - H LEU 365 lone 2 83 - 3 - ?HB3 LEU 73 - H LEU 65 lone 2 83 - 2 - Peak 934 from n15no.peaks (1.55, 8.63, 120.45 ppm; 4.10 A): 2 out of 18 assignments used, quality = 0.91: QB ALA 63 + H LEU 65 OK 71 100 - 71 - 6.2=28, 911/4.6=13, 2.9/202=7, 2.1/205=6...(24) QB ALA 63 + H LEU 365 OK 68 100 - 68 - 1698=9, 3.6/201=7, 911/4.6=7, 2.9/202=7...(29) HB2 LEU 96 - H LEU 365 lone 8 100 - 8 - 926/6.7=1, 917/6.7=1 HB2 LEU 96 - H LEU 65 lone 8 100 - 8 - 926/6.7=1, 917/6.7=1 HB3 LEU 122 - H LEU 365 lone 8 83 - 10 - 3.0/207=2, 2326/5.0=1 HG3 ARG 70 - H LEU 65 lone 8 81 - 10 - 3.0/2600=2, 3.0/2598=2, 2572/4.9=1 HG3 ARG 70 - H LEU 365 lone 8 81 - 10 - 3.0/2600=2, 3.0/2598=2, 2572/4.7=1 HB3 LEU 122 - H LEU 65 lone 8 83 - 9 - 3.0/207=2, 2326/5.5=1 QB ALA 117 - H LEU 365 lone 5 65 - 8 - 2.9/202=2 QB ALA 117 - H LEU 65 lone 5 65 - 8 - 2.9/202=1 QG ARG 108 - H LEU 365 lone 3 81 - 3 - 3.4/3665=1 QG ARG 108 - H LEU 65 lone 3 81 - 3 - 3.4/3665=1 HG12 ILE 100 - H LEU 365 lone 2 63 - 4 - HG12 ILE 100 - H LEU 65 lone 2 63 - 4 - HB3 ARG 78 - H LEU 365 lone 2 81 - 2 - HB3 ARG 78 - H LEU 65 lone 2 81 - 2 - ?HB3 LEU 73 - H LEU 365 lone 1 56 - 1 - ?HB3 LEU 73 - H LEU 65 lone 1 56 - 1 - Peak 935 from n15no.peaks (0.97, 8.63, 120.45 ppm; 3.51 A): 4 out of 10 assignments used, quality = 0.95: HG LEU 65 + H LEU 365 OK 69 100 - 69 - 2.1/937=11, 3.0/930=9, 2393=8, 2.1/2400=8...(28) HG LEU 65 + H LEU 65 OK 67 100 - 67 - 5.2=30, 2.1/937=11, 3.0/930=10, 3.0/933=9...(15) QD2 LEU 68 + H LEU 365 OK 31 99 - 31 - 2535=5, ~2378=4, 2505/4.0=4, ~2485=3...(11) QD2 LEU 68 + H LEU 65 OK 29 99 - 30 - 2535=5, ~2378=4, 2505/4.0=4, ~2485=3...(11) ?HB3 LEU 73 - H LEU 365 OK 21 100 - 21 - 2328/4.2=3, 2327/5.0=3, 1933/4.7=3, 166/3.0=2...(8) ?HB3 LEU 73 - H LEU 65 OK 20 100 - 20 - 2328/4.6=3, 1933/4.9=3, 2327/5.5=2, 166/3.0=2...(7) QG2 VAL 119 - H LEU 365 OK 13 99 - 13 - 1759/3.0=2, 3955/4.0=1, ~3959=1, 2.1/931=1 QG2 VAL 119 - H LEU 65 OK 13 99 - 13 - 1759/3.0=2, 3955/4.0=1, ~3959=1, 2.1/931=1 QD2 LEU 87 - H LEU 365 poor 9 73 - 12 - 2.1/936=1, 2362/4.7=1 QD2 LEU 87 - H LEU 65 poor 8 73 - 11 - 2.1/936=1 Peak 936 from n15no.peaks (0.76, 8.63, 120.45 ppm; 3.81 A): 2 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + H LEU 65 OK 80 100 - 81 - 4.9=48, 2.1/937=13, 3.1/930=12, 3.1/933=10...(19) QD1 LEU 65 + H LEU 365 OK 79 100 - 80 - 2400=13, 2.1/937=12, 3.1/930=10, 2.1/935=9...(33) QD2 LEU 89 - H LEU 365 OK 21 81 - 27 - 3.1/933=2, 167/3.0=2, 4.8/202=2, 4.0/206=2...(11) QD2 LEU 89 - H LEU 65 OK 20 81 - 25 - 3.1/933=2, 167/3.0=2, 4.8/202=2, 4.0/206=2...(11) ?HB3 LEU 73 - H LEU 365 OK 15 96 - 16 - 167/3.0=2, 946/4.6=2, 179/4.0=2, 2373/4.7=2...(6) ?HB3 LEU 73 - H LEU 65 OK 14 96 - 15 - 167/3.0=2, 946/4.5=2, 179/4.0=1, 2373/4.9=1...(6) QD1 LEU 87 - H LEU 365 OK 14 85 - 16 - 179/4.0=2, 167/3.0=1, 173/4.0=1, 946/4.6=1...(7) QD1 LEU 87 - H LEU 65 OK 13 85 - 15 - 179/4.0=1, 167/3.0=1, 173/4.0=1, 946/4.5=1...(7) QD1 LEU 84 - H LEU 365 OK 13 85 - 15 - 3027/4.6=3, 3027=2, 167/3.0=1, 179/4.0=1 QD1 LEU 84 - H LEU 65 OK 12 85 - 15 - 3027/4.5=3, 3027=2, 167/3.0=1 QD2 LEU 45 - H LEU 365 poor 6 60 - 11 - QD2 LEU 45 - H LEU 65 poor 6 60 - 10 - Peak 937 from n15no.peaks (0.59, 8.63, 120.45 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.97: QD2 LEU 65 + H LEU 65 OK 83 100 - 83 - 4.9=53, 168/3.0=14, 3.1/930=12, 3.1/933=11...(17) QD2 LEU 65 + H LEU 365 OK 81 100 - 82 - 2408=13, 168/3.0=12, 2.1/2400=10, 3.1/930=10...(30) HG2 ARG 44 - H LEU 365 OK 24 97 - 25 - 168/3.0=3, 174/4.0=3, 180/4.0=3, 2.9/938=3...(11) HG2 ARG 44 - H LEU 65 OK 23 97 - 24 - 168/3.0=3, 174/4.0=3, 180/4.0=3, 2.9/938=3...(10) ?HB3 LEU 73 - H LEU 365 lone 2 83 - 3 - ?HB3 LEU 73 - H LEU 65 lone 2 83 - 3 - Peak 938 from n15no.peaks (0.28, 8.63, 120.45 ppm; 5.06 A): 4 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + H LEU 365 OK 72 99 - 73 - 2315=17, 5.8/934=8, 2.1/2306=8, 4.8/202=7...(26) QD2 LEU 62 + H LEU 65 OK 69 99 - 69 - 2315=16, 5.8/934=8, 2.1/2306=7, 4.8/202=7...(22) QD1 LEU 73 + H LEU 365 OK 42 100 - 42 - 2367/4.0=5, 2366/4.0=5, 2374/4.7=5, 2361/4.7=5...(13) QD1 LEU 73 + H LEU 65 OK 41 100 - 41 - 2367/4.0=5, 2366/4.0=5, 2375/5.2=5, 2361/4.9=5...(11) HB3 ARG 44 - H LEU 365 OK 39 90 - 43 - 2374/4.7=5, 2.9/937=5, 2366/4.0=5, 2367/4.0=4...(16) HB3 ARG 44 - H LEU 65 OK 37 90 - 41 - 2.9/937=5, 2374/4.9=5, 2366/4.0=4, 2367/4.0=4...(14) ?HB3 LEU 73 - H LEU 365 lone 1 39 - 1 - ?HB3 LEU 73 - H LEU 65 lone 1 39 - 1 - Peak 939 from n15no.peaks (2.71, 8.63, 120.45 ppm; 4.44 A): 2 out of 10 assignments used, quality = 0.93: HG2 GLN 64 + H LEU 65 OK 75 90 - 83 - 5.5=53, 1.8/2352=16, 3.0/2344=14, 159/3.6=10...(19) HG2 GLN 64 + H LEU 365 OK 71 90 - 78 - 1.8/2352=14, 2340=14, 3.0/2344=11, 159/3.6=9...(25) HG2 GLN 71 - H LEU 365 OK 20 100 - 20 - 2614/6.2=4, 2611/4.2=2, 162/4.2=2, 2.5/932=2...(7) HA ARG 44 - H LEU 365 OK 19 76 - 25 - 3.0/938=3, 3.9/937=3, 1154/4.7=2, 907/4.6=2...(10) HG2 GLN 71 - H LEU 65 OK 18 100 - 18 - 2614/6.2=3, 2611/4.6=2, 2.5/932=2, 159/3.6=2...(6) HA ARG 44 - H LEU 65 OK 18 76 - 24 - 3.0/938=3, 3.9/937=3, 1154/4.9=2, 907/4.6=2...(9) HB3 ASP 120 - H LEU 65 lone 7 98 - 7 - HB3 ASP 120 - H LEU 365 lone 7 98 - 7 - QB PRO 40 - H LEU 365 lone 5 68 - 8 - 162/4.2=1 QB PRO 40 - H LEU 65 lone 5 68 - 7 - 162/4.6=1 Peak 940 from n15no.peaks (3.07, 8.68, 119.18 ppm; 4.07 A): 6 out of 10 assignments used, quality = 0.91: HD2 ARG 66 + H ARG 366 OK 65 87 - 75 - 3.3/2447=12, 2.5/2443=12, 1.8/2439=12, 2441=8...(26) HD2 ARG 66 + H ARG 66 OK 55 87 - 63 - 6.0=31, 3.3/941=15, 2.5/942=12, 1.8/2439=11...(9) HB3 PHE 92 + H ARG 366 OK 15 83 - 18 - 2360/4.9=3, 3233/4.9=3, 4.4/208=2, 3236/4.2=1...(8) HB3 PHE 92 + H ARG 66 OK 14 83 - 17 - 2360/5.0=3, 3233/5.0=2, 4.4/208=2, ~188=1...(8) HE2 LYS 80 + H ARG 366 OK 13 97 - 13 - 2868/3.1=2, 727/3.0=2, 4.8/941=1, ~2864=1 HE2 LYS 80 + H ARG 66 OK 12 97 - 13 - 2868/3.3=2, 727/3.0=2, 4.8/941=1, ~2864=1 HD2 ARG 78 - H ARG 66 lone 4 99 - 4 - HD2 ARG 78 - H ARG 366 lone 3 99 - 3 - HB2 CYS 49 - H ARG 366 lone 3 97 - 3 - 2360/4.9=1 HB2 CYS 49 - H ARG 66 lone 3 97 - 3 - 2360/5.0=1 Peak 941 from n15no.peaks (1.87, 8.68, 119.18 ppm; 2.94 A): 3 out of 14 assignments used, quality = 0.93: QB ARG 66 + H ARG 66 OK 79 98 - 81 - 3.3=72, 2.1/942=7, 4.0/210=7, 3.3/940=4...(9) QB ARG 66 + H ARG 366 OK 60 98 - 61 - 2447=11, 2.1/942=7, 4.0/210=7, 2.5/2445=6...(32) QB ALA 61 + H ARG 366 OK 10 76 - 13 - 1597/4.9=2, 3.6/208=2, 1668/4.7=2, 7.5/2319=2...(6) HB2 LYS 80 - H ARG 366 lone 10 100 - 10 - 182/3.0=1 HB2 LYS 80 - H ARG 66 lone 9 100 - 9 - 182/3.0=1 QB ALA 61 - H ARG 66 poor 9 76 - 12 - 1597/5.0=2, 3.6/208=2, 7.5/2319=1, 1668/4.6=1...(6) HG LEU 96 - H ARG 366 lone 5 100 - 5 - HG LEU 96 - H ARG 66 lone 5 100 - 5 - HB2 LEU 122 - H ARG 366 lone 4 78 - 6 - HB2 LEU 122 - H ARG 66 lone 4 78 - 6 - HB3 PRO 109 - H ARG 366 lone 1 90 - 1 - HB3 PRO 109 - H ARG 66 lone 1 90 - 1 - HB2 ARG 124 - H ARG 366 lone 0 65 - 0 - HB2 ARG 124 - H ARG 66 lone 0 65 - 0 - Peak 942 from n15no.peaks (1.58, 8.68, 119.18 ppm; 3.60 A): 2 out of 14 assignments used, quality = 0.94: QG ARG 66 + H ARG 66 OK 78 99 - 79 - 4.3=58, 2.1/941=17, 4.2/210=11, 2.5/940=8...(13) QG ARG 66 + H ARG 366 OK 73 99 - 74 - 2.1/2447=13, 2443=11, 4.2/210=10, 2.5/940=9...(29) HG12 ILE 100 - H ARG 366 OK 14 99 - 14 - 187/3.1=1, 3.2/945=1, 183/3.0=1, 953/4.7=1 HG12 ILE 100 - H ARG 66 OK 13 99 - 13 - 3.2/945=1, 187/3.3=1, 183/3.0=1, 953/4.6=1 HB3 LEU 122 - H ARG 366 lone 9 93 - 9 - 3999/3.1=2, 1.8/941=1 QG ARG 74 - H ARG 366 lone 8 100 - 8 - 6.4/948=1 HB3 LEU 122 - H ARG 66 lone 8 93 - 9 - 3999/3.3=2 QG ARG 74 - H ARG 66 lone 8 100 - 8 - 6.4/948=1 QB ALA 95 - H ARG 366 poor 7 60 - 12 - 1711/4.9=3, 1712/4.9=2, 3310/3.1=1 QB ALA 43 - H ARG 66 lone 7 68 - 10 - 1626/3.3=2, 1633/5.6=1 QB ALA 43 - H ARG 366 lone 7 68 - 10 - 1626/3.1=2, 1633/5.3=1, 1627/4.2=1 QB ALA 95 - H ARG 66 poor 6 60 - 11 - 1711/5.0=3, 1712/5.0=2, 3310/3.3=1 ?HB3 LEU 73 - H ARG 366 lone 0 51 - 1 - ?HB3 LEU 73 - H ARG 66 lone 0 51 - 1 - Peak 943 from n15no.peaks (1.35, 8.68, 119.18 ppm; 3.90 A): 3 out of 10 assignments used, quality = 0.95: HB3 LEU 65 + H ARG 66 OK 79 100 - 79 - 4.6=59, 3.1/947=9, 2382/4.5=8, 3.1/946=6...(19) HB3 LEU 65 + H ARG 366 OK 64 100 - 64 - 3.1/947=8, 165/3.6=7, 3.0/212=6, 176/4.2=6...(26) HB3 LEU 89 + H ARG 366 OK 27 87 - 31 - 5.7/3162=6, 5.7/2767=6, 2.9/212=3, 165/3.6=3...(11) HB3 LEU 89 - H ARG 66 OK 25 87 - 29 - 5.7/3162=6, 5.7/2767=6, 2.9/212=3, 165/3.6=3...(11) HB3 LEU 86 - H ARG 366 OK 15 95 - 16 - 8.1/3162=3, 8.1/2767=2, 954/4.7=1, 3.1/945=1 HB3 LEU 86 - H ARG 66 OK 14 95 - 15 - 8.1/3162=3, 8.1/2767=2, 954/4.6=1, 165/3.6=1 HB3 LEU 93 - H ARG 366 OK 11 87 - 13 - 4.0/208=2, 171/4.2=2, 165/3.6=1, 2357/4.9=1 HB3 LEU 93 - H ARG 66 OK 10 87 - 12 - 4.0/208=2, 171/4.6=2, 165/3.6=1, 2357/5.0=1 ?HB3 LEU 73 - H ARG 366 lone 2 83 - 3 - ?HB3 LEU 73 - H ARG 66 lone 2 83 - 2 - Peak 944 from n15no.peaks (1.11, 8.68, 119.18 ppm; 3.86 A): 6 out of 6 assignments used, quality = 0.92: QG2 VAL 88 + H ARG 366 OK 63 100 - 63 - 3162=20, 2.1/2767=15, 2425/3.1=10, 2429/3.0=10...(19) QG2 VAL 88 + H ARG 66 OK 62 100 - 62 - 3162=20, 2.1/2767=14, 2429/3.0=10, 2425/3.3=9...(19) ?HB3 LEU 73 + H ARG 366 OK 15 99 - 15 - 2429/3.0=4, 2425/3.1=4, 2411/4.1=3, 955/4.7=2 ?HB3 LEU 73 + H ARG 66 OK 14 99 - 14 - 2429/3.0=4, 2425/3.3=3, 2411/4.3=3, 955/4.6=2 QG1 VAL 119 + H ARG 366 OK 12 87 - 13 - 2425/3.1=2, 3959/3.6=2, 2429/3.0=2, 2411/4.1=2 QG1 VAL 119 + H ARG 66 OK 11 87 - 13 - 2425/3.3=2, 3959/3.6=2, 2429/3.0=2, 3953/4.3=2 Peak 945 from n15no.peaks (0.91, 8.68, 119.18 ppm; 3.88 A): 11 out of 18 assignments used, quality = 0.95: QG1 VAL 88 + H ARG 366 OK 60 98 - 62 - 2767=19, 2.1/3162=16, 3147/3.1=8, ~2425=6...(18) QG1 VAL 88 + H ARG 66 OK 59 98 - 60 - 2767=18, 2.1/3162=16, 3147/3.3=7, ~2429=5...(18) QG2 ILE 100 + H ARG 366 OK 16 90 - 18 - 1610/3162=2, 1610/3162=2, 2426/3.1=2, 3.2/942=2...(6) QG2 ILE 100 + H ARG 66 OK 16 90 - 17 - 1610/3162=2, 1610/3162=2, 3.2/942=2, 2426/3.3=2...(6) HB3 LEU 96 + H ARG 366 OK 11 100 - 11 - 909/3.1=1, 3.0/941=1 QD1 LEU 118 + H ARG 366 OK 11 90 - 12 - 2365/4.2=2, 2364/4.2=1, 3941/3.0=1 HB3 LEU 96 + H ARG 66 OK 11 100 - 11 - 909/3.3=1 QD1 LEU 93 + H ARG 366 OK 11 85 - 13 - 2365/4.2=3, 2364/4.2=2, 4.7/208=2, 3.1/943=1 QD2 LEU 86 + H ARG 366 OK 10 68 - 15 - 8.0/3162=3, 8.0/2767=2, 3.1/943=2, 2426/3.1=1 QD2 LEU 118 + H ARG 366 OK 10 100 - 10 - 2365/4.2=2, 2364/4.2=1, 3938/3.0=1 QD1 LEU 118 + H ARG 66 OK 10 90 - 11 - 2365/4.6=2, 2364/4.6=1, 3941/3.0=1 QD2 LEU 86 - H ARG 66 poor 10 68 - 15 - 8.0/3162=3, 8.0/2767=2, 3.1/943=2, 2426/3.3=1 QD1 LEU 93 - H ARG 66 poor 9 85 - 11 - 2365/4.6=3, 2364/4.6=2, 4.7/208=2, 3.1/943=1 QD2 LEU 118 - H ARG 66 lone 9 100 - 9 - 2365/4.6=1, 2364/4.6=1, 3938/3.0=1 QG1 VAL 77 - H ARG 366 lone 8 95 - 8 - 2767=2, 3147/3.1=1 QG1 VAL 77 - H ARG 66 lone 7 95 - 7 - 2767=2 ?HB3 LEU 73 - H ARG 366 lone 3 100 - 3 - ?HB3 LEU 73 - H ARG 66 lone 2 100 - 2 - Peak 946 from n15no.peaks (0.76, 8.68, 119.18 ppm; 4.17 A): 2 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + H ARG 66 OK 81 100 - 82 - 5.0=58, 2.1/947=13, 3.1/943=10, 2400/4.5=8...(17) QD1 LEU 65 + H ARG 366 OK 72 100 - 73 - 2.1/947=11, 3.1/943=8, 792/3.6=7, 2400/4.6=7...(27) QD2 LEU 89 - H ARG 366 OK 28 81 - 34 - 6.5/3162=6, 6.5/2767=5, 3.1/943=3, 4.0/212=3...(14) QD2 LEU 89 - H ARG 66 OK 26 81 - 33 - 6.5/3162=6, 6.5/2767=5, 3.1/943=3, 4.0/212=3...(14) QD1 LEU 87 - H ARG 366 OK 24 85 - 29 - 6.6/3162=6, 6.6/2767=5, 2427/3.1=2, 179/4.2=2...(12) QD1 LEU 87 - H ARG 66 OK 23 85 - 27 - 6.6/3162=6, 6.6/2767=5, 2427/3.3=2, 2431/3.0=2...(12) ?HB3 LEU 73 - H ARG 366 OK 19 96 - 20 - 2427/3.1=2, 167/3.6=2, 2431/3.0=2, 936/4.6=2...(10) QD1 LEU 84 - H ARG 366 OK 18 85 - 21 - 3027=6, 3027/4.6=2, 2427/3.1=2, 2431/3.0=1...(10) ?HB3 LEU 73 - H ARG 66 OK 18 96 - 18 - 2427/3.3=2, 167/3.6=2, 2431/3.0=2, 936/4.5=2...(10) QD1 LEU 84 - H ARG 66 OK 17 85 - 20 - 3027=6, 3027/4.5=2, 2427/3.3=1, 2431/3.0=1...(7) QD2 LEU 45 - H ARG 366 poor 6 60 - 11 - QD2 LEU 45 - H ARG 66 lone 6 60 - 10 - Peak 947 from n15no.peaks (0.60, 8.68, 119.18 ppm; 4.67 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 65 + H ARG 66 OK 94 100 - 94 - 5.0=81, 168/3.6=16, 3.1/943=12, 937/4.5=10...(21) QD2 LEU 65 + H ARG 366 OK 81 100 - 82 - 168/3.6=13, 937/4.6=10, 180/4.2=10, 3.1/943=10...(28) HG2 ARG 44 - H ARG 366 OK 25 100 - 25 - 174/4.2=4, 180/4.2=4, 168/3.6=4, 786/5.3=3...(6) HG2 ARG 44 - H ARG 66 OK 23 100 - 23 - 174/4.6=4, 180/4.6=4, 168/3.6=4, 786/5.6=3...(6) ?HB3 LEU 73 - H ARG 366 lone 3 83 - 3 - ?HB3 LEU 73 - H ARG 66 lone 3 83 - 3 - Peak 948 from n15no.peaks (0.27, 8.68, 119.18 ppm; 5.00 A): 4 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + H ARG 366 OK 56 93 - 60 - 6.2/2319=10, 2315/4.6=9, 2261/4.9=6, 2374/4.9=5...(22) QD2 LEU 62 + H ARG 66 OK 54 93 - 58 - 6.2/2319=10, 2315/4.5=9, 2261/5.0=5, 2374/5.0=5...(21) QD1 LEU 73 + H ARG 366 OK 42 98 - 43 - 2367/4.2=5, 2375/5.3=5, 2366/4.2=5, 2374/4.9=4...(18) QD1 LEU 73 + H ARG 66 OK 40 98 - 40 - 2367/4.6=4, 2375/5.6=4, 2366/4.6=4, 2374/5.0=4...(17) HB3 ARG 44 - H ARG 366 OK 24 76 - 32 - 2374/4.9=4, 2366/4.2=4, 2.9/947=4, 2367/4.2=4...(10) HB3 ARG 44 - H ARG 66 OK 22 76 - 29 - 2374/5.0=4, 2366/4.6=4, 2.9/947=4, 2367/4.6=3...(10) ?HB3 LEU 73 - H ARG 366 lone 1 38 - 1 - ?HB3 LEU 73 - H ARG 66 lone 1 38 - 1 - Peak 949 from n15no.peaks (3.11, 7.39, 119.79 ppm; 4.71 A): 4 out of 10 assignments used, quality = 0.95: HD2 ARG 66 + H GLU 67 OK 64 89 - 72 - 6.4=39, 3.3/952=15, 2.5/953=12, 6.0/210=11...(16) HD2 ARG 66 + H GLU 367 OK 57 89 - 65 - 3.3/952=11, 6.0/210=10, 2.5/953=9, 188/4.0=8...(20) HA CYS 69 + H GLU 367 OK 46 97 - 48 - 3.0/199=6, 5.8/217=6, 3.0/2549=4, 3.6/195=4...(20) HA CYS 69 + H GLU 67 OK 43 97 - 45 - 5.8/217=8, 3.0/199=6, 7.3/951=4, 3.0/2549=4...(17) HB2 PHE 92 - H GLU 367 OK 19 100 - 19 - 4.4/441=3, 3234/7.2=3, 4.0/425=2, 188/4.0=2...(7) HB2 PHE 92 - H GLU 67 OK 18 100 - 18 - 4.4/441=3, 3234/7.4=2, 4.0/425=2, 188/4.0=2...(6) HE2 LYS 80 - H GLU 367 OK 12 71 - 17 - 3.9/2890=4, 184/3.6=2, 188/4.0=2, 4.8/952=2...(7) HE2 LYS 80 - H GLU 67 OK 12 71 - 17 - 3.9/2890=4, 184/3.6=2, 188/4.0=2, 2416/4.2=1...(7) HB2 CYS 49 - H GLU 367 lone 3 71 - 4 - HB2 CYS 49 - H GLU 67 lone 3 71 - 4 - Peak 950 from n15no.peaks (2.38, 7.39, 119.79 ppm; 3.67 A): 2 out of 18 assignments used, quality = 0.88: HG2 GLU 67 + H GLU 67 OK 70 100 - 70 - 4.8=44, 2.5/951=12, 1.8/2468=12, 190/3.0=7...(12) HG2 GLU 67 + H GLU 367 OK 60 100 - 60 - 2472=13, 1.8/2468=9, 2.5/951=7, 1363/3.0=5...(23) HG3 GLU 60 - H GLU 367 poor 10 81 - 12 - 6.4/1668=2, 3.0/951=1, 6.8/2259=1, 4.2/2475=1 HG3 GLU 60 - H GLU 67 poor 10 81 - 12 - 6.4/1668=2, 3.0/951=1, 6.8/2259=1, 4.2/2475=1 HB2 PRO 58 - H GLU 367 lone 9 87 - 10 - 3.0/214=1, 3.0/111=1 HB2 PRO 58 - H GLU 67 lone 8 87 - 9 - 3.0/214=1, 3.0/111=1 HG2 GLN 101 - H GLU 367 lone 7 100 - 7 - HG2 GLN 101 - H GLU 67 lone 7 100 - 7 - HG2 GLU 85 - H GLU 367 lone 4 92 - 4 - HG2 GLU 85 - H GLU 67 lone 4 92 - 4 - HB2 PRO 98 - H GLU 367 lone 4 73 - 5 - HB2 PRO 98 - H GLU 67 lone 4 73 - 5 - HG2 GLU 114 - H GLU 367 lone 3 92 - 4 - HG2 GLU 114 - H GLU 67 lone 3 92 - 4 - QG GLN 105 - H GLU 367 lone 3 71 - 4 - QG GLN 105 - H GLU 67 lone 2 71 - 3 - HG2 GLU 76 - H GLU 367 lone 2 96 - 2 - HG2 GLU 76 - H GLU 67 lone 2 96 - 2 - Peak 951 from n15no.peaks (2.12, 7.39, 119.79 ppm; 2.90 A): 4 out of 32 assignments used, quality = 0.89: QB GLU 67 + H GLU 67 OK 74 100 - 74 - 3.4=62, 2.5/2472=7, 2.5/2468=6, 4.0/217=5...(11) QB GLU 67 + H GLU 367 OK 44 100 - 44 - 2479=6, 2.5/2472=6, 2.5/2468=5, 2.5/215=4...(18) HB3 GLN 64 + H GLU 367 OK 14 87 - 16 - 3.0/214=3, 2479=2, 8.2/210=2 HB3 GLN 64 + H GLU 67 OK 13 87 - 15 - 3.0/214=3, 8.2/210=2, 2479=2 HB2 GLU 60 - H GLU 67 lone 10 100 - 9 - 2479=1, 5.7/1668=1 HB2 GLU 60 - H GLU 367 lone 10 100 - 9 - 2479=1, 5.7/1668=1 QB GLN 71 - H GLU 367 poor 9 87 - 10 - ~2481=1 QB GLN 71 - H GLU 67 poor 9 87 - 10 - ~2481=1 QB GLN 59 - H GLU 367 lone 5 95 - 5 - QB GLN 59 - H GLU 67 lone 5 95 - 5 - HB2 LEU 118 - H GLU 67 lone 4 100 - 4 - HB2 LEU 118 - H GLU 367 lone 4 100 - 4 - QB GLU 85 - H GLU 367 lone 4 100 - 4 - QB GLU 85 - H GLU 67 lone 4 100 - 4 - QB GLU 114 - H GLU 367 lone 3 98 - 3 - QB GLU 114 - H GLU 67 lone 3 98 - 3 - QG GLU 90 - H GLU 367 lone 3 89 - 4 - 2.1/3205=1 QG GLU 90 - H GLU 67 lone 3 89 - 3 - HG3 PRO 98 - H GLU 367 lone 2 81 - 3 - HG3 PRO 98 - H GLU 67 lone 2 81 - 3 - HG3 PRO 40 - H GLU 367 lone 2 96 - 2 - HG3 PRO 40 - H GLU 67 lone 2 96 - 2 - HB2 PRO 112 - H GLU 367 lone 2 71 - 3 - HB2 PRO 112 - H GLU 67 lone 2 71 - 3 - QB GLN 105 - H GLU 367 lone 2 63 - 2 - HG3 PRO 97 - H GLU 367 lone 2 76 - 2 - QB GLN 105 - H GLU 67 lone 2 63 - 2 - HG3 PRO 97 - H GLU 67 lone 1 76 - 2 - HG2 PRO 109 - H GLU 367 lone 1 89 - 1 - HG2 PRO 109 - H GLU 67 lone 1 89 - 1 - HG3 MET 83 - H GLU 367 lone 1 65 - 1 - HG3 MET 83 - H GLU 67 lone 1 65 - 1 - Peak 952 from n15no.peaks (1.87, 7.39, 119.79 ppm; 3.33 A): 5 out of 14 assignments used, quality = 0.92: QB ARG 66 + H GLU 67 OK 74 98 - 75 - 4.0=57, 3.3/210=12, 2.1/953=7, 5.3/951=4...(16) QB ARG 66 + H GLU 367 OK 54 98 - 55 - 3.3/210=11, 2437=7, 182/3.6=6, 2447/4.7=6...(22) QB ALA 61 + H GLU 367 OK 16 76 - 21 - 1668=6, 2.1/2259=5, 1597/7.2=1 QB ALA 61 + H GLU 67 OK 15 76 - 20 - 1668=5, 2.1/2259=5, 1597/7.4=1 HB2 LYS 80 + H GLU 367 OK 10 100 - 10 - 3.0/2890=2, 182/3.6=1 HB2 LYS 80 - H GLU 67 lone 10 100 - 10 - 3.0/2890=2, 182/3.6=1, 2410/4.2=1 HB2 LEU 122 - H GLU 367 lone 6 78 - 7 - 1.8/953=1 HB2 LEU 122 - H GLU 67 lone 6 78 - 7 - 1.8/953=1 HG LEU 96 - H GLU 367 lone 4 100 - 4 - HG LEU 96 - H GLU 67 lone 4 100 - 4 - HB3 PRO 109 - H GLU 367 lone 2 90 - 2 - HB3 PRO 109 - H GLU 67 lone 2 90 - 2 - HB2 ARG 124 - H GLU 367 lone 0 65 - 0 - HB2 ARG 124 - H GLU 67 lone 0 65 - 0 - Peak 953 from n15no.peaks (1.58, 7.39, 119.79 ppm; 4.11 A): 2 out of 12 assignments used, quality = 0.96: QG ARG 66 + H GLU 67 OK 89 92 - 96 - 4.2=92, 2.1/952=16, 4.3/210=14, 2.5/949=6...(18) QG ARG 66 + H GLU 367 OK 64 92 - 69 - 4.3/210=13, 2.1/952=12, 2410/4.0=8, 2443/4.7=7...(29) QB ALA 63 - H GLU 367 OK 24 65 - 37 - 2.1/214=5, 4.9/214=3, 8.0/210=3, 2225/3.0=3...(19) QB ALA 63 - H GLU 67 OK 24 65 - 36 - 2.1/214=5, 8.0/210=4, 4.9/214=3, 2225/3.0=3...(18) HG12 ILE 100 - H GLU 367 OK 22 100 - 22 - 3492=3, 1.8/3490=2, 183/3.6=1, 2225/3.0=1...(10) HG12 ILE 100 - H GLU 67 OK 21 100 - 21 - 3492=3, 1.8/3490=1, 183/3.6=1, 2225/3.0=1...(10) QG ARG 74 - H GLU 367 OK 15 97 - 16 - 6.6/955=4, 3.4/214=2, 2456/5.0=1, 2459/5.0=1 QG ARG 74 - H GLU 67 OK 15 97 - 15 - 6.6/955=3, 3.4/214=2, 2456/4.8=1, 2459/4.8=1 HB3 LEU 122 - H GLU 367 OK 14 99 - 14 - 3999/4.0=2, 1.8/952=1, 2225/3.0=1 HB3 LEU 122 - H GLU 67 OK 13 99 - 13 - 3999/4.0=2, 1.8/952=1, 2225/3.0=1 ?HB3 LEU 73 - H GLU 367 lone 1 52 - 1 - ?HB3 LEU 73 - H GLU 67 lone 1 52 - 1 - Peak 954 from n15no.peaks (1.36, 7.39, 119.79 ppm; 4.89 A): 2 out of 10 assignments used, quality = 0.92: HB3 LEU 65 + H GLU 67 OK 74 98 - 75 - 6.9=35, 4.6/210=17, 5.8/952=9, 1.8/2383=6...(18) HB3 LEU 65 + H GLU 367 OK 70 98 - 71 - 4.6/210=16, 943/4.7=8, 5.8/952=7, 2381=6...(25) HB3 LEU 89 - H GLU 367 OK 23 71 - 32 - 943/4.7=3, 4.0/217=3, 4.6/402=3, 5.7/3164=3...(16) HB3 LEU 89 - H GLU 67 OK 22 71 - 31 - 943/4.6=3, 4.0/217=3, 4.6/402=3, 5.7/3164=3...(15) HB3 LEU 86 - H GLU 367 OK 20 83 - 24 - 3072=3, 2.9/215=2, 943/4.7=2, 1.8/3074=2...(8) HB3 LEU 86 - H GLU 67 OK 19 83 - 23 - 3072=3, 2.9/215=2, 943/4.6=2, 1.8/3074=2...(7) HB3 LEU 93 - H GLU 367 OK 13 97 - 13 - 4.0/441=3, 171/6.4=1, 6.7/425=1, 943/4.7=1...(6) HB3 LEU 93 - H GLU 67 OK 12 97 - 13 - 4.0/441=3, 6.7/425=1, 171/6.9=1, 943/4.6=1...(6) ?HB3 LEU 73 - H GLU 367 lone 2 82 - 3 - ?HB3 LEU 73 - H GLU 67 lone 2 82 - 3 - Peak 955 from n15no.peaks (1.08, 7.39, 119.79 ppm; 4.45 A): 4 out of 4 assignments used, quality = 0.53: ?HB3 LEU 73 + H GLU 367 OK 23 100 - 23 - 2458/5.0=4, 2464/3.4=3, 971/4.6=2, 2429/3.6=2...(10) ?HB3 LEU 73 + H GLU 67 OK 21 100 - 21 - 2458/4.8=4, 2464/3.4=3, 971/4.6=2, 2429/3.6=2...(9) QG1 VAL 119 + H GLU 367 OK 12 90 - 14 - 2.1/956=2, 3952/4.0=2, 3953/4.4=2 QG1 VAL 119 + H GLU 67 OK 12 90 - 14 - 2.1/956=2, 3952/4.0=2, 3953/4.2=2 Peak 956 from n15no.peaks (0.98, 7.39, 119.79 ppm; 4.55 A): 4 out of 10 assignments used, quality = 0.98: QD2 LEU 68 + H GLU 367 OK 63 92 - 69 - 2534/4.6=8, 4.8/217=7, 196/5.7=7, 2.1/2527=5...(33) QD2 LEU 68 + H GLU 67 OK 63 92 - 69 - 7.0=28, 4.8/217=9, 196/5.8=7, 6.2/951=6...(23) HG LEU 65 + H GLU 67 OK 61 99 - 62 - 8.1=18, 5.6/210=11, 3.0/954=8, 2.1/957=6...(16) HG LEU 65 + H GLU 367 OK 61 99 - 61 - 5.6/210=10, 3.0/954=8, 2.1/957=6, 2.1/2405=5...(22) ?HB3 LEU 73 - H GLU 367 OK 29 100 - 29 - 2451/5.0=2, 2457/5.0=2, 196/5.7=2, 970/4.6=2...(13) ?HB3 LEU 73 - H GLU 67 OK 27 100 - 26 - 2457/4.8=2, 2451/4.8=2, 2463/3.4=2, 196/5.8=2...(13) QG2 VAL 119 - H GLU 367 OK 25 100 - 24 - 2.1/955=7, 3956/4.0=2, 2451/5.0=2, 1759/6.9=1...(8) QG2 VAL 119 - H GLU 67 OK 24 100 - 24 - 2.1/955=7, 3956/4.0=2, 2451/4.8=2, 1759/6.9=1...(7) QD2 LEU 87 - H GLU 367 OK 20 89 - 22 - 2.1/3095=3, 3090=2, 6.6/3164=2, 6.6/2762=1 QD2 LEU 87 - H GLU 67 OK 19 89 - 21 - 2.1/3095=3, 3090=2, 6.6/3164=2, 6.6/2762=1 Peak 957 from n15no.peaks (0.76, 7.39, 119.79 ppm; 5.20 A): 2 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + H GLU 67 OK 80 100 - 80 - 7.4=34, 5.0/210=17, 3.1/954=10, 5.8/952=10...(22) QD1 LEU 65 + H GLU 367 OK 79 100 - 80 - 5.0/210=16, 3.1/954=10, 5.8/952=7, 2.1/956=7...(31) QD2 LEU 89 - H GLU 367 OK 32 81 - 40 - 3.1/954=3, 4.8/402=3, 2427/4.0=3, 4.8/217=3...(20) QD2 LEU 89 - H GLU 67 OK 31 81 - 38 - 3.1/954=3, 2427/4.0=3, 4.8/402=3, 4.8/217=3...(20) QD1 LEU 87 - H GLU 367 OK 30 85 - 36 - 2427/4.0=3, 3095=3, 2.1/3090=3, 6.6/3164=2...(15) QD1 LEU 87 - H GLU 67 OK 29 85 - 34 - 2427/4.0=3, 3095=3, 2.1/3090=3, 6.6/3164=2...(15) QD1 LEU 84 - H GLU 367 OK 26 85 - 31 - 3027/4.7=6, 3003/5.0=5, 2427/4.0=2, 3027/7.3=2...(7) QD1 LEU 84 - H GLU 67 OK 25 85 - 29 - 3027/4.6=6, 3003/4.8=5, 2427/4.0=2, 3027/7.4=2...(6) ?HB3 LEU 73 - H GLU 367 OK 23 96 - 24 - 946/4.7=2, 2427/4.0=2, 2431/3.6=2, 2413/4.4=2...(10) ?HB3 LEU 73 - H GLU 67 OK 22 96 - 23 - 946/4.6=2, 2427/4.0=2, 2413/4.2=2, 2431/3.6=2...(10) QD2 LEU 45 - H GLU 367 poor 7 60 - 11 - QD2 LEU 45 - H GLU 67 poor 6 60 - 11 - Peak 959 from n15no.peaks (8.59, 8.51, 119.52 ppm; 3.38 A): 8 out of 16 assignments used, quality = 0.89: H CYS 69 + H LEU 68 OK 58 100 - 58 - 4.7=39, 5.2/971=4, 2535/4.8=4, 4.3/972=4...(13) H CYS 69 + H LEU 368 OK 49 100 - 49 - 2518/3.0=5, 3.6/2517=5, 2515/4.6=4, 5.2/971=4...(21) H GLU 60 + H LEU 368 OK 12 93 - 13 - 2518/3.0=1 H GLU 60 + H LEU 68 OK 11 93 - 12 - 2518/3.0=1 H GLY 39 + H LEU 368 OK 11 93 - 11 - 2518/3.0=2, 2522/4.0=1, 2526/4.0=1, 2515/4.6=1 H GLU 60 + H ALA 116 OK 11 62 - 17 - 4.0/2211=2, 5.1/2223=2, 5.1/2219=2, 3.6/2209=2 H GLU 60 + H ALA 416 OK 10 62 - 16 - 4.0/2211=2, 3.6/2209=2, 5.1/2223=2, 5.1/2219=1 H GLY 39 + H LEU 68 OK 10 93 - 11 - 2518/3.0=2, 2522/4.0=1, 2526/4.0=1 H GLN 105 - H LEU 368 lone 9 92 - 9 - H GLN 105 - H LEU 68 lone 8 92 - 9 - H CYS 69 - H ALA 416 lone 4 71 - 6 - H CYS 69 - H ALA 116 lone 4 71 - 5 - H GLN 105 - H ALA 416 lone 2 61 - 4 - H GLN 105 - H ALA 116 lone 2 61 - 4 - H GLY 39 - H ALA 416 lone 2 62 - 3 - H GLY 39 - H ALA 116 lone 2 62 - 3 - Peak 961 from n15no.peaks (4.21, 8.51, 119.52 ppm; 3.99 A): 2 out of 36 assignments used, quality = 1.00: HA GLU 67 + H LEU 68 OK 100 100 - 100 - 3.6=100 HA GLU 67 + H LEU 368 OK 48 100 - 48 - 3.0/963=9, 2475/4.6=5, 5.4/2517=4, 6.4/971=4...(18) HA ALA 117 - H ALA 116 OK 24 42 - 58 - 6.3=26, 2.9/533=12, 4.3/1662=11, 2.1/1693=10...(8) HA ALA 117 - H ALA 416 OK 15 42 - 36 - 2.9/533=8, 2.1/1693=6, ~1294=4, 1624/2.9=4...(11) HA GLU 60 - H ALA 116 OK 14 69 - 20 - 1624/2.9=3, 5.6/2211=2, 3.0/959=2, 6.9/2223=2...(7) HA GLU 60 - H ALA 416 OK 13 69 - 19 - 1624/2.9=3, 5.6/2211=2, 3.0/959=2, 5.3/2209=1...(7) HA3 GLY 57 - H ALA 416 OK 13 70 - 19 - 3.7/2181=3, 3.7/2164=3, 1624/2.9=2, 5.9/2176=2...(9) HA3 GLY 57 - H ALA 116 OK 13 70 - 18 - 3.7/2181=3, 3.7/2164=3, 1624/2.9=2, 5.9/2176=2...(9) HA GLU 60 - H LEU 368 OK 12 99 - 12 - 3.0/959=2, 2475/4.6=1 HA GLU 60 - H LEU 68 OK 12 99 - 12 - 3.0/959=2, 2475/4.6=1 HA2 GLY 39 - H LEU 368 OK 11 100 - 11 - 2.9/959=2, 954/3.0=1, ~2518=1, 1.8/962=1 HA2 GLY 39 - H LEU 68 OK 11 100 - 11 - 2.9/959=2, 954/3.0=1, ~2518=1 HA LEU 118 - H ALA 116 OK 10 48 - 21 - 4.6/1693=6, 6.3/533=4, 7.4/1662=3, ~586=2...(7) HA LEU 86 - H LEU 368 poor 8 71 - 11 - 3.6/366=1, 3088=1, 3.6/3997=1 HA3 GLY 57 - H LEU 368 lone 8 99 - 8 - 3.7/2181=2, 3.7/2164=1 HA LEU 86 - H LEU 68 poor 7 71 - 11 - 3088=1, 3.6/366=1, 3.6/3997=1 HA LEU 118 - H ALA 416 poor 8 48 - 16 - 4.6/1693=3, 6.3/533=3, 1857/4.6=2, ~586=2...(7) HA3 GLY 57 - H LEU 68 lone 7 99 - 7 - 3.7/2181=1, 3.7/2164=1 HA GLU 67 - H ALA 416 lone 7 72 - 10 - 3.0/963=1 HA GLU 67 - H ALA 116 lone 7 72 - 9 - HA ALA 117 - H LEU 368 lone 5 68 - 7 - 2.9/533=2, 2.1/1693=1 HA ALA 117 - H LEU 68 lone 5 68 - 7 - 2.9/533=1, 2.1/1693=1 HA LEU 118 - H LEU 368 lone 5 76 - 6 - HA LEU 118 - H LEU 68 lone 4 76 - 6 - HA LEU 86 - H ALA 416 lone 3 44 - 7 - HA2 GLY 39 - H ALA 416 lone 3 71 - 4 - HA2 GLY 39 - H ALA 116 lone 3 71 - 4 - HA LEU 86 - H ALA 116 lone 3 44 - 6 - HA GLU 76 - H LEU 68 lone 3 78 - 3 - HA GLU 76 - H LEU 368 lone 2 78 - 3 - HA GLU 53 - H ALA 416 lone 2 56 - 3 - HA GLU 53 - H ALA 116 lone 2 56 - 3 - HA GLU 53 - H LEU 68 lone 2 87 - 2 - HA GLU 53 - H LEU 368 lone 2 87 - 2 - HA GLU 76 - H ALA 416 lone 1 49 - 2 - HA GLU 76 - H ALA 116 lone 1 49 - 2 - Peak 962 from n15no.peaks (4.08, 8.51, 119.52 ppm; 3.60 A): 2 out of 36 assignments used, quality = 0.98: HA LEU 68 + H LEU 68 OK 96 96 - 100 - 3.0=100 HA LEU 68 + H LEU 368 OK 61 96 - 64 - 2517=8, 3.9/971=7, 193/4.0=7, 195/4.6=6...(23) HA GLU 114 - H ALA 116 OK 29 69 - 43 - 6.4=17, 3.6/565=8, 5.0/1691=5, 2.5/3860=4...(9) HD2 PRO 58 - H ALA 116 OK 24 65 - 36 - 2181=4, ~2132=3, 3.0/2176=3, ~2138=3...(14) HD2 PRO 58 - H ALA 416 OK 24 65 - 36 - 2181=4, ~2132=3, ~2138=3, 3.0/2176=3...(14) HA GLU 114 - H ALA 416 OK 22 69 - 32 - 3874=7, 3.6/565=6, 3873/4.6=4, 2.5/3860=3...(10) HD2 PRO 58 - H LEU 368 OK 15 96 - 16 - 2145/4.6=2, 2181=2, 1.8/2164=1 HD2 PRO 58 - H LEU 68 OK 14 96 - 15 - 2145/4.8=2, 2181=2, 1.8/2164=1 HA LEU 96 - H LEU 368 OK 11 95 - 11 - 3367=1, 3.0/3365=1 HA LEU 96 - H LEU 68 OK 10 95 - 11 - 3367=1, 3.0/3365=1 HA3 GLY 39 - H LEU 368 OK 10 89 - 12 - 2.9/959=2 HA GLU 114 - H LEU 368 lone 10 99 - 10 - 3874=2, 3.6/565=1 HA3 GLY 39 - H LEU 68 poor 10 89 - 11 - 2.9/959=1 HA GLU 114 - H LEU 68 lone 9 99 - 9 - 3874=2 HA GLU 85 - H LEU 368 lone 7 99 - 7 - HA GLU 85 - H LEU 68 lone 7 99 - 7 - HA LEU 68 - H ALA 416 lone 6 65 - 10 - 2517=1 HA LEU 68 - H ALA 116 lone 6 65 - 9 - 2517=1 HA ALA 63 - H LEU 368 lone 5 78 - 6 - 2319/7.9=2 HA LEU 96 - H ALA 416 lone 5 64 - 8 - HA LEU 96 - H ALA 116 lone 5 64 - 8 - HA ALA 63 - H ALA 416 poor 5 49 - 10 - 6.2/2305=2, 6.1/2297=2, 6.2/2314=2, 2.1/1693=1 HA ALA 63 - H ALA 116 lone 5 49 - 10 - 6.2/2305=2, 6.1/2297=2, 6.2/2314=2, 2.1/1693=1 HA ALA 63 - H LEU 68 lone 5 78 - 6 - 2319/7.9=2 HA TYR 52 - H LEU 368 lone 3 78 - 4 - HA TYR 52 - H LEU 68 lone 3 78 - 4 - HA ALA 42 - H LEU 368 lone 3 83 - 4 - HA GLU 85 - H ALA 416 lone 3 70 - 5 - HA GLU 85 - H ALA 116 lone 3 70 - 5 - HA ALA 42 - H LEU 68 lone 3 83 - 4 - HA3 GLY 39 - H ALA 416 lone 2 58 - 3 - HA3 GLY 39 - H ALA 116 lone 2 58 - 3 - HA TYR 52 - H ALA 416 lone 2 49 - 3 - HA TYR 52 - H ALA 116 lone 2 49 - 3 - HA ALA 42 - H ALA 416 lone 1 53 - 1 - HA ALA 42 - H ALA 116 lone 1 53 - 1 - Peak 963 from n15no.peaks (7.39, 8.51, 119.52 ppm; 3.54 A): 5 out of 16 assignments used, quality = 0.89: H GLU 67 + H LEU 68 OK 65 100 - 65 - 4.6=45, 951/4.0=7, 2472/5.2=5, 2468/5.2=5...(14) H GLU 67 + H LEU 368 OK 53 100 - 53 - 217=12, 2475/3.6=5, 2472/5.3=4, 951/4.0=4...(24) QE PHE 47 + H LEU 368 OK 16 73 - 22 - 91/4.6=3, 317/4.6=2, 311/6.6=2, 2527/5.1=2...(9) QE PHE 47 + H LEU 68 OK 15 73 - 20 - 91/4.7=3, 317/4.8=2, 2527/5.2=1, 2520/4.0=1...(8) HH2 TRP 72 + H LEU 368 OK 11 100 - 11 - 2475/3.6=1, 200/6.6=1 HH2 TRP 72 - H LEU 68 lone 9 100 - 9 - 2475/3.6=1 HZ2 TRP 72 - H LEU 368 poor 7 63 - 11 - 138/3.6=1, 139/3.0=1 HZ2 TRP 72 - H LEU 68 poor 6 63 - 10 - 138/3.6=1 H GLU 67 - H ALA 416 lone 6 71 - 8 - 217=1 H GLU 67 - H ALA 116 lone 6 71 - 8 - 217=1 QE PHE 47 - H ALA 416 lone 2 46 - 4 - QE PHE 47 - H ALA 116 lone 2 46 - 4 - HH2 TRP 72 - H ALA 416 lone 1 71 - 1 - HH2 TRP 72 - H ALA 116 lone 1 71 - 1 - HZ2 TRP 72 - H ALA 416 lone 1 38 - 2 - HZ2 TRP 72 - H ALA 116 lone 1 38 - 2 - Peak 964 from n15no.peaks (7.06, 8.51, 119.75 ppm; 4.91 A): 2 out of 8 assignments used, quality = 0.83: QE PHE 92 + H ALA 416 OK 59 98 - 61 - 1688/3.6=16, 162/2.9=9, 133=9, ~176=7...(12) QE PHE 92 + H ALA 116 OK 59 98 - 60 - 1688/3.7=16, 162/2.9=9, 133=9, ~176=7...(12) HD2 HIS 51 - H ALA 116 lone 7 81 - 8 - 67/6.3=2, 1688/3.7=2, 1657/2.9=2 HD2 HIS 51 - H ALA 416 lone 7 81 - 8 - 67/6.2=2, 1688/3.6=1, 1657/2.9=1 QE PHE 92 - H LEU 368 lone 7 68 - 10 - 133=1 QE PHE 92 - H LEU 68 lone 6 68 - 9 - 133=1 HD2 HIS 51 - H LEU 368 lone 1 51 - 3 - HD2 HIS 51 - H LEU 68 lone 1 51 - 3 - Peak 965 from n15no.peaks (6.92, 8.51, 119.75 ppm; 4.73 A): 4 out of 20 assignments used, quality = 0.97: HE22 GLN 59 + H ALA 116 OK 64 99 - 65 - 856/2.9=10, 167=7, ~1658=7, ~850=7...(21) HE22 GLN 59 + H ALA 416 OK 61 99 - 62 - 856/2.9=9, ~1658=7, 167=7, ~850=7...(21) QD PHE 92 + H ALA 416 OK 52 100 - 52 - 2.2/964=14, 1687/3.6=10, ~1657=9, 1656/2.9=6...(9) QD PHE 92 + H ALA 116 OK 52 100 - 52 - 2.2/964=14, 1687/3.7=10, ~1657=9, 1656/2.9=6...(8) H LEU 96 - H ALA 416 OK 15 95 - 16 - 1687/3.6=2, 3.0/3367=2, 4.8/3358=1, 3.8/3365=1 H LEU 96 - H ALA 116 OK 15 95 - 16 - 1687/3.7=2, 3.0/3367=2, 4.8/3358=1, 3.8/3365=1 HE22 GLN 59 - H LEU 68 OK 13 69 - 19 - 855/4.0=2, 167=2, 2509/4.8=2, 3.5/2223=2...(7) HE22 GLN 59 - H LEU 368 OK 13 69 - 19 - 2509/4.6=2, 167=2, 855/4.0=2, 3.5/2223=2...(7) H LEU 96 - H LEU 368 OK 12 64 - 18 - 3.0/3367=2, 2509/4.6=2, 3.8/3365=2, 460/3.0=2 H LEU 96 - H LEU 68 OK 11 64 - 18 - 3.0/3367=2, 3.8/3365=2, 460/3.0=2, 2509/4.8=2 QD PHE 92 - H LEU 368 poor 9 71 - 12 - 151/4.6=3, 2.2/964=2 QD PHE 92 - H LEU 68 poor 9 71 - 12 - 151/4.8=2, 2.2/964=2 H PHE 50 - H LEU 368 poor 6 40 - 14 - 2509/4.6=6, 6.5/77=3, 776/6.2=1, 7.0/2001=1 H PHE 50 - H LEU 68 poor 5 40 - 13 - 2509/4.8=6, 6.5/77=3, 776/6.5=1, 7.0/2001=1 HE22 GLN 107 - H ALA 116 lone 4 78 - 5 - HE22 GLN 107 - H ALA 416 lone 4 78 - 5 - H PHE 50 - H ALA 116 lone 4 65 - 6 - H PHE 50 - H ALA 416 lone 4 65 - 6 - HE22 GLN 107 - H LEU 68 lone 1 49 - 3 - HE22 GLN 107 - H LEU 368 lone 1 49 - 3 - Peak 966 from n15no.peaks (3.94, 8.51, 119.75 ppm; 3.38 A): 2 out of 32 assignments used, quality = 1.00: HA ALA 116 + H ALA 116 OK 95 95 - 100 - 3.0=100 HA ALA 115 + H ALA 116 OK 91 100 - 91 - 3.6=85, 2.1/982=13, 2.9/565=9, 5.0/1662=6...(13) HA ALA 115 - H ALA 416 OK 37 100 - 37 - 2.1/982=7, 2.9/565=6, 519/2.9=3, 3894=3...(14) HA ALA 116 - H ALA 416 OK 34 95 - 36 - 2.1/981=7, 3.6/533=5, 519/2.9=3, 3894=3...(14) HA GLN 59 - H ALA 116 OK 28 87 - 33 - 2.5/2211=4, 2209=3, ~840=3, 4.0/2219=3...(14) HA GLN 59 - H ALA 416 OK 27 87 - 32 - 2.5/2211=3, 2209=3, ~840=3, 4.0/2219=2...(15) HA LEU 89 - H ALA 416 OK 21 100 - 21 - 3191=3, 2.9/3189=2, 2.9/3188=2, 3.6/404=2...(9) HA LEU 89 - H ALA 116 OK 20 100 - 20 - 3191=3, 2.9/3189=2, 2.9/3188=2, 3.6/404=2...(8) HA LEU 89 - H LEU 368 OK 11 72 - 15 - 3191=2, 3.6/404=2, 2.9/3189=1, 2.9/3188=1 HA LEU 89 - H LEU 68 OK 10 72 - 14 - 3191=2, 3.6/404=2, 2.9/3189=1, 3168/5.8=1 HA LEU 65 - H LEU 368 poor 7 53 - 14 - 2378/4.6=4, 2387/4.6=2, 5.4/2446=1, 166/4.6=1 HA LEU 65 - H LEU 68 poor 6 53 - 12 - 2378/4.8=4, 2387/4.6=2, 5.4/2446=1, 166/4.8=1 HA GLN 59 - H LEU 368 poor 6 56 - 10 - 2.5/2211=1 HA GLN 59 - H LEU 68 lone 6 56 - 10 - 2.5/2211=1 HA LEU 65 - H ALA 416 lone 5 83 - 6 - 3.7/979=1 HA LEU 65 - H ALA 116 lone 5 83 - 6 - 3.7/979=1 HA ALA 115 - H LEU 368 lone 5 72 - 7 - 2.9/565=1, 2.1/1691=1 HA ALA 116 - H LEU 368 lone 5 64 - 8 - 2.1/1662=1 HA ALA 115 - H LEU 68 lone 5 72 - 7 - 2.9/565=1, 2.1/1691=1 HA ALA 116 - H LEU 68 lone 5 64 - 7 - 2.1/1662=1 QD PRO 38 - H LEU 368 lone 4 67 - 6 - 2485/4.6=1 QD PRO 38 - H ALA 416 lone 4 97 - 4 - QD PRO 38 - H ALA 116 lone 4 97 - 4 - QD PRO 38 - H LEU 68 lone 4 67 - 5 - 2485/4.8=1 HA GLN 82 - H ALA 416 lone 3 92 - 3 - HA GLN 82 - H ALA 116 lone 3 92 - 3 - QA GLY 106 - H ALA 416 lone 2 93 - 2 - QA GLY 106 - H ALA 116 lone 2 93 - 2 - HA GLN 82 - H LEU 68 lone 1 61 - 2 - HA GLN 82 - H LEU 368 lone 1 61 - 2 - QA GLY 106 - H LEU 368 lone 1 62 - 2 - QA GLY 106 - H LEU 68 lone 1 62 - 1 - Peak 967 from n15no.peaks (3.09, 8.51, 119.52 ppm; 5.09 A): 9 out of 20 assignments used, quality = 0.95: HA CYS 69 + H LEU 68 OK 63 78 - 81 - 5.8=68, 3.0/959=13, 6.1/971=8, 6.1/2534=6...(9) HA CYS 69 + H LEU 368 OK 47 78 - 60 - 3.0/959=11, 6.1/971=8, 4.9/2517=8, 2540/4.6=7...(15) HD2 ARG 66 + H LEU 368 OK 36 100 - 36 - 188/6.2=6, 6.4/963=6, 2436/4.6=6, 2441/7.9=4...(9) HD2 ARG 66 + H LEU 68 OK 22 100 - 22 - 6.4/963=7, 4.6/2446=5, 2441/7.9=4, 7.8/973=2 HB2 PHE 92 + H ALA 416 OK 13 69 - 20 - 4.4/964=6, ~1656=4, 2.4/965=3, ~3892=2 HB2 PHE 92 + H ALA 116 OK 13 69 - 20 - 4.4/964=6, ~1656=4, 2.4/965=3, ~3892=2 HE2 LYS 80 + H LEU 368 OK 12 95 - 13 - 3.9/2891=2, 2874/4.0=2, 2868/6.2=1, 184/6.6=1 HE2 LYS 80 + H LEU 68 OK 12 95 - 12 - 3.9/2891=2, 2874/4.0=2, 2868/6.5=1, 184/6.9=1 HB2 PHE 92 + H LEU 368 OK 10 99 - 10 - 949/4.6=2, 188/6.2=1, 184/6.6=1 HB2 PHE 92 - H LEU 68 lone 10 99 - 10 - 949/4.6=2, 188/6.5=1, 184/6.9=1 HB2 CYS 49 - H LEU 368 lone 5 95 - 5 - 6.0/2001=2 HB2 CYS 49 - H LEU 68 lone 5 95 - 5 - 6.0/2001=2 HD2 ARG 66 - H ALA 416 lone 5 71 - 7 - 4.6/2446=1 HD2 ARG 66 - H ALA 116 lone 5 71 - 7 - 4.6/2446=1 HA CYS 69 - H ALA 416 lone 4 49 - 9 - 4.9/2517=1 HA CYS 69 - H ALA 116 lone 4 49 - 8 - 4.9/2517=1 HE2 LYS 80 - H ALA 416 lone 3 64 - 4 - HE2 LYS 80 - H ALA 116 lone 3 64 - 4 - HB2 CYS 49 - H ALA 416 lone 2 64 - 4 - 6.0/2001=1 HB2 CYS 49 - H ALA 116 lone 2 64 - 4 - 6.0/2001=1 Peak 970 from n15no.peaks (0.97, 8.51, 119.52 ppm; 3.55 A): 2 out of 20 assignments used, quality = 0.92: QD2 LEU 68 + H LEU 68 OK 71 100 - 72 - 4.8=40, 2.1/971=11, 196/3.0=11, 2.1/2528=7...(14) QD2 LEU 68 + H LEU 368 OK 70 100 - 71 - 2.1/971=11, 196/3.0=11, 2534=10, 2.1/2528=7...(27) ?HB3 LEU 73 - H LEU 368 OK 18 100 - 18 - 196/3.0=3, 201/4.0=3, 2489/4.0=2, 956/4.6=2...(8) ?HB3 LEU 73 - H LEU 68 OK 17 100 - 17 - 196/3.0=3, 201/4.0=2, 2489/4.0=2, 2463/4.0=2...(7) HG LEU 65 - H LEU 368 OK 16 99 - 16 - 956/4.6=2, 3.0/974=2, 2463/4.0=1, 196/3.0=1...(9) HG LEU 65 - H LEU 68 OK 14 99 - 14 - 956/4.6=2, 3.0/974=1, 2463/4.0=1, 196/3.0=1...(7) QG2 VAL 119 - H ALA 116 OK 13 65 - 20 - 8.9/1662=3, ~3883=3, 1759/3.0=2, ~3959=2...(7) QG2 VAL 119 - H ALA 416 OK 11 65 - 18 - ~3883=3, 1759/2.9=2, ~3959=2, ~3960=2...(7) QG2 VAL 119 - H LEU 368 lone 9 96 - 9 - QG2 VAL 119 - H LEU 68 lone 9 96 - 9 - QD2 LEU 68 - H ALA 416 poor 8 72 - 10 - 2534=1, 2.1/971=1 QD2 LEU 68 - H ALA 116 lone 7 72 - 10 - 2534=1, 2.1/971=1 HG LEU 65 - H ALA 416 lone 6 70 - 8 - HG LEU 65 - H ALA 116 lone 5 70 - 8 - QD2 LEU 87 - H LEU 368 lone 5 60 - 9 - 5.0/365=1 QD2 LEU 87 - H LEU 68 lone 5 60 - 9 - ?HB3 LEU 73 - H ALA 416 lone 4 72 - 5 - 1911/2.9=2 ?HB3 LEU 73 - H ALA 116 lone 4 72 - 5 - 1911/2.9=2 QD2 LEU 87 - H ALA 416 lone 3 36 - 7 - QD2 LEU 87 - H ALA 116 lone 2 36 - 7 - Peak 971 from n15no.peaks (1.05, 8.51, 119.52 ppm; 3.74 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 68 + H LEU 68 OK 77 99 - 77 - 4.8=47, 195/3.0=13, 2.1/2534=9, 2.1/2528=8...(18) QD1 LEU 68 + H LEU 368 OK 75 99 - 75 - 195/3.0=12, 2514=9, 2.1/2534=9, 2490/4.0=8...(29) ?HB3 LEU 73 - H LEU 368 OK 21 100 - 21 - 955/4.6=5, 195/3.0=4, 2458/5.3=3, 2464/4.0=3...(6) ?HB3 LEU 73 - H LEU 68 OK 20 100 - 20 - 955/4.6=4, 195/3.0=3, 2464/4.0=3, 2458/5.2=3...(6) QD1 LEU 68 - H ALA 416 poor 8 70 - 12 - 2514=2, 2485/2.9=1, 2.1/2534=1 QD1 LEU 68 - H ALA 116 poor 8 70 - 11 - 2514=1, 2485/3.0=1, 2.1/2534=1 ?HB3 LEU 73 - H ALA 116 lone 1 71 - 1 - ?HB3 LEU 73 - H ALA 416 lone 1 71 - 1 - Peak 972 from n15no.peaks (1.53, 8.51, 119.52 ppm; 3.49 A): 3 out of 36 assignments used, quality = 0.93: HB3 LEU 68 + H LEU 68 OK 72 90 - 80 - 4.0=66, 3.1/971=9, 3.1/2534=6, 3.0/2528=5...(14) HB3 LEU 68 + H LEU 368 OK 59 90 - 65 - 3.1/971=8, 1.8/2521=6, 3.1/2534=6, 2491/4.0=6...(24) QB ALA 117 + H ALA 116 OK 41 68 - 61 - 5.2=31, 1296/4.6=10, 4.7/1662=7, ~1294=6...(13) QB ALA 117 - H ALA 416 OK 24 68 - 35 - 2.9/533=7, 1693=6, 1296/4.5=4, ~1294=3...(15) HG3 ARG 70 - H LEU 368 OK 12 100 - 13 - 2596/3.6=2, 2494/3.0=2, 2603/7.6=1, 2493/4.0=1...(7) HG3 ARG 70 - H LEU 68 OK 12 100 - 12 - 2596/3.6=2, 2494/3.0=2, 2603/7.5=1, 6.9/967=1 HB2 LEU 96 - H LEU 368 OK 10 95 - 11 - 3.0/3367=1, 914/3.0=1 HB2 LEU 96 - H LEU 68 OK 10 95 - 11 - 3.0/3367=1, 914/3.0=1 QB ALA 117 - H LEU 368 lone 8 98 - 8 - 1693=1, 2.9/533=1 QB ALA 117 - H LEU 68 lone 7 98 - 7 - 1693=1, 2.9/533=1 QB ALA 63 - H ALA 416 poor 6 56 - 11 - 5.8/2305=2, 5.8/2297=2, 5.8/2314=2, 1693=1 QB ALA 63 - H ALA 116 poor 6 56 - 11 - 5.8/2305=2, 5.8/2297=2, 5.8/2314=2, 1693=1 QB ALA 63 - H LEU 368 lone 6 87 - 7 - 2225/3.6=1 QB ALA 63 - H LEU 68 lone 6 87 - 7 - 2225/3.6=1 HB3 ARG 78 - H LEU 368 lone 6 100 - 6 - 2783/5.3=1 HB3 ARG 78 - H LEU 68 lone 5 100 - 5 - 2783/5.2=1 HB3 LEU 68 - H ALA 416 lone 5 59 - 8 - HB3 LEU 68 - H ALA 116 lone 5 59 - 8 - HB2 LEU 96 - H ALA 416 lone 4 64 - 7 - HB2 LEU 96 - H ALA 116 lone 4 64 - 7 - HB2 ARG 44 - H LEU 368 lone 3 60 - 4 - HB2 ARG 44 - H LEU 68 lone 2 60 - 4 - QG ARG 108 - H LEU 68 lone 2 100 - 2 - HG3 ARG 70 - H ALA 416 lone 2 72 - 2 - HG3 ARG 70 - H ALA 116 lone 1 72 - 2 - QG ARG 108 - H LEU 368 lone 1 100 - 1 - HB3 ARG 78 - H ALA 416 lone 1 72 - 2 - HB3 ARG 78 - H ALA 116 lone 1 72 - 2 - QG ARG 108 - H ALA 416 lone 1 72 - 1 - QG ARG 108 - H ALA 116 lone 1 72 - 1 - HB2 ARG 44 - H ALA 416 lone 1 36 - 2 - HB2 ARG 44 - H ALA 116 lone 1 36 - 2 - ?HB3 LEU 73 - H LEU 368 lone 0 58 - 1 - ?HB3 LEU 73 - H LEU 68 lone 0 58 - 1 - ?HB3 LEU 73 - H ALA 416 lone 0 35 - 0 - ?HB3 LEU 73 - H ALA 116 lone 0 35 - 0 - Peak 973 from n15no.peaks (2.10, 8.51, 119.52 ppm; 3.11 A): 10 out of 64 assignments used, quality = 0.90: QB GLU 67 + H LEU 68 OK 43 73 - 58 - 4.0=48, 3.4/963=6, 2.5/2477=4, 6.2/971=2...(9) QB GLU 67 + H LEU 368 OK 22 73 - 31 - 3.4/963=5, 2.5/2477=3, 2.5/2476=2, 2.5/961=2...(17) QB GLN 59 + H ALA 116 OK 22 65 - 33 - 2211=4, 2.5/2223=3, 2.5/2219=3, ~1622=2...(13) QB GLN 59 + H ALA 416 OK 21 65 - 32 - 2211=4, 2.5/2219=3, 2.5/2223=3, ~1622=2...(13) QB GLU 114 + H ALA 116 OK 20 59 - 33 - 6.7=10, 4.0/565=5, 2.5/3874=5, 5.0/1691=4...(9) HB2 PRO 112 + H ALA 416 OK 16 72 - 22 - 2.3/3805=3, 3.9/544=2, 2.3/3813=2, 2.3/3811=2...(7) HB2 PRO 112 + H ALA 116 OK 15 72 - 21 - 2.3/3805=3, 3.9/544=2, 2.3/3813=2, 2.3/3811=2...(6) QB GLU 114 + H ALA 416 OK 15 59 - 26 - 4.0/565=4, 2.5/3874=3, 3859/4.6=3, 5.0/1691=2...(8) HB3 PRO 58 + H ALA 116 OK 15 48 - 31 - 2138/2.9=4, ~1625=4, ~2132=3, 3.0/2181=2...(13) HB3 PRO 58 + H ALA 416 OK 15 48 - 31 - 2138/2.9=4, ~1625=4, ~2132=3, 3.0/2181=2...(13) QB GLN 59 - H LEU 368 lone 9 96 - 9 - 2211=1, 2.5/2223=1 QB GLN 59 - H LEU 68 lone 9 96 - 9 - 2211=1, 2.5/2223=1 HB3 PRO 58 - H LEU 368 lone 6 76 - 8 - HB3 PRO 58 - H LEU 68 lone 6 76 - 8 - HB2 PRO 112 - H LEU 368 lone 6 100 - 6 - 2.3/3805=1 HB2 PRO 112 - H LEU 68 lone 6 100 - 6 - QB GLU 114 - H LEU 368 lone 6 90 - 6 - QB GLU 114 - H LEU 68 lone 6 90 - 6 - HB2 LEU 118 - H ALA 116 poor 6 48 - 12 - 5.5/1693=2, 7.6/1662=2, 6.9/533=1, 3907/4.6=1 HG2 PRO 109 - H ALA 416 lone 5 69 - 7 - 1685/3.6=2, 3889/3.6=1, 1282/4.6=1 HB2 LEU 118 - H ALA 416 lone 5 48 - 10 - 5.5/1693=1, 3907/4.6=1, 6.9/533=1 HG2 PRO 109 - H ALA 116 lone 5 69 - 7 - 1685/3.7=1, 3889/3.6=1, 1282/4.6=1 HG3 PRO 98 - H ALA 116 lone 4 71 - 6 - HG3 PRO 98 - H ALA 416 lone 4 71 - 6 - HG3 PRO 97 - H LEU 368 lone 4 100 - 4 - HG3 PRO 97 - H LEU 68 lone 4 100 - 4 - HG3 PRO 40 - H LEU 368 lone 4 95 - 4 - 1563=1 HG3 PRO 40 - H LEU 68 lone 4 95 - 4 - 1563=1 QB GLN 105 - H LEU 368 lone 3 100 - 3 - HG3 PRO 97 - H ALA 416 lone 3 72 - 5 - HG3 PRO 97 - H ALA 116 lone 3 72 - 4 - QB GLN 105 - H LEU 68 lone 3 100 - 3 - HB2 GLU 60 - H LEU 368 lone 3 63 - 4 - HB3 PRO 38 - H LEU 368 lone 3 87 - 3 - HB2 GLU 60 - H LEU 68 lone 3 63 - 4 - HG3 PRO 98 - H LEU 68 lone 3 100 - 3 - HB2 GLU 60 - H ALA 116 lone 3 38 - 7 - HG3 PRO 98 - H LEU 368 lone 3 100 - 3 - HB3 PRO 38 - H LEU 68 lone 3 87 - 3 - QB GLU 67 - H ALA 416 lone 3 46 - 6 - HB2 GLU 60 - H ALA 416 lone 3 38 - 7 - QB GLU 67 - H ALA 116 lone 2 46 - 5 - HB2 LEU 118 - H LEU 368 lone 2 76 - 3 - QB GLU 85 - H LEU 368 lone 2 71 - 3 - HB2 LEU 118 - H LEU 68 lone 2 76 - 3 - HB3 PRO 38 - H ALA 116 lone 2 56 - 3 - QB GLU 85 - H LEU 68 lone 2 71 - 3 - QB GLN 105 - H ALA 416 lone 2 72 - 3 - HB3 PRO 38 - H ALA 416 lone 2 56 - 3 - QB GLN 105 - H ALA 116 lone 2 72 - 3 - QB PRO 75 - H LEU 68 lone 2 98 - 2 - HG3 PRO 40 - H ALA 416 lone 2 64 - 2 - HG3 PRO 40 - H ALA 116 lone 2 64 - 2 - QB GLU 85 - H ALA 416 lone 1 44 - 3 - QB GLU 85 - H ALA 116 lone 1 44 - 3 - QB PRO 75 - H ALA 416 lone 1 68 - 2 - QB PRO 75 - H ALA 116 lone 1 68 - 2 - HG2 PRO 109 - H LEU 368 lone 1 99 - 1 - QB PRO 75 - H LEU 368 lone 1 98 - 1 - HG2 PRO 109 - H LEU 68 lone 1 99 - 1 - QG PRO 126 - H ALA 416 lone 0 34 - 1 - QG PRO 126 - H ALA 116 lone 0 34 - 1 - QG PRO 126 - H LEU 368 lone 0 57 - 0 - QG PRO 126 - H LEU 68 lone 0 57 - 0 - Peak 974 from n15no.peaks (1.95, 8.51, 119.52 ppm; 3.78 A): 7 out of 52 assignments used, quality = 0.64: HB3 GLN 101 + H LEU 368 OK 18 100 - 18 - 3531=3, 1.8/3535=2, 2.9/4105=2, 3.0/3524=1 HB3 GLN 101 + H LEU 68 OK 17 100 - 17 - 3531=3, 1.8/3535=2, 2.9/4105=1, 3.0/3524=1 HB2 LEU 65 + H LEU 368 OK 16 100 - 16 - 2505/4.6=4, 6.9/963=2, 2383/4.6=2, 3.0/970=2...(6) HB2 LEU 65 + H LEU 68 OK 13 100 - 13 - 2505/4.8=3, 6.9/963=3, 6.4/2446=1, 3.0/970=1 HG LEU 118 + H ALA 116 OK 11 64 - 18 - 8.5/1662=3, 6.8/1693=2, 3913/4.6=2, 1293/4.6=2...(7) HB3 GLU 113 + H ALA 116 OK 11 36 - 29 - 3.0/3824=4, 4.0/544=3, ~3839=3, ~3842=2...(11) HG LEU 118 + H ALA 416 OK 10 64 - 16 - 3913/4.6=2, 1293/4.5=2, 3912/7.7=1, 6.8/1693=1...(8) HB3 GLU 113 - H ALA 416 poor 10 36 - 28 - 3.0/3824=4, 4.0/544=3, ~3839=3, ~3842=2...(11) HB3 GLN 101 - H ALA 416 poor 10 72 - 13 - 3531=2, 1.8/3535=1, 3.0/3524=1, 2.9/4105=1 HB3 GLN 101 - H ALA 116 poor 9 72 - 13 - 3531=2, 1.8/3535=1, 3.0/3524=1, 2.9/4105=1 HG LEU 122 - H ALA 416 poor 6 64 - 10 - 3990/4.6=4, 4003/3.6=1, 3989/7.7=1 HB2 LEU 65 - H ALA 416 lone 6 72 - 9 - 169/2.9=1 HB2 LEU 65 - H ALA 116 lone 6 72 - 8 - 169/3.0=1 HG LEU 122 - H ALA 116 lone 6 64 - 9 - 3990/4.6=4, 4003/3.6=1 HB3 GLU 113 - H LEU 368 lone 4 60 - 6 - 3.0/3824=1 HB VAL 104 - H LEU 368 lone 4 87 - 4 - QB ARG 46 - H LEU 368 lone 4 76 - 5 - 2505/4.6=2 HB3 GLU 113 - H LEU 68 lone 4 60 - 6 - 3.0/3824=1 HB VAL 104 - H LEU 68 lone 3 87 - 4 - QB ARG 46 - H LEU 68 lone 3 76 - 5 - 2505/4.8=2 HG LEU 118 - H LEU 368 lone 3 95 - 3 - HG LEU 118 - H LEU 68 lone 3 95 - 3 - HG LEU 122 - H LEU 368 lone 3 95 - 3 - HG LEU 122 - H LEU 68 lone 3 95 - 3 - HB2 LEU 93 - H ALA 416 lone 2 58 - 4 - HB2 LEU 93 - H LEU 68 lone 2 89 - 2 - HB2 LEU 93 - H ALA 116 lone 2 58 - 4 - HB2 LEU 93 - H LEU 368 lone 2 89 - 2 - HB3 GLU 81 - H LEU 368 lone 2 99 - 2 - HB3 GLU 81 - H LEU 68 lone 1 99 - 2 - HB2 ARG 74 - H LEU 368 lone 1 68 - 2 - HB2 ARG 74 - H LEU 68 lone 1 68 - 2 - HB VAL 104 - H ALA 416 lone 1 56 - 2 - HB3 GLU 125 - H LEU 368 lone 1 96 - 1 - HB VAL 104 - H ALA 116 lone 1 56 - 2 - HB3 GLU 125 - H LEU 68 lone 1 96 - 1 - HB3 GLU 81 - H ALA 416 lone 1 69 - 2 - HB3 GLU 125 - H ALA 416 lone 1 65 - 2 - HB3 GLU 81 - H ALA 116 lone 1 69 - 2 - HB3 GLU 125 - H ALA 116 lone 1 65 - 2 - QB ARG 46 - H ALA 416 lone 1 48 - 2 - QB ARG 46 - H ALA 116 lone 1 48 - 2 - HB2 ARG 74 - H ALA 416 lone 1 42 - 2 - HB2 ARG 74 - H ALA 116 lone 1 42 - 2 - HB2 GLU 53 - H LEU 368 lone 1 68 - 1 - HB2 GLU 53 - H LEU 68 lone 1 68 - 1 - HB2 GLU 53 - H ALA 416 lone 1 42 - 2 - HB2 GLU 53 - H ALA 116 lone 1 42 - 2 - QB ARG 123 - H LEU 368 lone 1 68 - 1 - QB ARG 123 - H LEU 68 lone 1 68 - 1 - QB ARG 123 - H ALA 416 lone 0 42 - 1 - QB ARG 123 - H ALA 116 lone 0 42 - 1 - Peak 975 from n15no.peaks (3.83, 8.51, 119.75 ppm; 3.82 A): 12 out of 56 assignments used, quality = 0.94: HD3 PRO 58 + H ALA 116 OK 42 97 - 44 - 1623/2.9=5, 1.8/2181=4, ~2132=4, 2.3/2178=4...(15) HD3 PRO 58 + H ALA 416 OK 42 97 - 43 - 1623/2.9=5, 1.8/2181=4, ~2132=4, 2.3/2178=4...(15) HA GLU 113 + H ALA 116 OK 24 65 - 37 - 2.9/634=5, 3842/2.9=4, ~1663=3, 5.4/3874=3...(13) HA GLU 113 + H ALA 416 OK 23 65 - 35 - 2.9/634=6, 3842/2.9=4, ~1663=3, 3824=3...(14) HD3 PRO 112 + H ALA 416 OK 21 85 - 25 - 3.6/3805=4, 2.3/3813=3, 2.3/3811=3, 5.6/634=3...(7) HD3 PRO 112 + H ALA 116 OK 21 85 - 24 - 3.6/3805=4, 2.3/3813=3, 5.6/634=3, 2.3/3811=3...(6) HA ARG 66 + H LEU 68 OK 13 44 - 30 - 6.9=17, 3.6/217=6, 7.0/2477=2, 8.4/2514=1 HA ARG 66 + H LEU 368 OK 11 44 - 26 - 3.6/217=5, 2446=4, 2438/4.6=3, 182/6.2=2...(11) HA3 GLY 110 + H ALA 416 OK 11 99 - 11 - 3.0/634=3, ~1663=2, 8.1/3805=1, 1623/2.9=1 HA3 GLY 110 + H ALA 116 OK 11 99 - 11 - 3.0/634=3, ~1663=2 HD3 PRO 58 + H LEU 368 OK 10 67 - 15 - 2156/4.6=2, 1.8/2181=2, 2164=1, 3.0/2176=1 HD2 PRO 97 + H ALA 416 OK 10 99 - 10 - HD2 PRO 97 - H ALA 116 poor 10 99 - 10 - HD3 PRO 58 - H LEU 68 poor 10 67 - 15 - 2156/4.8=2, 1.8/2181=2, 2164=1, 3.0/2176=1 HD3 PRO 98 - H ALA 116 lone 10 97 - 10 - 2.3/1563=2, 3.6/3438=1 HD3 PRO 98 - H ALA 416 lone 10 97 - 10 - 2.3/1563=2, 3.6/3438=1 HD2 PRO 97 - H LEU 368 lone 7 70 - 10 - 3.8/3367=1 HD2 PRO 97 - H LEU 68 lone 7 70 - 9 - 3.8/3367=1 HA ARG 66 - H ALA 416 lone 6 71 - 8 - 2446=1 HA ARG 66 - H ALA 116 lone 6 71 - 8 - HD3 PRO 112 - H LEU 368 lone 5 55 - 8 - 2.3/3811=1, 2.3/3813=1, 3.6/3805=1 HD3 PRO 112 - H LEU 68 lone 4 55 - 8 - 2.3/3811=1, 2.3/3813=1, 3.6/3805=1 HD3 PRO 98 - H LEU 368 lone 4 67 - 6 - HD3 PRO 98 - H LEU 68 lone 4 67 - 6 - HA GLU 113 - H LEU 368 poor 4 40 - 10 - 3824=1, 2.9/544=1 HA GLU 113 - H LEU 68 lone 4 40 - 10 - 3824=1, 2.9/544=1 HD2 PRO 40 - H LEU 368 lone 4 53 - 7 - 2.3/1563=2 HD2 PRO 40 - H LEU 68 lone 4 53 - 7 - 2.3/1563=2 HA GLU 54 - H ALA 416 lone 3 99 - 3 - HA GLU 54 - H ALA 116 lone 3 99 - 3 - HA VAL 104 - H ALA 416 lone 3 63 - 5 - HA VAL 104 - H ALA 116 lone 3 63 - 5 - HA ARG 48 - H ALA 416 lone 3 98 - 3 - 2001=2 HA ARG 48 - H ALA 116 lone 3 98 - 3 - 2001=2 HD2 PRO 40 - H ALA 416 lone 3 83 - 4 - 2.3/1563=1 HD2 PRO 40 - H ALA 116 lone 3 83 - 3 - HA VAL 104 - H LEU 368 lone 3 38 - 7 - HA VAL 104 - H LEU 68 lone 2 38 - 6 - HA ARG 48 - H LEU 368 lone 2 68 - 4 - 2001=2 QA GLY 128 - H ALA 416 lone 2 95 - 2 - QA GLY 128 - H ALA 116 lone 2 95 - 2 - HD2 PRO 126 - H ALA 416 lone 2 100 - 2 - HD2 PRO 126 - H ALA 116 lone 2 100 - 2 - HA GLU 81 - H ALA 416 lone 2 99 - 2 - HA ARG 48 - H LEU 68 lone 2 68 - 3 - 2001=2 HA GLU 81 - H ALA 116 lone 2 99 - 2 - HA3 GLY 110 - H LEU 368 lone 1 70 - 2 - HA3 GLY 110 - H LEU 68 lone 1 70 - 2 - HA GLU 81 - H LEU 368 lone 1 69 - 2 - HA GLU 81 - H LEU 68 lone 1 69 - 2 - HA GLU 54 - H LEU 368 lone 1 70 - 2 - HA GLU 54 - H LEU 68 lone 1 70 - 2 - HD2 PRO 126 - H LEU 368 lone 1 72 - 1 - HD2 PRO 126 - H LEU 68 lone 1 72 - 1 - QA GLY 128 - H LEU 368 lone 0 64 - 1 - QA GLY 128 - H LEU 68 lone 0 64 - 1 - Peak 976 from n15no.peaks (2.10, 8.51, 119.75 ppm; 3.35 A): 7 out of 64 assignments used, quality = 0.93: QB GLN 59 + H ALA 116 OK 38 96 - 40 - 2211=6, 2.5/2219=4, 2.5/2223=4, ~1622=3...(17) QB GLN 59 + H ALA 416 OK 36 96 - 38 - 2211=5, 2.5/2219=3, 2.5/2223=3, ~1622=3...(17) QB GLU 114 + H ALA 116 OK 36 90 - 39 - 6.7=13, 4.0/565=6, 2.5/3874=6, 5.0/982=5...(9) QB GLU 67 + H LEU 68 OK 31 46 - 67 - 4.0=60, 3.4/217=5, 2.5/2477=4, 2464/4.8=2...(9) HB3 PRO 58 + H ALA 116 OK 29 76 - 38 - 2138/2.9=5, ~1625=4, ~2132=4, 2.3/2178=3...(15) HB3 PRO 58 + H ALA 416 OK 28 76 - 38 - 2138/2.9=5, ~1625=4, ~2132=4, 2.3/2178=3...(15) QB GLU 114 + H ALA 416 OK 28 90 - 31 - 4.0/565=4, 2.5/3874=4, 3859/4.6=3, 5.0/982=3...(10) HB2 PRO 112 - H ALA 416 OK 26 100 - 26 - 2.3/3805=4, 3.9/634=3, 2.3/3813=2, 2.3/3811=2...(10) HB2 PRO 112 - H ALA 116 OK 26 100 - 26 - 2.3/3805=4, 3.9/634=3, 2.3/3813=2, 2.3/3811=2...(10) QB GLU 67 - H LEU 368 OK 14 46 - 30 - 3.4/217=4, 2.5/2476=3, 5.2/2517=3, 2.5/2477=3...(18) HB2 LEU 118 - H ALA 116 OK 10 76 - 14 - 5.5/1693=3, 7.6/1662=2, 6.9/533=2, 3907/4.6=1 HG2 PRO 109 - H ALA 416 lone 9 99 - 9 - 1685/3.6=2, 3889/3.6=2, 5.0/634=1, 1282/4.6=1 HB2 LEU 118 - H ALA 416 poor 9 76 - 12 - 5.5/1693=2, 6.9/533=1, 3907/4.6=1 HG2 PRO 109 - H ALA 116 lone 9 99 - 9 - 1685/3.7=2, 3889/3.6=2, 5.0/634=1, 1282/4.6=1 HG3 PRO 98 - H ALA 116 lone 8 100 - 7 - 1563=1 HG3 PRO 98 - H ALA 416 lone 7 100 - 7 - 1563=1 QB GLN 59 - H LEU 368 poor 7 65 - 11 - 2211=2, 2.5/2223=1, 2.5/2219=1 QB GLN 59 - H LEU 68 poor 7 65 - 11 - 2211=2, 2.5/2223=1, 2.5/2219=1 HG3 PRO 97 - H ALA 416 lone 6 100 - 6 - HG3 PRO 97 - H ALA 116 lone 6 100 - 6 - HB2 GLU 60 - H ALA 116 lone 5 63 - 8 - 5.8/2211=1 HB2 PRO 112 - H LEU 368 lone 5 72 - 7 - 2.3/3805=1 HB2 GLU 60 - H ALA 416 lone 5 63 - 8 - 5.8/2211=1 HB2 PRO 112 - H LEU 68 lone 5 72 - 7 - 2.3/3805=1 QB GLU 67 - H ALA 416 lone 5 73 - 6 - HB3 PRO 58 - H LEU 368 lone 5 48 - 10 - 3.0/2181=1, 2140/4.6=1 HB3 PRO 58 - H LEU 68 lone 5 48 - 10 - 3.0/2181=1, 2140/4.8=1 QB GLU 67 - H ALA 116 lone 5 73 - 6 - QB GLU 114 - H LEU 368 lone 4 59 - 7 - 2.5/3874=1 QB GLU 114 - H LEU 68 lone 4 59 - 7 - 2.5/3874=1 HG3 PRO 97 - H LEU 368 lone 4 72 - 5 - HG3 PRO 97 - H LEU 68 lone 4 72 - 5 - HB3 PRO 38 - H ALA 416 lone 4 87 - 4 - HB3 PRO 38 - H ALA 116 lone 4 87 - 4 - QB GLN 105 - H ALA 416 lone 3 100 - 3 - QB GLN 105 - H ALA 116 lone 3 100 - 3 - QB GLU 85 - H ALA 416 lone 3 71 - 4 - QB GLU 85 - H ALA 116 lone 3 71 - 4 - QB PRO 75 - H ALA 416 lone 3 98 - 3 - HG3 PRO 40 - H LEU 368 lone 3 64 - 5 - 1563=1 QB PRO 75 - H ALA 116 lone 3 98 - 3 - HG3 PRO 40 - H ALA 416 lone 3 95 - 3 - HG3 PRO 40 - H LEU 68 lone 3 64 - 5 - 1563=1 HG3 PRO 40 - H ALA 116 lone 3 95 - 3 - QB GLN 105 - H LEU 368 lone 3 72 - 4 - HG3 PRO 98 - H LEU 68 lone 3 71 - 4 - HG3 PRO 98 - H LEU 368 lone 3 71 - 4 - QB GLN 105 - H LEU 68 lone 2 72 - 3 - HB2 GLU 60 - H LEU 368 lone 2 38 - 5 - HB2 GLU 60 - H LEU 68 lone 2 38 - 4 - HB3 PRO 38 - H LEU 368 lone 2 56 - 3 - HB3 PRO 38 - H LEU 68 lone 2 56 - 3 - QB GLU 85 - H LEU 368 lone 1 44 - 3 - QB GLU 85 - H LEU 68 lone 1 44 - 3 - HB2 LEU 118 - H LEU 368 lone 1 48 - 3 - HB2 LEU 118 - H LEU 68 lone 1 48 - 3 - QB PRO 75 - H LEU 68 lone 1 68 - 2 - HG2 PRO 109 - H LEU 368 lone 1 69 - 1 - HG2 PRO 109 - H LEU 68 lone 1 69 - 1 - QG PRO 126 - H ALA 416 lone 1 57 - 1 - QG PRO 126 - H ALA 116 lone 1 57 - 1 - QB PRO 75 - H LEU 368 lone 1 68 - 1 - QG PRO 126 - H LEU 368 lone 0 34 - 1 - QG PRO 126 - H LEU 68 lone 0 34 - 1 - Peak 977 from n15no.peaks (0.28, 8.51, 119.75 ppm; 4.76 A): 3 out of 16 assignments used, quality = 0.95: QD2 LEU 62 + H ALA 416 OK 71 100 - 72 - 2.1/978=14, 1618/2.9=14, ~1619=12, 1678/3.6=9...(18) QD2 LEU 62 + H ALA 116 OK 71 100 - 71 - 2.1/978=14, 1618/2.9=14, ~1619=12, 1678/3.7=9...(17) QD1 LEU 73 + H ALA 416 OK 37 100 - 37 - 1618/2.9=7, 1678/3.6=6, 3.1/978=4, 3.1/981=4...(10) QD1 LEU 73 - H ALA 116 OK 36 100 - 36 - 1618/2.9=7, 1678/3.7=5, 3.1/978=4, 3.1/981=3...(9) QD2 LEU 62 - H LEU 368 OK 16 71 - 22 - 2310/4.6=3, 2314=2, 948/7.9=2, 2.1/978=2...(6) QD2 LEU 62 - H LEU 68 OK 15 71 - 21 - 2310/4.6=3, 2314=2, 948/7.9=2, 2.1/978=2 QD1 LEU 73 - H LEU 368 OK 12 72 - 17 - 3.1/971=2, ~195=2, 948/7.9=2, ~196=2...(6) QD1 LEU 73 - H LEU 68 OK 12 72 - 17 - 3.1/971=2, ~195=2, 948/7.9=2, ~196=2...(6) HB3 ARG 44 - H ALA 416 lone 9 93 - 9 - 1678/3.6=1, 1618/2.9=1 HB3 ARG 44 - H ALA 116 lone 9 93 - 9 - 1678/3.7=1, 1618/2.9=1 HB3 ARG 44 - H LEU 368 lone 6 62 - 9 - ~2488=1, 1811/4.0=1 HB3 ARG 44 - H LEU 68 lone 6 62 - 9 - ~2488=1, 1811/4.0=1 ?HB3 LEU 73 - H ALA 416 lone 0 39 - 1 - ?HB3 LEU 73 - H ALA 116 lone 0 39 - 1 - ?HB3 LEU 73 - H LEU 368 lone 0 23 - 1 - ?HB3 LEU 73 - H LEU 68 lone 0 23 - 1 - Peak 978 from n15no.peaks (0.49, 8.51, 119.75 ppm; 4.44 A): 6 out of 8 assignments used, quality = 0.95: QD1 LEU 62 + H ALA 416 OK 68 96 - 71 - 1619/2.9=17, 2305=9, 2.1/977=8, 1299/4.5=8...(19) QD1 LEU 62 + H ALA 116 OK 67 96 - 71 - 1619/2.9=17, 2305=9, 2.1/977=8, ~1618=8...(19) ?HB3 LEU 73 + H ALA 416 OK 22 70 - 31 - 1679/3.6=8, 1619/2.9=5, 1288/4.6=4, 1299/4.5=3...(6) ?HB3 LEU 73 + H ALA 116 OK 21 70 - 29 - 1679/3.7=7, 1619/2.9=5, 1288/4.6=4, 1299/4.6=3...(6) QD1 LEU 62 + H LEU 368 OK 10 65 - 16 - 2305=2, 2.1/2314=2, 3.1/2297=1, 2306/7.9=1 QD1 LEU 62 + H LEU 68 OK 10 65 - 16 - 2305=2, 2.1/2314=2 ?HB3 LEU 73 - H LEU 368 lone 2 43 - 4 - ?HB3 LEU 73 - H LEU 68 lone 2 43 - 4 - Peak 979 from n15no.peaks (0.75, 8.51, 119.75 ppm; 4.39 A): 8 out of 24 assignments used, quality = 0.89: QD2 LEU 89 + H ALA 416 OK 32 90 - 36 - 3198=4, 1680/3.6=3, 2.1/3196=3, 1287/4.6=3...(14) QD2 LEU 89 + H ALA 116 OK 32 90 - 35 - 3198=4, 1680/3.7=3, 2.1/3196=3, 1287/4.6=3...(14) QD1 LEU 65 + H ALA 416 OK 25 100 - 25 - 1680/3.6=5, 1287/4.6=3, 792/2.9=2, 792/3.6=2...(6) QD1 LEU 65 + H ALA 116 OK 25 100 - 25 - 1680/3.7=4, 1287/4.6=3, 792/3.0=2, 792/3.6=2...(6) QD1 LEU 65 + H LEU 368 OK 21 72 - 29 - 957/4.6=4, 2427/6.2=3, 2431/6.6=2, 2.1/980=2...(13) ?HB3 LEU 73 + H ALA 416 OK 20 96 - 21 - 1680/3.6=6, 1287/4.6=6, 1279/8.0=3 ?HB3 LEU 73 + H ALA 116 OK 20 96 - 21 - 1680/3.7=6, 1287/4.6=5, 1279/7.8=3 QD1 LEU 65 + H LEU 68 OK 18 72 - 25 - 957/4.6=4, 2427/6.5=3, 6.3/2446=2, 946/7.9=2...(9) QD2 LEU 89 - H LEU 368 OK 16 59 - 26 - 3198=3, 4.8/404=2, 3.1/3189=2, 2.1/3196=2...(13) QD1 LEU 87 - H ALA 416 OK 15 93 - 17 - 1680/3.6=2, 1287/4.6=2, 5.0/365=1, 2.1/980=1 QD1 LEU 87 - H ALA 116 OK 15 93 - 16 - 1287/4.6=2, 1680/3.7=2, 5.0/365=1, 2.1/980=1 QD2 LEU 89 - H LEU 68 OK 15 59 - 25 - 3198=3, 4.8/404=2, 3.1/3189=2, 2.1/3196=2...(12) QD1 LEU 87 - H LEU 368 OK 13 62 - 21 - 5.0/365=2, 3095/4.6=1, 4.6/366=1, 2427/6.2=1...(9) QD1 LEU 87 - H LEU 68 OK 12 62 - 20 - 5.0/365=2, 3095/4.6=1, 2556/5.8=1, 4.6/366=1...(7) QD1 LEU 84 - H LEU 68 OK 11 62 - 18 - 3003/5.2=3, 3027/7.9=2, 2556/5.8=2, 990/7.5=1...(8) QD1 LEU 84 - H LEU 368 OK 11 62 - 18 - 3003/5.3=3, 3027/7.9=2, 2563/6.6=2, 2560/6.6=2...(7) ?HB3 LEU 73 - H LEU 368 OK 10 65 - 16 - 2556/6.4=2, 957/4.6=2, 2560/6.6=2, 2563/6.6=2...(7) ?HB3 LEU 73 - H LEU 68 OK 10 65 - 16 - 2556/5.8=2, 957/4.6=2, 990/7.5=1, 2560/7.5=1...(7) QD1 LEU 84 - H ALA 416 lone 7 93 - 8 - 1680/3.6=1, 1287/4.6=1 QD1 LEU 84 - H ALA 116 lone 7 93 - 7 - 1680/3.7=1 QD2 LEU 45 - H ALA 416 lone 5 73 - 6 - QD2 LEU 45 - H ALA 116 lone 5 73 - 6 - QD2 LEU 45 - H LEU 368 lone 3 46 - 7 - QD2 LEU 45 - H LEU 68 lone 3 46 - 6 - Peak 980 from n15no.peaks (0.98, 8.51, 119.75 ppm; 3.87 A): 12 out of 20 assignments used, quality = 0.94: QD2 LEU 68 + H LEU 68 OK 51 66 - 78 - 4.8=52, 196/3.0=12, 2.1/2514=8, ~195=8...(16) QD2 LEU 68 + H LEU 368 OK 48 66 - 73 - 196/3.0=12, 2534=10, 2.1/2514=7, 2489/4.0=7...(26) QG2 VAL 119 + H ALA 116 OK 24 100 - 24 - ~3883=3, 1759/3.0=3, 8.9/1662=3, ~3959=2...(8) QG2 VAL 119 + H ALA 416 OK 22 100 - 22 - ~3883=3, 1759/2.9=3, ~3959=2, ~3960=2...(7) HG LEU 65 + H LEU 368 OK 14 72 - 19 - 956/4.6=3, 2463/4.0=2, 2.1/979=2, 2457/5.3=2...(12) ?HB3 LEU 73 + H LEU 368 OK 13 72 - 18 - 196/3.0=3, 201/4.0=3, 2489/4.0=3, 956/4.6=2...(7) ?HB3 LEU 73 + H LEU 68 OK 12 72 - 17 - 196/3.0=3, 1898/4.0=2, 2489/4.0=2, 956/4.6=2...(7) HG LEU 65 + H LEU 68 OK 12 72 - 17 - 956/4.6=3, 2.1/979=2, 2463/4.0=2, 2457/5.2=1...(9) QD2 LEU 68 + H ALA 416 OK 11 97 - 11 - 2534=1, 2.1/2514=1 HG LEU 65 + H ALA 416 OK 10 100 - 10 - 2.1/979=2 QD2 LEU 68 + H ALA 116 OK 10 97 - 10 - 2534=1, 2.1/2514=1 HG LEU 65 + H ALA 116 OK 10 100 - 10 - 2.1/979=2 QG2 VAL 119 - H LEU 368 poor 8 71 - 11 - 2451/5.3=1, 956/4.6=1 QG2 VAL 119 - H LEU 68 poor 8 71 - 11 - 2451/5.2=1, 956/4.6=1 QD2 LEU 87 - H ALA 416 lone 8 81 - 10 - 2.1/979=1, 5.0/365=1 QD2 LEU 87 - H ALA 116 lone 8 81 - 9 - 2.1/979=1 ?HB3 LEU 73 - H ALA 416 lone 7 100 - 7 - 1911/2.9=2 ?HB3 LEU 73 - H ALA 116 lone 6 100 - 6 - 1911/2.9=2 QD2 LEU 87 - H LEU 368 poor 6 51 - 11 - 5.0/365=1, 4.6/366=1, 2.1/979=1 QD2 LEU 87 - H LEU 68 poor 6 51 - 11 - 5.0/365=1, 2.1/979=1 Peak 981 from n15no.peaks (1.25, 8.51, 119.75 ppm; 2.97 A): 1 out of 16 assignments used, quality = 1.00: QB ALA 116 + H ALA 116 OK 100 100 - 100 - 2.9=100 QB ALA 116 - H ALA 416 OK 35 100 - 36 - 1662=7, 3.7/533=4, 1294/4.5=4, 519/2.9=3...(12) HB2 LEU 73 - H ALA 416 OK 15 99 - 15 - 1.8/978=2, 1285/4.6=1, 3.1/977=1, 518/2.9=1...(6) HB2 LEU 73 - H ALA 116 OK 15 99 - 15 - 1.8/978=2, 3.1/977=1, 1285/4.6=1, 518/3.0=1 QB ALA 116 - H LEU 368 lone 5 71 - 7 - 1662=1 QB ALA 116 - H LEU 68 lone 5 71 - 7 - 1662=1 HB2 LEU 73 - H LEU 368 lone 4 70 - 6 - 1.8/971=1 HB2 LEU 73 - H LEU 68 lone 4 70 - 6 - 1.8/971=1 ?HB3 LEU 73 - H ALA 416 lone 3 92 - 4 - ?HB3 LEU 73 - H ALA 116 lone 3 92 - 3 - HG3 GLN 91 - H ALA 416 lone 1 63 - 2 - HG3 GLN 91 - H ALA 116 lone 1 63 - 2 - ?HB3 LEU 73 - H LEU 368 lone 1 61 - 1 - ?HB3 LEU 73 - H LEU 68 lone 1 61 - 1 - HG3 GLN 91 - H LEU 368 lone 0 38 - 1 - HG3 GLN 91 - H LEU 68 lone 0 38 - 1 - Peak 982 from n15no.peaks (1.40, 8.51, 119.75 ppm; 3.25 A): 4 out of 16 assignments used, quality = 0.95: QB ALA 115 + H ALA 116 OK 82 100 - 82 - 3.7=67, 2.9/565=8, 4.6/1662=6, 2.1/966=6...(14) QB ALA 115 + H ALA 416 OK 42 100 - 42 - 1691=8, 2.9/565=6, 1690/4.6=4, 1295/4.5=3...(15) HG LEU 62 + H ALA 416 OK 33 99 - 34 - 2.1/978=6, ~1619=5, 2.1/977=4, ~1618=4...(11) HG LEU 62 + H ALA 116 OK 33 99 - 33 - 2.1/978=6, ~1619=5, 2.1/977=4, ~1618=4...(11) QB ALA 115 - H LEU 368 lone 6 71 - 8 - 1691=1, 2.9/565=1 QB ALA 115 - H LEU 68 lone 5 71 - 8 - 1691=1 HB3 LEU 45 - H ALA 416 lone 4 97 - 4 - HB3 LEU 45 - H ALA 116 lone 4 97 - 4 - HG LEU 62 - H LEU 368 lone 4 69 - 5 - HG LEU 62 - H LEU 68 lone 4 69 - 5 - HB3 LEU 45 - H LEU 368 lone 1 66 - 2 - HB3 LEU 45 - H LEU 68 lone 1 66 - 2 - ?HB3 LEU 73 - H ALA 416 lone 0 77 - 1 - ?HB3 LEU 73 - H ALA 116 lone 0 77 - 1 - ?HB3 LEU 73 - H LEU 368 lone 0 48 - 0 - ?HB3 LEU 73 - H LEU 68 lone 0 48 - 0 - Peak 983 from n15no.peaks (1.52, 8.51, 119.75 ppm; 3.71 A): 4 out of 40 assignments used, quality = 0.96: QB ALA 117 + H ALA 116 OK 68 100 - 68 - 5.2=37, 1296/4.6=12, 4.7/1662=8, ~1294=7...(12) HB3 LEU 68 + H LEU 68 OK 59 68 - 87 - 4.0=79, 3.1/2514=6, 3.1/2534=6, 3.0/2528=5...(13) HB3 LEU 68 + H LEU 368 OK 45 68 - 67 - 2491/4.0=7, 1.8/2521=7, 2490/4.6=7, 2494/3.0=7...(23) QB ALA 117 + H ALA 416 OK 40 100 - 40 - 2.9/533=7, 1693=7, 1296/4.5=5, 4.7/981=4...(15) QB ALA 63 - H ALA 416 OK 11 71 - 15 - 5.8/978=4, 5.8/977=2, 5.8/2297=2, 1693=2...(7) QB ALA 63 - H ALA 116 OK 11 71 - 15 - 5.8/978=4, 5.8/977=2, 5.8/2297=2, 1693=2...(7) HG3 ARG 70 - H LEU 368 poor 10 71 - 14 - 2596/3.6=3, 2494/3.0=2, 2603/7.6=1, 2493/4.0=1...(7) HG3 ARG 70 - H LEU 68 poor 9 71 - 13 - 2596/3.6=3, 2494/3.0=2, 2603/7.5=2, 2503/4.8=1...(6) HB3 LEU 68 - H ALA 416 lone 9 98 - 9 - 1.8/2521=1, 3.0/2517=1 HB3 LEU 68 - H ALA 116 lone 8 98 - 8 - HB2 LEU 96 - H ALA 416 lone 7 83 - 8 - 3.2/3358=1 HB2 LEU 96 - H ALA 116 lone 7 83 - 8 - 3.2/3358=1 HB2 LEU 96 - H LEU 368 poor 7 53 - 12 - 3.0/3367=1, 2494/3.0=1, 3365=1 HB2 LEU 96 - H LEU 68 poor 6 53 - 12 - 3.0/3367=1, 914/3.0=1, 3365=1 QB ALA 117 - H LEU 368 lone 6 72 - 8 - 1693=2, 2.9/533=1 QB ALA 117 - H LEU 68 lone 6 72 - 8 - 1693=2, 2.9/533=1 HB3 ARG 78 - H LEU 368 lone 5 71 - 6 - 2783/5.3=1 HB3 ARG 78 - H LEU 68 lone 4 71 - 6 - 2783/5.2=1 QB ALA 63 - H LEU 368 lone 3 44 - 7 - 2225/3.6=1 QB ALA 63 - H LEU 68 lone 3 44 - 7 - 2225/3.6=1 HB2 ARG 44 - H LEU 368 lone 2 49 - 5 - HG3 ARG 70 - H ALA 416 lone 2 100 - 2 - QG ARG 108 - H ALA 416 lone 2 100 - 2 - 7.2/634=1 HG3 ARG 70 - H ALA 116 lone 2 100 - 2 - HB2 ARG 44 - H LEU 68 lone 2 49 - 5 - QG ARG 108 - H ALA 116 lone 2 100 - 2 - 7.2/634=1 HB2 ARG 44 - H ALA 416 lone 2 78 - 3 - HB2 ARG 44 - H ALA 116 lone 2 78 - 3 - HB3 ARG 78 - H ALA 416 lone 2 100 - 2 - HB3 ARG 78 - H ALA 116 lone 2 100 - 2 - HB3 LYS 80 - H LEU 368 lone 2 42 - 5 - 3.0/2891=2 HB3 LYS 80 - H LEU 68 lone 2 42 - 5 - 3.0/2891=1 QG ARG 108 - H LEU 68 lone 1 71 - 2 - QG ARG 108 - H LEU 368 lone 1 71 - 2 - HB3 LYS 80 - H ALA 416 lone 1 68 - 2 - HB3 LYS 80 - H ALA 116 lone 1 68 - 2 - ?HB3 LEU 73 - H ALA 416 lone 0 59 - 0 - ?HB3 LEU 73 - H ALA 116 lone 0 59 - 0 - ?HB3 LEU 73 - H LEU 368 lone 0 36 - 1 - ?HB3 LEU 73 - H LEU 68 lone 0 36 - 1 - Peak 984 from n15no.peaks (2.59, 8.59, 120.69 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.89: HB2 CYS 69 + H CYS 69 OK 75 96 - 78 - 4.0=68, 1.8/986=17, 4.3/194=6, 7.1/2515=2...(6) HB2 CYS 69 + H CYS 369 OK 55 96 - 57 - 1.8/986=12, 2552=11, 3.0/218=9, 205/3.0=8...(16) HG2 MET 83 - H CYS 369 lone 5 99 - 5 - HG2 MET 83 - H CYS 69 lone 5 99 - 5 - HD3 ARG 44 - H CYS 369 lone 4 85 - 5 - HD3 ARG 44 - H CYS 69 lone 4 85 - 5 - HB3 PHE 50 - H CYS 369 lone 4 71 - 5 - 2009/5.2=3 HB3 PHE 50 - H CYS 69 lone 4 71 - 5 - 2009/5.2=3 HB2 PRO 97 - H CYS 369 lone 3 99 - 3 - HB2 PRO 97 - H CYS 69 lone 3 99 - 3 - Peak 986 from n15no.peaks (2.51, 8.59, 120.69 ppm; 3.53 A): 4 out of 6 assignments used, quality = 0.93: HB3 CYS 69 + H CYS 69 OK 77 99 - 78 - 4.0=67, 1.8/984=17, 4.3/194=6, 2499/5.2=2...(6) HB3 CYS 69 + H CYS 369 OK 57 99 - 58 - 1.8/984=12, 2545=11, 3.0/218=9, 208/3.0=8...(16) HG2 GLN 59 + H CYS 369 OK 12 96 - 12 - 2224=2, 1.8/2220=2, 2.5/2212=2, 204/3.0=1 HG2 GLN 59 + H CYS 69 OK 12 96 - 12 - 2224=2, 1.8/2220=2, 2.5/2212=2, 204/3.0=1 HG2 PRO 112 - H CYS 369 lone 5 78 - 6 - HG2 PRO 112 - H CYS 69 lone 5 78 - 6 - Peak 987 from n15no.peaks (2.13, 8.59, 120.69 ppm; 3.75 A): 5 out of 28 assignments used, quality = 0.90: HB2 LEU 68 + H CYS 69 OK 45 57 - 79 - 4.3=66, 3.1/2515=8, 3.1/2535=7, 4.0/959=7...(10) QB GLU 67 + H CYS 69 OK 43 97 - 45 - 6.2=23, 4.0/959=7, 3.4/199=4, 6.2/2515=3...(11) QB GLU 67 + H CYS 369 OK 40 97 - 42 - 4.0/959=6, 2250=5, 3.4/199=4, 5.2/2518=4...(19) HB2 LEU 68 + H CYS 369 OK 32 57 - 55 - 3.1/2515=8, 1.8/2526=7, 3.0/2518=6, 3.1/2535=6...(19) QB GLN 71 + H CYS 69 OK 21 99 - 22 - 8.9=7, 6.0/194=4, 8.2/984=2, 8.2/986=2...(6) QB GLN 71 - H CYS 369 OK 16 99 - 16 - 6.0/194=3, 7.9/218=2, 2629/7.6=2, ~1386=2...(7) HB2 GLU 60 - H CYS 369 OK 14 99 - 14 - 1.8/2251=2, 2250=2, 3.0/2245=1, 4.2/174=1...(6) HB2 GLU 60 - H CYS 69 OK 14 99 - 14 - 1.8/2251=2, 2250=2, 3.0/2245=1, 4.2/174=1...(6) QB GLN 59 - H CYS 369 OK 11 76 - 14 - 2.5/986=2, 2212=2, 2.5/2220=2, 2.5/2210=1 QB GLN 59 - H CYS 69 OK 11 76 - 14 - 2.5/986=2, 2212=2, 2.5/2220=2, 2.5/2210=1 HB3 GLN 64 - H CYS 369 lone 6 99 - 6 - 2464/5.2=1 HB3 GLN 64 - H CYS 69 lone 5 99 - 5 - HG3 PRO 40 - H CYS 369 lone 4 78 - 5 - HG3 MET 83 - H CYS 369 lone 4 89 - 5 - 1.8/984=1 HG3 PRO 40 - H CYS 69 lone 4 78 - 5 - HG3 MET 83 - H CYS 69 lone 4 89 - 4 - 1.8/984=1 HB2 LEU 118 - H CYS 369 lone 3 96 - 3 - 3907/4.6=1 HB2 LEU 118 - H CYS 69 lone 3 96 - 3 - QB GLU 114 - H CYS 369 lone 3 85 - 3 - QB GLU 114 - H CYS 69 lone 3 85 - 3 - HG2 PRO 109 - H CYS 369 lone 2 65 - 3 - 2.3/4085=1 HG2 PRO 109 - H CYS 69 lone 2 65 - 3 - QB GLU 85 - H CYS 369 lone 2 97 - 2 - QG GLU 53 - H CYS 369 lone 2 83 - 2 - QB GLU 85 - H CYS 69 lone 1 97 - 2 - QG GLU 53 - H CYS 69 lone 1 83 - 2 - QG GLU 90 - H CYS 369 lone 1 99 - 1 - QG GLU 90 - H CYS 69 lone 1 99 - 1 - Peak 988 from n15no.peaks (3.14, 7.96, 118.73 ppm; 3.97 A): 4 out of 6 assignments used, quality = 0.96: HA CYS 69 + H ARG 70 OK 68 68 - 100 - 3.6=100 HD3 ARG 70 + H ARG 370 OK 55 78 - 71 - 3.0/2607=9, 1.8/2599=7, 3.3/989=6, 3.0/2603=6...(28) HD3 ARG 70 + H ARG 70 OK 52 78 - 67 - 6.4=24, 3.3/989=10, 3.0/2607=10, 3.0/2603=7...(14) HA CYS 69 + H ARG 370 OK 34 68 - 51 - 3.0/194=10, 218/4.6=6, 3.0/2544=6, 3.0/2551=6...(16) HD3 ARG 108 - H ARG 370 OK 18 100 - 18 - 3653=2, 1.8/3656=2, 273/4.6=2, 1188/3.0=2...(6) HD3 ARG 108 - H ARG 70 OK 18 100 - 18 - 1.8/3656=2, 3653=2, 273/4.6=2, 1188/2.9=2...(6) Peak 989 from n15no.peaks (2.00, 7.96, 118.73 ppm; 3.15 A): 2 out of 30 assignments used, quality = 0.90: QB ARG 70 + H ARG 70 OK 80 89 - 90 - 3.3=84, 2.5/2607=6, 2.5/2603=4, ~1193=4...(14) QB ARG 70 + H ARG 370 OK 51 89 - 58 - 2.5/197=7, 2.5/2607=6, 215/3.0=6, 3.3/988=4...(36) HG LEU 93 - H ARG 370 OK 17 100 - 17 - ~3276=3, ~3275=3, 2.1/3293=3, 2.1/3299=3 HG LEU 93 - H ARG 70 OK 17 100 - 17 - ~3276=3, ~3275=3, 2.1/3293=3, 2.1/3299=3 HB2 PRO 109 - H ARG 370 OK 17 100 - 17 - 3704=2, 3.0/197=2, 1.8/3701=2, 2.3/3698=1 QG PRO 75 - H ARG 370 OK 16 98 - 16 - ~2688=3, ~2687=3, ~1188=2, 212/3.0=2 HB2 PRO 109 - H ARG 70 OK 16 100 - 16 - 3704=2, 3.0/197=2, 1.8/3701=2, 2.3/3698=1 QG PRO 75 - H ARG 70 OK 16 98 - 16 - ~2688=3, ~2687=3, ~1188=2, 212/2.9=2 HB2 ARG 103 - H ARG 370 lone 10 100 - 10 - 3569=1, 3.0/196=1 HB2 ARG 103 - H ARG 70 lone 10 100 - 10 - 3569=1, 3.0/196=1 HB3 GLU 60 - H ARG 370 lone 3 98 - 3 - QB GLU 76 - H ARG 370 lone 3 100 - 3 - QB GLU 76 - H ARG 70 lone 3 100 - 3 - HB3 GLU 60 - H ARG 70 lone 3 98 - 3 - QB GLN 82 - H ARG 70 lone 2 100 - 2 - QB GLN 82 - H ARG 370 lone 2 100 - 2 - HB3 PRO 98 - H ARG 70 lone 2 99 - 2 - HB3 PRO 98 - H ARG 370 lone 2 99 - 2 - HB2 GLU 53 - H ARG 370 lone 1 78 - 2 - HB2 GLU 53 - H ARG 70 lone 1 78 - 2 - QB ARG 123 - H ARG 370 lone 1 78 - 1 - QB ARG 123 - H ARG 70 lone 1 78 - 1 - HB2 GLU 113 - H ARG 370 lone 1 81 - 1 - HB2 GLU 113 - H ARG 70 lone 1 81 - 1 - HB3 PRO 126 - H ARG 370 lone 1 93 - 1 - HB3 PRO 126 - H ARG 70 lone 1 93 - 1 - HB2 GLU 81 - H ARG 370 lone 0 87 - 0 - HB2 GLU 81 - H ARG 70 lone 0 87 - 0 - QB GLU 54 - H ARG 370 lone 0 78 - 0 - QB GLU 54 - H ARG 70 lone 0 78 - 0 - Peak 990 from n15no.peaks (0.74, 7.96, 118.73 ppm; 4.03 A): 10 out of 12 assignments used, quality = 0.94: QD1 LEU 84 + H ARG 370 OK 44 100 - 44 - 2996/3.0=16, 3026/4.6=6, 2573/3.2=5, 2574/5.0=4...(13) QD1 LEU 84 + H ARG 70 OK 44 100 - 44 - 2996/2.9=16, 3026/4.6=6, 2573/3.3=5, 2574/4.9=4...(13) ?HB3 LEU 73 + H ARG 370 OK 22 95 - 23 - 2573/3.2=3, 2556/3.6=3, 2574/5.0=3, 2572/5.0=3...(9) ?HB3 LEU 73 + H ARG 70 OK 22 95 - 23 - 2573/3.3=3, 2556/3.6=3, 2574/4.9=3, 2572/4.9=3...(9) QD1 LEU 65 + H ARG 370 OK 19 95 - 20 - 2573/3.2=2, 2556/3.6=2, 2563/4.4=2, 2560/4.4=2...(9) QD1 LEU 65 + H ARG 70 OK 18 95 - 19 - 2573/3.3=2, 2556/3.6=2, 2563/4.3=2, 2560/4.3=1...(9) QD1 LEU 87 + H ARG 370 OK 18 100 - 18 - 6.6/992=3, 2560/4.4=2, 2573/3.2=2, 2563/4.4=2...(7) QD1 LEU 87 + H ARG 70 OK 18 100 - 18 - 6.6/992=3, 2560/4.3=2, 2573/3.3=2, 2563/4.3=1...(7) QD2 LEU 89 + H ARG 370 OK 18 100 - 18 - 6.5/992=3, 3185/3.6=2, 2573/3.2=2, 2560/4.4=2...(7) QD2 LEU 89 + H ARG 70 OK 17 100 - 17 - 6.5/992=3, 3185/3.6=2, 2573/3.3=2, 2560/4.3=2...(7) QD2 LEU 45 - H ARG 370 lone 9 97 - 9 - 8.1/97=2, 2573/3.2=1 QD2 LEU 45 - H ARG 70 lone 9 97 - 9 - 8.1/97=2, 2573/3.3=1 Peak 991 from n15no.peaks (0.94, 7.96, 118.73 ppm; 4.51 A): 6 out of 12 assignments used, quality = 0.96: QD1 LEU 93 + H ARG 370 OK 48 97 - 49 - 3275/3.0=12, 3299=8, ~3276=8, 2.1/3293=8...(13) QD1 LEU 93 + H ARG 70 OK 47 97 - 49 - 3275/2.9=12, 3299=8, ~3276=8, 2.1/3293=8...(13) ?HB3 LEU 73 + H ARG 370 OK 41 100 - 41 - 1904/3.0=10, 2559/4.4=6, 2555/3.6=5, 2564/4.4=4...(14) ?HB3 LEU 73 + H ARG 70 OK 40 100 - 40 - 1904/2.9=11, 2559/4.3=6, 2555/3.6=5, 2564/4.3=4...(12) QD2 LEU 68 + H ARG 70 OK 34 73 - 46 - 7.4=23, 5.2/194=9, 196/6.5=4, 2505/3.3=3...(10) QD1 LEU 118 - H ARG 370 OK 32 95 - 34 - 3940/3.0=5, 3922=5, 2.1/3917=4, ~3939=3...(13) QD2 LEU 68 + H ARG 370 OK 32 73 - 44 - 5.2/194=7, 2535/4.6=6, 196/7.0=3, 201/6.7=3...(18) QD1 LEU 118 - H ARG 70 OK 32 95 - 33 - 3940/2.9=5, 3922=5, 2.1/3917=3, ~3939=3...(13) QD2 LEU 118 - H ARG 370 OK 17 57 - 30 - 2.1/3922=4, ~3940=3, 3.8/196=3, 3939/3.0=3...(13) QD2 LEU 118 - H ARG 70 OK 17 57 - 29 - 2.1/3922=4, ~3940=3, 3.8/196=3, 3939/2.9=3...(13) HB3 LEU 96 - H ARG 370 lone 7 71 - 9 - 3.2/3356=1, 2559/4.4=1 HB3 LEU 96 - H ARG 70 lone 7 71 - 9 - 3.2/3356=1, 2559/4.3=1 Peak 992 from n15no.peaks (1.11, 7.96, 118.73 ppm; 4.64 A): 6 out of 6 assignments used, quality = 0.78: QG2 VAL 88 + H ARG 370 OK 36 100 - 36 - 2557/4.4=9, 2561/4.4=9, 2554/3.6=8, 2.1/3152=3...(11) QG2 VAL 88 + H ARG 70 OK 36 100 - 36 - 2557/4.3=9, 2561/4.3=9, 2554/3.6=8, 2.1/3152=3...(11) ?HB3 LEU 73 + H ARG 370 OK 15 99 - 15 - 2561/4.4=5, 2557/4.4=5, 2554/3.6=4 ?HB3 LEU 73 + H ARG 70 OK 15 99 - 15 - 2561/4.3=5, 2557/4.3=4, 2554/3.6=4 QG1 VAL 119 + H ARG 370 OK 15 83 - 17 - 2561/4.4=2, 6.1/196=2, 2557/4.4=2, 6.3/3922=2...(8) QG1 VAL 119 + H ARG 70 OK 14 83 - 17 - 6.1/196=2, 2561/4.3=2, 6.3/3922=2, 2557/4.3=2...(7) Peak 993 from n15no.peaks (2.77, 8.35, 112.81 ppm; 4.89 A): 4 out of 8 assignments used, quality = 0.95: HB3 TRP 72 + H ARG 374 OK 75 100 - 76 - 1.8/2647=16, 4.2/289=16, 2642=13, 750/4.6=12...(21) HB3 TRP 72 + H ARG 74 OK 71 100 - 71 - 7.7=25, 4.2/289=16, 1.8/2647=16, 7.0/1001=7...(16) HD3 ARG 78 + H ARG 374 OK 14 100 - 14 - 7.9/1739=4, 3.5/997=2, 7.9/1004=1 HD3 ARG 78 + H ARG 74 OK 13 100 - 13 - 7.9/1739=4, 3.5/997=1 QB TYR 52 - H ARG 374 lone 3 89 - 4 - QB TYR 52 - H ARG 74 lone 3 89 - 4 - HB2 ASP 37 - H ARG 374 lone 1 71 - 1 - HB2 ASP 37 - H ARG 74 lone 1 71 - 1 - Peak 994 from n15no.peaks (3.20, 8.35, 112.81 ppm; 3.50 A): 5 out of 10 assignments used, quality = 0.94: QD ARG 74 + H ARG 74 OK 58 98 - 59 - 5.2=31, 1270/4.0=9, 2653/3.0=7, ~1265=7...(14) QD ARG 74 + H ARG 374 OK 45 98 - 46 - 2653/3.0=5, 2659/4.3=5, 1270/4.0=5, 2662/4.0=4...(20) HD3 PRO 75 + H ARG 74 OK 42 68 - 62 - 4.8=38, 1.8/2706=13, 5.6/292=4, 2.2/995=4...(12) HD3 PRO 75 + H ARG 374 OK 34 68 - 50 - 1.8/2706=10, 2704=8, 5.6/292=5, 1264/3.0=3...(23) HD2 ARG 70 + H ARG 374 OK 31 73 - 42 - 1.8/2605=8, 3.0/2608=7, 3.0/2604=7, 5.2/2610=6...(8) HD2 ARG 70 - H ARG 74 OK 30 73 - 41 - 1.8/2605=8, 3.0/2608=7, 3.0/2604=7, 5.2/2610=6...(8) HD2 ARG 44 - H ARG 374 lone 6 81 - 7 - HD2 ARG 44 - H ARG 74 lone 5 81 - 7 - QD ARG 124 - H ARG 374 lone 4 89 - 5 - QD ARG 124 - H ARG 74 lone 4 89 - 4 - Peak 995 from n15no.peaks (2.00, 8.35, 112.81 ppm; 4.01 A): 4 out of 30 assignments used, quality = 0.97: QG PRO 75 + H ARG 74 OK 63 98 - 64 - 6.0=29, 2.2/2704=17, 2.2/2706=16, 4.8/292=8...(13) QB ARG 70 + H ARG 374 OK 57 89 - 64 - 2.5/2610=16, 2.5/2608=11, 2.5/2604=11, 3.3/2605=9...(17) QB ARG 70 + H ARG 74 OK 57 89 - 64 - 2.5/2610=16, 2.5/2608=11, 2.5/2604=11, 3.3/2605=9...(17) QG PRO 75 + H ARG 374 OK 53 98 - 54 - 2.2/2704=13, 2.2/2706=12, 4.8/292=8, 2698/5.9=3...(18) QB GLU 76 - H ARG 74 OK 38 100 - 38 - 8.0=13, 3.4/292=10, 6.9/2704=5, 6.9/2706=4...(10) QB GLU 76 - H ARG 374 OK 33 100 - 33 - 3.4/292=11, 5.8/1739=5, 6.9/2704=4, 2738/7.5=4...(10) HB2 PRO 109 - H ARG 374 OK 32 100 - 32 - 3.0/314=6, 6.0/312=3, 6.7/3658=3, 7.1/3650=3...(12) HB2 PRO 109 - H ARG 74 OK 31 100 - 31 - 3.0/314=6, 6.0/312=3, 6.7/3658=3, 7.1/3650=3...(12) HG LEU 93 - H ARG 374 OK 11 100 - 11 - 2.1/999=2, 3265/4.6=2 HG LEU 93 - H ARG 74 OK 10 100 - 10 - 2.1/999=2, 3265/4.6=1 HB2 ARG 103 - H ARG 374 lone 9 100 - 9 - 449/3.6=2, 3569/4.6=1, 4.0/291=1 HB2 ARG 103 - H ARG 74 lone 9 100 - 9 - 449/3.6=2, 3569/4.6=1, 4.0/291=1 HB3 GLU 60 - H ARG 374 lone 9 98 - 9 - 2233/4.6=2, 2234/4.3=2, 1.8/2482=1 HB3 GLU 60 - H ARG 74 lone 8 98 - 8 - 2234/4.1=2, 2233/4.6=2, 1.8/2482=1 QB ARG 123 - H ARG 374 lone 6 78 - 8 - 4.0/290=1 QB ARG 123 - H ARG 74 lone 6 78 - 7 - 4.0/290=1 QB GLN 82 - H ARG 374 lone 4 100 - 4 - QB GLN 82 - H ARG 74 lone 4 100 - 4 - HB3 PRO 98 - H ARG 374 lone 3 99 - 3 - HB3 PRO 98 - H ARG 74 lone 3 99 - 3 - HB2 GLU 53 - H ARG 74 lone 3 78 - 4 - HB2 GLU 53 - H ARG 374 lone 3 78 - 4 - HB2 GLU 113 - H ARG 374 lone 2 81 - 2 - HB2 GLU 113 - H ARG 74 lone 2 81 - 2 - HB3 PRO 126 - H ARG 374 lone 1 93 - 2 - HB2 GLU 81 - H ARG 374 lone 1 87 - 2 - HB3 PRO 126 - H ARG 74 lone 1 93 - 1 - HB2 GLU 81 - H ARG 74 lone 1 87 - 1 - QB GLU 54 - H ARG 374 lone 1 78 - 2 - QB GLU 54 - H ARG 74 lone 1 78 - 2 - Peak 996 from n15no.peaks (1.77, 8.35, 112.81 ppm; 3.61 A): 6 out of 36 assignments used, quality = 0.96: HB3 ARG 74 + H ARG 74 OK 54 63 - 86 - 4.0=75, 4.5/2704=8, 4.5/2706=7, ~1265=6...(17) HB2 ARG 108 + H ARG 374 OK 46 99 - 46 - 2.5/3650=11, 1.8/3658=8, 3.0/312=7, 3.5/3652=7...(9) HB2 ARG 108 + H ARG 74 OK 45 99 - 46 - 2.5/3650=10, 1.8/3658=8, 3.0/312=7, 3.5/3652=7...(9) HG2 ARG 70 + H ARG 374 OK 33 71 - 47 - 3.8/2610=10, 1.8/2604=9, 3.0/2605=7, 3.0/2606=7...(13) HG2 ARG 70 + H ARG 74 OK 33 71 - 46 - 3.8/2610=10, 1.8/2604=9, 3.0/2605=7, 3.0/2606=7...(12) HB3 ARG 74 + H ARG 374 OK 32 63 - 51 - 4.5/2704=6, 4.5/2706=6, 3.2/994=5, ~1265=4...(23) QE MET 83 - H ARG 374 OK 28 100 - 28 - 2937/5.2=7, 1635/5.2=5, 1643/5.9=3, 1641/3.6=3...(10) QE MET 83 - H ARG 74 OK 26 100 - 26 - 2937/5.5=6, 1635/5.5=4, 1643/5.6=3, 1641/3.6=3...(10) HG3 PRO 109 - H ARG 374 OK 23 81 - 28 - 2.3/314=6, 6.3/3650=3, 5.7/312=3, 6.5/3658=3...(10) HG3 PRO 109 - H ARG 74 OK 22 81 - 28 - 2.3/314=6, 6.3/3650=3, 5.7/312=3, 6.5/3658=3...(10) QB LEU 84 - H ARG 374 OK 21 93 - 23 - 2938/5.2=6, 2939/5.2=3, 2.3/3026=3, ~2670=2...(8) QB LEU 84 - H ARG 74 OK 19 93 - 21 - 2938/5.5=5, 2.3/3026=3, 2939/5.5=3, ~2670=2...(8) HB2 LEU 86 - H ARG 374 OK 10 100 - 11 - 1782/5.2=1, 2648/3.6=1, 1921/5.2=1 HB2 LEU 86 - H ARG 74 lone 10 100 - 10 - 1782/5.5=1, 2648/3.6=1 HG2 ARG 78 - H ARG 374 lone 9 100 - 9 - 7.0/1739=2, 3.0/993=1, 3.0/997=1 HG2 ARG 78 - H ARG 74 lone 8 100 - 8 - 7.0/1739=2, 3.0/993=1, 3.0/997=1 HB2 LEU 62 - H ARG 374 lone 7 89 - 8 - 3.1/1002=2, 152/5.2=1 HB2 LEU 62 - H ARG 74 lone 7 89 - 8 - 3.1/1002=2 QB ARG 48 - H ARG 374 lone 7 95 - 7 - 3.9/138=1, 1991=1 QB ARG 48 - H ARG 74 lone 6 95 - 7 - 3.9/138=1 HB2 LEU 45 - H ARG 374 lone 6 93 - 6 - HB2 LEU 45 - H ARG 74 lone 5 93 - 6 - HG3 ARG 123 - H ARG 374 lone 5 89 - 5 - HG3 ARG 123 - H ARG 74 lone 4 89 - 5 - HB3 ARG 124 - H ARG 374 lone 3 60 - 5 - 4.0/290=1 HG3 ARG 103 - H ARG 374 lone 3 68 - 5 - HB3 ARG 124 - H ARG 74 lone 3 60 - 5 - 4.0/290=1 HG3 ARG 103 - H ARG 74 lone 3 68 - 5 - HB3 GLU 53 - H ARG 374 lone 2 81 - 3 - HB3 GLU 53 - H ARG 74 lone 2 81 - 3 - QD LYS 80 - H ARG 374 lone 2 63 - 3 - QD LYS 80 - H ARG 74 lone 2 63 - 3 - HB3 GLU 41 - H ARG 374 lone 1 68 - 2 - HB3 GLU 41 - H ARG 74 lone 1 68 - 2 - ?HB3 LEU 73 - H ARG 374 lone 0 26 - 0 - ?HB3 LEU 73 - H ARG 74 lone 0 26 - 0 - Peak 997 from n15no.peaks (1.54, 8.35, 112.81 ppm; 3.29 A): 4 out of 18 assignments used, quality = 0.87: QG ARG 108 + H ARG 374 OK 41 90 - 45 - 3650=10, 2.5/3652=7, 2.5/3655=7, 2.5/3658=6...(10) QG ARG 108 + H ARG 74 OK 40 90 - 45 - 3650=10, 2.5/3652=7, 2.5/3655=6, 3.4/312=6...(12) HG3 ARG 70 + H ARG 374 OK 40 90 - 44 - 3.8/2610=8, 1.8/2608=7, 2604=6, 3.0/2605=6...(12) HG3 ARG 70 + H ARG 74 OK 40 90 - 44 - 3.8/2610=8, 1.8/2608=7, 2604=6, 3.0/2605=6...(11) HB3 ARG 78 - H ARG 374 lone 8 90 - 9 - 6.4/1739=2, 3.5/993=1 HB3 ARG 78 - H ARG 74 lone 7 90 - 8 - 6.4/1739=2 HB2 LEU 96 - H ARG 374 lone 6 100 - 6 - 911/4.6=1, 3338/3.6=1 HB2 LEU 96 - H ARG 74 lone 6 100 - 6 - 911/4.6=1, 3338/3.6=1 QB ALA 63 - H ARG 374 lone 3 100 - 3 - HB3 LEU 68 - H ARG 374 lone 3 60 - 5 - 3.1/999=1 QB ALA 63 - H ARG 74 lone 3 100 - 3 - HB3 LEU 68 - H ARG 74 lone 3 60 - 5 - 3.1/999=1 HB3 LEU 122 - H ARG 374 lone 3 71 - 4 - 3.0/312=1 HB3 LEU 122 - H ARG 74 lone 3 71 - 4 - 3.0/312=1 QB ALA 117 - H ARG 374 lone 2 78 - 3 - QB ALA 117 - H ARG 74 lone 2 78 - 3 - ?HB3 LEU 73 - H ARG 74 lone 0 56 - 0 - ?HB3 LEU 73 - H ARG 374 lone 0 56 - 0 - Peak 998 from n15no.peaks (1.26, 8.35, 112.81 ppm; 4.27 A): 2 out of 10 assignments used, quality = 0.98: HB2 LEU 73 + H ARG 74 OK 91 99 - 92 - 4.6=78, 3.8/289=14, 3.1/1001=13, 3.1/1929=11...(20) HB2 LEU 73 + H ARG 374 OK 77 99 - 77 - 3.8/289=14, 3.1/1001=13, 1.8/999=11, 3.1/1929=10...(21) QB ALA 116 - H ARG 374 OK 12 89 - 14 - 1618/5.2=3, 1619/4.6=3, 235/3.6=2, 1910/5.6=2 QB ALA 116 - H ARG 74 OK 12 89 - 13 - 1618/5.5=3, 1619/4.6=2, 235/3.6=2, 1910/5.4=2 HG3 GLN 91 - H ARG 374 lone 8 92 - 9 - 3215/4.6=2, 235/3.6=1, 1920/5.2=1 QG2 THR 56 - H ARG 374 lone 8 85 - 10 - 1771/7.4=2, 2.1/312=1 HG3 GLN 91 - H ARG 74 lone 8 92 - 8 - 3215/4.6=2, 235/3.6=1 ?HB3 LEU 73 - H ARG 374 lone 8 91 - 8 - 235/3.6=1, 243/5.2=1, 752/4.6=1, 2679/4.8=1 QG2 THR 56 - H ARG 74 lone 7 85 - 9 - 1771/7.5=1, 2.1/312=1 ?HB3 LEU 73 - H ARG 74 lone 7 91 - 8 - 235/3.6=1, 243/5.5=1, 752/4.6=1 Peak 999 from n15no.peaks (0.94, 8.35, 112.81 ppm; 4.40 A): 6 out of 12 assignments used, quality = 0.89: ?HB3 LEU 73 + H ARG 374 OK 57 100 - 57 - 1894/5.2=11, 1911/4.6=10, 1906/4.6=9, 1899/3.6=8...(16) ?HB3 LEU 73 + H ARG 74 OK 54 100 - 55 - 1911/4.6=10, 1894/5.5=10, 1906/4.6=9, 1899/3.6=8...(15) QD1 LEU 93 + H ARG 374 OK 15 97 - 15 - 2681/4.8=3, 3275/2610=2, 3275/2610=2, 3287/3.0=2 QD1 LEU 93 + H ARG 74 OK 15 97 - 15 - 2681/4.8=3, 3275/2610=2, 3275/2610=2, 3287/3.0=2 QD2 LEU 68 + H ARG 374 OK 13 73 - 17 - 8.2/2610=4, 7.8/2098=2, 2483/3.6=2, 6.2/2482=1 QD2 LEU 68 + H ARG 74 OK 12 73 - 17 - 8.2/2610=4, 7.8/2098=2, 2483/3.6=2, 6.2/2482=1 QD1 LEU 118 - H ARG 374 lone 6 95 - 6 - HB3 LEU 96 - H ARG 374 lone 6 71 - 8 - 905/4.6=2, 3334/3.6=2, 2681/4.8=1, 1.8/997=1 QD1 LEU 118 - H ARG 74 lone 6 95 - 6 - HB3 LEU 96 - H ARG 74 lone 6 71 - 8 - 905/4.6=2, 3334/3.6=2, 2681/4.8=1, 1.8/997=1 QD2 LEU 118 - H ARG 374 lone 2 57 - 4 - QD2 LEU 118 - H ARG 74 lone 2 57 - 4 - Peak 1001 from n15no.peaks (-0.64, 8.35, 112.81 ppm; 4.82 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H ARG 74 OK 92 100 - 92 - 5.5=67, 238/3.6=20, 2.1/1929=16, 106/4.6=15...(20) QD2 LEU 73 + H ARG 374 OK 90 100 - 90 - 238/3.6=20, 1790=17, 106/4.6=15, 2.1/1929=15...(24) Peak 1002 from n15no.peaks (0.27, 8.35, 112.81 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + H ARG 74 OK 89 99 - 89 - 5.5=63, 2.1/1001=19, 4.7/289=14, 3.1/998=14...(18) QD1 LEU 73 + H ARG 374 OK 85 99 - 86 - 2.1/1001=18, 1929=17, 4.7/289=13, 1930/5.2=13...(22) QD2 LEU 62 - H ARG 374 OK 24 96 - 25 - 237/3.6=3, 242/4.6=3, 1777/5.2=3, 2261/5.6=3...(6) QD2 LEU 62 - H ARG 74 OK 23 96 - 24 - 242/4.6=3, 237/3.6=3, 2261/5.4=3, 1777/5.5=3...(6) HB3 ARG 44 - H ARG 374 OK 13 81 - 16 - 237/3.6=2, 1895/4.6=2, 1777/5.2=2, 755/4.6=1 HB3 ARG 44 - H ARG 74 OK 12 81 - 15 - 237/3.6=2, 1895/4.6=2, 1777/5.5=1, 755/4.6=1 ?HB3 LEU 73 - H ARG 374 lone 0 39 - 1 - ?HB3 LEU 73 - H ARG 74 lone 0 39 - 1 - Peak 1003 from n15no.peaks (0.77, 8.35, 112.81 ppm; 4.15 A): 6 out of 10 assignments used, quality = 0.92: HG LEU 73 + H ARG 74 OK 57 73 - 77 - 5.4=44, 2.1/1001=14, 2.1/1929=11, 3.0/998=11...(16) HG LEU 73 + H ARG 374 OK 51 73 - 70 - 2.1/1001=14, 2.1/1929=11, 3.0/998=9, 5.3/289=9...(19) QD1 LEU 84 + H ARG 374 OK 24 63 - 38 - 3067/5.2=6, 2997/5.2=4, 3026=4, 2683/4.8=3...(12) QD1 LEU 84 + H ARG 74 OK 23 63 - 37 - 3067/5.5=6, 2997/5.5=4, 3026=3, 3007/5.6=3...(12) ?HB3 LEU 73 + H ARG 374 OK 22 97 - 23 - 2683/4.8=3, 2680/4.8=2, 1901/4.6=2, 236/3.6=2...(9) ?HB3 LEU 73 + H ARG 74 OK 22 97 - 22 - 2683/4.8=2, 2680/4.8=2, 1901/4.6=2, 2695/5.6=2...(9) QD1 LEU 65 - H ARG 374 OK 17 93 - 18 - 2361/5.2=3, 1901/4.6=2, 1933/4.6=2, 2683/4.8=1 QD1 LEU 65 - H ARG 74 OK 16 93 - 17 - 2361/5.5=3, 1901/4.6=2, 1933/4.6=2, 2683/4.8=1 QD1 LEU 87 - H ARG 374 OK 15 63 - 24 - 3133/5.2=6, 3115/5.2=4, 1933/4.6=2, 2683/4.8=2...(8) QD1 LEU 87 - H ARG 74 OK 14 63 - 23 - 3133/5.5=5, 3115/5.5=4, 1933/4.6=2, 2683/4.8=2...(8) Peak 1004 from n15no.peaks (0.89, 8.35, 112.81 ppm; 4.34 A): 10 out of 24 assignments used, quality = 0.94: QG2 VAL 77 + H ARG 374 OK 42 100 - 42 - 1739=14, 6.5/292=6, 1741/7.5=5, 1735/4.8=3...(15) QG2 VAL 77 + H ARG 74 OK 36 100 - 37 - 1739=12, 6.5/292=6, 2694/5.6=3, 1735/4.8=3...(13) QG1 VAL 77 + H ARG 374 OK 29 96 - 31 - 2.1/1739=12, 6.5/292=6, 2770/7.5=4, 2694/5.9=2 QG1 VAL 77 + H ARG 74 OK 25 96 - 27 - 2.1/1739=10, 6.5/292=6, 2694/5.6=2, 2770/305=2...(6) QD1 ILE 100 + H ARG 374 OK 20 97 - 20 - 2728/3.6=3, 2724/5.6=3, 2724/4.6=2, 2722/4.3=2...(8) QD1 ILE 100 + H ARG 74 OK 19 97 - 19 - 2728/3.6=3, 2724/5.4=3, 2724/4.6=2, 2722/4.1=2...(8) QG2 ILE 100 + H ARG 374 OK 18 98 - 19 - 1609/4.6=3, 1614/3.6=3, 1676/4.6=2, 4.0/291=2...(7) QG2 ILE 100 + H ARG 74 OK 18 98 - 18 - 1609/4.6=3, 1614/3.6=3, 1676/4.6=2, 4.0/291=2...(7) QD2 LEU 86 + H ARG 374 OK 14 100 - 14 - 3079/4.6=3, 4008/3.6=2 QD2 LEU 86 + H ARG 74 OK 14 100 - 14 - 3079/4.6=3, 4008/3.6=2 QQG VAL 104 - H ARG 374 poor 10 85 - 12 - 3591/4.6=3 QQG VAL 104 - H ARG 74 poor 10 85 - 12 - 3591/4.6=3 QD1 LEU 122 - H ARG 374 lone 8 78 - 10 - 4.0/312=1, 4007/3.6=1 QD1 LEU 122 - H ARG 74 lone 8 78 - 10 - 4.0/312=1, 4007/3.6=1 QD2 LEU 122 - H ARG 374 lone 7 76 - 9 - 4.0/312=1 QD2 LEU 122 - H ARG 74 lone 7 76 - 8 - 4.0/312=1 ?HB3 LEU 73 - H ARG 374 lone 6 100 - 6 - 2681/4.8=2 ?HB3 LEU 73 - H ARG 74 lone 6 100 - 6 - 2681/4.8=2 QG1 VAL 88 - H ARG 374 lone 5 90 - 6 - QG1 VAL 88 - H ARG 74 lone 5 90 - 5 - QD2 LEU 118 - H ARG 374 lone 4 73 - 6 - 2.1/999=1 QD2 LEU 118 - H ARG 74 lone 4 73 - 6 - 2.1/999=1 HB3 LEU 96 - H ARG 374 lone 4 60 - 7 - 905/4.6=1, 1.8/997=1, 3334/3.6=1 HB3 LEU 96 - H ARG 74 lone 4 60 - 7 - 905/4.6=1, 1.8/997=1, 3334/3.6=1 Peak 1005 from n15no.peaks (2.38, 9.83, 119.07 ppm; 4.13 A): 2 out of 20 assignments used, quality = 0.96: HG2 GLU 76 + H GLU 76 OK 82 97 - 84 - 5.0=58, 1.8/2741=15, 2748/3.0=14, 2.5/1010=12...(18) HG2 GLU 76 + H GLU 376 OK 78 97 - 80 - 2737=17, 2.5/2738=15, 1.8/2741=14, 3.9/2736=12...(24) HG2 GLN 101 - H GLU 376 lone 8 100 - 8 - 2777/6.8=1, 1015/4.6=1 HG2 GLN 101 - H GLU 76 lone 8 100 - 8 - 2777/6.5=1 HG2 GLU 67 - H GLU 376 lone 8 100 - 8 - HG2 GLU 67 - H GLU 76 lone 8 100 - 8 - HG2 GLU 85 - H GLU 376 lone 6 95 - 7 - 7.7/1008=1 HG2 GLU 85 - H GLU 76 lone 6 95 - 7 - 7.7/1008=1 HG3 GLU 60 - H GLU 76 lone 6 76 - 8 - 5.2/307=1 HG3 GLU 60 - H GLU 376 lone 6 76 - 8 - 5.2/307=1 HG2 GLU 114 - H GLU 376 lone 5 95 - 5 - HG2 GLU 114 - H GLU 76 lone 5 95 - 5 - HB2 PRO 58 - H GLU 76 lone 4 90 - 5 - HB2 PRO 58 - H GLU 376 lone 4 90 - 5 - HG2 GLU 60 - H GLU 376 lone 4 60 - 6 - 5.2/307=1 HG2 GLU 60 - H GLU 76 lone 4 60 - 6 - 5.2/307=1 QG GLN 105 - H GLU 376 lone 3 76 - 3 - QG GLN 105 - H GLU 76 lone 2 76 - 3 - HB2 PRO 98 - H GLU 376 lone 2 78 - 3 - HB2 PRO 98 - H GLU 76 lone 2 78 - 3 - Peak 1007 from n15no.peaks (0.90, 9.83, 119.07 ppm; 4.03 A): 4 out of 22 assignments used, quality = 0.99: QG2 VAL 77 + H GLU 376 OK 73 96 - 77 - 1741=21, 4.0/294=14, 4.0/296=13, 2.1/2770=11...(25) QG1 VAL 77 + H GLU 376 OK 71 100 - 71 - 2.1/1741=17, 4.0/294=14, 4.0/296=13, 2770=13...(22) QG1 VAL 77 + H GLU 76 OK 68 100 - 69 - 6.5=23, 2.1/1741=16, 4.0/294=14, 4.0/296=11...(15) QG2 VAL 77 + H GLU 76 OK 67 96 - 70 - 6.5=23, 4.0/294=14, 2.1/2770=12, 4.0/296=11...(20) QD2 LEU 86 - H GLU 376 OK 15 99 - 15 - 3.6/309=2, 2694/3.5=1, 2.1/1012=1, 827/3.0=1 QD2 LEU 86 - H GLU 76 OK 15 99 - 15 - 3.6/309=2, 2694/3.6=1, 2.1/1012=1, 827/3.0=1 QG1 VAL 88 - H GLU 376 lone 9 98 - 9 - 2770=2 QG1 VAL 88 - H GLU 76 lone 8 98 - 8 - 2770=2 QG2 ILE 100 - H GLU 376 lone 8 100 - 7 - QG2 ILE 100 - H GLU 76 lone 7 100 - 7 - QD1 ILE 100 - H GLU 376 lone 6 87 - 7 - QD1 ILE 100 - H GLU 76 lone 6 87 - 7 - ?HB3 LEU 73 - H GLU 376 lone 5 100 - 5 - 2681/5.6=2 QD2 LEU 118 - H GLU 376 lone 5 89 - 6 - QD2 LEU 118 - H GLU 76 lone 5 89 - 6 - ?HB3 LEU 73 - H GLU 76 lone 5 100 - 5 - 2681/5.6=2 QQG VAL 104 - H GLU 376 lone 4 68 - 6 - QQG VAL 104 - H GLU 76 lone 4 68 - 6 - QD1 LEU 122 - H GLU 376 lone 4 60 - 6 - 3.1/1014=1 QD1 LEU 122 - H GLU 76 lone 4 60 - 6 - 3.1/1014=1 HB3 LEU 96 - H GLU 376 lone 3 78 - 4 - 3.0/1014=1 HB3 LEU 96 - H GLU 76 lone 3 78 - 4 - 3.0/1014=1 Peak 1008 from n15no.peaks (0.74, 9.83, 119.07 ppm; 5.08 A): 10 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + H GLU 376 OK 43 99 - 44 - 3007/3.5=13, 2697/3.7=7, 3006/5.6=5, 2680/5.6=5...(12) QD1 LEU 84 + H GLU 76 OK 42 99 - 43 - 3007/3.6=13, 2697/3.6=7, 3006/5.6=5, 2680/5.6=5...(12) QD1 LEU 87 + H GLU 376 OK 21 99 - 22 - 2697/3.7=4, 2695/3.5=4, 2680/5.6=3, 2683/5.6=2...(7) QD1 LEU 87 + H GLU 76 OK 20 99 - 21 - 2697/3.6=4, 2695/3.6=3, 2680/5.6=3, 2683/5.6=2...(7) ?HB3 LEU 73 + H GLU 376 OK 17 96 - 18 - 2697/3.7=4, 2695/3.5=3, 2683/5.6=3, 2680/5.6=3 ?HB3 LEU 73 + H GLU 76 OK 16 96 - 17 - 2697/3.6=4, 2695/3.6=3, 2683/5.6=3, 2680/5.6=3 QD1 LEU 65 + H GLU 376 OK 12 99 - 12 - 2697/3.7=2, 2695/3.5=2, 2683/5.6=2, 2680/5.6=1 QD1 LEU 65 + H GLU 76 OK 11 99 - 12 - 2697/3.6=2, 2695/3.6=2, 2683/5.6=2, 2680/5.6=1 QD2 LEU 89 + H GLU 376 OK 10 98 - 11 - 2695/3.5=1, 2697/3.7=1, 6.5/2770=1 QD2 LEU 89 + H GLU 76 OK 10 98 - 10 - 2695/3.6=1, 2697/3.6=1, 6.5/2770=1 QD2 LEU 45 - H GLU 376 lone 7 89 - 8 - 2697/3.7=1, 2695/3.5=1, 2680/5.6=1 QD2 LEU 45 - H GLU 76 lone 7 89 - 8 - 2697/3.6=1, 2695/3.6=1, 2680/5.6=1 Peak 1009 from n15no.peaks (1.51, 9.83, 119.07 ppm; 4.58 A): 6 out of 16 assignments used, quality = 0.89: HB3 ARG 78 + H GLU 376 OK 42 87 - 48 - 4.0/296=16, 6.4/1741=8, 7.2/294=6, 6.4/2770=6...(13) HB3 ARG 78 + H GLU 76 OK 36 87 - 42 - 4.0/296=14, 6.4/1741=8, 6.4/2770=6, 7.2/294=6...(12) QG ARG 108 + H GLU 376 OK 27 87 - 32 - 3650/7.5=4, 4.3/306=3, 3632/5.6=3, 7.1/1014=3...(13) QG ARG 108 + H GLU 76 OK 27 87 - 32 - 3650/7.8=3, 1729/6.5=3, 4.3/306=3, 7.1/1014=3...(13) HG3 ARG 70 + H GLU 376 OK 26 87 - 30 - 2604/7.5=4, 2594/5.6=4, 2678/5.6=3, 2676/3.5=3...(11) HG3 ARG 70 + H GLU 76 OK 26 87 - 29 - 2604/7.8=4, 2594/5.6=4, 2678/5.6=3, 2676/3.6=3...(11) HB3 LYS 80 - H GLU 76 lone 6 96 - 6 - 1.8/1014=2 HB3 LYS 80 - H GLU 376 lone 6 96 - 6 - 1.8/1014=2 HB3 LEU 68 - H GLU 76 lone 5 100 - 5 - HB3 LEU 68 - H GLU 376 lone 5 100 - 4 - QB ALA 117 - H GLU 76 lone 4 96 - 5 - QB ALA 117 - H GLU 376 lone 4 96 - 5 - HB2 ARG 44 - H GLU 376 lone 4 99 - 4 - HB2 ARG 44 - H GLU 76 lone 4 99 - 4 - ?HB3 LEU 73 - H GLU 76 lone 1 61 - 1 - ?HB3 LEU 73 - H GLU 376 lone 1 61 - 1 - Peak 1010 from n15no.peaks (2.01, 9.83, 119.07 ppm; 3.30 A): 3 out of 26 assignments used, quality = 0.95: QB GLU 76 + H GLU 76 OK 81 85 - 95 - 3.4=90, 4.0/294=9, 2.5/2737=9, 2.5/2741=8...(17) QB GLU 76 + H GLU 376 OK 60 85 - 71 - 2.5/2736=10, 2738=10, 4.0/294=9, 2.5/2737=8...(30) QG PRO 75 + H GLU 76 OK 41 76 - 54 - 4.8=33, 2.2/2705=6, 2.2/310=5, 6.0/292=3...(11) QG PRO 75 - H GLU 376 OK 35 76 - 46 - 3.5/2717=6, 2.2/2705=5, 2719=5, 2.2/310=5...(19) HB2 PRO 109 - H GLU 376 OK 13 85 - 16 - 1.8/1014=6, 3692/3.0=2, 249/3.7=1, ~3691=1 HB2 PRO 109 - H GLU 76 OK 13 85 - 16 - 1.8/1014=6, 3692/3.0=2, 249/3.6=1, ~3691=1 HB3 GLU 60 - H GLU 376 lone 5 100 - 5 - 4.2/307=1 HB3 GLU 60 - H GLU 76 lone 5 100 - 5 - 4.2/307=1 HG LEU 93 - H GLU 376 lone 4 95 - 5 - HG LEU 93 - H GLU 76 lone 4 95 - 4 - HB2 ARG 103 - H GLU 376 lone 3 93 - 3 - HB2 ARG 103 - H GLU 76 lone 3 93 - 3 - QB GLN 82 - H GLU 376 lone 3 97 - 3 - QB GLN 82 - H GLU 76 lone 3 97 - 3 - HB3 PRO 98 - H GLU 376 lone 2 81 - 2 - HB3 PRO 98 - H GLU 76 lone 2 81 - 2 - HB3 PRO 126 - H GLU 376 lone 1 63 - 2 - HB3 PRO 126 - H GLU 76 lone 1 63 - 2 - HB2 GLU 81 - H GLU 376 lone 1 100 - 1 - HB2 GLU 81 - H GLU 76 lone 1 100 - 1 - HB2 GLU 113 - H GLU 376 lone 1 99 - 1 - HB2 GLU 113 - H GLU 76 lone 1 99 - 1 - HB3 PRO 97 - H GLU 376 lone 1 71 - 1 - HB3 PRO 97 - H GLU 76 lone 1 71 - 1 - QB GLU 54 - H GLU 376 lone 1 99 - 1 - QB GLU 54 - H GLU 76 lone 1 99 - 1 - Peak 1011 from n15no.peaks (2.29, 9.83, 119.07 ppm; 4.06 A): 2 out of 28 assignments used, quality = 0.97: HG3 GLU 76 + H GLU 76 OK 84 100 - 84 - 5.0=55, 1.8/2737=16, 2743/3.0=15, 2.5/1010=11...(18) HG3 GLU 76 + H GLU 376 OK 79 100 - 80 - 2.5/2738=15, 2741=15, 1.8/2737=15, 2743/3.0=11...(23) QB GLN 107 - H GLU 376 OK 13 97 - 13 - 4.0/306=2, 2.5/308=2, 5.8/1009=2, 8.8/1014=1...(6) QB GLN 107 - H GLU 76 OK 12 97 - 13 - 4.0/306=2, 5.8/1009=2, 2.5/308=2, 8.8/1014=1 QG GLU 125 - H GLU 376 lone 5 92 - 5 - 2741=1 QG GLU 125 - H GLU 76 lone 5 92 - 5 - HG3 GLU 114 - H GLU 376 lone 4 85 - 5 - HG3 GLU 114 - H GLU 76 lone 4 85 - 5 - HB2 LEU 89 - H GLU 376 lone 4 76 - 5 - 3.1/1008=1 HB2 LEU 89 - H GLU 76 lone 4 76 - 5 - HG2 PRO 97 - H GLU 376 lone 3 100 - 3 - HG2 PRO 97 - H GLU 76 lone 3 100 - 3 - HB2 PRO 126 - H GLU 376 lone 2 76 - 3 - HB2 PRO 126 - H GLU 76 lone 2 76 - 3 - HG2 PRO 58 - H GLU 376 lone 2 63 - 3 - HB2 GLN 64 - H GLU 376 lone 2 99 - 2 - HG2 PRO 58 - H GLU 76 lone 2 63 - 3 - HB2 GLN 64 - H GLU 76 lone 2 99 - 2 - HB VAL 119 - H GLU 376 lone 1 85 - 2 - HB VAL 119 - H GLU 76 lone 1 85 - 2 - HG2 GLU 41 - H GLU 376 lone 1 65 - 1 - HG2 GLU 41 - H GLU 76 lone 1 65 - 1 - QG GLU 54 - H GLU 376 lone 1 71 - 1 - QG GLU 54 - H GLU 76 lone 1 71 - 1 - HG2 PRO 40 - H GLU 376 lone 1 78 - 1 - HG2 PRO 40 - H GLU 76 lone 1 78 - 1 - HB2 PRO 38 - H GLU 376 lone 1 78 - 1 - HB2 PRO 38 - H GLU 76 lone 1 78 - 1 - Peak 1012 from n15no.peaks (1.80, 9.83, 119.07 ppm; 3.87 A): 6 out of 26 assignments used, quality = 0.81: HB3 ARG 74 + H GLU 76 OK 42 100 - 42 - 7.7=13, 4.0/292=8, 4.5/2705=7, 6.0/2719=5...(8) HB3 ARG 74 + H GLU 376 OK 41 100 - 41 - 4.0/292=9, 4.5/2705=6, 6.1/2717=4, 3.2/311=4...(14) HG2 ARG 78 + H GLU 376 OK 16 63 - 26 - 4.9/296=9, 3.0/1009=4, 7.0/1741=4, 7.0/2770=3...(7) HG2 ARG 78 + H GLU 76 OK 15 63 - 24 - 4.9/296=8, 7.0/1741=4, 3.0/1009=4, 7.0/2770=4...(6) QE MET 83 + H GLU 376 OK 12 76 - 16 - 1643/3.5=6, 1638/7.1=2, 8.0/1008=1 QE MET 83 + H GLU 76 OK 11 76 - 15 - 1643/3.6=6, 1638/7.1=2, 8.0/1008=1 HG LEU 86 - H GLU 376 lone 9 98 - 10 - 3.6/309=1, 2693/3.5=1, 2.1/1007=1 HG LEU 86 - H GLU 76 lone 9 98 - 9 - 3.6/309=1, 2693/3.6=1, 2.1/1007=1 HB3 ARG 124 - H GLU 376 lone 9 100 - 9 - 1.8/1014=2, 1242/3.5=2 HG LEU 84 - H GLU 376 poor 9 78 - 11 - 2.1/1008=4, 2693/3.5=2 HB3 ARG 124 - H GLU 76 lone 8 100 - 8 - 1.8/1014=2, 1242/3.6=2 HG LEU 84 - H GLU 76 poor 8 78 - 11 - 2.1/1008=4, 2693/3.6=2 HG LEU 87 - H GLU 376 lone 7 96 - 7 - 2.1/1008=2, 2693/3.5=1 HG LEU 87 - H GLU 76 lone 6 96 - 7 - 2.1/1008=2, 2693/3.6=1 HB ILE 100 - H GLU 376 lone 6 87 - 6 - HB ILE 100 - H GLU 76 lone 5 87 - 6 - QB ARG 48 - H GLU 376 lone 5 93 - 5 - 3.2/305=1, 3.9/306=1 HG2 ARG 123 - H GLU 376 lone 5 71 - 6 - 3.9/308=1 QB ARG 48 - H GLU 76 lone 4 93 - 5 - 3.2/305=1 HG2 ARG 123 - H GLU 76 lone 4 71 - 6 - 3.9/308=1 HG3 PRO 112 - H GLU 376 lone 4 71 - 6 - 2693/3.5=1 HG3 PRO 112 - H GLU 76 lone 4 71 - 6 - HB3 GLU 41 - H GLU 376 lone 2 100 - 2 - HB3 GLU 41 - H GLU 76 lone 2 100 - 2 - HB3 GLU 53 - H GLU 376 lone 1 99 - 1 - HB3 GLU 53 - H GLU 76 lone 1 99 - 1 - Peak 1014 from n15no.peaks (1.87, 9.83, 119.07 ppm; 3.86 A): 0 out of 14 assignments used, low quality = 0.42: HB3 PRO 109 - H GLU 376 OK 24 93 - 26 - 2696/3.7=7, 2692/3.5=6, 3691/3.0=2, 1.8/1010=2...(6) HB3 PRO 109 - H GLU 76 OK 24 93 - 26 - 2696/3.6=7, 2692/3.6=6, 3691/3.0=2, 1.8/1010=2...(6) QB ALA 61 - H GLU 76 lone 7 81 - 9 - 2.9/307=2, 2.1/308=1 QB ALA 61 - H GLU 376 lone 7 81 - 9 - 2.9/307=2, 2.1/308=1 HB2 ARG 124 - H GLU 376 lone 6 71 - 9 - 2692/3.5=2, 2696/3.7=2, 1.8/1012=1 HB2 ARG 124 - H GLU 76 lone 6 71 - 9 - 2692/3.6=2, 2696/3.6=2, 1.8/1012=1 HB2 LYS 80 - H GLU 376 lone 6 100 - 6 - 2692/3.5=1, 2696/3.7=1 HB2 LYS 80 - H GLU 76 lone 5 100 - 6 - 2696/3.6=1, 2692/3.6=1 QB ARG 66 - H GLU 76 lone 5 97 - 5 - 2692/3.6=1, 2696/3.6=1 QB ARG 66 - H GLU 376 lone 5 97 - 5 - 2692/3.5=1 HG LEU 96 - H GLU 76 lone 5 100 - 5 - 2696/3.6=2, 2692/3.6=2 HG LEU 96 - H GLU 376 lone 5 100 - 5 - 2696/3.7=2, 2692/3.5=2 HB2 LEU 122 - H GLU 376 lone 4 73 - 6 - HB2 LEU 122 - H GLU 76 lone 4 73 - 5 - Peak 1015 from n15no.peaks (2.36, 7.78, 114.15 ppm; 4.19 A): 3 out of 10 assignments used, quality = 0.65: HG2 GLU 76 + H VAL 77 OK 42 57 - 74 - 5.3=50, 5.0/294=12, 1.8/2755=10, 2.5/1017=10...(11) HG2 GLU 76 + H VAL 377 OK 32 57 - 56 - 5.0/294=11, 1.8/2755=8, 2.5/2756=8, 3.9/303=8...(16) HG2 GLN 101 + H VAL 377 OK 10 89 - 12 - 2777/4.0=4, 2779/4.0=2 HG2 GLN 101 - H VAL 77 poor 10 89 - 11 - 2777/4.0=4, 2779/4.0=2 HG3 GLU 60 - H VAL 377 lone 9 100 - 9 - 2777/4.0=2 HG2 GLU 67 - H VAL 377 lone 9 89 - 10 - 2777/4.0=2, 1032/7.8=2, 2783/7.2=1 HG3 GLU 60 - H VAL 77 lone 9 100 - 8 - 2777/4.0=2 HG2 GLU 67 - H VAL 77 lone 8 89 - 9 - 2777/4.0=2, 1032/7.8=1, 2783/7.2=1 QG GLU 99 - H VAL 377 lone 4 85 - 5 - 2777/4.0=2 QG GLU 99 - H VAL 77 lone 4 85 - 5 - 2777/4.0=2 Peak 1016 from n15no.peaks (2.20, 7.78, 114.15 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.93: HB VAL 77 + H VAL 77 OK 81 98 - 83 - 3.9=69, 2.1/1737=15, 2.1/2763=9, 4.5/295=6...(14) HB VAL 77 + H VAL 377 OK 63 98 - 64 - 2.1/1737=12, 2774=11, 3.0/302=9, 263/3.0=9...(21) HG3 PRO 58 - H VAL 377 lone 6 100 - 6 - 263/3.0=1 HG3 PRO 58 - H VAL 77 lone 6 100 - 6 - HB2 MET 83 - H VAL 377 lone 6 83 - 7 - 2987/4.6=1, 1732/4.0=1, 4.2/1018=1 HB2 MET 83 - H VAL 77 lone 6 83 - 7 - 2987/4.7=1 HG2 PRO 98 - H VAL 377 lone 3 95 - 3 - HG2 PRO 98 - H VAL 77 lone 3 95 - 3 - HG3 GLU 41 - H VAL 377 lone 1 99 - 1 - HG3 GLU 41 - H VAL 77 lone 1 99 - 1 - HG3 GLU 81 - H VAL 377 lone 1 83 - 1 - HG3 GLU 113 - H VAL 377 lone 1 73 - 1 - HG3 GLU 113 - H VAL 77 lone 1 73 - 1 - HG3 GLU 81 - H VAL 77 lone 1 83 - 1 - Peak 1017 from n15no.peaks (2.00, 7.78, 114.15 ppm; 3.69 A): 2 out of 30 assignments used, quality = 0.95: QB GLU 76 + H VAL 77 OK 86 100 - 86 - 4.0=75, 3.4/294=14, 2.5/1015=8, 2.5/2755=7...(11) QB GLU 76 + H VAL 377 OK 63 100 - 63 - 3.4/294=14, 2.5/303=8, 258/3.6=8, 2738/4.6=8...(18) QG PRO 75 - H VAL 377 OK 36 98 - 36 - 4.8/294=9, 2719/4.6=5, 2.2/304=3, 6.0/303=3...(15) QG PRO 75 - H VAL 77 OK 35 98 - 35 - 6.8=16, 4.8/294=9, 2.2/304=3, 252/3.6=3...(9) HB2 PRO 109 - H VAL 377 OK 13 100 - 13 - 3692/3.6=2, 1731/4.0=2, 3689/4.0=1, 2.3/1018=1 HB2 PRO 109 - H VAL 77 OK 13 100 - 13 - 3692/3.6=2, 1731/4.0=1, 2.3/1018=1, 3689/4.0=1 HG LEU 93 - H VAL 377 OK 11 100 - 11 - 2.1/3298=1, 2.1/3292=1, 3.0/3283=1, 3.0/3280=1 HG LEU 93 - H VAL 77 OK 10 100 - 10 - 2.1/3298=1, 2.1/3292=1, 3.0/3283=1 QB ARG 70 - H VAL 377 lone 7 89 - 8 - 2.5/1019=2 QB ARG 70 - H VAL 77 lone 7 89 - 7 - 2.5/1019=2 HB3 GLU 60 - H VAL 377 lone 6 98 - 6 - 3.0/1015=2 HB3 GLU 60 - H VAL 77 lone 5 98 - 5 - 3.0/1015=1 QB ARG 123 - H VAL 377 lone 4 78 - 5 - HB2 ARG 103 - H VAL 377 lone 4 100 - 4 - QB ARG 123 - H VAL 77 lone 4 78 - 5 - HB2 ARG 103 - H VAL 77 lone 4 100 - 4 - HB3 PRO 126 - H VAL 377 lone 4 93 - 4 - HB3 PRO 126 - H VAL 77 lone 3 93 - 4 - QB GLN 82 - H VAL 377 lone 3 100 - 3 - HB3 PRO 98 - H VAL 377 lone 3 99 - 3 - QB GLN 82 - H VAL 77 lone 3 100 - 3 - HB3 PRO 98 - H VAL 77 lone 3 99 - 3 - HB2 GLU 113 - H VAL 377 lone 1 81 - 1 - HB2 GLU 113 - H VAL 77 lone 1 81 - 1 - HB2 GLU 81 - H VAL 377 lone 1 87 - 1 - HB2 GLU 53 - H VAL 377 lone 1 78 - 1 - HB2 GLU 81 - H VAL 77 lone 1 87 - 1 - HB2 GLU 53 - H VAL 77 lone 1 78 - 1 - QB GLU 54 - H VAL 377 lone 0 78 - 1 - QB GLU 54 - H VAL 77 lone 0 78 - 1 - Peak 1018 from n15no.peaks (1.75, 7.78, 114.15 ppm; 3.63 A): 8 out of 28 assignments used, quality = 0.78: HG2 ARG 78 + H VAL 377 OK 30 83 - 37 - 4.9/295=6, 3.0/1019=6, 1.8/2832=4, 2829/4.6=3...(16) HG2 ARG 78 + H VAL 77 OK 28 83 - 34 - 7.9=10, 4.9/295=6, 3.0/1019=5, 1.8/2832=4...(10) HB2 ARG 108 + H VAL 77 OK 13 92 - 15 - 2.5/1019=3, 1730/4.0=3, 3646/4.0=2, 3.9/293=2 QB LEU 84 + H VAL 377 OK 13 99 - 14 - 3000/4.0=2, 2998/4.0=1, 2998/4.0=1, 3008/3.6=1...(6) HB2 ARG 108 + H VAL 377 OK 13 92 - 15 - 2.5/1019=3, 1730/4.0=3, 3.9/293=2, 3646/4.0=2 QB LEU 84 + H VAL 77 OK 13 99 - 13 - 3000/3.9=2, 2998/4.0=1, 3008/3.6=1, 2998/4.0=1...(6) QE MET 83 + H VAL 377 OK 13 71 - 18 - 1638/4.0=6, 1647/4.6=2, 1644/3.0=2, 1643/6.9=2...(6) QE MET 83 + H VAL 77 OK 12 71 - 17 - 1638/3.9=5, 1647/4.7=2, 1644/3.0=2, 1643/6.9=1 HG3 PRO 109 - H VAL 377 lone 9 100 - 9 - 1730/4.0=2, 3681/4.0=1, 2.3/1017=1, 6.3/1019=1 HG3 PRO 109 - H VAL 77 lone 9 100 - 9 - 1730/4.0=1, 3681/4.0=1, 2.3/1017=1, 6.3/1019=1 HB2 LEU 86 - H VAL 77 lone 8 90 - 9 - 2.9/3087=2 HB2 LEU 86 - H VAL 377 lone 8 90 - 9 - 2.9/3087=2 QD LYS 80 - H VAL 377 lone 6 99 - 6 - 1025/4.6=1 HG2 ARG 70 - H VAL 377 lone 6 100 - 6 - 1.8/1019=2 HG2 ARG 70 - H VAL 77 lone 6 100 - 6 - 1.8/1019=2 QD LYS 80 - H VAL 77 lone 5 99 - 5 - HG3 ARG 123 - H VAL 377 lone 4 100 - 4 - HG3 ARG 123 - H VAL 77 lone 4 100 - 4 - HB2 LEU 62 - H VAL 377 lone 3 100 - 3 - HG3 ARG 103 - H VAL 377 lone 3 100 - 3 - HB2 LEU 62 - H VAL 77 lone 3 100 - 3 - HG3 ARG 103 - H VAL 77 lone 3 100 - 3 - HB2 LEU 45 - H VAL 377 lone 2 99 - 2 - HB2 LEU 45 - H VAL 77 lone 2 99 - 2 - HG LEU 89 - H VAL 377 lone 2 89 - 2 - HG LEU 89 - H VAL 77 lone 1 89 - 2 - ?HB3 LEU 73 - H VAL 77 lone 0 29 - 0 - ?HB3 LEU 73 - H VAL 377 lone 0 29 - 0 - Peak 1019 from n15no.peaks (1.53, 7.78, 114.15 ppm; 4.02 A): 6 out of 18 assignments used, quality = 0.91: HB3 ARG 78 + H VAL 377 OK 53 100 - 53 - 4.0/295=11, 1026/4.6=6, 3.0/2832=5, 2785/6.2=5...(20) HB3 ARG 78 + H VAL 77 OK 47 100 - 47 - 7.2=17, 4.0/295=10, 3.0/2832=5, 6.4/1737=5...(10) QG ARG 108 + H VAL 377 OK 28 100 - 28 - 1729/4.0=5, 2776/4.0=4, 3629/4.0=3, 2.5/1018=2...(11) QG ARG 108 + H VAL 77 OK 27 100 - 27 - 1729/4.0=5, 2776/3.9=4, 3629/4.0=3, 2.5/1018=2...(10) HG3 ARG 70 + H VAL 377 OK 17 100 - 17 - 2596/3.6=2, 2676/6.9=1, 2594/8.4=1, 1009/4.6=1...(9) HG3 ARG 70 + H VAL 77 OK 16 100 - 16 - 2596/3.6=2, 2676/6.9=1, 1009/4.5=1, 2594/8.4=1...(9) HB3 LEU 68 - H VAL 377 lone 7 90 - 8 - HB3 LEU 68 - H VAL 77 lone 7 90 - 7 - HB2 LEU 96 - H VAL 377 lone 6 95 - 6 - HB2 LEU 96 - H VAL 77 lone 6 95 - 6 - QB ALA 117 - H VAL 377 lone 5 98 - 5 - QB ALA 117 - H VAL 77 lone 5 98 - 5 - QB ALA 63 - H VAL 377 lone 3 87 - 4 - QB ALA 63 - H VAL 77 lone 3 87 - 4 - HB2 ARG 44 - H VAL 377 lone 1 60 - 2 - HB2 ARG 44 - H VAL 77 lone 1 60 - 1 - ?HB3 LEU 73 - H VAL 377 lone 1 58 - 1 - ?HB3 LEU 73 - H VAL 77 lone 1 58 - 1 - Peak 1020 from n15no.peaks (3.07, 8.03, 122.12 ppm; 4.59 A): 2 out of 12 assignments used, quality = 0.96: HD2 ARG 78 + H ARG 378 OK 83 100 - 83 - 1.8/1021=15, 4.9/298=10, 3.0/2831=9, 3.5/1026=9...(28) HD2 ARG 78 + H ARG 78 OK 77 100 - 77 - 6.1=43, 1.8/1021=13, 3.5/1026=10, 3.0/2831=10...(14) HE2 LYS 80 - H ARG 378 OK 33 93 - 36 - 2893/7.4=5, 2871/4.0=4, 1029/4.6=4, 2877/6.1=3...(16) HE2 LYS 80 - H ARG 78 OK 28 93 - 30 - 2893/7.1=5, 2871/4.0=3, 273/3.0=3, 2877/5.8=3...(12) HB2 CYS 49 - H ARG 378 OK 15 93 - 16 - 2007=3, 1.8/2005=2, 4.7/141=1, 1029/4.6=1 HB2 CYS 49 - H ARG 78 OK 14 93 - 15 - 2007=2, 1.8/2005=1, 4.7/141=1 HD2 ARG 66 - H ARG 378 lone 8 78 - 10 - 2839/4.6=1 HD2 ARG 66 - H ARG 78 lone 7 78 - 9 - 2839/4.6=1 HB3 PHE 92 - H ARG 378 lone 6 90 - 7 - HB3 PHE 92 - H ARG 78 lone 6 90 - 6 - HD3 ARG 66 - H ARG 378 lone 5 60 - 8 - HD3 ARG 66 - H ARG 78 lone 4 60 - 7 - Peak 1021 from n15no.peaks (2.77, 8.03, 122.12 ppm; 4.74 A): 2 out of 8 assignments used, quality = 0.97: HD3 ARG 78 + H ARG 378 OK 85 100 - 86 - 1.8/1020=12, 2798/4.0=11, 4.9/298=10, 3.0/2831=10...(27) HD3 ARG 78 + H ARG 78 OK 79 100 - 79 - 6.1=47, 1.8/1020=11, 3.5/1026=11, 3.0/2831=10...(16) QB TYR 52 - H ARG 378 OK 15 89 - 17 - 274/3.0=2, ~42=2, 2793/5.0=2, 279/4.0=2...(8) QB TYR 52 - H ARG 78 OK 14 89 - 16 - 274/3.0=2, ~42=2, 2793/4.9=2, 279/4.0=2...(8) HB3 TRP 72 - H ARG 378 OK 13 100 - 13 - 4.2/137=2, 274/3.0=1, 1030/4.6=1, 2781/4.0=1 HB3 TRP 72 - H ARG 78 OK 12 100 - 12 - 4.2/137=1, 274/3.0=1, 1030/4.6=1, 2781/4.0=1 HB2 ASP 37 - H ARG 378 lone 1 71 - 1 - HB2 ASP 37 - H ARG 78 lone 1 71 - 1 - Peak 1022 from n15no.peaks (2.60, 8.03, 122.12 ppm; 4.69 A): 2 out of 10 assignments used, quality = 0.67: HG2 MET 83 + H ARG 378 OK 43 100 - 44 - 2780/4.0=7, 2946/4.0=7, 2983=7, 3.3/1647=6...(12) HG2 MET 83 + H ARG 78 OK 42 100 - 43 - 2780/4.0=7, 2946/4.0=7, 2983=7, 3.3/1647=5...(12) HB3 PHE 50 - H ARG 378 poor 9 87 - 11 - 4.0/141=2, 1.8/2026=2, 2025=2, 2780/4.0=1 HB3 PHE 50 - H ARG 78 poor 9 87 - 10 - 4.0/141=2, 1.8/2026=1, 2025=1, 2780/4.0=1 HB2 PRO 97 - H ARG 378 lone 7 93 - 7 - HB2 PRO 97 - H ARG 78 lone 7 93 - 7 - HB2 CYS 69 - H ARG 378 lone 6 100 - 6 - 2823/4.0=1 HB2 CYS 69 - H ARG 78 lone 6 100 - 6 - 2823/4.0=1 HD3 ARG 44 - H ARG 378 lone 6 96 - 6 - 2823/4.0=2, 2780/4.0=1 HD3 ARG 44 - H ARG 78 lone 6 96 - 6 - 2823/4.0=1, 2780/4.0=1 Peak 1023 from n15no.peaks (2.39, 8.03, 122.12 ppm; 4.62 A): 5 out of 20 assignments used, quality = 0.85: HG2 GLU 76 + H ARG 378 OK 55 100 - 56 - 5.0/296=13, 5.3/295=10, 3.9/300=8, 2754/4.2=7...(16) HG2 GLU 76 + H ARG 78 OK 51 100 - 51 - 8.8=15, 5.0/296=12, 5.3/295=9, 3.9/300=9...(9) HG2 GLU 85 + H ARG 378 OK 11 100 - 11 - 5.1/361=1, 6.8/300=1, 5.0/355=1, 3031/4.2=1 HB2 PRO 58 + H ARG 378 OK 11 100 - 10 - 2.3/1024=2, 2.3/298=1, 119/3.0=1 HG2 GLU 85 + H ARG 78 OK 11 100 - 11 - 5.1/361=1, 6.8/300=1, 5.0/355=1, 3031/4.0=1 HB2 PRO 58 - H ARG 78 lone 10 100 - 10 - 2.3/1024=2, 2.3/298=1, 119/3.0=1 HG2 GLU 67 - H ARG 378 lone 8 89 - 10 - 2477/4.6=3 HG2 GLU 81 - H ARG 378 poor 8 68 - 12 - 5.1/337=3, 4.0/2917=3, 7.2/2904=1, 3034/6.1=1 HG2 GLN 101 - H ARG 378 lone 8 89 - 9 - 2777/4.2=2, 2779/4.2=1 HG2 GLU 67 - H ARG 78 lone 8 89 - 9 - 2477/4.6=2 HG2 GLN 101 - H ARG 78 lone 8 89 - 9 - 2777/4.0=2, 2779/4.0=1 HG2 GLU 81 - H ARG 78 poor 7 68 - 10 - 5.1/337=3, 4.0/2917=2 HG2 GLU 114 - H ARG 378 lone 6 100 - 6 - 3879/4.2=1, 3879/4.2=1 HG2 GLU 114 - H ARG 78 lone 6 100 - 6 - 3879/4.0=1, 3879/4.0=1 HB2 PRO 98 - H ARG 378 lone 5 99 - 5 - 2.3/1024=1 HB2 PRO 98 - H ARG 78 lone 4 99 - 4 - 2.3/1024=1 HG2 GLU 60 - H ARG 378 lone 4 92 - 4 - 5.2/295=2 HG2 GLU 60 - H ARG 78 lone 4 92 - 4 - 5.2/295=2 QG GLN 105 - H ARG 378 lone 3 98 - 3 - QG GLN 105 - H ARG 78 lone 3 98 - 3 - Peak 1024 from n15no.peaks (2.19, 8.03, 122.12 ppm; 3.67 A): 2 out of 10 assignments used, quality = 0.90: HB VAL 77 + H ARG 78 OK 74 100 - 75 - 4.5=55, 2.1/1738=11, 3.9/295=9, 2.1/1027=8...(12) HB VAL 77 + H ARG 378 OK 63 100 - 63 - 2759=11, 3.9/295=10, 263/3.6=8, 2.1/1738=8...(21) HG3 PRO 58 - H ARG 378 lone 8 98 - 8 - 2.3/1023=1 HG3 PRO 58 - H ARG 78 lone 8 98 - 8 - HB2 LEU 68 - H ARG 378 lone 4 73 - 6 - 1.8/1026=1 HB2 LEU 68 - H ARG 78 lone 4 73 - 6 - 1.8/1026=1 HG2 PRO 98 - H ARG 378 lone 4 100 - 4 - HG2 PRO 98 - H ARG 78 lone 4 100 - 4 - HG3 GLU 41 - H ARG 378 lone 2 99 - 2 - HG3 GLU 41 - H ARG 78 lone 2 99 - 2 - Peak 1025 from n15no.peaks (1.75, 8.03, 122.12 ppm; 3.27 A): 6 out of 28 assignments used, quality = 0.91: HG2 ARG 78 + H ARG 378 OK 54 83 - 65 - 3.0/1026=6, 4.2/298=6, 3.0/1021=6, 2816/4.0=5...(30) HG2 ARG 78 + H ARG 78 OK 50 83 - 60 - 4.9=29, 2816/4.0=7, 3.0/1026=7, 1.8/2831=5...(14) QE MET 83 + H ARG 378 OK 23 71 - 33 - 3.3/1022=4, 1638/4.4=4, 1647=4, 1645/4.0=4...(12) QE MET 83 + H ARG 78 OK 22 71 - 32 - 3.3/1022=4, 1647=4, 1638/4.5=4, 1645/4.0=3...(12) QB LEU 84 + H ARG 378 OK 21 99 - 21 - 3013=2, 6.6/1022=2, 3000/4.4=2, 2.3/3025=1...(6) QB LEU 84 + H ARG 78 OK 20 99 - 20 - 3013=2, 6.6/1022=2, 3000/4.5=2, 2.3/3025=1...(6) QD LYS 80 - H ARG 378 OK 18 99 - 18 - 2878/4.0=2, 2897/7.4=2, 2.5/1020=2, 7.6/297=2...(6) HB2 ARG 108 - H ARG 78 OK 14 92 - 15 - 2.5/1026=2, 1730/4.0=2, 3646/4.0=2, ~271=1 HB2 ARG 108 - H ARG 378 OK 14 92 - 15 - 2.5/1026=2, 1730/4.2=2, 3646/4.2=1, ~271=1 QD LYS 80 - H ARG 78 OK 13 99 - 13 - 2878/4.0=2, 2.5/1020=2, 7.6/321=1, 5.7/337=1 HB2 LEU 86 - H ARG 378 poor 9 90 - 10 - 2.9/300=1, 3.1/1027=1 HB2 LEU 86 - H ARG 78 poor 9 90 - 10 - 2.9/300=1, 3.1/3079=1, 3.2/361=1 HG3 PRO 109 - H ARG 378 lone 9 100 - 9 - 2.3/3706=1, 1730/4.2=1, 3681/4.2=1 HG3 PRO 109 - H ARG 78 lone 8 100 - 8 - 1730/4.0=1, 2.3/3706=1, 3681/4.0=1 HG3 ARG 123 - H ARG 378 lone 7 100 - 7 - 6.9/299=3 HG3 ARG 123 - H ARG 78 lone 6 100 - 6 - 6.9/299=3 HG2 ARG 70 - H ARG 378 lone 5 100 - 5 - 1.8/1026=1 HG2 ARG 70 - H ARG 78 lone 5 100 - 4 - 1.8/1026=1 HB2 LEU 62 - H ARG 378 lone 2 100 - 2 - HB2 LEU 62 - H ARG 78 lone 2 100 - 2 - HG3 ARG 103 - H ARG 378 lone 2 100 - 2 - HG3 ARG 103 - H ARG 78 lone 2 100 - 2 - HB2 LEU 45 - H ARG 378 lone 2 99 - 2 - HB2 LEU 45 - H ARG 78 lone 2 99 - 2 - HG LEU 89 - H ARG 378 lone 1 89 - 1 - HG LEU 89 - H ARG 78 lone 1 89 - 1 - ?HB3 LEU 73 - H ARG 78 lone 0 29 - 0 - ?HB3 LEU 73 - H ARG 378 lone 0 29 - 0 - Peak 1026 from n15no.peaks (1.52, 8.03, 122.12 ppm; 3.48 A): 2 out of 20 assignments used, quality = 0.94: HB3 ARG 78 + H ARG 78 OK 79 100 - 79 - 4.0=64, 3.5/1021=6, 3.0/2831=6, 3.0/2829=5...(14) HB3 ARG 78 + H ARG 378 OK 70 100 - 71 - 3.0/298=9, 2785/3.0=7, 3.5/1021=6, 2782/4.0=6...(30) QG ARG 108 - H ARG 378 OK 26 100 - 27 - 1729/4.2=4, 2776/4.4=2, 1286/4.0=2, 1201/3.0=2...(10) QG ARG 108 - H ARG 78 OK 26 100 - 26 - 1729/4.0=4, 2776/4.5=2, 3629/4.0=2, 1286/4.0=2...(10) HB3 LYS 80 - H ARG 378 OK 14 68 - 20 - 6.9/297=3, 4.4/337=2, 1035/4.6=2, 2898/7.4=2...(10) HG3 ARG 70 - H ARG 378 OK 10 100 - 10 - 1019/4.6=1 HG3 ARG 70 - H ARG 78 lone 10 100 - 10 - HB3 LYS 80 - H ARG 78 poor 8 68 - 12 - 4.4/337=2, 6.9/321=2, 4.8/1020=1, 7.1/301=1 HB3 LEU 68 - H ARG 378 lone 8 98 - 8 - 2525/4.6=1 HB3 LEU 68 - H ARG 78 lone 7 98 - 7 - 2525/4.6=1 QB ALA 117 - H ARG 378 lone 5 100 - 5 - QB ALA 117 - H ARG 78 lone 5 100 - 5 - HB2 LEU 96 - H ARG 378 lone 4 83 - 4 - HB2 LEU 96 - H ARG 78 lone 3 83 - 4 - QB ALA 63 - H ARG 378 lone 2 71 - 3 - QB ALA 63 - H ARG 78 lone 2 71 - 3 - HB2 ARG 44 - H ARG 378 lone 2 78 - 2 - HB2 ARG 44 - H ARG 78 lone 1 78 - 2 - ?HB3 LEU 73 - H ARG 378 lone 1 59 - 1 - ?HB3 LEU 73 - H ARG 78 lone 1 59 - 1 - Peak 1027 from n15no.peaks (0.89, 8.03, 122.12 ppm; 3.33 A): 4 out of 24 assignments used, quality = 0.99: QG2 VAL 77 + H ARG 78 OK 77 100 - 77 - 4.0=58, 2.1/1024=12, 4.0/295=7, 265/3.6=7...(16) QG1 VAL 77 + H ARG 78 OK 74 96 - 77 - 4.0=58, 2.1/1024=12, 2.1/1738=9, 672/3.6=8...(14) QG2 VAL 77 + H ARG 378 OK 62 100 - 63 - 1738=10, 2.1/1024=10, 4.0/295=8, 670/3.6=6...(26) QG1 VAL 77 + H ARG 378 OK 53 96 - 56 - 2.1/1024=10, 4.0/295=8, 2.1/1738=7, 672/3.6=5...(23) QD2 LEU 86 - H ARG 378 OK 18 100 - 18 - 3997/4.6=5, 3079=2, 3.6/300=1, 2786/5.0=1 QD2 LEU 86 - H ARG 78 OK 17 100 - 17 - 3997/4.6=5, 3079=2, 3.6/300=1, 2786/4.9=1 QG1 VAL 88 - H ARG 378 lone 6 90 - 6 - QG1 VAL 88 - H ARG 78 lone 5 90 - 6 - QD2 LEU 122 - H ARG 378 lone 4 76 - 6 - 8.8/299=2 QD2 LEU 122 - H ARG 78 lone 4 76 - 5 - 8.8/299=2 QD1 LEU 122 - H ARG 378 lone 4 78 - 5 - 8.8/299=2 QD1 LEU 122 - H ARG 78 lone 4 78 - 5 - 8.8/299=2 QG2 ILE 100 - H ARG 378 lone 3 98 - 3 - QD1 ILE 100 - H ARG 378 lone 3 97 - 3 - QG2 ILE 100 - H ARG 78 lone 3 98 - 3 - QD1 ILE 100 - H ARG 78 lone 3 97 - 3 - QD2 LEU 118 - H ARG 378 lone 3 73 - 3 - QD2 LEU 118 - H ARG 78 lone 2 73 - 3 - QQG VAL 104 - H ARG 378 lone 2 85 - 3 - ?HB3 LEU 73 - H ARG 378 lone 2 100 - 2 - QQG VAL 104 - H ARG 78 lone 2 85 - 2 - ?HB3 LEU 73 - H ARG 78 lone 2 100 - 2 - HB3 LEU 96 - H ARG 378 lone 2 60 - 3 - HB3 LEU 96 - H ARG 78 lone 2 60 - 3 - Peak 1028 from n15no.peaks (0.89, 7.78, 114.15 ppm; 2.97 A): 4 out of 24 assignments used, quality = 0.98: QG2 VAL 77 + H VAL 77 OK 68 100 - 69 - 4.0=41, 2.1/1016=11, 2.1/2763=7, 265/3.0=6...(17) QG1 VAL 77 + H VAL 77 OK 64 96 - 67 - 4.0=41, 2.1/1737=11, 2.1/1016=11, 672/3.0=7...(13) QG2 VAL 77 + H VAL 377 OK 61 100 - 61 - 1737=14, 2.1/1016=8, 3.2/302=6, 4.0/295=6...(25) QG1 VAL 77 + H VAL 377 OK 52 96 - 54 - 2.1/1737=9, 2.1/1016=8, 3.2/302=6, 4.0/295=6...(23) QD2 LEU 86 - H VAL 377 lone 8 100 - 8 - 3.6/3087=1, 3997/7.8=1 QD2 LEU 86 - H VAL 77 lone 8 100 - 8 - 3.6/3087=1 QG1 VAL 88 - H VAL 377 lone 4 90 - 5 - QG1 VAL 88 - H VAL 77 lone 4 90 - 4 - QG2 ILE 100 - H VAL 377 lone 3 98 - 3 - QG2 ILE 100 - H VAL 77 lone 3 98 - 3 - QD1 ILE 100 - H VAL 377 lone 3 97 - 3 - QD1 ILE 100 - H VAL 77 lone 2 97 - 2 - QQG VAL 104 - H VAL 377 lone 2 85 - 2 - QQG VAL 104 - H VAL 77 lone 2 85 - 2 - ?HB3 LEU 73 - H VAL 377 lone 2 100 - 2 - QD2 LEU 118 - H VAL 377 lone 2 73 - 2 - ?HB3 LEU 73 - H VAL 77 lone 2 100 - 1 - QD2 LEU 118 - H VAL 77 lone 1 73 - 2 - HB3 LEU 96 - H VAL 377 lone 1 60 - 2 - QD2 LEU 122 - H VAL 377 lone 1 76 - 2 - HB3 LEU 96 - H VAL 77 lone 1 60 - 2 - QD1 LEU 122 - H VAL 377 lone 1 78 - 2 - QD2 LEU 122 - H VAL 77 lone 1 76 - 2 - QD1 LEU 122 - H VAL 77 lone 1 78 - 2 - Peak 1029 from n15no.peaks (3.07, 8.54, 115.25 ppm; 4.64 A): 4 out of 12 assignments used, quality = 0.99: HD2 ARG 78 + H SER 379 OK 81 100 - 81 - 1.8/1030=15, 3.0/2833=14, 3.0/2830=12, 3.5/2825=10...(26) HD2 ARG 78 + H SER 79 OK 80 100 - 80 - 6.4=38, 4.9/328=17, 3.0/2833=15, 1.8/1030=15...(25) HE2 LYS 80 + H SER 379 OK 58 93 - 62 - 2893/4.6=9, 4.8/1033=9, 2877/2.9=7, 6.9/323=6...(21) HE2 LYS 80 + H SER 79 OK 47 93 - 50 - 2893/4.6=9, 4.8/1033=7, 2877/2.9=6, ~2876=4...(16) HD2 ARG 66 - H SER 379 OK 19 78 - 24 - 3.3/1033=5, 2839=2, 285/5.7=2, 1039/4.6=2...(9) HD2 ARG 66 - H SER 79 OK 17 78 - 22 - 3.3/1033=5, 2839=2, 1039/4.6=2, 6.4/217=1...(9) HB2 CYS 49 - H SER 379 OK 17 93 - 18 - 7.7/1984=3, 4.7/325=3, 4.1/321=2, 2002/4.0=2 HB2 CYS 49 - H SER 79 OK 16 93 - 17 - 7.7/1984=3, 4.7/325=3, 4.1/321=2, 2002/4.0=1 HB3 PHE 92 - H SER 379 OK 12 90 - 13 - 2.4/325=2, 3.0/326=1 HB3 PHE 92 - H SER 79 OK 11 90 - 12 - 2.4/325=2, 3.0/326=1 HD3 ARG 66 - H SER 379 OK 11 60 - 18 - 3.3/1033=5, 1.8/2839=2, 6.4/217=1, 2839=1 HD3 ARG 66 - H SER 79 OK 10 60 - 17 - 3.3/1033=5, 1.8/2839=2, 6.4/217=1, 2839=1 Peak 1030 from n15no.peaks (2.76, 8.54, 115.25 ppm; 4.56 A): 2 out of 10 assignments used, quality = 0.93: HD3 ARG 78 + H SER 379 OK 73 96 - 77 - 3.0/2833=13, 3.0/2830=12, 2838=10, 3.5/2825=10...(21) HD3 ARG 78 + H SER 79 OK 72 96 - 75 - 6.4=36, 4.9/328=16, 3.0/2833=15, 3.0/2830=13...(17) HB3 TRP 72 - H SER 379 lone 10 100 - 10 - 1021/4.6=1, 274/3.6=1 QB TYR 52 - H SER 379 poor 10 73 - 13 - 274/3.6=2, 2793/5.2=2, 279/4.7=2, 1021/4.6=1...(7) HB3 TRP 72 - H SER 79 lone 9 100 - 9 - 1021/4.6=1 QB TYR 52 - H SER 79 poor 9 73 - 13 - 274/3.6=2, 2793/5.3=2, 279/4.6=1, 1021/4.6=1...(7) HA ARG 44 - H SER 379 lone 4 65 - 6 - HA ARG 44 - H SER 79 lone 4 65 - 6 - QB PRO 40 - H SER 379 lone 2 73 - 3 - QB PRO 40 - H SER 79 lone 2 73 - 3 - Peak 1031 from n15no.peaks (2.47, 8.54, 115.25 ppm; 3.68 A): 0 out of 14 assignments used, low quality = 0.35: QG GLN 82 - H SER 379 OK 20 63 - 32 - 3.3/2933=11, 2934=9, 4.3/340=8, 4.5/320=7 QG GLN 82 - H SER 79 OK 19 63 - 30 - 3.3/2933=10, 2934=8, 4.3/340=7, 4.5/320=7 HG3 GLN 59 - H SER 379 lone 4 73 - 6 - 3.5/325=2, 3.5/324=2 HG3 GLN 59 - H SER 79 lone 4 73 - 5 - 3.5/325=2, 3.5/324=2 QB GLU 90 - H SER 379 lone 4 100 - 4 - HG2 GLU 113 - H SER 379 lone 4 99 - 4 - HG2 GLU 113 - H SER 79 lone 4 99 - 4 - QB GLU 90 - H SER 79 lone 4 100 - 4 - HG3 GLN 71 - H SER 379 lone 3 73 - 5 - 2934=1 HG3 GLN 71 - H SER 79 lone 3 73 - 4 - 2934=1 HG2 GLN 59 - H SER 379 lone 3 60 - 5 - 3.5/325=2, 3.5/324=2 HG2 GLN 59 - H SER 79 lone 3 60 - 5 - 3.5/325=2, 3.5/324=2 HG3 GLN 64 - H SER 379 lone 1 98 - 1 - HG3 GLN 64 - H SER 79 lone 1 98 - 1 - Peak 1032 from n15no.peaks (2.36, 8.54, 115.25 ppm; 3.57 A): 0 out of 10 assignments used, low quality = 0.10: HG2 GLU 67 - H SER 379 OK 10 89 - 12 - 2477=2, 4.8/217=1, 2783/4.7=1 HG2 GLU 67 - H SER 79 poor 10 89 - 11 - 2477=2, 2783/4.6=1, 4.8/217=1 HG2 GLU 76 - H SER 379 lone 5 57 - 9 - 6.8/2766=2, 8.8/297=1, 1015/7.8=1, 6.8/2765=1 HG2 GLN 101 - H SER 379 lone 5 89 - 5 - 2783/4.7=1 HG2 GLU 76 - H SER 79 lone 5 57 - 8 - 6.8/2766=2, 1015/7.8=1, 8.8/321=1, 6.8/2765=1 HG2 GLN 101 - H SER 79 lone 5 89 - 5 - 2783/4.6=1 HG3 GLU 60 - H SER 379 lone 4 100 - 4 - 2783/4.7=1 HG3 GLU 60 - H SER 79 lone 3 100 - 3 - QG GLU 99 - H SER 379 lone 2 85 - 2 - QG GLU 99 - H SER 79 lone 2 85 - 2 - Peak 1033 from n15no.peaks (1.85, 8.54, 115.25 ppm; 3.63 A): 4 out of 12 assignments used, quality = 0.59: HB2 LYS 80 + H SER 379 OK 29 81 - 36 - 4.0/323=6, 1.8/1035=5, 2899/4.6=4, 282/5.7=3...(17) HB2 LYS 80 + H SER 79 OK 25 81 - 31 - 6.9=15, 1.8/1035=5, 8.4/328=3, 7.1/326=3...(8) QB ARG 66 + H SER 379 OK 13 98 - 13 - 4.0/217=2, 7.0/1032=1, 2.5/2446=1 QB ARG 66 + H SER 79 OK 12 98 - 12 - 4.0/217=2, 7.0/1032=1, 2.5/2446=1 HG2 GLN 91 - H SER 379 lone 3 93 - 3 - HG2 GLN 91 - H SER 79 lone 2 93 - 3 - HB2 LEU 122 - H SER 379 lone 2 100 - 2 - 3.1/3997=1 HB2 LEU 122 - H SER 79 lone 2 100 - 2 - HG LEU 96 - H SER 379 lone 2 78 - 2 - HG LEU 96 - H SER 79 lone 2 78 - 2 - HG2 ARG 103 - H SER 379 lone 1 85 - 1 - HG2 ARG 103 - H SER 79 lone 1 85 - 1 - Peak 1034 from n15no.peaks (1.76, 8.54, 115.25 ppm; 3.64 A): 4 out of 30 assignments used, quality = 0.96: HG2 ARG 78 + H SER 79 OK 68 99 - 68 - 5.3=32, 4.2/328=13, 1.8/2833=10, 2816/4.6=9...(14) HG2 ARG 78 + H SER 379 OK 65 99 - 66 - 2830=10, 1.8/2833=9, 3.0/1030=8, 2789/3.6=7...(20) QE MET 83 + H SER 379 OK 41 97 - 43 - 1650/4.6=6, 1645/4.7=5, 6.2/320=4, 1642/6.3=4...(16) QE MET 83 + H SER 79 OK 38 97 - 40 - 1650/4.6=6, 1645/4.6=5, 6.2/320=4, 1642/6.4=3...(16) QD LYS 80 - H SER 379 OK 32 81 - 40 - 3.3/1033=8, 5.1/323=5, 2897/4.6=5, 3.3/1035=4...(15) QD LYS 80 - H SER 79 OK 30 81 - 37 - 7.6=11, 3.3/1033=7, 3.3/1035=3, 2.5/1029=3...(13) QB LEU 84 - H SER 379 OK 24 99 - 24 - 5.9/320=5, 4.0/322=2, 8.2/2933=2, 7.7/3997=2...(8) QB LEU 84 - H SER 79 OK 23 99 - 23 - 5.9/320=4, 4.0/322=2, 7.7/3997=2, 8.2/2933=2...(8) HB2 LEU 86 - H SER 379 OK 20 100 - 20 - 3.1/3997=8, 4.1/324=4, 2.9/3088=1 HB2 LEU 86 - H SER 79 OK 20 100 - 20 - 3.1/3997=8, 4.1/324=4, 2.9/3088=1 HB2 ARG 108 - H SER 379 OK 11 100 - 11 - 2.5/1035=1, 272/3.6=1, 3.9/321=1 HB2 ARG 108 - H SER 79 OK 11 100 - 11 - 2.5/1035=1, 272/3.6=1, 3.9/321=1 QB ARG 48 - H SER 379 poor 10 83 - 12 - 2.1/1984=6, 3.9/321=1, 6.5/325=1 QB ARG 48 - H SER 79 poor 9 83 - 11 - 2.1/1984=5, 3.9/321=1, 6.5/325=1 HG3 PRO 109 - H SER 379 lone 9 93 - 10 - HG3 PRO 109 - H SER 79 lone 8 93 - 9 - HB2 LEU 45 - H SER 379 lone 5 99 - 5 - HB2 LEU 45 - H SER 79 lone 5 99 - 5 - HB2 LEU 62 - H SER 379 lone 4 97 - 4 - HG2 ARG 70 - H SER 379 lone 3 87 - 4 - HB2 LEU 62 - H SER 79 lone 3 97 - 3 - HG2 ARG 70 - H SER 79 lone 3 87 - 4 - HB3 GLU 53 - H SER 379 lone 3 63 - 5 - HG3 ARG 123 - H SER 379 lone 3 97 - 3 - HB3 GLU 53 - H SER 79 lone 3 63 - 5 - HG3 ARG 123 - H SER 79 lone 3 97 - 3 - HG3 ARG 103 - H SER 379 lone 2 85 - 2 - HG3 ARG 103 - H SER 79 lone 2 85 - 2 - ?HB3 LEU 73 - H SER 379 lone 0 27 - 0 - ?HB3 LEU 73 - H SER 79 lone 0 27 - 0 - Peak 1035 from n15no.peaks (1.51, 8.54, 115.25 ppm; 3.59 A): 4 out of 16 assignments used, quality = 0.94: HB3 ARG 78 + H SER 79 OK 65 87 - 75 - 4.6=48, 3.0/328=18, 3.0/2833=9, 3.0/2830=8...(13) HB3 ARG 78 + H SER 379 OK 54 87 - 62 - 3.0/328=10, 3.0/2833=8, 3.0/2830=7, 3.5/1030=7...(23) HB3 LYS 80 + H SER 379 OK 41 96 - 43 - 1.8/1033=11, 4.0/323=6, 2898/4.6=5, 729/5.7=3...(18) HB3 LYS 80 + H SER 79 OK 35 96 - 36 - 6.9=14, 1.8/1033=10, 8.4/328=3, 7.1/326=2...(9) HB3 LEU 68 - H SER 379 OK 18 100 - 18 - 3.1/2534=2, 2525=2, 3.0/2528=2, 3.1/2514=2...(7) HB3 LEU 68 - H SER 79 OK 17 100 - 17 - 3.1/2534=2, 2525=2, 3.1/2514=2, 3.0/2528=2...(6) QG ARG 108 - H SER 379 OK 13 87 - 15 - 1201/3.6=2, 1286/4.7=2, 1026/4.6=1, 1729/7.0=1 QG ARG 108 - H SER 79 OK 12 87 - 14 - 1201/3.6=2, 1286/4.6=2, 1026/4.6=1, 1729/7.2=1 HG3 ARG 70 - H SER 379 lone 5 87 - 6 - HG3 ARG 70 - H SER 79 lone 5 87 - 6 - QB ALA 117 - H SER 379 lone 5 96 - 5 - QB ALA 117 - H SER 79 lone 4 96 - 4 - HB2 ARG 44 - H SER 379 lone 3 99 - 4 - HB2 ARG 44 - H SER 79 lone 3 99 - 3 - ?HB3 LEU 73 - H SER 379 lone 1 61 - 1 - ?HB3 LEU 73 - H SER 79 lone 1 61 - 1 - Peak 1036 from n15no.peaks (0.90, 8.54, 115.25 ppm; 4.86 A): 4 out of 22 assignments used, quality = 0.99: QG1 VAL 77 + H SER 79 OK 74 100 - 74 - 7.2=31, 5.7/328=15, 2.1/2766=12, 4.0/321=11...(17) QG2 VAL 77 + H SER 379 OK 71 96 - 75 - 2766=13, 4.0/297=11, 5.7/328=8, 1738/4.6=8...(29) QG2 VAL 77 + H SER 79 OK 71 96 - 74 - 7.2=31, 5.7/328=15, 4.0/321=11, 7.0/2833=7...(18) QG1 VAL 77 + H SER 379 OK 70 100 - 70 - 2.1/2766=12, 4.0/297=11, 5.7/328=8, 2765=7...(27) QD2 LEU 86 - H SER 379 OK 39 99 - 39 - 3997=18, 4.7/324=7, 2786/5.2=2, 2817/5.2=2...(11) QD2 LEU 86 - H SER 79 OK 38 99 - 39 - 3997=18, 4.7/324=7, 2786/5.3=2, 3079/4.6=2...(11) QG1 VAL 88 - H SER 379 OK 28 98 - 29 - 6.5/324=4, 2.1/3163=4, 8.0/3997=4, 2765=3...(7) QG1 VAL 88 - H SER 79 OK 27 98 - 28 - 6.5/324=4, 2.1/3163=4, 8.0/3997=4, 2765=3...(7) QG2 ILE 100 - H SER 379 lone 10 100 - 10 - 6.8/1032=2 QG2 ILE 100 - H SER 79 lone 9 100 - 9 - 6.8/1032=2 QD2 LEU 118 - H SER 379 lone 8 89 - 8 - QD2 LEU 118 - H SER 79 lone 7 89 - 8 - QD1 ILE 100 - H SER 379 lone 6 87 - 7 - 7.4/1032=1 HB3 LEU 96 - H SER 379 lone 6 78 - 8 - QD1 ILE 100 - H SER 79 lone 6 87 - 7 - 7.4/1032=1 HB3 LEU 96 - H SER 79 lone 6 78 - 7 - QD1 LEU 122 - H SER 379 lone 4 60 - 6 - 2.1/3997=2, 3.1/1033=1 QD1 LEU 122 - H SER 79 lone 3 60 - 6 - 2.1/3997=2, 3.1/1033=1 ?HB3 LEU 73 - H SER 379 lone 3 100 - 3 - ?HB3 LEU 73 - H SER 79 lone 3 100 - 3 - QQG VAL 104 - H SER 379 lone 3 68 - 4 - QQG VAL 104 - H SER 79 lone 3 68 - 4 - Peak 1037 from n15no.peaks (2.99, 9.09, 119.98 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.97: HE3 LYS 80 + H LYS 380 OK 86 99 - 88 - 2895=16, 1.8/2893=16, 731/2.9=15, 2.5/2897=15...(22) HE3 LYS 80 + H LYS 80 OK 81 99 - 82 - 6.9=33, 1.8/2893=15, 731/2.9=15, 2863/4.9=10...(21) Peak 1039 from n15no.peaks (3.08, 9.09, 119.98 ppm; 4.62 A): 2 out of 12 assignments used, quality = 0.98: HE2 LYS 80 + H LYS 380 OK 88 100 - 88 - 1.8/1037=19, 2893=15, 2.5/2897=14, ~731=11...(29) HE2 LYS 80 + H LYS 80 OK 82 100 - 82 - 6.9=30, 1.8/1037=18, ~731=10, 2870/4.9=10...(26) HD2 ARG 78 - H LYS 380 OK 41 87 - 48 - 6.4/323=6, 2839/4.6=5, 3.5/1042=4, 285/2.9=3...(21) HD2 ARG 78 - H LYS 80 OK 32 87 - 37 - 2839/4.6=5, 3.5/1042=4, 273/6.6=3, 3.0/1040=3...(15) HD2 ARG 66 - H LYS 380 OK 25 99 - 25 - 285/2.9=3, 290/4.0=2, 3.3/1043=2, 2857/4.0=2...(13) HD2 ARG 66 - H LYS 80 OK 24 99 - 25 - 285/2.9=3, 290/4.0=2, 3.3/1043=2, 2857/4.0=2...(13) HB2 CYS 49 - H LYS 380 lone 10 100 - 10 - 2002/4.4=2 HB2 CYS 49 - H LYS 80 lone 9 100 - 9 - 2002/4.5=1 HB2 PHE 92 - H LYS 380 lone 4 81 - 5 - HB2 PHE 92 - H LYS 80 lone 4 81 - 5 - HB3 PHE 92 - H LYS 380 lone 4 57 - 6 - HB3 PHE 92 - H LYS 80 lone 3 57 - 6 - Peak 1040 from n15no.peaks (1.76, 9.09, 119.98 ppm; 4.26 A): 2 out of 30 assignments used, quality = 0.96: QD LYS 80 + H LYS 380 OK 82 93 - 87 - 2.5/1037=15, 2897=12, 2.5/2893=11, 3.3/2898=10...(34) QD LYS 80 + H LYS 80 OK 81 93 - 87 - 5.1=58, 2.5/1037=14, 2.5/2893=11, 2.5/1041=10...(21) HG2 ARG 78 - H LYS 80 OK 44 95 - 46 - 7.7=17, 2830/4.6=8, 2816/7.7=3, 3.0/1042=3...(15) HG2 ARG 78 - H LYS 380 OK 42 95 - 45 - 2830/4.6=7, 5.3/323=7, 2789/6.9=4, 3.0/1042=4...(17) QE MET 83 - H LYS 380 OK 34 87 - 40 - 1650=11, 1649/4.6=9, 1639/2.9=6, 1644/3.6=4...(12) QE MET 83 - H LYS 80 OK 33 87 - 38 - 1650=10, 1649/4.7=8, 1639/2.9=6, 1644/3.6=3...(12) QB LEU 84 - H LYS 380 OK 25 100 - 25 - ~2904=4, 7.3/1650=4, ~2861=3, 284/2.9=3...(10) QB LEU 84 - H LYS 80 OK 23 100 - 23 - 7.3/1650=4, ~2904=4, ~2861=2, 284/2.9=2...(10) HB2 LEU 45 - H LYS 380 OK 17 100 - 17 - 284/2.9=2, 2851/4.0=2, 289/4.0=2, ~2861=2...(7) HB2 LEU 45 - H LYS 80 OK 17 100 - 17 - 284/2.9=2, 2851/4.0=2, 289/4.0=2, ~2861=2...(7) HG3 PRO 109 - H LYS 380 OK 10 99 - 10 - 2.3/1043=1, 3682/3.6=1 HG3 PRO 109 - H LYS 80 lone 9 99 - 9 - 2.3/1043=1 HB2 ARG 108 - H LYS 380 lone 7 99 - 7 - 2.5/1042=1 HB2 LEU 62 - H LYS 380 lone 7 100 - 7 - HB2 LEU 62 - H LYS 80 lone 7 100 - 6 - HB2 ARG 108 - H LYS 80 lone 6 99 - 6 - HB2 LEU 86 - H LYS 380 lone 5 98 - 5 - 1034/4.6=1 HB2 LEU 86 - H LYS 80 lone 5 98 - 5 - 1034/4.6=1 HG2 ARG 70 - H LYS 380 lone 3 97 - 3 - HG2 ARG 70 - H LYS 80 lone 3 97 - 3 - HG LEU 89 - H LYS 380 lone 3 73 - 4 - HG LEU 89 - H LYS 80 lone 3 73 - 4 - QB ARG 48 - H LYS 380 lone 2 65 - 3 - QB ARG 48 - H LYS 80 lone 2 65 - 3 - HG3 ARG 123 - H LYS 380 lone 2 100 - 2 - HG3 ARG 123 - H LYS 80 lone 2 100 - 2 - HG3 ARG 103 - H LYS 380 lone 2 96 - 2 - HG3 ARG 103 - H LYS 80 lone 1 96 - 1 - ?HB3 LEU 73 - H LYS 380 lone 0 28 - 1 - ?HB3 LEU 73 - H LYS 80 lone 0 28 - 1 - Peak 1041 from n15no.peaks (1.17, 9.09, 119.98 ppm; 4.74 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + H LYS 80 OK 96 100 - 96 - 4.9=89, 730/2.9=15, 3.9/1037=13, 5.0/334=13...(18) HG3 LYS 80 + H LYS 380 OK 91 100 - 91 - 2.5/2897=14, 3.9/1037=14, 730/2.9=14, 3.0/2898=13...(28) ?HB3 LEU 73 - H LYS 380 OK 29 97 - 30 - 730/2.9=5, 2859/4.0=4, 2848/4.0=4, 1047/4.6=4...(8) ?HB3 LEU 73 - H LYS 80 OK 28 97 - 29 - 730/2.9=4, 2859/4.0=4, 2848/4.0=4, 1047/4.7=4...(9) HG13 ILE 100 - H LYS 380 OK 17 100 - 17 - 3480/2.9=3, 2859/4.0=2, 2848/4.0=2, 2885/5.1=1...(6) HG13 ILE 100 - H LYS 80 OK 16 100 - 16 - 3480/2.9=3, 2859/4.0=2, 2848/4.0=2, 2885/4.9=2...(6) Peak 1042 from n15no.peaks (1.51, 9.09, 119.98 ppm; 4.42 A): 2 out of 16 assignments used, quality = 0.99: HB3 LYS 80 + H LYS 80 OK 96 96 - 100 - 4.0=100 HB3 LYS 80 + H LYS 380 OK 85 96 - 89 - 1.8/2899=13, 4.4/334=12, 2898=12, 3.0/2901=12...(31) HB3 ARG 78 - H LYS 380 OK 44 87 - 51 - 4.6/323=8, 2825/4.6=7, 2785/6.9=5, 6.7/2845=5...(22) HB3 ARG 78 - H LYS 80 OK 40 87 - 46 - 7.7=19, 1035/4.6=6, 6.7/332=5, 6.7/331=3...(15) QG ARG 108 - H LYS 380 OK 11 87 - 13 - 1035/4.6=1, 1729/9.0=1 QG ARG 108 - H LYS 80 poor 9 87 - 11 - 1035/4.6=1, 1201/6.6=1, 3649/7.1=1 HB3 LEU 68 - H LYS 380 lone 9 100 - 9 - 2525/4.6=2 HB3 LEU 68 - H LYS 80 lone 9 100 - 9 - 2525/4.6=2 HB2 ARG 44 - H LYS 380 lone 7 99 - 8 - 729/2.9=1, 2886/4.0=1 HB2 ARG 44 - H LYS 80 lone 7 99 - 7 - 729/2.9=1, 2886/4.0=1 HG3 ARG 70 - H LYS 380 lone 5 87 - 6 - QB ALA 117 - H LYS 380 lone 5 96 - 5 - HG3 ARG 70 - H LYS 80 lone 5 87 - 5 - QB ALA 117 - H LYS 80 lone 5 96 - 5 - ?HB3 LEU 73 - H LYS 380 lone 1 61 - 1 - ?HB3 LEU 73 - H LYS 80 lone 1 61 - 1 - Peak 1043 from n15no.peaks (1.88, 9.09, 119.98 ppm; 4.43 A): 2 out of 14 assignments used, quality = 1.00: HB2 LYS 80 + H LYS 80 OK 99 99 - 100 - 4.0=100 HB2 LYS 80 + H LYS 380 OK 88 99 - 89 - 2899=13, 1.8/2898=13, 4.4/334=12, 282/2.9=12...(29) QB ARG 66 - H LYS 380 OK 18 87 - 21 - 282/2.9=4, 2850/4.0=3, 3.3/1039=2, 2.5/333=2...(9) QB ARG 66 - H LYS 80 OK 18 87 - 21 - 282/2.9=3, 2850/4.0=2, 3.3/1039=2, 2.5/333=2...(9) HB3 PRO 109 - H LYS 380 OK 12 99 - 12 - 3687/3.6=1, 282/2.9=1, 2850/4.0=1 HB3 PRO 109 - H LYS 80 OK 11 99 - 11 - 3687/3.6=1, 282/2.9=1, 2850/4.0=1 QB ALA 61 - H LYS 80 lone 5 93 - 6 - 1605/6.6=1 QB ALA 61 - H LYS 380 lone 5 93 - 6 - 1605/6.9=1 HG LEU 96 - H LYS 380 lone 4 100 - 4 - HG LEU 96 - H LYS 80 lone 4 100 - 4 - HB3 PRO 112 - H LYS 380 lone 3 60 - 6 - HB3 PRO 112 - H LYS 80 lone 3 60 - 5 - HB2 ARG 124 - H LYS 380 lone 2 87 - 2 - HB2 ARG 124 - H LYS 80 lone 2 87 - 2 - Peak 1044 from n15no.peaks (3.06, 8.71, 116.92 ppm; 5.08 A): 4 out of 14 assignments used, quality = 0.95: HE2 LYS 80 + H GLU 381 OK 66 81 - 81 - 2.5/2896=18, 2894=14, 4.8/2888=13, 4.8/2889=12...(20) HE2 LYS 80 + H GLU 81 OK 60 81 - 74 - 8.0=25, 2.5/2896=19, 3.9/1047=12, 4.8/1049=12...(19) HD2 ARG 78 + H GLU 381 OK 43 100 - 43 - 8.9/2846=4, 3.5/1048=4, 2839/7.8=4, 2836/4.6=4...(18) HD2 ARG 78 + H GLU 81 OK 41 100 - 41 - 8.9/2846=4, 2839/7.3=4, 3.5/1048=4, 2836/4.6=3...(18) HD2 ARG 66 - H GLU 381 OK 14 60 - 23 - 285/3.6=3, 290/4.6=2, 2857/4.6=2, 2441=2...(11) HD2 ARG 66 - H GLU 81 OK 13 60 - 22 - 285/3.6=2, 290/4.4=2, 2857/4.4=2, 2441=2...(11) HD3 ARG 66 - H GLU 381 OK 13 78 - 17 - 1.8/2441=3, 2.5/2443=2, 3.3/2447=2, 1289/3.6=2...(7) HD3 ARG 66 - H GLU 81 OK 13 78 - 17 - 1.8/2441=3, 2.5/2443=2, 3.3/2447=2, 2419/4.4=2...(8) HB2 CYS 49 - H GLU 381 lone 7 81 - 9 - 4.1/337=1 HB2 CYS 49 - H GLU 81 lone 7 81 - 9 - 4.1/337=1 HB3 PHE 92 - H GLU 381 lone 6 98 - 6 - HB3 PHE 92 - H GLU 81 lone 6 98 - 6 - HB3 PHE 47 - H GLU 381 lone 3 71 - 4 - HB3 PHE 47 - H GLU 81 lone 3 71 - 4 - Peak 1046 from n15no.peaks (0.74, 8.71, 116.92 ppm; 4.55 A): 12 out of 12 assignments used, quality = 0.94: QD1 LEU 84 + H GLU 381 OK 41 100 - 41 - 6.8/350=7, 4.5/337=5, 8.0/1649=5, 2861/3.6=4...(16) QD1 LEU 84 + H GLU 81 OK 39 100 - 40 - 6.8/350=7, 4.5/337=5, 8.0/1649=4, 2861/3.6=4...(16) QD2 LEU 45 + H GLU 381 OK 22 97 - 23 - 2861/3.6=4, 2860/4.6=4, 2849/4.6=3, 2853/5.4=3...(6) QD2 LEU 45 + H GLU 81 OK 22 97 - 22 - 2860/4.4=4, 2849/4.4=4, 2861/3.6=3, 2853/5.7=3...(6) ?HB3 LEU 73 + H GLU 381 OK 19 95 - 20 - 3028/5.0=3, 2861/3.6=3, 2860/4.6=2, 3029/5.0=2...(7) ?HB3 LEU 73 + H GLU 81 OK 19 95 - 20 - 3028/5.1=3, 2861/3.6=2, 2860/4.4=2, 2849/4.4=2...(7) QD1 LEU 65 + H GLU 381 OK 15 95 - 16 - 2861/3.6=2, 2860/4.6=2, 3028/5.0=1, 2849/4.6=1 QD1 LEU 65 + H GLU 81 OK 15 95 - 16 - 2861/3.6=2, 2860/4.4=2, 2849/4.4=1, 3028/5.1=1 QD1 LEU 87 + H GLU 381 OK 14 100 - 14 - 2861/3.6=2, 3028/5.0=1, 2860/4.6=1, 2853/5.4=1...(6) QD1 LEU 87 + H GLU 81 OK 14 100 - 14 - 2861/3.6=2, 2860/4.4=1, 3028/5.1=1, 2849/4.4=1...(7) QD2 LEU 89 + H GLU 381 OK 12 100 - 12 - 2861/3.6=2, 2853/5.4=1, 2860/4.6=1, 2849/4.6=1 QD2 LEU 89 + H GLU 81 OK 11 100 - 11 - 2861/3.6=1, 2860/4.4=1, 2849/4.4=1, 2853/5.7=1 Peak 1047 from n15no.peaks (1.16, 8.71, 116.92 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.98: HG3 LYS 80 + H GLU 81 OK 89 99 - 90 - 5.0=67, 2.5/2896=15, 3.0/1049=15, 3.0/1048=12...(22) HG3 LYS 80 + H GLU 381 OK 80 99 - 81 - 2.5/2896=14, 3.0/2888=14, 3.0/2889=13, 3.9/2900=11...(24) ?HB3 LEU 73 - H GLU 381 OK 25 97 - 26 - 730/3.6=4, 2859/4.6=4, 2848/4.6=4, 1041/4.6=3...(8) ?HB3 LEU 73 - H GLU 81 OK 24 97 - 24 - 730/3.6=4, 2859/4.4=3, 2848/4.4=3, 1041/4.7=3...(8) HG13 ILE 100 - H GLU 381 OK 12 100 - 12 - 3480/3.6=2, 2859/4.6=2, 2848/4.6=1, 2885/5.2=1...(6) HG13 ILE 100 - H GLU 81 OK 12 100 - 12 - 3480/3.6=2, 2859/4.4=2, 2848/4.4=2, 2885/5.0=1 Peak 1048 from n15no.peaks (1.51, 8.71, 116.92 ppm; 3.74 A): 2 out of 16 assignments used, quality = 0.95: HB3 LYS 80 + H GLU 81 OK 81 96 - 84 - 4.4=63, 1.8/1049=15, 4.0/334=10, 3.3/2896=9...(20) HB3 LYS 80 + H GLU 381 OK 72 96 - 75 - 1.8/1049=14, 2889=11, 4.0/334=9, 3.0/2900=9...(25) HB3 ARG 78 - H GLU 381 OK 26 87 - 30 - 6.7/2846=4, 4.0/337=3, 7.7/334=3, 3.5/1044=2...(17) HB3 ARG 78 - H GLU 81 OK 22 87 - 25 - 6.7/2846=4, 7.7/334=3, 4.0/337=3, 6.0/344=2...(11) HB2 ARG 44 - H GLU 381 lone 5 99 - 5 - HB2 ARG 44 - H GLU 81 lone 5 99 - 5 - HB3 LEU 68 - H GLU 381 lone 5 100 - 5 - HB3 LEU 68 - H GLU 81 lone 5 100 - 5 - QG ARG 108 - H GLU 381 lone 5 87 - 5 - QB ALA 117 - H GLU 381 lone 5 96 - 5 - 3904/4.6=2 QB ALA 117 - H GLU 81 lone 5 96 - 5 - 3904/4.6=2 QG ARG 108 - H GLU 81 lone 4 87 - 5 - HG3 ARG 70 - H GLU 381 lone 3 87 - 4 - HG3 ARG 70 - H GLU 81 lone 3 87 - 3 - ?HB3 LEU 73 - H GLU 381 lone 1 61 - 1 - ?HB3 LEU 73 - H GLU 81 lone 1 61 - 1 - Peak 1049 from n15no.peaks (1.89, 8.71, 116.92 ppm; 3.11 A): 2 out of 18 assignments used, quality = 0.73: HB2 LYS 80 + H GLU 81 OK 51 83 - 62 - 4.4=36, 1.8/1048=8, 4.0/334=7, 3.3/2896=6...(13) HB2 LYS 80 + H GLU 381 OK 45 83 - 55 - 1.8/1048=7, 4.0/334=6, 2888=6, 3.0/2900=6...(23) HB3 GLU 113 - H GLU 381 poor 9 71 - 13 - 3830=2, 1.8/3831=2, 1059/4.6=2, 3.0/3825=1 HB3 GLU 113 - H GLU 81 poor 9 71 - 13 - 3830=2, 1059/4.6=2, 1.8/3831=2, 3.0/3825=1 HB3 PRO 112 - H GLU 381 lone 5 92 - 6 - HB3 PRO 112 - H GLU 81 lone 5 92 - 6 - HB3 PRO 109 - H GLU 381 lone 5 99 - 5 - HB3 PRO 109 - H GLU 81 lone 4 99 - 4 - QB ALA 61 - H GLU 381 lone 3 100 - 3 - QB ALA 61 - H GLU 81 lone 3 100 - 3 - HB2 ARG 124 - H GLU 381 lone 2 100 - 2 - HB2 ARG 124 - H GLU 81 lone 2 100 - 2 - HG LEU 96 - H GLU 381 lone 1 85 - 1 - HG LEU 96 - H GLU 81 lone 1 85 - 1 - HB2 ARG 74 - H GLU 381 lone 1 63 - 1 - HB2 ARG 74 - H GLU 81 lone 1 63 - 1 - HB3 ARG 103 - H GLU 381 lone 0 76 - 0 - HB3 ARG 103 - H GLU 81 lone 0 76 - 0 - Peak 1050 from n15no.peaks (2.00, 8.71, 116.92 ppm; 3.08 A): 4 out of 30 assignments used, quality = 0.94: HB2 GLU 81 + H GLU 81 OK 61 87 - 70 - 4.0=45, 1.8/2920=12, 3.0/2913=8, 3.0/2912=8...(15) HB2 GLU 81 + H GLU 381 OK 51 87 - 59 - 1.8/2920=10, 2921=9, 3.0/2915=9, 3.0/2912=7...(23) QB GLN 82 + H GLU 81 OK 48 100 - 48 - 5.8=15, 3.3/339=9, 3.9/350=6, 2.1/1052=4...(15) QB GLN 82 + H GLU 381 OK 43 100 - 43 - 3.3/339=9, 3.9/350=6, 5.2/2915=4, 2.1/1052=4...(18) HB2 GLU 113 - H GLU 381 OK 11 81 - 14 - 1.8/3830=3, 3831=2, 292/3.0=1, 3.0/3825=1 HB2 GLU 113 - H GLU 81 OK 11 81 - 13 - 1.8/3830=3, 3831=2, 292/3.0=1, 3.0/3825=1 HB2 PRO 109 - H GLU 381 lone 3 100 - 3 - 1.8/1049=1 HB2 PRO 109 - H GLU 81 lone 3 100 - 3 - QB GLU 76 - H GLU 381 lone 2 100 - 2 - QB GLU 76 - H GLU 81 lone 2 100 - 2 - HB3 PRO 126 - H GLU 381 lone 2 93 - 2 - HB3 PRO 126 - H GLU 81 lone 2 93 - 2 - HB3 PRO 98 - H GLU 381 lone 1 99 - 1 - HB3 PRO 98 - H GLU 81 lone 1 99 - 1 - HB3 GLU 60 - H GLU 381 lone 1 98 - 1 - HB3 GLU 60 - H GLU 81 lone 1 98 - 1 - QB ARG 70 - H GLU 381 lone 1 89 - 1 - QB ARG 70 - H GLU 81 lone 1 89 - 1 - QG PRO 75 - H GLU 381 lone 1 98 - 1 - QG PRO 75 - H GLU 81 lone 1 98 - 1 - QB GLU 54 - H GLU 381 lone 1 78 - 1 - QB GLU 54 - H GLU 81 lone 1 78 - 1 - QB ARG 123 - H GLU 381 lone 1 78 - 1 - QB ARG 123 - H GLU 81 lone 1 78 - 1 - HG LEU 93 - H GLU 381 lone 1 100 - 1 - HG LEU 93 - H GLU 81 lone 1 100 - 1 - HB2 ARG 103 - H GLU 381 lone 0 100 - 0 - HB2 ARG 103 - H GLU 81 lone 0 100 - 0 - HB2 GLU 53 - H GLU 381 lone 0 78 - 0 - HB2 GLU 53 - H GLU 81 lone 0 78 - 0 - Peak 1051 from n15no.peaks (2.20, 8.71, 116.92 ppm; 3.63 A): 8 out of 14 assignments used, quality = 0.95: HG3 GLU 81 + H GLU 81 OK 63 83 - 76 - 5.1=36, 1.8/2912=14, 3.0/2920=13, 3.0/2921=12...(17) HG3 GLU 81 + H GLU 381 OK 58 83 - 70 - 1.8/2912=13, 2913=12, 3.0/2920=10, 3.0/2921=10...(24) HB2 MET 83 + H GLU 381 OK 28 83 - 34 - 4.0/350=8, 4.2/1649=8, 4.1/337=4, 7.2/339=3...(13) HB2 MET 83 + H GLU 81 OK 26 83 - 31 - 4.0/350=8, 4.2/1649=7, 4.1/337=3, 7.2/339=3...(11) HG3 GLU 113 + H GLU 381 OK 13 73 - 18 - 3.0/3830=3, 3.0/3831=2, 1375/3.0=2, 3819/4.6=2...(6) HG3 GLU 113 + H GLU 81 OK 12 73 - 17 - 3.0/3830=3, 3.0/3831=2, 1375/3.0=2, 3819/4.6=2...(6) HB VAL 77 + H GLU 381 OK 12 98 - 12 - 4.5/337=2, 1638/1649=1, 1638/1649=1, 1069/7.5=1...(6) HB VAL 77 + H GLU 81 OK 11 98 - 11 - 4.5/337=2, 1638/1649=1, 1069/7.6=1, 1638/1649=1...(6) HG3 PRO 58 - H GLU 381 lone 2 100 - 2 - HG3 PRO 58 - H GLU 81 lone 2 100 - 2 - HG2 PRO 98 - H GLU 381 lone 2 95 - 2 - HG2 PRO 98 - H GLU 81 lone 2 95 - 2 - HG3 GLU 41 - H GLU 381 lone 2 99 - 2 - HG3 GLU 41 - H GLU 81 lone 2 99 - 2 - Peak 1052 from n15no.peaks (2.42, 8.71, 116.92 ppm; 3.69 A): 3 out of 16 assignments used, quality = 0.96: HG2 GLU 81 + H GLU 81 OK 77 99 - 78 - 5.1=38, 1.8/2913=15, 3.0/2920=14, 3.0/2921=13...(17) HG2 GLU 81 + H GLU 381 OK 73 99 - 74 - 2912=16, 1.8/2913=13, 3.0/2920=11, 3.0/2921=10...(25) QG GLN 82 + H GLU 81 OK 42 83 - 51 - 7.1=14, 4.3/339=10, 2.1/1050=8, 4.5/350=8...(14) QG GLN 82 - H GLU 381 OK 38 83 - 46 - 4.3/339=9, 4.5/350=8, 2.1/1050=7, 6.5/2915=4...(17) QG GLN 107 - H GLU 381 lone 6 95 - 6 - 3625/4.6=2 QG GLN 107 - H GLU 81 lone 6 95 - 6 - 3625/4.6=2 HG2 GLU 60 - H GLU 381 lone 2 85 - 2 - HG2 GLU 60 - H GLU 81 lone 2 85 - 2 - HG3 GLN 71 - H GLU 381 lone 2 73 - 3 - HG3 GLN 71 - H GLU 81 lone 2 73 - 3 - HB2 PRO 98 - H GLU 381 lone 2 68 - 2 - HB2 PRO 98 - H GLU 81 lone 2 68 - 2 - QG GLN 105 - H GLU 381 lone 1 71 - 1 - QG GLN 105 - H GLU 81 lone 1 71 - 1 - HG3 GLN 59 - H GLU 81 lone 1 73 - 1 - HG3 GLN 59 - H GLU 381 lone 1 73 - 1 - Peak 1053 from n15no.peaks (3.85, 7.85, 118.66 ppm; 3.98 A): 2 out of 18 assignments used, quality = 0.99: HA GLU 81 + H GLN 82 OK 96 96 - 100 - 3.6=100 HA GLU 81 + H GLN 382 OK 69 96 - 72 - 3.0/339=16, 2916=10, 2915/4.6=9, 3.0/1062=8...(26) HA3 GLY 110 - H GLN 382 lone 5 68 - 7 - 3.5/541=2 HA3 GLY 110 - H GLN 82 lone 5 68 - 7 - 3.5/541=2 HD2 PRO 40 - H GLN 382 lone 4 100 - 4 - 2.9/1055=2 HD2 PRO 40 - H GLN 82 lone 4 100 - 4 - 2.9/1055=2 HD2 PRO 126 - H GLN 382 lone 4 76 - 5 - 4.8/338=2 HD2 PRO 126 - H GLN 82 lone 4 76 - 5 - 4.8/338=2 HA GLU 54 - H GLN 82 lone 3 93 - 3 - HA GLU 54 - H GLN 382 lone 3 93 - 3 - HA ARG 48 - H GLN 382 lone 3 97 - 3 - HA ARG 48 - H GLN 82 lone 3 97 - 3 - HD3 PRO 98 - H GLN 82 lone 2 97 - 2 - HD3 PRO 98 - H GLN 382 lone 2 97 - 2 - QA GLY 128 - H GLN 382 lone 2 99 - 2 - QA GLY 128 - H GLN 82 lone 2 99 - 2 - HD2 PRO 97 - H GLN 382 lone 1 65 - 1 - HD2 PRO 97 - H GLN 82 lone 1 65 - 1 - Peak 1054 from n15no.peaks (3.09, 7.85, 118.66 ppm; 5.09 A): 4 out of 10 assignments used, quality = 0.76: HE2 LYS 80 + H GLN 382 OK 50 95 - 53 - 2894/4.6=10, 3.9/1061=7, 4.8/1060=6, 8.0/339=6...(15) HE2 LYS 80 + H GLN 82 OK 37 95 - 39 - 2894/4.6=9, 3.9/1061=7, 4.8/1060=6, 2893/7.7=6...(9) HD2 ARG 66 + H GLN 382 OK 14 100 - 14 - 2441/4.6=2, 285/6.9=1, 290/7.4=1, 2857/7.4=1...(6) HD2 ARG 66 + H GLN 82 OK 13 100 - 13 - 2441/4.6=2, 285/6.8=1, 290/7.6=1, 2857/7.6=1 HB2 PHE 92 - H GLN 382 lone 5 99 - 5 - HB2 CYS 49 - H GLN 382 lone 5 95 - 5 - HB2 PHE 92 - H GLN 82 lone 4 99 - 4 - HB2 CYS 49 - H GLN 82 lone 4 95 - 4 - HA CYS 69 - H GLN 82 lone 3 78 - 4 - HA CYS 69 - H GLN 382 lone 3 78 - 4 - Peak 1055 from n15no.peaks (2.74, 7.85, 118.66 ppm; 4.79 A): 0 out of 10 assignments used, low quality = 0.00: HA ARG 44 - H GLN 382 lone 8 99 - 8 - 3.0/1060=2 HA ARG 44 - H GLN 82 lone 7 99 - 7 - 3.0/1060=1 QB PRO 40 - H GLN 382 lone 4 100 - 4 - QB PRO 40 - H GLN 82 lone 4 100 - 4 - HG2 GLN 64 - H GLN 382 lone 3 95 - 3 - HG2 GLN 64 - H GLN 82 lone 3 95 - 3 - HB3 TRP 72 - H GLN 382 lone 3 73 - 4 - HB3 TRP 72 - H GLN 82 lone 3 73 - 4 - HB3 ASP 120 - H GLN 382 lone 2 83 - 3 - HB3 ASP 120 - H GLN 82 lone 2 83 - 3 - Peak 1056 from n15no.peaks (2.47, 7.85, 118.66 ppm; 3.22 A): 4 out of 14 assignments used, quality = 0.72: QG GLN 82 + H GLN 82 OK 43 81 - 54 - 4.3=40, 4.5/338=6, 305/2.9=5, 7.1/339=2...(7) HG2 GLU 113 + H GLN 382 OK 22 100 - 22 - 3.0/1059=5, 1.8/1058=3, 3817=3, 3.0/3828=2...(7) HG2 GLU 113 + H GLN 82 OK 21 100 - 21 - 3.0/1059=5, 1.8/1058=3, 3817=3, 3.0/3828=2...(6) QG GLN 82 + H GLN 382 OK 21 81 - 26 - 4.5/338=5, 3.3/341=4, 7.1/339=2, 6.5/1053=2...(10) QG GLN 107 - H GLN 382 lone 6 63 - 9 - 3625=2, 2.1/3622=2, 308/3.3=1 QG GLN 107 - H GLN 82 lone 6 63 - 9 - 3625=2, 2.1/3622=2, 308/3.3=1 HG3 GLN 71 - H GLN 382 lone 4 89 - 4 - HG3 GLN 71 - H GLN 82 lone 4 89 - 4 - HG3 GLN 59 - H GLN 382 lone 3 89 - 3 - HG3 GLN 59 - H GLN 82 lone 3 89 - 3 - HG3 GLN 64 - H GLN 382 lone 2 90 - 2 - 1.8/1055=1 HG3 GLN 64 - H GLN 82 lone 2 90 - 2 - 1.8/1055=1 QB GLU 90 - H GLN 382 lone 1 100 - 1 - QB GLU 90 - H GLN 82 lone 1 100 - 1 - Peak 1057 from n15no.peaks (2.37, 7.85, 118.66 ppm; 3.41 A): 0 out of 18 assignments used, low quality = 0.22: HG2 GLU 114 - H GLN 382 OK 12 85 - 14 - 3869=4, 1.8/3864=2, 2.5/3858=2, 7.2/1059=1 HG2 GLU 114 - H GLN 82 OK 11 85 - 13 - 3869=3, 1.8/3864=2, 2.5/3858=2, 7.2/1059=1 HG2 GLU 85 - H GLN 82 poor 9 85 - 10 - 2.5/3042=2, 1.8/3037=2, 3040=2, 3.7/3044=2 HG2 GLU 85 - H GLN 382 poor 8 85 - 10 - 2.5/3042=2, 1.8/3037=2, 3040=2, 3.7/3044=2 HG2 GLU 67 - H GLN 382 lone 4 100 - 4 - 2473=1 HG2 GLU 67 - H GLN 82 lone 4 100 - 4 - 2473=1 HG3 GLU 60 - H GLN 382 lone 3 89 - 3 - HG3 GLU 60 - H GLN 82 lone 3 89 - 3 - HG2 GLU 76 - H GLN 382 lone 2 90 - 2 - HG2 GLU 76 - H GLN 82 lone 2 90 - 2 - HB2 PRO 58 - H GLN 382 lone 2 78 - 2 - HB2 PRO 58 - H GLN 82 lone 2 78 - 2 - HG2 GLN 101 - H GLN 382 lone 1 100 - 1 - HG2 GLN 101 - H GLN 82 lone 1 100 - 1 - QG GLN 105 - H GLN 382 lone 1 60 - 2 - QG GLN 105 - H GLN 82 lone 1 60 - 2 - HB2 PRO 98 - H GLN 82 lone 1 63 - 1 - HB2 PRO 98 - H GLN 382 lone 1 63 - 1 - Peak 1058 from n15no.peaks (2.23, 7.85, 118.66 ppm; 3.85 A): 4 out of 8 assignments used, quality = 0.97: HG3 GLU 81 + H GLN 82 OK 74 99 - 74 - 4.9=48, 2907/3.6=14, 3.0/1062=11, 1.8/2911=9...(15) HG3 GLU 81 + H GLN 382 OK 56 99 - 56 - 2907/3.6=10, 2914=9, 5.1/339=8, 2913/4.6=8...(16) HB2 MET 83 + H GLN 382 OK 46 99 - 46 - 4.0/338=9, 1.8/1061=8, 2988/4.6=6, 312/6.4=4...(16) HB2 MET 83 + H GLN 82 OK 45 99 - 45 - 7.2=16, 4.0/338=11, 1.8/1061=8, 4.2/1646=3...(9) HG3 GLU 113 - H GLN 382 OK 35 100 - 36 - 1.8/1056=7, 3.0/1059=6, 3819=5, 3.0/3828=3...(10) HG3 GLU 113 - H GLN 82 OK 34 100 - 34 - 1.8/1056=7, 3.0/1059=6, 3819=5, 3.0/3828=3...(10) HG3 GLU 67 - H GLN 382 lone 3 65 - 5 - 1.8/1057=3 HG3 GLU 67 - H GLN 82 lone 3 65 - 5 - 1.8/1057=3 Peak 1059 from n15no.peaks (1.91, 7.85, 118.66 ppm; 3.43 A): 3 out of 24 assignments used, quality = 0.49: HB3 GLU 113 + H GLN 382 OK 25 96 - 26 - 3.0/1056=4, 3826=4, 1.8/3828=3, 3.0/3819=3...(7) HB3 GLU 113 + H GLN 82 OK 24 96 - 25 - 3.0/1056=4, 3826=4, 1.8/3828=3, 3.0/3819=3...(7) HB3 PRO 112 + H GLN 382 OK 10 100 - 10 - 3.9/536=1, 1.8/3807=1, 5.2/3822=1 HB3 PRO 112 - H GLN 82 poor 10 100 - 10 - 3.9/536=1, 5.2/3822=1, 1.8/3807=1 HG LEU 118 - H GLN 382 poor 7 63 - 11 - 3.0/3906=2, 2.1/3916=2, 2.1/3921=2, 3.0/3908=1 HG LEU 118 - H GLN 82 poor 7 63 - 11 - 2.1/3916=2, 2.1/3921=2, 3.0/3906=1, 3.0/3908=1 HB3 PRO 109 - H GLN 382 lone 6 83 - 7 - 1.8/1062=2, 2.3/342=1 HB3 PRO 109 - H GLN 82 lone 5 83 - 6 - 1.8/1062=2, 2.3/342=1 QB ALA 61 - H GLN 382 lone 4 95 - 4 - QB ALA 61 - H GLN 82 lone 4 95 - 4 - QB ARG 46 - H GLN 382 lone 2 87 - 3 - HB2 ARG 124 - H GLN 382 lone 2 98 - 2 - 4.4/338=1 QB ARG 46 - H GLN 82 lone 2 87 - 3 - HB2 ARG 124 - H GLN 82 lone 2 98 - 2 - 4.4/338=1 HB3 GLU 125 - H GLN 382 lone 2 60 - 3 - 3.8/338=2 HB3 GLU 125 - H GLN 82 lone 2 60 - 3 - 3.8/338=2 HB2 ARG 74 - H GLN 382 lone 2 92 - 2 - HB2 ARG 74 - H GLN 82 lone 2 92 - 2 - HB2 LEU 93 - H GLN 382 lone 1 73 - 2 - HB2 LEU 93 - H GLN 82 lone 1 73 - 2 - HB3 ARG 103 - H GLN 382 lone 1 97 - 1 - HB3 ARG 103 - H GLN 82 lone 1 97 - 1 - HG LEU 122 - H GLN 82 lone 1 63 - 2 - HG LEU 122 - H GLN 382 lone 1 63 - 2 - Peak 1060 from n15no.peaks (1.51, 7.85, 118.66 ppm; 4.22 A): 6 out of 16 assignments used, quality = 0.91: HB3 LYS 80 + H GLN 382 OK 53 96 - 56 - 4.4/339=13, 2889/4.6=8, 3.0/2905=6, 4.8/1054=6...(19) HB3 LYS 80 + H GLN 82 OK 50 96 - 53 - 7.6=17, 4.4/339=13, 3.0/2905=6, 3.0/1061=6...(13) HB3 ARG 78 + H GLN 382 OK 25 87 - 29 - 4.6/340=10, 3.5/2836=3, 6.0/342=3, 1048/4.6=2...(10) HB3 ARG 78 + H GLN 82 OK 24 87 - 28 - 4.6/340=9, 3.5/2836=3, 6.0/342=2, 1048/4.6=2...(9) QB ALA 117 + H GLN 382 OK 16 96 - 16 - 3904=3, 2.1/3903=2, 2.9/574=1, 5.5/3906=1...(6) QB ALA 117 + H GLN 82 OK 16 96 - 16 - 3904=3, 2.1/3903=2, 2.9/574=1, 5.5/3906=1...(6) HB2 ARG 44 - H GLN 382 lone 10 99 - 10 - 3.0/1055=5 HB2 ARG 44 - H GLN 82 lone 9 99 - 9 - 3.0/1055=5 QG ARG 108 - H GLN 382 lone 8 87 - 9 - 6.3/3625=2, 5.8/3622=1 QG ARG 108 - H GLN 82 lone 8 87 - 9 - 6.3/3625=2, 5.8/3622=1 HB3 LEU 68 - H GLN 382 lone 6 100 - 6 - HB3 LEU 68 - H GLN 82 lone 6 100 - 5 - HG3 ARG 70 - H GLN 82 lone 5 87 - 5 - 2.5/1062=1 HG3 ARG 70 - H GLN 382 lone 5 87 - 5 - ?HB3 LEU 73 - H GLN 382 lone 1 61 - 1 - ?HB3 LEU 73 - H GLN 82 lone 1 61 - 1 - Peak 1061 from n15no.peaks (1.65, 7.85, 118.66 ppm; 4.31 A): 4 out of 10 assignments used, quality = 0.86: HB3 MET 83 + H GLN 82 OK 45 89 - 50 - 7.2=22, 4.0/338=14, 1.8/1058=7, 6.6/1056=4...(11) HB3 MET 83 + H GLN 382 OK 44 89 - 49 - 4.0/338=11, 2986/4.6=7, 1.8/1058=7, 696/6.4=5...(17) HG2 LYS 80 + H GLN 82 OK 33 71 - 47 - 8.1=15, 5.0/339=12, 3.0/1060=7, 3.9/1054=6...(11) HG2 LYS 80 + H GLN 382 OK 31 71 - 44 - 5.0/339=11, 3.9/1054=7, 3.0/1060=7, 3.9/2905=5...(15) QG ARG 46 - H GLN 382 lone 5 100 - 4 - 8.3/1055=1 QG ARG 46 - H GLN 82 lone 4 100 - 4 - 8.3/1055=1 QG ARG 48 - H GLN 382 lone 2 60 - 2 - QG ARG 48 - H GLN 82 lone 1 60 - 2 - ?HB3 LEU 73 - H GLN 382 lone 0 42 - 1 - ?HB3 LEU 73 - H GLN 82 lone 0 42 - 1 - Peak 1062 from n15no.peaks (1.97, 7.85, 118.66 ppm; 3.50 A): 2 out of 28 assignments used, quality = 0.55: HB3 GLU 81 + H GLN 82 OK 39 60 - 64 - 4.6=43, 4.0/339=10, 1.8/2922=7, 3.0/2914=7...(12) HB3 GLU 81 + H GLN 382 OK 27 60 - 46 - 4.0/339=9, 3.0/1053=7, 1.8/2922=5, 3.0/2914=5...(15) HB2 PRO 109 - H GLN 382 lone 6 78 - 7 - 1.8/1059=2, 2.3/342=1 HB2 PRO 109 - H GLN 82 lone 6 78 - 7 - 1.8/1059=2, 2.3/342=1 QB ARG 70 - H GLN 82 lone 3 97 - 3 - HB3 PRO 126 - H GLN 382 lone 3 95 - 3 - QB ARG 70 - H GLN 382 lone 3 97 - 3 - HB3 PRO 126 - H GLN 82 lone 3 95 - 3 - QB GLU 76 - H GLN 382 lone 2 78 - 3 - QB GLU 76 - H GLN 82 lone 2 78 - 2 - HB2 LEU 65 - H GLN 382 lone 2 78 - 2 - QB ARG 123 - H GLN 382 lone 2 100 - 2 - QB ARG 123 - H GLN 82 lone 2 100 - 2 - HB2 LEU 65 - H GLN 82 lone 2 78 - 2 - HB2 GLU 53 - H GLN 382 lone 1 100 - 1 - HB2 GLU 53 - H GLN 82 lone 1 100 - 1 - HB3 PRO 98 - H GLN 82 lone 1 83 - 1 - HB3 PRO 98 - H GLN 382 lone 1 83 - 1 - QG PRO 75 - H GLN 382 lone 1 87 - 1 - HB VAL 104 - H GLN 382 lone 1 100 - 1 - HB VAL 104 - H GLN 82 lone 1 100 - 1 - QG PRO 75 - H GLN 82 lone 1 87 - 1 - HG LEU 93 - H GLN 382 lone 1 63 - 2 - HG LEU 93 - H GLN 82 lone 1 63 - 2 - HB3 GLN 101 - H GLN 382 lone 1 87 - 1 - HB3 GLN 101 - H GLN 82 lone 1 87 - 1 - HB2 ARG 103 - H GLN 382 lone 1 65 - 1 - HB2 ARG 103 - H GLN 82 lone 1 65 - 1 - Peak 1063 from n15no.peaks (1.29, 6.67, 114.91 ppm; 4.72 A): 2 out of 8 assignments used, quality = 0.99: HG3 GLN 91 + HE21 GLN 91 OK 95 95 - 100 - 3.5=100 HG3 GLN 91 + HE21 GLN 391 OK 76 95 - 81 - 3223/1.7=16, 1.8/1065=15, 3224=14, 3.5/418=13...(17) QG2 THR 56 - HE21 GLN 391 lone 6 98 - 6 - ~2110=1, 1161/1.7=1 HB3 LEU 62 - HE21 GLN 391 lone 5 78 - 7 - ~2264=1, 1155/7.0=1 QG2 THR 56 - HE21 GLN 91 lone 3 98 - 3 - HB3 LEU 62 - HE21 GLN 91 lone 3 78 - 4 - 1155/6.9=1 ?HB3 LEU 73 - HE21 GLN 91 lone 2 89 - 2 - ?HB3 LEU 73 - HE21 GLN 391 lone 2 89 - 2 - Peak 1064 from n15no.peaks (1.62, 6.67, 114.91 ppm; 4.31 A): 4 out of 16 assignments used, quality = 0.84: QB ALA 95 + HE21 GLN 91 OK 49 99 - 49 - 1719/1.7=20, ~446=9, 2.1/416=8, 1720=6...(11) QB ALA 95 + HE21 GLN 391 OK 48 99 - 49 - 1719/1.7=21, ~446=9, 2.1/416=8, 1720=6...(10) QG ARG 48 + HE21 GLN 391 OK 22 100 - 22 - 3.4/1996=8, ~1995=8, 1162/1.7=5 QG ARG 48 + HE21 GLN 91 OK 22 100 - 22 - 3.4/1996=8, ~1995=7, 1162/1.7=5 QG ARG 66 - HE21 GLN 391 lone 4 63 - 6 - ~3222=1 HG LEU 45 - HE21 GLN 391 lone 3 100 - 3 - QG ARG 46 - HE21 GLN 391 lone 3 63 - 5 - 8.7/1996=2 QB ALA 43 - HE21 GLN 91 lone 3 97 - 3 - QG ARG 46 - HE21 GLN 91 lone 3 63 - 4 - 8.7/1996=2 QB ALA 43 - HE21 GLN 391 lone 3 97 - 3 - HG LEU 45 - HE21 GLN 91 lone 2 100 - 2 - QG ARG 66 - HE21 GLN 91 lone 2 63 - 3 - HG2 LYS 80 - HE21 GLN 391 lone 1 100 - 1 - HG2 LYS 80 - HE21 GLN 91 lone 1 100 - 1 - ?HB3 LEU 73 - HE21 GLN 91 lone 0 46 - 1 - ?HB3 LEU 73 - HE21 GLN 391 lone 0 46 - 1 - Peak 1065 from n15no.peaks (1.83, 6.67, 114.91 ppm; 4.43 A): 2 out of 18 assignments used, quality = 1.00: HG2 GLN 91 + HE21 GLN 91 OK 99 99 - 100 - 3.5=100 HG2 GLN 91 + HE21 GLN 391 OK 77 99 - 78 - 3226/1.7=15, 1.8/1063=14, 3227=14, 3.5/418=12...(16) HG3 PRO 112 - HE21 GLN 391 lone 8 98 - 8 - 2.3/414=1, 1163/1.7=1 HG3 PRO 112 - HE21 GLN 91 lone 6 98 - 6 - 382/4.0=1 HG LEU 87 - HE21 GLN 391 lone 6 78 - 7 - 4.3/416=1, ~3215=1 HG LEU 84 - HE21 GLN 391 lone 5 96 - 5 - HB2 LEU 122 - HE21 GLN 391 lone 3 89 - 3 - HG LEU 84 - HE21 GLN 91 lone 3 96 - 3 - HB2 LEU 122 - HE21 GLN 91 lone 3 89 - 3 - HG LEU 87 - HE21 GLN 91 lone 3 78 - 3 - 4.3/416=1 HB ILE 100 - HE21 GLN 391 lone 2 90 - 2 - HG2 ARG 103 - HE21 GLN 391 lone 2 100 - 2 - HG2 ARG 103 - HE21 GLN 91 lone 2 100 - 2 - HB ILE 100 - HE21 GLN 91 lone 2 90 - 2 - HG2 ARG 123 - HE21 GLN 391 lone 1 98 - 1 - HG2 ARG 123 - HE21 GLN 91 lone 1 98 - 1 - HG LEU 86 - HE21 GLN 391 lone 1 71 - 2 - HG LEU 86 - HE21 GLN 91 lone 1 71 - 1 - Peak 1066 from n15no.peaks (3.21, 8.24, 119.02 ppm; 5.29 A): 6 out of 12 assignments used, quality = 0.81: HA LEU 73 + H MET 383 OK 36 71 - 50 - 4.0/1072=16, 3.0/1076=15, 3.0/1075=9, 4.0/1073=9...(7) HA LEU 73 + H MET 83 OK 35 71 - 50 - 4.0/1072=16, 3.0/1076=15, 3.0/1075=9, 4.0/1073=9...(7) QD ARG 74 + H MET 383 OK 24 92 - 26 - 7.5/1072=8, 7.8/1076=6, 7.5/1073=4, ~2655=4...(6) QD ARG 74 + H MET 83 OK 24 92 - 26 - 7.5/1072=8, 7.8/1076=6, 7.5/1073=4, ~2655=4...(6) HD2 ARG 70 + H MET 383 OK 12 87 - 14 - 3.0/1077=3, 2570/6.9=3, 2577/5.8=1, 1641/6.1=1 HD2 ARG 70 + H MET 83 OK 11 87 - 13 - 3.0/1077=3, 2570/6.8=3, 2577/5.9=1, 1641/6.2=1 HD2 ARG 44 - H MET 383 poor 9 65 - 13 - 3.9/1073=3, 1.8/1068=3, ~311=2, 1641/6.1=2 HD2 ARG 44 - H MET 83 poor 8 65 - 13 - 3.9/1073=2, 1.8/1068=2, ~311=2, 1641/6.2=1 HD3 PRO 97 - H MET 383 poor 7 68 - 11 - 3.0/3417=5, 4.8/1077=1 HD3 PRO 97 - H MET 83 poor 7 68 - 11 - 3.0/3417=5, 4.8/1077=1 QD ARG 124 - H MET 383 lone 6 97 - 6 - 1641/6.1=1 QD ARG 124 - H MET 83 lone 6 97 - 6 - 1641/6.2=1 Peak 1067 from n15no.peaks (3.07, 8.24, 119.02 ppm; 4.97 A): 4 out of 12 assignments used, quality = 0.80: HD2 ARG 78 + H MET 383 OK 42 100 - 42 - 3.5/1077=8, 6.4/320=8, 1642/6.1=7, ~2812=5...(13) HD2 ARG 78 + H MET 83 OK 41 100 - 41 - 3.5/1077=8, 6.4/320=8, 1642/6.2=7, ~2812=5...(13) HE2 LYS 80 + H MET 383 OK 26 93 - 28 - 5.9/2903=8, 8.0/350=6, 2894/7.5=5, 1054/4.6=4...(6) HE2 LYS 80 + H MET 83 OK 22 93 - 24 - 5.9/2903=7, 8.0/350=6, 1054/4.6=3, 2.5/1070=2...(6) HD2 ARG 66 - H MET 383 lone 5 78 - 6 - 1054/4.6=1 HD2 ARG 66 - H MET 83 lone 5 78 - 6 - HB2 CYS 49 - H MET 383 lone 4 93 - 5 - HB3 PHE 92 - H MET 383 lone 4 90 - 5 - HB2 CYS 49 - H MET 83 lone 4 93 - 5 - HB3 PHE 92 - H MET 83 lone 4 90 - 5 - HD3 ARG 66 - H MET 383 lone 3 60 - 5 - HD3 ARG 66 - H MET 83 lone 3 60 - 5 - Peak 1068 from n15no.peaks (2.60, 8.24, 119.02 ppm; 3.39 A): 2 out of 10 assignments used, quality = 0.90: HG2 MET 83 + H MET 383 OK 73 100 - 73 - 2984=11, 1.8/2981=8, 3.3/1648=8, 311/3.0=8...(29) HG2 MET 83 + H MET 83 OK 62 100 - 62 - 4.9=33, 1.8/2981=8, 311/2.9=8, 3.3/1648=7...(16) HD3 ARG 44 - H MET 383 lone 10 96 - 10 - 1820/4.0=2, 311/3.0=1, 2959/4.0=1 HD3 ARG 44 - H MET 83 lone 9 96 - 10 - 1820/4.0=2, 311/2.9=1, 2959/4.0=1 HB2 CYS 69 - H MET 383 lone 7 100 - 7 - HB2 PRO 97 - H MET 383 lone 7 93 - 8 - 3417=2 HB2 CYS 69 - H MET 83 lone 7 100 - 7 - HB2 PRO 97 - H MET 83 lone 7 93 - 7 - 3417=2 HB3 PHE 50 - H MET 383 lone 3 87 - 3 - HB3 PHE 50 - H MET 83 lone 3 87 - 3 - Peak 1069 from n15no.peaks (2.19, 8.24, 119.02 ppm; 3.23 A): 0 out of 10 assignments used, low quality = 0.24: HB VAL 77 - H MET 383 OK 13 100 - 13 - 1638/6.1=2, 7.8/320=2, 4.5/348=2, 2759/4.6=1...(6) HB VAL 77 - H MET 83 OK 12 100 - 13 - 1638/6.2=2, 4.5/348=2, 7.8/320=1, 1638/1648=1 HB2 LEU 68 - H MET 383 lone 4 73 - 6 - 3.1/1075=1, 1.8/1077=1 HB2 LEU 68 - H MET 83 lone 4 73 - 5 - 3.1/1075=1, 1.8/1077=1 HG2 PRO 98 - H MET 383 lone 3 100 - 3 - 5.4/3417=1 HG2 PRO 98 - H MET 83 lone 2 100 - 2 - 5.4/3417=1 HG3 GLU 41 - H MET 383 lone 2 99 - 2 - HG3 GLU 41 - H MET 83 lone 2 99 - 2 - HG3 PRO 58 - H MET 383 lone 2 98 - 2 - HG3 PRO 58 - H MET 83 lone 2 98 - 2 - Peak 1070 from n15no.peaks (1.76, 8.24, 119.02 ppm; 3.31 A): 4 out of 30 assignments used, quality = 0.93: QE MET 83 + H MET 383 OK 53 87 - 61 - 1648=11, 3.3/1068=9, 1640/3.0=9, 3.3/2981=6...(25) QB LEU 84 + H MET 383 OK 50 100 - 50 - 3.3/353=9, 3014=6, 4.0/356=5, 3013/4.6=5...(20) QB LEU 84 + H MET 83 OK 47 100 - 47 - 5.9=18, 3.3/353=9, 4.0/356=5, 2.3/1074=4...(13) QE MET 83 + H MET 83 OK 43 87 - 50 - 6.2=15, 1640/2.9=8, 3.3/1068=8, 3.3/2981=6...(15) HG2 ARG 78 - H MET 383 OK 19 95 - 20 - 3.0/1077=4, 5.3/320=4, 3.0/1067=3, ~2812=2...(6) HG2 ARG 78 - H MET 83 OK 18 95 - 20 - 3.0/1077=4, 5.3/320=4, 3.0/1067=3, ~2812=1...(6) QD LYS 80 - H MET 383 OK 18 93 - 20 - 4.4/2903=5, 5.7/350=4, 2.5/1067=2, 6.7/2918=2...(7) HB2 LEU 86 - H MET 383 OK 18 98 - 18 - ~382=3, ~3062=3, 6.8/356=2, 7.5/3014=1...(7) HB2 LEU 86 - H MET 83 OK 17 98 - 18 - ~382=3, ~3062=3, 6.8/356=2, 7.5/3014=2...(7) QD LYS 80 - H MET 83 OK 17 93 - 18 - 5.7/350=4, 4.4/2903=4, 6.7/2918=2, 2.5/1067=2...(6) HG3 PRO 109 - H MET 383 lone 7 99 - 7 - 2.3/351=2, 3683/3.0=1 HG3 PRO 109 - H MET 83 lone 7 99 - 7 - 2.3/351=2, 3683/2.9=1 HB2 LEU 45 - H MET 383 lone 6 100 - 6 - ~2974=2 HB2 LEU 45 - H MET 83 lone 6 100 - 6 - ~2974=2 HB2 LEU 62 - H MET 383 lone 6 100 - 6 - 3.1/1073=2 HB2 LEU 62 - H MET 83 lone 6 100 - 6 - 3.1/1073=1 HG2 ARG 70 - H MET 383 lone 5 97 - 6 - 1.8/1077=2 HG2 ARG 70 - H MET 83 lone 5 97 - 5 - 1.8/1077=2, 2574/6.8=1 HB2 ARG 108 - H MET 383 lone 4 99 - 4 - 2.5/1077=1 HB2 ARG 108 - H MET 83 lone 4 99 - 4 - 2.5/1077=1 HG LEU 89 - H MET 383 lone 2 73 - 2 - HG LEU 89 - H MET 83 lone 2 73 - 2 - QB ARG 48 - H MET 383 lone 1 65 - 2 - QB ARG 48 - H MET 83 lone 1 65 - 2 - HG3 ARG 123 - H MET 383 lone 1 100 - 1 - HG3 ARG 123 - H MET 83 lone 1 100 - 1 - HG3 ARG 103 - H MET 383 lone 0 96 - 0 - HG3 ARG 103 - H MET 83 lone 0 96 - 0 - ?HB3 LEU 73 - H MET 383 lone 0 28 - 0 - ?HB3 LEU 73 - H MET 83 lone 0 28 - 0 - Peak 1072 from n15no.peaks (-0.65, 8.24, 119.02 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H MET 383 OK 83 93 - 89 - 2973/3.0=19, 2964/4.0=15, 3.1/1076=14, 2970/4.0=13...(27) QD2 LEU 73 + H MET 83 OK 82 93 - 88 - 2973/2.9=19, 2964/4.0=15, 3.1/1076=13, 2970/4.0=13...(26) Peak 1073 from n15no.peaks (0.27, 8.24, 119.02 ppm; 5.16 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + H MET 383 OK 85 99 - 85 - 2.1/1072=20, ~2973=15, 1924/3.0=15, 3.1/1076=14...(27) QD1 LEU 73 + H MET 83 OK 84 99 - 85 - 2.1/1072=20, ~2973=15, 1924/2.9=14, 3.1/1076=14...(26) QD2 LEU 62 - H MET 383 OK 36 96 - 38 - 2972/3.0=5, 1081/4.6=4, 2963/4.0=4, 2939/5.8=4...(13) QD2 LEU 62 - H MET 83 OK 35 96 - 36 - 2972/2.9=4, 1081/4.6=4, 2963/4.0=4, 2969/4.0=3...(12) HB3 ARG 44 - H MET 383 OK 24 81 - 29 - 2972/3.0=3, 2969/4.0=3, 2963/4.0=3, 2955/4.9=2...(13) HB3 ARG 44 - H MET 83 OK 23 81 - 28 - 2972/2.9=3, 2969/4.0=3, 2963/4.0=2, 2955/4.9=2...(13) ?HB3 LEU 73 - H MET 383 lone 1 39 - 2 - ?HB3 LEU 73 - H MET 83 lone 1 39 - 2 - Peak 1074 from n15no.peaks (0.73, 8.24, 119.02 ppm; 4.21 A): 4 out of 12 assignments used, quality = 0.95: QD1 LEU 84 + H MET 383 OK 66 99 - 67 - 2.3/3014=10, 4.5/353=10, 3025/4.6=9, 3004/4.0=8...(25) QD1 LEU 84 + H MET 83 OK 66 99 - 67 - 6.8=24, 2.3/3014=11, 3025/4.6=10, 3004/4.0=7...(21) QD1 LEU 87 + H MET 383 OK 33 99 - 34 - 3097/4.6=6, 3123/6.5=4, 2962/4.0=3, 2968/4.0=3...(12) QD1 LEU 87 + H MET 83 OK 33 99 - 33 - 3097/4.6=6, 3123/6.3=4, 2962/4.0=3, 2968/4.0=3...(12) ?HB3 LEU 73 - H MET 383 OK 29 95 - 30 - 2974/3.0=10, 2962/4.0=2, 2968/4.0=2, 1080/4.6=2...(10) ?HB3 LEU 73 - H MET 83 OK 28 95 - 29 - 2974/2.9=9, 1080/4.6=2, 2962/4.0=2, 2968/4.0=2...(10) QD2 LEU 45 - H MET 383 OK 18 100 - 18 - 2974/3.0=4, 2968/4.0=1 QD2 LEU 45 - H MET 83 OK 18 100 - 18 - 2974/2.9=4 QD2 LEU 89 - H MET 383 OK 12 100 - 12 - QD2 LEU 89 - H MET 83 OK 12 100 - 12 - QD1 LEU 65 - H MET 383 OK 10 83 - 13 - 2.1/1075=1 QD1 LEU 65 - H MET 83 OK 10 83 - 12 - 2.1/1075=1 Peak 1075 from n15no.peaks (0.96, 8.24, 119.02 ppm; 4.93 A): 4 out of 12 assignments used, quality = 0.67: ?HB3 LEU 73 + H MET 383 OK 33 100 - 33 - 2960/4.0=5, 1894/1072=5, 2961/4.9=4, 1898/4.9=4...(10) ?HB3 LEU 73 + H MET 83 OK 33 100 - 33 - 1894/1072=5, 2960/4.0=5, 1898/4.9=4, 2961/4.9=4...(10) QD2 LEU 68 + H MET 383 OK 14 97 - 14 - 3.1/1069=4, 3.1/1077=2, 4.8/349=1, 2961/4.9=1 QD2 LEU 68 + H MET 83 OK 14 97 - 14 - 3.1/1069=4, 3.1/1077=2, 4.8/349=1, 2961/4.9=1 QD1 LEU 118 - H MET 83 poor 7 65 - 11 - ~3939=2, 3940/2.9=1, 3942/3.6=1, ~2975=1...(6) QD1 LEU 118 - H MET 383 poor 7 65 - 11 - ~3939=2, 3940/3.0=1, 3942/3.6=1, ~2975=1...(6) HG LEU 65 - H MET 383 lone 7 85 - 8 - 2.1/1074=1, 2960/4.0=1 HG LEU 65 - H MET 83 lone 7 85 - 8 - 2.1/1074=1, 2960/4.0=1 QD1 LEU 93 - H MET 83 lone 3 73 - 4 - QD1 LEU 93 - H MET 383 lone 3 73 - 4 - QG2 VAL 119 - H MET 83 lone 3 71 - 4 - QG2 VAL 119 - H MET 383 lone 3 71 - 4 - Peak 1076 from n15no.peaks (1.27, 8.24, 119.02 ppm; 4.91 A): 2 out of 10 assignments used, quality = 0.82: HB2 LEU 73 + H MET 383 OK 57 93 - 62 - 3.1/1072=16, ~2973=10, 1.8/1075=10, ~2974=10...(13) HB2 LEU 73 + H MET 83 OK 57 93 - 61 - 3.1/1072=16, ~2973=10, 1.8/1075=10, ~2974=9...(13) QB ALA 116 - H MET 83 lone 5 73 - 6 - 4.7/1077=1 QB ALA 116 - H MET 383 lone 5 73 - 6 - 4.7/1077=1 HG3 GLN 91 - H MET 383 lone 5 99 - 5 - HG3 GLN 91 - H MET 83 lone 4 99 - 4 - QG2 THR 56 - H MET 83 lone 2 96 - 2 - QG2 THR 56 - H MET 383 lone 2 96 - 2 - ?HB3 LEU 73 - H MET 83 lone 2 91 - 2 - ?HB3 LEU 73 - H MET 383 lone 2 91 - 2 - Peak 1077 from n15no.peaks (1.54, 8.24, 119.02 ppm; 3.95 A): 3 out of 16 assignments used, quality = 0.60: HB3 ARG 78 + H MET 383 OK 34 97 - 35 - 4.6/320=8, 3.5/1067=5, 2946/4.9=4, 2953/4.9=4...(13) HB3 ARG 78 + H MET 83 OK 33 97 - 34 - 4.6/320=7, 3.5/1067=5, 2946/4.9=4, 2953/4.9=3...(13) HG3 ARG 70 + H MET 383 OK 10 97 - 11 - 2572/6.9=2, 3.0/1066=1, 2946/4.9=1, 2953/4.9=1 HG3 ARG 70 - H MET 83 poor 10 97 - 10 - 2572/6.8=2, 2946/4.9=1, 3.0/1066=1, 2953/4.9=1 QG ARG 108 - H MET 383 lone 9 97 - 9 - 4.4/351=2, 2946/4.9=1, 2953/4.9=1 QG ARG 108 - H MET 83 lone 8 97 - 9 - 4.4/351=2, 2946/4.9=1, 2953/4.9=1 HB3 LEU 68 - H MET 383 poor 8 76 - 11 - 1.8/1069=4, 3.1/1075=2 HB3 LEU 68 - H MET 83 poor 8 76 - 10 - 1.8/1069=4, 3.1/1075=2 QB ALA 117 - H MET 83 lone 7 90 - 8 - 3904/4.6=2 QB ALA 117 - H MET 383 lone 7 90 - 8 - 3904/4.6=2 QB ALA 63 - H MET 383 lone 7 97 - 7 - 5.8/1073=1, 2953/4.9=1 QB ALA 63 - H MET 83 lone 6 97 - 7 - 5.8/1073=1, 2953/4.9=1 HB2 LEU 96 - H MET 383 lone 5 99 - 5 - 6.6/3417=1 HB2 LEU 96 - H MET 83 lone 5 99 - 5 - 6.6/3417=1 ?HB3 LEU 73 - H MET 383 lone 1 57 - 1 - ?HB3 LEU 73 - H MET 83 lone 1 57 - 1 - Peak 1078 from n15no.peaks (2.21, 8.05, 118.79 ppm; 3.41 A): 3 out of 14 assignments used, quality = 0.92: HB2 MET 83 + H LEU 84 OK 72 95 - 77 - 4.1=57, 4.0/353=8, 3.0/2980=6, 4.2/1647=4...(15) HB2 MET 83 + H LEU 384 OK 63 95 - 67 - 4.0/353=8, 2987=7, 1.8/2985=7, 310/3.6=7...(27) HB VAL 77 + H LEU 384 OK 23 90 - 26 - 1069/4.6=3, 2.1/1738=3, 2759=3, 3000/3.2=2...(9) HB VAL 77 - H LEU 84 OK 23 90 - 25 - 1069/4.6=3, 2759=3, 2.1/1738=3, 3000/3.3=2...(9) HG3 GLU 81 - H LEU 384 OK 21 95 - 23 - 4.0/2917=6, 5.1/337=2, 3028/4.7=2, 7.7/353=2...(9) HG3 GLU 81 - H LEU 84 OK 20 95 - 21 - 4.0/2917=4, 3028/4.5=2, 5.1/337=2, 7.7/353=2...(9) HG3 GLU 41 - H LEU 384 lone 5 95 - 5 - HG3 GLU 41 - H LEU 84 lone 5 95 - 5 - HG3 PRO 58 - H LEU 384 lone 4 96 - 4 - HG3 PRO 58 - H LEU 84 lone 4 96 - 4 - HG3 GLU 113 - H LEU 384 lone 4 89 - 5 - HG3 GLU 113 - H LEU 84 lone 4 89 - 4 - HG2 PRO 98 - H LEU 384 lone 3 83 - 3 - HG2 PRO 98 - H LEU 84 lone 3 83 - 3 - Peak 1079 from n15no.peaks (1.76, 8.05, 118.79 ppm; 2.76 A): 4 out of 30 assignments used, quality = 0.96: QB LEU 84 + H LEU 84 OK 76 99 - 77 - 3.3=60, 2.3/3025=9, 2.5/3022=8, 4.0/355=5...(16) QB LEU 84 + H LEU 384 OK 55 99 - 55 - 3013=10, 2.3/3025=8, 2.5/3022=6, 2.5/3019=5...(26) QE MET 83 + H LEU 384 OK 39 97 - 41 - 1647=6, 1640/3.6=5, 1639/3.0=4, 1648/4.6=3...(17) QE MET 83 + H LEU 84 OK 36 97 - 37 - 5.9=10, 1640/3.6=5, 1639/3.0=4, 4.2/1078=3...(11) HB2 LEU 86 - H LEU 384 OK 24 100 - 24 - 3.2/361=3, ~2999=3, 316/3.0=2, ~3016=1...(9) HB2 LEU 86 - H LEU 84 OK 24 100 - 24 - 3.2/361=3, ~2999=2, 316/3.0=2, ~3016=2...(9) HG2 ARG 78 - H LEU 384 lone 10 99 - 10 - HG2 ARG 78 - H LEU 84 lone 10 99 - 10 - QD LYS 80 - H LEU 384 lone 8 81 - 9 - 4.4/2904=2, 6.7/2917=1, 5.7/337=1 HB2 LEU 62 - H LEU 384 lone 8 97 - 8 - 3.1/1081=1 HB2 LEU 62 - H LEU 84 lone 7 97 - 8 - 3.1/1081=1 QD LYS 80 - H LEU 84 lone 7 81 - 9 - 4.4/2904=2, 5.7/337=1 HB2 LEU 45 - H LEU 384 lone 6 99 - 6 - HB2 LEU 45 - H LEU 84 lone 6 99 - 6 - HG2 ARG 70 - H LEU 84 lone 3 87 - 4 - 2574/4.5=1 HG2 ARG 70 - H LEU 384 lone 3 87 - 4 - 2574/4.7=1 HG3 PRO 109 - H LEU 384 lone 3 93 - 3 - HG3 PRO 109 - H LEU 84 lone 3 93 - 3 - HB2 ARG 108 - H LEU 84 lone 2 100 - 2 - HB2 ARG 108 - H LEU 384 lone 2 100 - 2 - QB ARG 48 - H LEU 384 lone 1 83 - 2 - QB ARG 48 - H LEU 84 lone 1 83 - 2 - HG3 ARG 123 - H LEU 384 lone 1 97 - 1 - HG3 ARG 123 - H LEU 84 lone 1 97 - 1 - HG3 ARG 103 - H LEU 384 lone 0 85 - 1 - HG3 ARG 103 - H LEU 84 lone 0 85 - 1 - HB3 GLU 53 - H LEU 84 lone 0 63 - 0 - HB3 GLU 53 - H LEU 384 lone 0 63 - 0 - ?HB3 LEU 73 - H LEU 84 lone 0 27 - 0 - ?HB3 LEU 73 - H LEU 384 lone 0 27 - 0 - Peak 1080 from n15no.peaks (0.74, 8.05, 118.79 ppm; 3.34 A): 3 out of 12 assignments used, quality = 0.95: QD1 LEU 84 + H LEU 84 OK 75 100 - 75 - 4.5=40, 2.3/3013=15, 2.1/3022=13, 816/3.0=10...(17) QD1 LEU 84 + H LEU 384 OK 69 100 - 69 - 3025=18, 2.1/3022=11, 2.3/3013=10, 816/3.0=8...(30) QD1 LEU 87 + H LEU 384 OK 41 100 - 41 - 3123/3.0=7, 3097=5, 322/3.2=4, ~3124=3...(19) QD1 LEU 87 - H LEU 84 OK 40 100 - 40 - 3123/3.0=7, 3097=5, 322/3.3=4, ~3124=3...(20) ?HB3 LEU 73 - H LEU 384 OK 19 95 - 19 - 2974/3.6=4, 1074/4.6=2, 318/3.0=2, 2962/4.5=1...(8) ?HB3 LEU 73 - H LEU 84 OK 18 95 - 19 - 2974/3.6=4, 1074/4.6=2, 2962/4.1=1, 318/3.0=1...(6) QD2 LEU 45 - H LEU 384 OK 12 97 - 13 - 2974/3.6=1, 318/3.0=1 QD2 LEU 45 - H LEU 84 OK 12 97 - 12 - 2974/3.6=1, 318/3.0=1 QD2 LEU 89 - H LEU 384 OK 11 100 - 11 - 318/3.0=2, 322/3.2=1 QD2 LEU 89 - H LEU 84 OK 11 100 - 11 - 318/3.0=1, 322/3.3=1 QD1 LEU 65 - H LEU 384 lone 7 95 - 7 - QD1 LEU 65 - H LEU 84 lone 7 95 - 7 - Peak 1081 from n15no.peaks (0.27, 8.05, 118.79 ppm; 5.00 A): 3 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + H LEU 384 OK 85 99 - 85 - 2.1/1082=18, ~2938=13, 1924/3.6=13, 2997/4.7=12...(37) QD1 LEU 73 + H LEU 84 OK 84 99 - 85 - 2.1/1082=18, ~2938=13, 1924/3.6=12, 2997/4.5=12...(37) QD2 LEU 62 + H LEU 384 OK 45 96 - 48 - 2939/3.2=6, 2940/3.0=6, 2997/4.7=5, 2972/3.6=4...(17) QD2 LEU 62 - H LEU 84 OK 45 96 - 47 - 2939/3.3=6, 2940/3.0=6, 2997/4.5=5, 2972/3.6=4...(17) HB3 ARG 44 - H LEU 384 OK 24 81 - 30 - 2939/3.2=3, 2940/3.0=3, 2972/3.6=3, 2969/4.5=2...(12) HB3 ARG 44 - H LEU 84 OK 24 81 - 30 - 2940/3.0=3, 2939/3.3=3, 2972/3.6=3, 2969/4.1=2...(12) ?HB3 LEU 73 - H LEU 384 lone 1 39 - 2 - ?HB3 LEU 73 - H LEU 84 lone 1 39 - 2 - Peak 1082 from n15no.peaks (-0.65, 8.05, 118.79 ppm; 5.31 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + H LEU 84 OK 93 99 - 94 - 2938/3.3=21, 2973/3.6=20, 3067/4.5=19, 2941/3.0=17...(39) QD2 LEU 73 + H LEU 384 OK 93 99 - 94 - 2938/3.2=21, 2973/3.6=20, 3067/4.7=18, 2941/3.0=17...(40) Peak 1083 from n15no.peaks (2.19, 7.87, 117.57 ppm; 3.22 A): 6 out of 12 assignments used, quality = 0.69: HB2 MET 83 + H GLU 385 OK 25 65 - 39 - 4.1/355=6, 4.0/356=5, 3000/4.0=3, 3004/5.0=3...(17) HB2 MET 83 + H GLU 85 OK 24 65 - 36 - 7.9=7, 4.1/355=7, 4.0/356=4, 3000/4.0=3...(12) HB VAL 77 + H GLU 385 OK 14 100 - 14 - 1638/8.5=2, 3000/4.0=2, 2759/4.6=1, 1069/7.9=1 HG3 GLU 81 + H GLU 385 OK 14 65 - 22 - 1.8/1085=4, 3.0/1086=3, 4.0/2916=2, 7.7/356=2...(10) HB VAL 77 + H GLU 85 OK 14 100 - 14 - 3000/4.0=2, 1638/8.4=2, 2759/4.6=1, 1093/4.5=1 HG3 GLU 81 + H GLU 85 OK 13 65 - 20 - 1.8/1085=4, 3.0/1086=3, 4.0/2916=2, 7.7/356=1...(8) HG3 PRO 58 - H GLU 385 lone 9 100 - 8 - 2.3/1085=2, 2.3/384=1 HG3 PRO 58 - H GLU 85 lone 8 100 - 8 - 2.3/1085=1, 2.3/384=1 HG3 GLU 41 - H GLU 385 lone 4 100 - 4 - HG3 GLU 41 - H GLU 85 lone 4 100 - 4 - HG2 PRO 98 - H GLU 385 lone 4 99 - 4 - HG2 PRO 98 - H GLU 85 lone 4 99 - 4 - Peak 1084 from n15no.peaks (2.34, 7.87, 117.57 ppm; 3.16 A): 4 out of 12 assignments used, quality = 0.67: HB2 LEU 87 + H GLU 385 OK 29 98 - 30 - 4.0/357=6, 3001/4.0=4, 1092/4.6=3, 3131/3.6=3...(11) HB2 LEU 87 + H GLU 85 OK 26 98 - 26 - 4.0/357=6, 3001/4.0=4, 1092/4.5=3, 3131/3.6=3...(9) HB VAL 88 + H GLU 385 OK 21 95 - 22 - 2.1/1089=7, 1092/4.6=2, 7.3/357=2, 2.1/1090=2...(9) HB VAL 88 + H GLU 85 OK 19 95 - 21 - 2.1/1089=6, 7.3/357=2, 1092/4.5=2, 2.1/1090=2...(8) HG3 GLU 60 - H GLU 385 lone 3 87 - 3 - HG3 GLU 60 - H GLU 85 lone 3 87 - 3 - QG GLU 99 - H GLU 385 lone 2 100 - 2 - QG GLU 99 - H GLU 85 lone 2 100 - 2 - HG2 GLU 41 - H GLU 385 lone 2 83 - 2 - 1.8/1083=1 HG2 GLU 41 - H GLU 85 lone 2 83 - 2 - 1.8/1083=1 HB2 PRO 126 - H GLU 385 lone 1 73 - 2 - HB2 PRO 126 - H GLU 85 lone 1 73 - 2 - Peak 1085 from n15no.peaks (2.41, 7.87, 117.57 ppm; 3.17 A): 4 out of 18 assignments used, quality = 0.68: HG2 GLU 85 + H GLU 85 OK 38 78 - 49 - 5.0=26, 326/3.0=8, 1.8/3037=6, ~1389=5...(10) HG2 GLU 85 + H GLU 385 OK 24 78 - 31 - 5.1/358=4, 3.7/384=4, 3040=4, 1.8/3037=3...(15) HG2 GLU 81 + H GLU 385 OK 18 100 - 18 - 1.8/1083=3, 3.0/1086=3, 2911=2, 4.0/2916=2...(7) HG2 GLU 81 + H GLU 85 OK 17 100 - 17 - 1.8/1083=3, 3.0/1086=2, 2911=2, 4.0/2916=1...(7) HB2 PRO 58 - H GLU 385 lone 7 85 - 8 - 2.3/1083=2 HB2 PRO 58 - H GLU 85 lone 7 85 - 8 - 2.3/1083=2 HG2 GLU 114 - H GLU 385 lone 4 78 - 5 - HG2 GLU 114 - H GLU 85 lone 4 78 - 5 - HB2 PRO 98 - H GLU 385 lone 3 95 - 3 - HB2 PRO 98 - H GLU 85 lone 3 95 - 3 - HG2 GLU 76 - H GLU 385 lone 2 71 - 3 - HG2 GLU 76 - H GLU 85 lone 2 71 - 3 - HG2 GLU 60 - H GLU 385 lone 2 99 - 2 - HG2 GLU 60 - H GLU 85 lone 2 99 - 2 - QG GLN 105 - H GLU 385 lone 2 96 - 2 - QG GLN 105 - H GLU 85 lone 2 96 - 2 - QG GLN 107 - H GLU 385 lone 2 68 - 2 - QG GLN 107 - H GLU 85 lone 2 68 - 2 - Peak 1086 from n15no.peaks (2.00, 7.87, 117.57 ppm; 3.37 A): 4 out of 30 assignments used, quality = 0.64: QB GLN 82 + H GLU 385 OK 28 100 - 28 - 3.9/356=6, 2.5/385=5, 6.7/355=2, 2.1/2627=2...(12) QB GLN 82 + H GLU 85 OK 27 100 - 27 - 3.9/356=5, 2.5/385=5, 6.7/355=2, 2.1/2627=2...(11) HB2 GLU 81 + H GLU 385 OK 18 97 - 19 - 3.0/1085=3, 3.0/1083=3, 3.0/2916=3, 4.0/335=2...(8) HB2 GLU 81 + H GLU 85 OK 17 97 - 18 - 3.0/1085=3, 3.0/1083=3, 3.0/2916=2, 4.0/335=2...(8) HB2 PRO 109 - H GLU 85 lone 6 96 - 6 - HB2 PRO 109 - H GLU 385 lone 6 96 - 6 - QB GLU 76 - H GLU 85 lone 4 96 - 5 - QB GLU 76 - H GLU 385 lone 4 96 - 5 - QG PRO 75 - H GLU 385 lone 4 90 - 4 - 3264/7.1=2 QG PRO 75 - H GLU 85 lone 4 90 - 4 - 3264/7.3=2 QB ARG 70 - H GLU 385 lone 3 73 - 5 - 2573/5.0=2 HB3 PRO 98 - H GLU 385 lone 3 93 - 3 - QB ARG 70 - H GLU 85 lone 3 73 - 4 - 2573/5.1=2 HB3 PRO 98 - H GLU 85 lone 3 93 - 3 - HG LEU 93 - H GLU 385 lone 3 99 - 3 - HG LEU 93 - H GLU 85 lone 3 99 - 3 - HB2 ARG 103 - H GLU 85 lone 3 99 - 3 - HB2 ARG 103 - H GLU 385 lone 3 99 - 3 - HB2 GLU 113 - H GLU 385 lone 3 93 - 3 - HB3 GLU 60 - H GLU 385 lone 2 100 - 2 - HB2 GLU 113 - H GLU 85 lone 2 93 - 3 - HB3 GLU 60 - H GLU 85 lone 2 100 - 2 - HB3 PRO 126 - H GLU 385 lone 2 81 - 2 - HB3 PRO 126 - H GLU 85 lone 2 81 - 2 - QB ARG 123 - H GLU 85 lone 1 60 - 1 - QB ARG 123 - H GLU 385 lone 1 60 - 1 - QB GLU 54 - H GLU 385 lone 1 92 - 1 - QB GLU 54 - H GLU 85 lone 1 92 - 1 - HB2 GLU 53 - H GLU 85 lone 1 60 - 1 - HB2 GLU 53 - H GLU 385 lone 1 60 - 1 - Peak 1087 from n15no.peaks (1.77, 7.87, 117.57 ppm; 3.19 A): 5 out of 36 assignments used, quality = 0.96: QB LEU 84 + H GLU 85 OK 67 93 - 72 - 4.0=52, 3.3/355=8, 2.5/3021=8, 2.3/3024=8...(13) QB LEU 84 + H GLU 385 OK 51 93 - 55 - 3.3/355=8, 3012=8, 2.3/3024=7, 2.5/3021=6...(20) HB2 LEU 86 + H GLU 385 OK 40 100 - 40 - 3.2/358=8, 4.1/357=6, 3073/4.6=3, 1.8/1088=3...(17) HB2 LEU 86 + H GLU 85 OK 39 100 - 39 - 6.8=10, 3.2/358=9, 4.1/357=6, 1.8/1088=3...(13) QE MET 83 + H GLU 385 OK 33 100 - 34 - 1639/3.6=4, 1646=4, 1647/4.6=3, 1636/5.0=3...(13) QE MET 83 - H GLU 85 OK 30 100 - 30 - 8.4=5, 1639/3.6=4, 1647/4.6=3, 4.2/1083=3...(9) HG2 ARG 78 - H GLU 385 lone 8 100 - 8 - 5.3/322=1 HG2 ARG 78 - H GLU 85 lone 8 100 - 8 - 5.3/322=1 QD LYS 80 - H GLU 385 lone 5 63 - 9 - 4.4/386=1 QD LYS 80 - H GLU 85 lone 5 63 - 8 - 4.4/386=1 HB2 LEU 45 - H GLU 385 lone 5 93 - 5 - HB2 LEU 45 - H GLU 85 lone 4 93 - 4 - HB2 LEU 62 - H GLU 385 lone 4 89 - 5 - HB2 LEU 62 - H GLU 85 lone 4 89 - 4 - HG3 PRO 109 - H GLU 385 lone 3 81 - 4 - HG3 PRO 109 - H GLU 85 lone 3 81 - 4 - HG2 ARG 70 - H GLU 385 lone 3 71 - 4 - 2574/5.0=1 HG2 ARG 70 - H GLU 85 lone 3 71 - 4 - 2574/5.1=1 HB2 ARG 108 - H GLU 385 lone 2 99 - 2 - HB2 ARG 108 - H GLU 85 lone 2 99 - 2 - HB3 GLU 41 - H GLU 385 lone 2 68 - 2 - HB3 GLU 41 - H GLU 85 lone 2 68 - 2 - HB3 ARG 74 - H GLU 385 lone 2 63 - 3 - HB3 ARG 74 - H GLU 85 lone 2 63 - 3 - QB ARG 48 - H GLU 385 lone 1 95 - 1 - QB ARG 48 - H GLU 85 lone 1 95 - 1 - HG3 ARG 123 - H GLU 385 lone 1 89 - 1 - HG3 ARG 123 - H GLU 85 lone 1 89 - 1 - HG3 ARG 103 - H GLU 85 lone 1 68 - 2 - HG3 ARG 103 - H GLU 385 lone 1 68 - 2 - HB3 GLU 53 - H GLU 385 lone 1 81 - 1 - HB3 GLU 53 - H GLU 85 lone 1 81 - 1 - HB3 ARG 124 - H GLU 385 lone 1 60 - 2 - 4.4/356=1 HB3 ARG 124 - H GLU 85 lone 1 60 - 2 - 4.4/356=1 ?HB3 LEU 73 - H GLU 85 lone 0 26 - 0 - ?HB3 LEU 73 - H GLU 385 lone 0 26 - 0 - Peak 1088 from n15no.peaks (1.33, 7.87, 117.57 ppm; 5.19 A): 4 out of 10 assignments used, quality = 0.98: HB3 LEU 86 + H GLU 85 OK 75 96 - 79 - 6.8=45, 3.2/358=19, 4.1/357=16, 2999/4.0=9...(16) HB3 LEU 86 + H GLU 385 OK 74 96 - 78 - 3.2/358=17, 4.1/357=17, 2999/4.0=10, 1096/4.6=9...(25) HB3 LEU 89 + H GLU 385 OK 49 99 - 49 - 5.7/1089=10, 2.9/385=7, 1886/6.4=5, 1096/4.6=4...(20) HB3 LEU 89 + H GLU 85 OK 46 99 - 47 - 5.7/1089=9, 2.9/385=6, 1886/5.8=6, 1096/4.5=4...(19) HB3 LEU 62 - H GLU 385 OK 13 96 - 14 - 2285/4.0=2, 3.0/386=2, 1096/4.6=1, 769/3.6=1 HB3 LEU 62 - H GLU 85 OK 13 96 - 13 - 2285/4.0=2, 1096/4.5=2, 3.0/386=2, 769/3.6=1 HB3 LEU 65 - H GLU 385 poor 9 76 - 12 - 2999/4.0=1, 179/5.0=1 HB3 LEU 65 - H GLU 85 poor 9 76 - 12 - 2999/4.0=1, 1096/4.5=1 ?HB3 LEU 73 - H GLU 385 lone 3 85 - 3 - ?HB3 LEU 73 - H GLU 85 lone 3 85 - 3 - Peak 1089 from n15no.peaks (1.11, 7.87, 117.57 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.71: QG2 VAL 88 + H GLU 385 OK 49 100 - 49 - 2.1/1084=9, 6.5/357=8, 3151/3.0=7, 2.1/1090=5...(17) QG2 VAL 88 + H GLU 85 OK 44 100 - 45 - 2.1/1084=8, 6.5/357=7, 3151/3.0=6, 2.1/1090=4...(16) QG1 VAL 119 - H GLU 385 poor 9 83 - 11 - 6.5/3906=2, 6.5/3908=1, 6.9/3904=1 QG1 VAL 119 - H GLU 85 poor 9 83 - 11 - 6.5/3906=1, 6.9/3904=1, 6.5/3908=1 ?HB3 LEU 73 - H GLU 385 lone 2 99 - 2 - ?HB3 LEU 73 - H GLU 85 lone 2 99 - 2 - Peak 1090 from n15no.peaks (0.89, 7.87, 117.57 ppm; 4.42 A): 4 out of 24 assignments used, quality = 0.96: QD2 LEU 86 + H GLU 85 OK 63 100 - 63 - 7.3=22, 4.5/358=12, 4.7/357=10, 3.1/1088=6...(18) QD2 LEU 86 + H GLU 385 OK 61 100 - 62 - 4.7/357=11, 4.5/358=10, 3077/4.6=7, 3.1/1088=6...(25) QG1 VAL 88 + H GLU 385 OK 49 90 - 55 - 2.1/1089=15, 2.1/1084=9, 6.5/357=7, ~3151=4...(20) QG1 VAL 88 + H GLU 85 OK 46 90 - 51 - 2.1/1089=13, 2.1/1084=8, 6.5/357=6, ~3151=4...(19) QG2 VAL 77 - H GLU 385 OK 23 100 - 23 - 2.1/1083=5, 1738/4.6=2, 2998/4.0=2, 4.0/355=2...(7) QG2 VAL 77 - H GLU 85 OK 22 100 - 22 - 2.1/1083=5, 1738/4.6=2, 4.0/355=2, 2998/4.0=2...(8) QG1 VAL 77 - H GLU 385 OK 20 96 - 21 - 2.1/1083=5, 4.0/355=2, 2998/4.0=2, 2764/4.6=2...(6) QG1 VAL 77 - H GLU 85 OK 20 96 - 21 - 2.1/1083=5, 4.0/355=2, 2998/4.0=2, 2764/4.6=2...(7) QD2 LEU 118 - H GLU 385 OK 19 73 - 26 - 3.1/3906=3, 3.1/3908=3, 5.6/3904=2, ~3033=2...(12) QD2 LEU 118 - H GLU 85 OK 19 73 - 26 - 3.1/3906=3, 3.1/3908=3, 5.6/3904=2, ~3033=2...(11) QG2 ILE 100 - H GLU 385 lone 10 98 - 10 - 1610/1089=2 QG2 ILE 100 - H GLU 85 lone 9 98 - 9 - 1610/1089=2 QD1 ILE 100 - H GLU 385 lone 8 97 - 8 - 2724/5.0=2 QD1 ILE 100 - H GLU 85 lone 8 97 - 8 - 2724/5.1=2 ?HB3 LEU 73 - H GLU 85 lone 7 100 - 7 - 3032/3.0=1 ?HB3 LEU 73 - H GLU 385 lone 7 100 - 7 - QQG VAL 104 - H GLU 85 lone 6 85 - 7 - QQG VAL 104 - H GLU 385 lone 6 85 - 7 - HB3 LEU 96 - H GLU 385 lone 5 60 - 8 - 3032/3.0=1 HB3 LEU 96 - H GLU 85 lone 5 60 - 8 - 3032/3.0=1 QD2 LEU 122 - H GLU 85 lone 2 76 - 3 - QD2 LEU 122 - H GLU 385 lone 2 76 - 3 - QD1 LEU 122 - H GLU 85 lone 2 78 - 2 - QD1 LEU 122 - H GLU 385 lone 2 78 - 2 - Peak 1091 from n15no.peaks (0.74, 7.87, 117.57 ppm; 3.93 A): 4 out of 12 assignments used, quality = 0.98: QD1 LEU 84 + H GLU 85 OK 77 100 - 77 - 5.1=46, 2.1/3021=14, 2.3/3012=13, 816/3.6=11...(16) QD1 LEU 84 + H GLU 385 OK 69 100 - 69 - 3024=14, 2.1/3021=10, 2.3/3012=9, 816/3.6=9...(24) QD1 LEU 87 + H GLU 385 OK 54 100 - 54 - 3.1/1084=9, 4.6/357=9, 3123/3.6=8, 3097/4.6=5...(17) QD1 LEU 87 + H GLU 85 OK 49 100 - 49 - 4.6/357=8, 3.1/1084=8, 3123/3.6=7, 3097/4.6=5...(14) QD2 LEU 89 - H GLU 385 OK 27 100 - 27 - 6.5/1089=4, 4.0/385=4, 3.1/1088=3, 2.1/1951=2...(10) QD2 LEU 89 - H GLU 85 OK 25 100 - 25 - 6.5/1089=4, 4.0/385=3, 3.1/1088=3, 2.1/1951=2...(10) ?HB3 LEU 73 - H GLU 385 OK 16 95 - 16 - 2974/6.9=2, 1080/4.6=2, 318/3.6=2, 322/4.0=1 ?HB3 LEU 73 - H GLU 85 OK 15 95 - 15 - 1080/4.6=2, 2974/6.9=2, 318/3.6=1, 322/4.0=1 QD2 LEU 45 - H GLU 385 OK 11 97 - 11 - 318/3.6=1, 2.1/1951=1 QD2 LEU 45 - H GLU 85 OK 10 97 - 10 - 318/3.6=1, 2.1/1951=1 QD1 LEU 65 - H GLU 385 lone 8 95 - 9 - QD1 LEU 65 - H GLU 85 lone 8 95 - 8 - Peak 1092 from n15no.peaks (2.33, 7.19, 118.75 ppm; 3.77 A): 4 out of 14 assignments used, quality = 0.96: HB2 LEU 87 + H LEU 386 OK 69 100 - 69 - 4.0/359=12, 4.4/362=9, 3106/4.6=8, 3.1/1097=7...(27) HB2 LEU 87 + H LEU 86 OK 64 100 - 64 - 6.8=17, 4.0/359=11, 4.4/362=8, 3.1/1097=7...(22) HB VAL 88 + H LEU 386 OK 44 99 - 44 - 4.0/362=10, 3.0/3153=5, 2.1/1098=4, 1084/4.6=4...(20) HB VAL 88 + H LEU 86 OK 38 99 - 39 - 4.0/362=9, 3.0/3153=5, 1084/4.5=4, 2.1/1098=4...(14) HG2 GLU 41 - H LEU 86 lone 8 93 - 8 - 1.8/1093=2 HG2 GLU 41 - H LEU 386 lone 8 93 - 8 - 1.8/1093=2 HB2 PRO 126 - H LEU 386 lone 4 87 - 5 - HB2 PRO 126 - H LEU 86 lone 3 87 - 4 - QG GLU 99 - H LEU 386 lone 3 99 - 3 - QG GLU 99 - H LEU 86 lone 3 99 - 3 - HG3 GLU 60 - H LEU 86 lone 2 73 - 2 - HG3 GLU 60 - H LEU 386 lone 2 73 - 2 - QG GLU 125 - H LEU 386 lone 1 68 - 1 - QG GLU 125 - H LEU 86 lone 1 68 - 1 - Peak 1093 from n15no.peaks (2.21, 7.19, 118.75 ppm; 3.71 A): 4 out of 14 assignments used, quality = 0.68: HB2 MET 83 + H LEU 386 OK 36 95 - 38 - 3.0/382=9, 4.1/361=5, 6.0/3009=4, 1083/4.6=3...(17) HB2 MET 83 + H LEU 86 OK 34 95 - 36 - 3.0/382=9, 4.1/361=6, 6.0/3009=4, 6.1/3016=3...(12) HB VAL 77 + H LEU 86 OK 14 90 - 15 - 1083/4.5=2, 2.1/1098=1, 2.1/1098=1, 4.5/361=1...(6) HB VAL 77 + H LEU 386 OK 12 90 - 13 - 1083/4.6=2, 2.1/1098=1, 2.1/1098=1, ~1736=1...(6) HG3 GLU 81 - H LEU 386 lone 8 95 - 9 - 2914/4.6=2, 3028/7.4=1 HG3 GLU 81 - H LEU 86 lone 8 95 - 9 - 1083/4.5=2, 6.4/1094=1 HG3 GLU 41 - H LEU 86 lone 7 95 - 8 - 1.8/1092=1 HG3 GLU 41 - H LEU 386 lone 7 95 - 7 - 1.8/1092=1 HG3 PRO 58 - H LEU 386 lone 4 96 - 4 - 1083/4.6=1 HG3 PRO 58 - H LEU 86 lone 4 96 - 4 - 1083/4.5=1 HG3 GLU 113 - H LEU 386 lone 3 89 - 3 - HG3 GLU 113 - H LEU 86 lone 2 89 - 3 - HG2 PRO 98 - H LEU 386 lone 2 83 - 2 - HG2 PRO 98 - H LEU 86 lone 2 83 - 2 - Peak 1094 from n15no.peaks (1.98, 7.19, 118.75 ppm; 3.91 A): 8 out of 26 assignments used, quality = 0.75: QB GLN 82 + H LEU 86 OK 22 89 - 24 - 5.4/382=5, 6.7/361=3, 2.5/381=3, 6.2/1093=3...(9) QB GLN 82 + H LEU 386 OK 22 89 - 24 - 5.4/382=5, 2.5/381=3, 6.7/361=3, 6.2/1093=3...(9) HB2 PRO 109 + H LEU 86 OK 16 98 - 16 - 3.0/382=4, 3692/3.0=3, 3690/3.2=1, 2.3/377=1 HB2 ARG 103 + H LEU 86 OK 15 93 - 16 - 446/3.0=2, 3.0/378=2, ~3541=1, 3543/4.5=1 QG PRO 75 + H LEU 386 OK 14 100 - 14 - 3264/4.7=7, 8.6/1101=2, 3264/1099=2, 8.6/1100=1 QG PRO 75 + H LEU 86 OK 14 100 - 14 - 3264/4.5=7, 8.6/1101=2, 8.6/1100=1 HB2 PRO 109 + H LEU 386 OK 14 98 - 14 - 3.0/382=3, 3692/3.0=2, ~3691=1, 2.3/377=1 HB2 ARG 103 + H LEU 386 OK 11 93 - 12 - 446/3.0=2, 3.0/378=2, ~3541=1, 3543/4.7=1 QB GLU 76 - H LEU 86 poor 10 98 - 10 - 258/3.0=2, 2.5/378=2, 6.3/1093=1 QB ARG 70 - H LEU 86 lone 9 100 - 9 - 2573/7.6=1 QB GLU 76 - H LEU 386 lone 9 98 - 9 - 258/3.0=2, 2.5/378=1 QB ARG 70 - H LEU 386 lone 8 100 - 8 - 2573/7.4=1 HB VAL 104 - H LEU 86 lone 5 90 - 5 - QB ARG 123 - H LEU 86 lone 4 99 - 4 - HG LEU 93 - H LEU 86 lone 4 92 - 4 - 3264/4.5=2 HB VAL 104 - H LEU 386 lone 4 90 - 4 - HB3 PRO 126 - H LEU 386 lone 4 100 - 4 - HB3 PRO 126 - H LEU 86 lone 3 100 - 3 - HG LEU 93 - H LEU 386 lone 3 92 - 4 - 3264/4.7=2 QB ARG 123 - H LEU 386 lone 3 99 - 3 - HB3 PRO 98 - H LEU 86 lone 2 99 - 2 - HB3 PRO 98 - H LEU 386 lone 2 99 - 2 - HB2 GLU 53 - H LEU 86 lone 2 99 - 2 - HB3 GLU 60 - H LEU 86 lone 1 76 - 2 - HB2 GLU 53 - H LEU 386 lone 1 99 - 1 - HB3 GLU 60 - H LEU 386 lone 1 76 - 2 - Peak 1095 from n15no.peaks (1.78, 7.19, 118.75 ppm; 2.92 A): 4 out of 26 assignments used, quality = 0.96: HB2 LEU 86 + H LEU 86 OK 74 87 - 85 - 3.2=76, 3.1/1099=8, 4.1/359=6, 3.1/3077=4...(17) HB2 LEU 86 + H LEU 386 OK 54 87 - 62 - 3.1/1099=8, 4.1/359=6, 1.8/1096=6, 2.9/378=5...(31) HG LEU 86 + H LEU 386 OK 40 76 - 53 - 2.1/1099=10, 2.1/3077=6, 3075=5, 2.9/1096=5...(22) HG LEU 86 + H LEU 86 OK 37 76 - 48 - 5.0=20, 2.1/1099=10, 2.1/3077=5, 342/3.2=4...(12) QB LEU 84 - H LEU 86 OK 29 65 - 45 - 6.2=11, 4.0/358=5, 2.3/3023=4, 3.3/361=4...(13) QB LEU 84 - H LEU 386 OK 29 65 - 44 - 3009=5, 4.0/358=5, 2.3/3023=4, 3.3/361=4...(17) HG LEU 87 - H LEU 386 OK 24 68 - 36 - 3.0/1092=5, 2.1/1097=4, 5.2/359=4, 5.4/362=4...(12) HG LEU 87 - H LEU 86 OK 23 68 - 33 - 7.7=5, 3.0/1092=4, 2.1/1097=4, 5.2/359=4...(11) QE MET 83 - H LEU 386 OK 20 98 - 20 - 4.2/1093=3, 5.3/382=3, 5.9/361=2, 1646/4.6=2...(8) QE MET 83 - H LEU 86 OK 18 98 - 19 - 4.2/1093=3, 5.3/382=3, 5.9/361=2, 1646/4.5=2...(7) HG2 ARG 78 - H LEU 86 lone 6 93 - 6 - HB3 ARG 74 - H LEU 86 lone 6 92 - 6 - 7.0/1101=2 HB3 ARG 74 - H LEU 386 lone 6 92 - 6 - 7.0/1101=2 HB3 GLU 41 - H LEU 86 lone 5 95 - 5 - HG2 ARG 78 - H LEU 386 lone 5 93 - 5 - HB3 GLU 41 - H LEU 386 lone 5 95 - 5 - HB2 LEU 45 - H LEU 86 lone 4 65 - 6 - HB2 LEU 45 - H LEU 386 lone 3 65 - 5 - HB2 ARG 108 - H LEU 86 lone 3 85 - 4 - 4.8/382=1 HB2 ARG 108 - H LEU 386 lone 3 85 - 3 - QB ARG 48 - H LEU 86 lone 2 100 - 2 - QB ARG 48 - H LEU 386 lone 2 100 - 2 - HB3 GLU 53 - H LEU 86 lone 1 99 - 1 - HB3 GLU 53 - H LEU 386 lone 1 99 - 1 - HB3 ARG 124 - H LEU 86 lone 1 90 - 1 - HB3 ARG 124 - H LEU 386 lone 1 90 - 1 - Peak 1096 from n15no.peaks (1.33, 7.19, 118.75 ppm; 3.64 A): 2 out of 10 assignments used, quality = 0.99: HB3 LEU 86 + H LEU 86 OK 96 96 - 100 - 3.2=100 HB3 LEU 86 + H LEU 386 OK 77 96 - 81 - 3.1/1099=12, 4.1/359=11, 3071=9, 1.8/3073=9...(37) HB3 LEU 89 - H LEU 86 OK 35 99 - 35 - 1886/3.0=5, ~1888=3, 2.9/381=3, 7.3/362=3...(16) HB3 LEU 89 - H LEU 386 OK 33 99 - 33 - 1886/3.0=5, ~1888=3, 7.3/362=3, 2.9/381=3...(15) HB3 LEU 62 - H LEU 86 OK 13 96 - 14 - 3.1/1100=2, 1781/1101=1, 3.0/383=1 HB3 LEU 62 - H LEU 386 OK 10 96 - 11 - 3.1/1100=2, 1781/1101=1, 3.0/383=1 HB3 LEU 65 - H LEU 86 poor 8 76 - 11 - 3.0/1097=1 HB3 LEU 65 - H LEU 386 lone 7 76 - 9 - ?HB3 LEU 73 - H LEU 386 lone 2 85 - 3 - ?HB3 LEU 73 - H LEU 86 lone 2 85 - 2 - Peak 1097 from n15no.peaks (0.99, 7.19, 118.75 ppm; 4.56 A): 2 out of 10 assignments used, quality = 0.96: QD2 LEU 87 + H LEU 386 OK 80 99 - 81 - 3091/4.6=14, 4.6/359=14, 5.0/362=11, 3.1/1092=10...(31) QD2 LEU 87 + H LEU 86 OK 79 99 - 80 - 6.7=32, 4.6/359=14, 5.0/362=11, 3.1/1092=10...(29) ?HB3 LEU 73 - H LEU 86 OK 26 100 - 26 - 1894/1101=5, 1106/4.5=4, 1933/6.7=3, 1933/7.6=2...(11) ?HB3 LEU 73 - H LEU 386 OK 26 100 - 26 - 1894/1101=4, 1106/4.6=4, 1933/7.1=3, 1933/7.4=3...(12) HG LEU 65 - H LEU 86 OK 14 92 - 15 - 2376/3.2=2, 3.0/1096=1, ~2357=1, ~2371=1 HG LEU 65 - H LEU 386 OK 11 92 - 11 - 2376/3.8=2 QG2 VAL 119 - H LEU 386 lone 6 98 - 6 - QG2 VAL 119 - H LEU 86 lone 6 98 - 6 - QD2 LEU 68 - H LEU 386 lone 4 73 - 5 - 2532/4.6=1 QD2 LEU 68 - H LEU 86 lone 4 73 - 5 - 2532/4.5=1 Peak 1098 from n15no.peaks (0.89, 7.19, 118.75 ppm; 3.63 A): 2 out of 24 assignments used, quality = 0.96: QD2 LEU 86 + H LEU 86 OK 82 100 - 82 - 4.5=52, 2.1/1099=16, 827/3.0=10, 4.7/359=8...(22) QD2 LEU 86 + H LEU 386 OK 79 100 - 79 - 2.1/1099=15, 3077=13, 2.1/3075=9, 827/3.0=9...(37) QG1 VAL 88 - H LEU 386 OK 44 90 - 49 - 3.9/362=9, 2.1/1092=6, 3.2/3153=5, 6.5/359=4...(25) QG1 VAL 88 - H LEU 86 OK 40 90 - 44 - 3.9/362=8, 2.1/1092=5, 3.2/3153=4, 6.5/359=4...(18) QG1 VAL 77 - H LEU 86 OK 16 96 - 17 - 2.1/1093=3, 4.0/361=1, ~1736=1, 344/3.2=1 QG2 VAL 77 - H LEU 86 OK 16 100 - 16 - 2.1/1093=3, 1736/3.0=2, 4.0/361=1, 344/3.2=1 QG1 VAL 77 - H LEU 386 OK 14 96 - 15 - 2.1/1093=3, 4.0/361=1, ~1736=1 QG2 VAL 77 - H LEU 386 OK 14 100 - 14 - 2.1/1093=3, 1736/3.0=2, 4.0/361=1 QG2 ILE 100 - H LEU 386 lone 9 98 - 9 - 1610/8.2=2 QG2 ILE 100 - H LEU 86 lone 9 98 - 9 - QD2 LEU 118 - H LEU 386 poor 8 73 - 11 - 887/3.0=1 QD2 LEU 118 - H LEU 86 poor 8 73 - 11 - 887/3.0=1 QD1 ILE 100 - H LEU 86 lone 7 97 - 8 - QQG VAL 104 - H LEU 86 lone 7 85 - 8 - 4.8/1094=1 QQG VAL 104 - H LEU 386 lone 6 85 - 7 - QD1 ILE 100 - H LEU 386 lone 6 97 - 6 - ?HB3 LEU 73 - H LEU 86 lone 5 100 - 5 - ?HB3 LEU 73 - H LEU 386 lone 5 100 - 5 - QD1 LEU 122 - H LEU 86 lone 3 78 - 3 - QD2 LEU 122 - H LEU 86 lone 3 76 - 4 - HB3 LEU 96 - H LEU 386 lone 3 60 - 4 - QD2 LEU 122 - H LEU 386 lone 2 76 - 3 - HB3 LEU 96 - H LEU 86 lone 2 60 - 4 - QD1 LEU 122 - H LEU 386 lone 2 78 - 3 - Peak 1099 from n15no.peaks (0.68, 7.19, 118.75 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 86 + H LEU 86 OK 81 97 - 83 - 4.5=57, 2.1/3077=9, 4.7/359=9, 2.1/3075=8...(28) QD1 LEU 86 + H LEU 386 OK 79 97 - 82 - 3080=12, 3047/3.8=10, 343/3.8=10, 2.1/3075=9...(36) ?HB3 LEU 73 - H LEU 86 lone 5 91 - 5 - 2974/382=1 ?HB3 LEU 73 - H LEU 386 lone 5 91 - 5 - 2974/382=1 Peak 1100 from n15no.peaks (0.29, 7.19, 118.75 ppm; 5.17 A): 3 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + H LEU 86 OK 76 99 - 77 - 2.1/1101=24, ~3065=14, 1927/4.5=11, 3115/6.7=6...(28) QD1 LEU 73 + H LEU 386 OK 71 99 - 72 - 2.1/1101=23, 1927/4.6=11, ~1785=6, 3115/7.1=6...(28) QD2 LEU 62 + H LEU 386 OK 44 100 - 44 - 1103/4.6=4, 3148/8.2=3, 2939/6.7=3, 1124/7.9=3...(21) QD2 LEU 62 - H LEU 86 OK 44 100 - 44 - 1103/4.5=4, 2939/6.2=3, 3115/6.7=3, 3130/6.8=3...(19) HB3 ARG 44 - H LEU 386 OK 33 99 - 34 - 3.0/1842=4, 3.9/1832=3, 4.0/647=3, 1103/4.6=3...(10) HB3 ARG 44 - H LEU 86 OK 32 99 - 32 - 3.0/1842=3, 3.9/1832=3, 4.0/647=3, 4.7/648=3...(11) ?HB3 LEU 73 - H LEU 386 lone 1 40 - 2 - ?HB3 LEU 73 - H LEU 86 lone 1 40 - 2 - Peak 1101 from n15no.peaks (-0.64, 7.19, 118.75 ppm; 4.12 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + H LEU 86 OK 73 100 - 73 - 3068/4.5=14, 3065/3.2=13, 1102/4.5=10, 3066/5.0=7...(28) QD2 LEU 73 + H LEU 386 OK 72 100 - 72 - 3068/4.7=13, 3065/3.8=11, 1102/4.6=10, 1786=7...(28) Peak 1102 from n15no.peaks (-0.64, 7.57, 121.37 ppm; 4.45 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + H LEU 87 OK 83 100 - 83 - 1788=18, 3068/4.7=15, 3134/4.6=14, 3133/4.6=13...(27) QD2 LEU 73 + H LEU 387 OK 83 100 - 83 - 1788=18, 3068/4.9=14, 3134/4.8=13, 3133/4.8=13...(27) Peak 1103 from n15no.peaks (0.28, 7.57, 121.37 ppm; 4.80 A): 4 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + H LEU 387 OK 76 100 - 76 - 2.1/1102=21, 1927=18, 3115/4.8=10, 3110/4.8=10...(28) QD1 LEU 73 + H LEU 87 OK 75 100 - 75 - 2.1/1102=21, 1927=18, 3115/4.6=11, 3110/4.6=11...(27) QD2 LEU 62 + H LEU 387 OK 48 100 - 48 - 1124/4.6=5, 3115/4.8=4, 3110/4.8=4, 3130/4.0=4...(25) QD2 LEU 62 + H LEU 87 OK 45 100 - 46 - 1124/4.5=5, 3115/4.6=5, 3110/4.6=4, 3130/4.0=4...(22) HB3 ARG 44 - H LEU 387 OK 28 93 - 30 - 5.8/1653=3, 1100/4.6=2, 4.6/125=2, 6.1/1956=2...(13) HB3 ARG 44 - H LEU 87 OK 27 93 - 29 - 5.8/1653=3, 1100/4.5=2, 4.6/125=2, 6.1/1956=2...(13) ?HB3 LEU 73 - H LEU 387 lone 1 39 - 2 - ?HB3 LEU 73 - H LEU 87 lone 1 39 - 2 - Peak 1104 from n15no.peaks (0.73, 7.57, 121.37 ppm; 3.48 A): 3 out of 12 assignments used, quality = 0.98: QD1 LEU 87 + H LEU 387 OK 86 99 - 86 - 3096=18, 2.1/3091=16, 2.1/3100=14, 3.1/3106=10...(38) QD1 LEU 87 + H LEU 87 OK 79 99 - 80 - 4.6=44, 2.1/3091=15, 2.1/3100=13, 3.1/1110=7...(23) QD1 LEU 84 + H LEU 387 OK 49 99 - 49 - 2.3/3011=11, 4.0/3017=7, 5.1/357=6, 3023/4.6=4...(21) QD1 LEU 84 - H LEU 87 OK 45 99 - 45 - 2.3/3011=11, 4.0/3017=6, 5.1/357=5, 3023/4.5=5...(18) QD2 LEU 89 - H LEU 387 OK 38 100 - 39 - 6.4/376=4, 4.8/366=3, 6.5/1107=3, 3.1/1108=3...(22) QD2 LEU 89 - H LEU 87 OK 31 100 - 31 - 6.4/376=3, 4.8/366=3, 6.5/1107=3, 3.1/1108=3...(13) QD2 LEU 45 - H LEU 387 OK 17 100 - 17 - 3.1/1869=2, 3.1/1872=2, 4.0/1956=2, 4.5/125=1 QD2 LEU 45 - H LEU 87 OK 16 100 - 16 - 3.1/1869=2, 3.1/1872=2, 4.0/1956=2, 4.5/125=1 QD1 LEU 65 - H LEU 387 OK 11 83 - 13 - 2.1/1106=1 QD1 LEU 65 - H LEU 87 OK 10 83 - 12 - 2.1/1106=1 ?HB3 LEU 73 - H LEU 387 lone 8 95 - 9 - ?HB3 LEU 73 - H LEU 87 lone 8 95 - 8 - Peak 1105 from n15no.peaks (0.88, 7.57, 121.37 ppm; 4.06 A): 4 out of 20 assignments used, quality = 0.99: QD2 LEU 86 + H LEU 87 OK 86 99 - 86 - 4.7=63, 2.1/3076=12, 4.5/359=11, 827/3.6=10...(20) QD2 LEU 86 + H LEU 387 OK 81 99 - 82 - 2.1/3076=12, 3.1/3084=12, 2.1/3082=12, 4.5/359=12...(29) QG1 VAL 88 + H LEU 387 OK 57 76 - 75 - 2.1/1107=15, 3.9/364=14, 3.2/376=13, 2.1/1110=8...(27) QG1 VAL 88 + H LEU 87 OK 54 76 - 71 - 6.5=24, 2.1/1107=14, 3.9/364=13, 3.2/376=12...(17) QG2 ILE 100 - H LEU 387 OK 15 90 - 16 - 1610/6.7=3, 1613/4.0=1, 1610/1107=1 QG2 VAL 77 - H LEU 387 OK 14 100 - 14 - 1736/3.6=2, 7.2/324=2, 2777/4.0=2 QG2 VAL 77 - H LEU 87 OK 13 100 - 13 - 1736/3.6=2, 7.2/324=2, 2777/4.0=2, 344/4.1=1 QG2 ILE 100 - H LEU 87 OK 13 90 - 14 - 1610/6.5=4, 1613/4.0=1 QD1 ILE 100 - H LEU 387 OK 11 100 - 11 - 2724/4.8=3 QD1 ILE 100 - H LEU 87 OK 11 100 - 11 - 2724/4.6=3 QG1 VAL 77 - H LEU 387 poor 10 85 - 12 - 7.2/324=2 QG1 VAL 77 - H LEU 87 poor 10 85 - 12 - 7.2/324=2, 344/4.1=1, 2768/4.5=1 QQG VAL 104 - H LEU 87 lone 5 96 - 6 - QQG VAL 104 - H LEU 387 lone 5 96 - 5 - ?HB3 LEU 73 - H LEU 387 lone 5 100 - 4 - ?HB3 LEU 73 - H LEU 87 lone 4 100 - 4 - QD2 LEU 122 - H LEU 87 lone 3 90 - 3 - QD2 LEU 122 - H LEU 387 lone 3 90 - 3 - QD1 LEU 122 - H LEU 87 lone 2 92 - 2 - QD1 LEU 122 - H LEU 387 lone 2 92 - 2 - Peak 1106 from n15no.peaks (1.00, 7.57, 121.37 ppm; 3.69 A): 2 out of 8 assignments used, quality = 0.99: QD2 LEU 87 + H LEU 387 OK 90 100 - 90 - 3091=25, 2.1/3100=16, 2.1/3096=15, 847/3.0=14...(39) QD2 LEU 87 + H LEU 87 OK 85 100 - 85 - 4.6=52, 2.1/3100=15, 2.1/3096=15, 847/3.0=14...(27) ?HB3 LEU 73 - H LEU 387 OK 23 100 - 23 - 349/3.0=3, 1933/4.8=3, 1894/1102=3, 1097/4.6=2...(9) ?HB3 LEU 73 - H LEU 87 OK 23 100 - 23 - 349/3.0=3, 1933/4.6=3, 1097/4.5=3, 1894/1102=3...(9) HG LEU 65 - H LEU 387 poor 9 78 - 11 - 3.0/1108=1, 354/4.0=1, 349/3.0=1 HG LEU 65 - H LEU 87 poor 9 78 - 11 - 354/4.0=1, 3.0/1108=1, 349/3.0=1 QG2 VAL 119 - H LEU 387 lone 4 90 - 5 - 2.1/1107=1 QG2 VAL 119 - H LEU 87 lone 4 90 - 5 - 2.1/1107=1 Peak 1107 from n15no.peaks (1.09, 7.57, 121.37 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.87: QG2 VAL 88 + H LEU 387 OK 67 87 - 77 - 3.9/364=16, 3.2/376=14, 3161/4.6=11, 2.1/1110=8...(29) QG2 VAL 88 + H LEU 87 OK 61 87 - 71 - 6.5=27, 3.9/364=14, 3.2/376=13, 2.1/1110=7...(20) QG1 VAL 119 - H LEU 387 lone 7 100 - 7 - QG1 VAL 119 - H LEU 87 lone 7 100 - 7 - ?HB3 LEU 73 - H LEU 387 lone 5 99 - 5 - 1121/4.6=1 ?HB3 LEU 73 - H LEU 87 lone 5 99 - 5 - 1121/4.5=1 Peak 1108 from n15no.peaks (1.33, 7.57, 121.37 ppm; 4.05 A): 3 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H LEU 87 OK 98 100 - 98 - 4.1=96, 3.2/359=16, 2.9/3076=11, 1.8/1109=7...(25) HB3 LEU 86 + H LEU 387 OK 87 100 - 88 - 3.2/359=16, 3083=16, 1.8/3084=16, 2.9/3076=11...(33) HB3 LEU 89 + H LEU 387 OK 53 100 - 53 - 5.7/1107=6, 1886/3.6=6, 4.0/366=6, 6.3/376=6...(23) HB3 LEU 89 - H LEU 87 OK 44 100 - 44 - 1886/3.6=6, 5.7/1107=6, 4.0/366=5, 6.3/376=5...(17) HB3 LEU 65 - H LEU 387 OK 15 90 - 17 - 1120/4.6=1, 2364/6.7=1, 179/4.8=1, 3.0/1106=1 HB3 LEU 65 - H LEU 87 OK 15 90 - 16 - 2364/6.5=1, 1120/4.5=1, 179/4.6=1, 3.0/1106=1 HB3 LEU 62 - H LEU 387 OK 14 85 - 17 - 3.1/1103=4, 1.8/1872=2, 3.0/1956=1, 1781/1102=1 HB3 LEU 62 - H LEU 87 OK 14 85 - 16 - 3.1/1103=3, 1.8/1872=2, 3.0/1956=1, 1781/1102=1 ?HB3 LEU 73 - H LEU 387 lone 3 85 - 3 - ?HB3 LEU 73 - H LEU 87 lone 3 85 - 3 - Peak 1109 from n15no.peaks (1.78, 7.57, 121.37 ppm; 3.07 A): 5 out of 26 assignments used, quality = 0.96: HB2 LEU 86 + H LEU 87 OK 57 87 - 66 - 4.1=42, 3.2/359=10, 1.8/1108=6, 2.9/3076=6...(15) HB2 LEU 86 + H LEU 387 OK 53 87 - 62 - 3.2/359=10, 3084=7, 1.8/3083=7, 2.9/3076=6...(25) HG LEU 87 + H LEU 387 OK 47 68 - 69 - 2.1/3091=12, 2.1/3096=10, 3100=9, 3.0/3106=8...(30) HG LEU 87 + H LEU 87 OK 39 68 - 58 - 5.2=20, 2.1/3091=12, 2.1/3096=10, 3.0/1110=6...(13) HG LEU 86 + H LEU 387 OK 38 76 - 50 - 2.9/3084=7, 2.9/3083=6, 2.1/3082=6, 5.0/359=5...(21) HG LEU 86 - H LEU 87 OK 32 76 - 43 - 5.4=18, 5.0/359=5, 2.9/1108=5, 2.1/1105=4...(11) QB LEU 84 - H LEU 387 OK 29 65 - 45 - 2.5/3017=7, 4.0/357=6, 3011=6, 2.3/1104=3...(18) QB LEU 84 - H LEU 87 OK 26 65 - 40 - 2.5/3017=6, 3011=6, 4.0/357=5, 2999/4.1=3...(13) QE MET 83 - H LEU 387 OK 13 98 - 14 - 7.3/3011=2, 1636/4.8=1, 2937/1102=1, 2937/1788=1 QE MET 83 - H LEU 87 OK 13 98 - 14 - 7.3/3011=2, 1636/4.6=2, 2937/1102=1, 2937/1788=1 HB3 ARG 74 - H LEU 387 lone 9 92 - 10 - 7.0/1102=2, 3.2/2668=2, 7.0/1927=2 HB3 ARG 74 - H LEU 87 lone 9 92 - 9 - 7.0/1102=2, 3.2/2668=2, 7.0/1927=2 HB2 LEU 45 - H LEU 87 poor 7 65 - 11 - 1.8/1869=2, 3.0/1956=1, 4.0/125=1, 1872=1 HB2 LEU 45 - H LEU 387 poor 7 65 - 11 - 1.8/1869=2, 3.0/1956=1, 4.0/125=1, 1872=1 HG2 ARG 78 - H LEU 87 lone 6 93 - 6 - 5.3/324=2 HG2 ARG 78 - H LEU 387 lone 6 93 - 6 - 5.3/324=2 HB3 GLU 41 - H LEU 87 lone 4 95 - 4 - HB3 GLU 41 - H LEU 387 lone 4 95 - 4 - QB ARG 48 - H LEU 87 lone 1 100 - 1 - QB ARG 48 - H LEU 387 lone 1 100 - 1 - HB2 ARG 108 - H LEU 87 lone 1 85 - 2 - HB2 ARG 108 - H LEU 387 lone 1 85 - 2 - HB3 ARG 124 - H LEU 387 lone 1 90 - 1 - HB3 ARG 124 - H LEU 87 lone 1 90 - 1 - HB3 GLU 53 - H LEU 87 lone 1 99 - 1 - HB3 GLU 53 - H LEU 387 lone 1 99 - 1 - Peak 1110 from n15no.peaks (2.32, 7.57, 121.37 ppm; 3.37 A): 4 out of 14 assignments used, quality = 0.99: HB2 LEU 87 + H LEU 387 OK 83 100 - 83 - 3106=13, 3.1/3091=12, 1.8/3108=11, 3.0/3100=11...(36) HB2 LEU 87 + H LEU 87 OK 82 100 - 82 - 4.0=59, 3.1/3091=11, 3.0/3100=10, 3.1/3096=10...(21) HB VAL 88 + H LEU 387 OK 55 100 - 55 - 4.0/364=10, 2.1/1107=10, 3.0/376=10, 3160/4.6=6...(20) HB VAL 88 + H LEU 87 OK 48 100 - 48 - 7.3=10, 4.0/364=9, 2.1/1107=9, 3.0/376=9...(13) HB2 PRO 126 - H LEU 387 lone 5 97 - 5 - HG2 GLU 41 - H LEU 387 lone 5 99 - 5 - HG2 GLU 41 - H LEU 87 lone 5 99 - 5 - HB2 PRO 126 - H LEU 87 lone 5 97 - 5 - QG GLU 99 - H LEU 387 lone 3 92 - 3 - QG GLU 99 - H LEU 87 lone 3 92 - 3 - QG GLU 125 - H LEU 387 lone 1 85 - 2 - QG GLU 125 - H LEU 87 lone 1 85 - 1 - QB GLN 107 - H LEU 387 lone 1 73 - 2 - QB GLN 107 - H LEU 87 lone 1 73 - 2 - Peak 1111 from n15no.peaks (1.61, 7.61, 121.42 ppm; 2.92 A): 2 out of 16 assignments used, quality = 0.99: QB ALA 95 + H ALA 95 OK 98 100 - 98 - 2.9=98, 3.6/445=5, 4.4/450=3, 1725/4.7=3...(7) QB ALA 95 + H ALA 395 OK 47 100 - 47 - 1724=9, 2.1/448=7, 400/3.0=6, 3.6/445=5...(19) HG LEU 45 - H ALA 395 lone 4 100 - 4 - HG LEU 45 - H ALA 95 lone 4 100 - 4 - QG ARG 66 - H ALA 395 lone 3 78 - 4 - QB ALA 43 - H ALA 395 lone 3 100 - 3 - QG ARG 66 - H ALA 95 lone 3 78 - 4 - QG ARG 74 - H ALA 395 lone 3 65 - 4 - 4.8/1115=2 QB ALA 43 - H ALA 95 lone 3 100 - 3 - QG ARG 74 - H ALA 95 lone 3 65 - 4 - 4.8/1115=2 QG ARG 48 - H ALA 395 lone 2 100 - 2 - QG ARG 48 - H ALA 95 lone 2 100 - 2 - HG2 LYS 80 - H ALA 395 lone 2 98 - 2 - HG2 LYS 80 - H ALA 95 lone 2 98 - 2 - ?HB3 LEU 73 - H ALA 395 lone 0 46 - 0 - ?HB3 LEU 73 - H ALA 95 lone 0 46 - 0 - Peak 1112 from n15no.peaks (-0.07, 7.61, 121.42 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + H ALA 395 OK 82 99 - 82 - 3311/2.9=18, 2.1/1113=15, 1189/4.6=13, 3312/6.0=10...(25) QD2 LEU 96 + H ALA 95 OK 79 99 - 80 - 6.8=34, 3311/2.9=19, 2.1/1113=15, 1189/4.6=12...(20) Peak 1113 from n15no.peaks (0.56, 7.61, 121.42 ppm; 4.56 A): 4 out of 4 assignments used, quality = 0.92: QD1 LEU 96 + H ALA 95 OK 64 81 - 79 - 6.8=30, 2.1/1112=17, 5.6/1111=13, ~3311=11...(22) QD1 LEU 96 + H ALA 395 OK 63 81 - 79 - 2.1/1112=18, ~3311=11, 4.8/445=8, 1181/4.6=7...(29) ?HB3 LEU 73 + H ALA 395 OK 24 79 - 30 - 1181/4.6=3, 1188/4.6=3, 915/6.0=2, 1711/2.9=2...(14) ?HB3 LEU 73 + H ALA 95 OK 23 79 - 29 - 1188/4.6=3, 1181/4.7=3, 915/5.8=3, 1742/6.8=2...(13) Peak 1114 from n15no.peaks (2.78, 7.61, 121.42 ppm; 5.13 A): 5 out of 10 assignments used, quality = 0.84: QB TYR 52 + H ALA 395 OK 54 100 - 54 - 1713/2.9=17, ~1727=11, ~246=9, 2060/6.9=9...(12) QB TYR 52 + H ALA 95 OK 52 100 - 52 - 1713/2.9=16, ~1727=10, ~246=9, 2060/6.8=9...(11) HD3 ARG 78 + H ALA 95 OK 11 99 - 11 - 1713/2.9=2, 3343/5.8=2, 1749/6.8=1 HD3 ARG 78 + H ALA 395 OK 10 99 - 10 - 1713/2.9=2, 3343/6.0=2, 1749/6.9=1, 3382/7.6=1 HB3 TRP 72 + H ALA 395 OK 10 89 - 12 - 2633/2.9=2, 7.3/1113=2, 3343/6.0=2, ~2635=2 HB3 TRP 72 - H ALA 95 poor 10 89 - 11 - 2633/2.9=2, 7.3/1113=2, 3343/5.8=2, ~2635=1 HB2 ASP 120 - H ALA 395 lone 3 73 - 5 - 1749/6.9=2 HB2 ASP 37 - H ALA 395 lone 3 96 - 3 - HB2 ASP 120 - H ALA 95 lone 3 73 - 4 - 1749/6.8=2 HB2 ASP 37 - H ALA 95 lone 3 96 - 3 - Peak 1115 from n15no.peaks (3.15, 7.61, 121.42 ppm; 5.32 A): 0 out of 6 assignments used, low quality = 0.00: HD3 PRO 75 - H ALA 395 poor 7 60 - 11 - 1.8/449=2, 7.5/1113=2, ~1716=2, 2681/7.5=1 HD3 PRO 75 - H ALA 95 poor 6 60 - 11 - 1.8/449=2, 7.5/1113=2, ~1716=2, 2681/7.8=1 HD3 ARG 108 - H ALA 395 lone 2 100 - 2 - HD3 ARG 108 - H ALA 95 lone 2 100 - 2 - HD3 ARG 70 - H ALA 395 lone 2 92 - 2 - HD3 ARG 70 - H ALA 95 lone 2 92 - 2 - Peak 1116 from n15no.peaks (2.51, 8.96, 123.63 ppm; 4.45 A): 4 out of 6 assignments used, quality = 0.76: HG2 PRO 112 + H VAL 388 OK 38 78 - 48 - 3149/4.0=11, 1.8/3814=4, 3812=4, 2.3/3808=3...(18) HG2 PRO 112 + H VAL 88 OK 37 78 - 47 - 3149/3.9=11, 1.8/3814=4, 3812=4, 2.3/3808=3...(17) HB3 CYS 69 + H VAL 388 OK 23 99 - 23 - 2557/4.0=9, 2562/4.0=4, 1129/4.7=3, 2557/3161=2 HB3 CYS 69 + H VAL 88 OK 22 99 - 23 - 2557/3.9=9, 2562/3.9=4, 1129/4.7=3, 2557/3161=2 HG2 GLN 59 - H VAL 88 lone 6 96 - 6 - 1129/4.7=3 HG2 GLN 59 - H VAL 388 lone 6 96 - 6 - 1129/4.7=2 Peak 1117 from n15no.peaks (2.33, 8.96, 123.63 ppm; 3.12 A): 4 out of 14 assignments used, quality = 0.99: HB VAL 88 + H VAL 88 OK 72 99 - 73 - 4.0=49, 2.1/3161=14, 2.1/2768=11, 4.4/401=6...(13) HB2 LEU 87 + H VAL 88 OK 66 100 - 66 - 4.4=34, 3.1/3093=7, 4.0/364=7, 1.8/1119=7...(15) HB2 LEU 87 + H VAL 388 OK 64 100 - 64 - 3107=9, 4.0/364=8, 1.8/3104=8, 3.1/3093=7...(24) HB VAL 88 + H VAL 388 OK 63 99 - 64 - 2.1/3161=13, 2.1/2768=10, 3160=9, 3.0/373=8...(24) HB2 PRO 126 - H VAL 388 lone 8 87 - 9 - 3160=1, 360/4.0=1 HB2 PRO 126 - H VAL 88 lone 8 87 - 9 - 3160=1, 360/3.9=1 QG GLU 99 - H VAL 388 lone 3 99 - 3 - QG GLU 99 - H VAL 88 lone 3 99 - 3 - HG2 GLU 41 - H VAL 388 lone 3 93 - 3 - HG2 GLU 41 - H VAL 88 lone 3 93 - 3 - QG GLU 125 - H VAL 388 lone 1 68 - 2 - QG GLU 125 - H VAL 88 lone 1 68 - 2 - HG3 GLU 60 - H VAL 388 lone 1 73 - 1 - HG3 GLU 60 - H VAL 88 lone 1 73 - 1 - Peak 1118 from n15no.peaks (1.80, 8.96, 123.63 ppm; 3.78 A): 4 out of 26 assignments used, quality = 0.98: HG LEU 87 + H VAL 88 OK 72 96 - 75 - 5.4=35, 2.1/3093=14, 2.1/3098=13, 3.0/3107=13...(17) HG LEU 87 + H VAL 388 OK 71 96 - 74 - 2.1/3093=13, 2.1/3098=12, 3.0/3107=11, 3.0/3104=10...(21) HG LEU 86 + H VAL 388 OK 51 98 - 52 - 5.0/362=8, 5.4/364=7, 3076/4.6=6, 2.9/1120=4...(22) HG LEU 86 + H VAL 88 OK 47 98 - 48 - 8.6=9, 5.0/362=7, 5.4/369=7, 2.9/1120=4...(18) HG LEU 84 - H VAL 388 OK 28 78 - 35 - 2.5/3015=9, 3.7/3020=8, 7.0/3045=4, 2.1/1123=3...(11) HG LEU 84 - H VAL 88 OK 27 78 - 35 - 2.5/3015=8, 3.7/3020=8, 7.0/3045=4, 2.1/1123=3...(11) HG3 PRO 112 - H VAL 388 OK 26 71 - 37 - 1.8/1116=8, 3778/4.0=6, 2.3/3808=2, 3814=2...(13) HG3 PRO 112 - H VAL 88 OK 26 71 - 37 - 1.8/1116=8, 3778/3.9=6, 2.3/3808=2, 3814=2...(13) HB ILE 100 - H VAL 388 OK 11 87 - 13 - 2.1/1122=2, 3457/4.0=2, 3494/4.7=1, 4.4/401=1 HB ILE 100 - H VAL 88 OK 11 87 - 13 - 2.1/1122=2, 3457/4.0=2, 3494/4.7=1, 4.4/401=1 QE MET 83 - H VAL 388 poor 10 76 - 13 - 7.3/3015=3, 7.6/3020=3, 1636/5.0=2, 8.4/368=1 QE MET 83 - H VAL 88 poor 10 76 - 13 - 7.3/3015=3, 7.6/3020=3, 1636/5.0=2 HB3 ARG 74 - H VAL 388 lone 7 100 - 8 - 7.0/1124=2 HB3 ARG 74 - H VAL 88 lone 7 100 - 7 - 7.0/1124=2 HB3 GLU 41 - H VAL 388 lone 5 100 - 4 - HB3 GLU 41 - H VAL 88 lone 4 100 - 4 - HG2 ARG 78 - H VAL 388 lone 3 63 - 5 - HG2 ARG 78 - H VAL 88 lone 3 63 - 5 - HG2 ARG 123 - H VAL 88 lone 2 71 - 3 - HG2 ARG 123 - H VAL 388 lone 2 71 - 3 - QB ARG 48 - H VAL 388 lone 2 93 - 2 - QB ARG 48 - H VAL 88 lone 2 93 - 2 - HB3 ARG 124 - H VAL 388 lone 1 100 - 1 - HB3 ARG 124 - H VAL 88 lone 1 100 - 1 - HB3 GLU 53 - H VAL 88 lone 1 99 - 1 - HB3 GLU 53 - H VAL 388 lone 1 99 - 1 - Peak 1119 from n15no.peaks (1.72, 8.96, 123.63 ppm; 3.82 A): 4 out of 14 assignments used, quality = 0.93: HB3 LEU 87 + H VAL 88 OK 61 71 - 86 - 4.4=63, 1.8/3107=16, 3.1/3093=12, 4.0/364=11...(18) HB3 LEU 87 + H VAL 388 OK 52 71 - 74 - 1.8/3107=14, 4.0/364=12, 3.1/3093=11, 3.1/3098=10...(22) HG LEU 89 + H VAL 388 OK 40 89 - 46 - 5.2/401=7, 5.5/405=6, 3129/4.6=6, 2.1/1123=4...(19) HG LEU 89 + H VAL 88 OK 38 89 - 43 - 8.8=8, 5.2/401=7, 5.5/405=6, 3129/4.4=4...(13) HB2 ARG 78 - H VAL 88 lone 4 96 - 5 - HB2 ARG 78 - H VAL 388 lone 4 96 - 4 - HB3 ARG 108 - H VAL 88 lone 4 100 - 4 - 3129/4.4=1 HB3 ARG 108 - H VAL 388 lone 4 100 - 4 - 3129/4.6=1 QD LYS 80 - H VAL 388 lone 3 65 - 5 - 3129/4.6=1 QD LYS 80 - H VAL 88 lone 3 65 - 5 - 3129/4.4=1 HG3 ARG 103 - H VAL 388 lone 1 60 - 2 - HG3 ARG 103 - H VAL 88 lone 1 60 - 2 - ?HB3 LEU 73 - H VAL 388 lone 0 33 - 0 - ?HB3 LEU 73 - H VAL 88 lone 0 33 - 0 - Peak 1120 from n15no.peaks (1.34, 8.96, 123.63 ppm; 4.55 A): 4 out of 10 assignments used, quality = 1.00: HB3 LEU 86 + H VAL 388 OK 83 100 - 83 - 3.2/362=17, 4.1/364=16, 3083/4.6=10, 5.6/3045=10...(35) HB3 LEU 86 + H VAL 88 OK 82 100 - 82 - 6.8=30, 3.2/362=15, 4.1/364=15, 5.6/3045=10...(25) HB3 LEU 89 + H VAL 388 OK 73 99 - 74 - 4.0/401=14, 4.6/405=11, 5.7/3161=9, 5.7/2768=8...(27) HB3 LEU 89 + H VAL 88 OK 73 99 - 73 - 7.3=24, 4.0/401=15, 4.6/405=11, 5.7/3161=10...(21) HB3 LEU 65 - H VAL 388 OK 32 97 - 33 - ~3140=6, 5.8/2448=5, 2364/4.0=4, 1131/4.7=2...(12) HB3 LEU 65 - H VAL 88 OK 31 97 - 32 - ~3140=6, 5.8/2448=5, 2364/3.9=4, 175/5.9=2...(10) HB3 LEU 62 - H VAL 388 OK 18 71 - 25 - 3.1/1124=5, 3.1/2307=4, ~3141=3, 2297/4.7=2...(7) HB3 LEU 62 - H VAL 88 OK 18 71 - 25 - 3.1/1124=5, 3.1/2307=4, ~3141=3, 2297/4.7=2...(7) ?HB3 LEU 73 - H VAL 388 lone 3 84 - 4 - ?HB3 LEU 73 - H VAL 88 lone 3 84 - 4 - Peak 1121 from n15no.peaks (1.11, 8.96, 123.63 ppm; 3.28 A): 2 out of 6 assignments used, quality = 0.95: QG2 VAL 88 + H VAL 88 OK 82 100 - 82 - 3.9=57, 676/3.0=14, 2.1/2768=13, 2.1/3160=11...(19) QG2 VAL 88 + H VAL 388 OK 75 100 - 75 - 3161=21, 2.1/2768=11, 676/3.0=10, 2.1/3160=9...(26) ?HB3 LEU 73 - H VAL 388 lone 7 99 - 7 - 357/3.0=1, 3136/4.0=1 ?HB3 LEU 73 - H VAL 88 lone 7 99 - 7 - 357/3.0=1, 3136/3.9=1 QG1 VAL 119 - H VAL 388 lone 6 95 - 6 - QG1 VAL 119 - H VAL 88 lone 6 95 - 6 - Peak 1122 from n15no.peaks (0.91, 8.96, 123.63 ppm; 3.71 A): 4 out of 20 assignments used, quality = 1.00: QG1 VAL 88 + H VAL 88 OK 94 100 - 94 - 3.9=83, 2.1/3161=19, 2.1/3160=14, 4.3/401=9...(19) QG1 VAL 88 + H VAL 388 OK 81 100 - 82 - 2768=20, 2.1/3161=17, 2.1/3160=12, 3.2/373=11...(27) QD2 LEU 86 + H VAL 388 OK 48 81 - 59 - 4.7/364=9, 4.5/362=8, 6.3/3045=5, 3.1/1120=4...(26) QD2 LEU 86 + H VAL 88 OK 46 81 - 57 - 7.6=12, 4.7/369=8, 4.5/362=8, 6.3/3045=5...(19) QG2 ILE 100 - H VAL 388 OK 22 97 - 23 - 1610/4.0=8, 1613/4.0=2, 1610/3161=2, 635/3.0=2...(7) QG2 ILE 100 - H VAL 88 OK 22 97 - 23 - 1610/3.9=8, 1613/4.0=2, 1610/3161=2, 635/3.0=2...(7) QG1 VAL 77 - H VAL 388 OK 11 99 - 11 - 2768=3, 677/3.0=1, 3136/4.0=1 QG1 VAL 77 - H VAL 88 OK 11 99 - 11 - 2768=3, 677/3.0=1, 3136/3.9=1 QD2 LEU 118 - H VAL 388 lone 9 100 - 9 - QD2 LEU 118 - H VAL 88 lone 8 100 - 8 - QG2 VAL 77 - H VAL 88 poor 7 71 - 10 - 2.1/2768=2, 2777/4.0=1 QG2 VAL 77 - H VAL 388 lone 7 71 - 10 - 2.1/2768=2, 2777/4.0=1 HB3 LEU 96 - H VAL 388 lone 6 98 - 6 - HB3 LEU 96 - H VAL 88 lone 6 98 - 6 - QD1 LEU 118 - H VAL 388 lone 6 81 - 7 - QD1 LEU 118 - H VAL 88 lone 5 81 - 7 - ?HB3 LEU 73 - H VAL 388 lone 5 100 - 5 - ?HB3 LEU 73 - H VAL 88 lone 5 100 - 5 - QD1 LEU 93 - H VAL 388 lone 3 73 - 3 - QD1 LEU 93 - H VAL 88 lone 2 73 - 3 - Peak 1123 from n15no.peaks (0.74, 8.96, 123.63 ppm; 3.92 A): 6 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + H VAL 88 OK 84 100 - 85 - 5.0=49, 2.1/3093=15, 3.1/3107=13, 2.1/3102=11...(23) QD1 LEU 87 + H VAL 388 OK 83 100 - 83 - 3098=15, 2.1/3093=14, 3.1/3107=12, 3.1/3104=11...(28) QD2 LEU 89 + H VAL 88 OK 58 100 - 58 - 7.4=15, 4.8/401=9, 4.8/405=7, 2.1/1119=6...(17) QD2 LEU 89 + H VAL 388 OK 58 100 - 58 - 4.8/401=8, 4.8/405=8, 2.1/1119=7, 6.5/3161=5...(26) QD1 LEU 84 + H VAL 388 OK 48 100 - 48 - 2.3/3015=10, 4.0/3020=8, 6.2/3045=6, 7.6/362=4...(16) QD1 LEU 84 + H VAL 88 OK 46 100 - 46 - 2.3/3015=9, 4.0/3020=8, 6.2/3045=6, 7.6/362=3...(16) QD1 LEU 65 - H VAL 388 OK 23 95 - 25 - ~3140=5, 5.8/2448=3, 3.1/1120=2, 2362/5.0=1...(6) QD1 LEU 65 - H VAL 88 OK 23 95 - 24 - ~3140=5, 5.8/2448=3, 3.1/1120=2, 792/5.9=1...(6) ?HB3 LEU 73 - H VAL 388 OK 12 95 - 13 - ?HB3 LEU 73 - H VAL 88 OK 12 95 - 12 - QD2 LEU 45 - H VAL 388 OK 11 97 - 11 - QD2 LEU 45 - H VAL 88 OK 10 97 - 10 - Peak 1124 from n15no.peaks (0.28, 8.96, 123.63 ppm; 5.13 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + H VAL 88 OK 68 100 - 68 - 3115/5.0=11, 3110/5.0=11, 1927/4.5=11, 3125/5.4=7...(25) QD1 LEU 73 + H VAL 388 OK 68 100 - 68 - 3115/5.0=11, 3110/5.0=11, 1927/4.6=11, 3148/4.0=7...(24) QD2 LEU 62 + H VAL 388 OK 64 100 - 64 - 3148/4.0=9, 2316=7, 3141/3.0=7, 2.1/2307=5...(26) QD2 LEU 62 + H VAL 88 OK 64 100 - 64 - 3148/3.9=8, 2316=7, 3141/3.0=7, 2.1/2307=5...(26) HB3 ARG 44 - H VAL 388 OK 25 93 - 27 - 3148/4.0=3, 3141/3.0=3, 1103/4.6=3, ~3140=2...(10) HB3 ARG 44 - H VAL 88 OK 25 93 - 27 - 3148/3.9=3, 3141/3.0=3, 1103/4.5=3, ~3140=2...(10) ?HB3 LEU 73 - H VAL 388 lone 1 39 - 2 - ?HB3 LEU 73 - H VAL 88 lone 1 39 - 2 - Peak 1129 from n15no.peaks (2.51, 8.51, 120.96 ppm; 4.02 A): 8 out of 16 assignments used, quality = 0.79: HB3 CYS 69 + H LEU 389 OK 24 100 - 24 - 2557/4.3=7, 1116/4.7=3, 2562/4.3=3, 3.0/473=3...(7) HB3 CYS 69 + H LEU 89 OK 23 100 - 23 - 2557/4.3=7, 1116/4.7=3, 2562/4.3=3, 3.0/473=2...(7) HG2 GLN 59 + H LEU 89 OK 18 100 - 18 - 2223=3, 1.8/2219=2, 2.5/2211=1, 3.5/167=1...(6) HG2 PRO 112 + H LEU 389 OK 18 60 - 30 - 3149/4.3=6, 1116/4.7=5, 1.8/3813=5, 3811=3...(9) HG2 PRO 112 + H LEU 89 OK 17 60 - 29 - 3149/4.3=6, 1116/4.7=5, 1.8/3813=5, 3811=3...(8) HG2 GLN 59 + H LEU 389 OK 17 100 - 17 - 2223=3, 1.8/2219=2, 2.5/2211=1, 3.5/167=1...(6) HG2 GLN 59 + H GLN 101 OK 13 86 - 15 - 1195/6.9=3, 2223=2, 1.8/2219=1, 3.5/165=1 HG2 GLN 59 + H GLN 401 OK 12 86 - 14 - 1195/6.8=3, 2223=2, 3.5/165=1, 3.5/167=1...(6) HG2 PRO 112 - H GLN 401 lone 4 46 - 9 - 1.8/3813=2, 3811=1, 3789/4.1=1 HG2 PRO 112 - H GLN 101 lone 4 46 - 9 - 1.8/3813=2, 3811=1 HG3 GLN 64 - H LEU 389 lone 4 71 - 5 - HG3 GLN 64 - H LEU 89 lone 3 71 - 5 - HB3 CYS 69 - H GLN 401 lone 3 87 - 3 - HB3 CYS 69 - H GLN 101 lone 3 87 - 3 - HG3 GLN 64 - H GLN 401 lone 1 56 - 3 - HG3 GLN 64 - H GLN 101 lone 1 56 - 3 - Peak 1130 from n15no.peaks (2.32, 8.51, 120.96 ppm; 3.24 A): 6 out of 28 assignments used, quality = 0.94: HB VAL 88 + H LEU 89 OK 55 100 - 55 - 4.4=39, 4.0/401=8, 2.1/1138=6, 2.1/3166=4...(9) HB VAL 88 + H LEU 389 OK 40 100 - 40 - 4.0/401=7, 3160/4.7=5, 360/4.3=5, 2.1/1138=4...(13) HB2 LEU 87 + H LEU 389 OK 39 100 - 39 - 4.4/401=6, 3107/4.7=5, 4.0/366=4, 3129/5.2=3...(16) HB2 LEU 87 + H LEU 89 OK 34 100 - 34 - 7.2=9, 4.4/401=6, 4.0/366=3, 356/3.6=3...(11) QG GLU 99 + H GLN 101 OK 26 75 - 34 - 7.0=10, 4.1/453=3, 4.3/231=3, 3.4/2032=3...(12) QG GLU 99 + H GLN 401 OK 25 75 - 34 - 4.1/453=3, 4.3/231=3, 3.4/2032=3, 1613/4.1=2...(19) HB VAL 88 - H GLN 401 OK 11 88 - 13 - 2.1/1138=2, 1613/4.1=2, 3477/4.7=1, 3457/4.3=1...(6) HB VAL 88 - H GLN 101 OK 10 88 - 12 - 2.1/1138=2, 1613/4.3=2, 3457/4.4=1, 3477/5.2=1 QG GLU 99 - H LEU 389 lone 8 92 - 8 - QG GLU 99 - H LEU 89 lone 7 92 - 8 - HB2 LEU 87 - H GLN 401 lone 7 87 - 8 - HB2 LEU 87 - H GLN 101 lone 7 87 - 8 - HB2 PRO 126 - H LEU 389 lone 6 97 - 6 - 360/4.3=1 HB2 PRO 126 - H LEU 89 lone 5 97 - 5 - 360/4.3=1 QG GLU 125 - H GLN 401 lone 4 68 - 6 - QG GLU 125 - H GLN 101 lone 4 68 - 6 - HG2 GLU 41 - H GLN 401 lone 4 85 - 4 - HB2 PRO 126 - H GLN 401 lone 4 81 - 4 - HG2 GLU 41 - H GLN 101 lone 3 85 - 4 - HB2 PRO 126 - H GLN 101 lone 3 81 - 4 - HG2 GLU 41 - H LEU 389 lone 2 99 - 2 - HG2 GLU 41 - H LEU 89 lone 2 99 - 2 - QB GLN 107 - H GLN 401 lone 2 58 - 3 - QB GLN 107 - H GLN 101 lone 2 58 - 3 - QG GLU 125 - H LEU 389 lone 1 85 - 2 - QG GLU 125 - H LEU 89 lone 1 85 - 2 - QB GLN 107 - H LEU 389 lone 1 73 - 1 - QB GLN 107 - H LEU 89 lone 1 73 - 1 - Peak 1131 from n15no.peaks (1.34, 8.51, 120.96 ppm; 3.53 A): 3 out of 20 assignments used, quality = 0.94: HB3 LEU 89 + H LEU 89 OK 79 99 - 79 - 4.0=68, 3.1/3196=6, 3.1/3198=5, 4.6/404=5...(13) HB3 LEU 89 + H LEU 389 OK 59 99 - 59 - 3188=6, 1.8/3189=6, 866/3.0=5, 2.9/3191=5...(26) HB3 LEU 86 + H LEU 389 OK 35 100 - 35 - 4.1/366=4, 2.9/3088=3, 6.8/401=3, 1120/4.7=3...(19) HB3 LEU 86 - H LEU 89 OK 27 100 - 27 - 4.1/366=4, 2.9/3088=3, 6.8/401=3, 866/3.0=2...(13) HB3 LEU 65 - H LEU 389 OK 24 97 - 25 - 3.1/1132=3, 175/3.0=3, 2364/4.3=2, 3172/4.0=2...(12) HB3 LEU 65 - H LEU 89 OK 23 97 - 24 - 3.1/1132=3, 175/3.0=3, 2364/4.3=2, 3172/4.0=2...(10) HB3 LEU 62 - H LEU 389 OK 13 71 - 19 - 3.1/1133=3, 2297=2, 3.1/2305=2, ~3177=1...(7) HB3 LEU 62 - H LEU 89 OK 13 71 - 18 - 3.1/1133=3, 3.1/2305=2, 2297=2, ~3177=1...(7) HB3 LEU 89 - H GLN 401 lone 7 86 - 8 - 3188=1 HB3 LEU 89 - H GLN 101 lone 7 86 - 8 - 3188=1 HB3 LEU 86 - H GLN 401 lone 5 87 - 6 - HB3 LEU 86 - H GLN 101 lone 5 87 - 6 - HB3 LEU 65 - H GLN 401 lone 3 82 - 4 - HB3 LEU 65 - H GLN 101 lone 3 82 - 4 - ?HB3 LEU 73 - H LEU 389 lone 2 84 - 3 - ?HB3 LEU 73 - H LEU 89 lone 2 84 - 2 - HB3 LEU 62 - H GLN 401 lone 2 56 - 3 - HB3 LEU 62 - H GLN 101 lone 2 56 - 3 - ?HB3 LEU 73 - H GLN 401 lone 0 67 - 0 - ?HB3 LEU 73 - H GLN 101 lone 0 67 - 0 - Peak 1132 from n15no.peaks (0.77, 8.51, 120.96 ppm; 3.70 A): 6 out of 20 assignments used, quality = 0.75: QD1 LEU 87 + H LEU 389 OK 26 63 - 41 - 5.0/401=7, 3098/4.7=4, 4.6/366=4, 3.1/1130=4...(16) QD1 LEU 87 + H LEU 89 OK 25 63 - 39 - 7.5=12, 5.0/401=7, 4.6/366=4, 3.1/1130=3...(13) QD1 LEU 65 + H LEU 89 OK 23 93 - 25 - 792/3.0=3, 1147/4.6=3, 3.1/1131=2, 2357/4.0=2...(8) QD1 LEU 65 + H LEU 389 OK 23 93 - 25 - 1147/4.6=3, 792/3.0=3, 3.1/1131=2, 2357/4.0=2...(8) ?HB3 LEU 73 + H LEU 89 OK 12 97 - 13 - 1147/4.6=3 ?HB3 LEU 73 + H LEU 389 OK 12 97 - 12 - 1147/4.6=3 QD1 LEU 84 - H LEU 389 poor 8 63 - 13 - 3049/8.9=2 HG LEU 73 - H LEU 389 lone 7 73 - 10 - 2.1/1133=3, ~3177=2 HG LEU 73 - H LEU 89 lone 7 73 - 9 - 2.1/1133=3, ~3177=1 QD1 LEU 84 - H LEU 89 poor 6 63 - 10 - HG LEU 73 - H GLN 401 lone 5 58 - 9 - 3.0/1140=2, 2724/5.4=2, ~3500=2 HG LEU 73 - H GLN 101 lone 5 58 - 9 - 3.0/1140=2, 2724/5.3=2, ~3500=2 QD1 LEU 65 - H GLN 401 lone 5 77 - 6 - 2724/5.4=1 QD1 LEU 65 - H GLN 101 lone 5 77 - 6 - 2724/5.3=1 QD1 LEU 87 - H GLN 401 lone 4 49 - 9 - 2724/5.4=2, 5.0/401=1 QD1 LEU 87 - H GLN 101 lone 4 49 - 9 - 2724/5.3=2 ?HB3 LEU 73 - H GLN 101 lone 3 81 - 4 - 2724/5.3=2 ?HB3 LEU 73 - H GLN 401 lone 3 81 - 4 - 2724/5.4=2 QD1 LEU 84 - H GLN 101 lone 2 49 - 5 - 2724/5.3=1 QD1 LEU 84 - H GLN 401 lone 2 49 - 5 - 2724/5.4=1 Peak 1133 from n15no.peaks (0.28, 8.51, 120.96 ppm; 5.10 A): 4 out of 16 assignments used, quality = 0.96: QD2 LEU 62 + H LEU 389 OK 62 100 - 62 - 3148/4.3=8, 2314=6, 3141/3.6=6, 3177/3.0=6...(22) QD2 LEU 62 + H LEU 89 OK 60 100 - 60 - 3148/4.3=8, 2314=6, 3141/3.6=6, 3177/3.0=6...(20) QD1 LEU 73 + H LEU 389 OK 51 100 - 51 - 3148/4.3=7, 1927/7.2=6, 1124/4.7=5, 3141/3.6=5...(14) QD1 LEU 73 + H LEU 89 OK 48 100 - 48 - 3148/4.3=7, 1124/4.7=5, 3141/3.6=5, 1927/7.9=5...(13) HB3 ARG 44 - H LEU 389 OK 19 93 - 20 - 3148/4.3=3, 3141/3.6=2, 1124/4.7=2, 3177/3.0=2 HB3 ARG 44 - H LEU 89 OK 18 93 - 19 - 3148/4.3=2, 3141/3.6=2, 1124/4.7=2, 3177/3.0=2 QD1 LEU 73 - H GLN 401 OK 15 88 - 17 - 3.1/1140=4, ~3500=3, 2.1/1132=1, 1926/4.6=1 QD1 LEU 73 - H GLN 101 OK 14 88 - 16 - 3.1/1140=4, ~3500=3, 2.1/1132=1, 1926/4.7=1 QD2 LEU 62 - H GLN 401 OK 14 86 - 16 - 2262/4.1=2, 2.1/2305=1, 2314=1, 2310/4.6=1 QD2 LEU 62 - H GLN 101 OK 14 86 - 16 - 2262/4.3=2, 2.1/2305=1, 2314=1, 2310/4.7=1 HB3 ARG 44 - H GLN 401 lone 3 77 - 3 - HB3 ARG 44 - H GLN 101 lone 3 77 - 3 - ?HB3 LEU 73 - H LEU 389 lone 1 39 - 2 - ?HB3 LEU 73 - H LEU 89 lone 1 39 - 2 - ?HB3 LEU 73 - H GLN 401 lone 0 30 - 1 - ?HB3 LEU 73 - H GLN 101 lone 0 30 - 1 - Peak 1134 from n15no.peaks (2.06, 8.50, 120.82 ppm; 2.98 A): 4 out of 48 assignments used, quality = 0.97: HB2 GLN 101 + H GLN 101 OK 63 99 - 63 - 4.1=40, 1.8/3531=6, 437/4.9=4, 2.9/4105=4...(17) HG3 GLN 101 + H GLN 401 OK 59 97 - 61 - 4089/3.0=8, 3.9/471=5, 1.8/4109=5, 4105=5...(30) HG3 GLN 101 + H GLN 101 OK 58 97 - 61 - 4.9=22, 4089/2.9=9, 1.8/4109=5, ~656=5...(19) HB2 GLN 101 + H GLN 401 OK 56 99 - 57 - 3.0/471=7, 435/3.0=7, 3535=5, 1.8/3531=5...(26) QB GLU 99 - H GLN 101 OK 30 87 - 35 - 6.6=9, 3.4/453=4, 2.5/2032=4, 3453/4.7=3...(13) QB GLU 99 - H GLN 401 OK 28 87 - 32 - 3.4/453=4, 2.5/2032=3, 4.0/231=2, 5.2/3438=2...(14) HB3 PRO 97 - H GLN 401 OK 11 60 - 19 - 5.0/3438=2, 6.2/453=2, 7.2/1141=1, 6.4/2032=1...(8) HB3 PRO 97 - H GLN 101 OK 11 60 - 18 - 5.0/3438=2, 6.2/453=2, 7.2/1141=1, 6.4/2032=1...(7) HB2 GLN 101 - H LEU 389 poor 10 85 - 11 - 3.0/471=2, 3535=1, 1.8/3531=1 HB2 GLN 101 - H LEU 89 poor 9 85 - 11 - 3.0/471=1, 3535=1, 1.8/3531=1 HG3 GLN 101 - H LEU 389 poor 9 81 - 11 - 4105=1, 3.9/471=1, 1.8/4109=1 HG3 GLN 101 - H LEU 89 poor 8 81 - 10 - 3.9/471=1, 4105=1, 1.8/4109=1 HB2 GLU 125 - H GLN 401 lone 7 100 - 7 - HB2 GLU 125 - H GLN 101 lone 6 100 - 6 - HB3 PRO 58 - H GLN 101 lone 6 97 - 6 - HB3 PRO 58 - H GLN 401 lone 6 97 - 6 - HB2 GLU 41 - H GLN 401 lone 6 96 - 6 - 2936/7.8=1 HB3 PRO 58 - H LEU 389 lone 6 81 - 7 - QB GLU 99 - H LEU 389 lone 6 70 - 8 - 3.4/453=1 HB3 PRO 58 - H LEU 89 lone 5 81 - 7 - QB GLU 99 - H LEU 89 lone 5 70 - 8 - 3.4/453=1 HB2 GLU 41 - H GLN 101 lone 5 96 - 5 - 2936/7.7=1 HG LEU 68 - H LEU 389 lone 3 58 - 5 - HG LEU 68 - H LEU 89 lone 3 58 - 5 - QG PRO 126 - H GLN 401 lone 2 100 - 2 - QG PRO 126 - H GLN 101 lone 2 100 - 2 - HB3 PRO 38 - H LEU 389 lone 2 74 - 3 - HB3 PRO 38 - H LEU 89 lone 2 74 - 2 - HB3 PRO 97 - H LEU 89 lone 2 46 - 4 - HB3 PRO 97 - H LEU 389 lone 2 46 - 4 - QG PRO 38 - H LEU 389 lone 2 70 - 2 - QG PRO 38 - H LEU 89 lone 2 70 - 2 - HG LEU 68 - H GLN 401 lone 2 73 - 2 - HG LEU 68 - H GLN 101 lone 1 73 - 2 - QG PRO 126 - H LEU 389 lone 1 87 - 2 - HB2 GLU 41 - H LEU 89 lone 1 80 - 2 - QG PRO 38 - H GLN 401 lone 1 87 - 1 - HB2 GLU 41 - H LEU 389 lone 1 80 - 2 - QG PRO 126 - H LEU 89 lone 1 87 - 1 - QB PRO 75 - H GLN 401 lone 1 71 - 2 - QB PRO 75 - H GLN 101 lone 1 71 - 2 - QG PRO 38 - H GLN 101 lone 1 87 - 1 - HB2 GLU 125 - H LEU 389 lone 1 86 - 1 - HB2 GLU 125 - H LEU 89 lone 1 86 - 1 - QB PRO 75 - H LEU 389 lone 1 56 - 1 - HB3 PRO 38 - H GLN 401 lone 1 90 - 1 - QB PRO 75 - H LEU 89 lone 1 56 - 1 - HB3 PRO 38 - H GLN 101 lone 1 90 - 1 - Peak 1135 from n15no.peaks (1.98, 8.50, 120.82 ppm; 3.11 A): 8 out of 60 assignments used, quality = 0.91: HB3 GLN 101 + H GLN 101 OK 48 71 - 67 - 4.1=45, 1.8/4074=6, 2.9/4105=5, 2.9/4109=5...(17) HB3 GLN 101 + H GLN 401 OK 39 71 - 55 - 3.0/471=8, 3516/3.0=6, 1.8/3535=5, 2.9/4105=5...(25) HB3 PRO 98 + H GLN 401 OK 25 95 - 27 - 2.3/3438=5, 3.9/453=4, ~3433=3, 3598/3.0=2...(8) HB3 PRO 98 + H GLN 101 OK 23 95 - 25 - 2.3/3438=5, 3.9/453=4, ~3433=3, 5.4/2032=2...(7) HB VAL 104 + H GLN 401 OK 18 97 - 19 - 3598/3.0=4, ~3597=4, 1.9/1139=2, 3.0/470=1...(6) HB VAL 104 + H GLN 101 OK 18 97 - 18 - ~3597=4, 3598/2.9=4, 1.9/1139=1, ~3501=1...(6) HB2 ARG 103 + H GLN 401 OK 14 83 - 17 - 6.3/467=2, 4.0/454=2, 5.5/1793=2, 3568/4.6=1...(9) HB2 ARG 103 + H GLN 101 OK 12 83 - 15 - 6.3/467=2, 5.5/1793=2, 4.0/454=2, 3.0/469=1...(8) HB3 GLN 101 - H LEU 389 poor 6 56 - 12 - 3.0/471=2, 1.8/3535=1, 2.9/4105=1, 3531=1 HB3 GLN 101 - H LEU 89 poor 6 56 - 11 - 3.0/471=2, 1.8/3535=1 HB2 LEU 65 - H LEU 389 poor 6 46 - 12 - 3.1/1132=2, 1.8/1131=2, ~175=1, ~866=1 HB2 LEU 65 - H LEU 89 poor 6 46 - 12 - 3.1/1132=2, 1.8/1131=2, ~175=1, ~866=1 HB3 PRO 98 - H LEU 389 lone 4 78 - 5 - 2.3/3438=1, 3.9/453=1 HB3 PRO 98 - H LEU 89 lone 4 78 - 5 - 2.3/3438=1, 3.9/453=1 QB ARG 123 - H GLN 401 lone 4 100 - 4 - QB ARG 123 - H GLN 101 lone 4 100 - 4 - QB ARG 70 - H LEU 389 lone 4 87 - 4 - QB ARG 70 - H LEU 89 lone 3 87 - 4 - HB3 PRO 126 - H LEU 389 lone 3 86 - 4 - 4078/3.6=1 HB3 PRO 126 - H LEU 89 lone 3 86 - 4 - 4078/3.6=1 HB3 PRO 126 - H GLN 101 lone 3 99 - 3 - HB3 PRO 126 - H GLN 401 lone 3 99 - 3 - HB2 ARG 103 - H LEU 389 lone 2 66 - 4 - HG LEU 93 - H GLN 101 lone 2 81 - 3 - HG LEU 93 - H GLN 401 lone 2 81 - 3 - QG PRO 75 - H GLN 401 lone 2 97 - 2 - QG PRO 75 - H GLN 101 lone 2 97 - 2 - HB2 PRO 109 - H LEU 389 lone 2 75 - 3 - HB2 PRO 109 - H GLN 101 lone 2 92 - 2 - QB ARG 70 - H GLN 401 lone 2 100 - 2 - QB ARG 70 - H GLN 101 lone 2 100 - 2 - HB2 ARG 103 - H LEU 89 lone 2 66 - 3 - HB2 PRO 109 - H GLN 401 lone 2 92 - 2 - HB2 PRO 109 - H LEU 89 lone 2 75 - 2 - HG LEU 93 - H LEU 389 lone 2 64 - 2 - QB GLU 76 - H GLN 101 lone 2 92 - 2 - HG LEU 93 - H LEU 89 lone 2 64 - 2 - QB GLU 76 - H GLN 401 lone 2 92 - 2 - HB VAL 104 - H LEU 389 lone 1 82 - 2 - HB VAL 104 - H LEU 89 lone 1 82 - 2 - HB2 LEU 65 - H GLN 401 lone 1 60 - 2 - HB2 LEU 65 - H GLN 101 lone 1 60 - 2 - QG PRO 75 - H LEU 389 lone 1 81 - 1 - QB GLU 76 - H LEU 389 lone 1 75 - 1 - HB3 GLU 60 - H GLN 401 lone 1 60 - 2 - HB3 GLU 60 - H GLN 101 lone 1 60 - 2 - QG PRO 75 - H LEU 89 lone 1 81 - 1 - QB GLU 76 - H LEU 89 lone 1 75 - 1 - QB GLN 82 - H LEU 389 lone 1 60 - 1 - QB ARG 123 - H LEU 389 lone 1 87 - 1 - QB GLN 82 - H LEU 89 lone 1 60 - 1 - QB ARG 123 - H LEU 89 lone 1 87 - 1 - HB2 GLU 53 - H GLN 101 lone 1 100 - 1 - HB3 GLU 60 - H LEU 89 lone 1 46 - 1 - HB2 GLU 53 - H GLN 401 lone 1 100 - 1 - HB3 GLU 60 - H LEU 389 lone 1 46 - 1 - HB2 GLU 53 - H LEU 389 lone 0 87 - 1 - HB2 GLU 53 - H LEU 89 lone 0 87 - 1 - QB GLN 82 - H GLN 101 lone 0 76 - 0 - QB GLN 82 - H GLN 401 lone 0 76 - 0 - Peak 1136 from n15no.peaks (1.82, 8.50, 120.82 ppm; 3.23 A): 5 out of 48 assignments used, quality = 0.92: HB ILE 100 + H GLN 101 OK 64 100 - 64 - 4.4=38, 3.0/474=7, 2.1/1677=6, 3460/2.9=5...(15) HB ILE 100 + H GLN 401 OK 55 100 - 55 - 3494=7, 426/3.6=5, 3460/3.0=5, 430/4.7=5...(22) HG LEU 87 + H LEU 389 OK 23 84 - 27 - 3102/4.7=5, 5.4/401=3, 2.1/1132=3, 3.0/1130=2...(8) HG LEU 87 + H LEU 89 OK 19 84 - 23 - 8.3=6, 3102/4.7=5, 2.1/1132=3, 3.0/1130=2...(7) HG3 PRO 112 + H LEU 389 OK 19 86 - 22 - 3778/4.3=6, 1.8/3811=3, 3813=2, 3777/4.3=2...(7) HG3 PRO 112 - H LEU 89 OK 17 86 - 20 - 3778/4.3=5, 1.8/3811=3, 3813=2, 3777/4.3=2...(7) HB ILE 100 - H LEU 389 OK 15 87 - 17 - 3494=2, 2.1/1677=2, 2.9/3493=1, 3.0/3498=1...(7) HG LEU 86 - H LEU 389 OK 15 81 - 18 - 5.4/366=2, 3.6/3088=2, 2.9/1131=2, 3076/7.2=2...(9) HB ILE 100 - H LEU 89 OK 14 87 - 16 - 3494=2, 2.1/1677=2, 2.9/3493=1, 3457/4.4=1...(7) HG2 ARG 103 - H GLN 401 OK 13 90 - 14 - 3548/3.6=2, 4.8/454=1, 6.5/1793=1, 7.7/467=1...(7) HG2 ARG 103 - H GLN 101 OK 12 90 - 13 - 3548/3.6=2, 6.5/1793=1, 7.7/467=1, 4.8/454=1...(7) HG3 PRO 112 - H GLN 401 lone 9 100 - 9 - 3777/4.1=1 HG LEU 86 - H LEU 89 poor 8 81 - 10 - 5.4/366=2, 3.6/3088=2, 2.9/1131=1, 8.6/401=1 HG3 PRO 112 - H GLN 101 lone 8 100 - 8 - 3777/4.3=1 HG LEU 84 - H LEU 389 lone 7 87 - 8 - HG LEU 87 - H GLN 401 lone 5 99 - 5 - HB3 ARG 74 - H GLN 401 lone 5 85 - 6 - HG LEU 84 - H LEU 89 lone 5 87 - 6 - HG LEU 87 - H GLN 101 lone 5 99 - 5 - HB3 ARG 74 - H GLN 101 lone 5 85 - 6 - HG2 ARG 123 - H GLN 401 lone 5 100 - 5 - HG2 ARG 123 - H GLN 101 lone 5 100 - 5 - HG LEU 86 - H GLN 401 lone 4 97 - 4 - HG LEU 86 - H GLN 101 lone 3 97 - 4 - HB3 GLU 41 - H GLN 401 lone 3 81 - 4 - HB3 GLU 41 - H GLN 101 lone 3 81 - 4 - HG2 GLN 91 - H LEU 89 lone 3 64 - 4 - 7.8/404=1 HG2 ARG 103 - H LEU 389 lone 3 74 - 4 - HG2 GLN 91 - H LEU 389 lone 3 64 - 4 - HB3 ARG 74 - H LEU 389 lone 2 68 - 3 - HG LEU 84 - H GLN 401 lone 2 100 - 2 - HG LEU 84 - H GLN 101 lone 2 100 - 2 - HG2 ARG 103 - H LEU 89 lone 2 74 - 3 - HB3 ARG 74 - H LEU 89 lone 2 68 - 3 - HB3 ARG 124 - H GLN 401 lone 1 87 - 2 - HG2 ARG 123 - H LEU 389 lone 1 86 - 2 - HB3 ARG 124 - H GLN 101 lone 1 87 - 2 - HG2 GLN 91 - H GLN 401 lone 1 81 - 1 - HG2 GLN 91 - H GLN 101 lone 1 81 - 1 - HB3 GLU 41 - H LEU 389 lone 1 64 - 2 - HB3 GLU 41 - H LEU 89 lone 1 64 - 1 - HG2 ARG 123 - H LEU 89 lone 1 86 - 1 - HB3 GLU 53 - H GLN 401 lone 1 68 - 1 - HB3 GLU 53 - H GLN 101 lone 1 68 - 1 - HB3 ARG 124 - H LEU 389 lone 0 70 - 1 - HB3 ARG 124 - H LEU 89 lone 0 70 - 1 - HB3 GLU 53 - H LEU 389 lone 0 53 - 1 - HB3 GLU 53 - H LEU 89 lone 0 53 - 1 - Peak 1137 from n15no.peaks (1.57, 8.50, 120.82 ppm; 3.76 A): 3 out of 28 assignments used, quality = 0.94: HG12 ILE 100 + H GLN 101 OK 73 100 - 73 - 5.2=38, 3482/3.6=10, 2.9/3494=8, 2.1/3489=7...(20) HG12 ILE 100 + H GLN 401 OK 69 100 - 69 - 3482/3.6=9, 3466/4.7=7, 2.9/3494=7, 2.1/3489=7...(29) HB2 LEU 96 + H GLN 401 OK 33 63 - 53 - 3.2/1141=7, 3.2/1140=6, 3339/3.0=6, ~3335=6...(18) HB2 LEU 96 - H GLN 101 OK 33 63 - 52 - 3.2/1141=7, 3.2/1140=6, 3339/2.9=6, ~3335=6...(18) HG12 ILE 100 - H LEU 389 OK 20 86 - 23 - 3493=3, 3.2/1677=3, 2.9/3494=2, 3477/4.4=2...(8) HG12 ILE 100 - H LEU 89 OK 19 86 - 22 - 3493=2, 3.2/1677=2, 2.9/3494=2, 3477/4.4=2...(8) HB3 LEU 122 - H GLN 401 OK 13 100 - 13 - 423/3.6=1, 429/4.3=1, 1611/4.1=1, 2722/5.4=1 HB3 LEU 122 - H GLN 101 OK 13 100 - 13 - 423/3.6=1, 429/4.4=1, 2722/5.3=1, 1611/4.3=1 QG ARG 74 - H GLN 401 OK 12 93 - 13 - 423/3.6=2, 429/4.3=1, 6.6/1140=1, 1611/4.1=1 QG ARG 74 - H GLN 101 OK 12 93 - 13 - 423/3.6=2, 429/4.4=1, 6.6/1140=1 QG ARG 66 - H LEU 389 OK 11 68 - 17 - 2411/4.3=5, 2412/4.3=3, 3.3/2446=2, 2.5/473=1 QG ARG 66 - H LEU 89 OK 11 68 - 16 - 2411/4.3=5, 2412/4.3=2, 3.3/2446=2, 2.5/473=1 QG ARG 66 - H GLN 401 lone 7 85 - 8 - 2412/4.1=1 QG ARG 66 - H GLN 101 lone 7 85 - 8 - 2412/4.3=1 QB ALA 63 - H LEU 389 lone 5 60 - 8 - 5.8/1133=1, 5.8/2297=1 QB ALA 63 - H LEU 89 lone 5 60 - 8 - 5.8/1133=1, 5.8/2297=1 QG ARG 74 - H LEU 389 lone 4 77 - 5 - 6.4/1133=1 HB2 LEU 96 - H LEU 389 lone 4 49 - 8 - 3.2/1141=2, 3.2/1140=1 HB2 LEU 96 - H LEU 89 lone 4 49 - 8 - 3.2/1141=2, 3.2/1140=1 QG ARG 74 - H LEU 89 lone 4 77 - 5 - QB ALA 63 - H GLN 401 lone 3 76 - 4 - QB ALA 63 - H GLN 101 lone 3 76 - 4 - HB3 LEU 122 - H LEU 389 lone 1 87 - 2 - HB3 LEU 122 - H LEU 89 lone 1 87 - 2 - ?HB3 LEU 73 - H GLN 401 lone 0 52 - 1 - ?HB3 LEU 73 - H GLN 101 lone 0 52 - 1 - ?HB3 LEU 73 - H LEU 389 lone 0 40 - 0 - ?HB3 LEU 73 - H LEU 89 lone 0 40 - 0 - Peak 1138 from n15no.peaks (1.12, 8.50, 120.82 ppm; 3.89 A): 4 out of 12 assignments used, quality = 0.91: QG2 VAL 88 + H LEU 89 OK 72 83 - 86 - 4.3=73, 676/3.6=15, 3161/4.7=11, 2.1/1130=5...(13) QG2 VAL 88 + H LEU 389 OK 50 83 - 60 - 676/3.6=11, 3161/4.7=10, 3.9/401=8, 3136/4.3=8...(19) QG2 VAL 88 + H GLN 401 OK 22 98 - 22 - 1610/4.1=9, 3144/4.7=2, 3.9/401=1, 2.1/1130=1 QG2 VAL 88 + H GLN 101 OK 21 98 - 21 - 1610/4.3=8, 3144/5.2=2, 3.9/401=1, 2.1/1130=1 QG1 VAL 119 - H GLN 401 poor 7 65 - 11 - 1610/4.1=3, 3953/4.7=1, 3949/1141=1 QG1 VAL 119 - H GLN 101 poor 7 65 - 11 - 1610/4.3=3, 3953/5.2=1, 3949/1141=1 ?HB3 LEU 73 - H LEU 389 lone 7 84 - 8 - 357/3.6=2, 3136/4.3=1, 1121/4.7=1, 360/4.4=1 ?HB3 LEU 73 - H LEU 89 lone 6 84 - 7 - 357/3.6=2, 3136/4.3=1, 1121/4.7=1 QG1 VAL 119 - H LEU 389 poor 6 51 - 12 - QG1 VAL 119 - H LEU 89 poor 6 51 - 12 - ?HB3 LEU 73 - H GLN 401 lone 3 99 - 3 - 1610/4.1=1 ?HB3 LEU 73 - H GLN 101 lone 3 99 - 3 - 1610/4.3=1 Peak 1139 from n15no.peaks (0.89, 8.50, 120.82 ppm; 3.22 A): 4 out of 48 assignments used, quality = 0.97: QG2 ILE 100 + H GLN 101 OK 69 98 - 71 - 4.3=41, 1617/3.6=10, 2.1/3494=7, 3.0/3489=4...(19) QG2 ILE 100 + H GLN 401 OK 58 98 - 60 - 1617/3.6=6, 2.1/3494=6, 1677=5, 3.2/474=4...(30) QD1 ILE 100 + H GLN 101 OK 56 97 - 58 - 5.3=22, 2732/3.6=7, 3.2/3494=6, 2.1/1137=5...(18) QD1 ILE 100 + H GLN 401 OK 55 97 - 57 - 2732/3.6=6, 2723/4.7=5, 2.1/1137=5, 3.2/3494=5...(27) QG1 VAL 88 - H LEU 89 OK 43 74 - 58 - 4.3=41, 2.1/1138=8, 2768/4.7=6, 2.1/1130=4...(10) QQG VAL 104 - H GLN 401 OK 33 85 - 39 - 3597/3.0=6, ~3598=3, 3593/5.7=2, ~3526=2...(16) QQG VAL 104 - H GLN 101 OK 31 85 - 36 - 3597/2.9=6, ~3598=3, 3593/5.8=3, ~738=2...(14) QG1 VAL 88 - H LEU 389 OK 31 74 - 42 - 677/3.6=6, 2.1/1138=6, 3.9/401=5, 2768/4.7=5...(16) HB3 LEU 96 - H GLN 401 OK 26 60 - 44 - 3.2/1141=5, ~3509=5, ~3339=5, 3.2/1140=4...(19) HB3 LEU 96 - H GLN 101 OK 26 60 - 43 - ~3509=5, 3.2/1141=5, ~3339=5, 3.2/1140=4...(17) QD2 LEU 86 - H LEU 389 OK 21 87 - 24 - 4.7/366=3, 3.6/3088=2, 3.1/1131=2, 827/8.6=2...(13) QG2 ILE 100 - H LEU 389 OK 21 83 - 25 - 1610/4.3=6, 1677=3, 2.1/3494=2, 1613/4.4=1...(9) QG2 ILE 100 - H LEU 89 OK 20 83 - 24 - 1610/4.3=5, 1677=3, 2.1/3494=2, 1613/4.4=1...(9) QD2 LEU 86 - H LEU 89 OK 15 87 - 17 - 4.7/366=2, 3.6/3088=2, 3051/4.0=1, 3.1/1131=1...(8) QD1 ILE 100 - H LEU 389 OK 14 81 - 17 - 3.0/1677=2, 3.2/3494=2, 2.1/3493=2, 3489=1 QD1 ILE 100 - H LEU 89 OK 13 81 - 16 - 3.0/1677=2, 3.2/3494=2, 2.1/3493=1, 3489=1 QG1 VAL 88 - H GLN 401 OK 11 90 - 12 - 2.1/1138=3 QG1 VAL 88 - H GLN 101 OK 11 90 - 12 - 2.1/1138=2 QD1 LEU 122 - H GLN 401 lone 7 78 - 9 - 3994/4.6=1 QG2 VAL 77 - H GLN 401 lone 7 100 - 7 - 2777/5.0=2 QD1 LEU 122 - H GLN 101 lone 7 78 - 9 - 3994/4.7=1 QG2 VAL 77 - H GLN 101 lone 6 100 - 6 - 2777/4.9=2 QD2 LEU 86 - H GLN 401 lone 6 100 - 6 - QD2 LEU 86 - H GLN 101 lone 6 100 - 6 - QD2 LEU 122 - H GLN 401 lone 5 76 - 6 - QD2 LEU 122 - H GLN 101 lone 5 76 - 6 - QG1 VAL 77 - H GLN 401 lone 4 96 - 5 - QG1 VAL 77 - H GLN 101 lone 4 96 - 4 - QG2 VAL 77 - H LEU 389 lone 4 86 - 5 - 2777/4.4=1 QG1 VAL 77 - H LEU 389 lone 4 80 - 5 - ?HB3 LEU 73 - H GLN 401 lone 4 100 - 4 - ?HB3 LEU 73 - H GLN 101 lone 4 100 - 4 - QG1 VAL 77 - H LEU 89 lone 4 80 - 4 - QG2 VAL 77 - H LEU 89 lone 4 86 - 4 - 2777/4.4=1 QQG VAL 104 - H LEU 389 lone 3 68 - 5 - HB3 LEU 96 - H LEU 389 lone 3 46 - 7 - 3.2/1141=1 HB3 LEU 96 - H LEU 89 lone 3 46 - 7 - 3.2/1141=1 QQG VAL 104 - H LEU 89 lone 3 68 - 5 - QD2 LEU 118 - H LEU 389 lone 3 58 - 5 - QD2 LEU 118 - H LEU 89 lone 3 58 - 5 - QD2 LEU 118 - H GLN 101 lone 3 73 - 4 - QD2 LEU 118 - H GLN 401 lone 3 73 - 4 - ?HB3 LEU 73 - H LEU 389 lone 2 86 - 3 - ?HB3 LEU 73 - H LEU 89 lone 2 86 - 2 - QD1 LEU 122 - H LEU 89 lone 1 62 - 2 - QD1 LEU 122 - H LEU 389 lone 1 62 - 1 - QD2 LEU 122 - H LEU 389 lone 1 60 - 1 - QD2 LEU 122 - H LEU 89 lone 1 60 - 1 - Peak 1140 from n15no.peaks (0.54, 8.50, 120.82 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 96 + H GLN 401 OK 87 100 - 87 - 3331/3.0=19, 1609/4.1=13, 2.1/1141=12, 3358=10...(32) QD1 LEU 96 + H GLN 101 OK 87 100 - 87 - 3331/2.9=19, 1609/4.3=12, 2.1/1141=12, 3358=10...(31) ?HB3 LEU 73 - H GLN 401 OK 43 76 - 56 - 3500/3.0=7, 3462/3.6=7, 1609/4.1=5, 1212/4.6=5...(16) ?HB3 LEU 73 - H GLN 101 OK 42 76 - 54 - 3500/2.9=7, 3462/3.6=6, 1609/4.3=5, 1212/4.5=5...(15) QD1 LEU 96 - H LEU 389 OK 19 87 - 22 - 2.1/1141=3, 3358=2, 3319/4.3=2, 3.8/3367=1 QD1 LEU 96 - H LEU 89 OK 19 87 - 21 - 2.1/1141=3, 3358=2, 3319/4.3=2, 3.8/3367=1 ?HB3 LEU 73 - H LEU 89 lone 5 60 - 7 - ?HB3 LEU 73 - H LEU 389 lone 5 60 - 7 - Peak 1141 from n15no.peaks (-0.09, 8.50, 120.82 ppm; 5.08 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 96 + H GLN 401 OK 86 92 - 93 - 3465/4.1=19, 3502/3.0=16, ~3331=15, 3464/4.3=15...(36) QD2 LEU 96 + H GLN 101 OK 85 92 - 93 - 3465/4.3=19, 3502/2.9=16, ~3331=15, 3472/5.3=15...(36) QD2 LEU 96 - H LEU 389 OK 21 75 - 28 - 1744/4.3=3, 2.1/1140=3, 3352=3, 3.8/3367=2...(8) QD2 LEU 96 - H LEU 89 OK 21 75 - 28 - 1744/4.3=3, 2.1/1140=3, 3352=3, 3.8/3367=2...(8) Peak 1142 from n15no.peaks (3.14, 7.75, 116.53 ppm; 5.07 A): 0 out of 6 assignments used, low quality = 0.24: HA CYS 69 - H GLU 390 OK 13 68 - 20 - 1386/3.6=4, 2554/6.6=4, 6.1/1148=2, 5.8/404=2...(8) HA CYS 69 - H GLU 90 OK 12 68 - 18 - 1386/3.6=4, 2554/7.3=3, 6.1/1148=2, 5.8/404=2...(8) HD3 ARG 70 - H GLU 390 lone 5 78 - 7 - 3.0/1145=2, 2567/4.9=2 HD3 ARG 70 - H GLU 90 lone 5 78 - 7 - 3.0/1145=2, 2567/4.8=1 HD3 ARG 108 - H GLU 390 lone 3 100 - 3 - HD3 ARG 108 - H GLU 90 lone 3 100 - 3 - Peak 1143 from n15no.peaks (2.47, 7.75, 116.53 ppm; 3.23 A): 2 out of 14 assignments used, quality = 0.97: QB GLU 90 + H GLU 90 OK 95 100 - 95 - 3.3=94, 4.0/403=7, 6.8/406=3, 5.7/1891=2...(8) QB GLU 90 + H GLU 390 OK 48 100 - 48 - 3206=6, 374/2.9=6, 2.5/409=6, 4.0/403=4...(22) HG3 GLN 64 - H GLU 390 OK 12 98 - 12 - 3.0/1144=2, 372/2.9=1, 5.5/202=1, 3201/4.4=1 HG3 GLN 64 - H GLU 90 OK 11 98 - 11 - 3.0/1144=2, 372/3.0=1, 5.5/202=1 HG2 GLU 113 - H GLU 390 lone 4 99 - 4 - HG3 GLN 59 - H GLU 90 lone 4 73 - 6 - 4.0/2216=1 HG3 GLN 59 - H GLU 390 lone 4 73 - 6 - 4.0/2216=1 HG2 GLU 113 - H GLU 90 lone 4 99 - 4 - HG2 GLN 59 - H GLU 90 lone 3 60 - 6 - 4.0/2216=1 HG2 GLN 59 - H GLU 390 lone 3 60 - 6 - 4.0/2216=1 HG3 GLN 71 - H GLU 390 lone 2 73 - 3 - HG3 GLN 71 - H GLU 90 lone 2 73 - 3 - QG GLN 82 - H GLU 390 lone 1 63 - 1 - QG GLN 82 - H GLU 90 lone 0 63 - 1 - Peak 1144 from n15no.peaks (2.27, 7.75, 116.53 ppm; 3.45 A): 4 out of 24 assignments used, quality = 0.85: HB2 LEU 89 + H GLU 90 OK 60 100 - 60 - 4.6=41, 3.0/1145=9, 1.8/1146=7, 4.0/404=6...(8) HB2 LEU 89 + H GLU 390 OK 45 100 - 45 - 3.0/1145=8, 1.8/1146=5, 4.0/404=4, 362/3.6=4...(16) HB2 GLN 64 + H GLU 390 OK 17 92 - 19 - 4.6/202=2, 3.0/1143=2, 4.0/180=2, 2324/3.1=1 HB2 GLN 64 + H GLU 90 OK 16 92 - 18 - 4.6/202=2, 3.0/1143=2, 4.0/180=2, 2324/3.3=1 HB VAL 119 - H GLU 390 lone 7 100 - 7 - 3960/3.6=1, 3967/4.6=1, 4.0/403=1 HG3 GLU 85 - H GLU 390 lone 7 98 - 7 - 6.8/408=2, 3.7/409=1 HG3 GLU 67 - H GLU 390 lone 6 93 - 7 - 4.8/402=1, 5.2/404=1 HB VAL 119 - H GLU 90 lone 6 100 - 6 - 3967/4.6=1, 3960/3.6=1 HG3 GLU 67 - H GLU 90 lone 6 93 - 7 - 4.8/402=1 HG3 GLU 85 - H GLU 90 lone 6 98 - 6 - 6.8/408=2, 3.7/409=1 HG3 GLU 114 - H GLU 390 lone 5 100 - 5 - HG2 PRO 58 - H GLU 390 lone 4 99 - 4 - HG2 PRO 58 - H GLU 90 lone 4 99 - 4 - HB2 PRO 38 - H GLU 390 lone 4 100 - 4 - HG3 GLU 114 - H GLU 90 lone 4 100 - 4 - HB2 PRO 38 - H GLU 90 lone 4 100 - 4 - HG2 PRO 97 - H GLU 390 lone 3 90 - 3 - HG2 PRO 97 - H GLU 90 lone 3 90 - 3 - HG2 PRO 40 - H GLU 390 lone 2 100 - 2 - HG2 PRO 40 - H GLU 90 lone 2 100 - 2 - QG GLU 54 - H GLU 390 lone 1 100 - 1 - QG GLU 54 - H GLU 90 lone 1 100 - 1 - HG3 GLU 76 - H GLU 390 lone 1 90 - 1 - HG3 GLU 76 - H GLU 90 lone 1 90 - 1 - Peak 1145 from n15no.peaks (1.72, 7.75, 116.53 ppm; 3.93 A): 2 out of 16 assignments used, quality = 0.79: HG LEU 89 + H GLU 90 OK 57 97 - 58 - 5.5=36, 3.0/1144=9, 3.0/1891=8, 1156/4.6=5...(9) HG LEU 89 + H GLU 390 OK 50 97 - 52 - 3.0/1144=7, 3.0/1146=5, 3176/4.2=5, 3181/4.9=5...(21) HG2 ARG 70 - H GLU 390 lone 7 76 - 10 - 6.9/1142=3, 3.0/1142=3, 2574/4.9=1 HG2 ARG 70 - H GLU 90 lone 7 76 - 9 - 3.0/1142=2, 6.9/1142=2, 2574/4.8=1 QD LYS 80 - H GLU 390 lone 4 83 - 5 - QD LYS 80 - H GLU 90 lone 4 83 - 4 - HB3 ARG 108 - H GLU 390 lone 3 96 - 3 - 3.5/1142=2 HB3 ARG 108 - H GLU 90 lone 3 96 - 3 - 3.5/1142=1 HG3 ARG 103 - H GLU 390 lone 3 78 - 4 - HG3 ARG 103 - H GLU 90 lone 3 78 - 3 - HG3 PRO 109 - H GLU 390 lone 2 65 - 2 - HG3 PRO 109 - H GLU 90 lone 2 65 - 2 - HB2 ARG 78 - H GLU 390 lone 1 85 - 2 - HB2 ARG 78 - H GLU 90 lone 1 85 - 1 - ?HB3 LEU 73 - H GLU 390 lone 0 32 - 1 - ?HB3 LEU 73 - H GLU 90 lone 0 32 - 0 - Peak 1146 from n15no.peaks (1.34, 7.75, 116.53 ppm; 3.96 A): 3 out of 10 assignments used, quality = 0.94: HB3 LEU 89 + H GLU 90 OK 80 99 - 80 - 4.6=62, 1.8/1144=12, 3.0/1145=11, 5.7/1143=8...(12) HB3 LEU 89 + H GLU 390 OK 58 99 - 59 - 3.0/1145=10, 1.8/1144=9, 1891=7, 4.0/404=6...(20) HB3 LEU 86 + H GLU 390 OK 33 100 - 33 - 2.9/408=8, 5.4/407=5, 6.8/405=5, 6.6/3092=3...(11) HB3 LEU 65 - H GLU 390 OK 33 97 - 33 - 3.1/1147=5, 3.0/1148=4, 3.1/2406=3, 175/3.6=3...(13) HB3 LEU 65 - H GLU 90 OK 31 97 - 32 - 3.1/1147=5, 3.0/1148=4, 3.1/2406=3, 175/3.6=3...(13) HB3 LEU 86 - H GLU 90 OK 30 100 - 30 - 2.9/408=8, 5.4/407=5, 6.8/405=4, 6.6/3092=2...(10) HB3 LEU 62 - H GLU 390 OK 21 71 - 29 - 2296=3, 3.1/2311=3, 1.8/1878=3, 3.1/2303=2...(12) HB3 LEU 62 - H GLU 90 OK 20 71 - 28 - 2296=3, 3.1/2311=3, 1.8/1878=3, 3.1/2303=2...(10) ?HB3 LEU 73 - H GLU 390 lone 3 84 - 3 - ?HB3 LEU 73 - H GLU 90 lone 2 84 - 3 - Peak 1147 from n15no.peaks (0.78, 7.75, 116.53 ppm; 3.90 A): 6 out of 8 assignments used, quality = 0.63: QD1 LEU 65 + H GLU 390 OK 19 63 - 31 - 2.1/1148=5, 2.1/2406=3, 3.1/1146=3, 4.9/202=2...(12) QD1 LEU 65 + H GLU 90 OK 18 63 - 29 - 2.1/1148=4, 2.1/2406=3, 3.1/1146=3, 2401/7.5=2...(12) QD2 LEU 93 + H GLU 390 OK 15 90 - 17 - 2.1/1148=4, 7.5/406=3, 3.9/1866=2, 3278/6.4=1 QD2 LEU 93 + H GLU 90 OK 15 90 - 17 - 2.1/1148=4, 7.5/406=4, 3.9/1866=1 ?HB3 LEU 73 + H GLU 390 OK 12 97 - 12 - 1132/4.6=2, 3218/5.9=2, 3219/6.4=2 ?HB3 LEU 73 + H GLU 90 OK 11 97 - 12 - 1132/4.6=2, 3218/6.1=2, 3219/6.3=2 HG LEU 73 - H GLU 390 lone 6 97 - 6 - 3.0/1148=1 HG LEU 73 - H GLU 90 lone 6 97 - 6 - 3.0/1148=1 Peak 1148 from n15no.peaks (0.95, 7.75, 116.53 ppm; 4.33 A): 6 out of 10 assignments used, quality = 0.65: HG LEU 65 + H GLU 390 OK 19 68 - 27 - 2.1/1147=8, 2.1/2406=4, 3.0/1146=4, 5.2/202=3...(8) HG LEU 65 + H GLU 90 OK 18 68 - 26 - 2.1/1147=7, 2.1/2406=4, 3.0/1146=3, 5.2/202=2...(8) QD1 LEU 93 + H GLU 90 OK 18 89 - 20 - 2.1/1147=6, 7.5/406=5, 3.9/1866=2, ~3277=1 QD1 LEU 93 + H GLU 390 OK 18 89 - 20 - 2.1/1147=6, 7.5/406=4, 3.9/1866=2, ~3277=1 QD2 LEU 68 + H GLU 390 OK 12 89 - 14 - 6.1/1142=4, 4.8/404=2, 3.9/409=2, 7.0/402=1 QD2 LEU 68 + H GLU 90 OK 11 89 - 13 - 6.1/1142=4, 4.8/404=2, 3.9/409=1, 7.0/402=1 QD1 LEU 118 - H GLU 390 lone 7 83 - 9 - 3.8/408=2, 4.9/403=1 QD1 LEU 118 - H GLU 90 lone 7 83 - 8 - 3.8/408=2, 4.9/403=1 ?HB3 LEU 73 - H GLU 390 lone 6 100 - 6 - 1933/4.9=1, 1896/4.9=1 ?HB3 LEU 73 - H GLU 90 lone 6 100 - 6 - 1933/4.8=1, 1896/4.8=1 Peak 1149 from n15no.peaks (6.92, 7.92, 119.05 ppm; 4.79 A): 3 out of 12 assignments used, quality = 0.93: QD PHE 92 + H GLN 91 OK 74 100 - 74 - 6.5=40, 4.5/413=18, 2.4/1158=15, 3.7/1151=6...(16) QD PHE 92 + H GLN 391 OK 64 100 - 64 - 4.5/413=14, 2.4/1158=13, 129/4.7=12, 6.2/1862=5...(19) HE22 GLN 59 + H GLN 391 OK 24 100 - 24 - ~1860=3, 867/3.0=2, 3.5/1157=2, 424/4.7=2...(10) HE22 GLN 59 - H GLN 91 OK 24 100 - 24 - ~1860=3, 867/3.0=2, 3.5/1157=2, 828/4.0=2...(9) HZ PHE 92 - H GLN 91 OK 18 73 - 25 - 5.8/1158=8, 8.2/413=6, 7.2/1151=2, ~111=2 HZ PHE 92 - H GLN 391 OK 17 73 - 24 - 5.8/1158=7, 8.2/413=5, 424/4.7=2, ~111=2...(6) H LEU 96 - H GLN 391 OK 15 85 - 18 - 4.8/3351=3, 424/4.7=2, 1864/8.6=2, 3248/6.6=2...(8) H LEU 96 - H GLN 91 OK 13 85 - 16 - 4.8/3351=3, 424/4.6=2, 3239/5.8=1, 440/7.7=1...(7) H PHE 50 - H GLN 91 lone 8 81 - 9 - 771/5.8=2, 776/4.9=2 H PHE 50 - H GLN 391 lone 7 81 - 9 - 776/5.0=2, 771/6.5=2 HE22 GLN 107 - H GLN 91 lone 4 90 - 4 - HE22 GLN 107 - H GLN 391 lone 4 90 - 4 - Peak 1150 from n15no.peaks (7.20, 7.92, 119.05 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.69: HZ PHE 47 + H GLN 91 OK 35 87 - 40 - 85=16, 288/3.4=5, 87/3.0=3, ~314=3...(14) HZ PHE 47 + H GLN 391 OK 34 87 - 39 - 85=16, 288/3.5=5, 87/3.0=3, ~314=3...(12) H LEU 86 + H GLN 91 OK 16 99 - 16 - 3.0/1152=5, 381/6.4=2, 7.9/368=1, 4.5/1159=1 H LEU 86 + H GLN 391 OK 15 99 - 16 - 3.0/1152=5, 381/6.9=2, 7.9/368=1, 4.5/1159=1 HD1 TRP 72 - H GLN 91 poor 10 81 - 12 - 104=8 HD1 TRP 72 - H GLN 391 poor 9 81 - 12 - 104=8 Peak 1151 from n15no.peaks (3.98, 7.92, 119.05 ppm; 3.54 A): 3 out of 26 assignments used, quality = 0.99: HA GLN 91 + H GLN 91 OK 95 95 - 100 - 3.0=100 HA PHE 92 + H GLN 91 OK 51 97 - 52 - 5.8=23, 3.0/413=15, 3.0/1158=8, 3.7/1149=4...(11) HA GLN 91 + H GLN 391 OK 47 95 - 50 - 3.6/413=11, 1862=8, 378/3.5=6, 4.0/1155=6...(17) HA PHE 92 - H GLN 391 OK 41 97 - 42 - 3.0/413=12, 3.0/1158=7, 3243/4.7=6, 3.7/1149=4...(13) QA GLY 121 - H GLN 91 lone 8 99 - 8 - 6.4/1160=2, 5.5/3996=1 HA PRO 112 - H GLN 91 lone 8 100 - 8 - HA PRO 112 - H GLN 391 lone 8 100 - 8 - QA GLY 121 - H GLN 391 lone 8 99 - 8 - 6.4/1160=1, 5.5/3996=1 HA GLN 59 - H GLN 91 lone 6 65 - 9 - HA GLN 59 - H GLN 391 lone 5 65 - 8 - HA GLN 71 - H GLN 391 lone 5 100 - 5 - HA GLN 71 - H GLN 91 lone 5 100 - 5 - 7.9/104=1 HA ARG 46 - H GLN 391 lone 5 100 - 5 - HA ARG 46 - H GLN 91 lone 4 100 - 4 - HD2 PRO 75 - H GLN 391 lone 4 89 - 5 - 3.6/2715=2 HD2 PRO 75 - H GLN 91 lone 4 89 - 4 - 3.6/2715=2 HA GLN 105 - H GLN 91 lone 2 98 - 2 - HA GLN 105 - H GLN 391 lone 2 98 - 2 - HB3 SER 111 - H GLN 391 lone 2 97 - 2 - HB3 SER 111 - H GLN 91 lone 2 97 - 2 - HA ILE 100 - H GLN 91 lone 1 63 - 2 - HA ILE 100 - H GLN 391 lone 1 63 - 2 - HB3 SER 79 - H GLN 391 lone 1 93 - 1 - HB3 SER 79 - H GLN 91 lone 1 93 - 1 - QA GLY 127 - H GLN 91 lone 1 92 - 1 - QA GLY 127 - H GLN 391 lone 1 92 - 1 - Peak 1152 from n15no.peaks (4.20, 7.92, 119.05 ppm; 4.28 A): 4 out of 18 assignments used, quality = 0.58: HA LEU 86 + H GLN 91 OK 23 93 - 24 - 3.0/1150=4, 3087/4.6=3, 7.9/1160=3, 8.2/3155=2...(11) HA LEU 86 + H GLN 391 OK 22 93 - 23 - 3.0/1150=4, 3087/4.6=3, 8.2/3155=2, 6.6/368=2...(11) HA LEU 118 + H GLN 91 OK 17 96 - 18 - 6.1/1160=3, 2.9/531=3, 3.8/1159=2, 3.8/1159=1...(8) HA LEU 118 + H GLN 391 OK 16 96 - 17 - 6.1/1160=3, 2.9/531=3, 3.8/1159=2, 3.8/1159=1...(8) HA GLU 67 - H GLN 91 lone 8 99 - 8 - 7.9/1153=3, 7.9/1154=1 HA GLU 67 - H GLN 391 lone 7 99 - 8 - 7.9/1153=3, 7.9/1154=1 HA GLU 60 - H GLN 391 lone 6 85 - 7 - 8.6/2312=1 HA GLU 60 - H GLN 91 lone 6 85 - 7 - 8.6/2312=1 HA GLU 76 - H GLN 391 lone 4 97 - 4 - 5.3/2715=2 HA GLU 76 - H GLN 91 lone 4 97 - 4 - 5.3/2715=2 HA3 GLY 57 - H GLN 391 lone 3 100 - 3 - 5.9/2171=1 HA3 GLY 57 - H GLN 91 lone 3 100 - 3 - 5.9/2171=1 HA ARG 103 - H GLN 391 lone 2 78 - 3 - HA ARG 103 - H GLN 91 lone 2 78 - 3 - HA2 GLY 39 - H GLN 391 lone 1 99 - 1 - HA2 GLY 39 - H GLN 91 lone 1 99 - 1 - HA GLU 53 - H GLN 391 lone 1 60 - 1 - HA GLU 53 - H GLN 91 lone 1 60 - 1 - Peak 1153 from n15no.peaks (0.59, 7.92, 119.05 ppm; 4.71 A): 5 out of 6 assignments used, quality = 0.91: QD2 LEU 65 + H GLN 391 OK 62 100 - 62 - 2409/4.7=11, 3217/3.5=9, 3216/5.0=8, 3214/5.0=8...(22) QD2 LEU 65 + H GLN 91 OK 62 100 - 62 - 2409/4.6=11, 3217/3.4=10, 3216/4.9=8, 3214/4.9=8...(22) HG2 ARG 44 + H GLN 391 OK 16 98 - 16 - 3217/3.5=3, 3214/5.0=2, 1171/4.7=2, 3216/5.0=2 HG2 ARG 44 + H GLN 91 OK 15 98 - 16 - 3217/3.4=3, 3214/4.9=2, 1171/4.6=2, 3216/4.9=2 ?HB3 LEU 73 + H GLN 391 OK 10 83 - 12 - 3217/3.5=2, 3214/5.0=2, 3216/5.0=2, 1171/4.7=2 ?HB3 LEU 73 - H GLN 91 poor 10 83 - 12 - 3217/3.4=2, 3214/4.9=2, 3216/4.9=2, 1171/4.6=2 Peak 1154 from n15no.peaks (0.74, 7.92, 119.05 ppm; 4.06 A): 5 out of 12 assignments used, quality = 0.94: QD2 LEU 89 + H GLN 91 OK 53 98 - 54 - 7.7=14, 2.1/1156=11, 4.8/403=9, 6.2/1157=6...(17) QD1 LEU 65 + H GLN 391 OK 48 99 - 48 - 2.1/1153=10, 2401/4.7=10, 3219/3.0=5, ~3217=4...(14) QD1 LEU 65 + H GLN 91 OK 47 99 - 48 - 2.1/1153=10, 2401/4.6=10, ~3217=5, 3219/3.0=5...(14) QD2 LEU 89 + H GLN 391 OK 40 98 - 41 - 2.1/1156=10, 4.8/403=6, 6.2/3207=4, 6.4/3155=3...(20) ?HB3 LEU 73 + H GLN 391 OK 27 96 - 28 - 3219/3.0=4, 3218/3.5=3, 1170/4.7=3, 3215/5.0=3...(9) QD1 LEU 87 - H GLN 91 OK 27 99 - 27 - 6.2/3155=4, 6.6/1160=4, 5.0/368=3, 6.6/1159=2...(9) QD1 LEU 87 - H GLN 391 OK 26 99 - 27 - 6.2/3155=4, 5.0/368=3, 6.6/1160=3, 6.3/1152=2...(9) ?HB3 LEU 73 - H GLN 91 OK 26 96 - 27 - 3219/3.0=4, 3218/3.4=4, 1170/4.6=3, 3213/4.9=3...(9) QD1 LEU 84 - H GLN 391 OK 13 99 - 13 - 2.3/1156=2 QD1 LEU 84 - H GLN 91 OK 13 99 - 13 - 2.3/1156=2, 7.6/1150=1, 8.3/1152=1 QD2 LEU 45 - H GLN 391 poor 9 89 - 10 - 3200/7.0=1, 3.1/1156=1 QD2 LEU 45 - H GLN 91 lone 8 89 - 10 - 3200/6.5=1, 3.1/1156=1 Peak 1155 from n15no.peaks (1.29, 7.92, 119.05 ppm; 4.21 A): 4 out of 8 assignments used, quality = 0.91: HG3 GLN 91 + H GLN 91 OK 69 95 - 73 - 4.9=62, 4.9/413=12, 7.1/1157=5, 7.8/403=4...(8) HG3 GLN 91 + H GLN 391 OK 59 95 - 62 - 4.9/413=10, 3211/3.5=10, ~3212=7, 4.0/1862=7...(20) HB3 LEU 62 + H GLN 391 OK 16 78 - 20 - 3.1/2312=5, 1.8/1156=4, 2296/4.6=2, 1873/3.0=2...(6) HB3 LEU 62 + H GLN 91 OK 15 78 - 20 - 3.1/2312=5, 1.8/1156=4, 2296/4.6=2, 1873/3.0=1...(6) QG2 THR 56 - H GLN 391 lone 4 98 - 4 - QG2 THR 56 - H GLN 91 lone 4 98 - 4 - ?HB3 LEU 73 - H GLN 91 lone 2 89 - 2 - ?HB3 LEU 73 - H GLN 391 lone 2 89 - 2 - Peak 1156 from n15no.peaks (1.73, 7.92, 119.05 ppm; 3.38 A): 2 out of 24 assignments used, quality = 0.45: HG LEU 89 + H GLN 91 OK 27 100 - 27 - 8.5=6, 1145/4.6=5, 2.1/1154=4, 1167/4.6=3...(10) HG LEU 89 + H GLN 391 OK 25 100 - 25 - 1145/4.6=5, 1167/4.7=3, 2.1/1154=3, 5.5/403=3...(10) HB2 LEU 62 - H GLN 391 poor 9 73 - 12 - 3.1/2312=3, 1.8/1155=2, 1875/3.6=1 HB2 LEU 62 - H GLN 91 poor 9 73 - 12 - 3.1/2312=3, 1.8/1155=2, 1875/3.6=1 QB LEU 84 - H GLN 391 lone 5 65 - 7 - QB LEU 84 - H GLN 91 lone 5 65 - 7 - 6.2/1150=1 HB2 LEU 45 - H GLN 391 lone 3 65 - 5 - HB2 LEU 45 - H GLN 91 lone 3 65 - 5 - HG2 ARG 70 - H GLN 391 lone 3 90 - 3 - HG2 ARG 70 - H GLN 91 lone 2 90 - 3 - QD LYS 80 - H GLN 391 lone 2 95 - 2 - QD LYS 80 - H GLN 91 lone 2 95 - 2 - HG3 ARG 103 - H GLN 91 lone 2 92 - 2 - HG3 ARG 103 - H GLN 391 lone 2 92 - 2 - HB3 ARG 108 - H GLN 391 lone 2 85 - 2 - HB3 ARG 108 - H GLN 91 lone 2 85 - 2 - HG3 ARG 123 - H GLN 91 lone 1 73 - 2 - HG3 ARG 123 - H GLN 391 lone 1 73 - 2 - HB2 ARG 78 - H GLN 391 lone 1 68 - 2 - HB2 ARG 78 - H GLN 91 lone 1 68 - 2 - HG3 PRO 109 - H GLN 91 lone 1 83 - 1 - HG3 PRO 109 - H GLN 391 lone 1 83 - 1 - ?HB3 LEU 73 - H GLN 391 lone 0 31 - 0 - ?HB3 LEU 73 - H GLN 91 lone 0 31 - 0 - Peak 1157 from n15no.peaks (2.48, 7.92, 119.05 ppm; 3.50 A): 2 out of 10 assignments used, quality = 0.84: QB GLU 90 + H GLN 91 OK 73 98 - 75 - 4.0=65, 3.3/403=11, 6.8/413=4, 7.1/1155=2...(10) QB GLU 90 + H GLN 391 OK 38 98 - 39 - 3.3/403=6, 374/3.6=6, 3207=6, 3201/4.3=4...(14) HG3 GLN 64 - H GLN 391 lone 8 100 - 8 - 8.1/1153=1, 3201/4.3=1, 372/3.6=1, 1143/4.6=1 HG3 GLN 64 - H GLN 91 lone 8 100 - 8 - 8.1/1153=1, 372/3.6=1, 3201/4.3=1 HG2 GLN 59 - H GLN 91 lone 7 78 - 9 - 3.5/1149=1 HG2 GLN 59 - H GLN 391 lone 7 78 - 9 - 3.5/1149=1 HG2 GLU 113 - H GLN 391 lone 4 92 - 4 - HG2 GLU 113 - H GLN 91 lone 3 92 - 4 - HB3 CYS 69 - H GLN 91 lone 2 63 - 4 - 3.0/1158=2 HB3 CYS 69 - H GLN 391 lone 2 63 - 3 - 3.0/1158=2 Peak 1158 from n15no.peaks (3.12, 7.92, 119.05 ppm; 4.20 A): 4 out of 8 assignments used, quality = 0.81: HB2 PHE 92 + H GLN 91 OK 53 95 - 56 - 7.1=21, 4.0/413=16, 2.4/1149=8, 3.0/1151=6...(13) HB2 PHE 92 + H GLN 391 OK 46 95 - 49 - 4.0/413=13, 3250/4.7=9, 2.4/1149=7, 3.0/1151=5...(15) HA CYS 69 + H GLN 91 OK 14 100 - 14 - 1142/4.6=2, 2554/8.6=2, 3168/6.4=1, 285/85=1 HA CYS 69 + H GLN 391 OK 12 100 - 12 - 1142/4.6=2, 1386/6.9=1, 285/85=1, 285/85=1 HD2 ARG 66 - H GLN 91 poor 8 68 - 11 - 8.4/1153=2, 3150/8.6=1 HD2 ARG 66 - H GLN 391 poor 7 68 - 11 - 8.4/1153=2 HD3 ARG 108 - H GLN 91 lone 2 57 - 3 - HD3 ARG 108 - H GLN 391 lone 2 57 - 3 - Peak 1159 from n15no.peaks (0.91, 7.92, 119.05 ppm; 3.97 A): 10 out of 20 assignments used, quality = 0.90: QG1 VAL 88 + H GLN 91 OK 47 100 - 47 - 2.1/1160=12, 8.6=10, 3.2/3155=7, 2769/4.6=7...(16) QG1 VAL 88 + H GLN 391 OK 37 100 - 38 - 2.1/1160=9, 2769/4.7=7, 3.2/3155=7, 3.9/368=3...(14) QD2 LEU 118 + H GLN 91 OK 15 100 - 15 - 3.8/1152=3, 6.3/1160=2, 4.8/531=1 QD2 LEU 118 + H GLN 391 OK 15 100 - 15 - 3.8/1152=3, 6.3/1160=2, 4.8/531=1 QD1 LEU 93 + H GLN 391 OK 14 73 - 20 - 7.5/413=3, 7.1/1158=3, 6.9/1149=2, 3279/3.0=2...(9) QD2 LEU 86 + H GLN 91 OK 13 81 - 17 - 3.6/1152=4, 4.5/1150=3, 8.0/1160=2, 8.6/3155=2 QD2 LEU 86 + H GLN 391 OK 13 81 - 16 - 3.6/1152=4, 4.5/1150=2, 8.6/3155=2, 8.0/1160=1 QD1 LEU 93 + H GLN 91 OK 13 73 - 17 - 7.5/413=4, 7.1/1158=3, 6.9/1149=2, 6.7/1151=2...(7) QD1 LEU 118 + H GLN 91 OK 12 81 - 15 - 3.8/1152=3, 6.3/1160=2, 4.8/531=1, 3923/7.7=1 QD1 LEU 118 + H GLN 391 OK 12 81 - 15 - 3.8/1152=3, 6.3/1160=2, 4.8/531=1 HB3 LEU 96 - H GLN 391 lone 10 98 - 10 - 3.2/3351=2, 3362/7.0=2, 1169/4.7=1, 3.8/1149=1 HB3 LEU 96 - H GLN 91 lone 9 98 - 9 - 3.2/3351=2, 3362/6.5=2, 1169/4.6=1 QG2 ILE 100 - H GLN 91 lone 9 97 - 9 - 1610/8.6=2, 1673/6.5=1 QG2 ILE 100 - H GLN 391 lone 8 97 - 8 - 1673/7.0=1 QG1 VAL 77 - H GLN 91 lone 6 99 - 6 - 2769/4.6=1 QG1 VAL 77 - H GLN 391 lone 6 99 - 6 - 2769/4.7=1 ?HB3 LEU 73 - H GLN 91 lone 3 100 - 3 - ?HB3 LEU 73 - H GLN 391 lone 3 100 - 3 - QG2 VAL 77 - H GLN 91 lone 3 71 - 4 - QG2 VAL 77 - H GLN 391 lone 3 71 - 4 - Peak 1160 from n15no.peaks (1.10, 7.92, 119.05 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.74: QG2 VAL 88 + H GLN 91 OK 39 97 - 40 - 8.6=9, 3.2/3155=7, 2.1/1159=7, 7.3/403=4...(13) QG2 VAL 88 + H GLN 391 OK 29 97 - 30 - 3.2/3155=7, 2.1/1159=5, 3.9/368=3, 7.3/403=2...(12) QG1 VAL 119 + H GLN 91 OK 25 99 - 25 - 3969=5, 2.1/3979=3, 2.1/3967=3, 3973/8.6=2...(8) QG1 VAL 119 + H GLN 391 OK 22 99 - 22 - 3969=5, 2.1/3967=3, 2.1/3979=3, 3.2/3964=2...(7) ?HB3 LEU 73 - H GLN 91 lone 3 99 - 3 - ?HB3 LEU 73 - H GLN 391 lone 3 99 - 3 - Peak 1161 from n15no.peaks (1.29, 6.44, 114.91 ppm; 5.14 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLN 91 + HE22 GLN 91 OK 98 98 - 100 - 3.5=100 HG3 GLN 91 + HE22 GLN 391 OK 85 98 - 87 - 3223=21, 1.8/3226=18, 1063/1.7=18, 3.5/417=15...(16) QG2 THR 56 - HE22 GLN 391 lone 7 100 - 7 - ~2110=2, 1063/1.7=1, 3209/3.5=1 HB3 LEU 62 - HE22 GLN 391 lone 5 68 - 8 - ~2264=2, 1155/7.0=2, 1063/1.7=1, 1873/5.8=1 QG2 THR 56 - HE22 GLN 91 lone 4 100 - 4 - HB3 LEU 62 - HE22 GLN 91 lone 4 68 - 5 - 1155/6.9=2, 1873/5.7=1 ?HB3 LEU 73 - HE22 GLN 91 lone 2 89 - 2 - ?HB3 LEU 73 - HE22 GLN 391 lone 2 89 - 2 - Peak 1162 from n15no.peaks (1.62, 6.44, 114.91 ppm; 4.46 A): 4 out of 16 assignments used, quality = 0.89: QB ALA 95 + HE22 GLN 91 OK 56 99 - 56 - 1719=24, 2.9/446=13, 1064/1.7=12, ~416=7...(11) QB ALA 95 + HE22 GLN 391 OK 55 99 - 56 - 1719=25, 2.9/446=14, 1064/1.7=12, ~416=7...(10) QG ARG 48 + HE22 GLN 391 OK 27 100 - 27 - 3.4/1995=11, ~1996=7, 1064/1.7=5, ~414=5 QG ARG 48 + HE22 GLN 91 OK 27 100 - 27 - 3.4/1995=11, ~1996=7, 1064/1.7=5, ~414=5 QG ARG 66 - HE22 GLN 391 lone 4 63 - 7 - ~3222=1, ~3210=1 QG ARG 46 - HE22 GLN 391 lone 4 63 - 6 - 8.7/1995=3 QG ARG 46 - HE22 GLN 91 lone 3 63 - 6 - 8.7/1995=3 HG LEU 45 - HE22 GLN 391 lone 3 100 - 3 - QB ALA 43 - HE22 GLN 91 lone 3 97 - 3 - QB ALA 43 - HE22 GLN 391 lone 3 97 - 3 - HG LEU 45 - HE22 GLN 91 lone 2 100 - 2 - QG ARG 66 - HE22 GLN 91 lone 2 63 - 3 - HG2 LYS 80 - HE22 GLN 391 lone 1 100 - 1 - HG2 LYS 80 - HE22 GLN 91 lone 1 100 - 1 - ?HB3 LEU 73 - HE22 GLN 91 lone 0 46 - 1 - ?HB3 LEU 73 - HE22 GLN 391 lone 0 46 - 1 - Peak 1163 from n15no.peaks (1.83, 6.44, 114.91 ppm; 4.81 A): 2 out of 18 assignments used, quality = 1.00: HG2 GLN 91 + HE22 GLN 91 OK 99 99 - 100 - 3.5=100 HG2 GLN 91 + HE22 GLN 391 OK 83 99 - 84 - 3226=20, 1.8/3223=17, 3227/1.7=15, 3.5/417=14...(15) HG3 PRO 112 - HE22 GLN 391 lone 8 98 - 8 - 1065/1.7=2, ~414=1, 382/3.9=1 HG3 PRO 112 - HE22 GLN 91 lone 6 98 - 6 - 382/4.0=1, 1065/1.7=1 HG LEU 87 - HE22 GLN 391 lone 6 78 - 7 - ~3215=1, 1065/1.7=1, ~3213=1 HG LEU 84 - HE22 GLN 391 lone 5 96 - 6 - HB2 LEU 122 - HE22 GLN 391 lone 4 89 - 4 - HG LEU 84 - HE22 GLN 91 lone 3 96 - 3 - HB2 LEU 122 - HE22 GLN 91 lone 3 89 - 3 - HB ILE 100 - HE22 GLN 391 lone 2 90 - 2 - HG2 ARG 103 - HE22 GLN 391 lone 2 100 - 2 - HG2 ARG 103 - HE22 GLN 91 lone 2 100 - 2 - HB ILE 100 - HE22 GLN 91 lone 2 90 - 2 - HG LEU 87 - HE22 GLN 91 lone 2 78 - 3 - HG2 ARG 123 - HE22 GLN 391 lone 2 98 - 2 - HG2 ARG 123 - HE22 GLN 91 lone 2 98 - 2 - HG LEU 86 - HE22 GLN 391 lone 1 71 - 1 - HG LEU 86 - HE22 GLN 91 lone 1 71 - 1 - Peak 1164 from n15no.peaks (2.47, 9.15, 120.25 ppm; 4.98 A): 2 out of 14 assignments used, quality = 0.93: QB GLU 90 + H PHE 92 OK 77 100 - 77 - 6.8=40, 4.0/413=21, 3.3/406=15, 5.3/2935=9...(16) QB GLU 90 + H PHE 392 OK 68 100 - 68 - 4.0/413=17, 3.3/406=14, 3207/4.7=8, 5.3/2935=8...(19) HG3 GLN 64 - H PHE 392 OK 24 98 - 25 - 8.1/2401=6, 8.1/2409=5, 4.9/419=3, 2351/4.7=2...(8) HG3 GLN 64 - H PHE 92 OK 24 98 - 24 - 8.1/2401=6, 8.1/2409=5, 4.9/419=3, 2351/4.7=2...(6) HG3 GLN 59 - H PHE 92 OK 13 73 - 17 - 3.5/426=3, 3.5/424=2, 8.1/1166=2, ~3241=2...(7) HG3 GLN 59 - H PHE 392 OK 13 73 - 17 - 3.5/426=3, 3.5/424=2, 8.1/1166=2, ~3241=2...(7) HG2 GLN 59 - H PHE 92 OK 11 60 - 19 - 3.5/426=3, 3.5/424=2, 8.1/1166=2, ~3241=2...(7) HG2 GLN 59 - H PHE 392 OK 11 60 - 19 - 3.5/426=3, 3.5/424=2, 8.1/1166=2, ~3241=2...(7) HG2 GLU 113 - H PHE 392 OK 10 99 - 10 - 3833/2317=2, 3833/2317=2, 7.3/1166=1 HG2 GLU 113 - H PHE 92 OK 10 99 - 10 - 3833/2317=2, 3833/2317=2, 7.3/1166=1 HG3 GLN 71 - H PHE 392 lone 6 73 - 8 - 3.9/2935=2 HG3 GLN 71 - H PHE 92 lone 5 73 - 7 - 3.9/2935=2 QG GLN 82 - H PHE 392 lone 2 63 - 3 - 3.3/2935=1 QG GLN 82 - H PHE 92 lone 2 63 - 3 - 3.3/2935=1 Peak 1165 from n15no.peaks (2.32, 9.15, 120.25 ppm; 5.12 A): 4 out of 14 assignments used, quality = 0.92: HB VAL 88 + H PHE 92 OK 53 100 - 53 - 2.1/2769=17, 3.0/3158=16, 6.2/2935=8, 7.8/406=6...(13) HB VAL 88 + H PHE 392 OK 52 100 - 52 - 2.1/2769=17, 3.0/3158=16, 6.2/2935=7, 7.8/406=6...(13) HB2 LEU 87 + H PHE 92 OK 41 100 - 41 - 6.1/3158=9, 6.9/2769=7, 1.8/1167=7, 7.9/2935=5...(13) HB2 LEU 87 + H PHE 392 OK 41 100 - 41 - 6.1/3158=9, 6.9/2769=7, 1.8/1167=7, 7.9/2935=5...(14) QG GLU 99 - H PHE 392 lone 7 92 - 7 - 142/4.6=3, 4.3/425=1 QG GLU 99 - H PHE 92 lone 7 92 - 7 - 142/4.5=3, 4.3/425=1 HB2 PRO 126 - H PHE 392 lone 4 97 - 4 - HB2 PRO 126 - H PHE 92 lone 4 97 - 4 - QB GLN 107 - H PHE 392 lone 3 73 - 4 - QB GLN 107 - H PHE 92 lone 3 73 - 4 - QG GLU 125 - H PHE 92 lone 2 85 - 2 - QG GLU 125 - H PHE 392 lone 2 85 - 2 - HG2 GLU 41 - H PHE 92 lone 1 99 - 1 - HG2 GLU 41 - H PHE 392 lone 1 99 - 1 - Peak 1166 from n15no.peaks (1.90, 9.15, 120.25 ppm; 4.29 A): 6 out of 20 assignments used, quality = 0.75: QB ALA 61 + H PHE 392 OK 32 99 - 32 - 6.0/2317=7, 3.6/419=3, 1666/6.5=3, 144/4.6=3...(14) QB ALA 61 + H PHE 92 OK 32 99 - 32 - 6.0/2317=7, 3.6/419=3, 1666/6.5=3, 144/4.5=3...(14) HB3 PRO 112 + H PHE 392 OK 15 98 - 15 - 144/4.6=2, 3751/2317=1, 3751/2317=1, 2.3/427=1 HB3 PRO 112 + H PHE 92 OK 15 98 - 15 - 144/4.5=2, 3751/2317=1, 3751/2317=1, 2.3/427=1 HG LEU 96 + H PHE 392 OK 14 71 - 20 - 6.4/1728=6, 3360/4.6=3, 3.0/1169=2, 7.5/426=2...(6) HG LEU 96 + H PHE 92 OK 13 71 - 18 - 6.4/1728=6, 3360/4.5=3, 3.0/1169=2, 7.5/426=2...(6) QB ARG 46 - H PHE 392 poor 9 71 - 12 - 7.6/425=2, 144/4.6=1, 2.5/427=1 QB ARG 46 - H PHE 92 poor 9 71 - 12 - 7.6/425=2, 144/4.5=1, 2.5/427=1 HB3 ARG 103 - H PHE 392 lone 5 89 - 5 - HB3 GLU 113 - H PHE 392 lone 5 85 - 5 - HB2 ARG 74 - H PHE 392 lone 5 78 - 6 - 7.0/1172=2, 7.5/1170=1 HB3 ARG 103 - H PHE 92 lone 4 89 - 5 - HB3 GLU 113 - H PHE 92 lone 4 85 - 5 - HB2 ARG 74 - H PHE 92 lone 4 78 - 6 - 7.0/1172=2, 7.5/1170=1 HB2 LYS 80 - H PHE 392 lone 3 68 - 4 - HB3 PRO 109 - H PHE 392 lone 3 95 - 3 - HB3 PRO 109 - H PHE 92 lone 3 95 - 3 - HB2 LYS 80 - H PHE 92 lone 3 68 - 4 - HB2 ARG 124 - H PHE 392 lone 1 100 - 1 - HB2 ARG 124 - H PHE 92 lone 1 100 - 1 - Peak 1167 from n15no.peaks (1.72, 9.15, 120.25 ppm; 4.01 A): 4 out of 14 assignments used, quality = 0.69: HG LEU 89 + H PHE 392 OK 33 89 - 37 - 3.7/2935=7, 5.5/406=6, 1156/4.7=4, 3.0/1168=4...(12) HG LEU 89 + H PHE 92 OK 33 89 - 37 - 3.7/2935=8, 5.5/406=6, 1156/4.6=5, 3.0/1168=4...(12) HB3 LEU 87 + H PHE 92 OK 16 71 - 23 - 6.1/3158=5, 1.8/1165=4, 6.9/2769=4, 7.9/2935=3...(6) HB3 LEU 87 + H PHE 392 OK 16 71 - 23 - 6.1/3158=5, 1.8/1165=4, 6.9/2769=4, 7.9/2935=2...(6) HB2 ARG 78 - H PHE 392 lone 3 96 - 3 - HB2 ARG 78 - H PHE 92 lone 3 96 - 3 - QD LYS 80 - H PHE 392 lone 3 65 - 4 - HB3 ARG 108 - H PHE 92 lone 3 100 - 3 - HB3 ARG 108 - H PHE 392 lone 3 100 - 3 - QD LYS 80 - H PHE 92 lone 3 65 - 4 - HG3 ARG 103 - H PHE 392 lone 2 60 - 4 - HG3 ARG 103 - H PHE 92 lone 2 60 - 4 - ?HB3 LEU 73 - H PHE 92 lone 0 33 - 1 - ?HB3 LEU 73 - H PHE 392 lone 0 33 - 1 - Peak 1168 from n15no.peaks (1.33, 9.15, 120.25 ppm; 4.60 A): 5 out of 10 assignments used, quality = 0.95: HB3 LEU 89 + H PHE 92 OK 54 100 - 54 - 2.9/2935=11, 4.6/406=10, 3.0/1167=10, 5.7/2769=7...(13) HB3 LEU 89 + H PHE 392 OK 53 100 - 53 - 2.9/2935=11, 3.0/1167=10, 4.6/406=9, 5.7/2769=7...(13) HB3 LEU 65 + H PHE 392 OK 45 90 - 50 - 3.1/2401=18, 3.1/2409=13, ~3229=6, ~3230=4...(12) HB3 LEU 65 + H PHE 92 OK 45 90 - 50 - 3.1/2401=17, 3.1/2409=13, ~3229=6, ~3230=4...(13) HB3 LEU 62 + H PHE 392 OK 31 85 - 37 - 3.1/2317=15, ~3228=4, 3.8/419=3, 5.8/1166=3...(12) HB3 LEU 62 - H PHE 92 OK 31 85 - 36 - 3.1/2317=15, ~3228=4, 3.8/419=3, 5.8/1166=3...(12) HB3 LEU 86 - H PHE 92 OK 20 100 - 20 - 8.1/2769=4, 8.5/3158=4, 6.0/1165=3, 6.0/1167=2...(7) HB3 LEU 86 - H PHE 392 OK 20 100 - 20 - 8.1/2769=4, 8.5/3158=4, 6.0/1165=3, 6.0/1167=2...(7) ?HB3 LEU 73 - H PHE 92 lone 2 85 - 2 - ?HB3 LEU 73 - H PHE 392 lone 2 85 - 2 - Peak 1169 from n15no.peaks (0.91, 9.15, 120.25 ppm; 4.34 A): 5 out of 20 assignments used, quality = 0.95: QG1 VAL 88 + H PHE 92 OK 54 100 - 54 - 2769=15, 3.2/3158=11, 2.1/1165=7, 6.0/2935=5...(15) QG1 VAL 88 + H PHE 392 OK 54 100 - 54 - 2769=15, 3.2/3158=11, 2.1/1165=7, 6.0/2935=5...(15) QD1 LEU 93 + H PHE 92 OK 43 73 - 59 - 7.5=19, 4.7/421=13, 5.0/430=9, 7.1/3250=6...(17) QD1 LEU 93 + H PHE 392 OK 42 73 - 57 - 4.7/421=12, 5.0/430=9, 6.7/3243=5, 3.9/428=5...(21) HB3 LEU 96 + H PHE 392 OK 27 98 - 27 - 5.9/1728=7, 3362/4.6=4, 766/4.7=3, 7.1/426=3...(9) HB3 LEU 96 - H PHE 92 OK 26 98 - 27 - 5.9/1728=6, 3362/4.5=4, 766/4.7=3, 7.1/426=2...(10) QD2 LEU 86 - H PHE 92 OK 14 81 - 18 - 8.0/2769=3, 8.6/3158=3, 6.5/1165=2, 3.1/1168=2...(6) QD2 LEU 86 - H PHE 392 OK 14 81 - 18 - 8.0/2769=3, 8.6/3158=3, 6.5/1165=2, 3.1/1168=2...(6) QG2 ILE 100 - H PHE 92 OK 13 97 - 14 - 1673/4.5=3, ~3231=1 QG2 ILE 100 - H PHE 392 OK 13 97 - 14 - 1673/4.6=3, ~3231=1 QD2 LEU 118 - H PHE 92 OK 11 100 - 11 - 3914/4.5=2, 4.9/420=2, 1159/4.6=1 QD2 LEU 118 - H PHE 392 OK 11 100 - 11 - 3914/4.6=2, 4.9/420=2, 1159/4.7=1 QD1 LEU 118 - H PHE 92 OK 11 81 - 14 - 3923/4.7=3, 4.9/420=2, 3919/4.5=1, 1159/4.6=1 QD1 LEU 118 - H PHE 392 OK 11 81 - 13 - 3923/4.7=3, 4.9/420=2, 3919/4.6=1, 1159/4.7=1 QG1 VAL 77 - H PHE 392 lone 10 99 - 10 - 2769=3, ~3231=2 QG1 VAL 77 - H PHE 92 lone 10 99 - 10 - 2769=3, ~3231=2 QG2 VAL 77 - H PHE 392 lone 4 71 - 6 - 2.1/2769=3 QG2 VAL 77 - H PHE 92 lone 4 71 - 6 - 2.1/2769=2 ?HB3 LEU 73 - H PHE 92 lone 4 100 - 4 - ?HB3 LEU 73 - H PHE 392 lone 4 100 - 4 - Peak 1170 from n15no.peaks (0.76, 9.15, 120.25 ppm; 3.71 A): 5 out of 10 assignments used, quality = 0.95: QD1 LEU 65 + H PHE 392 OK 59 99 - 60 - 2401=18, 2.1/2409=9, 3230/3.0=7, 2395/4.6=6...(17) QD1 LEU 65 + H PHE 92 OK 59 99 - 60 - 2401=18, 2.1/1171=9, 3230/3.0=7, 2395/4.5=6...(17) ?HB3 LEU 73 + H PHE 392 OK 33 96 - 35 - 3230/3.0=5, 149/4.6=4, 3219/3.6=3, 3234/4.0=3...(11) QD2 LEU 89 + H PHE 92 OK 33 76 - 44 - 2.1/1167=8, 4.8/406=6, 4.0/2935=6, 6.4/3158=4...(14) QD2 LEU 89 + H PHE 392 OK 33 76 - 44 - 2.1/1167=8, 4.0/2935=6, 4.8/406=6, 6.4/3158=4...(15) ?HB3 LEU 73 - H PHE 92 OK 33 96 - 34 - 3230/3.0=4, 149/4.5=4, 3219/3.6=3, 3234/4.0=3...(11) QD1 LEU 87 - H PHE 392 OK 22 81 - 27 - 6.2/3158=4, 6.6/2769=3, 3.1/1167=3, 3.1/1165=3...(8) QD1 LEU 87 - H PHE 92 OK 22 81 - 27 - 6.2/3158=4, 3.1/1167=3, 6.6/2769=3, 3.1/1165=3...(8) QD1 LEU 84 - H PHE 392 lone 7 81 - 9 - QD1 LEU 84 - H PHE 92 lone 7 81 - 8 - Peak 1171 from n15no.peaks (0.60, 9.15, 120.25 ppm; 4.49 A): 2 out of 6 assignments used, quality = 0.95: QD2 LEU 65 + H PHE 392 OK 77 100 - 77 - 2.1/2401=20, 2409=16, 3229/3.0=12, 2402/4.6=8...(28) QD2 LEU 65 + H PHE 92 OK 77 100 - 77 - 2.1/2401=20, 2409=16, 3229/3.0=11, 2402/4.5=8...(28) HG2 ARG 44 - H PHE 392 OK 21 100 - 21 - 3229/3.0=3, 2.9/1172=3, 3217/4.0=2, 3214/5.2=2...(8) HG2 ARG 44 - H PHE 92 OK 21 100 - 21 - 3229/3.0=3, 2.9/1172=3, 3217/4.0=2, 3214/4.9=2...(8) ?HB3 LEU 73 - H PHE 392 OK 11 84 - 13 - 3217/4.0=2, 3216/5.2=2, 3229/3.0=2, 3214/5.2=2 ?HB3 LEU 73 - H PHE 92 OK 11 84 - 13 - 3214/4.9=2, 3216/4.9=2, 3217/4.0=2, 3229/3.0=2 Peak 1172 from n15no.peaks (0.29, 9.15, 120.25 ppm; 4.88 A): 3 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + H PHE 392 OK 73 100 - 73 - 2317=25, 147/4.6=9, 3228/3.0=8, 3238/4.0=7...(33) QD2 LEU 62 + H PHE 92 OK 73 100 - 73 - 2317=24, 147/4.5=9, 3228/3.0=7, 3238/4.0=7...(32) QD1 LEU 73 + H PHE 392 OK 42 99 - 42 - 3228/3.0=5, 147/4.6=5, 3238/4.0=5, 3.1/1170=5...(14) QD1 LEU 73 - H PHE 92 OK 41 99 - 42 - 3228/3.0=5, 147/4.5=5, 3.1/1170=4, 3238/4.0=4...(15) HB3 ARG 44 - H PHE 392 OK 26 99 - 26 - 2.9/1171=4, 3228/3.0=3, 1173/4.7=2, 147/4.6=2...(12) HB3 ARG 44 - H PHE 92 OK 25 99 - 26 - 2.9/1171=4, 3228/3.0=3, 1173/4.7=2, 147/4.5=2...(12) ?HB3 LEU 73 - H PHE 392 lone 1 40 - 1 - ?HB3 LEU 73 - H PHE 92 lone 1 40 - 1 - Peak 1173 from n15no.peaks (0.28, 8.13, 115.07 ppm; 5.00 A): 3 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + H LEU 393 OK 73 100 - 74 - 2317/4.7=14, 147/4.4=9, 3228/3.6=8, 3238/4.3=7...(30) QD2 LEU 62 + H LEU 93 OK 72 100 - 72 - 2317/4.7=14, 147/4.5=9, 3228/3.6=7, 3238/4.4=7...(28) QD1 LEU 73 + H LEU 393 OK 45 100 - 45 - 147/4.4=5, 3228/3.6=5, 3238/4.3=5, 3.1/768=5...(12) QD1 LEU 73 - H LEU 93 OK 44 100 - 43 - 147/4.5=5, 3228/3.6=5, 3238/4.4=5, 3.1/768=4...(11) HB3 ARG 44 - H LEU 393 OK 28 93 - 30 - 3228/3.6=3, 147/4.4=2, 1172/4.7=2, 1.8/1840=2...(13) HB3 ARG 44 - H LEU 93 OK 28 93 - 30 - 3228/3.6=3, 1172/4.7=2, 1.8/1840=2, 147/4.5=2...(13) ?HB3 LEU 73 - H LEU 393 lone 1 39 - 1 - ?HB3 LEU 73 - H LEU 93 lone 1 39 - 1 - Peak 1174 from n15no.peaks (2.35, 7.78, 104.10 ppm; 5.10 A): 6 out of 12 assignments used, quality = 0.74: HG2 GLN 101 + H GLY 394 OK 35 73 - 47 - 3.4/433=9, ~3302=7, ~3306=7, 3.4/431=7...(14) HG2 GLN 101 + H GLY 94 OK 34 73 - 46 - 3.4/433=9, ~3302=7, ~3306=7, 3.4/431=6...(14) HB2 LEU 87 + H GLY 394 OK 13 76 - 18 - 3.0/434=3, 142/7.2=1, 350/6.5=1, 3131/2.9=1 HB2 LEU 87 + H GLY 94 OK 12 76 - 16 - 3.0/434=2, 350/6.2=1, 142/7.7=1, 3131/3.0=1...(6) HG3 GLU 60 + H GLY 394 OK 11 100 - 11 - 4.8/172=1, 6.7/2213=1, 4.2/2248=1, 8.5/177=1 HG3 GLU 60 + H GLY 94 OK 10 100 - 10 - 4.8/172=1, 6.7/2213=1, 4.2/2248=1, 8.5/177=1 HB VAL 88 - H GLY 394 poor 9 65 - 14 - 2.1/1179=2, 142/7.2=2, 6.0/434=1, 1165/7.8=1 HB VAL 88 - H GLY 94 poor 8 65 - 12 - 2.1/1179=2, 142/7.7=2, 6.0/434=1, 1165/7.5=1 QG GLU 99 - H GLY 394 lone 4 96 - 5 - 142/7.2=1 QG GLU 99 - H GLY 94 lone 4 96 - 4 - 142/7.7=1 HG2 GLU 67 - H GLY 394 lone 3 73 - 4 - HG2 GLU 67 - H GLY 94 lone 3 73 - 4 - Peak 1175 from n15no.peaks (2.27, 8.13, 115.07 ppm; 4.84 A): 8 out of 24 assignments used, quality = 0.83: HB2 GLN 64 + H LEU 393 OK 33 92 - 36 - 2343=4, 7.2/764=3, 3.0/2351=3, 3.0/2345=3...(16) HB2 GLN 64 + H LEU 93 OK 31 92 - 34 - 7.2/764=3, 2343=3, 3.0/2351=3, 3.0/2345=3...(16) HG2 PRO 97 + H LEU 393 OK 20 90 - 22 - 6.5/768=6, 3431/4.4=3, 7.7/1726=3, 6.5/766=2...(7) HG2 PRO 97 + H LEU 93 OK 19 90 - 22 - 6.5/768=6, 3431/4.5=3, 7.7/1726=3, 6.5/766=2...(7) HB VAL 119 + H LEU 393 OK 15 100 - 15 - 3966/4.4=4, 6.6/3923=3, 157/6.4=2, 3966/8.1=2 HB VAL 119 + H LEU 93 OK 14 100 - 14 - 3966/4.5=4, 6.6/3923=3, 157/6.5=2, 3966/8.2=2 HG2 PRO 58 + H LEU 393 OK 11 99 - 11 - 5.0/161=2, 157/6.4=2, 6.5/2214=1, 169/8.1=1 HG2 PRO 58 + H LEU 93 OK 10 99 - 11 - 5.0/161=2, 157/6.5=2, 6.5/2214=1, 169/8.2=1 HB2 LEU 89 - H LEU 393 lone 9 100 - 10 - 1889/4.6=2, 3.1/3197=1 HB2 LEU 89 - H LEU 93 lone 9 100 - 9 - 1889/4.6=1, 3.1/3197=1 HG3 GLU 67 - H LEU 393 lone 9 93 - 9 - 4.8/441=3, 8.1/208=1, 4.0/2247=1 HG3 GLU 67 - H LEU 93 lone 9 93 - 9 - 4.8/441=3, 4.0/2247=1, 8.1/208=1 HG3 GLU 76 - H LEU 393 lone 5 90 - 6 - 2.5/764=1, 5.3/438=1 HG3 GLU 76 - H LEU 93 lone 5 90 - 6 - 2.5/764=1 HG3 GLU 114 - H LEU 393 lone 5 100 - 5 - HG3 GLU 114 - H LEU 93 lone 5 100 - 5 - 8.3/1661=1 QG GLU 54 - H LEU 393 lone 3 100 - 3 - QG GLU 54 - H LEU 93 lone 3 100 - 3 - HG3 GLU 85 - H LEU 393 lone 3 98 - 3 - HG3 GLU 85 - H LEU 93 lone 3 98 - 3 - HB2 PRO 38 - H LEU 393 lone 2 100 - 2 - HB2 PRO 38 - H LEU 93 lone 2 100 - 2 - HG2 PRO 40 - H LEU 393 lone 2 100 - 2 - HG2 PRO 40 - H LEU 93 lone 2 100 - 2 - Peak 1176 from n15no.peaks (1.95, 7.78, 104.10 ppm; 3.62 A): 6 out of 26 assignments used, quality = 0.93: HB2 LEU 93 + H GLY 94 OK 67 89 - 75 - 4.6=48, 1.8/1178=11, 4.0/438=7, 3.1/1180=7...(20) HB2 LEU 93 + H GLY 394 OK 56 89 - 63 - 1.8/1178=9, 3280=7, 4.0/438=6, 3.1/1180=6...(28) HB2 LEU 65 + H GLY 394 OK 18 100 - 18 - 764/4.6=3, 1.8/1178=2, 2365/4.9=2, 388/3.6=2...(6) HB2 LEU 65 + H GLY 94 OK 18 100 - 18 - 764/4.6=3, 1.8/1178=2, 2365/5.0=2, 388/3.6=2...(6) HB3 GLN 101 + H GLY 394 OK 14 100 - 15 - 2.9/1174=4, 4.6/433=3, 4.6/431=3 HB3 GLN 101 + H GLY 94 OK 14 100 - 14 - 2.9/1174=4, 4.6/433=3, 4.6/431=3 QB ARG 46 - H GLY 394 lone 6 76 - 7 - 2.5/435=1 QB ARG 46 - H GLY 94 lone 5 76 - 7 - HG LEU 118 - H GLY 394 lone 5 95 - 5 - HG LEU 118 - H GLY 94 lone 5 95 - 5 - HB2 ARG 74 - H GLY 394 lone 3 68 - 4 - HB VAL 104 - H GLY 394 lone 3 87 - 3 - HB VAL 104 - H GLY 94 lone 3 87 - 3 - HB2 ARG 74 - H GLY 94 lone 3 68 - 4 - HG LEU 122 - H GLY 394 lone 1 95 - 2 - HG LEU 122 - H GLY 94 lone 1 95 - 1 - HB3 GLU 81 - H GLY 394 lone 1 99 - 1 - HB3 GLU 81 - H GLY 94 lone 1 99 - 1 - HB3 GLU 113 - H GLY 394 lone 1 60 - 2 - HB3 GLU 113 - H GLY 94 lone 1 60 - 2 - HB3 GLU 125 - H GLY 394 lone 1 96 - 1 - HB3 GLU 125 - H GLY 94 lone 1 96 - 1 - QB ARG 123 - H GLY 394 lone 1 68 - 1 - QB ARG 123 - H GLY 94 lone 1 68 - 1 - HB2 GLU 53 - H GLY 94 lone 1 68 - 1 - HB2 GLU 53 - H GLY 394 lone 0 68 - 1 - Peak 1177 from n15no.peaks (1.61, 7.78, 104.10 ppm; 4.36 A): 2 out of 18 assignments used, quality = 0.95: QB ALA 95 + H GLY 94 OK 80 99 - 81 - 5.8=42, 2.9/423=17, 2.1/434=12, 4.4/436=8...(20) QB ALA 95 + H GLY 394 OK 77 99 - 77 - 2.9/423=15, 1725=14, 2.1/434=10, 4.4/3304=8...(28) HG LEU 45 - H GLY 394 OK 20 98 - 20 - 3274/3.6=4, 2.1/1180=2, 3.0/1178=2, 1949/4.6=2...(6) HG LEU 45 - H GLY 94 OK 20 98 - 20 - 3274/3.6=4, 2.1/1180=2, 3.0/1178=2, 1949/4.6=2...(6) QG ARG 66 - H GLY 394 OK 11 92 - 11 - 2.5/437=2, 3232/6.6=1 QG ARG 66 - H GLY 94 poor 9 92 - 10 - 2.5/437=2 QB ALA 43 - H GLY 394 lone 7 100 - 7 - 3274/3.6=1 QB ALA 43 - H GLY 94 lone 6 100 - 6 - 3274/3.6=1 QG ARG 74 - H GLY 394 lone 6 83 - 7 - 6.6/1181=1 QG ARG 74 - H GLY 94 lone 6 83 - 7 - 6.6/1181=1 HG12 ILE 100 - H GLY 394 lone 6 60 - 9 - 8.6/1174=2, 3.2/1179=1 HG12 ILE 100 - H GLY 94 lone 5 60 - 9 - 8.6/1174=1, 3.2/1179=1 HG2 LYS 80 - H GLY 394 lone 4 90 - 4 - HG2 LYS 80 - H GLY 94 lone 4 90 - 4 - QG ARG 48 - H GLY 394 lone 3 96 - 4 - QG ARG 48 - H GLY 94 lone 3 96 - 3 - ?HB3 LEU 73 - H GLY 394 lone 0 47 - 1 - ?HB3 LEU 73 - H GLY 94 lone 0 47 - 1 - Peak 1178 from n15no.peaks (1.36, 7.78, 104.10 ppm; 3.96 A): 2 out of 12 assignments used, quality = 0.95: HB3 LEU 93 + H GLY 94 OK 83 98 - 85 - 4.6=62, 1.8/1176=12, 4.0/438=8, 3.1/1180=8...(21) HB3 LEU 93 + H GLY 394 OK 71 98 - 72 - 3283=12, 1.8/1176=10, 4.0/438=8, 3.1/1180=7...(28) HB3 LEU 65 - H GLY 394 OK 18 97 - 19 - 1.8/1176=3, 765/4.6=2, 875/3.6=2, 2364/4.9=2...(7) HB3 LEU 65 - H GLY 94 OK 18 97 - 18 - 1.8/1176=3, 765/4.6=2, 875/3.6=2, 2364/5.0=2...(7) HB3 LEU 45 - H GLY 394 OK 11 57 - 19 - 875/3.6=2, 3.0/1177=2, 3257/4.6=2, 3253/4.9=1...(8) HB3 LEU 45 - H GLY 94 OK 11 57 - 19 - 875/3.6=2, 3.0/1177=2, 3257/4.6=2, 3253/5.0=1...(8) HB3 LEU 89 - H GLY 394 poor 8 65 - 12 - 1.8/1889=2, 3.0/3186=2, 6.0/3208=1, 3.1/1180=1...(6) HB3 LEU 89 - H GLY 94 poor 8 65 - 11 - 1.8/1889=2, 3.0/3186=2, 6.0/3208=1, 3.1/1180=1 HB3 LEU 86 - H GLY 394 lone 4 78 - 5 - HB3 LEU 86 - H GLY 94 lone 4 78 - 5 - ?HB3 LEU 73 - H GLY 394 lone 1 82 - 2 - ?HB3 LEU 73 - H GLY 94 lone 1 82 - 1 - Peak 1179 from n15no.peaks (0.92, 7.78, 104.10 ppm; 4.17 A): 4 out of 18 assignments used, quality = 0.98: QD1 LEU 93 + H GLY 94 OK 75 89 - 85 - 5.0=58, 2.1/1180=11, 3.1/1178=11, 3.1/1176=10...(21) QD1 LEU 93 + H GLY 394 OK 65 89 - 73 - 2.1/1180=10, 3.1/1178=9, 3298=9, 3.1/1176=8...(28) HB3 LEU 96 + H GLY 394 OK 50 100 - 51 - 3.2/1181=10, 3.0/3368=6, 3.8/432=5, 5.7/434=5...(20) HB3 LEU 96 + H GLY 94 OK 49 100 - 49 - 3.2/1181=9, 3.0/3368=6, 5.7/434=6, 3.8/432=5...(18) QG1 VAL 88 - H GLY 394 OK 18 97 - 19 - 2769/7.8=3, 2769/430=2, 2.1/1174=2, 2763=2...(6) QG2 ILE 100 - H GLY 394 OK 16 87 - 18 - 6.8/1174=2, 1673/7.4=2, 1609/1181=2, 1675/4.6=1...(7) QG1 VAL 88 - H GLY 94 OK 16 97 - 16 - 2769/7.5=3, 2763=1, 2.1/1174=1 QG2 ILE 100 - H GLY 94 OK 15 87 - 17 - 6.8/1174=2, 1673/8.0=2, 1609/1181=2, 1675/4.7=1...(6) QD1 LEU 118 - H GLY 394 OK 12 93 - 13 - 3923/4.6=4, 3941/2.9=1, 390/3.6=1, 395/4.6=1 QD1 LEU 118 - H GLY 94 OK 12 93 - 13 - 3923/4.6=4, 3941/3.0=1, 390/3.6=1, 395/4.6=1 QD2 LEU 118 - H GLY 394 lone 9 100 - 9 - QD2 LEU 118 - H GLY 94 lone 9 100 - 9 - QG1 VAL 77 - H GLY 394 lone 7 92 - 8 - QG1 VAL 77 - H GLY 94 lone 7 92 - 7 - ?HB3 LEU 73 - H GLY 394 lone 3 100 - 3 - QD2 LEU 86 - H GLY 394 lone 3 63 - 5 - ?HB3 LEU 73 - H GLY 94 lone 3 100 - 3 - QD2 LEU 86 - H GLY 94 lone 3 63 - 5 - Peak 1180 from n15no.peaks (0.79, 7.78, 104.10 ppm; 4.24 A): 2 out of 10 assignments used, quality = 0.97: QD2 LEU 93 + H GLY 94 OK 87 100 - 87 - 5.0=61, 3.1/1178=11, 391/3.6=11, 2.1/3298=10...(24) QD2 LEU 93 + H GLY 394 OK 77 100 - 77 - 3292=10, 391/3.6=10, 3.1/1178=10, 2.1/3298=9...(30) ?HB3 LEU 73 - H GLY 394 OK 19 98 - 19 - 767/4.6=3, 391/3.6=2, 3251/4.6=2, 149/7.2=2...(6) ?HB3 LEU 73 - H GLY 94 OK 17 98 - 17 - 767/4.6=3, 391/3.6=2, 3251/4.6=2, 396/4.6=2 HG LEU 73 - H GLY 394 OK 14 100 - 14 - 3.0/1181=3, 391/3.6=2, 396/4.6=1, 3251/4.6=1 HG LEU 73 - H GLY 94 OK 13 100 - 13 - 3.0/1181=3, 391/3.6=2, 396/4.6=1, 3251/4.6=1 QD1 LEU 45 - H GLY 394 OK 13 71 - 18 - 2.1/1177=3, 391/3.6=2, 396/4.6=2, 3.1/1178=2 QD1 LEU 45 - H GLY 94 OK 13 71 - 18 - 2.1/1177=3, 391/3.6=2, 396/4.6=2, 3.1/1178=1...(6) QD1 LEU 89 - H GLY 394 OK 12 81 - 15 - 2.1/3186=2, 3.1/1889=2, 3.1/1891=1, 6.1/3208=1...(6) QD1 LEU 89 - H GLY 94 OK 12 81 - 15 - 2.1/3186=2, 3.1/1889=1, 6.1/3208=1, 3.1/1891=1...(6) Peak 1181 from n15no.peaks (0.55, 7.78, 104.10 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + H GLY 394 OK 80 99 - 81 - 3261/3.6=16, 3318/4.9=11, 3258/4.6=10, 768/4.6=9...(30) QD1 LEU 96 + H GLY 94 OK 77 99 - 77 - 3261/3.6=15, 3318/5.0=11, 3258/4.6=10, 768/4.6=9...(28) ?HB3 LEU 73 - H GLY 394 OK 23 77 - 29 - 1113/4.6=5, 768/4.6=4, 3261/3.6=4, 3258/4.6=4...(7) ?HB3 LEU 73 - H GLY 94 OK 21 77 - 27 - 1113/4.7=5, 768/4.6=4, 3261/3.6=4, 3258/4.6=3...(8) Peak 1182 from n15no.peaks (2.73, 6.93, 119.17 ppm; 5.27 A): 0 out of 10 assignments used, low quality = 0.23: HG2 GLN 64 - H LEU 396 OK 13 99 - 13 - 6.8/2385=3, 2326/3.8=2, 8.1/2402=2, 8.1/2395=2 HG2 GLN 64 - H LEU 96 OK 12 99 - 12 - 6.8/2385=3, 2326/3.8=2, 8.1/2402=2, 8.1/2395=2 QB PRO 40 - H LEU 396 lone 9 100 - 10 - 5.5/460=2, 17/7.8=1 QB PRO 40 - H LEU 96 lone 9 100 - 9 - 5.5/460=1, 17/7.8=1 HA ARG 44 - H LEU 396 lone 6 100 - 6 - HA ARG 44 - H LEU 96 lone 5 100 - 5 - HB3 ASP 120 - H LEU 396 lone 5 95 - 5 - 7.0/627=1 HB3 ASP 120 - H LEU 96 lone 5 95 - 5 - 7.0/627=1 HG2 GLN 71 - H LEU 396 lone 3 68 - 5 - 2614/3.8=2 HG2 GLN 71 - H LEU 96 lone 3 68 - 5 - 2614/3.8=2 Peak 1183 from n15no.peaks (2.37, 6.93, 119.17 ppm; 4.76 A): 5 out of 18 assignments used, quality = 0.93: HG2 GLN 101 + H LEU 396 OK 67 100 - 67 - 3.9/462=14, 1.8/4101=9, 3505/4.6=9, 3503/4.6=8...(22) HG2 GLN 101 + H LEU 96 OK 65 100 - 65 - 3.9/462=13, 1.8/4101=9, 3505/4.8=8, 3337/3.8=8...(21) HB2 PRO 58 + H LEU 396 OK 18 78 - 23 - 3.0/2162=3, 3324/4.6=2, 4.1/164=2, 3337/3.8=2...(7) HB2 PRO 58 + H LEU 96 OK 18 78 - 23 - 3.0/2162=3, 4.1/164=2, 3324/4.8=2, 3337/3.8=2...(7) HB2 PRO 98 + H LEU 396 OK 16 63 - 25 - 6.4/1184=3, 409/7.8=3, 3443=3, 8.0/463=2...(12) HG2 GLU 67 - H LEU 396 lone 10 100 - 10 - 3337/3.8=1, 7.0/1185=1 QG GLN 105 - H LEU 396 poor 10 60 - 16 - 5.4/3579=3, 3505/4.6=2, 3503/4.6=2, 3518/5.9=2 HG2 GLU 67 - H LEU 96 lone 9 100 - 9 - 3337/3.8=1 QG GLN 105 - H LEU 96 poor 9 60 - 15 - 5.4/3579=3, 3505/4.8=2, 3503/4.8=2, 3518/5.9=2 HG2 GLU 114 - H LEU 396 poor 9 85 - 10 - 3879/3.8=1, 6.3/1687=1 HG2 GLU 114 - H LEU 96 poor 9 85 - 10 - 3879/3.8=1, 6.3/1687=1 HB2 PRO 98 - H LEU 96 poor 8 63 - 13 - 8.3/1673=2, 6.4/1184=2, 7.2/3431=2, 8.9/468=1...(7) HG2 GLU 85 - H LEU 396 lone 7 85 - 8 - 3031/3.8=1, 1390/3.0=1 HG2 GLU 85 - H LEU 96 lone 7 85 - 8 - 3031/3.8=1 HG3 GLU 60 - H LEU 396 lone 7 89 - 7 - HG3 GLU 60 - H LEU 96 lone 6 89 - 7 - HG2 GLU 76 - H LEU 396 lone 3 90 - 4 - HG2 GLU 76 - H LEU 96 lone 3 90 - 4 - Peak 1184 from n15no.peaks (2.03, 6.93, 119.17 ppm; 4.41 A): 5 out of 24 assignments used, quality = 0.96: HB3 PRO 97 + H LEU 396 OK 65 100 - 65 - 3400/5.9=8, 3.0/463=7, 3373/4.8=7, ~3408=6...(25) HB3 PRO 97 + H LEU 96 OK 50 100 - 51 - 7.1=24, 7.2/1189=5, 2.3/3431=5, ~3408=4...(12) HG3 GLN 101 + H LEU 396 OK 39 76 - 52 - 3.9/462=12, 1.8/1183=8, 4101=6, 4092/4.6=6...(17) HG3 GLN 101 + H LEU 96 OK 38 76 - 51 - 3.9/462=12, 1.8/1183=8, 4101=6, 4092/4.8=6...(16) HB2 GLN 101 + H LEU 396 OK 32 65 - 49 - 3.0/462=14, 2.9/1183=7, 2.9/4101=7, 3507/4.6=5...(15) HB2 GLN 101 - H LEU 96 OK 31 65 - 48 - 3.0/462=14, 2.9/1183=7, 2.9/4101=7, 3507/4.8=5...(13) QB GLU 99 - H LEU 396 OK 25 90 - 28 - 5.6/1673=4, 8.2/462=4, 6.4/3487=3, 6.6/1186=2...(12) QB GLU 99 - H LEU 96 OK 21 90 - 24 - 5.6/1673=4, 8.2/462=4, 6.4/3487=3, 6.6/1186=2...(8) HG LEU 68 - H LEU 396 OK 13 97 - 14 - 2.1/2509=2, 4.3/460=1, 1528/3.6=1 HG LEU 68 - H LEU 96 OK 13 97 - 13 - 2.1/2509=2, 1528/3.6=1, 4.3/460=1 QG PRO 38 - H LEU 396 lone 7 90 - 8 - 1528/3.6=1 QG PRO 38 - H LEU 96 lone 7 90 - 7 - 1528/3.6=1 QB GLU 54 - H LEU 96 lone 5 96 - 5 - 102/4.8=1 QB GLU 54 - H LEU 396 lone 5 96 - 5 - 102/4.8=1 HB2 GLU 41 - H LEU 396 lone 4 78 - 5 - 5.8/1182=2 HB2 GLU 41 - H LEU 96 lone 4 78 - 5 - 5.8/1182=2 HB2 GLU 125 - H LEU 396 lone 4 60 - 6 - 4060/4.6=1 HB3 GLU 60 - H LEU 396 lone 3 71 - 5 - HB2 GLU 125 - H LEU 96 lone 3 60 - 6 - 4060/4.8=1 HB3 GLU 60 - H LEU 96 lone 3 71 - 5 - HB2 GLU 113 - H LEU 396 lone 3 95 - 3 - HB2 GLU 113 - H LEU 96 lone 3 95 - 3 - HB2 GLU 81 - H LEU 396 lone 1 90 - 1 - HB2 GLU 81 - H LEU 96 lone 1 90 - 1 - Peak 1185 from n15no.peaks (1.87, 6.93, 119.17 ppm; 3.38 A): 4 out of 14 assignments used, quality = 0.91: HG LEU 96 + H LEU 396 OK 71 100 - 71 - 2.1/1189=14, 2.1/1188=11, 3360=8, 932/4.6=7...(27) HG LEU 96 + H LEU 96 OK 58 100 - 59 - 5.2=27, 2.1/1189=13, 2.1/1188=11, 3.0/1186=6...(9) QB ARG 66 + H LEU 396 OK 13 97 - 14 - 3310/3.6=2, 5.5/2385=2, 2.1/1186=1, 5.8/2402=1...(6) QB ARG 66 + H LEU 96 OK 13 97 - 13 - 3310/3.6=2, 5.5/2385=1, 2.1/1186=1, 5.8/2402=1...(6) QB ALA 61 - H LEU 396 poor 9 81 - 12 - 3.6/186=2, 1746/4.6=1 QB ALA 61 - H LEU 96 poor 9 81 - 11 - 3.6/186=2 HB3 PRO 109 - H LEU 396 lone 4 93 - 4 - HB3 PRO 109 - H LEU 96 lone 4 93 - 4 - HB2 LYS 80 - H LEU 396 lone 3 100 - 3 - HB2 LYS 80 - H LEU 96 lone 3 100 - 3 - HB2 LEU 122 - H LEU 396 lone 2 73 - 3 - HB2 LEU 122 - H LEU 96 lone 2 73 - 3 - HB2 ARG 124 - H LEU 396 lone 2 71 - 3 - HB2 ARG 124 - H LEU 96 lone 2 71 - 2 - Peak 1186 from n15no.peaks (1.57, 6.93, 119.17 ppm; 3.48 A): 4 out of 14 assignments used, quality = 0.90: HB2 LEU 96 + H LEU 96 OK 54 63 - 87 - 3.8=76, 3.2/1189=11, 3.2/1188=9, 3.0/1185=8...(10) HB2 LEU 96 + H LEU 396 OK 44 63 - 70 - 3.2/1189=12, 3.0/1185=10, 3.2/1188=9, 3.0/460=6...(30) HG12 ILE 100 + H LEU 396 OK 38 100 - 38 - 3469/4.6=6, 3468/4.6=5, 3.2/1673=5, 3375/4.8=5...(13) HG12 ILE 100 + H LEU 96 OK 37 100 - 37 - 3469/4.8=5, 3375/4.8=4, 3.2/1673=4, 3468/4.8=4...(11) QG ARG 66 - H LEU 396 poor 9 85 - 11 - 2.1/1185=2, 6.3/2385=1 QG ARG 66 - H LEU 96 poor 9 85 - 11 - 2.1/1185=2, 6.3/2385=1 QB ALA 63 - H LEU 396 poor 8 76 - 10 - 6.6/1182=1 QB ALA 63 - H LEU 96 lone 7 76 - 10 - 6.6/1182=1 HB3 LEU 122 - H LEU 396 lone 6 100 - 5 - HB3 LEU 122 - H LEU 96 lone 5 100 - 5 - QG ARG 74 - H LEU 396 lone 4 93 - 4 - QG ARG 74 - H LEU 96 lone 4 93 - 4 - ?HB3 LEU 73 - H LEU 396 lone 0 52 - 1 - ?HB3 LEU 73 - H LEU 96 lone 0 52 - 1 - Peak 1187 from n15no.peaks (0.90, 6.93, 119.17 ppm; 3.77 A): 4 out of 20 assignments used, quality = 0.99: HB3 LEU 96 + H LEU 96 OK 89 90 - 99 - 3.8=97, 3.2/1189=13, 3.2/1188=10, 1.8/1186=10...(14) HB3 LEU 96 + H LEU 396 OK 72 90 - 80 - 3.2/1189=14, 3.0/1185=12, 3.2/1188=11, 1.8/1186=8...(31) QG2 ILE 100 + H LEU 396 OK 56 100 - 56 - 3465/4.6=10, 1609/4.6=8, 1673=7, 5.9/462=5...(19) QG2 ILE 100 + H LEU 96 OK 53 100 - 53 - 3465/4.8=10, 1609/4.8=8, 1673=7, 5.9/462=5...(19) QD1 ILE 100 - H LEU 396 OK 30 73 - 41 - 3472/4.6=7, 2.1/1186=6, 3.0/1673=6, 6.1/462=5...(14) QD1 ILE 100 - H LEU 96 OK 29 73 - 40 - 3472/4.8=7, 2.1/1186=6, 3.0/1673=6, 6.1/462=5...(14) QG1 VAL 88 - H LEU 396 lone 10 100 - 10 - 2760=1 QG1 VAL 88 - H LEU 96 lone 9 100 - 9 - 2760=1 QD2 LEU 118 - H LEU 396 lone 9 97 - 9 - QD2 LEU 118 - H LEU 96 lone 8 97 - 9 - QD1 LEU 118 - H LEU 396 lone 5 63 - 8 - QD1 LEU 118 - H LEU 96 lone 5 63 - 7 - QG1 VAL 77 - H LEU 396 lone 3 100 - 3 - QG1 VAL 77 - H LEU 96 lone 3 100 - 3 - QD2 LEU 86 - H LEU 396 lone 3 93 - 3 - ?HB3 LEU 73 - H LEU 396 lone 3 100 - 3 - QD2 LEU 86 - H LEU 96 lone 3 93 - 3 - ?HB3 LEU 73 - H LEU 96 lone 3 100 - 3 - QG2 VAL 77 - H LEU 396 lone 3 87 - 3 - QG2 VAL 77 - H LEU 96 lone 2 87 - 3 - Peak 1188 from n15no.peaks (0.54, 6.93, 119.17 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + H LEU 396 OK 85 100 - 85 - 2.1/1189=18, 2.1/1185=14, 3314/4.6=10, 3353=10...(34) QD1 LEU 96 + H LEU 96 OK 81 100 - 81 - 4.8=48, 2.1/1189=17, 2.1/1185=12, 3.2/1186=7...(17) ?HB3 LEU 73 - H LEU 396 OK 24 76 - 32 - 1742/4.6=4, 905/3.8=4, 911/3.8=4, 915/3.0=4...(11) ?HB3 LEU 73 - H LEU 96 OK 23 76 - 30 - 905/3.8=3, 911/3.8=3, 915/3.0=3, 1742/4.8=3...(10) Peak 1189 from n15no.peaks (-0.08, 6.93, 119.17 ppm; 3.81 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 96 + H LEU 396 OK 88 99 - 89 - 2.1/1185=14, 2.1/1188=14, 3347=13, 3312/3.0=13...(38) QD2 LEU 96 + H LEU 96 OK 84 99 - 85 - 4.8=49, 2.1/1188=13, 2.1/1185=12, 3311/3.6=10...(24) Peak 1190 from n15no.peaks (4.75, 9.55, 117.56 ppm; 4.16 A): 2 out of 4 assignments used, quality = 0.76: HA PRO 97 + H GLU 399 OK 57 87 - 65 - 2.5/3444=10, 2.5/3445=7, 3434/3.5=7, 5.0/3440=7...(23) HA PRO 97 + H GLU 99 OK 46 87 - 53 - 6.5=26, 2.5/3444=11, 2.5/3445=8, 2.3/1191=4...(11) HA HIS 51 - H GLU 399 lone 3 76 - 4 - HA HIS 51 - H GLU 99 lone 2 76 - 3 - Peak 1191 from n15no.peaks (2.04, 9.55, 117.56 ppm; 3.26 A): 2 out of 22 assignments used, quality = 0.97: QB GLU 99 + H GLU 99 OK 92 98 - 94 - 3.4=91, 2.1/1192=8, 4.0/224=6, ~1411=4...(10) QB GLU 99 + H GLU 399 OK 58 98 - 59 - 3452=12, 2.5/2030=8, 2.1/3451=7, 4.0/224=5...(25) HB3 PRO 97 - H GLU 399 OK 41 100 - 41 - 2.3/1190=11, 3.8/3444=5, 3.8/3445=3, 5.0/3439=3...(15) HB3 PRO 97 - H GLU 99 OK 36 100 - 36 - 6.2=14, 2.3/1190=9, 3.8/3444=5, 3.8/3445=4...(8) HG3 GLN 101 - H GLU 399 OK 24 90 - 26 - 1.8/1192=5, 4.9/453=4, 4094/3.0=2, 4094/3.5=2...(9) HG3 GLN 101 - H GLU 99 OK 21 90 - 23 - 1.8/1192=4, 4.9/453=4, 4094/3.6=2, 4094/3.0=2...(6) HB2 GLN 101 - H GLU 399 OK 19 83 - 23 - 4.1/453=5, 2.9/1192=4, 3532/4.7=2, 415/3.0=2...(8) HB2 GLU 41 - H GLU 399 OK 16 92 - 18 - 2936=13, 415/3.0=1 HB2 GLU 41 - H GLU 99 OK 16 92 - 18 - 2936=13 HB2 GLN 101 - H GLU 99 OK 15 83 - 19 - 4.1/453=5, 2.9/1192=3, 3532/4.6=2, 415/3.0=1 HB2 GLU 125 - H GLU 399 lone 2 78 - 2 - HB2 GLU 125 - H GLU 99 lone 2 78 - 2 - QB GLU 54 - H GLU 399 lone 1 85 - 2 - HG LEU 68 - H GLU 99 lone 1 100 - 1 - QB GLU 54 - H GLU 99 lone 1 85 - 2 - HG LEU 68 - H GLU 399 lone 1 100 - 1 - QG PRO 38 - H GLU 399 lone 1 98 - 1 - QG PRO 38 - H GLU 99 lone 1 98 - 1 - HB2 GLU 113 - H GLU 399 lone 1 83 - 1 - HB2 GLU 113 - H GLU 99 lone 1 83 - 1 - HB2 GLU 81 - H GLU 399 lone 0 76 - 1 - HB2 GLU 81 - H GLU 99 lone 0 76 - 1 - Peak 1192 from n15no.peaks (2.36, 9.55, 117.56 ppm; 3.92 A): 4 out of 16 assignments used, quality = 0.91: QG GLU 99 + H GLU 99 OK 64 68 - 93 - 4.1=89, 2.1/1191=11, 4.3/224=8, 1411/3.0=8...(12) QG GLU 99 + H GLU 399 OK 42 68 - 61 - 2.1/3452=15, 3.4/2030=10, 3451=9, 4.3/224=7...(20) HG2 GLN 101 + H GLU 399 OK 37 97 - 38 - 4.9/453=6, 3518/6.5=4, 4095/3.5=3, 1.8/1191=3...(17) HG2 GLN 101 + H GLU 99 OK 32 97 - 33 - 4.9/453=6, 3518/6.5=4, 4095/3.6=3, 1.8/1191=3...(15) HB2 PRO 58 - H GLU 399 poor 6 60 - 11 - 2137/3.5=3, 2137/3.0=1 HB2 PRO 58 - H GLU 99 poor 6 60 - 10 - 2137/3.6=3, 2137/3.0=1 HG2 GLU 67 - H GLU 399 lone 3 97 - 3 - HG2 GLU 67 - H GLU 99 lone 3 97 - 3 - HG3 GLU 60 - H GLU 399 lone 2 97 - 3 - HG3 GLU 60 - H GLU 99 lone 2 97 - 3 - HG2 GLU 114 - H GLU 99 lone 1 68 - 1 - HG2 GLU 114 - H GLU 399 lone 1 68 - 1 - HG2 GLU 76 - H GLU 399 lone 1 76 - 1 - HG2 GLU 76 - H GLU 99 lone 1 76 - 1 - HG2 GLU 85 - H GLU 99 lone 1 68 - 1 - HG2 GLU 85 - H GLU 399 lone 0 68 - 1 - Peak 1193 from n15no.peaks (0.89, 9.55, 117.56 ppm; 5.19 A): 4 out of 24 assignments used, quality = 1.00: QG2 ILE 100 + H GLU 99 OK 82 98 - 84 - 6.6=49, 4.0/224=14, 4.3/453=12, 1617/6.4=10...(26) QG2 ILE 100 + H GLU 399 OK 77 98 - 78 - 4.3/453=12, 4.0/224=12, 5.6/3452=11, 6.1/2030=9...(32) QD1 ILE 100 + H GLU 99 OK 76 97 - 78 - 7.0=40, 4.9/224=12, 5.3/453=10, 2732/6.4=9...(24) QD1 ILE 100 + H GLU 399 OK 71 97 - 73 - 4.9/224=10, 5.3/453=10, 2732/5.8=9, 6.4/3452=9...(29) QQG VAL 104 - H GLU 399 OK 32 85 - 38 - 3578/3.5=5, 5.6/224=4, 3583/4.7=4, 3596/4.1=3...(14) QQG VAL 104 - H GLU 99 OK 30 85 - 36 - 3578/3.6=5, 5.6/224=4, 3583/4.6=4, 3596/3.9=3...(14) HB3 LEU 96 - H GLU 399 OK 28 60 - 47 - 6.0/1190=12, 7.9/3444=6, 7.7/3439=5, 7.9/3445=4...(19) HB3 LEU 96 - H GLU 99 OK 24 60 - 41 - 6.0/1190=10, 7.9/3444=6, 7.9/3445=5, 4.8/465=4...(15) QG1 VAL 88 - H GLU 399 OK 12 90 - 13 - 4.3/453=3, 2034/3.0=1 QG1 VAL 88 - H GLU 99 OK 12 90 - 13 - 4.3/453=3, 2034/3.0=1 QG2 VAL 77 - H GLU 399 lone 9 100 - 9 - 2777/4.4=2, 1735/5.8=1 QG2 VAL 77 - H GLU 99 lone 9 100 - 8 - 2777/4.1=2, 1735/6.4=1 QD1 LEU 122 - H GLU 399 lone 7 78 - 9 - 3994/4.7=3, 4005/5.8=1 QD1 LEU 122 - H GLU 99 lone 7 78 - 9 - 3994/4.6=3, 4005/6.4=1 QG1 VAL 77 - H GLU 399 lone 6 96 - 6 - QG1 VAL 77 - H GLU 99 lone 6 96 - 6 - QD2 LEU 86 - H GLU 399 lone 5 100 - 5 - QD2 LEU 86 - H GLU 99 lone 5 100 - 5 - ?HB3 LEU 73 - H GLU 399 lone 4 100 - 4 - ?HB3 LEU 73 - H GLU 99 lone 4 100 - 4 - QD2 LEU 122 - H GLU 399 lone 4 76 - 5 - QD2 LEU 122 - H GLU 99 lone 4 76 - 5 - QD2 LEU 118 - H GLU 99 lone 4 73 - 5 - QD2 LEU 118 - H GLU 399 lone 4 73 - 5 - Peak 1194 from n15no.peaks (2.37, 7.62, 112.44 ppm; 3.26 A): 2 out of 18 assignments used, quality = 0.97: HG2 GLN 101 + HE21 GLN 101 OK 91 100 - 91 - 3.4=86, 1.8/1196=8, 437/4.6=7, 3.9/475=7...(13) HG2 GLN 101 + HE21 GLN 401 OK 67 100 - 67 - 4107=8, 1203/1.7=8, 3.4/480=7, 1.8/4103=7...(28) HB2 PRO 98 - HE21 GLN 401 OK 12 63 - 19 - 2.3/476=3, ~478=2, 1.8/1197=2, 1203/1.7=2...(8) HB2 PRO 98 - HE21 GLN 101 OK 11 63 - 18 - 2.3/476=3, ~478=2, 1.8/1197=2, 1203/1.7=2...(7) QG GLN 105 - HE21 GLN 401 poor 10 60 - 16 - 4107=2, 1203/1.7=1, 2.3/480=1, ~1229=1 QG GLN 105 - HE21 GLN 101 poor 9 60 - 16 - 4107=1, 1203/1.7=1, ~1229=1, 2.3/480=1 HB2 PRO 58 - HE21 GLN 401 poor 8 78 - 10 - 7.2/1195=1 HB2 PRO 58 - HE21 GLN 101 poor 8 78 - 10 - 7.2/1195=2 HG2 GLU 67 - HE21 GLN 401 lone 6 100 - 6 - 2471/1.7=2 HG2 GLU 67 - HE21 GLN 101 lone 6 100 - 6 - 2471/1.7=2 HG3 GLU 60 - HE21 GLN 401 lone 3 89 - 3 - HG3 GLU 60 - HE21 GLN 101 lone 3 89 - 3 - HG2 GLU 114 - HE21 GLN 401 lone 3 85 - 3 - HG2 GLU 76 - HE21 GLN 401 lone 2 90 - 3 - HG2 GLU 114 - HE21 GLN 101 lone 2 85 - 3 - HG2 GLU 76 - HE21 GLN 101 lone 2 90 - 3 - HG2 GLU 85 - HE21 GLN 401 lone 1 85 - 1 - HG2 GLU 85 - HE21 GLN 101 lone 1 85 - 1 - Peak 1195 from n15no.peaks (2.50, 7.62, 112.44 ppm; 4.51 A): 0 out of 8 assignments used, low quality = 0.29: HG2 GLN 59 - HE21 GLN 101 OK 16 100 - 16 - 2222=3, 1.8/2218=3, 3.5/166=2, 4.6/481=2 HG2 GLN 59 - HE21 GLN 401 OK 15 100 - 15 - 2222=3, 1.8/2218=2, 3.5/166=2, 4.6/481=2...(6) QB GLU 90 - HE21 GLN 401 lone 3 60 - 6 - 5.5/1860=1, 6.8/426=1 QB GLU 90 - HE21 GLN 101 lone 3 60 - 5 - 5.5/1860=1, 6.8/426=1 HG3 GLN 64 - HE21 GLN 401 lone 3 87 - 3 - 3628=2 HG3 GLN 64 - HE21 GLN 101 lone 3 87 - 3 - 3628=2 HB3 CYS 69 - HE21 GLN 401 lone 2 99 - 2 - HB3 CYS 69 - HE21 GLN 101 lone 2 99 - 2 - Peak 1196 from n15no.peaks (2.06, 7.62, 112.44 ppm; 3.40 A): 4 out of 24 assignments used, quality = 1.00: HG3 GLN 101 + HE21 GLN 101 OK 95 97 - 99 - 3.4=97, 1.8/1194=14, 3.9/475=7, 2.9/1197=6...(13) HB2 GLN 101 + HE21 GLN 101 OK 70 99 - 70 - 4.6=41, 437/3.4=11, 3.0/475=9, 1.8/1197=8...(15) HG3 GLN 101 + HE21 GLN 401 OK 67 97 - 69 - 1.8/1194=10, 4103=8, 3.4/480=8, 4100/1.7=7...(29) HB2 GLN 101 + HE21 GLN 401 OK 65 99 - 66 - 3.0/475=9, 2.9/1194=8, 437/3.5=7, 1.8/1197=7...(27) QB GLU 99 - HE21 GLN 401 OK 21 87 - 24 - 2.5/476=3, 5.2/3436=2, ~478=2, 8.2/475=2...(11) QB GLU 99 - HE21 GLN 101 OK 19 87 - 22 - 2.5/476=3, 5.2/3436=2, ~478=2, 8.2/475=2...(9) HB3 PRO 97 - HE21 GLN 401 OK 12 60 - 21 - ~3518=4, 7.2/1202=3, 5.0/3436=2, 7.2/1201=2...(7) HB3 PRO 97 - HE21 GLN 101 OK 12 60 - 20 - ~3518=4, 7.2/1202=3, 5.0/3436=2, 7.2/1201=2...(7) HB3 PRO 58 - HE21 GLN 401 poor 10 97 - 10 - 7.2/1195=2, 1.8/1194=1, 4.1/481=1 HB3 PRO 58 - HE21 GLN 101 poor 10 97 - 10 - 7.2/1195=2, 1.8/1194=1, 4.1/481=1 HB2 GLU 125 - HE21 GLN 401 lone 5 100 - 5 - HB2 GLU 125 - HE21 GLN 101 lone 5 100 - 5 - HG LEU 68 - HE21 GLN 401 lone 2 73 - 3 - HG LEU 68 - HE21 GLN 101 lone 2 73 - 3 - QG PRO 126 - HE21 GLN 401 lone 2 100 - 2 - QG PRO 126 - HE21 GLN 101 lone 2 100 - 1 - HB2 GLU 41 - HE21 GLN 101 lone 1 96 - 1 - HB2 GLU 41 - HE21 GLN 401 lone 1 96 - 1 - QB PRO 75 - HE21 GLN 401 lone 1 71 - 2 - QB PRO 75 - HE21 GLN 101 lone 1 71 - 2 - QG PRO 38 - HE21 GLN 401 lone 1 87 - 1 - QG PRO 38 - HE21 GLN 101 lone 1 87 - 1 - HB3 PRO 38 - HE21 GLN 401 lone 1 90 - 1 - HB3 PRO 38 - HE21 GLN 101 lone 1 90 - 1 - Peak 1197 from n15no.peaks (1.97, 7.62, 112.44 ppm; 3.79 A): 3 out of 28 assignments used, quality = 0.92: HB3 GLN 101 + HE21 GLN 101 OK 73 87 - 84 - 4.6=57, 2.9/1194=13, 3.0/475=11, 2.9/1196=8...(17) HB3 GLN 101 + HE21 GLN 401 OK 63 87 - 73 - 3.0/475=11, 2.9/1194=9, 2.9/4103=8, 4099/3.5=7...(25) HB3 PRO 98 + HE21 GLN 401 OK 22 83 - 27 - 2.3/476=5, ~478=4, 5.4/476=2, 1.8/1194=2...(11) HB3 PRO 98 - HE21 GLN 101 OK 20 83 - 25 - 2.3/476=5, ~478=3, 1.8/1194=2, 5.4/476=2...(10) HB VAL 104 - HE21 GLN 401 OK 19 100 - 19 - ~3596=3, 3598/5.7=3, 4099/3.5=2, 1.9/1200=1...(6) HB VAL 104 - HE21 GLN 101 OK 17 100 - 17 - ~3596=3, 3598/5.8=3, 4099/3.4=2, 3.0/455=1...(7) HG LEU 93 - HE21 GLN 401 OK 13 63 - 21 - 3.0/1199=4, 5.4/431=2, 2.1/3291=2, 4.3/1865=2...(10) HG LEU 93 - HE21 GLN 101 OK 13 63 - 21 - 3.0/1199=4, 5.4/431=2, 2.1/3291=2, 4.3/1865=2...(10) HB2 ARG 103 - HE21 GLN 401 poor 7 65 - 11 - 8.4/475=2, 3.0/476=2, ~478=1 HB2 ARG 103 - HE21 GLN 101 poor 7 65 - 10 - 8.4/475=2, 3.0/476=2, ~478=1 QB ARG 123 - HE21 GLN 401 lone 4 100 - 4 - QB ARG 123 - HE21 GLN 101 lone 3 100 - 3 - QB GLU 76 - HE21 GLN 401 lone 3 78 - 4 - QB GLU 76 - HE21 GLN 101 lone 3 78 - 4 - QG PRO 75 - HE21 GLN 401 lone 2 87 - 3 - QG PRO 75 - HE21 GLN 101 lone 2 87 - 2 - QB ARG 70 - HE21 GLN 401 lone 2 97 - 2 - HB3 PRO 126 - HE21 GLN 401 lone 2 95 - 2 - HB3 PRO 126 - HE21 GLN 101 lone 2 95 - 2 - HB2 LEU 65 - HE21 GLN 401 lone 2 78 - 3 - QB ARG 70 - HE21 GLN 101 lone 2 97 - 2 - HB2 LEU 65 - HE21 GLN 101 lone 2 78 - 2 - HB2 PRO 109 - HE21 GLN 401 lone 1 78 - 2 - HB2 PRO 109 - HE21 GLN 101 lone 1 78 - 2 - HB2 GLU 53 - HE21 GLN 401 lone 1 100 - 1 - HB2 GLU 53 - HE21 GLN 101 lone 1 100 - 1 - HB3 GLU 81 - HE21 GLN 401 lone 0 60 - 1 - HB3 GLU 81 - HE21 GLN 101 lone 0 60 - 1 - Peak 1198 from n15no.peaks (1.56, 7.62, 112.44 ppm; 4.34 A): 4 out of 12 assignments used, quality = 0.97: HB2 LEU 96 + HE21 GLN 401 OK 68 93 - 73 - 3.2/1202=11, 3.2/1201=9, 1206/1.7=7, 3337/3.5=7...(30) HB2 LEU 96 + HE21 GLN 101 OK 67 93 - 72 - 3.2/1202=11, 3.2/1201=9, 1206/1.7=7, 3337/3.4=7...(29) HG12 ILE 100 + HE21 GLN 401 OK 46 85 - 55 - 1206/1.7=7, 4096/3.5=6, 4090/3.5=5, 7.2/475=5...(27) HG12 ILE 100 + HE21 GLN 101 OK 41 85 - 49 - 1206/1.7=6, 4096/3.4=5, 7.2/475=5, 4090/3.4=5...(20) HB3 LEU 122 - HE21 GLN 401 OK 14 97 - 14 - 1206/1.7=2, 3987=2, 4090/3.5=1, 4096/3.5=1 HB3 LEU 122 - HE21 GLN 101 OK 13 97 - 13 - 1206/1.7=2, 3987=1, 4090/3.4=1, 4096/3.4=1 QB ALA 63 - HE21 GLN 401 lone 6 98 - 6 - 6.3/1199=1 QB ALA 63 - HE21 GLN 101 lone 5 98 - 6 - 6.3/1199=1 QG ARG 74 - HE21 GLN 401 lone 5 63 - 8 - 6.6/1201=2 QG ARG 74 - HE21 GLN 101 lone 5 63 - 8 - 6.6/1201=2 ?HB3 LEU 73 - HE21 GLN 401 lone 0 54 - 1 - ?HB3 LEU 73 - HE21 GLN 101 lone 0 54 - 1 - Peak 1199 from n15no.peaks (1.39, 7.62, 112.44 ppm; 4.96 A): 6 out of 10 assignments used, quality = 0.69: HB3 LEU 93 + HE21 GLN 401 OK 26 71 - 37 - 4.6/431=5, 2.9/1865=4, ~1205=4, 6.2/455=4...(15) HB3 LEU 93 + HE21 GLN 101 OK 26 71 - 36 - 4.6/431=5, 2.9/1865=4, ~1205=4, 6.2/455=3...(15) QB ALA 115 + HE21 GLN 401 OK 16 97 - 16 - 1207/1.7=7, 3.7/481=2, 4.6/1658=1, 1679/1201=1 QB ALA 115 + HE21 GLN 101 OK 15 97 - 15 - 1207/1.7=7, 3.7/481=2, 4.6/1658=1, 1679/1201=1 HG LEU 62 + HE21 GLN 401 OK 11 100 - 11 - 1207/1.7=5 HG LEU 62 + HE21 GLN 101 OK 11 100 - 11 - 1207/1.7=5 HB3 LEU 45 - HE21 GLN 401 lone 9 100 - 9 - 1207/1.7=4 HB3 LEU 45 - HE21 GLN 101 lone 8 100 - 8 - 1207/1.7=4 ?HB3 LEU 73 - HE21 GLN 401 lone 2 77 - 2 - ?HB3 LEU 73 - HE21 GLN 101 lone 2 77 - 2 - Peak 1200 from n15no.peaks (0.90, 7.62, 112.44 ppm; 4.33 A): 6 out of 22 assignments used, quality = 0.99: QG2 ILE 100 + HE21 GLN 401 OK 64 100 - 64 - 5.9/475=8, 1675=6, 4.3/481=5, 3.2/1198=5...(33) QG2 ILE 100 + HE21 GLN 101 OK 59 100 - 59 - 8.8=12, 5.9/475=8, 4.3/481=5, 6.8/1194=5...(24) HB3 LEU 96 + HE21 GLN 401 OK 56 78 - 72 - 3.2/1202=11, 1.8/1198=10, 3.2/1201=9, ~1209=6...(29) HB3 LEU 96 + HE21 GLN 101 OK 56 78 - 71 - 3.2/1202=11, 1.8/1198=10, 3.2/1201=9, ~1209=6...(28) QD1 ILE 100 + HE21 GLN 401 OK 54 87 - 62 - 6.1/475=7, 2.1/1198=6, ~1206=5, 3.0/1675=5...(32) QD1 ILE 100 + HE21 GLN 101 OK 52 87 - 60 - 8.4=14, 6.1/475=7, 2.1/1198=5, 3.0/1675=5...(26) QQG VAL 104 - HE21 GLN 401 OK 24 68 - 35 - 3596/3.5=5, 3597/5.7=4, 1.9/1197=3, 4093/3.5=2...(18) QQG VAL 104 - HE21 GLN 101 OK 22 68 - 33 - 3596/3.4=5, 3597/5.8=4, 1.9/1197=3, 4093/3.4=2...(16) QG2 VAL 77 - HE21 GLN 401 OK 13 96 - 13 - 2777/3.5=5, ~2779=1 QG2 VAL 77 - HE21 GLN 101 OK 12 96 - 12 - 2777/3.4=4, ~2779=1 QG1 VAL 77 - HE21 GLN 401 OK 12 100 - 12 - ~2777=3, 2779/3.5=2 QG1 VAL 77 - HE21 GLN 101 OK 11 100 - 11 - ~2777=3, 2779/3.4=2 QG1 VAL 88 - HE21 GLN 401 lone 8 98 - 8 - 4.3/481=1, 2779/3.5=1 QG1 VAL 88 - HE21 GLN 101 lone 8 98 - 8 - 4.3/481=1, 2779/3.4=1 QD1 LEU 122 - HE21 GLN 401 poor 7 60 - 12 - 3.1/1198=2 QD1 LEU 122 - HE21 GLN 101 poor 7 60 - 11 - 3.1/1198=1 QD2 LEU 118 - HE21 GLN 101 lone 6 89 - 7 - QD2 LEU 118 - HE21 GLN 401 lone 6 89 - 7 - ?HB3 LEU 73 - HE21 GLN 401 lone 4 100 - 4 - ?HB3 LEU 73 - HE21 GLN 101 lone 4 100 - 4 - QD2 LEU 86 - HE21 GLN 401 lone 3 99 - 3 - QD2 LEU 86 - HE21 GLN 101 lone 3 99 - 3 - Peak 1201 from n15no.peaks (0.54, 7.62, 112.44 ppm; 4.86 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + HE21 GLN 401 OK 87 100 - 87 - 2.1/1202=17, 1209/1.7=12, 3331/5.7=12, 4092/3.5=11...(38) QD1 LEU 96 + HE21 GLN 101 OK 87 100 - 87 - 2.1/1202=17, 1209/1.7=12, 3331/5.8=12, 4092/3.4=11...(39) ?HB3 LEU 73 - HE21 GLN 401 OK 36 76 - 48 - 1209/1.7=7, 4092/3.5=7, 3503/3.5=6, 3513/4.6=5...(12) ?HB3 LEU 73 - HE21 GLN 101 OK 34 76 - 44 - 4092/3.4=7, 1209/1.7=6, 3503/3.4=6, 3513/4.6=5...(11) Peak 1202 from n15no.peaks (-0.09, 7.62, 112.44 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + HE21 GLN 401 OK 82 92 - 89 - 2.1/1201=15, 3505/3.5=12, 3502/5.7=11, ~1209=11...(42) QD2 LEU 96 + HE21 GLN 101 OK 82 92 - 89 - 2.1/1201=15, 3505/3.4=12, 3502/5.8=11, ~1209=11...(41) Peak 1203 from n15no.peaks (2.38, 6.71, 112.45 ppm; 3.53 A): 2 out of 20 assignments used, quality = 1.00: HG2 GLN 101 + HE22 GLN 101 OK 100 100 - 100 - 3.4=100 HG2 GLN 101 + HE22 GLN 401 OK 73 100 - 73 - 1194/1.7=11, 4106=9, 1.8/4100=8, 3.4/480=8...(30) HB2 PRO 98 - HE22 GLN 401 OK 18 78 - 23 - 2.3/478=4, ~3436=3, ~476=3, 1194/1.7=2...(9) HB2 PRO 98 - HE22 GLN 101 OK 17 78 - 22 - 2.3/478=4, ~3436=3, ~476=3, 1194/1.7=2...(9) QG GLN 105 - HE22 GLN 401 OK 14 76 - 18 - 2.3/636=2, 4106=2, ~1229=2, 1194/1.7=2...(8) QG GLN 105 - HE22 GLN 101 OK 13 76 - 18 - 2.3/636=2, ~1229=2, 4106=2, 1194/1.7=1...(8) HG2 GLU 67 - HE22 GLN 401 lone 9 100 - 9 - 2471=2, 1.8/2467=1, 1194/1.7=1 HG2 GLU 67 - HE22 GLN 101 lone 8 100 - 8 - 2471=2, 1.8/2467=1 HB2 PRO 58 - HE22 GLN 401 lone 7 90 - 8 - 1194/1.7=1 HB2 PRO 58 - HE22 GLN 101 lone 7 90 - 8 - 1194/1.7=1 HG2 GLU 114 - HE22 GLN 401 lone 4 95 - 4 - 6.3/1207=2 HG2 GLU 114 - HE22 GLN 101 lone 3 95 - 4 - 6.3/1207=1 HG2 GLU 76 - HE22 GLN 401 lone 3 97 - 3 - HG2 GLU 76 - HE22 GLN 101 lone 3 97 - 3 - HG3 GLU 60 - HE22 GLN 401 lone 2 76 - 2 - HG3 GLU 60 - HE22 GLN 101 lone 2 76 - 2 - HG2 GLU 85 - HE22 GLN 401 lone 1 95 - 1 - HG2 GLU 85 - HE22 GLN 101 lone 1 95 - 1 - HG2 GLU 60 - HE22 GLN 401 lone 1 60 - 1 - HG2 GLU 60 - HE22 GLN 101 lone 1 60 - 1 - Peak 1204 from n15no.peaks (2.04, 6.71, 112.45 ppm; 3.72 A): 4 out of 22 assignments used, quality = 1.00: HG3 GLN 101 + HE22 GLN 101 OK 98 98 - 100 - 3.4=100 HB2 GLN 101 + HE22 GLN 101 OK 77 95 - 82 - 4.6=54, 437/3.4=13, 3.0/477=9, 1.8/1205=8...(18) HG3 GLN 101 + HE22 GLN 401 OK 74 98 - 76 - 4100=10, 1.8/1203=10, 4103/1.7=9, 3.4/480=9...(29) HB2 GLN 101 + HE22 GLN 401 OK 69 95 - 73 - 3.0/477=9, 437/3.5=8, 2.9/4100=8, 2.9/1203=8...(30) QB GLU 99 - HE22 GLN 401 OK 27 100 - 27 - 2.5/478=4, ~476=3, 5.2/478=3, 8.2/477=2...(13) QB GLU 99 - HE22 GLN 101 OK 24 100 - 24 - 2.5/478=3, ~476=2, 5.2/478=2, 8.2/477=2...(12) HB3 PRO 97 - HE22 GLN 401 OK 20 98 - 20 - ~3518=5, 5.0/478=3, 7.2/1209=2, 6.6/1206=2...(8) HB3 PRO 97 - HE22 GLN 101 OK 19 98 - 20 - ~3518=4, 5.0/478=2, 7.2/1209=2, 6.6/1206=2...(8) HB2 GLU 125 - HE22 GLN 401 lone 5 92 - 5 - HB2 GLU 125 - HE22 GLN 101 lone 5 92 - 5 - HG LEU 68 - HE22 GLN 401 lone 3 100 - 3 - HG LEU 68 - HE22 GLN 101 lone 3 100 - 3 - HB2 GLU 41 - HE22 GLN 101 lone 2 99 - 2 - HB2 GLU 113 - HE22 GLN 401 lone 2 65 - 2 - 7.6/1207=1 QG PRO 38 - HE22 GLN 401 lone 2 100 - 2 - HB2 GLU 113 - HE22 GLN 101 lone 2 65 - 2 - 7.6/1207=1 QG PRO 38 - HE22 GLN 101 lone 1 100 - 1 - HB2 GLU 41 - HE22 GLN 401 lone 1 99 - 1 - QG PRO 126 - HE22 GLN 401 lone 1 73 - 2 - QG PRO 126 - HE22 GLN 101 lone 1 73 - 2 - QB GLU 54 - HE22 GLN 101 lone 0 68 - 1 - QB GLU 54 - HE22 GLN 401 lone 0 68 - 1 - Peak 1205 from n15no.peaks (1.93, 6.71, 112.45 ppm; 4.34 A): 2 out of 24 assignments used, quality = 0.96: HB3 GLN 101 + HE22 GLN 101 OK 86 90 - 96 - 4.6=85, 3.0/477=13, ~475=10, ~437=10...(21) HB3 GLN 101 + HE22 GLN 401 OK 74 90 - 82 - 3.0/477=12, 2.9/4100=11, ~475=10, 2.9/1203=10...(30) HB2 LEU 93 - HE22 GLN 401 OK 34 100 - 34 - 6.2/3302=5, 6.2/3306=5, ~1199=5, 4.6/433=5...(14) HB2 LEU 93 - HE22 GLN 101 OK 34 100 - 34 - 6.2/3302=5, 6.2/3306=5, 4.6/433=5, ~1199=5...(14) HB3 ARG 103 - HE22 GLN 101 OK 11 87 - 13 - 8.4/477=3, 3.0/478=2, ~476=2, 1214/7.1=1 HB3 ARG 103 - HE22 GLN 401 OK 11 87 - 12 - 8.4/477=3, 3.0/478=3, ~476=2 HG LEU 122 - HE22 GLN 401 OK 11 100 - 11 - 3.0/1206=1, ~1198=1, 3988/1.7=1 HG LEU 122 - HE22 GLN 101 OK 10 100 - 10 - 3.0/1206=1, ~1198=1, 3988/1.7=1 HB3 GLU 125 - HE22 GLN 401 lone 7 100 - 7 - HB3 GLU 125 - HE22 GLN 101 lone 7 100 - 7 - HB2 ARG 74 - HE22 GLN 401 lone 5 95 - 5 - 7.5/1209=1 HB2 ARG 74 - HE22 GLN 101 lone 5 95 - 5 - 7.5/1209=1 HG LEU 118 - HE22 GLN 101 lone 5 100 - 4 - HG LEU 118 - HE22 GLN 401 lone 4 100 - 4 - HB3 GLU 113 - HE22 GLN 401 lone 3 90 - 3 - 7.6/1207=2 QB ARG 46 - HE22 GLN 401 lone 3 97 - 3 - 6.2/1207=2 HB3 GLU 113 - HE22 GLN 101 lone 3 90 - 3 - 7.6/1207=2 QB ARG 46 - HE22 GLN 101 lone 3 97 - 3 - 6.2/1207=1 HB2 LEU 65 - HE22 GLN 401 lone 3 96 - 3 - HB2 LEU 65 - HE22 GLN 101 lone 3 96 - 3 - HB3 PRO 112 - HE22 GLN 401 lone 2 68 - 3 - HB3 PRO 112 - HE22 GLN 101 lone 2 68 - 3 - HB3 GLU 81 - HE22 GLN 401 lone 1 100 - 1 - HB3 GLU 81 - HE22 GLN 101 lone 1 100 - 1 - Peak 1206 from n15no.peaks (1.56, 6.71, 112.45 ppm; 4.64 A): 4 out of 14 assignments used, quality = 0.97: HB2 LEU 96 + HE22 GLN 401 OK 61 81 - 76 - 1198/1.7=11, ~1202=10, 3.2/1209=9, ~1201=8...(31) HB2 LEU 96 + HE22 GLN 101 OK 61 81 - 75 - 1198/1.7=10, ~1202=10, 3.2/1209=9, ~1201=8...(30) HG12 ILE 100 + HE22 GLN 401 OK 57 96 - 59 - 1198/1.7=7, 4096/3.5=7, 4090/3.5=6, 7.2/477=6...(27) HG12 ILE 100 + HE22 GLN 101 OK 50 96 - 52 - 1198/1.7=6, 4096/3.4=6, 7.2/477=6, 4090/3.4=6...(20) HB3 LEU 122 - HE22 GLN 401 OK 14 100 - 14 - 1198/1.7=2, 4096/3.5=2, 4090/3.5=2, 3.0/1205=1 HB3 LEU 122 - HE22 GLN 101 OK 13 100 - 13 - 1198/1.7=2, 4096/3.4=2, 4090/3.4=2, 3.0/1205=1 QG ARG 74 - HE22 GLN 401 lone 8 81 - 9 - 6.6/1209=2 QG ARG 74 - HE22 GLN 101 lone 7 81 - 9 - 6.6/1209=2 QB ALA 63 - HE22 GLN 401 lone 6 90 - 6 - 6.3/1207=2 QB ALA 63 - HE22 GLN 101 lone 5 90 - 6 - 6.3/1207=2 QG ARG 66 - HE22 GLN 401 lone 4 68 - 6 - QG ARG 66 - HE22 GLN 101 lone 4 68 - 6 - ?HB3 LEU 73 - HE22 GLN 401 lone 1 53 - 1 - ?HB3 LEU 73 - HE22 GLN 101 lone 1 53 - 1 - Peak 1207 from n15no.peaks (1.40, 6.71, 112.45 ppm; 5.45 A): 0 out of 8 assignments used, low quality = 0.24: QB ALA 115 - HE22 GLN 401 OK 13 100 - 13 - 1199/1.7=6, 3.7/482=2 QB ALA 115 - HE22 GLN 101 OK 12 100 - 12 - 1199/1.7=5, 3.7/482=2 HG LEU 62 - HE22 GLN 401 lone 9 99 - 9 - 1199/1.7=4 HG LEU 62 - HE22 GLN 101 lone 9 99 - 9 - 1199/1.7=4 HB3 LEU 45 - HE22 GLN 401 lone 8 97 - 8 - 1199/1.7=3 HB3 LEU 45 - HE22 GLN 101 lone 7 97 - 7 - 1199/1.7=3 ?HB3 LEU 73 - HE22 GLN 401 lone 1 77 - 2 - ?HB3 LEU 73 - HE22 GLN 101 lone 1 77 - 2 - Peak 1208 from n15no.peaks (0.90, 6.71, 112.45 ppm; 4.92 A): 6 out of 20 assignments used, quality = 1.00: HB3 LEU 96 + HE22 GLN 401 OK 74 90 - 82 - ~1202=11, 3.2/1209=10, 1.8/1206=9, ~1198=9...(31) HB3 LEU 96 + HE22 GLN 101 OK 73 90 - 81 - ~1202=11, 3.2/1209=10, 1.8/1206=9, ~1198=9...(30) QG2 ILE 100 + HE22 GLN 401 OK 69 100 - 69 - 5.9/477=9, 1675/1.7=8, 3.2/1206=7, 4.3/482=6...(31) QG2 ILE 100 + HE22 GLN 101 OK 66 100 - 66 - 8.8=17, 5.9/477=9, 1675/1.7=8, 4.3/482=6...(24) QD1 ILE 100 + HE22 GLN 401 OK 50 73 - 68 - 6.1/477=9, 2.1/1206=8, ~1198=6, ~1675=5...(32) QD1 ILE 100 + HE22 GLN 101 OK 49 73 - 67 - 8.4=20, 6.1/477=9, 2.1/1206=7, ~1198=5...(26) QG1 VAL 77 - HE22 GLN 401 OK 14 100 - 14 - ~2777=4, 2779/3.5=2, 1200/1.7=1 QG2 VAL 77 - HE22 GLN 401 OK 13 87 - 15 - 2777/3.5=5, ~2779=1, 1200/1.7=1 QG1 VAL 77 - HE22 GLN 101 OK 13 100 - 13 - ~2777=3, 2779/3.4=2, 1200/1.7=1 QG2 VAL 77 - HE22 GLN 101 OK 12 87 - 14 - 2777/3.4=5, ~2779=1, 1200/1.7=1 QG1 VAL 88 - HE22 GLN 401 lone 9 100 - 9 - 4.3/482=1, 2779/3.5=1 QG1 VAL 88 - HE22 GLN 101 lone 8 100 - 8 - 4.3/482=1, 2779/3.4=1 QD2 LEU 118 - HE22 GLN 101 lone 7 97 - 7 - QD2 LEU 118 - HE22 GLN 401 lone 7 97 - 7 - ?HB3 LEU 73 - HE22 GLN 401 lone 5 100 - 4 - ?HB3 LEU 73 - HE22 GLN 101 lone 4 100 - 4 - QD1 LEU 118 - HE22 GLN 101 lone 4 63 - 6 - QD1 LEU 118 - HE22 GLN 401 lone 4 63 - 6 - QD2 LEU 86 - HE22 GLN 401 lone 3 93 - 4 - QD2 LEU 86 - HE22 GLN 101 lone 3 93 - 3 - Peak 1209 from n15no.peaks (0.55, 6.71, 112.45 ppm; 5.28 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + HE22 GLN 401 OK 89 99 - 90 - 1201/1.7=16, ~1202=15, 3331/5.7=14, 4092/3.5=13...(40) QD1 LEU 96 + HE22 GLN 101 OK 89 99 - 90 - 1201/1.7=16, ~1202=15, 3331/5.8=14, 4092/3.4=13...(38) ?HB3 LEU 73 - HE22 GLN 401 OK 37 77 - 49 - 1201/1.7=7, 4092/3.5=7, 3503/3.5=6, 3513/4.6=6...(12) ?HB3 LEU 73 - HE22 GLN 101 OK 35 77 - 45 - 4092/3.4=7, 1201/1.7=7, 3503/3.4=6, 3513/4.6=6...(11) Peak 1210 from n15no.peaks (1.46, 8.08, 118.45 ppm; 2.90 A): 2 out of 12 assignments used, quality = 0.97: QB ALA 102 + H ALA 102 OK 95 97 - 98 - 2.9=97, 3.7/458=4, 4091/5.1=3, 5.8/3533=2...(9) QB ALA 102 + H ALA 402 OK 44 97 - 46 - 1795=11, 2.1/1593=5, 439/3.0=5, 4.8/485=3...(20) HB3 LEU 118 - H ALA 402 lone 4 97 - 4 - HB3 LEU 118 - H ALA 102 lone 4 97 - 4 - QB ALA 42 - H ALA 402 lone 3 95 - 3 - QB ALA 42 - H ALA 102 lone 3 95 - 3 - QB ALA 55 - H ALA 102 lone 1 76 - 2 - QB ALA 55 - H ALA 402 lone 1 76 - 2 - HG3 ARG 78 - H ALA 402 lone 1 76 - 1 - HG3 ARG 78 - H ALA 102 lone 1 76 - 1 - ?HB3 LEU 73 - H ALA 102 lone 1 69 - 1 - ?HB3 LEU 73 - H ALA 402 lone 1 69 - 1 - Peak 1211 from n15no.peaks (0.88, 8.08, 118.45 ppm; 4.03 A): 6 out of 20 assignments used, quality = 0.99: QQG VAL 104 + H ALA 102 OK 58 96 - 60 - 7.7=14, 3593/2.9=12, 3597/3.6=10, 1586/2.9=6...(21) QD1 ILE 100 + H ALA 402 OK 56 100 - 57 - 5.3/467=6, 6.1/485=5, 3489/4.6=5, 4.2/3497=5...(24) QG2 ILE 100 + H ALA 102 OK 56 90 - 62 - 7.2=18, 4.3/467=8, 6.5/1210=7, 3.2/3497=6...(22) QG2 ILE 100 + H ALA 402 OK 54 90 - 60 - 4.3/467=8, 4.0/458=6, 5.9/485=5, 3.2/3497=5...(31) QD1 ILE 100 + H ALA 102 OK 53 100 - 54 - 7.8=14, 5.3/467=6, 4.2/3497=5, 3501/3.6=4...(16) QQG VAL 104 + H ALA 402 OK 53 96 - 56 - 3593/2.9=11, 3597/3.6=10, 1586/3.0=5, 3596/5.0=4...(25) QD1 LEU 122 - H ALA 402 OK 15 92 - 17 - 3994/4.6=3, ~4017=2, 4007/7.7=1, 1586/3.0=1 QD1 LEU 122 - H ALA 102 OK 15 92 - 16 - 3994/4.6=3, ~4017=2, 4007/7.7=1, 1586/2.9=1 QD2 LEU 122 - H ALA 402 OK 10 90 - 12 - ~4017=2, 2.1/1214=1 QD2 LEU 122 - H ALA 102 OK 10 90 - 11 - ~4017=2, 2.1/1214=1 QG2 VAL 77 - H ALA 402 lone 9 100 - 9 - 2777/5.0=3 QG2 VAL 77 - H ALA 102 lone 9 100 - 9 - 2777/5.1=3 QD2 LEU 86 - H ALA 402 lone 7 99 - 7 - QD2 LEU 86 - H ALA 102 lone 7 99 - 7 - ?HB3 LEU 73 - H ALA 402 lone 6 100 - 5 - ?HB3 LEU 73 - H ALA 102 lone 5 100 - 5 - QG1 VAL 88 - H ALA 402 lone 5 76 - 7 - 4.3/457=2 QG1 VAL 88 - H ALA 102 lone 5 76 - 7 - 4.3/457=1 QG1 VAL 77 - H ALA 402 lone 5 85 - 6 - QG1 VAL 77 - H ALA 102 lone 5 85 - 5 - Peak 1212 from n15no.peaks (0.55, 8.08, 118.45 ppm; 5.17 A): 3 out of 4 assignments used, quality = 0.96: QD1 LEU 96 + H ALA 402 OK 73 93 - 78 - 3331/3.6=20, 4092/5.0=10, 3513/4.3=10, 3506/4.3=9...(27) QD1 LEU 96 + H ALA 102 OK 71 93 - 77 - 3331/3.6=20, 4092/5.1=9, 3513/4.6=9, 3506/4.6=9...(27) ?HB3 LEU 73 + H ALA 402 OK 43 78 - 55 - 3500/3.6=7, 4092/5.0=6, 3513/4.3=6, 3506/4.3=6...(20) ?HB3 LEU 73 - H ALA 102 OK 41 78 - 53 - 3500/3.6=7, 4092/5.1=6, 3513/4.6=6, 1140/4.5=5...(20) Peak 1213 from n15no.peaks (2.06, 8.08, 118.45 ppm; 3.23 A): 4 out of 22 assignments used, quality = 0.97: HG3 GLN 101 + H ALA 102 OK 62 100 - 62 - 5.1=25, 4089/3.6=10, 2.9/3533=8, 2.9/3530=7...(16) HB2 GLN 101 + H ALA 102 OK 62 100 - 62 - 4.6=34, 1.8/3530=9, 2.9/4104=6, 4.1/467=6...(12) HG3 GLN 101 + H ALA 402 OK 58 100 - 59 - 4089/3.6=8, 2.9/3533=6, 2.9/3530=6, 4104=6...(22) HB2 GLN 101 + H ALA 402 OK 55 100 - 55 - 3533=8, 1.8/1214=7, 3.0/485=7, 435/3.6=7...(19) QB GLU 99 - H ALA 402 OK 29 97 - 30 - 2.5/2033=5, 4.0/458=4, 5.2/3437=3, 5.2/3497=2...(14) QB GLU 99 - H ALA 102 OK 26 97 - 27 - 2.5/2033=4, 4.0/458=3, 5.2/3437=3, 5.2/3497=2...(12) HB3 PRO 97 - H ALA 402 OK 14 78 - 18 - 2.3/483=8, 5.0/3437=3, 6.4/2033=2, 7.2/1212=1 HB3 PRO 97 - H ALA 102 OK 14 78 - 17 - 2.3/483=8, 5.0/3437=3, 6.4/2033=1, 7.2/1212=1 HB2 GLU 125 - H ALA 402 lone 5 100 - 5 - 435/3.6=1 HB2 GLU 125 - H ALA 102 lone 5 100 - 5 - 435/3.6=1 QG PRO 38 - H ALA 402 lone 4 97 - 4 - 1526/2.9=2 QG PRO 38 - H ALA 102 lone 4 97 - 4 - 1526/2.9=1 HB3 PRO 58 - H ALA 402 lone 3 87 - 4 - HB3 PRO 58 - H ALA 102 lone 3 87 - 4 - HB2 GLU 41 - H ALA 402 lone 2 100 - 2 - HB2 GLU 41 - H ALA 102 lone 2 100 - 2 - HB3 PRO 38 - H ALA 402 lone 2 76 - 3 - ~1517=1 HB3 PRO 38 - H ALA 102 lone 2 76 - 3 - ~1517=1 HG LEU 68 - H ALA 402 lone 2 89 - 2 - HG LEU 68 - H ALA 102 lone 2 89 - 2 - QG PRO 126 - H ALA 402 lone 2 97 - 2 - QG PRO 126 - H ALA 102 lone 1 97 - 2 - Peak 1214 from n15no.peaks (1.94, 8.08, 118.45 ppm; 3.43 A): 6 out of 24 assignments used, quality = 0.94: HB3 GLN 101 + H ALA 102 OK 67 97 - 69 - 4.6=41, 1.8/3533=11, 2.9/4104=7, 4.1/467=7...(16) HB3 GLN 101 + H ALA 402 OK 59 97 - 61 - 3530=9, 1.8/3533=9, 3.0/485=8, 3516/3.6=8...(22) HB3 ARG 103 + H ALA 102 OK 24 73 - 33 - 6.3=16, 5.5/1210=7, 4.0/458=5, ~3558=3...(6) HB VAL 104 + H ALA 102 OK 16 71 - 23 - ~3593=5, 1.9/1211=4, 8.2/1210=3, 3598/3.6=3...(8) HB VAL 104 + H ALA 402 OK 16 71 - 22 - ~3593=5, 1.9/1211=3, 3598/3.6=3, ~1586=2...(6) HB3 ARG 103 + H ALA 402 OK 14 73 - 19 - 4.0/458=4, 5.5/1210=3, 5.7/1593=3, ~3558=2...(7) HG LEU 122 - H ALA 402 lone 8 99 - 8 - 4017/2.9=2 HG LEU 122 - H ALA 102 lone 8 99 - 8 - 4017/2.9=2 HB2 ARG 74 - H ALA 402 lone 5 85 - 6 - 3.0/2670=1, ~1589=1 HB2 ARG 74 - H ALA 102 lone 5 85 - 6 - 3.0/2670=1, ~1589=1 HB3 GLU 125 - H ALA 402 lone 5 100 - 5 - HB3 GLU 125 - H ALA 102 lone 5 100 - 5 - HG LEU 118 - H ALA 402 lone 5 99 - 5 - HG LEU 118 - H ALA 102 lone 5 99 - 5 - HB2 LEU 93 - H ALA 402 lone 3 97 - 3 - HB2 LEU 93 - H ALA 102 lone 3 97 - 3 - HB2 LEU 65 - H ALA 402 lone 1 99 - 1 - HB2 LEU 65 - H ALA 102 lone 1 99 - 1 - QB ARG 46 - H ALA 402 lone 1 90 - 1 - QB ARG 46 - H ALA 102 lone 1 90 - 1 - HB3 GLU 113 - H ALA 402 lone 1 78 - 1 - HB3 GLU 113 - H ALA 102 lone 1 78 - 1 - HB3 GLU 81 - H ALA 402 lone 1 100 - 1 - HB3 GLU 81 - H ALA 102 lone 1 100 - 1 - Peak 1215 from n15no.peaks (2.39, 8.58, 118.94 ppm; 3.35 A): 10 out of 20 assignments used, quality = 0.95: QG GLN 105 + H GLN 105 OK 64 98 - 66 - 4.2=49, 2.1/1216=11, 460/3.0=11, 5.4/1219=4...(9) QG GLN 105 + H GLN 405 OK 44 98 - 46 - 2.1/3603=8, 3605=7, 3.3/3602=5, 460/2.9=5...(18) HG2 GLN 101 + H GLN 405 OK 23 89 - 26 - 3.9/516=5, 3596/3.5=3, 5.9/1218=3, 3605=3 HB2 PRO 98 + H GLN 405 OK 21 99 - 22 - 1.8/1217=3, 2.3/513=3, 2.3/1216=2, 3596/3.5=1...(7) HG2 GLN 101 + H GLN 105 OK 20 89 - 23 - 3.9/516=5, 3596/3.6=3, 5.9/1218=3, 3605=3 HB2 PRO 98 + H GLN 105 OK 16 99 - 17 - 2.3/513=2, 1.8/1217=2, 2.3/1216=1, 3596/3.6=1...(6) HB2 PRO 58 + H GLN 405 OK 12 100 - 11 - 460/2.9=1 HG2 GLU 60 + H GLN 405 OK 11 92 - 12 - 2245=2, 3.0/2251=2, 1.8/2239=2 HB2 PRO 58 + H GLN 105 OK 11 100 - 11 - 460/3.0=1, 463/3.2=1 HG2 GLU 60 + H GLN 105 OK 10 92 - 11 - 2245=2, 3.0/2251=2, 1.8/2239=2 HG2 GLU 114 - H GLN 405 lone 6 100 - 6 - HG2 GLU 114 - H GLN 105 lone 5 100 - 5 - HG2 GLU 67 - H GLN 405 lone 5 89 - 5 - HG2 GLU 67 - H GLN 105 lone 5 89 - 5 - HG2 GLU 76 - H GLN 405 lone 3 100 - 3 - HG2 GLU 85 - H GLN 405 lone 3 100 - 3 - HG2 GLU 85 - H GLN 105 lone 3 100 - 3 - HG2 GLU 76 - H GLN 105 lone 3 100 - 3 - HG2 GLU 81 - H GLN 405 lone 1 68 - 1 - HG2 GLU 81 - H GLN 105 lone 1 68 - 1 - Peak 1216 from n15no.peaks (2.10, 8.58, 118.94 ppm; 2.86 A): 6 out of 32 assignments used, quality = 0.91: QB GLN 105 + H GLN 105 OK 77 100 - 77 - 3.2=70, 2.1/3605=6, ~460=4, 4.6/1219=3...(8) QB GLN 105 + H GLN 405 OK 41 100 - 41 - 3603=8, 2.5/3602=5, 2.1/3605=4, 459/2.9=4...(19) HG3 PRO 98 + H GLN 405 OK 12 100 - 12 - 2.3/1217=2, 2.3/1215=2, 3.8/513=1, 3595/3.5=1 HG2 PRO 109 + H GLN 405 OK 11 99 - 11 - 2.3/4085=3, 2.3/516=3, 3595/3.5=1 QB GLN 59 + H GLN 105 OK 11 96 - 11 - 2212=2, 2.5/2220=1, 2.5/2210=1 QB GLN 59 + H GLN 405 OK 10 96 - 11 - 2212=2, 2.5/2220=1, 2.5/2210=1 HG3 PRO 98 - H GLN 105 lone 10 100 - 10 - 2.3/1217=1, 2.3/1215=1, 3.8/513=1 HG2 PRO 109 - H GLN 105 lone 10 99 - 10 - 2.3/4085=3, 2.3/516=2 HG3 PRO 97 - H GLN 405 lone 9 100 - 9 - 6.5/1220=2 HG3 PRO 97 - H GLN 105 lone 7 100 - 7 - 6.5/1220=1 HB2 PRO 112 - H GLN 405 lone 6 100 - 6 - HB2 PRO 112 - H GLN 105 lone 6 100 - 6 - HB2 GLU 60 - H GLN 405 lone 5 63 - 8 - 1.8/1217=2, 3.0/2245=1 HB3 PRO 58 - H GLN 405 lone 5 76 - 7 - 1.8/1215=1 HB2 GLU 60 - H GLN 105 lone 5 63 - 8 - 1.8/2251=2, 3.0/2245=1 HB3 PRO 58 - H GLN 105 lone 5 76 - 6 - 1.8/1215=1 QB GLU 114 - H GLN 405 lone 4 90 - 4 - QB GLU 67 - H GLN 405 lone 4 73 - 5 - QB PRO 75 - H GLN 405 lone 4 98 - 4 - QB GLU 114 - H GLN 105 lone 4 90 - 4 - QB GLU 67 - H GLN 105 lone 3 73 - 5 - QB PRO 75 - H GLN 105 lone 3 98 - 3 - HB2 LEU 118 - H GLN 405 lone 3 76 - 4 - HB2 LEU 118 - H GLN 105 lone 2 76 - 3 - HG3 PRO 40 - H GLN 405 lone 2 95 - 2 - HG3 PRO 40 - H GLN 105 lone 2 95 - 2 - HB3 PRO 38 - H GLN 105 lone 1 87 - 2 - HB3 PRO 38 - H GLN 405 lone 1 87 - 2 - QB GLU 85 - H GLN 405 lone 1 71 - 2 - QB GLU 85 - H GLN 105 lone 1 71 - 1 - QG PRO 126 - H GLN 405 lone 1 57 - 2 - QG PRO 126 - H GLN 105 lone 1 57 - 1 - Peak 1217 from n15no.peaks (2.00, 8.58, 118.94 ppm; 3.26 A): 8 out of 30 assignments used, quality = 0.82: HB2 ARG 103 + H GLN 105 OK 37 99 - 37 - 6.3=14, 4.3/494=5, 4.8/1219=4, 448/8.5=4...(10) HB2 ARG 103 + H GLN 405 OK 31 99 - 32 - 4.3/494=5, 4.8/3581=3, 5.5/1218=3, 4.0/495=3...(11) HB3 PRO 98 + H GLN 405 OK 17 93 - 18 - 2.3/513=3, 1.8/1215=3, 2.3/1216=2, ~3578=1 HB2 PRO 109 + H GLN 405 OK 15 96 - 16 - 4085=4, 3.0/516=3, 2.3/1216=1, ~3597=1 HB2 PRO 109 + H GLN 105 OK 13 96 - 14 - 4085=4, 3.0/516=3, 2.3/1216=1 HB3 PRO 98 + H GLN 105 OK 13 93 - 14 - 2.3/513=2, 1.8/1215=2, 2.3/1216=1 HB3 GLU 60 + H GLN 405 OK 12 100 - 12 - 2251=3, 3.0/2245=1, 3.0/2239=1, 4.2/174=1 HB3 GLU 60 + H GLN 105 OK 12 100 - 12 - 2251=3, 3.0/2245=1, 3.0/2239=1, 4.2/174=1 HG LEU 93 - H GLN 405 lone 10 99 - 10 - 2.1/3295=3, 2.1/3301=2 HG LEU 93 - H GLN 105 lone 9 99 - 10 - 2.1/3295=3, 2.1/3301=2 QB ARG 70 - H GLN 405 lone 5 73 - 7 - 3.3/494=2 QB ARG 70 - H GLN 105 lone 4 73 - 6 - 3.3/494=2 QG PRO 75 - H GLN 405 lone 4 90 - 4 - QG PRO 75 - H GLN 105 lone 4 90 - 4 - QB GLU 76 - H GLN 405 lone 3 96 - 3 - HB3 PRO 126 - H GLN 405 lone 2 81 - 3 - HB3 PRO 126 - H GLN 105 lone 2 81 - 3 - QB GLU 76 - H GLN 105 lone 2 96 - 2 - HB2 GLU 113 - H GLN 405 lone 2 93 - 2 - HB2 GLU 113 - H GLN 105 lone 2 93 - 2 - QB GLN 82 - H GLN 405 lone 2 100 - 2 - QB GLN 82 - H GLN 105 lone 2 100 - 2 - QB ARG 123 - H GLN 405 lone 1 60 - 2 - QB GLU 54 - H GLN 105 lone 1 92 - 1 - QB GLU 54 - H GLN 405 lone 1 92 - 1 - HB2 GLU 81 - H GLN 405 lone 1 97 - 1 - HB2 GLU 81 - H GLN 105 lone 1 97 - 1 - QB ARG 123 - H GLN 105 lone 1 60 - 1 - HB2 GLU 53 - H GLN 405 lone 1 60 - 1 - HB2 GLU 53 - H GLN 105 lone 1 60 - 1 - Peak 1218 from n15no.peaks (1.44, 8.58, 118.94 ppm; 4.46 A): 2 out of 8 assignments used, quality = 0.85: QB ALA 102 + H GLN 105 OK 62 97 - 64 - 8.5=14, 2.1/1594=12, 3593/3.6=12, 4.8/516=7...(20) QB ALA 102 + H GLN 405 OK 60 97 - 62 - 2.1/1594=12, 3593/3.5=11, 4.8/516=7, 3.7/495=6...(24) QB ALA 55 - H GLN 105 lone 9 100 - 9 - 5.5/1776=1 QB ALA 55 - H GLN 405 lone 9 100 - 9 - 5.5/1776=1 QB ALA 42 - H GLN 405 lone 6 99 - 6 - QB ALA 42 - H GLN 105 lone 6 99 - 6 - ?HB3 LEU 73 - H GLN 405 lone 2 72 - 3 - ?HB3 LEU 73 - H GLN 105 lone 2 72 - 3 - Peak 1219 from n15no.peaks (0.88, 8.58, 118.94 ppm; 3.28 A): 2 out of 18 assignments used, quality = 0.95: QQG VAL 104 + H GLN 105 OK 88 100 - 88 - 3.6=79, 2.9/494=9, 3601/3.0=9, 1.9/3577=8...(13) QQG VAL 104 + H GLN 405 OK 59 100 - 59 - 3581=8, 2.9/494=8, 3601/2.9=5, 2.3/515=5...(28) QD1 ILE 100 - H GLN 405 OK 18 100 - 18 - 6.1/516=2, 452/3.6=2, 4.9/495=2, 8.0/1218=1...(6) QG2 ILE 100 - H GLN 405 OK 17 76 - 23 - 5.9/516=3, 6.5/1218=2, 4.0/495=2, 1676/4.7=2...(7) QD1 ILE 100 - H GLN 105 OK 16 100 - 16 - 6.1/516=2, 452/3.6=2, 4.9/495=1, 8.0/1218=1...(6) QG2 ILE 100 - H GLN 105 OK 15 76 - 20 - 5.9/516=2, 6.5/1218=2, 1676/4.7=2, 4.0/495=2...(7) QD1 LEU 122 - H GLN 405 lone 8 99 - 8 - QD1 LEU 122 - H GLN 105 lone 7 99 - 7 - QD2 LEU 122 - H GLN 405 lone 6 98 - 6 - QD2 LEU 122 - H GLN 105 lone 5 98 - 5 - ?HB3 LEU 73 - H GLN 405 lone 5 100 - 5 - ?HB3 LEU 73 - H GLN 105 lone 5 100 - 5 - QG2 VAL 77 - H GLN 405 lone 5 98 - 5 - QG2 VAL 77 - H GLN 105 lone 4 98 - 5 - QD2 LEU 86 - H GLN 405 lone 4 95 - 5 - QD2 LEU 86 - H GLN 105 lone 4 95 - 4 - QG1 VAL 77 - H GLN 405 lone 2 68 - 3 - QG1 VAL 77 - H GLN 105 lone 2 68 - 3 - Peak 1220 from n15no.peaks (0.55, 8.58, 118.94 ppm; 4.70 A): 4 out of 4 assignments used, quality = 0.87: QD1 LEU 96 + H GLN 405 OK 58 99 - 59 - 3591/3.5=15, ~3592=11, 3359=11, 3590/3.6=10...(16) QD1 LEU 96 + H GLN 105 OK 52 99 - 53 - 3591/3.6=15, 3359=10, 3590/3.6=9, 725/4.7=8...(15) ?HB3 LEU 73 + H GLN 405 OK 20 77 - 26 - 3591/3.5=7, 3590/3.6=5, 725/4.7=5, 3589/4.4=4...(6) ?HB3 LEU 73 + H GLN 105 OK 19 77 - 25 - 3591/3.6=7, 3590/3.6=5, 725/4.7=5, 3589/4.4=4...(6) Peak 1221 from n15no.peaks (2.38, 7.26, 110.68 ppm; 3.29 A): 2 out of 20 assignments used, quality = 0.93: QG GLN 105 + HE21 GLN 105 OK 90 90 - 100 - 2.3=100 QG GLN 105 + HE21 GLN 405 OK 29 90 - 33 - 2.3/635=6, 1228/1.7=4, 2.1/1222=4, ~635=3...(15) HG2 GLN 101 - HE21 GLN 405 OK 21 97 - 22 - 1228/1.7=3, 5.9/1223=3, ~1229=3, 6.7/1591=2...(8) HG2 GLN 101 - HE21 GLN 105 OK 21 97 - 22 - 1228/1.7=3, 5.9/1223=3, ~1229=3, 6.7/1591=2...(7) HB2 PRO 98 - HE21 GLN 405 poor 9 92 - 10 - 1228/1.7=1 HB2 PRO 98 - HE21 GLN 105 lone 8 92 - 9 - 1228/1.7=1 HB2 PRO 58 - HE21 GLN 405 lone 7 98 - 7 - HB2 PRO 58 - HE21 GLN 105 lone 7 98 - 7 - HG2 GLU 67 - HE21 GLN 405 lone 4 97 - 4 - HG2 GLU 67 - HE21 GLN 105 lone 4 97 - 4 - HG2 GLU 114 - HE21 GLN 405 lone 3 99 - 3 - HG2 GLU 114 - HE21 GLN 105 lone 3 99 - 3 - HG2 GLU 76 - HE21 GLN 405 lone 2 100 - 2 - HG2 GLU 60 - HE21 GLN 405 lone 2 78 - 2 - HG2 GLU 60 - HE21 GLN 105 lone 2 78 - 2 - HG2 GLU 76 - HE21 GLN 105 lone 2 100 - 2 - HG2 GLU 85 - HE21 GLN 405 lone 2 99 - 2 - HG2 GLU 85 - HE21 GLN 105 lone 2 99 - 2 - HG3 GLU 60 - HE21 GLN 405 lone 1 57 - 2 - HG3 GLU 60 - HE21 GLN 105 lone 1 57 - 2 - Peak 1222 from n15no.peaks (2.08, 7.26, 110.68 ppm; 4.03 A): 1 out of 28 assignments used, quality = 0.97: QB GLN 105 + HE21 GLN 105 OK 97 97 - 100 - 3.8=100 QB GLN 105 - HE21 GLN 405 OK 40 97 - 42 - 463/2.3=7, 2.1/1221=6, 3.8/635=5, ~460=4...(16) HB2 GLN 101 - HE21 GLN 405 OK 18 63 - 29 - 5.8/1223=5, 6.0/1591=4, 2.9/1221=4, ~1229=3...(11) HB2 GLN 101 - HE21 GLN 105 OK 18 63 - 29 - 5.8/1223=5, 6.0/1591=4, 2.9/1221=4, ~1229=3...(11) HG3 PRO 98 - HE21 GLN 405 lone 8 89 - 9 - 2.3/1221=2, ~1228=1, 3.8/496=1 HB3 PRO 58 - HE21 GLN 405 lone 7 97 - 8 - 1.8/1221=1, 124/2.3=1 HB3 PRO 58 - HE21 GLN 105 lone 7 97 - 7 - 1.8/1221=1, 124/2.3=1 HG3 PRO 98 - HE21 GLN 105 lone 7 89 - 8 - 2.3/1221=2, ~1228=1, 3.8/496=1 HB2 PRO 112 - HE21 GLN 405 lone 5 95 - 5 - HB2 PRO 112 - HE21 GLN 105 lone 5 95 - 5 - HG3 PRO 97 - HE21 GLN 405 lone 4 92 - 5 - HG3 PRO 97 - HE21 GLN 105 lone 4 92 - 4 - QB PRO 75 - HE21 GLN 405 lone 4 100 - 4 - QB PRO 75 - HE21 GLN 105 lone 4 100 - 3 - QB GLN 59 - HE21 GLN 105 lone 3 71 - 4 - HG3 PRO 40 - HE21 GLN 405 lone 3 68 - 4 - 2.3/518=3 QB GLN 59 - HE21 GLN 405 lone 3 71 - 4 - HG3 PRO 40 - HE21 GLN 105 lone 3 68 - 4 - 2.3/518=3 HB3 PRO 38 - HE21 GLN 405 lone 2 100 - 2 - 7.1/518=1 QB GLU 114 - HE21 GLN 405 lone 3 60 - 4 - HG2 PRO 109 - HE21 GLN 405 lone 2 81 - 3 - HB3 PRO 38 - HE21 GLN 105 lone 2 100 - 2 - 7.1/518=1 QB GLU 114 - HE21 GLN 105 lone 2 60 - 4 - HG2 PRO 109 - HE21 GLN 105 lone 2 81 - 3 - QG PRO 126 - HE21 GLN 405 lone 1 89 - 1 - QG PRO 126 - HE21 GLN 105 lone 1 89 - 1 - HB2 GLU 125 - HE21 GLN 405 lone 1 68 - 1 - HB2 GLU 125 - HE21 GLN 105 lone 1 68 - 1 - Peak 1223 from n15no.peaks (1.43, 7.26, 110.68 ppm; 5.10 A): 2 out of 10 assignments used, quality = 0.62: QB ALA 102 + HE21 GLN 405 OK 39 87 - 45 - 2.1/1591=15, ~497=7, 1218/6.5=7, 3593/7.1=4...(15) QB ALA 102 + HE21 GLN 105 OK 38 87 - 44 - 2.1/1591=15, 1218/6.6=7, ~497=7, 3593/7.3=4...(13) QB ALA 42 - HE21 GLN 405 lone 4 92 - 4 - 8.8/518=1 QB ALA 42 - HE21 GLN 105 lone 4 92 - 4 - 8.8/518=1 QB ALA 55 - HE21 GLN 405 lone 3 100 - 3 - 1218/6.5=1 QB ALA 55 - HE21 GLN 105 lone 3 100 - 3 - 1218/6.6=1 QB ALA 115 - HE21 GLN 405 lone 2 76 - 3 - QB ALA 115 - HE21 GLN 105 lone 2 76 - 3 - ?HB3 LEU 73 - HE21 GLN 405 lone 1 73 - 2 - ?HB3 LEU 73 - HE21 GLN 105 lone 1 73 - 2 - Peak 1224 from n15no.peaks (0.92, 7.26, 110.68 ppm; 4.38 A): 7 out of 18 assignments used, quality = 0.82: QD1 LEU 93 + HE21 GLN 405 OK 36 89 - 41 - 2.1/1342=11, 3297=9, ~1231=8, 1230/1.7=6...(8) QD1 LEU 93 + HE21 GLN 105 OK 36 89 - 41 - 2.1/1342=11, 3297=9, ~1231=8, 1230/1.7=6...(8) QG2 ILE 100 + HE21 GLN 405 OK 19 87 - 22 - 6.5/1223=5, 8.1/1591=3, 1230/1.7=3, 3600/3.9=2...(7) QG2 ILE 100 + HE21 GLN 105 OK 18 87 - 21 - 6.5/1223=5, 8.1/1591=3, 1230/1.7=3, 3600/3.8=2...(7) QG1 VAL 88 + HE21 GLN 405 OK 13 97 - 13 - 3.2/518=8, 1230/1.7=2 QG1 VAL 88 + HE21 GLN 105 OK 13 97 - 13 - 3.2/518=7, 1230/1.7=2 HB3 LEU 96 + HE21 GLN 405 OK 11 100 - 11 - 1230/1.7=3, 3600/3.9=1, ~3505=1, ~3503=1 QD2 LEU 118 - HE21 GLN 405 lone 10 100 - 10 - 3600/3.9=2, 1230/1.7=2, 3599/2.3=1 HB3 LEU 96 - HE21 GLN 105 lone 9 100 - 9 - 1230/1.7=2, 3600/3.8=1, ~3505=1, ~3503=1 QD2 LEU 118 - HE21 GLN 105 lone 9 100 - 9 - 3600/3.8=2, 1230/1.7=1, 3599/2.3=1 QD1 LEU 118 - HE21 GLN 405 lone 8 93 - 8 - 1230/1.7=1, ~1230=1 QD1 LEU 118 - HE21 GLN 105 lone 7 93 - 7 - 1230/1.7=1 ?HB3 LEU 73 - HE21 GLN 405 lone 5 100 - 5 - 3600/3.9=1 ?HB3 LEU 73 - HE21 GLN 105 lone 5 100 - 5 - 3600/3.8=1 QG1 VAL 77 - HE21 GLN 405 lone 3 92 - 3 - QG1 VAL 77 - HE21 GLN 105 lone 3 92 - 3 - QD2 LEU 86 - HE21 GLN 405 lone 3 63 - 4 - 8.6/518=2 QD2 LEU 86 - HE21 GLN 105 lone 3 63 - 4 - 8.6/518=2 Peak 1226 from n15no.peaks (2.09, 8.07, 106.66 ppm; 4.50 A): 1 out of 28 assignments used, quality = 1.00: QB GLN 105 + H GLY 106 OK 100 100 - 100 - 4.0=100 QB GLN 105 - H GLY 406 OK 42 100 - 42 - 3603/4.6=7, 459/3.6=6, 3.2/493=6, 463/4.4=5...(16) HG3 PRO 98 - H GLY 406 OK 14 97 - 14 - 3.8/522=2, 2.3/1227=1, 2.3/524=1, 1216/4.6=1...(7) HG3 PRO 98 - H GLY 106 OK 13 97 - 13 - 3.8/522=2, 2.3/524=1, 2.3/1227=1, 3595/5.2=1...(7) HB2 PRO 112 - H GLY 406 OK 11 99 - 11 - 3.0/522=2, 3.0/524=2, 2.3/523=1, 459/3.6=1 HB2 PRO 112 - H GLY 106 OK 11 99 - 11 - 3.0/522=2, 3.0/524=2, 2.3/523=1, 459/3.6=1 QB GLN 59 - H GLY 406 OK 10 87 - 12 - 2212/4.6=2, 4.0/493=2, 459/3.6=2 QB GLN 59 - H GLY 106 OK 10 87 - 12 - 2212/4.5=2, 4.0/493=2, 459/3.6=2 QB PRO 75 - H GLY 406 lone 9 100 - 9 - 5.6/2670=3, 2.2/2714=2 QB PRO 75 - H GLY 106 lone 9 100 - 9 - 5.6/2670=3, 2.2/2714=2 HG3 PRO 97 - H GLY 406 lone 9 99 - 9 - 5.6/522=1, 3595/5.7=1 HG3 PRO 97 - H GLY 106 lone 8 99 - 9 - 3595/5.2=1, 5.6/522=1 HB3 PRO 58 - H GLY 406 lone 8 89 - 9 - 1.8/1227=1, 6.7/493=1 HB3 PRO 58 - H GLY 106 lone 8 89 - 9 - 1.8/1227=1, 6.7/493=1 QB GLU 114 - H GLY 406 lone 7 78 - 9 - 3857/4.6=2 QB GLU 114 - H GLY 106 lone 7 78 - 9 - 3857/4.5=2 HG2 PRO 109 - H GLY 406 lone 6 93 - 7 - 1216/4.6=1, 3595/5.7=1, 459/3.6=1 HG2 PRO 109 - H GLY 106 lone 6 93 - 7 - 3595/5.2=1, 1216/4.5=1, 459/3.6=1 HB2 LEU 118 - H GLY 106 lone 4 60 - 7 - ~3942=2, ~3937=2 HB2 LEU 118 - H GLY 406 lone 4 60 - 7 - ~3942=2, ~3937=2 HB3 PRO 38 - H GLY 406 lone 3 96 - 3 - HB3 PRO 38 - H GLY 106 lone 2 96 - 3 - QB GLU 67 - H GLY 406 lone 2 57 - 4 - HG3 PRO 40 - H GLY 406 lone 2 85 - 2 - QB GLU 67 - H GLY 106 lone 2 57 - 3 - HG3 PRO 40 - H GLY 106 lone 2 85 - 2 - QG PRO 126 - H GLY 406 lone 1 73 - 2 - QG PRO 126 - H GLY 106 lone 1 73 - 2 - Peak 1227 from n15no.peaks (2.38, 8.07, 106.66 ppm; 5.32 A): 4 out of 20 assignments used, quality = 0.95: QG GLN 105 + H GLY 106 OK 76 76 - 100 - 4.3=100 HG2 GLN 101 + H GLY 406 OK 42 100 - 43 - 3596/5.7=6, 1.8/4104=5, 3.9/3525=5, 4108=4...(16) HG2 GLN 101 + H GLY 106 OK 42 100 - 42 - 3596/5.2=7, 1.8/4104=5, 3.9/3525=5, 4108=4...(17) QG GLN 105 + H GLY 406 OK 34 76 - 45 - 4.2/493=7, 460/3.6=6, 2.1/1226=6, 3605/4.6=5...(15) HB2 PRO 98 - H GLY 406 OK 19 78 - 25 - 2.3/522=3, 3596/5.7=3, 1215/4.6=3, 3606/2.5=2...(10) HB2 PRO 98 - H GLY 106 OK 18 78 - 23 - 2.3/522=3, 3596/5.2=3, 1215/4.5=2, 3606/2.5=2...(10) HB2 PRO 58 - H GLY 406 OK 14 90 - 15 - 6.7/493=2, 1215/4.6=1, 460/3.6=1, 3.0/524=1...(8) HB2 PRO 58 - H GLY 106 OK 14 90 - 15 - 6.7/493=2, 460/3.6=1, 1215/4.5=1, 3596/5.2=1...(8) HG2 GLU 114 - H GLY 406 OK 12 95 - 12 - 3868/4.6=3, 3606/2.5=2, 2.5/1226=1 HG2 GLU 114 - H GLY 106 OK 12 95 - 12 - 3868/4.5=3, 3606/2.5=2, 2.5/1226=1 HG2 GLU 85 - H GLY 406 OK 10 95 - 11 - 3039/4.6=3, 3606/2.5=2 HG2 GLU 85 - H GLY 106 OK 10 95 - 11 - 3039/4.5=3, 3606/2.5=2 HG2 GLU 67 - H GLY 406 lone 6 100 - 6 - HG3 GLU 60 - H GLY 406 lone 6 76 - 8 - 4.8/493=2, 2239/4.6=2, 3596/5.7=1 HG2 GLU 67 - H GLY 106 lone 6 100 - 6 - HG2 GLU 76 - H GLY 406 lone 6 97 - 6 - HG2 GLU 76 - H GLY 106 lone 6 97 - 6 - HG3 GLU 60 - H GLY 106 lone 6 76 - 8 - 4.8/493=2, 2239/4.5=2 HG2 GLU 60 - H GLY 406 lone 6 60 - 9 - 4.8/493=2, 2245/4.6=2, 460/3.6=1 HG2 GLU 60 - H GLY 106 lone 5 60 - 9 - 4.8/493=2, 2245/4.5=2, 460/3.6=1 Peak 1228 from n15no.peaks (2.38, 6.70, 110.68 ppm; 3.72 A): 2 out of 20 assignments used, quality = 0.94: QG GLN 105 + HE22 GLN 105 OK 90 90 - 100 - 2.3=100 QG GLN 105 + HE22 GLN 405 OK 37 90 - 41 - 2.3/635=6, 1221/1.7=6, ~635=4, ~636=4...(16) HG2 GLN 101 - HE22 GLN 405 OK 27 97 - 28 - 1.8/1229=5, 1221/1.7=4, 4106=4, 2.9/1229=3...(8) HG2 GLN 101 - HE22 GLN 105 OK 27 97 - 28 - 1.8/1229=5, 1221/1.7=4, 4106=4, 2.9/1229=3...(8) HB2 PRO 98 - HE22 GLN 405 OK 12 92 - 13 - 1221/1.7=2, 2.3/497=2, 463/3.9=1 HB2 PRO 98 - HE22 GLN 105 OK 11 92 - 12 - 1221/1.7=2, 2.3/497=1, 463/3.8=1 HB2 PRO 58 - HE22 GLN 405 lone 8 98 - 9 - 1221/1.7=1, 1.8/1229=1 HB2 PRO 58 - HE22 GLN 105 lone 8 98 - 8 - 1221/1.7=1, 1.8/1229=1 HG2 GLU 114 - HE22 GLN 405 lone 4 99 - 4 - HG2 GLU 114 - HE22 GLN 105 lone 4 99 - 3 - HG2 GLU 67 - HE22 GLN 405 lone 3 97 - 3 - HG2 GLU 67 - HE22 GLN 105 lone 3 97 - 3 - HG2 GLU 76 - HE22 GLN 405 lone 2 100 - 2 - HG2 GLU 76 - HE22 GLN 105 lone 2 100 - 2 - HG2 GLU 60 - HE22 GLN 105 lone 2 78 - 3 - HG2 GLU 60 - HE22 GLN 405 lone 2 78 - 3 - HG2 GLU 85 - HE22 GLN 405 lone 2 99 - 2 - HG2 GLU 85 - HE22 GLN 105 lone 2 99 - 2 - HG3 GLU 60 - HE22 GLN 405 lone 1 57 - 2 - HG3 GLU 60 - HE22 GLN 105 lone 1 57 - 2 - Peak 1229 from n15no.peaks (2.06, 6.70, 110.68 ppm; 4.30 A): 4 out of 24 assignments used, quality = 0.68: HG3 GLN 101 + HE22 GLN 405 OK 27 97 - 28 - 4100=6, 1.8/1228=5, ~1221=3, 6.7/497=3...(9) HG3 GLN 101 + HE22 GLN 105 OK 26 97 - 27 - 4100=6, 1.8/1228=5, ~1221=3, 6.7/497=3...(9) HB2 GLN 101 + HE22 GLN 405 OK 23 99 - 23 - 2.9/1228=4, 2.9/4100=4, 6.0/497=3, ~1221=3...(8) HB2 GLN 101 + HE22 GLN 105 OK 23 99 - 23 - 2.9/1228=4, 2.9/4100=4, 6.0/497=3, ~1221=3...(8) QB GLU 99 - HE22 GLN 405 lone 8 87 - 9 - 2.5/497=2, 5.2/497=1, 5.6/1230=1, ~496=1 HG LEU 68 - HE22 GLN 405 lone 7 73 - 10 - ~2530=3, ~2523=2, ~2519=2, ~2511=2 HB3 PRO 58 - HE22 GLN 405 lone 7 97 - 7 - 1.8/1228=2, 124/2.3=1, ~1221=1 QB GLU 99 - HE22 GLN 105 lone 7 87 - 8 - 2.5/497=2, 5.6/1230=1, 5.2/497=1, ~496=1 HB3 PRO 58 - HE22 GLN 105 lone 7 97 - 7 - 1.8/1228=1, 124/2.3=1, ~1221=1 HG LEU 68 - HE22 GLN 105 lone 7 73 - 9 - ~2530=2, ~2523=2, ~2519=2, ~2511=2 HB3 PRO 97 - HE22 GLN 405 lone 5 60 - 8 - ~3518=2, 5.0/497=1, 7.6/1720=1 HB3 PRO 97 - HE22 GLN 105 lone 4 60 - 7 - ~3518=2, 5.0/497=1 QB PRO 75 - HE22 GLN 405 lone 2 71 - 3 - QB PRO 75 - HE22 GLN 105 lone 2 71 - 3 - QG PRO 126 - HE22 GLN 405 lone 1 100 - 1 - HB2 GLU 125 - HE22 GLN 405 lone 1 100 - 1 - QG PRO 126 - HE22 GLN 105 lone 1 100 - 1 - HB2 GLU 125 - HE22 GLN 105 lone 1 100 - 1 - HB3 PRO 38 - HE22 GLN 405 lone 1 90 - 1 - HB3 PRO 38 - HE22 GLN 105 lone 1 90 - 1 - QG PRO 38 - HE22 GLN 405 lone 1 87 - 1 - QG PRO 38 - HE22 GLN 105 lone 1 87 - 1 - HB2 GLU 41 - HE22 GLN 405 lone 1 96 - 1 - HB2 GLU 41 - HE22 GLN 105 lone 1 96 - 1 - Peak 1230 from n15no.peaks (0.92, 6.70, 110.68 ppm; 4.70 A): 9 out of 18 assignments used, quality = 0.91: QD1 LEU 93 + HE22 GLN 405 OK 44 89 - 50 - 2.1/1231=13, 3297/1.7=11, ~1342=9, 3273/2.3=6...(14) QD1 LEU 93 + HE22 GLN 105 OK 44 89 - 49 - 2.1/1231=13, 3297/1.7=10, ~1342=9, 3273/2.3=6...(14) QG2 ILE 100 + HE22 GLN 405 OK 21 87 - 24 - 1224/1.7=4, 3600/3.9=3, 6.8/1229=2, 8.1/497=2...(10) QG2 ILE 100 + HE22 GLN 105 OK 20 87 - 23 - 1224/1.7=4, 3600/3.8=2, 6.8/1229=2, 8.1/497=2...(10) HB3 LEU 96 + HE22 GLN 405 OK 18 100 - 18 - 5.9/1720=2, 1224/1.7=2, 8.4/521=2, 7.1/447=2...(7) HB3 LEU 96 + HE22 GLN 105 OK 17 100 - 17 - 5.9/1720=2, 1224/1.7=2, 8.4/521=2, 7.1/447=2...(7) QG1 VAL 88 + HE22 GLN 405 OK 13 97 - 13 - ~518=7, 1224/1.7=3 QG1 VAL 88 + HE22 GLN 105 OK 12 97 - 13 - ~518=7, 1224/1.7=3 QD2 LEU 118 + HE22 GLN 405 OK 11 100 - 11 - 3600/3.9=2, 1224/1.7=2, 3599/2.3=2, ~1224=1 QD2 LEU 118 - HE22 GLN 105 lone 10 100 - 10 - 3600/3.8=2, 1224/1.7=2, 3599/2.3=1 QD1 LEU 118 - HE22 GLN 405 lone 9 93 - 10 - 1224/1.7=2, ~1224=1, ~3599=1, 3599/2.3=1 QD1 LEU 118 - HE22 GLN 105 lone 8 93 - 8 - 1224/1.7=1, ~1224=1 ?HB3 LEU 73 - HE22 GLN 405 lone 4 100 - 4 - 3600/3.9=1, 1224/1.7=1 ?HB3 LEU 73 - HE22 GLN 105 lone 4 100 - 4 - 3600/3.8=1, 1224/1.7=1 QG1 VAL 77 - HE22 GLN 405 lone 4 92 - 4 - QG1 VAL 77 - HE22 GLN 105 lone 4 92 - 4 - QD2 LEU 86 - HE22 GLN 405 lone 2 63 - 3 - QD2 LEU 86 - HE22 GLN 105 lone 2 63 - 3 - Peak 1231 from n15no.peaks (0.80, 6.70, 110.68 ppm; 5.03 A): 2 out of 10 assignments used, quality = 0.80: QD2 LEU 93 + HE22 GLN 405 OK 56 100 - 56 - 1342/1.7=13, ~3297=10, 2.1/1230=7, 3269/2.3=7...(16) QD2 LEU 93 + HE22 GLN 105 OK 55 100 - 55 - 1342/1.7=13, ~3297=10, 2.1/1230=7, 3269/2.3=7...(16) HG LEU 73 - HE22 GLN 405 lone 7 97 - 7 - 1342/1.7=2 HG LEU 73 - HE22 GLN 105 lone 7 97 - 7 - 1342/1.7=2 QD1 LEU 89 - HE22 GLN 405 lone 6 93 - 7 - 1342/1.7=3, 8.8/1859=1 QD1 LEU 89 - HE22 GLN 105 lone 6 93 - 6 - 1342/1.7=3 QD1 LEU 45 - HE22 GLN 405 lone 3 87 - 4 - 1342/1.7=1 QD1 LEU 45 - HE22 GLN 105 lone 3 87 - 4 - 1342/1.7=1 ?HB3 LEU 73 - HE22 GLN 405 lone 2 98 - 2 - ?HB3 LEU 73 - HE22 GLN 105 lone 2 98 - 2 - Peak 1232 from n15no.peaks (2.43, 7.46, 118.05 ppm; 3.55 A): 6 out of 12 assignments used, quality = 0.90: QG GLN 107 + H GLN 107 OK 67 99 - 67 - 4.4=53, 4.4/491=9, 6.7/490=4, ~508=3...(12) QG GLN 107 + H GLN 407 OK 51 99 - 52 - 3624=8, 2.1/1233=8, 4.4/491=6, 470/3.3=6...(22) HG3 GLN 71 + H GLN 407 OK 13 89 - 15 - 2932=3, 2620/2.9=3, 470/3.3=2 HG3 GLN 71 + H GLN 107 OK 13 89 - 15 - 2932=3, 2620/2.9=3, 470/3.2=2 QG GLN 82 + H GLN 407 OK 12 95 - 12 - 2932=3, 2620/2.9=2, 470/3.3=2, 2.1/1234=1 QG GLN 82 + H GLN 107 OK 12 95 - 12 - 2932=3, 2620/2.9=2, 470/3.2=2, 2.1/1234=1 HG3 GLN 59 - H GLN 107 lone 6 89 - 7 - HG3 GLN 59 - H GLN 407 lone 6 89 - 6 - HG2 GLU 81 - H GLN 407 lone 2 92 - 2 - HG2 GLU 81 - H GLN 107 lone 2 92 - 2 - HG2 GLU 60 - H GLN 407 lone 2 68 - 3 - HG2 GLU 60 - H GLN 107 lone 2 68 - 3 - Peak 1233 from n15no.peaks (2.32, 7.46, 118.05 ppm; 3.20 A): 2 out of 14 assignments used, quality = 0.82: QB GLN 107 + H GLN 107 OK 73 73 - 100 - 3.2=100 QB GLN 107 + H GLN 407 OK 30 73 - 42 - 2.1/1232=8, 4.0/491=6, 2.5/525=5, 3621=3...(18) HB VAL 88 - H GLN 107 lone 5 100 - 5 - 1246/4.6=1 HB VAL 88 - H GLN 407 lone 5 100 - 5 - 1246/4.6=1 HB2 LEU 87 - H GLN 107 lone 5 100 - 5 - 1246/4.6=1 HB2 LEU 87 - H GLN 407 lone 5 100 - 5 - 1246/4.6=1 QG GLU 99 - H GLN 407 lone 4 92 - 4 - QG GLU 99 - H GLN 107 lone 4 92 - 4 - HB2 PRO 126 - H GLN 107 lone 4 97 - 4 - HB2 PRO 126 - H GLN 407 lone 4 97 - 4 - QG GLU 125 - H GLN 407 lone 2 85 - 2 - QG GLU 125 - H GLN 107 lone 2 85 - 2 - HG2 GLU 41 - H GLN 107 lone 1 99 - 1 - HG2 GLU 41 - H GLN 407 lone 1 99 - 1 - Peak 1234 from n15no.peaks (1.98, 7.46, 118.05 ppm; 3.28 A): 6 out of 30 assignments used, quality = 0.68: HB2 PRO 109 + H GLN 107 OK 24 92 - 26 - 3.0/529=7, 1.8/3700=3, ~3616=3, 3.0/3707=2...(11) HB2 PRO 109 + H GLN 407 OK 24 92 - 26 - 3.0/529=6, 1.8/3700=3, 3702=2, 3.0/3707=2...(12) HB VAL 104 + H GLN 107 OK 17 97 - 18 - 4.4/509=4, 1.9/3584=4, 3.0/3573=3, 8.0/490=2 HB VAL 104 + H GLN 407 OK 15 97 - 16 - 4.4/509=3, 1.9/3584=3, 3.0/3573=3 QG PRO 75 + H GLN 407 OK 11 97 - 12 - 5.2/526=2, 5.7/2674=1, 3.5/525=1, 2.2/527=1 QG PRO 75 + H GLN 107 OK 11 97 - 11 - 5.2/526=2, 5.7/2674=1, 3.5/525=1, 2.2/527=1 HB2 ARG 103 - H GLN 107 poor 9 83 - 11 - 4.8/3584=2, 6.3/509=2, 3.3/530=2, 5.8/3573=1 QB ARG 70 - H GLN 407 lone 9 100 - 9 - 2.5/529=2, 3.3/530=1, ~3616=1 QB ARG 70 - H GLN 107 lone 8 100 - 8 - 2.5/529=2, ~3616=1, 3.3/530=1 HB2 ARG 103 - H GLN 407 lone 8 83 - 10 - 4.8/3584=2, 6.3/509=2, 3.3/530=1, 5.7/526=1 QB GLN 82 - H GLN 107 lone 7 76 - 9 - 2.1/2932=2, ~2620=1 QB GLN 82 - H GLN 407 lone 7 76 - 9 - 2.1/2932=2, ~2620=1 QB GLU 76 - H GLN 407 lone 5 92 - 6 - QB GLU 76 - H GLN 107 lone 5 92 - 5 - HB3 GLN 101 - H GLN 407 lone 4 71 - 5 - 6.0/526=1 QB ARG 123 - H GLN 407 lone 4 100 - 4 - HB3 GLN 101 - H GLN 107 lone 4 71 - 5 - 6.0/526=1 QB ARG 123 - H GLN 107 lone 4 100 - 4 - HB3 PRO 126 - H GLN 407 lone 4 99 - 4 - HB3 PRO 126 - H GLN 107 lone 4 99 - 4 - HB3 PRO 98 - H GLN 407 lone 3 95 - 4 - HB3 PRO 98 - H GLN 107 lone 3 95 - 3 - HG LEU 93 - H GLN 107 lone 1 81 - 2 - HB3 GLU 60 - H GLN 107 lone 1 60 - 2 - HG LEU 93 - H GLN 407 lone 1 81 - 2 - HB3 GLU 60 - H GLN 407 lone 1 60 - 2 - HB2 GLU 53 - H GLN 407 lone 0 100 - 0 - HB2 GLU 53 - H GLN 107 lone 0 100 - 0 - HB2 LEU 65 - H GLN 407 lone 0 60 - 1 - HB2 LEU 65 - H GLN 107 lone 0 60 - 1 - Peak 1235 from n15no.peaks (0.90, 7.46, 118.05 ppm; 3.96 A): 14 out of 22 assignments used, quality = 0.95: QD2 LEU 118 + H GLN 107 OK 35 89 - 39 - 3933/3.2=8, ~3935=5, 3915=5, 3934/4.4=4...(12) QD2 LEU 118 + H GLN 407 OK 35 89 - 39 - 3933/3.3=8, ~3935=5, 3934/4.3=5, 3915=5...(12) QQG VAL 104 + H GLN 107 OK 33 68 - 48 - 7.7=13, 5.2/490=9, 3.6/509=7, 2.3/3573=5...(16) QQG VAL 104 + H GLN 407 OK 26 68 - 39 - 3.6/509=5, 2.3/3573=4, 5.2/490=4, 1.9/1234=3...(18) QG2 VAL 77 + H GLN 407 OK 16 96 - 17 - 1729/6.5=2, 1738/4.6=2, 1733/8.8=2, 1734/8.8=1...(7) QG2 ILE 100 + H GLN 407 OK 14 100 - 14 - QG1 VAL 77 + H GLN 407 OK 14 100 - 14 - 3629/6.5=1, 1251/4.6=1, 4.0/491=1 QG2 ILE 100 + H GLN 107 OK 13 100 - 13 - QG2 VAL 77 + H GLN 107 OK 13 96 - 14 - 1738/4.6=2, 1729/6.9=2, 3617/2.9=1 QG1 VAL 77 + H GLN 107 OK 13 100 - 13 - 1251/4.6=1, 3629/6.9=1 ?HB3 LEU 73 + H GLN 407 OK 12 100 - 12 - 1251/4.6=1 QD2 LEU 86 + H GLN 407 OK 11 99 - 11 - 6.0/3041=2, 3079/4.6=1, 3052/3.3=1 ?HB3 LEU 73 + H GLN 107 OK 11 100 - 10 - QD2 LEU 86 + H GLN 107 OK 10 99 - 10 - 6.0/3041=2, 3079/4.6=1, 3052/3.2=1 QG1 VAL 88 - H GLN 407 lone 10 98 - 10 - 2.1/1233=2 QG1 VAL 88 - H GLN 107 lone 10 98 - 10 - 2.1/1233=2 QD1 ILE 100 - H GLN 407 poor 10 87 - 11 - 3484/2.9=1 QD1 ILE 100 - H GLN 107 poor 9 87 - 11 - 3484/2.9=1 HB3 LEU 96 - H GLN 107 lone 7 78 - 8 - HB3 LEU 96 - H GLN 407 lone 6 78 - 8 - QD1 LEU 122 - H GLN 407 lone 5 60 - 8 - QD1 LEU 122 - H GLN 107 lone 5 60 - 7 - Peak 1236 from n15no.peaks (2.43, 7.49, 112.33 ppm; 3.83 A): 2 out of 12 assignments used, quality = 1.00: QG GLN 107 + HE21 GLN 107 OK 99 99 - 100 - 2.3=100 QG GLN 107 + HE21 GLN 407 OK 57 99 - 57 - 3624=9, 2.3/510=8, 470/3.9=6, ~510=5...(20) QG GLN 82 - HE21 GLN 407 OK 20 95 - 21 - 2932=6, 2.1/1238=2, 1242/1.7=2, 3.3/506=2...(10) QG GLN 82 - HE21 GLN 107 OK 20 95 - 21 - 2932=6, 2.1/1238=2, 1242/1.7=2, 3.3/506=2...(10) HG3 GLN 71 - HE21 GLN 407 OK 18 89 - 21 - 2932=6, ~3625=3, 470/3.9=2, 1242/1.7=2...(7) HG3 GLN 71 - HE21 GLN 107 OK 18 89 - 21 - 2932=6, ~3625=3, 470/4.0=2, 1242/1.7=2...(7) HG3 GLN 59 - HE21 GLN 107 lone 6 89 - 6 - 2217/1.7=1 HG3 GLN 59 - HE21 GLN 407 lone 6 89 - 6 - 2217/1.7=1 HG2 GLU 60 - HE21 GLN 107 lone 3 68 - 5 - 1.8/1237=2, ~1241=1 HG2 GLU 60 - HE21 GLN 407 lone 3 68 - 5 - 1.8/1237=2, ~1241=1 HG2 GLU 81 - HE21 GLN 407 lone 3 92 - 3 - HG2 GLU 81 - HE21 GLN 107 lone 3 92 - 3 - Peak 1237 from n15no.peaks (2.33, 7.49, 112.33 ppm; 3.67 A): 0 out of 14 assignments used, low quality = 0.10: HB VAL 88 - HE21 GLN 107 OK 10 99 - 10 - 1241/1.7=4, 2.1/1240=2, ~1244=1 HB VAL 88 - HE21 GLN 407 poor 10 99 - 10 - 1241/1.7=4, 2.1/1240=1, ~1244=1 HB2 PRO 126 - HE21 GLN 107 lone 8 87 - 9 - 1241/1.7=3, 1.8/1238=1, 3.0/489=1 HB2 PRO 126 - HE21 GLN 407 lone 8 87 - 9 - 1241/1.7=3, 1.8/1238=1 QG GLU 99 - HE21 GLN 107 lone 7 99 - 7 - 1241/1.7=3 QG GLU 99 - HE21 GLN 407 lone 7 99 - 7 - 1241/1.7=3 HB2 LEU 87 - HE21 GLN 107 lone 6 100 - 6 - 1241/1.7=2, 1246/6.5=1 HB2 LEU 87 - HE21 GLN 407 lone 6 100 - 6 - 1241/1.7=2, 1246/6.8=1 HG3 GLU 60 - HE21 GLN 107 lone 3 73 - 4 - 1241/1.7=2 HG3 GLU 60 - HE21 GLN 407 lone 3 73 - 4 - 1241/1.7=2 QG GLU 125 - HE21 GLN 107 lone 3 68 - 4 - QG GLU 125 - HE21 GLN 407 lone 2 68 - 4 - HG2 GLU 41 - HE21 GLN 107 lone 2 93 - 2 - HG2 GLU 41 - HE21 GLN 407 lone 2 93 - 2 - Peak 1238 from n15no.peaks (1.98, 7.49, 112.33 ppm; 4.21 A): 12 out of 30 assignments used, quality = 0.90: HB VAL 104 + HE21 GLN 107 OK 34 97 - 35 - 3.0/489=8, 1.9/3584=5, 1243/1.7=5, ~3588=5...(11) HB VAL 104 + HE21 GLN 407 OK 34 97 - 35 - 3.0/489=7, 1.9/3584=6, ~3588=5, 1243/1.7=5...(10) QB GLN 82 + HE21 GLN 407 OK 17 76 - 22 - 2.1/2932=5, ~3625=2, 308/2.3=2, 2.5/506=2...(8) QB GLN 82 + HE21 GLN 107 OK 17 76 - 22 - 2.1/2932=5, ~3625=2, 308/2.3=2, 2.5/506=2...(8) HB3 PRO 126 + HE21 GLN 107 OK 14 99 - 14 - 1.8/1237=5, ~1241=3, 1243/1.7=2, 3.0/489=1 HB3 PRO 126 + HE21 GLN 407 OK 14 99 - 14 - 1.8/1237=5, ~1241=3, 1243/1.7=2, 3.0/489=1 HB2 PRO 109 + HE21 GLN 107 OK 13 92 - 14 - 6.0/508=2, 3702/6.7=2, 3.0/3708=2, 1243/1.7=2...(6) HB2 PRO 109 + HE21 GLN 407 OK 13 92 - 14 - 3.0/3708=2, 6.0/508=2, 1061/3.9=2, 3702/6.9=2...(6) HB2 ARG 103 + HE21 GLN 107 OK 13 83 - 15 - 5.8/3573=4, 3.0/507=3, 4.8/3584=3, 5.5/1239=2 HB2 ARG 103 + HE21 GLN 407 OK 12 83 - 15 - 5.8/3573=4, 4.8/3584=3, 3.0/507=3, 5.5/1239=2 QG PRO 75 + HE21 GLN 107 OK 11 97 - 11 - 5.7/2674=2, 7.2/505=2, 3.5/508=2 QG PRO 75 + HE21 GLN 407 OK 10 97 - 11 - 5.7/2674=2, 7.2/505=2, 3.5/508=1 QB GLU 76 - HE21 GLN 107 lone 8 92 - 8 - 2.5/507=2, 7.3/2674=2, 8.3/505=1 HB3 PRO 98 - HE21 GLN 107 lone 8 95 - 8 - ~3443=2, 2.3/507=2, 6.5/1237=1, 1243/1.7=1 HB3 PRO 98 - HE21 GLN 407 lone 8 95 - 8 - ~3443=2, 2.3/507=2, 6.5/1237=1, 1243/1.7=1 QB GLU 76 - HE21 GLN 407 lone 7 92 - 8 - 2.5/507=2, 7.3/2674=1, 8.3/505=1 QB ARG 70 - HE21 GLN 107 lone 7 100 - 7 - 6.7/2932=2, 3.3/505=1 QB ARG 70 - HE21 GLN 407 lone 6 100 - 6 - 6.7/2932=2, 3.3/505=1 QB ARG 123 - HE21 GLN 107 lone 6 100 - 5 - QB ARG 123 - HE21 GLN 407 lone 5 100 - 5 - HB3 GLN 101 - HE21 GLN 107 lone 4 71 - 5 - 5.8/1239=2 HB3 GLN 101 - HE21 GLN 407 lone 4 71 - 5 - 5.8/1239=2 HB3 GLU 60 - HE21 GLN 107 lone 3 60 - 5 - 3.0/1237=1, ~1241=1 HB3 GLU 60 - HE21 GLN 407 lone 3 60 - 5 - 3.0/1237=1, ~1241=1 HG LEU 93 - HE21 GLN 407 lone 1 81 - 1 - HG LEU 93 - HE21 GLN 107 lone 1 81 - 1 - HB2 LEU 65 - HE21 GLN 107 lone 1 60 - 2 - HB2 LEU 65 - HE21 GLN 407 lone 1 60 - 2 - HB2 GLU 53 - HE21 GLN 107 lone 1 100 - 1 - HB2 GLU 53 - HE21 GLN 407 lone 1 100 - 1 - Peak 1239 from n15no.peaks (1.46, 7.49, 112.33 ppm; 4.93 A): 4 out of 12 assignments used, quality = 0.79: HB3 LEU 118 + HE21 GLN 407 OK 45 97 - 47 - 3.1/3915=9, 3.1/3920=9, ~3936=6, 3.0/507=6...(11) HB3 LEU 118 + HE21 GLN 107 OK 45 97 - 46 - 3.1/3915=9, 3.1/3920=9, ~3936=6, 3.0/507=6...(11) QB ALA 102 + HE21 GLN 107 OK 16 97 - 16 - 6.9/3573=4, 6.3/3584=3, 5.1/507=3, 8.2/1238=1 QB ALA 102 + HE21 GLN 407 OK 16 97 - 16 - 6.9/3573=4, 6.3/3584=3, 5.1/507=3, 8.2/1238=1 QB ALA 42 - HE21 GLN 107 lone 3 95 - 3 - QB ALA 42 - HE21 GLN 407 lone 3 95 - 3 - HG3 ARG 78 - HE21 GLN 107 lone 3 76 - 3 - HG3 ARG 78 - HE21 GLN 407 lone 2 76 - 3 - QB ALA 55 - HE21 GLN 107 lone 1 76 - 2 - QB ALA 55 - HE21 GLN 407 lone 1 76 - 2 - ?HB3 LEU 73 - HE21 GLN 107 lone 1 69 - 1 - ?HB3 LEU 73 - HE21 GLN 407 lone 1 69 - 1 - Peak 1240 from n15no.peaks (0.90, 7.49, 112.33 ppm; 3.77 A): 6 out of 22 assignments used, quality = 0.84: QD2 LEU 118 + HE21 GLN 407 OK 41 89 - 46 - 3915=7, 3934/2.3=7, 2.1/3920=6, 3.1/1239=6...(12) QD2 LEU 118 + HE21 GLN 107 OK 41 89 - 46 - 3934/2.3=7, 3915=7, 2.1/3920=6, 3.1/1239=6...(12) QQG VAL 104 + HE21 GLN 407 OK 24 68 - 36 - 2.3/489=7, ~3588=4, ~488=4, 1.9/1238=4...(13) QQG VAL 104 + HE21 GLN 107 OK 24 68 - 36 - 2.3/489=7, ~3588=4, ~488=4, 1.9/1238=4...(14) QG1 VAL 88 + HE21 GLN 107 OK 12 98 - 12 - 2.1/1237=5, ~1241=3, 1244/1.7=2 QG1 VAL 88 + HE21 GLN 407 OK 12 98 - 12 - 2.1/1237=5, ~1241=3, 1244/1.7=2 HB3 LEU 96 - HE21 GLN 107 poor 10 78 - 13 - ~3619=5, 1244/1.7=2, 3618/2.3=1, 4.8/505=1 HB3 LEU 96 - HE21 GLN 407 poor 9 78 - 12 - ~3619=5, 1244/1.7=2, 3618/2.3=1, 4.8/505=1 QG2 VAL 77 - HE21 GLN 107 lone 9 96 - 9 - 1244/1.7=1 QG2 ILE 100 - HE21 GLN 107 lone 9 100 - 9 - 1244/1.7=1 QG2 ILE 100 - HE21 GLN 407 lone 8 100 - 8 - 1244/1.7=1 QG1 VAL 77 - HE21 GLN 107 lone 8 100 - 8 - 1244/1.7=1 QG2 VAL 77 - HE21 GLN 407 lone 7 96 - 7 - QD1 ILE 100 - HE21 GLN 107 lone 6 87 - 7 - ?HB3 LEU 73 - HE21 GLN 107 lone 6 100 - 6 - 1244/1.7=1 QD1 ILE 100 - HE21 GLN 407 lone 6 87 - 7 - QG1 VAL 77 - HE21 GLN 407 lone 6 100 - 6 - QD2 LEU 86 - HE21 GLN 107 lone 6 99 - 6 - ?HB3 LEU 73 - HE21 GLN 407 lone 6 100 - 6 - 1244/1.7=1 QD2 LEU 86 - HE21 GLN 407 lone 5 99 - 5 - QD1 LEU 122 - HE21 GLN 107 lone 1 60 - 2 - QD1 LEU 122 - HE21 GLN 407 lone 1 60 - 2 - Peak 1241 from n15no.peaks (2.33, 6.90, 112.33 ppm; 4.08 A): 0 out of 14 assignments used, low quality = 0.39: HB VAL 88 - HE22 GLN 107 OK 13 99 - 13 - 1237/1.7=6, 2.1/1244=2, ~1240=1, 1246/6.5=1 HB VAL 88 - HE22 GLN 407 OK 12 99 - 12 - 1237/1.7=5, 2.1/1244=2, ~1240=1 HB2 PRO 126 - HE22 GLN 107 OK 11 87 - 12 - 1237/1.7=5, 1.8/1243=2, 3.0/488=1, ~1238=1 HB2 PRO 126 - HE22 GLN 407 OK 11 87 - 12 - 1237/1.7=4, 1.8/1243=2, 3.0/488=1, ~1238=1 QG GLU 99 - HE22 GLN 107 poor 10 99 - 10 - 1237/1.7=4 QG GLU 99 - HE22 GLN 407 lone 10 99 - 10 - 1237/1.7=4 HB2 LEU 87 - HE22 GLN 107 lone 8 100 - 8 - 1237/1.7=3, 1246/6.5=2 HB2 LEU 87 - HE22 GLN 407 lone 7 100 - 7 - 1237/1.7=3, 1246/6.8=1 HG3 GLU 60 - HE22 GLN 107 lone 6 73 - 7 - 4.8/512=2, 1237/1.7=2 HG3 GLU 60 - HE22 GLN 407 lone 5 73 - 7 - 4.8/512=2, 1237/1.7=2 QG GLU 125 - HE22 GLN 107 lone 3 68 - 5 - 1237/1.7=1, 4.4/488=1 QG GLU 125 - HE22 GLN 407 lone 3 68 - 4 - 1237/1.7=1, 4.4/488=1 HG2 GLU 41 - HE22 GLN 107 lone 2 93 - 2 - 1237/1.7=1 HG2 GLU 41 - HE22 GLN 407 lone 2 93 - 2 - 1237/1.7=1 Peak 1242 from n15no.peaks (2.45, 6.90, 112.33 ppm; 3.78 A): 2 out of 14 assignments used, quality = 0.96: QG GLN 107 + HE22 GLN 107 OK 92 92 - 100 - 2.3=100 QG GLN 107 + HE22 GLN 407 OK 46 92 - 50 - 2.3/510=8, 3624/1.7=7, ~510=5, ~511=5...(17) QG GLN 82 - HE22 GLN 407 OK 17 99 - 17 - 2932/1.7=5, 3.3/503=2, 2.1/1243=2, ~308=2...(8) QG GLN 82 - HE22 GLN 107 OK 17 99 - 17 - 2932/1.7=5, 3.3/503=2, 2.1/1243=2, ~308=1...(8) HG3 GLN 71 - HE22 GLN 407 OK 17 100 - 17 - 2932/1.7=5, ~3625=3, 470/3.9=2, 2620/5.9=2...(6) HG3 GLN 71 - HE22 GLN 107 OK 17 100 - 17 - 2932/1.7=5, ~3625=3, 2620/5.6=2, 470/4.0=2...(6) HG3 GLN 59 - HE22 GLN 107 lone 9 100 - 9 - 5.1/512=1, 2217=1, 1.8/2221=1 HG3 GLN 59 - HE22 GLN 407 lone 9 100 - 9 - 5.1/512=1, 2217=1, 1.8/2221=1 QB GLU 90 - HE22 GLN 107 lone 2 87 - 2 - QB GLU 90 - HE22 GLN 407 lone 2 87 - 2 - HG2 GLU 113 - HE22 GLN 107 lone 2 96 - 2 - HG2 GLU 113 - HE22 GLN 407 lone 2 96 - 2 - HG3 GLN 64 - HE22 GLN 407 lone 1 60 - 1 - HG3 GLN 64 - HE22 GLN 107 lone 1 60 - 1 - Peak 1243 from n15no.peaks (1.98, 6.90, 112.33 ppm; 4.55 A): 10 out of 30 assignments used, quality = 0.91: HB VAL 104 + HE22 GLN 107 OK 42 97 - 43 - 3.0/488=8, ~3573=6, ~489=6, 4.4/512=6...(11) HB VAL 104 + HE22 GLN 407 OK 41 97 - 42 - 3.0/488=7, ~3573=6, ~489=6, 4.4/512=6...(11) QB GLN 82 + HE22 GLN 407 OK 19 76 - 25 - ~2932=4, 2.1/1242=3, 2.5/503=3, ~3625=3...(9) QB GLN 82 + HE22 GLN 107 OK 19 76 - 24 - ~2932=4, 2.1/1242=3, 2.5/503=3, ~3625=3...(9) HB3 PRO 126 + HE22 GLN 107 OK 15 99 - 15 - 1.8/1241=5, ~1237=4, 1238/1.7=2, 3.0/488=2 HB3 PRO 126 + HE22 GLN 407 OK 15 99 - 15 - 1.8/1241=5, ~1237=4, 1238/1.7=2, 3.0/488=2 HB2 PRO 109 + HE22 GLN 107 OK 13 92 - 14 - 1238/1.7=2, 3702/6.7=2, 6.0/504=2, ~3708=2...(6) HB2 ARG 103 + HE22 GLN 107 OK 13 83 - 16 - 5.8/488=4, 6.3/512=4, ~507=3, 4.8/3579=2 HB2 ARG 103 + HE22 GLN 407 OK 13 83 - 16 - 5.8/488=4, 6.3/512=4, ~507=3, 4.8/3579=2 HB2 PRO 109 + HE22 GLN 407 OK 13 92 - 14 - 1238/1.7=2, 3702/6.9=2, ~3708=2, 1061/3.9=2...(6) HB3 PRO 98 - HE22 GLN 107 poor 10 95 - 10 - 1.8/3443=2, 6.5/1241=1, ~507=1, 1238/1.7=1 HB3 PRO 98 - HE22 GLN 407 poor 10 95 - 10 - 1.8/3443=2, 6.5/1241=1, ~507=1, 1238/1.7=1 QG PRO 75 - HE22 GLN 107 lone 7 97 - 8 - 1238/1.7=2, ~508=1, 3.5/504=1 QG PRO 75 - HE22 GLN 407 lone 7 97 - 7 - 1238/1.7=2, ~508=1, 3.5/504=1 QB ARG 70 - HE22 GLN 107 lone 7 100 - 7 - ~505=1, 1238/1.7=1, 6.7/1242=1 QB ARG 123 - HE22 GLN 107 lone 6 100 - 6 - HB3 GLU 60 - HE22 GLN 107 lone 6 60 - 10 - 4.0/512=3, 3.0/1241=2, ~1237=1 HB3 GLU 60 - HE22 GLN 407 lone 6 60 - 10 - 4.0/512=3, 3.0/1241=2, ~1237=1 QB GLU 76 - HE22 GLN 107 lone 6 92 - 6 - ~507=1, 1238/1.7=1 QB ARG 123 - HE22 GLN 407 lone 6 100 - 6 - QB ARG 70 - HE22 GLN 407 lone 6 100 - 6 - 6.7/1242=1 QB GLU 76 - HE22 GLN 407 lone 5 92 - 6 - ~507=1, 1238/1.7=1 HB3 GLN 101 - HE22 GLN 107 lone 3 71 - 5 - HB3 GLN 101 - HE22 GLN 407 lone 3 71 - 5 - HG LEU 93 - HE22 GLN 407 lone 2 81 - 2 - HG LEU 93 - HE22 GLN 107 lone 2 81 - 2 - HB2 LEU 65 - HE22 GLN 107 lone 1 60 - 2 - HB2 LEU 65 - HE22 GLN 407 lone 1 60 - 2 - HB2 GLU 53 - HE22 GLN 107 lone 1 100 - 1 - HB2 GLU 53 - HE22 GLN 407 lone 1 100 - 1 - Peak 1244 from n15no.peaks (0.90, 6.90, 112.33 ppm; 3.85 A): 8 out of 20 assignments used, quality = 0.89: QD2 LEU 118 + HE22 GLN 407 OK 42 97 - 44 - 3934/2.3=8, 3915/1.7=7, 3933/3.9=7, 3914=5...(10) QD2 LEU 118 + HE22 GLN 107 OK 42 97 - 44 - 3934/2.3=8, 3915/1.7=7, 3933/4.0=7, 3914=5...(10) QD1 LEU 118 + HE22 GLN 407 OK 25 63 - 40 - 3618/2.3=6, ~3915=5, 2.1/3914=5, 3935/3.9=5...(10) QD1 LEU 118 + HE22 GLN 107 OK 25 63 - 40 - 3618/2.3=6, ~3915=5, 2.1/3914=5, ~3934=5...(10) QG1 VAL 88 + HE22 GLN 107 OK 14 100 - 14 - 2.1/1241=4, ~1237=3, 1240/1.7=2, 2760=1 QG1 VAL 88 + HE22 GLN 407 OK 13 100 - 13 - 2.1/1241=4, ~1237=3, 1240/1.7=2, 2760=1 HB3 LEU 96 + HE22 GLN 107 OK 12 90 - 13 - ~3619=6, 3618/2.3=2, 1240/1.7=1 HB3 LEU 96 + HE22 GLN 407 OK 11 90 - 12 - ~3619=5, 3618/2.3=1, 1240/1.7=1 QG2 ILE 100 - HE22 GLN 107 lone 10 100 - 10 - 1240/1.7=1 QG2 ILE 100 - HE22 GLN 407 lone 9 100 - 9 - 1240/1.7=1 QG1 VAL 77 - HE22 GLN 107 lone 8 100 - 8 - 1240/1.7=1 QG2 VAL 77 - HE22 GLN 107 lone 8 87 - 9 - 1240/1.7=1 QG1 VAL 77 - HE22 GLN 407 lone 7 100 - 7 - ?HB3 LEU 73 - HE22 GLN 107 lone 6 100 - 6 - 1240/1.7=1 QG2 VAL 77 - HE22 GLN 407 lone 6 87 - 7 - ?HB3 LEU 73 - HE22 GLN 407 lone 6 100 - 6 - 1240/1.7=1, 3618/2.3=1 QD1 ILE 100 - HE22 GLN 107 lone 5 73 - 7 - QD1 ILE 100 - HE22 GLN 407 lone 5 73 - 7 - QD2 LEU 86 - HE22 GLN 107 lone 5 93 - 5 - QD2 LEU 86 - HE22 GLN 407 lone 5 93 - 5 - Peak 1245 from n15no.peaks (2.42, 8.02, 116.42 ppm; 4.85 A): 2 out of 16 assignments used, quality = 0.97: QG GLN 107 + H ARG 108 OK 95 95 - 100 - 4.4=100 QG GLN 107 + H ARG 408 OK 53 95 - 56 - 4.4/491=11, 1232/4.6=8, 470/4.0=8, 1424/3.6=7...(18) HG3 GLN 71 - H ARG 408 OK 15 73 - 20 - 2620/3.6=4, 470/4.0=3, 2932/4.6=3, 2932/6.8=2...(8) HG3 GLN 71 - H ARG 108 OK 14 73 - 19 - 2620/3.6=4, 470/4.0=3, 2932/4.6=2, 2932/6.5=2...(8) QG GLN 82 - H ARG 408 OK 13 83 - 16 - 2620/3.6=3, 2932/4.6=2, 470/4.0=2, 2932/6.8=2 QG GLN 82 - H ARG 108 OK 13 83 - 16 - 2620/3.6=3, 2932/4.6=2, 2932/6.5=2, 470/4.0=2 QG GLN 105 - H ARG 108 lone 6 71 - 9 - 7.7/491=6, 1418/5.9=2 QG GLN 105 - H ARG 408 lone 6 71 - 8 - 7.7/491=4, 3.3/500=1 HG2 GLU 60 - H ARG 408 lone 5 85 - 6 - 1.8/1246=2 HG2 GLU 60 - H ARG 108 lone 5 85 - 6 - 1.8/1246=2 HG3 GLN 59 - H ARG 108 lone 5 73 - 6 - HG3 GLN 59 - H ARG 408 lone 5 73 - 6 - HB2 PRO 98 - H ARG 408 lone 5 68 - 7 - 6.5/1246=2, 2.3/499=1 HB2 PRO 98 - H ARG 108 lone 5 68 - 7 - 6.5/1246=2, 2.3/499=1 HG2 GLU 81 - H ARG 408 lone 3 99 - 3 - HG2 GLU 81 - H ARG 108 lone 3 99 - 3 - Peak 1246 from n15no.peaks (2.33, 8.02, 116.42 ppm; 4.34 A): 0 out of 14 assignments used, low quality = 0.23: HB2 LEU 87 - H ARG 108 OK 12 100 - 12 - 3129/3.9=2, 3.1/3097=2, 1237/6.5=1, 1241/6.5=1 HB2 LEU 87 - H ARG 408 OK 12 100 - 12 - 3129/4.0=2, 3.1/3097=2 HB VAL 88 - H ARG 108 lone 9 99 - 9 - 1237/6.5=2, 1241/6.5=2, 2.1/1251=1 HB VAL 88 - H ARG 408 lone 9 99 - 9 - 1237/6.8=2, 1241/6.8=1, 2.1/1251=1 QG GLU 99 - H ARG 108 lone 8 99 - 8 - 1241/6.5=1, 1237/6.5=1, 3.4/499=1 QG GLU 99 - H ARG 408 lone 8 99 - 8 - 3.4/499=1, 1241/6.8=1, 1237/6.8=1 HB2 PRO 126 - H ARG 108 lone 5 87 - 6 - 1237/6.5=1, 1241/6.5=1 HB2 PRO 126 - H ARG 408 lone 5 87 - 6 - 1237/6.8=1, 1241/6.8=1 QG GLU 125 - H ARG 408 lone 4 68 - 5 - QG GLU 125 - H ARG 108 lone 4 68 - 5 - HG2 GLU 41 - H ARG 108 lone 3 93 - 4 - HG2 GLU 41 - H ARG 408 lone 3 93 - 4 - HG3 GLU 60 - H ARG 108 lone 3 73 - 5 - HG3 GLU 60 - H ARG 408 lone 3 73 - 4 - Peak 1247 from n15no.peaks (2.12, 8.02, 116.42 ppm; 4.89 A): 8 out of 32 assignments used, quality = 0.90: HG2 PRO 109 + H ARG 108 OK 48 83 - 57 - 6.7=38, 2.3/501=19, 473/5.9=4, 1.8/1249=3...(8) HG2 PRO 109 + H ARG 408 OK 34 83 - 42 - 2.3/501=12, 2.3/3709=8, 3676/4.8=4, 3672/4.8=3...(15) QB GLU 114 + H ARG 408 OK 21 96 - 22 - 3856/5.9=6, 3857/4.6=3, 3861/7.4=3, 3676/4.8=1 QB GLU 114 + H ARG 108 OK 20 96 - 21 - 3856/5.9=6, 3857/4.6=3, 3861/7.1=3, 3676/4.8=1 QB GLU 85 + H ARG 108 OK 19 100 - 19 - 3043/7.1=5, 3041/4.6=3, 8.1/1246=1, 6.0/3079=1 QB GLU 85 + H ARG 408 OK 19 100 - 19 - 3043/7.4=4, 3041/4.6=4, 8.1/1246=1, 6.0/3079=1 QB GLN 71 + H ARG 408 OK 16 92 - 18 - 5.2/501=2, 2.5/1245=2, 2.5/500=2, 2612/4.3=1...(8) QB GLN 71 + H ARG 108 OK 16 92 - 17 - 5.2/501=2, 2.5/1245=2, 2.5/500=2, 2612/4.4=1...(6) HB2 PRO 112 - H ARG 408 OK 15 63 - 24 - 3.0/499=5, 1.8/1248=3, 2.3/500=2, 7.1/487=2...(11) HB2 LEU 118 - H ARG 408 OK 15 100 - 15 - 3.1/1251=3, 3.1/1251=2, 3672/4.8=2, 3676/4.8=2 HB2 PRO 112 - H ARG 108 OK 14 63 - 23 - 3.0/499=5, 1.8/1248=3, 2.3/500=2, 7.1/487=2...(9) HB2 LEU 118 - H ARG 108 OK 14 100 - 15 - 3.1/1251=3, 3.1/1251=2, 3672/4.8=2, 3676/4.8=2 HG3 MET 83 - H ARG 408 OK 11 73 - 15 - 4.1/501=2, 691/4.8=2, 2953/4.1=2, 3.3/1249=2 HG3 MET 83 - H ARG 108 OK 11 73 - 15 - 4.1/501=2, 691/4.8=2, 3.3/1249=1, 2953/4.3=1 HB2 GLU 60 - H ARG 108 lone 5 100 - 5 - 3.0/1246=1 HB2 GLU 60 - H ARG 408 lone 5 100 - 5 - 3.0/1246=1 QB GLN 59 - H ARG 408 lone 5 90 - 5 - QB GLN 59 - H ARG 108 lone 5 90 - 5 - HG3 PRO 98 - H ARG 408 lone 5 73 - 6 - 7.2/1246=1, 3.8/499=1 HG3 PRO 98 - H ARG 108 lone 5 73 - 6 - 7.2/1246=1, 3.8/499=1 HB3 GLN 64 - H ARG 408 lone 4 92 - 4 - HB3 GLN 64 - H ARG 108 lone 4 92 - 4 - HG3 PRO 97 - H ARG 408 lone 3 68 - 5 - 7.8/1246=1 HG3 PRO 97 - H ARG 108 lone 3 68 - 5 - 7.8/1246=1 QB GLU 67 - H ARG 408 lone 3 100 - 3 - QB GLU 67 - H ARG 108 lone 3 100 - 3 - HG3 PRO 40 - H ARG 408 lone 2 92 - 2 - HG3 PRO 40 - H ARG 108 lone 2 92 - 2 - QG GLU 90 - H ARG 108 lone 1 93 - 1 - QG GLU 90 - H ARG 408 lone 1 93 - 1 - QG GLU 53 - H ARG 408 lone 1 65 - 1 - QG GLU 53 - H ARG 108 lone 1 65 - 1 - Peak 1248 from n15no.peaks (1.92, 8.02, 116.42 ppm; 4.04 A): 6 out of 26 assignments used, quality = 0.80: HB2 ARG 74 + H ARG 408 OK 41 100 - 41 - 2.5/1250=12, 3.0/499=8, 1.8/2672=6, 3.2/502=5...(9) HB2 ARG 74 + H ARG 108 OK 40 100 - 41 - 2.5/1250=12, 3.0/499=8, 1.8/2672=5, 3.2/502=5...(9) HB3 PRO 112 + H ARG 408 OK 15 96 - 16 - 3.0/499=4, 2.3/500=2, 7.1/487=1, 1.8/1247=1 HB3 PRO 112 + H ARG 108 OK 14 96 - 15 - 3.0/499=4, 2.3/500=2, 1255/7.1=1, 1.8/1247=1 HG LEU 122 + H ARG 408 OK 11 93 - 12 - 3.0/1250=2, 2.1/3079=2, 897/2.9=1 HG LEU 122 + H ARG 108 OK 11 93 - 12 - 3.0/1250=2, 2.1/3079=2, 897/3.0=1 HG LEU 118 - H ARG 408 lone 8 93 - 8 - 2.1/1251=2, 2.1/1251=2, 3910/2.9=1 HG LEU 118 - H ARG 108 lone 7 93 - 8 - 2.1/1251=2, 2.1/1251=2, 3910/3.0=1 HB3 GLU 113 - H ARG 108 lone 5 100 - 5 - 3827/7.1=1 HB3 GLU 113 - H ARG 408 lone 5 100 - 5 - HB2 ARG 124 - H ARG 408 lone 5 76 - 6 - HB2 ARG 124 - H ARG 108 lone 5 76 - 6 - HB3 GLU 125 - H ARG 408 lone 5 92 - 5 - 2.5/1246=1 HB3 GLU 125 - H ARG 108 lone 4 92 - 5 - 2.5/1246=1 QB ARG 46 - H ARG 408 lone 4 100 - 4 - QB ARG 46 - H ARG 108 lone 4 100 - 4 - QB ALA 61 - H ARG 408 lone 4 65 - 5 - QB ALA 61 - H ARG 108 lone 4 65 - 5 - HB3 ARG 103 - H ARG 408 lone 3 100 - 3 - 5.7/499=1 HB3 ARG 103 - H ARG 108 lone 3 100 - 3 - 5.7/499=1 HB2 LEU 93 - H ARG 108 lone 2 97 - 2 - HB2 LEU 93 - H ARG 408 lone 2 97 - 2 - HB3 GLU 81 - H ARG 408 lone 2 85 - 2 - HB3 GLU 81 - H ARG 108 lone 2 85 - 2 - HB2 LEU 65 - H ARG 408 lone 1 68 - 1 - HB2 LEU 65 - H ARG 108 lone 1 68 - 1 - Peak 1249 from n15no.peaks (1.78, 8.02, 116.42 ppm; 4.07 A): 2 out of 30 assignments used, quality = 0.97: HB2 ARG 108 + H ARG 108 OK 95 95 - 100 - 3.9=100 HB2 ARG 108 + H ARG 408 OK 49 95 - 52 - 4.8/501=5, 2.5/3649=4, 1285/4.1=4, ~1275=4...(23) HB3 ARG 74 - H ARG 408 OK 37 81 - 46 - 2.5/1250=13, 3.0/499=8, 1.8/1248=8, 2672=6...(10) HB3 ARG 74 - H ARG 108 OK 37 81 - 46 - 2.5/1250=13, 3.0/499=8, 1.8/1248=7, 2672=5...(10) HG3 PRO 109 - H ARG 108 OK 26 63 - 42 - 6.7=22, 2.3/501=15, 1.8/1247=4, 1276/3.0=2...(6) HG3 PRO 109 - H ARG 408 OK 22 63 - 35 - 2.3/501=10, 2.3/3709=6, 3683/4.8=5, 3684/4.8=4...(11) HG2 ARG 78 - H ARG 408 OK 20 99 - 21 - 2829=3, 2816/4.0=2, 2815/4.1=2, 3.0/2826=2...(7) HG2 ARG 78 - H ARG 108 OK 20 99 - 20 - 2829=2, 2816/3.9=2, 2815/4.3=2, 3.0/2826=2...(6) QE MET 83 - H ARG 408 OK 19 100 - 19 - 1640/4.8=2, 1645/4.1=2, 1643/3.6=2, 5.3/501=1 QE MET 83 - H ARG 108 OK 18 100 - 18 - 1640/4.8=2, 1645/4.3=2, 1643/3.6=1, 5.3/501=1 QB ARG 48 - H ARG 408 OK 14 99 - 14 - ~147=3, 1993=2, 3.2/135=2, ~3660=2 QB ARG 48 - H ARG 108 OK 14 99 - 14 - ~147=3, 1993=2, 3.2/135=2, ~3660=2 HB2 LEU 86 - H ARG 108 OK 11 96 - 12 - 3.1/3079=2, 6.0/1246=2 HB2 LEU 86 - H ARG 408 OK 11 96 - 12 - 3.1/3079=2, 6.0/1246=2 QB LEU 84 - H ARG 408 poor 8 81 - 10 - 5.4/501=1 QB LEU 84 - H ARG 108 poor 8 81 - 10 - 5.4/501=1 HG3 ARG 123 - H ARG 408 lone 6 73 - 8 - 3.9/4047=2 HG3 ARG 123 - H ARG 108 lone 6 73 - 8 - 3.9/4047=2 HB3 ARG 124 - H ARG 408 lone 5 78 - 7 - HB3 ARG 124 - H ARG 108 lone 5 78 - 7 - HG LEU 86 - H ARG 108 lone 4 60 - 7 - 2.1/3079=2, 7.6/1246=1 HG LEU 86 - H ARG 408 lone 4 60 - 7 - 2.1/3079=2, 7.6/1246=1 HB3 GLU 41 - H ARG 408 lone 4 85 - 4 - 3.0/1246=1 HB3 GLU 41 - H ARG 108 lone 4 85 - 4 - 3.0/1246=1 HB2 LEU 62 - H ARG 408 lone 2 73 - 3 - HB2 LEU 62 - H ARG 108 lone 2 73 - 3 - HB2 LEU 45 - H ARG 408 lone 2 81 - 3 - HB2 LEU 45 - H ARG 108 lone 2 81 - 3 - HB3 GLU 53 - H ARG 408 lone 1 93 - 1 - HB3 GLU 53 - H ARG 108 lone 1 93 - 1 - Peak 1250 from n15no.peaks (1.58, 8.02, 116.42 ppm; 3.79 A): 2 out of 14 assignments used, quality = 0.69: QG ARG 74 + H ARG 408 OK 44 100 - 44 - 2673=8, 3.4/499=6, 2.5/1248=6, 2.1/502=5...(14) QG ARG 74 + H ARG 108 OK 44 100 - 44 - 2673=8, 3.4/499=6, 2.5/1248=6, 2.1/502=5...(14) HB3 LEU 122 - H ARG 408 lone 9 90 - 9 - 3.0/1248=1, 3.1/3079=1 HB3 LEU 122 - H ARG 108 lone 9 90 - 9 - 3.0/1248=1, 3.1/3079=1 HG12 ILE 100 - H ARG 108 lone 6 99 - 6 - HG12 ILE 100 - H ARG 408 lone 6 99 - 6 - QB ALA 43 - H ARG 408 lone 2 73 - 2 - QB ALA 43 - H ARG 108 lone 2 73 - 2 - QG ARG 66 - H ARG 408 lone 1 99 - 1 - QG ARG 66 - H ARG 108 lone 1 99 - 1 - QB ALA 95 - H ARG 408 lone 1 65 - 2 - QB ALA 95 - H ARG 108 lone 1 65 - 2 - ?HB3 LEU 73 - H ARG 408 lone 0 50 - 0 - ?HB3 LEU 73 - H ARG 108 lone 0 50 - 0 - Peak 1251 from n15no.peaks (0.91, 8.02, 116.42 ppm; 4.84 A): 6 out of 20 assignments used, quality = 0.96: QD2 LEU 118 + H ARG 408 OK 46 100 - 47 - 3933/4.0=10, 3939/4.8=8, 3934/4.3=7, 3915/4.6=5...(17) QD2 LEU 118 + H ARG 108 OK 46 100 - 46 - 3933/4.0=10, 3939/4.8=8, 3934/4.4=7, 3915/4.6=5...(16) QG1 VAL 77 + H ARG 108 OK 41 99 - 41 - 3646/3.9=3, 2.1/1738=3, 2.1/2759=3, 3645/3.9=3...(22) QG1 VAL 77 + H ARG 408 OK 40 99 - 41 - 2.1/1738=3, 2.1/2759=3, 4.0/293=3, 3629/4.1=3...(22) QD1 LEU 118 + H ARG 408 OK 36 81 - 44 - 3935/4.0=9, 3940/4.8=8, 3936/4.3=6, 3924/5.9=6...(16) QD1 LEU 118 + H ARG 108 OK 35 81 - 43 - 3935/4.0=9, 3940/4.8=8, 3936/4.4=6, 3924/5.9=6...(16) QG2 VAL 77 - H ARG 108 OK 32 71 - 46 - 1733/6.2=6, 1734/6.2=5, 1729/4.3=5, 3646/3.9=3...(19) QG2 VAL 77 - H ARG 408 OK 32 71 - 46 - 1733/6.3=5, 1729/4.1=5, 1734/6.3=4, 3646/4.0=3...(19) ?HB3 LEU 73 - H ARG 408 OK 21 100 - 21 - 3670/4.8=2, 3675/4.8=2, 1235/4.6=1, 3645/4.0=1...(9) QG2 ILE 100 - H ARG 108 OK 20 97 - 21 - 3.2/1250=2, 6.6/1246=2, ~3484=1, 1235/4.6=1 QG2 ILE 100 - H ARG 408 OK 20 97 - 20 - 3.2/1250=2, 6.6/1246=1, ~3484=1, 1235/4.6=1 ?HB3 LEU 73 - H ARG 108 OK 19 100 - 19 - 3670/4.8=2, 3675/4.8=1, 1235/4.6=1, 3645/3.9=1...(7) QG1 VAL 88 - H ARG 408 OK 19 100 - 19 - 2.1/1246=4, 6.9/1246=2 QG1 VAL 88 - H ARG 108 OK 19 100 - 19 - 2.1/1246=4, 6.9/1246=2 QD2 LEU 86 - H ARG 108 OK 17 81 - 21 - 6.5/1246=2, 3079=2, 3675/4.8=1, 3052/4.0=1 QD2 LEU 86 - H ARG 408 OK 17 81 - 21 - 3079=2, 6.5/1246=2, 3675/4.8=1, 3052/4.0=1 HB3 LEU 96 - H ARG 108 OK 12 98 - 12 - 3618/4.4=2, 3615/4.0=2, 3335/4.8=1 HB3 LEU 96 - H ARG 408 OK 12 98 - 12 - 3618/4.3=2, 3615/4.0=1, 3335/4.8=1 QD1 LEU 93 - H ARG 408 poor 7 73 - 10 - 3275/4.8=3 QD1 LEU 93 - H ARG 108 lone 7 73 - 10 - 3275/4.8=3 Peak 1252 from n15no.peaks (2.38, 8.92, 107.40 ppm; 5.04 A): 6 out of 20 assignments used, quality = 0.92: HG2 GLU 114 + H GLY 410 OK 56 95 - 60 - 3868/4.6=10, 3867/3.6=9, 2.5/3861=9, 4.8/539=8...(19) HG2 GLU 114 + H GLY 110 OK 55 95 - 58 - 3868/4.6=10, 3867/3.6=8, 2.5/3861=8, 4.8/539=8...(19) HG2 GLU 85 + H GLY 410 OK 32 95 - 34 - 2.5/3043=13, 3039/4.6=8, 3034/3.6=6, 1.8/1253=5 HG2 GLU 85 + H GLY 110 OK 31 95 - 33 - 2.5/3043=13, 3039/4.6=8, 3034/3.6=6, 1.8/1253=5 HB2 PRO 58 + H GLY 410 OK 10 90 - 11 - 1259/4.6=1 HB2 PRO 58 + H GLY 110 OK 10 90 - 11 - QG GLN 105 - H GLY 110 lone 4 76 - 6 - 7.7/538=2 QG GLN 105 - H GLY 410 lone 4 76 - 6 - 7.7/538=2 HG2 GLU 67 - H GLY 410 lone 4 100 - 4 - HG2 GLU 67 - H GLY 110 lone 4 100 - 4 - HB2 PRO 98 - H GLY 410 lone 4 78 - 5 - HB2 PRO 98 - H GLY 110 lone 4 78 - 5 - HG2 GLU 76 - H GLY 410 lone 3 97 - 3 - HG2 GLU 76 - H GLY 110 lone 3 97 - 3 - HG2 GLU 60 - H GLY 410 lone 3 60 - 4 - HG2 GLU 60 - H GLY 110 lone 3 60 - 4 - HG2 GLN 101 - H GLY 410 lone 2 100 - 2 - HG2 GLN 101 - H GLY 110 lone 2 100 - 2 - HG3 GLU 60 - H GLY 410 lone 2 76 - 3 - HG3 GLU 60 - H GLY 110 lone 2 76 - 3 - Peak 1253 from n15no.peaks (2.24, 8.92, 107.40 ppm; 4.58 A): 6 out of 24 assignments used, quality = 0.90: HG3 GLU 113 + H GLY 410 OK 39 89 - 44 - 3820=6, 5.4/539=6, 3.0/1255=4, 1.8/3818=4...(18) HG3 GLU 113 + H GLY 110 OK 37 89 - 42 - 5.4/539=6, 3820=5, 3.0/3827=4, 1.8/3818=3...(18) HG3 GLU 114 + H GLY 410 OK 29 60 - 49 - 1.8/1252=8, 2.5/3861=8, 4.8/539=7, 3866=6...(17) HG3 GLU 114 + H GLY 110 OK 29 60 - 48 - 1.8/1252=8, 2.5/3861=7, 4.8/539=6, 5.2/540=6...(16) HG3 GLU 85 + H GLY 410 OK 27 87 - 31 - 2.5/3043=11, 3036/4.6=8, 3035/3.6=6, 1.8/1252=4 HG3 GLU 85 + H GLY 110 OK 27 87 - 31 - 2.5/3043=11, 3036/4.6=8, 3035/3.6=6, 1.8/1252=4 HB2 LEU 89 - H GLY 410 poor 8 71 - 11 - 3.1/1258=4, ~3713=2, ~3715=2 HB2 LEU 89 - H GLY 110 poor 8 71 - 11 - 3.1/1258=4, ~3713=2, ~3715=2 HB2 MET 83 - H GLY 410 lone 6 81 - 8 - 8.2/3043=3, 312/5.6=2 HB2 MET 83 - H GLY 110 lone 6 81 - 8 - 8.2/3043=3, 312/5.6=2 HG2 PRO 58 - H GLY 110 lone 5 83 - 6 - 2.3/1252=1 HG2 PRO 58 - H GLY 410 lone 5 83 - 6 - 2.3/1252=1 HB VAL 119 - H GLY 110 lone 3 60 - 5 - 6.6/1257=1, 6.6/1257=1, 7.5/539=1 HB VAL 119 - H GLY 410 lone 3 60 - 5 - 6.6/1257=1, 6.6/1257=1, 7.5/539=1 HG3 GLU 81 - H GLY 410 lone 3 81 - 4 - 4.9/539=1 HG3 GLU 81 - H GLY 110 lone 3 81 - 4 - 4.9/539=1 HG3 GLU 67 - H GLY 110 lone 3 95 - 3 - HG3 GLU 67 - H GLY 410 lone 3 95 - 3 - HG2 PRO 40 - H GLY 110 lone 3 68 - 4 - 6.0/560=1 HG2 PRO 40 - H GLY 410 lone 3 68 - 4 - 6.0/560=1 QG GLU 54 - H GLY 110 lone 2 76 - 3 - QG GLU 54 - H GLY 410 lone 2 76 - 3 - HB2 PRO 38 - H GLY 110 lone 1 68 - 1 - HB2 PRO 38 - H GLY 410 lone 1 68 - 1 - Peak 1254 from n15no.peaks (2.11, 8.92, 107.40 ppm; 3.76 A): 5 out of 32 assignments used, quality = 0.97: HG2 PRO 109 + H GLY 110 OK 57 99 - 57 - 5.0=41, 3.8/560=13, 1.8/1256=4, 7.8/538=2...(7) QB GLU 114 + H GLY 410 OK 52 100 - 52 - 3857/4.6=8, 3861=7, 3856/3.6=7, 3.4/539=5...(18) QB GLU 114 + H GLY 110 OK 50 100 - 50 - 3857/4.6=7, 3861=7, 3856/3.6=6, 3.4/539=5...(17) HB2 PRO 112 + H GLY 410 OK 46 93 - 49 - 1.8/1255=5, 6.0/559=4, 3.0/562=4, 7.1/538=3...(30) HB2 PRO 112 + H GLY 110 OK 42 93 - 45 - 6.0/559=5, 1.8/1255=4, 3.0/562=4, 7.1/538=3...(22) HG2 PRO 109 - H GLY 410 OK 39 99 - 40 - 3.8/560=8, 2.3/3695=4, 2.3/3694=4, 477/4.3=3...(16) QB GLU 85 - H GLY 410 OK 24 97 - 25 - 3043=8, 3041/4.6=6, 2.5/1252=3, 2.5/1253=2...(6) QB GLU 85 - H GLY 110 OK 23 97 - 24 - 3043=8, 3041/4.6=5, 2.5/1252=3, 2.5/1253=2...(6) HB2 LEU 118 - H GLY 110 OK 15 98 - 15 - 3.1/1257=2, 3.9/539=2, 3.1/1257=1, 477/3.9=1...(6) HB2 LEU 118 - H GLY 410 OK 15 98 - 15 - 3.1/1257=2, 3.9/539=2, 3.1/1257=1, 473/3.6=1...(6) QB PRO 75 - H GLY 110 OK 11 76 - 14 - 2696/3.9=5, 477/3.9=2, 473/3.6=1 QB PRO 75 - H GLY 410 OK 10 76 - 14 - 2696/4.3=4, 477/4.3=1, 473/3.6=1 QB GLN 105 - H GLY 110 lone 5 89 - 6 - 6.8/538=1 QB GLN 105 - H GLY 410 lone 5 89 - 6 - QB GLN 59 - H GLY 110 lone 4 100 - 4 - QB GLN 59 - H GLY 410 lone 4 100 - 4 - HG3 PRO 40 - H GLY 110 lone 4 100 - 4 - HG3 PRO 40 - H GLY 410 lone 4 100 - 4 - HG3 PRO 97 - H GLY 110 lone 3 96 - 3 - HG3 PRO 97 - H GLY 410 lone 3 96 - 3 - HG3 PRO 98 - H GLY 110 lone 3 97 - 3 - HG3 PRO 98 - H GLY 410 lone 3 97 - 3 - QB GLU 67 - H GLY 110 lone 3 97 - 3 - QB GLU 67 - H GLY 410 lone 2 97 - 3 - HB2 GLU 60 - H GLY 110 lone 2 93 - 3 - HB2 GLU 60 - H GLY 410 lone 2 93 - 3 - QG GLU 90 - H GLY 410 lone 2 63 - 3 - 6.7/1258=1 QG GLU 90 - H GLY 110 lone 2 63 - 3 - 6.7/1258=1 QB GLN 71 - H GLY 410 lone 1 60 - 2 - QB GLN 71 - H GLY 110 lone 1 60 - 2 - HB3 GLN 64 - H GLY 410 lone 1 60 - 1 - HB3 GLN 64 - H GLY 110 lone 1 60 - 1 - Peak 1255 from n15no.peaks (1.91, 8.92, 107.40 ppm; 4.08 A): 4 out of 26 assignments used, quality = 0.95: HB3 PRO 109 + H GLY 110 OK 65 65 - 100 - 3.9=100 HB3 PRO 112 + H GLY 410 OK 54 100 - 54 - 6.0/559=5, 3.0/562=4, 1.8/1254=4, 3808=4...(31) HB3 PRO 112 + H GLY 110 OK 50 100 - 50 - 6.0/559=6, 3.0/562=4, 1.8/1254=4, 3808=4...(27) HB3 GLU 113 + H GLY 410 OK 43 100 - 43 - 3827=5, 4.6/539=5, 3.0/3820=4, 3.0/562=3...(19) HB3 GLU 113 - H GLY 110 OK 41 100 - 41 - 3827=5, 4.6/539=5, 3.0/1253=4, 3.0/562=3...(19) HB3 PRO 109 - H GLY 410 OK 34 65 - 52 - 2.3/560=13, 1.8/3695=6, ~3711=5, 1018/3.6=5...(15) HG LEU 118 - H GLY 110 OK 11 81 - 13 - 2.1/1257=2, 2.1/1257=2, 5.0/539=2, 3910/3.0=1...(7) HG LEU 118 - H GLY 410 OK 11 81 - 13 - 2.1/1257=2, 2.1/1257=2, 5.0/539=2, 3910/2.9=1...(7) HB2 ARG 74 - H GLY 110 lone 7 99 - 8 - 1248/7.1=2 HB2 ARG 74 - H GLY 410 lone 7 99 - 7 - 1248/7.4=2 QB ALA 61 - H GLY 110 lone 7 83 - 8 - QB ALA 61 - H GLY 410 lone 7 83 - 8 - HB2 LEU 93 - H GLY 410 lone 6 89 - 7 - 3.1/1258=2, ~3713=1, ~3715=1 HB2 LEU 93 - H GLY 110 lone 6 89 - 7 - 3.1/1258=2, ~3713=1, ~3715=1 HG LEU 122 - H GLY 110 lone 3 81 - 4 - HG LEU 122 - H GLY 410 lone 3 81 - 4 - HB3 GLU 81 - H GLY 410 lone 3 68 - 4 - HB3 GLU 81 - H GLY 110 lone 3 68 - 4 - QB ARG 46 - H GLY 410 lone 2 97 - 2 - QB ARG 46 - H GLY 110 lone 2 97 - 2 - HB3 ARG 103 - H GLY 110 lone 2 100 - 2 - HB3 ARG 103 - H GLY 410 lone 2 100 - 2 - HB2 ARG 124 - H GLY 410 lone 2 90 - 2 - HB2 ARG 124 - H GLY 110 lone 2 90 - 2 - HB3 GLU 125 - H GLY 110 lone 1 78 - 1 - HB3 GLU 125 - H GLY 410 lone 1 78 - 1 - Peak 1256 from n15no.peaks (1.77, 8.92, 107.40 ppm; 4.80 A): 4 out of 36 assignments used, quality = 0.95: HG3 PRO 109 + H GLY 110 OK 74 81 - 91 - 5.0=86, 3.8/560=20, 1.8/1254=6, 7.8/538=5...(8) HG3 PRO 109 + H GLY 410 OK 47 81 - 59 - 3.8/560=12, 2.3/3695=8, 3683/5.6=7, 2.3/3694=7...(16) HB2 ARG 108 + H GLY 110 OK 46 99 - 46 - 7.6=25, 6.1/560=11, 3.0/561=4, 3668/5.6=3...(9) HB2 ARG 108 + H GLY 410 OK 36 99 - 37 - 6.1/560=7, 6.7/3695=3, 1262/4.6=3, 6.7/3694=3...(18) HB2 LEU 86 - H GLY 110 OK 18 100 - 18 - 5.8/3043=6, 1262/4.6=2, 7.5/1252=2, 3690/3.9=1...(6) HB2 LEU 86 - H GLY 410 OK 18 100 - 18 - 5.8/3043=6, 1262/4.6=2, 7.5/1252=2, 7.5/1253=1...(6) QB LEU 84 - H GLY 410 OK 15 93 - 17 - 5.1/3043=7, 7.0/1252=2, 7.0/1253=2, 1262/4.6=1 QB LEU 84 - H GLY 110 OK 15 93 - 16 - 5.1/3043=7, 7.0/1252=2, 7.0/1253=1, 1262/4.6=1 QE MET 83 - H GLY 410 OK 11 100 - 11 - 1640/5.6=3, 1644/3.6=2, 3690/4.3=1, 1645/7.4=1 QE MET 83 - H GLY 110 OK 11 100 - 11 - 1640/5.6=3, 1644/3.6=2, 3690/3.9=1, 1645/7.2=1 HG2 ARG 78 - H GLY 410 lone 8 100 - 8 - HG2 ARG 78 - H GLY 110 lone 8 100 - 8 - 2815/7.2=1 HB2 LEU 62 - H GLY 110 lone 7 89 - 8 - 3.1/2316=1, 3.1/2307=1 HB2 LEU 62 - H GLY 410 lone 7 89 - 8 - 3.1/2316=1, 3.1/2307=1 HB3 ARG 74 - H GLY 410 poor 7 63 - 11 - 3690/4.3=2, 7.5/1258=2, 2672/7.4=1, 8.1/1258=1 HB3 ARG 74 - H GLY 110 poor 7 63 - 11 - 3690/3.9=2, 2672/7.1=1, 7.5/1258=1, 8.1/1258=1 HB3 GLU 41 - H GLY 110 lone 6 68 - 9 - 3.0/560=3, 3690/3.9=1, ~3711=1, 4.0/540=1 HB3 GLU 41 - H GLY 410 lone 6 68 - 9 - 3.0/560=3, ~3711=1, 3690/4.3=1, 4.0/540=1 HG2 ARG 70 - H GLY 410 lone 6 71 - 8 - 1193/5.6=2, 1017/3.6=1 QD LYS 80 - H GLY 410 lone 6 63 - 9 - 2879/5.0=2 QB ARG 48 - H GLY 110 lone 5 95 - 6 - QB ARG 48 - H GLY 410 lone 5 95 - 6 - HB2 LEU 45 - H GLY 410 lone 5 93 - 6 - 3.1/1258=1 QD LYS 80 - H GLY 110 lone 5 63 - 8 - 2879/5.0=2 HB2 LEU 45 - H GLY 110 lone 5 93 - 6 - 3.1/1258=1 HG2 ARG 70 - H GLY 110 lone 5 71 - 7 - 1193/5.6=2 HG3 ARG 123 - H GLY 410 lone 3 89 - 3 - HG3 ARG 123 - H GLY 110 lone 3 89 - 3 - HG3 ARG 103 - H GLY 410 lone 2 68 - 3 - HG3 ARG 103 - H GLY 110 lone 2 68 - 3 - HB3 GLU 53 - H GLY 410 lone 1 81 - 2 - HB3 GLU 53 - H GLY 110 lone 1 81 - 2 - HB3 ARG 124 - H GLY 410 lone 1 60 - 2 - HB3 ARG 124 - H GLY 110 lone 1 60 - 2 - ?HB3 LEU 73 - H GLY 410 lone 0 26 - 1 - ?HB3 LEU 73 - H GLY 110 lone 0 26 - 1 - Peak 1257 from n15no.peaks (0.91, 8.92, 107.40 ppm; 5.33 A): 6 out of 20 assignments used, quality = 0.93: QD2 LEU 118 + H GLY 110 OK 47 100 - 47 - 3939/5.6=8, 3685/3.9=5, 3689/3.9=4, 3681/5.0=4...(17) QD2 LEU 118 + H GLY 410 OK 46 100 - 47 - 3939/5.6=8, 3685/4.3=5, 3689/4.3=4, 3681/5.0=4...(17) QD1 LEU 118 + H GLY 110 OK 38 81 - 48 - 3924/3.6=11, 3940/5.6=8, 3681/5.0=3, 3685/3.9=3...(18) QD1 LEU 118 + H GLY 410 OK 38 81 - 48 - 3924/3.6=11, 3940/5.6=8, 3681/5.0=3, 3685/4.3=3...(18) QG1 VAL 77 + H GLY 410 OK 23 99 - 23 - 3685/4.3=3, 3689/4.3=2, 3681/5.0=2, 3675/5.6=2...(9) QG1 VAL 77 + H GLY 110 OK 22 99 - 22 - 3685/3.9=3, 3689/3.9=2, 3681/5.0=2, 3675/5.6=2...(9) QG1 VAL 88 - H GLY 110 OK 21 100 - 21 - 6.5/1258=3, 1265/4.6=2, 3685/3.9=1 QG1 VAL 88 - H GLY 410 OK 21 100 - 21 - 6.5/1258=3, 1265/4.6=2, 3685/4.3=1 QD2 LEU 86 - H GLY 110 OK 20 81 - 25 - 6.0/3043=7, 8.0/1252=2, 3.1/1256=2, 3685/3.9=2...(9) QD2 LEU 86 - H GLY 410 OK 20 81 - 25 - 6.0/3043=7, 8.0/1252=2, 3.1/1256=2, 1265/4.6=1...(9) ?HB3 LEU 73 - H GLY 410 OK 20 100 - 20 - 1265/4.6=2, 3685/4.3=2, 3670/5.6=2, 3681/5.0=2...(7) ?HB3 LEU 73 - H GLY 110 OK 19 100 - 19 - 1265/4.6=2, 3685/3.9=2, 3670/5.6=2, 3681/5.0=1...(7) QG2 VAL 77 - H GLY 410 OK 18 71 - 25 - 1733/8.9=3, 1734/8.9=3, 3685/4.3=2, 1729/7.4=2...(12) QG2 ILE 100 - H GLY 110 OK 16 97 - 16 - 1265/4.6=1, 3685/3.9=1 QG2 ILE 100 - H GLY 410 OK 16 97 - 16 - 1265/4.6=1, 3685/4.3=1 QD1 LEU 93 - H GLY 410 OK 15 73 - 20 - 2.1/1258=4, 3275/5.6=3, ~3713=3, ~3715=3...(7) QD1 LEU 93 - H GLY 110 OK 15 73 - 20 - 2.1/1258=4, 3275/5.6=3, ~3713=2, ~3715=2...(7) QG2 VAL 77 - H GLY 110 OK 14 71 - 20 - 1729/7.2=3, 3685/3.9=2, 1731/3.9=2, 1730/5.0=2...(10) HB3 LEU 96 - H GLY 110 OK 14 98 - 14 - 909/3.9=2, 3335/5.6=1, 1265/4.6=1 HB3 LEU 96 - H GLY 410 OK 13 98 - 14 - 909/4.3=2, 3335/5.6=1, 1265/4.6=1 Peak 1258 from n15no.peaks (0.81, 8.92, 107.40 ppm; 4.84 A): 8 out of 10 assignments used, quality = 0.90: QD1 LEU 89 + H GLY 410 OK 31 99 - 32 - 3194/4.6=9, 3193/6.4=8, 3713/2.9=5, 3715/2.9=4...(7) QD1 LEU 89 + H GLY 110 OK 30 99 - 31 - 3193/5.7=9, 3194/4.6=9, 3713/3.0=4, 3715/3.0=4...(6) ?HB3 LEU 73 + H GLY 410 OK 27 98 - 28 - 3713/2.9=6, 3715/2.9=6, 1264/4.6=6, 3737/6.4=4...(8) ?HB3 LEU 73 + H GLY 110 OK 25 98 - 26 - 3713/3.0=6, 3715/3.0=5, 1264/4.6=5, 3737/5.7=5...(6) HG LEU 73 + H GLY 410 OK 23 89 - 26 - 3715/2.9=4, 3713/2.9=4, 1264/4.6=3, ~3713=3...(10) HG LEU 73 + H GLY 110 OK 22 89 - 24 - 3715/3.0=4, 3713/3.0=4, 1264/4.6=3, ~3713=2...(10) QD2 LEU 93 + H GLY 410 OK 21 97 - 21 - 3713/2.9=3, 3715/2.9=3, 3276/5.6=3, 1264/4.6=2...(8) QD2 LEU 93 + H GLY 110 OK 20 97 - 21 - 3713/3.0=3, 3276/5.6=3, 3715/3.0=3, 1264/4.6=2...(8) QD1 LEU 45 - H GLY 410 lone 9 97 - 9 - 3194/4.6=2, 3193/6.4=1, 3713/2.9=1, 3715/2.9=1 QD1 LEU 45 - H GLY 110 lone 8 97 - 8 - 3194/4.6=2, 3193/5.7=2, 3713/3.0=1, 3715/3.0=1 Peak 1259 from n15no.peaks (2.39, 7.45, 111.47 ppm; 4.18 A): 4 out of 20 assignments used, quality = 0.94: HG2 GLU 114 + H SER 411 OK 61 100 - 62 - 2.5/3857=16, 3868=15, 1.8/3863=13, 4.8/563=9...(14) HG2 GLU 114 + H SER 111 OK 59 100 - 59 - 2.5/3857=15, 3868=14, 1.8/3863=12, 4.8/563=8...(13) HG2 GLU 85 + H SER 411 OK 40 100 - 40 - 1.8/3036=13, 2.5/3041=12, 3039=11, 3.7/555=3...(6) HG2 GLU 85 + H SER 111 OK 39 100 - 39 - 1.8/3036=12, 2.5/3041=11, 3039=11, 3.7/555=3...(6) HB2 PRO 58 - H SER 411 OK 11 100 - 11 - 2137/4.8=2, 3.0/555=1 HB2 PRO 58 - H SER 111 OK 11 100 - 11 - 2137/4.8=2, 3.0/555=1 QG GLN 105 - H SER 411 lone 8 98 - 8 - 4.3/492=1 QG GLN 105 - H SER 111 lone 8 98 - 8 - 4.3/492=1 HG2 GLU 60 - H SER 411 lone 5 92 - 5 - HG2 GLU 60 - H SER 111 lone 5 92 - 5 - HB2 PRO 98 - H SER 411 lone 3 99 - 3 - HG2 GLU 81 - H SER 411 lone 3 68 - 5 - 4.9/541=1 HB2 PRO 98 - H SER 111 lone 3 99 - 3 - HG2 GLU 81 - H SER 111 lone 3 68 - 5 - 4.9/541=1 HG2 GLU 67 - H SER 411 lone 2 89 - 3 - HG2 GLU 67 - H SER 111 lone 2 89 - 3 - HG2 GLN 101 - H SER 411 lone 2 89 - 3 - HG2 GLN 101 - H SER 111 lone 2 89 - 3 - HG2 GLU 76 - H SER 411 lone 2 100 - 2 - HG2 GLU 76 - H SER 111 lone 2 100 - 2 - Peak 1260 from n15no.peaks (2.11, 7.45, 111.47 ppm; 3.10 A): 6 out of 32 assignments used, quality = 0.95: QB GLU 114 + H SER 411 OK 48 100 - 49 - 3857=13, 3.4/563=7, 2.5/3863=6, 2.5/3868=6...(11) QB GLU 114 + H SER 111 OK 46 100 - 46 - 3857=13, 3.4/563=6, 4.0/566=5, 2.5/3868=5...(11) HB2 PRO 112 + H SER 411 OK 43 93 - 46 - 1.8/1261=5, 3.9/537=4, ~3767=4, ~3766=4...(24) HB2 PRO 112 + H SER 111 OK 37 93 - 39 - 7.1=8, 1.8/1261=4, ~3767=4, ~3766=4...(15) HG2 PRO 109 + H SER 411 OK 30 99 - 30 - 2.3/1261=5, 3.8/553=5, 5.0/538=4, 2.3/3702=3...(10) HG2 PRO 109 + H SER 111 OK 30 99 - 30 - 7.8=6, 3.8/553=5, 2.3/1261=5, 5.0/538=4...(9) QB GLU 85 - H SER 411 OK 24 97 - 25 - 3041=7, 2.5/3036=6, 2.5/3039=4, 3043/4.6=3 QB GLU 85 - H SER 111 OK 23 97 - 24 - 3041=7, 2.5/3036=5, 2.5/3039=4, 3043/4.6=3 HB2 LEU 118 - H SER 411 lone 7 98 - 7 - 3.1/1265=1, 3.1/1265=1, 3.9/541=1 HB2 LEU 118 - H SER 111 lone 7 98 - 7 - 3.1/1265=1, 3.1/1265=1, 3.9/541=1 QB GLN 105 - H SER 411 lone 5 89 - 6 - QB GLN 105 - H SER 111 lone 5 89 - 6 - QB PRO 75 - H SER 411 lone 4 76 - 6 - QB PRO 75 - H SER 111 lone 4 76 - 6 - QB GLN 59 - H SER 411 lone 3 100 - 3 - QB GLN 59 - H SER 111 lone 3 100 - 3 - HG3 PRO 97 - H SER 411 lone 3 96 - 3 - QG GLU 90 - H SER 411 lone 2 63 - 4 - 6.7/3194=2, 6.7/3199=1 HG3 PRO 97 - H SER 111 lone 2 96 - 3 - QG GLU 90 - H SER 111 lone 2 63 - 4 - 6.7/3194=2, 6.7/3199=1 HB2 GLU 60 - H SER 411 lone 2 93 - 2 - HB2 GLU 60 - H SER 111 lone 2 93 - 2 - HG3 PRO 40 - H SER 411 lone 2 100 - 2 - HG3 PRO 40 - H SER 111 lone 2 100 - 2 - HG3 PRO 98 - H SER 411 lone 2 97 - 2 - HG3 PRO 98 - H SER 111 lone 2 97 - 2 - QB GLU 67 - H SER 411 lone 2 97 - 2 - QB GLU 67 - H SER 111 lone 2 97 - 2 - QB GLN 71 - H SER 411 lone 1 60 - 2 - QB GLN 71 - H SER 111 lone 1 60 - 2 - HB3 GLN 64 - H SER 411 lone 1 60 - 1 - HB3 GLN 64 - H SER 111 lone 1 60 - 1 - Peak 1261 from n15no.peaks (1.89, 7.45, 111.47 ppm; 3.86 A): 4 out of 14 assignments used, quality = 0.95: HB3 PRO 109 + H SER 411 OK 58 100 - 58 - 2.3/553=11, 3.9/538=9, 3700=7, 1.8/3702=5...(23) HB3 PRO 109 + H SER 111 OK 55 100 - 55 - 6.8=18, 2.3/553=11, 3.9/538=10, 1.8/3702=5...(14) HB3 PRO 112 + H SER 411 OK 49 78 - 63 - ~3767=7, ~3766=6, 3.9/537=6, ~3765=6...(27) HB3 PRO 112 + H SER 111 OK 45 78 - 58 - 7.1=16, ~3767=6, ~3766=6, 3.9/537=6...(18) QB ALA 61 - H SER 411 OK 12 99 - 12 - 3740/4.0=1, 1604/5.9=1 QB ALA 61 - H SER 111 OK 11 99 - 11 - 3740/4.0=1, 1604/5.8=1 HB2 LYS 80 - H SER 411 lone 4 95 - 5 - HB2 LYS 80 - H SER 111 lone 4 95 - 4 - HG LEU 96 - H SER 411 lone 4 96 - 4 - HG LEU 96 - H SER 111 lone 4 96 - 4 - HB2 ARG 124 - H SER 411 lone 2 97 - 2 - HB2 ARG 124 - H SER 111 lone 2 97 - 2 - QB ARG 66 - H SER 411 lone 2 71 - 2 - QB ARG 66 - H SER 111 lone 2 71 - 2 - Peak 1262 from n15no.peaks (1.77, 7.45, 111.47 ppm; 4.50 A): 6 out of 36 assignments used, quality = 0.93: HG3 PRO 109 + H SER 111 OK 46 81 - 57 - 7.8=19, 3.8/553=11, 5.0/538=10, 2.3/1261=9...(10) HG3 PRO 109 + H SER 411 OK 45 81 - 56 - 3.8/553=10, 2.3/1261=10, 5.0/538=9, 2.3/3702=7...(16) HB2 ARG 108 + H SER 411 OK 40 99 - 40 - 6.1/553=6, 3.0/554=5, 3.9/487=4, 7.6/538=4...(15) HB2 ARG 108 + H SER 111 OK 34 99 - 34 - 6.1/553=6, 3.0/554=4, 7.6/538=4, 3.9/487=4...(11) HB2 LEU 86 + H SER 411 OK 21 100 - 21 - 5.8/3041=6, 7.5/3036=4, 7.5/3039=3, 5.6/555=2 HB2 LEU 86 + H SER 111 OK 21 100 - 21 - 5.8/3041=6, 7.5/3036=4, 7.5/3039=3, 5.6/555=2 QB LEU 84 - H SER 411 OK 20 93 - 21 - 5.1/3041=7, 7.0/3036=5, 7.0/3039=4, 5.4/555=3 QB LEU 84 - H SER 111 OK 19 93 - 21 - 5.1/3041=7, 7.0/3036=5, 7.0/3039=4, 5.4/555=3 HB2 LEU 45 - H SER 411 lone 9 93 - 10 - 3.1/3199=3, 3.1/3194=2, ~3193=1 HB2 LEU 45 - H SER 111 lone 9 93 - 10 - 3.1/3199=3, 3.1/3194=2, ~3193=1 HB2 LEU 62 - H SER 411 lone 7 89 - 8 - 3.0/1263=2, 1874/5.9=1 HB2 LEU 62 - H SER 111 lone 7 89 - 8 - 3.0/1263=2, 1874/5.8=1 HB3 ARG 74 - H SER 411 poor 6 63 - 10 - 7.5/1264=2, 2651/4.8=1, 2.5/2674=1, ~3732=1 HB3 ARG 74 - H SER 111 lone 6 63 - 10 - 7.5/1264=1, 2651/4.8=1, 2.5/2674=1, ~3732=1 QE MET 83 - H SER 411 lone 6 100 - 6 - QE MET 83 - H SER 111 lone 6 100 - 6 - HB3 GLU 41 - H SER 411 lone 5 68 - 7 - 3.0/553=3, 4.0/542=1 HB3 GLU 41 - H SER 111 lone 5 68 - 7 - 3.0/553=3, 4.0/542=1 QD LYS 80 - H SER 411 lone 4 63 - 7 - QD LYS 80 - H SER 111 lone 4 63 - 6 - HG2 ARG 78 - H SER 411 lone 3 100 - 3 - HG2 ARG 78 - H SER 111 lone 3 100 - 3 - HG2 ARG 70 - H SER 411 lone 3 71 - 4 - HG2 ARG 70 - H SER 111 lone 3 71 - 4 - HG3 ARG 103 - H SER 411 lone 3 68 - 4 - HG3 ARG 103 - H SER 111 lone 3 68 - 4 - HG3 ARG 123 - H SER 411 lone 2 89 - 3 - HG3 ARG 123 - H SER 111 lone 2 89 - 3 - QB ARG 48 - H SER 411 lone 2 95 - 3 - QB ARG 48 - H SER 111 lone 2 95 - 2 - HB3 GLU 53 - H SER 411 lone 1 81 - 2 - HB3 GLU 53 - H SER 111 lone 1 81 - 2 - HB3 ARG 124 - H SER 411 lone 1 60 - 2 - HB3 ARG 124 - H SER 111 lone 1 60 - 2 - ?HB3 LEU 73 - H SER 411 lone 0 26 - 1 - ?HB3 LEU 73 - H SER 111 lone 0 26 - 1 - Peak 1263 from n15no.peaks (1.42, 7.45, 111.47 ppm; 4.47 A): 2 out of 12 assignments used, quality = 0.78: QB ALA 115 + H SER 411 OK 54 90 - 60 - 2.9/566=15, 5.0/3857=10, 5.8/563=8, 5.0/555=6...(19) QB ALA 115 + H SER 111 OK 52 90 - 58 - 2.9/566=15, 5.0/3857=9, 5.8/563=7, 5.0/555=6...(18) HG LEU 62 - H SER 411 poor 9 63 - 15 - 3742/5.9=4, 2282/7.1=1, 3686/6.9=1 HG LEU 62 - H SER 111 poor 9 63 - 14 - 3742/5.8=4, 2282/7.1=1, 3686/6.8=1 QB ALA 55 - H SER 411 lone 5 96 - 5 - QB ALA 55 - H SER 111 lone 5 96 - 5 - QB ALA 42 - H SER 411 lone 4 78 - 5 - 5.0/553=2 QB ALA 42 - H SER 111 lone 4 78 - 4 - 5.0/553=2 QB ALA 102 - H SER 411 lone 3 71 - 4 - QB ALA 102 - H SER 111 lone 3 71 - 4 - ?HB3 LEU 73 - H SER 411 lone 1 74 - 1 - ?HB3 LEU 73 - H SER 111 lone 1 74 - 1 - Peak 1264 from n15no.peaks (0.79, 7.45, 111.47 ppm; 3.73 A): 8 out of 10 assignments used, quality = 0.85: ?HB3 LEU 73 + H SER 411 OK 27 98 - 28 - 3737/2.9=5, 3713/3.6=4, 3715/3.6=4, 3753/4.8=3...(7) QD1 LEU 89 + H SER 411 OK 26 81 - 33 - 3194=9, 3193/2.9=9, 2.1/3199=7, 3713/3.6=2...(9) QD1 LEU 89 + H SER 111 OK 25 81 - 31 - 3194=9, 3193/2.9=9, 2.1/3199=7, 3713/3.5=2...(8) ?HB3 LEU 73 + H SER 111 OK 25 98 - 25 - 3737/2.9=5, 3713/3.5=4, 3715/3.5=4, 3753/4.8=3...(7) HG LEU 73 + H SER 411 OK 18 100 - 18 - 3753/4.8=3, 3737/2.9=3, 3775/4.8=3, 3715/3.6=2...(7) HG LEU 73 + H SER 111 OK 17 100 - 17 - 3737/2.9=3, 3753/4.8=3, 3775/4.8=3, 3715/3.5=2...(7) QD2 LEU 93 + H SER 411 OK 14 100 - 14 - 3737/2.9=2, 3713/3.6=2, 3715/3.6=2, 1258/4.6=1...(6) QD2 LEU 93 + H SER 111 OK 13 100 - 13 - 3737/2.9=2, 3713/3.5=2, 3715/3.5=2, 1258/4.6=1 QD1 LEU 45 - H SER 411 lone 7 71 - 10 - 2.1/3199=2, 3194=2, 3193/2.9=2 QD1 LEU 45 - H SER 111 lone 7 71 - 9 - 2.1/3199=2, 3194=2, 3193/2.9=2 Peak 1265 from n15no.peaks (0.92, 7.45, 111.47 ppm; 4.62 A): 7 out of 18 assignments used, quality = 0.89: QD2 LEU 118 + H SER 411 OK 33 100 - 33 - 3915=3, 3938/3.6=2, 3939/8.7=2, 1257/4.6=2...(11) QD2 LEU 118 + H SER 111 OK 33 100 - 33 - 3915=3, 3939/8.6=2, 3938/3.5=2, 1257/4.6=2...(11) QD1 LEU 118 + H SER 411 OK 29 93 - 32 - 3924/7.0=4, 3920=2, 3940/8.7=2, 2.1/3915=2...(11) QD1 LEU 118 + H SER 111 OK 29 93 - 31 - 3924/6.4=5, 3920=2, 3940/8.6=2, 2.1/3915=2...(10) QG1 VAL 88 + H SER 411 OK 26 97 - 27 - 6.5/3194=5, 6.5/3199=4, 3777/6.8=2, 3789/6.8=2...(7) QG1 VAL 88 + H SER 111 OK 25 97 - 26 - 6.5/3194=5, 6.5/3199=4, 3777/6.7=2, 3789/6.7=2...(7) QD2 LEU 86 + H SER 411 OK 16 63 - 26 - 6.0/3041=6, 8.0/3036=4, 8.0/3039=3, 6.3/555=2 QD2 LEU 86 - H SER 111 OK 16 63 - 26 - 6.0/3041=6, 8.0/3036=4, 8.0/3039=3, 6.3/555=2 ?HB3 LEU 73 - H SER 411 OK 15 100 - 15 - 1257/4.6=1, 3743/5.9=1 ?HB3 LEU 73 - H SER 111 OK 14 100 - 14 - 1257/4.6=1, 3743/5.8=1 QG2 ILE 100 - H SER 411 OK 13 87 - 15 - 1616/4.8=1, 3777/6.8=1, 3743/5.9=1, 3789/6.8=1 QG2 ILE 100 - H SER 111 OK 13 87 - 14 - 1616/4.8=1, 3777/6.7=1, 3743/5.8=1, 3789/6.7=1 QD1 LEU 93 - H SER 411 OK 12 89 - 14 - 2.1/1264=4, ~3737=2 HB3 LEU 96 - H SER 411 OK 12 100 - 12 - QD1 LEU 93 - H SER 111 OK 12 89 - 13 - 2.1/1264=3, ~3737=2 HB3 LEU 96 - H SER 111 OK 12 100 - 12 - QG1 VAL 77 - H SER 411 OK 11 92 - 12 - QG1 VAL 77 - H SER 111 OK 10 92 - 11 - Peak 1266 from n15no.peaks (2.48, 8.93, 117.42 ppm; 3.81 A): 2 out of 10 assignments used, quality = 0.90: HG2 GLU 113 + H GLU 113 OK 68 92 - 74 - 5.2=40, 1.8/1267=16, 3.0/1268=13, 3.0/3827=9...(18) HG2 GLU 113 + H GLU 413 OK 68 92 - 74 - 1.8/1267=16, 3818=11, 3.0/1268=10, 492/3.0=7...(29) HG2 GLN 59 - H GLU 113 lone 7 78 - 8 - 4.6/544=1 HG2 GLN 59 - H GLU 413 lone 7 78 - 8 - 4.6/544=1 HG3 GLN 64 - H GLU 413 lone 6 100 - 6 - 3.9/549=1 HG3 GLN 64 - H GLU 113 lone 6 100 - 6 - 3.9/549=1 QB GLU 90 - H GLU 413 lone 5 98 - 5 - QB GLU 90 - H GLU 113 lone 5 98 - 5 - HB3 CYS 69 - H GLU 413 lone 2 63 - 3 - HB3 CYS 69 - H GLU 113 lone 2 63 - 3 - Peak 1267 from n15no.peaks (2.23, 8.93, 117.42 ppm; 3.63 A): 2 out of 8 assignments used, quality = 0.91: HG3 GLU 113 + H GLU 413 OK 70 100 - 70 - 1.8/1266=13, 3820=11, 3.0/1268=9, 491/3.0=9...(28) HG3 GLU 113 + H GLU 113 OK 69 100 - 69 - 5.2=35, 1.8/1266=13, 491/2.9=12, 3.0/1268=12...(15) HG3 GLU 81 - H GLU 413 lone 10 99 - 10 - 491/3.0=2, 4.9/536=1, 3849/3.8=1, 495/3.8=1 HG3 GLU 81 - H GLU 113 lone 9 99 - 9 - 491/2.9=2, 4.9/536=1, 3849/4.0=1 HB2 MET 83 - H GLU 413 lone 5 99 - 5 - HB2 MET 83 - H GLU 113 lone 5 99 - 5 - HG3 GLU 67 - H GLU 413 lone 2 65 - 3 - HG3 GLU 67 - H GLU 113 lone 2 65 - 3 - Peak 1268 from n15no.peaks (2.04, 8.93, 117.42 ppm; 3.18 A): 2 out of 22 assignments used, quality = 0.66: HB2 GLU 113 + H GLU 113 OK 46 65 - 70 - 4.0=49, 3.0/1267=9, 1.8/3827=8, 3.0/1266=8...(14) HB2 GLU 113 + H GLU 413 OK 36 65 - 56 - 3.0/1267=9, 3.0/1266=8, 1.8/3827=6, 3829=5...(26) QB GLU 99 - H GLU 413 lone 4 100 - 4 - QB GLU 99 - H GLU 113 lone 4 100 - 4 - HB3 PRO 97 - H GLU 413 lone 4 98 - 4 - 3759/5.6=1 HB3 PRO 97 - H GLU 113 lone 3 98 - 4 - 3759/5.6=1 QG PRO 126 - H GLU 413 lone 3 73 - 4 - 7.3/3499=1 QG PRO 126 - H GLU 113 lone 3 73 - 4 - 7.3/3499=1 HB2 GLN 101 - H GLU 413 lone 3 95 - 3 - HB2 GLN 101 - H GLU 113 lone 3 95 - 3 - HG3 GLN 101 - H GLU 413 lone 3 98 - 3 - HG3 GLN 101 - H GLU 113 lone 3 98 - 3 - HB2 GLU 125 - H GLU 413 lone 1 92 - 1 - HB2 GLU 125 - H GLU 113 lone 1 92 - 1 - HG LEU 68 - H GLU 413 lone 1 100 - 1 - HG LEU 68 - H GLU 113 lone 1 100 - 1 - QG PRO 38 - H GLU 413 lone 1 100 - 1 - HB2 GLU 41 - H GLU 413 lone 1 99 - 1 - QG PRO 38 - H GLU 113 lone 1 100 - 1 - HB2 GLU 41 - H GLU 113 lone 1 99 - 1 - QB GLU 54 - H GLU 413 lone 1 68 - 1 - QB GLU 54 - H GLU 113 lone 1 68 - 1 - Peak 1269 from n15no.peaks (1.91, 8.93, 117.42 ppm; 3.12 A): 4 out of 24 assignments used, quality = 0.98: HB3 PRO 112 + H GLU 113 OK 68 100 - 68 - 3.9=49, 3.0/549=5, 2.3/3814=3, 6.0/545=3...(15) HB3 GLU 113 + H GLU 113 OK 67 96 - 70 - 4.0=47, 1.8/1268=12, 3.0/1267=8, 3.0/1266=7...(13) HB3 GLU 113 + H GLU 413 OK 57 96 - 59 - 1.8/1268=10, 3.0/1267=8, 3.0/1266=7, 3827=7...(25) HB3 PRO 112 + H GLU 413 OK 52 100 - 52 - 3.0/549=5, 2.3/548=4, 3808=4, 1041/3.9=3...(26) QB ALA 61 - H GLU 413 OK 17 95 - 18 - 1608/4.6=2, 6.0/1274=2, 2.1/550=2, 6.0/1275=2...(6) QB ALA 61 - H GLU 113 OK 16 95 - 17 - 6.0/1274=2, 1608/5.2=2, 2.1/550=2, 6.0/1275=2...(6) HB3 PRO 109 - H GLU 413 OK 16 83 - 19 - 2.3/3693=4, 3694=2, 5.1/3718=2, 5.1/3720=2...(6) HB3 PRO 109 - H GLU 113 OK 15 83 - 18 - 2.3/3693=4, 3694=2, 5.1/3718=2, 1.8/3695=2...(6) HB2 ARG 74 - H GLU 413 poor 10 92 - 10 - 3.0/549=1, 3827=1 HB2 ARG 74 - H GLU 113 lone 9 92 - 10 - 3.0/549=1 HG LEU 118 - H GLU 413 lone 4 63 - 7 - HG LEU 118 - H GLU 113 lone 4 63 - 7 - HB3 ARG 103 - H GLU 413 lone 3 97 - 3 - HB3 ARG 103 - H GLU 113 lone 3 97 - 3 - HG LEU 122 - H GLU 413 lone 3 63 - 4 - HG LEU 122 - H GLU 113 lone 2 63 - 4 - QB ARG 46 - H GLU 413 lone 2 87 - 2 - QB ARG 46 - H GLU 113 lone 2 87 - 2 - HB2 LEU 93 - H GLU 413 lone 2 73 - 2 - HB2 LEU 93 - H GLU 113 lone 1 73 - 2 - HB2 ARG 124 - H GLU 413 lone 1 98 - 1 - HB2 ARG 124 - H GLU 113 lone 1 98 - 1 - HB3 GLU 125 - H GLU 413 lone 1 60 - 2 - HB3 GLU 125 - H GLU 113 lone 1 60 - 2 - Peak 1270 from n15no.peaks (1.39, 8.93, 117.42 ppm; 4.76 A): 4 out of 10 assignments used, quality = 0.99: QB ALA 115 + H GLU 413 OK 71 97 - 74 - 2.9/564=11, 1692=10, 3.7/634=8, 3742/3.5=8...(25) QB ALA 115 + H GLU 113 OK 70 97 - 72 - 8.0=21, 2.9/543=10, 1689/4.6=8, 3.7/634=7...(20) HG LEU 62 + H GLU 413 OK 60 100 - 60 - 2.1/1274=14, 3742/3.5=11, 2.1/1275=10, ~3837=8...(18) HG LEU 62 + H GLU 113 OK 59 100 - 59 - 2.1/1274=14, 3742/3.6=11, 2.1/1275=10, ~3837=8...(17) HB3 LEU 45 - H GLU 413 lone 6 100 - 6 - HB3 LEU 45 - H GLU 113 lone 5 100 - 5 - HB3 LEU 93 - H GLU 413 lone 4 71 - 5 - HB3 LEU 93 - H GLU 113 lone 4 71 - 5 - ?HB3 LEU 73 - H GLU 413 lone 1 77 - 1 - ?HB3 LEU 73 - H GLU 113 lone 1 77 - 1 - Peak 1271 from n15no.peaks (1.26, 8.93, 117.42 ppm; 4.72 A): 4 out of 10 assignments used, quality = 0.94: QB ALA 116 + H GLU 413 OK 61 97 - 63 - 1663=15, 2.9/634=9, 3842/3.0=9, 4.6/1270=6...(25) QB ALA 116 + H GLU 113 OK 59 97 - 61 - 1663=14, 3842/2.9=9, 2.9/634=8, 4.6/1270=6...(24) HB2 LEU 73 + H GLU 413 OK 41 100 - 41 - 3842/3.0=6, 1.8/1273=6, 3.1/1275=6, 3839/4.6=5...(12) HB2 LEU 73 + H GLU 113 OK 38 100 - 38 - 3842/2.9=6, 1.8/1273=6, 3.1/1275=5, 3839/5.2=4...(11) ?HB3 LEU 73 - H GLU 413 lone 7 92 - 7 - 3839/4.6=1, 3842/3.0=1, 3838/4.6=1 HG3 GLN 91 - H GLU 413 lone 6 81 - 8 - HG3 GLN 91 - H GLU 113 lone 6 81 - 8 - ?HB3 LEU 73 - H GLU 113 lone 6 92 - 6 - 3842/2.9=1, 3839/5.2=1, 3838/5.2=1 QG2 THR 56 - H GLU 413 lone 5 71 - 7 - QG2 THR 56 - H GLU 113 lone 5 71 - 7 - Peak 1272 from n15no.peaks (0.88, 8.93, 117.42 ppm; 5.01 A): 12 out of 18 assignments used, quality = 0.85: QD1 ILE 100 + H GLU 413 OK 19 100 - 19 - 631/5.0=1, 2731/5.6=1, 5.3/544=1 QD1 ILE 100 + H GLU 113 OK 19 100 - 19 - 631/5.0=1, 2731/5.6=1 QG2 ILE 100 + H GLU 413 OK 17 76 - 23 - 3796/3.9=2, 3777/5.0=2, 3794/3.9=1, 3743/3.5=1...(8) QG2 ILE 100 + H GLU 113 OK 17 76 - 22 - 3796/3.9=2, 3777/5.0=2, 3794/3.9=1, 3743/3.6=1...(8) QD2 LEU 86 + H GLU 413 OK 15 95 - 16 - 6.0/3043=3, 3992/4.6=1, 3796/3.9=1, 3777/5.0=1...(7) QD2 LEU 86 + H GLU 113 OK 15 95 - 16 - 6.0/3043=3, 3992/4.6=1, 3796/3.9=1, 3777/5.0=1...(6) ?HB3 LEU 73 + H GLU 413 OK 15 100 - 15 - 1278/4.6=1, 3882/6.3=1, 3743/3.5=1, 3845/3.0=1...(6) ?HB3 LEU 73 + H GLU 113 OK 14 100 - 14 - 1278/4.6=1, 3882/6.4=1, 3743/3.6=1 QD1 LEU 122 + H GLU 113 OK 11 99 - 11 - 3996/7.7=3, 3996/564=1 QD1 LEU 122 + H GLU 413 OK 11 99 - 11 - 3996/7.9=3, 3996/543=1 QQG VAL 104 + H GLU 413 OK 11 100 - 11 - 2.9/543=1 QQG VAL 104 + H GLU 113 OK 11 100 - 11 - 2.9/543=1 QG2 VAL 77 - H GLU 413 lone 8 98 - 8 - QG2 VAL 77 - H GLU 113 lone 8 98 - 8 - QD2 LEU 122 - H GLU 413 lone 7 98 - 7 - 3992/4.6=1 QD2 LEU 122 - H GLU 113 lone 7 98 - 7 - 3992/4.6=1 QG1 VAL 77 - H GLU 413 lone 5 68 - 8 - QG1 VAL 77 - H GLU 113 lone 5 68 - 8 - Peak 1273 from n15no.peaks (0.77, 8.93, 117.42 ppm; 5.14 A): 6 out of 10 assignments used, quality = 0.95: ?HB3 LEU 73 + H GLU 413 OK 48 97 - 49 - 1279/4.6=7, 3744/3.5=7, 3795/3.9=5, 3793/3.9=5...(14) ?HB3 LEU 73 + H GLU 113 OK 46 97 - 48 - 1279/4.6=7, 3744/3.6=6, 3795/3.9=5, 3793/3.9=5...(14) QD1 LEU 65 + H GLU 413 OK 37 93 - 40 - 3744/3.5=5, 3795/3.9=4, 3793/3.9=4, 3776/5.0=4...(15) QD1 LEU 65 + H GLU 113 OK 37 93 - 39 - 3744/3.6=5, 3795/3.9=4, 3793/3.9=4, 3776/5.0=4...(15) HG LEU 73 + H GLU 413 OK 31 73 - 42 - 2.1/1275=8, 3.0/1271=7, 3.0/1274=5, ~3842=4...(10) HG LEU 73 + H GLU 113 OK 30 73 - 40 - 2.1/1275=7, 3.0/1271=6, 3.0/1274=5, ~3842=4...(11) QD1 LEU 87 - H GLU 413 OK 16 63 - 26 - 3744/3.5=3, 3776/5.0=3, 3795/3.9=3, 3793/3.9=3...(9) QD1 LEU 87 - H GLU 113 OK 16 63 - 26 - 3744/3.6=3, 3776/5.0=3, 3795/3.9=3, 3793/3.9=3...(9) QD1 LEU 84 - H GLU 413 OK 12 63 - 20 - 6.3/3043=3, 3744/3.5=2, 3793/3.9=2, 3795/3.9=2...(6) QD1 LEU 84 - H GLU 113 OK 12 63 - 19 - 6.3/3043=3, 3744/3.6=2, 3793/3.9=2, 3795/3.9=2...(6) Peak 1274 from n15no.peaks (0.49, 8.93, 117.42 ppm; 4.66 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 62 + H GLU 413 OK 80 100 - 80 - 3837/3.0=13, 2307=12, 3791/3.9=12, 3792/3.9=11...(33) QD1 LEU 62 + H GLU 113 OK 79 100 - 79 - 3837/2.9=13, 2307=12, 3791/3.9=12, 3792/3.9=11...(32) ?HB3 LEU 73 - H GLU 413 OK 29 69 - 42 - 3745/3.5=6, 3837/3.0=5, 3792/3.9=5, 3835/4.6=5...(11) ?HB3 LEU 73 - H GLU 113 OK 27 69 - 39 - 3745/3.6=5, 3837/2.9=5, 3792/3.9=5, 3791/3.9=5...(10) Peak 1275 from n15no.peaks (0.29, 8.93, 117.42 ppm; 4.84 A): 4 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + H GLU 413 OK 77 98 - 78 - 2.1/1274=15, 2316=13, 3746/3.5=9, 3752/3.9=9...(29) QD2 LEU 62 + H GLU 113 OK 75 98 - 77 - 2.1/1274=15, 2316=13, 3746/3.6=9, 3752/3.9=9...(28) QD1 LEU 73 + H GLU 413 OK 51 93 - 54 - 3752/3.9=6, 3.1/1271=6, 3746/3.5=6, 3751/3.9=6...(15) QD1 LEU 73 + H GLU 113 OK 48 93 - 52 - 3752/3.9=6, 3751/3.9=5, 3746/3.6=5, 3.1/1271=5...(15) HB3 ARG 44 - H GLU 413 OK 13 100 - 12 - 3746/3.5=1, 3834/4.6=1, 3836/3.0=1, 3751/3.9=1 HB3 ARG 44 - H GLU 113 OK 12 100 - 11 - 3746/3.6=1, 3836/2.9=1, 3751/3.9=1 ?HB3 LEU 73 - H GLU 413 lone 1 41 - 1 - ?HB3 LEU 73 - H GLU 113 lone 1 41 - 1 - Peak 1276 from n15no.peaks (2.41, 7.83, 120.84 ppm; 3.42 A): 6 out of 18 assignments used, quality = 0.85: HG2 GLU 114 + H GLU 114 OK 47 78 - 61 - 4.8=35, 1.8/3864=9, 2.5/1277=8, 1444/3.0=7...(9) HG2 GLU 114 + H GLU 414 OK 38 78 - 49 - 3869=9, 1.8/3864=7, 2.5/3858=7, 1444/3.0=4...(18) HB2 PRO 58 + H GLU 414 OK 18 85 - 21 - 3.0/570=2, 512/3.4=2, 504/3.0=2, 1281/4.6=2...(8) HB2 PRO 58 + H GLU 114 OK 17 85 - 21 - 3.0/570=2, 504/3.0=2, 512/3.4=2, 1281/4.6=1...(8) HG2 GLU 60 + H GLU 414 OK 17 99 - 17 - 2243=6, 1.8/2240=4, 3.0/2252=2, 3.0/2249=1 HG2 GLU 60 + H GLU 114 OK 17 99 - 17 - 2243=6, 1.8/2240=4, 3.0/2252=2, 3.0/2249=1 HG2 GLU 85 - H GLU 414 poor 10 78 - 12 - 2.5/3042=2, 1.8/3037=1, 1390/3.0=1 HG2 GLU 85 - H GLU 114 poor 9 78 - 12 - 2.5/3042=2, 1.8/3037=1, 1390/3.0=1 HG2 GLU 81 - H GLU 414 lone 4 100 - 4 - HG2 GLU 81 - H GLU 114 lone 4 100 - 4 - QG GLN 105 - H GLU 414 lone 3 96 - 3 - QG GLN 105 - H GLU 114 lone 3 96 - 3 - QG GLN 107 - H GLU 114 lone 3 68 - 4 - 4.4/563=1 QG GLN 107 - H GLU 414 lone 3 68 - 4 - 4.4/563=1 HB2 PRO 98 - H GLU 414 lone 2 95 - 3 - HB2 PRO 98 - H GLU 114 lone 2 95 - 3 - HG2 GLU 76 - H GLU 414 lone 1 71 - 2 - HG2 GLU 76 - H GLU 114 lone 1 71 - 2 - Peak 1277 from n15no.peaks (2.10, 7.83, 120.84 ppm; 2.91 A): 6 out of 32 assignments used, quality = 0.93: QB GLU 114 + H GLU 114 OK 68 90 - 75 - 3.4=62, 2.5/3869=6, 2.5/3864=6, 4.0/534=4...(11) QB GLU 114 + H GLU 414 OK 42 90 - 47 - 3858=6, 2.5/570=5, 2.5/3869=5, 2.5/3864=4...(19) HB2 PRO 112 + H GLU 414 OK 32 100 - 32 - 3.9/535=4, 1.8/1280=3, 6.0/572=3, 2.3/3803=2...(14) HB2 PRO 112 + H GLU 114 OK 30 100 - 30 - 6.8=8, 3.9/535=5, 1.8/1280=3, 2.3/3803=3...(9) HB3 PRO 58 + H GLU 414 OK 10 76 - 14 - 1.8/1276=2, 3.0/570=2 HB3 PRO 58 + H GLU 114 OK 10 76 - 14 - 1.8/1276=2, 3.0/570=2 HG2 PRO 109 - H GLU 414 poor 10 99 - 10 - 5.0/539=2, 7.8/563=1, 2.3/1280=1, 1282/4.6=1 HG2 PRO 109 - H GLU 114 lone 9 99 - 10 - 5.0/539=2, 7.8/563=1, 1282/4.6=1, 2.3/1280=1 QB GLN 59 - H GLU 414 lone 8 96 - 8 - HB2 LEU 118 - H GLU 114 poor 8 76 - 11 - 3.1/3916=2, 3.1/3921=1, 3.0/3912=1 QB GLU 85 - H GLU 414 poor 8 71 - 11 - 3042=1, 2.5/1276=1 QB GLN 59 - H GLU 114 lone 8 96 - 8 - HB2 LEU 118 - H GLU 414 poor 8 76 - 10 - 3.1/3916=2, 3.0/3912=1, 3.1/3921=1 QB GLU 85 - H GLU 114 poor 8 71 - 11 - 3042=1, 2.5/1276=1 HB2 GLU 60 - H GLU 414 lone 6 63 - 10 - 3.0/2243=3, 3.0/2240=2, 1.8/2252=2 HB2 GLU 60 - H GLU 114 lone 6 63 - 9 - 3.0/2243=3, 3.0/2240=2, 1.8/2252=2 QB GLN 105 - H GLU 414 lone 3 100 - 3 - QB GLN 105 - H GLU 114 lone 3 100 - 3 - HG3 PRO 97 - H GLU 414 lone 2 100 - 2 - HG3 PRO 97 - H GLU 114 lone 2 100 - 2 - QB GLU 67 - H GLU 414 lone 2 73 - 2 - QB GLU 67 - H GLU 114 lone 2 73 - 2 - QB PRO 75 - H GLU 414 lone 2 98 - 2 - HG3 PRO 98 - H GLU 414 lone 1 100 - 1 - QB PRO 75 - H GLU 114 lone 1 98 - 2 - HG3 PRO 98 - H GLU 114 lone 1 100 - 1 - HG3 PRO 40 - H GLU 414 lone 1 95 - 1 - HG3 PRO 40 - H GLU 114 lone 1 95 - 1 - HB3 PRO 38 - H GLU 414 lone 1 87 - 1 - HB3 PRO 38 - H GLU 114 lone 1 87 - 1 - QG PRO 126 - H GLU 114 lone 0 57 - 0 - QG PRO 126 - H GLU 414 lone 0 57 - 0 - Peak 1278 from n15no.peaks (0.90, 7.83, 120.84 ppm; 4.61 A): 8 out of 22 assignments used, quality = 0.92: QD2 LEU 118 + H GLU 114 OK 38 89 - 42 - 3916=4, 2.1/3921=4, 3917/4.6=4, 2.1/3912=3...(17) QD2 LEU 118 + H GLU 414 OK 37 89 - 42 - 3916=4, 3917/4.6=4, 2.1/3921=3, 3880/3.4=3...(17) QG1 VAL 88 + H GLU 414 OK 32 98 - 33 - ~3881=5, 3880/3.4=2, 3882/3.0=2, ~3151=2...(17) QG1 VAL 88 + H GLU 114 OK 30 98 - 31 - ~3881=4, 3880/3.4=2, 3882/3.0=2, 7.4/3101=2...(17) QG2 ILE 100 + H GLU 414 OK 20 100 - 20 - 3882/3.0=2, 3880/3.4=2, 3845/3.6=1, 1681/5.4=1...(8) QD2 LEU 86 + H GLU 414 OK 20 99 - 20 - 7.6/3101=2, 3882/3.0=2, 6.0/3042=1, 3992=1...(6) ?HB3 LEU 73 + H GLU 414 OK 20 100 - 20 - 3880/3.4=2, 3882/3.0=2, 3879/5.2=2, 3876/5.2=2...(8) QG2 ILE 100 + H GLU 114 OK 20 100 - 20 - 3880/3.4=1, 3882/3.0=1, 1616/3.6=1, 3879/4.8=1...(7) QD2 LEU 86 - H GLU 114 OK 19 99 - 20 - 7.6/3101=2, 3882/3.0=1, 6.0/3042=1, 3992=1...(6) ?HB3 LEU 73 - H GLU 114 OK 19 100 - 19 - 3880/3.4=2, 3882/3.0=2, 3879/4.8=2, 3876/4.8=2...(8) QD1 LEU 122 - H GLU 414 OK 12 60 - 20 - 3996/4.6=4, 2.1/3989=3, 2.1/3992=2, 3.1/1881=2...(6) QD1 LEU 122 - H GLU 114 OK 12 60 - 19 - 3996/4.6=4, 2.1/3989=3, 2.1/3992=2, 3.1/1881=2...(6) QG1 VAL 77 - H GLU 414 OK 11 100 - 11 - 3880/3.4=1, 3879/5.2=1 QD1 ILE 100 - H GLU 414 OK 11 87 - 13 - 1272/4.6=1, 3882/3.0=1 HB3 LEU 96 - H GLU 414 OK 11 78 - 14 - 3880/3.4=1, 3879/5.2=1, 1286/4.6=1, 1681/5.4=1 QD1 ILE 100 - H GLU 114 OK 11 87 - 13 - 1272/4.6=1 QG1 VAL 77 - H GLU 114 OK 11 100 - 11 - 3879/4.8=1, 3880/3.4=1 HB3 LEU 96 - H GLU 114 OK 11 78 - 14 - 3880/3.4=1, 3879/4.8=1, 1286/4.6=1 QG2 VAL 77 - H GLU 414 OK 10 96 - 10 - QG2 VAL 77 - H GLU 114 poor 10 96 - 10 - QQG VAL 104 - H GLU 414 poor 7 68 - 10 - QQG VAL 104 - H GLU 114 lone 7 68 - 10 - Peak 1279 from n15no.peaks (0.76, 7.83, 120.84 ppm; 4.61 A): 9 out of 10 assignments used, quality = 0.88: ?HB3 LEU 73 + H GLU 414 OK 33 96 - 35 - 1287/4.6=6, 1273/4.6=5, 1680/5.4=5, 3744/6.9=3...(11) ?HB3 LEU 73 + H GLU 114 OK 32 96 - 33 - 1287/4.6=6, 1273/4.6=5, 1680/5.8=4, 3744/6.5=4...(11) QD1 LEU 65 + H GLU 414 OK 25 99 - 25 - 1287/4.6=4, 1680/5.4=3, 1273/4.6=3, 2368/3.6=2...(9) QD1 LEU 65 + H GLU 114 OK 24 99 - 24 - 1287/4.6=4, 1273/4.6=3, 1680/5.8=3, 3744/6.5=2...(9) QD1 LEU 87 + H GLU 414 OK 17 81 - 21 - 2.1/3101=6, 1287/4.6=2, 3795/6.8=1, 3793/6.8=1...(9) QD1 LEU 87 + H GLU 114 OK 16 81 - 20 - 2.1/3101=6, 1287/4.6=2, 3744/6.5=1, 3795/6.8=1...(8) QD2 LEU 89 + H GLU 414 OK 14 76 - 18 - 1287/4.6=3, 1680/5.4=2, 3199/563=1, 6.5/1278=1...(8) QD2 LEU 89 + H GLU 114 OK 13 76 - 17 - 1287/4.6=3, 1680/5.8=2, 3199/563=1, 3744/6.5=1...(9) QD1 LEU 84 + H GLU 414 OK 10 81 - 13 - 6.3/3042=1, 1287/4.6=1 QD1 LEU 84 - H GLU 114 poor 10 81 - 12 - 6.3/3042=1, 1287/4.6=1 Peak 1280 from n15no.peaks (1.91, 7.83, 120.84 ppm; 3.38 A): 4 out of 26 assignments used, quality = 0.92: HB3 GLU 113 + H GLU 114 OK 59 100 - 59 - 4.6=39, 4.0/535=6, 1.8/3828=6, 3.0/3819=4...(13) HB3 GLU 113 + H GLU 414 OK 46 100 - 46 - 4.0/535=6, 3.0/3822=4, 1.8/3828=4, 3.0/3817=4...(21) HB3 PRO 112 + H GLU 114 OK 42 100 - 42 - 6.8=12, 3.9/535=6, 1.8/1277=4, 2.3/3803=4...(13) HB3 PRO 112 + H GLU 414 OK 42 100 - 42 - 3.9/535=6, 1.8/1277=4, 2.3/3803=4, 6.0/572=4...(17) HB3 PRO 109 - H GLU 414 OK 15 65 - 22 - 3.9/539=4, ~3856=3, 6.8/563=2, 3686/5.4=2...(8) HG LEU 118 - H GLU 114 OK 14 81 - 18 - 2.1/3916=3, 3912=2, 2.1/3921=2, 3913/4.6=1 HB3 PRO 109 - H GLU 114 OK 14 65 - 21 - 3.9/539=4, ~3856=3, 6.8/563=2, 3686/5.8=2...(8) HG LEU 118 - H GLU 414 OK 14 81 - 17 - 2.1/3916=3, 3912=2, 2.1/3921=2, 3913/4.6=1 QB ALA 61 - H GLU 414 OK 13 83 - 16 - 1608/5.1=2, 1669=2, 1601/5.4=1, 6.4/2243=1 QB ALA 61 - H GLU 114 OK 12 83 - 15 - 1608/5.4=2, 1669=1, 6.4/2243=1, 1601/5.8=1 HG LEU 122 - H GLU 414 poor 9 81 - 11 - 3990/4.6=2, 3989=2, 2.1/3992=1 HG LEU 122 - H GLU 114 poor 9 81 - 11 - 3990/4.6=2, 3989=2, 2.1/3992=1 HB2 ARG 74 - H GLU 414 lone 5 99 - 6 - HB2 ARG 74 - H GLU 114 lone 5 99 - 5 - HB3 GLU 81 - H GLU 414 lone 4 68 - 6 - HB3 GLU 81 - H GLU 114 lone 4 68 - 5 - HB2 LEU 93 - H GLU 414 lone 3 89 - 3 - HB2 LEU 93 - H GLU 114 lone 3 89 - 3 - HB3 ARG 103 - H GLU 414 lone 3 100 - 2 - HB3 ARG 103 - H GLU 114 lone 2 100 - 2 - HB2 ARG 124 - H GLU 414 lone 2 90 - 2 - HB2 ARG 124 - H GLU 114 lone 2 90 - 2 - QB ARG 46 - H GLU 414 lone 1 97 - 1 - QB ARG 46 - H GLU 114 lone 1 97 - 1 - HB3 GLU 125 - H GLU 414 lone 1 78 - 1 - HB3 GLU 125 - H GLU 114 lone 1 78 - 1 - Peak 1281 from n15no.peaks (2.40, 7.95, 121.30 ppm; 4.10 A): 4 out of 16 assignments used, quality = 0.93: HG2 GLU 114 + H ALA 115 OK 71 92 - 77 - 5.2=50, 2.5/3859=15, 1.8/3865=12, 1444/3.6=9...(17) HG2 GLU 114 + H ALA 415 OK 53 92 - 58 - 3870=11, 2.5/3859=10, 1.8/3865=8, 1444/3.6=6...(20) HB2 PRO 58 + H ALA 415 OK 31 96 - 33 - 2132/5.3=5, 512/3.9=3, 504/3.6=3, 2136/2.9=3...(14) HB2 PRO 58 + H ALA 115 OK 29 96 - 31 - 2132/5.7=5, 512/4.0=3, 504/3.6=3, 2136/2.9=3...(14) HG2 GLU 60 - H ALA 415 OK 14 100 - 14 - 2243/4.6=4, 1622/5.3=1, 504/3.6=1 HG2 GLU 60 - H ALA 115 OK 12 100 - 12 - 2243/4.6=4, 1622/5.7=1, 504/3.6=1 HG2 GLU 85 - H ALA 415 OK 11 92 - 12 - 1390/3.6=2, 3039/566=1, 512/3.9=1, 1276/4.6=1 HG2 GLU 85 - H ALA 115 OK 10 92 - 11 - 1390/3.6=2, 3039/566=1, 512/4.0=1, 1276/4.6=1 QG GLN 105 - H ALA 415 lone 7 100 - 7 - QG GLN 105 - H ALA 115 lone 7 100 - 7 - HB2 PRO 98 - H ALA 415 lone 5 99 - 5 - HB2 PRO 98 - H ALA 115 lone 5 99 - 5 - HG2 GLU 81 - H ALA 415 lone 5 96 - 5 - 4.9/534=1 HG2 GLU 81 - H ALA 115 lone 4 96 - 4 - 4.9/534=1 HG2 GLU 76 - H ALA 415 lone 2 87 - 3 - HG2 GLU 76 - H ALA 115 lone 2 87 - 2 - Peak 1282 from n15no.peaks (2.10, 7.95, 121.30 ppm; 3.14 A): 5 out of 28 assignments used, quality = 0.95: QB GLU 114 + H ALA 115 OK 68 98 - 69 - 4.0=50, 2.5/3870=7, 5.0/1284=7, 3.4/534=7...(12) QB GLU 114 + H ALA 415 OK 47 98 - 48 - 3859=9, 3.4/534=5, 2.5/568=5, 2.5/3870=5...(21) HG2 PRO 109 + H ALA 415 OK 36 100 - 36 - 3.8/573=4, 2.3/1283=4, ~1686=4, 2.3/3704=4...(15) HG2 PRO 109 + H ALA 115 OK 36 100 - 36 - 3.8/573=4, 2.3/1283=4, ~1686=4, 2.3/3704=4...(15) HB2 PRO 112 + H ALA 415 OK 32 99 - 32 - 2.3/3804=5, 3.9/564=4, 1.8/1283=4, 3807/4.6=2...(13) HB2 PRO 112 - H ALA 115 OK 28 99 - 29 - 2.3/3804=5, 3.9/564=4, 1.8/1283=3, 3807/4.6=2...(11) HB2 LEU 118 - H ALA 115 OK 21 90 - 24 - 3.9/534=3, 3.0/1857=3, 3.1/3917=3, 3.1/3922=2...(9) HB2 LEU 118 - H ALA 415 OK 20 90 - 23 - 3.9/534=3, 3.1/3917=3, 3.0/1857=3, 3.1/3922=2...(8) QB GLN 59 - H ALA 415 OK 16 100 - 16 - 3.3/565=2, 2211/4.6=2, 2.5/569=2, 130/2.9=1...(6) QB GLN 59 - H ALA 115 OK 15 100 - 15 - 3.3/565=2, 2211/4.6=2, 2.5/569=1, 130/2.9=1 QB GLU 85 - H ALA 415 lone 8 87 - 9 - QB GLU 85 - H ALA 115 lone 8 87 - 9 - QB GLN 105 - H ALA 415 lone 4 97 - 4 - HB2 GLU 60 - H ALA 415 lone 4 81 - 5 - QB GLN 105 - H ALA 115 lone 4 97 - 4 - HB2 GLU 60 - H ALA 115 lone 4 81 - 5 - QB PRO 75 - H ALA 415 lone 3 90 - 4 - QB PRO 75 - H ALA 115 lone 3 90 - 4 - HG3 PRO 97 - H ALA 415 lone 3 100 - 3 - HG3 PRO 40 - H ALA 415 lone 3 99 - 3 - QB GLU 67 - H ALA 415 lone 3 89 - 3 - HG3 PRO 97 - H ALA 115 lone 3 100 - 3 - HG3 PRO 40 - H ALA 115 lone 3 99 - 3 - QB GLU 67 - H ALA 115 lone 3 89 - 3 - HG3 PRO 98 - H ALA 415 lone 3 100 - 3 - HG3 PRO 98 - H ALA 115 lone 3 100 - 3 - HB3 PRO 38 - H ALA 415 lone 1 71 - 2 - HB3 PRO 38 - H ALA 115 lone 1 71 - 2 - Peak 1283 from n15no.peaks (1.90, 7.95, 121.30 ppm; 3.48 A): 6 out of 20 assignments used, quality = 0.93: HB3 PRO 109 + H ALA 415 OK 45 95 - 47 - 3686/2.9=8, 2.3/573=7, 1.8/3704=5, 3703=5...(15) HB3 PRO 109 + H ALA 115 OK 44 95 - 47 - 3686/2.9=8, 2.3/573=7, 1.8/3704=5, 3703=5...(15) HB3 PRO 112 + H ALA 415 OK 36 98 - 37 - 2.3/3804=7, 3.9/564=5, 1.8/1282=3, 1683/2.9=3...(14) HB3 PRO 112 + H ALA 115 OK 32 98 - 33 - 2.3/3804=6, 3.9/564=4, 1.8/1282=3, ~3742=2...(11) HB3 GLU 113 + H ALA 115 OK 31 85 - 36 - 8.0=8, 4.6/534=5, 4.0/564=4, 6.3/3859=3...(13) HB3 GLU 113 + H ALA 415 OK 28 85 - 33 - 4.0/564=5, 4.6/534=4, 3.0/567=3, 6.1/3804=3...(16) QB ALA 61 - H ALA 415 OK 19 99 - 19 - 1601/2.9=4, 6.0/1288=3, 1608/7.2=1, 6.0/2312=1 QB ALA 61 - H ALA 115 OK 18 99 - 18 - 1601/2.9=4, 6.0/1288=3, 6.0/2312=1, ~893=1 HG LEU 96 - H ALA 415 poor 7 71 - 10 - ~1679=4, ~3320=2, 2.1/3356=1, 3.0/1286=1 HG LEU 96 - H ALA 115 poor 7 71 - 10 - ~1679=4, ~3320=2, 2.1/3356=1, 3.0/1286=1 HB2 ARG 74 - H ALA 415 lone 3 78 - 4 - HB2 ARG 74 - H ALA 115 lone 3 78 - 4 - HB3 ARG 103 - H ALA 415 lone 3 89 - 3 - HB3 ARG 103 - H ALA 115 lone 3 89 - 3 - QB ARG 46 - H ALA 415 lone 1 71 - 2 - QB ARG 46 - H ALA 115 lone 1 71 - 2 - HB2 LYS 80 - H ALA 415 lone 1 68 - 2 - HB2 LYS 80 - H ALA 115 lone 1 68 - 2 - HB2 ARG 124 - H ALA 415 lone 1 100 - 1 - HB2 ARG 124 - H ALA 115 lone 1 100 - 1 - Peak 1284 from n15no.peaks (1.42, 7.95, 121.30 ppm; 2.83 A): 4 out of 12 assignments used, quality = 0.91: QB ALA 115 + H ALA 115 OK 84 90 - 92 - 2.9=90, 3.7/565=5, 5.0/3859=3, 4.6/1285=3...(9) QB ALA 115 + H ALA 415 OK 33 90 - 37 - 1690=8, 3.7/565=3, 2.1/569=3, 4.6/1285=2...(14) HG LEU 62 + H ALA 415 OK 11 63 - 18 - 2.1/1288=4, ~1678=2, 514/2.9=1, 2.1/2312=1...(7) HG LEU 62 + H ALA 115 OK 11 63 - 17 - 2.1/1288=4, ~1678=2, 2.1/2312=1, 514/2.9=1...(6) QB ALA 102 - H ALA 415 lone 1 71 - 2 - QB ALA 55 - H ALA 415 lone 1 96 - 1 - QB ALA 102 - H ALA 115 lone 1 71 - 2 - QB ALA 55 - H ALA 115 lone 1 96 - 1 - QB ALA 42 - H ALA 415 lone 1 78 - 1 - QB ALA 42 - H ALA 115 lone 1 78 - 1 - ?HB3 LEU 73 - H ALA 415 lone 0 74 - 0 - ?HB3 LEU 73 - H ALA 115 lone 0 74 - 0 - Peak 1285 from n15no.peaks (1.26, 7.95, 121.30 ppm; 3.77 A): 4 out of 10 assignments used, quality = 0.88: QB ALA 116 + H ALA 115 OK 62 89 - 70 - 5.7=29, 4.6/1284=13, 2.9/565=11, 519/2.9=6...(21) QB ALA 116 + H ALA 415 OK 42 89 - 48 - 2.9/565=8, 4.6/1284=5, 2.1/3896=4, 519/2.9=4...(24) HB2 LEU 73 + H ALA 415 OK 26 99 - 26 - 1.8/1287=6, ~1679=4, ~1680=3, ~1678=2...(10) HB2 LEU 73 + H ALA 115 OK 24 99 - 24 - 1.8/1287=5, ~1679=4, ~1680=3, ~1678=2...(7) ?HB3 LEU 73 - H ALA 415 lone 4 91 - 4 - ?HB3 LEU 73 - H ALA 115 lone 3 91 - 4 - QG2 THR 56 - H ALA 415 lone 3 85 - 4 - QG2 THR 56 - H ALA 115 lone 3 85 - 4 - HG3 GLN 91 - H ALA 415 lone 3 92 - 3 - HG3 GLN 91 - H ALA 115 lone 3 92 - 3 - Peak 1286 from n15no.peaks (0.91, 7.95, 121.30 ppm; 4.08 A): 6 out of 20 assignments used, quality = 0.94: QD2 LEU 118 + H ALA 115 OK 50 100 - 50 - 3917=8, 2.1/3922=4, 4.8/534=4, 2.1/3913=4...(19) QD2 LEU 118 + H ALA 415 OK 49 100 - 49 - 3917=7, 2.1/3922=4, 2.1/3913=4, 4.8/534=4...(18) QD1 LEU 118 + H ALA 115 OK 36 81 - 45 - 2.1/3917=6, 3922=5, 4.8/534=4, 2.1/3913=4...(16) QD1 LEU 118 + H ALA 415 OK 35 81 - 44 - 2.1/3917=5, 3922=5, 2.1/3913=4, 4.8/534=4...(17) QG1 VAL 88 + H ALA 415 OK 27 100 - 28 - 2.1/3152=3, 1681/2.9=2, 4.3/565=2, 3880/3.9=2...(13) QG1 VAL 88 + H ALA 115 OK 26 100 - 26 - 2.1/3152=3, 1681/2.9=2, 4.3/565=2, 3880/4.0=2...(11) HB3 LEU 96 - H ALA 415 OK 18 98 - 19 - ~1679=4, ~3320=2, 3.2/3356=2, 1681/2.9=2 HB3 LEU 96 - H ALA 115 OK 18 98 - 18 - ~1679=4, ~3320=2, 3.2/3356=2, 1681/2.9=1 ?HB3 LEU 73 - H ALA 415 OK 15 100 - 15 - 1681/2.9=2, 3880/3.9=2, 3879/5.0=2, 3876/5.0=1...(7) QG2 ILE 100 - H ALA 415 OK 15 97 - 16 - 1681/2.9=2, 1677/4.6=1, 3880/3.9=1, 1676=1 QG2 ILE 100 - H ALA 115 OK 15 97 - 15 - 1681/2.9=2, 1677/4.6=1, 1676=1, 3880/4.0=1 ?HB3 LEU 73 - H ALA 115 OK 14 100 - 14 - 1681/2.9=2, 3880/4.0=2, 3879/5.2=1, 1278/4.6=1...(6) QD1 LEU 93 - H ALA 415 OK 10 73 - 14 - 2.1/3293=3, 3299=2, 3287/3.6=1 QD1 LEU 93 - H ALA 115 poor 10 73 - 14 - 2.1/3293=3, 3299=2, 3287/3.6=1 QD2 LEU 86 - H ALA 415 poor 10 81 - 12 - 1681/2.9=1 QD2 LEU 86 - H ALA 115 poor 9 81 - 11 - QG1 VAL 77 - H ALA 415 lone 9 99 - 9 - QG1 VAL 77 - H ALA 115 lone 9 99 - 9 - QG2 VAL 77 - H ALA 415 lone 6 71 - 8 - QG2 VAL 77 - H ALA 115 lone 5 71 - 8 - Peak 1287 from n15no.peaks (0.76, 7.95, 121.30 ppm; 3.70 A): 6 out of 10 assignments used, quality = 0.65: ?HB3 LEU 73 + H ALA 415 OK 18 96 - 19 - 1680/2.9=6, 1279/4.6=4, 1273/7.9=2, 979/4.6=1 ?HB3 LEU 73 + H ALA 115 OK 17 96 - 18 - 1680/2.9=6, 1279/4.6=4, 1273/7.7=2, 979/4.6=1 QD1 LEU 65 + H ALA 415 OK 16 99 - 17 - 1680/2.9=4, 1279/4.6=2, 792/2.9=1, 979/4.6=1 QD1 LEU 65 + H ALA 115 OK 16 99 - 16 - 1680/2.9=4, 1279/4.6=2, 792/2.9=1, 979/4.6=1 QD2 LEU 89 + H ALA 415 OK 15 76 - 20 - 1680/2.9=3, 4.8/565=1, 979/4.6=1, 856/2.9=1 QD2 LEU 89 + H ALA 115 OK 14 76 - 19 - 1680/2.9=3, 979/4.6=1, 4.8/565=1, 856/2.9=1 QD1 LEU 87 - H ALA 415 lone 8 81 - 10 - 1680/2.9=2, 1279/4.6=1 QD1 LEU 87 - H ALA 115 lone 7 81 - 9 - 1680/2.9=1, 1279/4.6=1 QD1 LEU 84 - H ALA 415 lone 5 81 - 6 - 1680/2.9=1 QD1 LEU 84 - H ALA 115 lone 5 81 - 6 - 1680/2.9=1 Peak 1288 from n15no.peaks (0.49, 7.95, 121.30 ppm; 4.79 A): 4 out of 4 assignments used, quality = 0.93: QD1 LEU 62 + H ALA 415 OK 68 100 - 68 - 1619/5.3=11, 978/4.6=9, ~1678=7, 3885/2.9=6...(28) QD1 LEU 62 + H ALA 115 OK 65 100 - 65 - 1619/5.7=10, 978/4.6=9, ~1678=7, 3885/2.9=6...(26) ?HB3 LEU 73 + H ALA 415 OK 23 69 - 34 - 1679/2.9=7, 1619/5.3=4, 978/4.6=4, 3835/7.2=3...(10) ?HB3 LEU 73 + H ALA 115 OK 21 69 - 30 - 1679/2.9=7, 978/4.6=4, 1619/5.7=4, 3837/6.9=3...(10) Peak 1289 from n15no.peaks (2.78, 7.76, 120.22 ppm; 4.69 A): 4 out of 10 assignments used, quality = 0.64: HB2 ASP 120 + H ALA 417 OK 29 73 - 40 - 1492/2.9=9, ~1485=8, 1490/2.9=7, ~1487=7...(9) HB2 ASP 120 + H ALA 117 OK 28 73 - 39 - 1492/2.9=9, ~1485=8, 1490/2.9=6, ~1487=6...(8) QB TYR 52 + H ALA 417 OK 16 100 - 16 - 3.9/57=3, 2.5/577=2, 1307/7.8=2, 5.0/3902=1...(6) QB TYR 52 + H ALA 117 OK 14 100 - 14 - 3.9/57=3, 2.5/577=2, 1307/8.0=1, 5.0/3902=1 HD3 ARG 78 - H ALA 417 lone 9 99 - 9 - 1307/7.8=1, 2800/2.9=1 HD3 ARG 78 - H ALA 117 lone 8 99 - 8 - 2800/2.9=1, 1307/8.0=1 HB3 TRP 72 - H ALA 417 lone 6 89 - 6 - 1307/7.8=2, 7.3/1299=1 HB3 TRP 72 - H ALA 117 lone 5 89 - 5 - 1307/8.0=2, 7.3/1299=1 HB2 ASP 37 - H ALA 417 lone 3 96 - 3 - HB2 ASP 37 - H ALA 117 lone 3 96 - 3 - Peak 1290 from n15no.peaks (2.40, 7.76, 120.22 ppm; 4.89 A): 6 out of 20 assignments used, quality = 0.93: HB2 PRO 58 + H ALA 417 OK 50 100 - 50 - 2132/3.6=12, 2136/3.6=7, 3.0/575=5, 3.0/577=4...(15) HB2 PRO 58 + H ALA 117 OK 45 100 - 45 - 2132/3.7=11, 2136/3.6=7, 3.0/575=4, 3.0/577=4...(13) HG2 GLU 114 + H ALA 117 OK 42 99 - 42 - 6.3/1295=7, 8.3/1294=6, 4.8/574=6, 4.2/577=5...(13) HG2 GLU 114 + H ALA 417 OK 35 99 - 35 - 6.3/1295=5, 4.8/574=5, 4.2/577=4, 2.5/1292=4...(13) HG2 GLU 60 + H ALA 417 OK 18 99 - 19 - 2243/4.6=3, 1622/3.6=2, 4.2/2248=2, 6.9/2216=2...(8) HG2 GLU 60 + H ALA 117 OK 18 99 - 18 - 2243/4.5=3, 1622/3.7=2, 4.2/2248=2, 6.9/2216=2...(7) HB2 PRO 98 - H ALA 417 lone 9 100 - 9 - 1622/3.6=1, 3.0/575=1, 409/3.6=1 HB2 PRO 98 - H ALA 117 lone 8 100 - 8 - 1622/3.7=1, 409/3.6=1 HG2 GLU 85 - H ALA 417 lone 8 99 - 8 - 2.5/1292=1, 6.8/3087=1, 1.8/1291=1, 3031/7.2=1 HG2 GLU 67 - H ALA 417 poor 8 73 - 11 - 1.8/1291=2, 5.2/533=1, 2.5/1292=1, 4.0/2248=1 HG2 GLU 85 - H ALA 117 lone 8 99 - 8 - 2.5/1292=1, 3031/6.8=1, 1.8/1291=1 HG2 GLU 67 - H ALA 117 lone 7 73 - 10 - 1.8/1291=2, 5.2/533=1 QG GLN 105 - H ALA 417 lone 5 100 - 5 - QG GLN 105 - H ALA 117 lone 5 100 - 5 - HG2 GLU 81 - H ALA 117 lone 4 85 - 5 - 4.9/574=1 HG2 GLU 81 - H ALA 417 lone 4 85 - 5 - 4.9/574=1 HG2 GLN 101 - H ALA 417 lone 4 73 - 6 - HG2 GLN 101 - H ALA 117 lone 4 73 - 5 - HG2 GLU 76 - H ALA 417 lone 3 97 - 3 - HG2 GLU 76 - H ALA 117 lone 3 97 - 3 - Peak 1291 from n15no.peaks (2.24, 7.76, 120.22 ppm; 4.41 A): 12 out of 24 assignments used, quality = 0.93: HG2 PRO 58 + H ALA 417 OK 26 83 - 32 - 1621/3.6=6, 2.3/1290=5, 2.3/575=5, 2.3/577=4...(9) HG3 GLU 113 + H ALA 117 OK 24 89 - 28 - 3839/3.7=6, 5.4/574=4, 3.6/575=3, 3.0/1293=3...(11) HG2 PRO 58 + H ALA 117 OK 24 83 - 29 - 1621/3.7=6, 2.3/1290=5, 2.3/575=4, 2.3/577=4...(9) HG3 GLU 113 + H ALA 417 OK 23 89 - 26 - 3839/3.6=6, 5.4/574=3, 3.0/1293=3, 3.6/575=3...(10) HG3 GLU 114 + H ALA 117 OK 21 60 - 35 - 6.3/1295=6, 1.8/1290=5, 4.8/574=5, 8.3/1294=4...(11) HB2 LEU 89 + H ALA 417 OK 21 71 - 29 - 5.7/1298=4, 1889=4, 1.8/1891=4, 4.0/533=3...(11) HB2 LEU 89 + H ALA 117 OK 20 71 - 28 - 5.7/1298=4, 1.8/1891=3, 1889=3, 4.0/533=3...(11) HB VAL 119 + H ALA 117 OK 19 60 - 31 - 2.1/1298=9, 7.5/1296=5, 7.5/574=4, 6.6/1297=2...(11) HG3 GLU 114 + H ALA 417 OK 18 60 - 30 - 1.8/1290=4, 4.8/574=4, 6.3/1295=4, 4.2/577=4...(12) HB VAL 119 + H ALA 417 OK 16 60 - 27 - 2.1/1298=7, 7.3/1289=2, 3960/3.6=2, 7.5/1296=2...(12) HG3 GLU 67 + H ALA 417 OK 11 95 - 12 - 5.2/533=1 HG3 GLU 67 + H ALA 117 OK 10 95 - 11 - HG3 GLU 85 - H ALA 417 lone 7 87 - 8 - 2.5/1292=1 HG3 GLU 85 - H ALA 117 lone 7 87 - 7 - 2.5/1292=1 QG GLU 54 - H ALA 417 lone 6 76 - 8 - 3.3/575=1 QG GLU 54 - H ALA 117 lone 5 76 - 7 - 3.3/575=1 HB2 PRO 38 - H ALA 417 lone 5 68 - 7 - 1518/8.6=1, 1517/6.7=1 HB2 PRO 38 - H ALA 117 lone 4 68 - 5 - HG2 PRO 40 - H ALA 417 lone 3 68 - 5 - HG3 GLU 81 - H ALA 117 lone 3 81 - 4 - HG3 GLU 81 - H ALA 417 lone 3 81 - 4 - HG2 PRO 40 - H ALA 117 lone 3 68 - 4 - HB2 MET 83 - H ALA 417 lone 3 81 - 3 - HB2 MET 83 - H ALA 117 lone 3 81 - 3 - Peak 1292 from n15no.peaks (2.12, 7.76, 120.22 ppm; 4.06 A): 5 out of 32 assignments used, quality = 0.92: HB2 LEU 118 + H ALA 117 OK 53 100 - 53 - 6.9=21, 3.9/574=13, 5.5/1296=10, 3.1/1297=5...(11) QB GLU 114 + H ALA 117 OK 43 96 - 45 - 5.0/1295=7, 3.4/574=6, 7.0/1294=5, 2.5/577=5...(15) HB2 LEU 118 + H ALA 417 OK 39 100 - 40 - 3.9/574=7, 5.5/1296=4, 3.0/1293=4, 533/6.7=4...(16) QB GLU 114 + H ALA 417 OK 37 96 - 39 - 3.4/574=5, 5.0/1295=5, 2.5/577=5, 2.5/1290=3...(16) QB GLN 59 + H ALA 417 OK 20 90 - 23 - 2.5/2216=3, 3.3/533=3, 2211/4.5=3, 5.6/1290=2...(7) QB GLN 59 - H ALA 117 OK 20 90 - 22 - 2.5/2216=3, 3.3/533=3, 2211/4.6=3, 5.6/1290=2...(6) HB3 GLN 64 - H ALA 417 OK 12 92 - 13 - 3.0/577=2, 8.9/1299=2, 5.9/577=1, 4.0/180=1 HB2 GLU 60 - H ALA 417 OK 12 100 - 12 - 3.0/2248=2, 3.0/1290=1, 6.4/2216=1, 5.8/2213=1 HB3 GLN 64 - H ALA 117 OK 12 92 - 13 - 3.0/577=2, 8.9/1299=2, 5.9/577=1, 4.0/180=1 HB2 GLU 60 - H ALA 117 OK 12 100 - 12 - 3.0/2248=2, 3.0/1290=1, 6.4/2216=1, 5.8/2213=1 QG GLU 90 - H ALA 417 OK 12 93 - 12 - 2.1/3206=2, 3.4/3208=2, 8.2/1298=1, 7.2/1889=1 QB GLU 85 - H ALA 417 OK 12 100 - 12 - ~3904=1, 5.1/3087=1, 3042/4.6=1 QB GLU 85 - H ALA 117 OK 11 100 - 11 - ~3904=1, 3042/4.5=1, 3033/6.8=1, 5.1/3087=1 QG GLU 90 - H ALA 117 OK 11 93 - 12 - 2.1/3206=2, 3.4/3208=2, 8.2/1298=1 HB2 PRO 112 - H ALA 117 OK 10 63 - 16 - 1.8/1293=2, 5.2/575=2, 6.8/574=2, 3.0/575=1...(6) HB2 PRO 112 - H ALA 417 OK 10 63 - 16 - 1.8/1293=2, 5.2/575=2, 3.0/575=1, 6.8/574=1...(6) QB GLU 67 - H ALA 417 lone 10 100 - 10 - 4.0/533=1, 2.5/1291=1, 2.5/2248=1 QB GLU 67 - H ALA 117 lone 9 100 - 9 - 4.0/533=1, 2.5/1291=1 QG GLU 53 - H ALA 417 poor 9 65 - 14 - 3.3/3902=2, 6.0/1289=2 QG GLU 53 - H ALA 117 poor 9 65 - 13 - 3.3/3902=2, 6.0/1289=1 HG2 PRO 109 - H ALA 417 lone 6 83 - 7 - 1685/5.9=1 HG2 PRO 109 - H ALA 117 lone 5 83 - 7 - 1685/6.1=1 QB GLN 71 - H ALA 417 lone 4 92 - 5 - QB GLN 71 - H ALA 117 lone 4 92 - 5 - HG3 PRO 98 - H ALA 417 lone 4 73 - 6 - 1563/4.5=1 HG3 PRO 40 - H ALA 417 lone 4 92 - 4 - HG3 PRO 98 - H ALA 117 lone 4 73 - 5 - 1563/4.6=1 HG3 PRO 40 - H ALA 117 lone 4 92 - 4 - HG3 PRO 97 - H ALA 417 lone 4 68 - 5 - 2.3/575=1 HG3 PRO 97 - H ALA 117 lone 3 68 - 5 - 2.3/575=1 HG3 MET 83 - H ALA 417 lone 3 73 - 3 - HG3 MET 83 - H ALA 117 lone 2 73 - 3 - Peak 1293 from n15no.peaks (1.93, 7.76, 120.22 ppm; 4.28 A): 11 out of 24 assignments used, quality = 0.94: HG LEU 118 + H ALA 117 OK 49 99 - 49 - 7.9=16, 5.0/574=10, 6.8/1296=7, 2.1/1297=6...(11) HG LEU 118 + H ALA 417 OK 41 99 - 42 - 3912/4.6=6, 5.0/574=5, 2.1/1297=5, 3927/6.7=4...(16) HB3 GLU 113 + H ALA 117 OK 26 98 - 27 - 4.6/574=5, 7.6/1295=3, 3.0/575=3, 3.0/1291=3...(10) HB3 GLU 113 + H ALA 417 OK 25 98 - 26 - 4.6/574=4, 3.0/575=3, 3.0/1291=2, 7.6/1295=2...(11) HG LEU 122 + H ALA 417 OK 18 99 - 19 - 3989/4.6=4, 4017/6.7=4, 4004/6.4=3, 3990/7.8=2 HG LEU 122 + H ALA 117 OK 17 99 - 17 - 3989/4.5=4, 4017/6.9=4, 4004/6.3=3, 3990/7.7=2 HB3 PRO 112 + H ALA 117 OK 15 85 - 18 - 6.8/574=2, 5.2/575=2, 3.0/575=2, 3.0/577=1...(8) HB3 PRO 112 + H ALA 417 OK 15 85 - 18 - 5.2/575=2, 3.0/575=2, 6.8/574=2, 1683/5.9=1...(7) HB2 LEU 93 + H ALA 417 OK 12 100 - 12 - 3280=2, 2.9/1866=1 HB2 LEU 93 + H ALA 117 OK 12 100 - 11 - 3280=2 HB2 LEU 65 + H ALA 417 OK 11 85 - 12 - 3.0/576=1, 4.0/202=1, 169/3.6=1, 6.2/577=1 HB2 LEU 65 - H ALA 117 poor 10 85 - 12 - 4.0/202=1, 3.0/576=1 HB3 ARG 103 - H ALA 417 lone 5 97 - 5 - HB3 ARG 103 - H ALA 117 lone 5 97 - 5 - HB3 GLU 81 - H ALA 417 lone 4 96 - 5 - HB3 GLU 81 - H ALA 117 lone 4 96 - 5 - HB2 ARG 74 - H ALA 417 lone 4 99 - 4 - HB2 ARG 74 - H ALA 117 lone 4 99 - 4 - HB3 GLN 101 - H ALA 417 lone 3 76 - 4 - HB3 GLN 101 - H ALA 117 lone 3 76 - 4 - QB ARG 46 - H ALA 417 lone 3 100 - 3 - QB ARG 46 - H ALA 117 lone 3 100 - 3 - HB3 GLU 125 - H ALA 417 lone 2 99 - 2 - HB3 GLU 125 - H ALA 117 lone 2 99 - 2 - Peak 1294 from n15no.peaks (1.25, 7.76, 120.22 ppm; 3.11 A): 2 out of 8 assignments used, quality = 0.86: QB ALA 116 + H ALA 117 OK 76 100 - 76 - 3.7=62, 2.9/533=8, 4.7/1296=8, 2075/2.9=6...(12) QB ALA 116 + H ALA 417 OK 41 100 - 41 - 1659=11, 2.9/533=5, 2.1/576=4, 4.3/3902=3...(12) HB2 LEU 73 - H ALA 417 lone 7 99 - 7 - 1.8/1299=1, 981/4.5=1, 518/3.6=1 HB2 LEU 73 - H ALA 117 lone 6 99 - 6 - 1.8/1299=1, 518/3.6=1, 981/4.6=1 ?HB3 LEU 73 - H ALA 417 lone 2 92 - 2 - ?HB3 LEU 73 - H ALA 117 lone 2 92 - 2 - HG3 GLN 91 - H ALA 417 lone 1 63 - 2 - HG3 GLN 91 - H ALA 117 lone 1 63 - 2 - Peak 1295 from n15no.peaks (1.40, 7.76, 120.22 ppm; 3.72 A): 4 out of 8 assignments used, quality = 0.86: QB ALA 115 + H ALA 117 OK 57 100 - 57 - 6.1=23, 4.6/1294=11, 3.7/533=8, 6.0/1296=7...(12) QB ALA 115 + H ALA 417 OK 39 100 - 39 - 4.6/1294=6, 3.7/533=6, 982/4.5=4, 2.1/576=3...(15) HG LEU 62 + H ALA 417 OK 27 99 - 28 - 2.1/1299=8, 2.1/2311=3, 982/4.5=3, 2299=3...(8) HG LEU 62 + H ALA 117 OK 27 99 - 27 - 2.1/1299=8, 2.1/2311=3, 982/4.6=3, 2299=3...(8) HB3 LEU 45 - H ALA 417 lone 3 97 - 3 - HB3 LEU 45 - H ALA 117 lone 3 97 - 3 - ?HB3 LEU 73 - H ALA 417 lone 0 77 - 1 - ?HB3 LEU 73 - H ALA 117 lone 0 77 - 1 - Peak 1296 from n15no.peaks (1.52, 7.76, 120.22 ppm; 2.67 A): 2 out of 20 assignments used, quality = 0.87: QB ALA 117 + H ALA 117 OK 81 100 - 81 - 2.9=75, 3.6/574=7, 4.7/1294=5, ~1695=2...(7) QB ALA 117 + H ALA 417 OK 31 100 - 32 - 1695=10, 2.1/3902=4, 3.6/574=3, 523/2.9=3...(10) QB ALA 63 - H ALA 417 poor 7 71 - 11 - 1695=2, 2.1/577=2, 5.8/1299=2 QB ALA 63 - H ALA 117 poor 7 71 - 10 - 1695=2, 5.8/1299=2, 2.1/577=2 HB3 LEU 68 - H ALA 417 lone 2 98 - 2 - HB3 LEU 68 - H ALA 117 lone 2 98 - 2 - HB2 LEU 96 - H ALA 417 lone 2 83 - 3 - HB3 ARG 78 - H ALA 417 lone 2 100 - 2 - HB2 LEU 96 - H ALA 117 lone 2 83 - 2 - HB3 ARG 78 - H ALA 117 lone 2 100 - 2 - HG3 ARG 70 - H ALA 417 lone 2 100 - 2 - HG3 ARG 70 - H ALA 117 lone 2 100 - 2 - HB2 ARG 44 - H ALA 417 lone 1 78 - 1 - HB2 ARG 44 - H ALA 117 lone 1 78 - 1 - QG ARG 108 - H ALA 417 lone 1 100 - 1 - QG ARG 108 - H ALA 117 lone 1 100 - 1 - HB3 LYS 80 - H ALA 417 lone 1 68 - 1 - HB3 LYS 80 - H ALA 117 lone 1 68 - 1 - ?HB3 LEU 73 - H ALA 417 lone 0 59 - 0 - ?HB3 LEU 73 - H ALA 117 lone 0 59 - 0 - Peak 1297 from n15no.peaks (0.90, 7.76, 120.22 ppm; 4.40 A): 5 out of 20 assignments used, quality = 0.93: QD2 LEU 118 + H ALA 117 OK 60 97 - 62 - 6.8=27, 5.6/1296=12, 4.8/574=12, 2.1/1293=6...(12) QD2 LEU 118 + H ALA 417 OK 45 97 - 47 - 3916/4.6=6, 4.8/574=6, 2.1/1293=5, 887/6.4=5...(17) QD1 LEU 118 + H ALA 117 OK 37 63 - 59 - 6.8=27, 5.6/1296=12, 4.8/574=12, 2.1/1293=6...(9) QG1 VAL 88 + H ALA 417 OK 28 100 - 28 - 2.1/1298=9, 4.3/533=3, 3.9/367=2, 5.7/1889=2...(10) QG1 VAL 88 + H ALA 117 OK 27 100 - 27 - 2.1/1298=8, 4.3/533=3, 3.9/367=2, 5.7/1889=2...(9) QD1 LEU 118 - H ALA 417 OK 25 63 - 40 - 4.8/574=6, 2.1/1293=5, 5.6/1296=5, 1305/4.6=4...(14) QG2 ILE 100 - H ALA 417 OK 12 100 - 12 - 1677/4.5=1, 1610/1298=1 HB3 LEU 96 - H ALA 417 OK 12 90 - 13 - 3.0/3368=1 HB3 LEU 96 - H ALA 117 OK 11 90 - 12 - 3.0/3368=1 QG2 ILE 100 - H ALA 117 OK 10 100 - 10 - 1677/4.6=1, 1610/1298=1 QD2 LEU 86 - H ALA 417 OK 10 93 - 11 - 8.0/1298=2, 3.6/3087=2 QD2 LEU 86 - H ALA 117 poor 10 93 - 10 - 8.0/1298=2, 3.6/3087=2 QG1 VAL 77 - H ALA 417 lone 7 100 - 7 - QG1 VAL 77 - H ALA 117 lone 6 100 - 6 - ?HB3 LEU 73 - H ALA 417 lone 6 100 - 6 - 1681/5.9=1 ?HB3 LEU 73 - H ALA 117 lone 6 100 - 5 - 1681/6.1=1 QG2 VAL 77 - H ALA 417 lone 6 87 - 6 - QG2 VAL 77 - H ALA 117 lone 5 87 - 6 - QD1 ILE 100 - H ALA 417 lone 4 73 - 5 - QD1 ILE 100 - H ALA 117 lone 4 73 - 5 - Peak 1298 from n15no.peaks (1.12, 7.76, 120.22 ppm; 4.55 A): 4 out of 6 assignments used, quality = 0.63: QG1 VAL 119 + H ALA 117 OK 24 65 - 37 - 6.9/1296=8, 6.6/574=6, 3883/3.6=6, 8.9/1294=4...(12) QG2 VAL 88 + H ALA 417 OK 23 98 - 23 - 2.1/1297=3, 4.3/533=3, 3883/3.6=3, 3.9/367=2...(8) QG2 VAL 88 + H ALA 117 OK 22 98 - 22 - 2.1/1297=3, 4.3/533=3, 3883/3.6=2, 3.9/367=2...(8) QG1 VAL 119 + H ALA 417 OK 20 65 - 31 - 3883/3.6=6, 6.6/1289=3, 6.6/574=3, 6.9/1296=3...(13) ?HB3 LEU 73 - H ALA 417 lone 2 99 - 2 - ?HB3 LEU 73 - H ALA 117 lone 2 99 - 2 - Peak 1299 from n15no.peaks (0.49, 7.76, 120.22 ppm; 5.09 A): 4 out of 4 assignments used, quality = 0.91: QD1 LEU 62 + H ALA 417 OK 65 100 - 65 - 1619/3.6=18, 978/4.5=10, 2303=9, 2.1/1295=8...(18) QD1 LEU 62 + H ALA 117 OK 64 100 - 64 - 1619/3.7=18, 978/4.6=10, 2303=9, 2.1/1295=8...(18) ?HB3 LEU 73 + H ALA 417 OK 17 69 - 24 - 1619/3.6=5, 1679/5.9=5, 978/4.5=4, 1288/7.8=3...(6) ?HB3 LEU 73 + H ALA 117 OK 15 69 - 22 - 1619/3.7=5, 978/4.6=4, 1679/6.1=4, 1288/7.7=3...(6) Peak 1300 from n15no.peaks (1.96, 7.80, 119.44 ppm; 2.92 A): 4 out of 60 assignments used, quality = 0.94: QB ARG 123 + H ARG 123 OK 75 96 - 79 - 3.4=65, 4.0/591=6, 2.5/4043=5, 2.5/3565=5...(16) QB ARG 123 + H ARG 423 OK 53 96 - 56 - 4048=10, 2.5/4046=6, 1230/3.0=6, 2.2/612=5...(27) HG LEU 122 + H ARG 123 OK 28 65 - 42 - 5.5=15, 4.3/3985=7, 3.0/1884=4, 3.0/1881=4...(14) HG LEU 122 + H ARG 423 OK 24 65 - 37 - 4.3/3985=4, 3.0/1884=3, 3.0/1881=3, 563/3.6=3...(20) HG LEU 118 - H LEU 118 poor 9 24 - 38 - 5.0=20, 888/2.9=4, ~887=3, ~886=3...(10) HG LEU 118 - H LEU 418 poor 8 24 - 32 - 888/3.0=3, 3927/4.0=3, ~887=3, ~886=3...(17) HG LEU 118 - H ARG 423 lone 6 65 - 9 - 3911/4.6=2, 3910/3.6=2 HG LEU 118 - H ARG 123 lone 5 65 - 8 - 3911/4.5=2, 3910/3.6=2 HB3 GLU 125 - H ARG 423 lone 5 68 - 7 - 3.0/610=2, 8.8/4048=1, 8.9/611=1 QG PRO 75 - H ARG 423 lone 4 71 - 6 - QG PRO 75 - H ARG 123 lone 4 71 - 6 - HG LEU 122 - H LEU 418 poor 4 24 - 16 - 4017/4.0=2, 4004/3.0=2, 4002/6.3=2, 3.0/1881=2...(8) HG LEU 122 - H LEU 118 poor 4 24 - 16 - 4017/3.9=2, 4004/2.9=2, 4002/6.3=2, 3.0/1881=2...(8) QB ARG 123 - H LEU 418 lone 4 41 - 9 - 4048=1, 2.2/4041=1, 2.5/4043=1 QB ARG 123 - H LEU 118 lone 4 41 - 9 - 4048=1, 2.2/4041=1, 2.5/4043=1 HB3 GLU 125 - H ARG 123 lone 4 68 - 5 - 3.0/610=2, 7.5/591=1 QB GLU 76 - H ARG 423 lone 3 60 - 5 - QB GLU 76 - H ARG 123 lone 3 60 - 5 - HB VAL 104 - H ARG 423 lone 3 100 - 3 - HB VAL 104 - H ARG 123 lone 3 100 - 3 - HB3 GLN 101 - H ARG 423 lone 2 97 - 2 - HB3 GLN 101 - H ARG 123 lone 2 97 - 2 - HB2 LEU 65 - H LEU 418 lone 1 38 - 3 - HB3 PRO 126 - H ARG 423 lone 1 83 - 1 - HB2 LEU 65 - H LEU 118 lone 1 38 - 3 - HB2 PRO 109 - H LEU 418 lone 1 22 - 5 - HB2 PRO 109 - H LEU 118 lone 1 22 - 5 - HB2 LEU 65 - H ARG 423 lone 1 92 - 1 - HB2 LEU 65 - H ARG 123 lone 1 92 - 1 - HB3 PRO 126 - H ARG 123 lone 1 83 - 1 - QB ARG 70 - H ARG 423 lone 1 89 - 1 - QB ARG 70 - H ARG 123 lone 1 89 - 1 - HB2 PRO 109 - H ARG 423 lone 1 60 - 1 - HB2 PRO 109 - H ARG 123 lone 1 60 - 1 - QB ARG 70 - H LEU 418 lone 1 36 - 2 - QB ARG 70 - H LEU 118 lone 1 36 - 2 - HB VAL 104 - H LEU 118 lone 1 46 - 1 - HB VAL 104 - H LEU 418 lone 1 46 - 1 - HB3 PRO 98 - H ARG 423 lone 0 65 - 1 - HB3 PRO 98 - H ARG 123 lone 0 65 - 1 - HB2 GLU 53 - H LEU 418 lone 0 41 - 1 - HB2 GLU 53 - H LEU 118 lone 0 41 - 1 - HB3 GLN 101 - H LEU 418 lone 0 42 - 1 - HB3 GLN 101 - H LEU 118 lone 0 42 - 1 - HB3 GLU 81 - H ARG 423 lone 0 78 - 0 - HB3 GLU 81 - H ARG 123 lone 0 78 - 0 - HB2 GLU 53 - H ARG 423 lone 0 96 - 0 - HB2 GLU 53 - H ARG 123 lone 0 96 - 0 - HB3 GLU 125 - H LEU 418 lone 0 26 - 1 - HB3 GLU 125 - H LEU 118 lone 0 26 - 1 - HB3 GLU 81 - H LEU 418 lone 0 30 - 1 - HB3 GLU 81 - H LEU 118 lone 0 30 - 1 - HB3 PRO 126 - H LEU 118 lone 0 33 - 0 - HB3 PRO 126 - H LEU 418 lone 0 33 - 0 - QB GLU 76 - H LEU 418 lone 0 22 - 1 - QB GLU 76 - H LEU 118 lone 0 22 - 1 - HB3 PRO 98 - H LEU 418 lone 0 24 - 0 - HB3 PRO 98 - H LEU 118 lone 0 24 - 0 - QG PRO 75 - H LEU 418 lone 0 27 - 0 - QG PRO 75 - H LEU 118 lone 0 27 - 0 - Peak 1301 from n15no.peaks (1.82, 7.80, 119.44 ppm; 3.19 A): 4 out of 48 assignments used, quality = 0.94: HG2 ARG 123 + H ARG 123 OK 60 100 - 60 - 4.9=27, 2.5/1300=9, 1.8/4043=8, 2.5/612=7...(12) HG2 ARG 123 + H ARG 423 OK 56 100 - 56 - 2.5/4048=8, 3565=7, 1.8/4043=7, 2.5/612=6...(20) HB2 LEU 122 + H ARG 123 OK 45 73 - 61 - 4.6=33, 3.0/3985=12, 4.0/593=6, 1.8/1881=6...(16) HB2 LEU 122 + H ARG 423 OK 36 73 - 49 - 3.0/3985=7, 4.0/593=5, 562/3.6=5, 1.8/1881=5...(22) HB3 ARG 124 - H ARG 123 OK 18 71 - 25 - 7.6=7, 4.0/591=7, 8.9/3985=2, 6.1/1300=2...(9) HB3 ARG 124 - H ARG 423 OK 15 71 - 22 - 4.0/591=5, 4059/4.7=2, 6.1/4048=2, 6.3/4046=2...(9) HB ILE 100 - H ARG 423 lone 8 98 - 8 - HB ILE 100 - H ARG 123 lone 8 98 - 8 - HG2 ARG 103 - H ARG 423 lone 6 98 - 6 - HG2 ARG 103 - H ARG 123 lone 6 98 - 6 - HB2 LEU 122 - H LEU 418 poor 5 28 - 18 - 1882/6.3=2, 1.8/1881=2, 4.0/593=2, 3.0/3989=2...(7) HB2 LEU 122 - H LEU 118 poor 5 28 - 18 - 1882/6.3=2, 1.8/1881=2, 4.0/593=2, 3.0/3989=2...(7) HG2 ARG 123 - H LEU 418 lone 4 46 - 9 - 2.5/4041=2, 1.8/4043=1, 4044=1, 2.5/4048=1 HG2 ARG 123 - H LEU 118 lone 4 46 - 9 - 2.5/4041=2, 1.8/4043=1, 4044=1, 2.5/4048=1 HG LEU 86 - H ARG 123 lone 3 87 - 3 - HG LEU 86 - H ARG 423 lone 3 87 - 3 - HG3 PRO 112 - H LEU 418 lone 2 46 - 5 - HG3 PRO 112 - H LEU 118 lone 2 46 - 5 - HB3 ARG 74 - H ARG 423 lone 2 68 - 3 - HB3 ARG 74 - H ARG 123 lone 2 68 - 3 - HG LEU 87 - H ARG 423 lone 2 92 - 2 - HG LEU 87 - H ARG 123 lone 2 92 - 2 - HG2 ARG 103 - H LEU 418 lone 2 43 - 4 - HG2 ARG 103 - H LEU 118 lone 2 43 - 4 - HG3 PRO 112 - H ARG 423 lone 1 100 - 1 - HG3 PRO 112 - H ARG 123 lone 1 100 - 1 - HG LEU 84 - H ARG 123 lone 1 100 - 1 - HG LEU 84 - H ARG 423 lone 1 100 - 1 - HG2 GLN 91 - H ARG 423 lone 1 93 - 1 - HG2 GLN 91 - H ARG 123 lone 1 93 - 1 - HG LEU 86 - H LEU 118 lone 1 35 - 2 - HG LEU 86 - H LEU 418 lone 1 35 - 2 - HB3 ARG 124 - H LEU 418 lone 1 27 - 3 - HB3 ARG 124 - H LEU 118 lone 1 27 - 3 - HB ILE 100 - H LEU 418 lone 1 43 - 1 - HB ILE 100 - H LEU 118 lone 1 43 - 1 - HG LEU 87 - H LEU 418 lone 0 38 - 1 - HG LEU 87 - H LEU 118 lone 0 38 - 1 - HB3 GLU 41 - H ARG 423 lone 0 63 - 0 - HB3 GLU 41 - H ARG 123 lone 0 63 - 0 - HG LEU 84 - H LEU 418 lone 0 46 - 1 - HG LEU 84 - H LEU 118 lone 0 46 - 1 - HG2 GLN 91 - H LEU 118 lone 0 39 - 1 - HG2 GLN 91 - H LEU 418 lone 0 39 - 1 - HB3 ARG 74 - H LEU 418 lone 0 26 - 0 - HB3 ARG 74 - H LEU 118 lone 0 26 - 0 - HB3 GLU 41 - H LEU 418 lone 0 23 - 0 - HB3 GLU 41 - H LEU 118 lone 0 23 - 0 - Peak 1302 from n15no.peaks (0.88, 7.80, 119.44 ppm; 3.65 A): 4 out of 36 assignments used, quality = 0.99: QD1 LEU 122 + H ARG 123 OK 74 99 - 75 - 5.0=39, 4.0/3985=12, 4014/4.6=9, 4013/4.6=8...(23) QD2 LEU 122 + H ARG 123 OK 71 98 - 72 - 5.0=39, 4.0/3985=12, 4012/4.6=8, 3.1/1881=6...(22) QD1 LEU 122 + H ARG 423 OK 65 99 - 66 - 4014/4.6=8, 4.0/3985=7, 3995/4.6=7, 4013/4.6=6...(31) QD2 LEU 122 + H ARG 423 OK 63 98 - 64 - 934/3.6=8, 4.0/3985=7, 4012/4.6=6, 3.1/1884=6...(30) QD1 ILE 100 - H ARG 423 OK 23 100 - 23 - 2729/5.3=5, 3484/3.6=3, 3484/3.0=3, 4039/3.4=2...(6) QD1 ILE 100 - H ARG 123 OK 23 100 - 23 - 2729/5.1=6, 3484/3.6=3, 3484/2.9=3, 4039/3.4=2 QG2 VAL 77 - H ARG 423 OK 17 98 - 17 - 1737=2, 4.0/609=2, 2.1/2774=2, 2.1/2763=2...(6) QG2 VAL 77 - H ARG 123 OK 16 98 - 16 - 1737=2, 2.1/2774=2, 4.0/609=2, 2.1/2763=1...(6) QQG VAL 104 - H ARG 423 OK 12 100 - 12 - 3585/4.6=4 QQG VAL 104 - H ARG 123 OK 11 100 - 11 - 3585/4.5=4 QD1 LEU 122 - H LEU 418 OK 11 44 - 26 - 4006/6.3=5, ~4004=3, 2.1/3989=3, 3.1/1881=3...(9) QD1 LEU 122 - H LEU 118 OK 11 44 - 26 - 4006/6.3=5, ~4004=3, 2.1/3989=3, 3.1/1881=3...(8) QG1 VAL 77 - H ARG 423 poor 10 68 - 14 - 2.1/1737=2, 4.0/609=2, 2.1/2774=2, 2763=1...(6) QD2 LEU 122 - H LEU 418 poor 10 43 - 23 - ~4004=3, 2.1/3989=3, 3.1/1881=3, 3.1/1884=2...(8) QD2 LEU 122 - H LEU 118 poor 10 43 - 22 - ~4004=3, 2.1/3989=3, 3.1/1881=3, 3.1/1884=2...(8) QG1 VAL 77 - H ARG 123 poor 10 68 - 14 - 2.1/1737=2, 2.1/2774=2, 4.0/609=2, 2763=1...(6) QG2 ILE 100 - H ARG 423 poor 8 76 - 11 - 4039/3.4=1, ~3484=1 QG2 ILE 100 - H ARG 123 poor 8 76 - 11 - 4039/3.4=1, ~3484=1 QD2 LEU 86 - H ARG 423 lone 6 95 - 6 - QD2 LEU 86 - H ARG 123 lone 6 95 - 6 - QQG VAL 104 - H LEU 118 lone 4 46 - 8 - 3593/3.9=2 QQG VAL 104 - H LEU 418 lone 4 46 - 8 - 3593/4.0=2 QD1 ILE 100 - H LEU 418 lone 3 46 - 8 - 2730/6.3=4 QD1 ILE 100 - H LEU 118 lone 3 46 - 8 - 2730/6.3=4 ?HB3 LEU 73 - H ARG 423 lone 3 100 - 3 - ?HB3 LEU 73 - H ARG 123 lone 3 100 - 3 - QD2 LEU 86 - H LEU 118 lone 2 40 - 5 - QD2 LEU 86 - H LEU 418 lone 2 40 - 5 - QG2 VAL 77 - H LEU 418 lone 1 43 - 3 - QG2 VAL 77 - H LEU 118 lone 1 43 - 3 - ?HB3 LEU 73 - H LEU 418 lone 1 45 - 2 - QG2 ILE 100 - H LEU 418 lone 1 29 - 4 - QG2 ILE 100 - H LEU 118 lone 1 29 - 4 - ?HB3 LEU 73 - H LEU 118 lone 1 45 - 2 - QG1 VAL 77 - H LEU 418 lone 1 26 - 2 - QG1 VAL 77 - H LEU 118 lone 1 26 - 2 - Peak 1303 from n15no.peaks (2.12, 7.83, 119.62 ppm; 3.41 A): 3 out of 64 assignments used, quality = 0.94: HB2 LEU 118 + H LEU 118 OK 81 100 - 81 - 3.9=66, 4.6/531=9, 3.0/3912=7, 3.1/3916=7...(13) HB2 LEU 118 + H LEU 418 OK 56 100 - 56 - 533/4.0=7, 4.6/531=6, 3.0/3912=6, 531/3.0=6...(22) QB GLU 114 + H LEU 118 OK 33 100 - 33 - 3858=6, 4.0/534=4, 9.0/1304=3, 2.5/3869=3...(11) QB GLU 114 - H LEU 418 OK 30 100 - 30 - 3858=5, 4.0/534=3, 2.5/3869=3, 2.5/3872=3...(11) QB GLU 85 - H LEU 418 OK 11 100 - 11 - 3042=2, 3033/4.7=1, 3033/4.7=1 QB GLU 85 - H LEU 118 OK 10 100 - 10 - 3042=2, 3033/4.8=1, 3033/4.8=1 HB2 PRO 112 - H LEU 418 poor 10 81 - 12 - 3.9/536=2, 2.3/3803=1, 3807=1, 5.2/3822=1 HB2 PRO 112 - H LEU 118 poor 10 81 - 12 - 3.9/536=2, 2.3/3803=1, 5.2/3822=1 HB2 GLU 60 - H LEU 418 lone 9 99 - 9 - 3.0/2243=2, 3.0/2240=1, 2249=1, 1.8/2252=1 HG2 PRO 109 - H LEU 418 lone 8 95 - 9 - 3931/4.7=1, 538/4.0=1 HG2 PRO 109 - H LEU 118 lone 8 95 - 9 - 3931/4.8=1, 538/3.9=1 HB2 GLU 60 - H LEU 118 lone 8 99 - 8 - 3.0/2243=2, 3.0/2240=1, 2249=1, 1.8/2252=1 QB GLN 59 - H LEU 418 lone 7 98 - 7 - 2.5/586=1, 2213/4.6=1 QB GLN 59 - H LEU 118 lone 7 98 - 7 - 2213/4.5=1, 2.5/586=1 HB2 GLU 60 - H ARG 423 poor 6 45 - 14 - 3.0/2243=4, 3.0/2240=3, 1.8/2252=3, 2249=2 HB2 GLU 60 - H ARG 123 poor 6 45 - 14 - 3.0/2243=4, 3.0/2240=3, 1.8/2252=3, 2249=2 QB GLU 67 - H LEU 418 lone 6 100 - 5 - QB GLU 67 - H LEU 118 lone 5 100 - 5 - QG GLU 90 - H LEU 418 lone 3 81 - 4 - 4.3/531=1 QG GLU 90 - H LEU 118 lone 3 81 - 4 - 4.3/531=1 QB GLN 71 - H LEU 418 lone 3 78 - 4 - QB GLN 71 - H LEU 118 lone 3 78 - 3 - QB GLN 105 - H LEU 418 lone 3 73 - 4 - QB GLN 105 - H LEU 118 lone 2 73 - 3 - QB GLN 59 - H ARG 423 lone 2 43 - 5 - 6.7/2243=1, 6.7/2240=1 QB GLN 59 - H ARG 123 lone 2 43 - 5 - 6.7/2243=1 HB3 GLN 64 - H LEU 418 lone 2 78 - 3 - HB3 GLN 64 - H LEU 118 lone 2 78 - 2 - HG3 PRO 40 - H LEU 418 lone 2 99 - 2 - HB2 LEU 118 - H ARG 423 lone 2 46 - 3 - 534/4.9=1 HG3 PRO 40 - H LEU 118 lone 1 99 - 1 - HG3 PRO 97 - H LEU 118 lone 1 85 - 2 - HG3 PRO 97 - H LEU 418 lone 1 85 - 2 - HB2 LEU 118 - H ARG 123 lone 1 46 - 3 - QB GLU 114 - H ARG 423 lone 1 46 - 3 - QB GLU 114 - H ARG 123 lone 1 46 - 3 - HG3 PRO 98 - H LEU 418 lone 1 89 - 1 - QB PRO 75 - H ARG 423 lone 1 21 - 6 - HG3 PRO 98 - H LEU 118 lone 1 89 - 1 - QB PRO 75 - H ARG 123 lone 1 21 - 6 - HB3 GLN 64 - H ARG 423 lone 1 30 - 2 - HB3 GLN 64 - H ARG 123 lone 1 30 - 2 - QB GLU 67 - H ARG 423 lone 1 46 - 1 - QB GLU 67 - H ARG 123 lone 1 46 - 1 - HG2 PRO 109 - H ARG 423 lone 1 40 - 1 - HG2 PRO 109 - H ARG 123 lone 1 40 - 1 - HB2 PRO 112 - H ARG 423 lone 0 32 - 2 - HB2 PRO 112 - H ARG 123 lone 0 32 - 1 - QB PRO 75 - H LEU 418 lone 0 57 - 1 - QB PRO 75 - H LEU 118 lone 0 57 - 1 - QB GLN 105 - H ARG 423 lone 0 28 - 1 - QB GLU 85 - H ARG 123 lone 0 46 - 1 - QB GLU 85 - H ARG 423 lone 0 46 - 1 - QB GLN 105 - H ARG 123 lone 0 28 - 1 - HG3 PRO 98 - H ARG 423 lone 0 36 - 1 - HG3 PRO 98 - H ARG 123 lone 0 36 - 1 - HG3 PRO 97 - H ARG 423 lone 0 34 - 1 - HG3 PRO 97 - H ARG 123 lone 0 34 - 1 - HG3 PRO 40 - H ARG 423 lone 0 44 - 1 - HG3 PRO 40 - H ARG 123 lone 0 44 - 0 - QB GLN 71 - H ARG 423 lone 0 30 - 1 - QB GLN 71 - H ARG 123 lone 0 30 - 1 - QG GLU 90 - H ARG 123 lone 0 32 - 0 - QG GLU 90 - H ARG 423 lone 0 32 - 0 - Peak 1304 from n15no.peaks (1.52, 7.83, 119.62 ppm; 3.17 A): 2 out of 36 assignments used, quality = 0.85: QB ALA 117 + H LEU 118 OK 79 100 - 79 - 3.6=71, 2.9/574=12, 5.9/531=4, 5.6/3921=2...(9) QB ALA 117 + H LEU 418 OK 30 100 - 31 - 1694=8, 2.9/574=6, 523/3.6=3, 1296/4.6=3...(11) QG ARG 108 - H ARG 423 lone 2 42 - 5 - QG ARG 108 - H ARG 123 lone 2 42 - 5 - HB3 ARG 78 - H LEU 418 lone 2 97 - 2 - QG ARG 108 - H LEU 418 lone 2 97 - 2 - QG ARG 108 - H LEU 118 lone 2 97 - 2 - HB3 ARG 78 - H LEU 118 lone 2 97 - 2 - HG3 ARG 70 - H LEU 418 lone 2 97 - 2 - HB3 LEU 68 - H LEU 418 lone 1 100 - 1 - HG3 ARG 70 - H LEU 118 lone 1 97 - 2 - HB3 LEU 68 - H LEU 118 lone 1 100 - 1 - HB3 ARG 78 - H ARG 423 lone 1 42 - 3 - 1.8/2828=2 HB3 ARG 78 - H ARG 123 lone 1 42 - 3 - 1.8/2828=1 HB2 LEU 96 - H LEU 418 lone 1 65 - 2 - HB2 LEU 96 - H LEU 118 lone 1 65 - 2 - QB ALA 117 - H ARG 423 lone 1 46 - 2 - HB3 LYS 80 - H LEU 418 lone 1 85 - 1 - HB3 LYS 80 - H LEU 118 lone 1 85 - 1 - QB ALA 117 - H ARG 123 lone 1 46 - 2 - HB2 ARG 44 - H LEU 418 lone 1 92 - 1 - HB2 ARG 44 - H LEU 118 lone 1 92 - 1 - HG3 ARG 70 - H ARG 423 lone 1 42 - 1 - HG3 ARG 70 - H ARG 123 lone 1 42 - 1 - HB3 LEU 68 - H ARG 423 lone 0 46 - 1 - HB3 LEU 68 - H ARG 123 lone 0 46 - 1 - ?HB3 LEU 73 - H LEU 418 lone 0 60 - 0 - ?HB3 LEU 73 - H LEU 118 lone 0 60 - 0 - HB3 LYS 80 - H ARG 423 lone 0 34 - 0 - HB3 LYS 80 - H ARG 123 lone 0 34 - 0 - HB2 ARG 44 - H ARG 423 lone 0 38 - 0 - HB2 ARG 44 - H ARG 123 lone 0 38 - 0 - HB2 LEU 96 - H ARG 423 lone 0 24 - 0 - HB2 LEU 96 - H ARG 123 lone 0 24 - 0 - ?HB3 LEU 73 - H ARG 423 lone 0 22 - 0 - ?HB3 LEU 73 - H ARG 123 lone 0 22 - 0 - Peak 1305 from n15no.peaks (0.91, 7.83, 119.62 ppm; 3.36 A): 4 out of 40 assignments used, quality = 0.97: QD2 LEU 118 + H LEU 118 OK 69 100 - 69 - 4.8=35, 887/2.9=11, 2.1/3912=8, 2.1/3921=8...(13) QD2 LEU 118 + H LEU 418 OK 63 100 - 63 - 887/3.0=11, 3916=10, 2.1/3912=7, 890/4.0=7...(23) QD1 LEU 118 + H LEU 118 OK 54 81 - 67 - 4.8=35, 2.1/3912=8, 2.1/3916=8, 4.9/531=8...(13) QD1 LEU 118 + H LEU 418 OK 47 81 - 58 - 2.1/3916=7, 2.1/3912=7, 3921=7, 3928/4.0=6...(22) QG1 VAL 88 - H LEU 418 lone 6 100 - 6 - 1297/4.6=1 QG1 VAL 88 - H LEU 118 lone 6 100 - 6 - 1297/4.5=1 HB3 LEU 96 - H LEU 418 lone 6 98 - 6 - 1313/4.6=1 HB3 LEU 96 - H LEU 118 lone 5 98 - 5 - QG2 ILE 100 - H LEU 418 lone 5 97 - 5 - QG2 ILE 100 - H LEU 118 lone 5 97 - 5 - QD2 LEU 86 - H LEU 118 lone 4 81 - 5 - QD2 LEU 86 - H LEU 418 lone 4 81 - 5 - ?HB3 LEU 73 - H LEU 418 lone 4 100 - 4 - ?HB3 LEU 73 - H LEU 118 lone 4 100 - 4 - QG2 ILE 100 - H ARG 423 lone 3 42 - 8 - ~3484=1 QG2 ILE 100 - H ARG 123 lone 3 42 - 8 - ~3484=1 QG1 VAL 77 - H LEU 418 lone 3 99 - 3 - QG1 VAL 77 - H LEU 118 lone 3 99 - 3 - QG1 VAL 77 - H ARG 423 lone 2 44 - 5 - QG1 VAL 77 - H ARG 123 lone 2 44 - 5 - QD1 LEU 93 - H LEU 418 lone 2 73 - 3 - QD1 LEU 93 - H LEU 118 lone 2 73 - 3 - QG2 VAL 77 - H LEU 418 lone 2 71 - 3 - QG2 VAL 77 - H LEU 118 lone 2 71 - 3 - QD2 LEU 118 - H ARG 423 lone 2 46 - 4 - QD2 LEU 118 - H ARG 123 lone 2 46 - 4 - QG2 VAL 77 - H ARG 423 lone 1 27 - 5 - QG2 VAL 77 - H ARG 123 lone 1 27 - 5 - QD2 LEU 86 - H ARG 423 lone 1 32 - 3 - QD2 LEU 86 - H ARG 123 lone 1 32 - 3 - QD1 LEU 118 - H ARG 423 lone 1 32 - 3 - QD1 LEU 118 - H ARG 123 lone 1 32 - 3 - ?HB3 LEU 73 - H ARG 423 lone 1 46 - 1 - ?HB3 LEU 73 - H ARG 123 lone 1 46 - 1 - QG1 VAL 88 - H ARG 423 lone 1 46 - 1 - QG1 VAL 88 - H ARG 123 lone 1 46 - 1 - HB3 LEU 96 - H ARG 423 lone 1 43 - 1 - HB3 LEU 96 - H ARG 123 lone 0 43 - 1 - QD1 LEU 93 - H ARG 423 lone 0 28 - 1 - QD1 LEU 93 - H ARG 123 lone 0 28 - 1 - Peak 1306 from n15no.peaks (3.08, 7.90, 119.43 ppm; 5.45 A): 6 out of 12 assignments used, quality = 0.66: HB2 PHE 92 + H VAL 419 OK 22 81 - 27 - 4.4/582=12, 2.4/627=7, 5.8/627=3, 4.0/420=3...(6) HB2 PHE 92 + H VAL 119 OK 22 81 - 27 - 4.4/582=12, 2.4/627=7, 5.8/627=3, 4.0/420=2...(6) HB3 PHE 92 + H VAL 419 OK 15 57 - 26 - 4.4/582=12, 2.4/627=7, 5.8/627=3, 4.0/420=3 HB3 PHE 92 + H VAL 119 OK 15 57 - 26 - 4.4/582=12, 2.4/627=7, 5.8/627=3, 4.0/420=2 HD2 ARG 78 + H VAL 419 OK 12 87 - 14 - 1.8/1307=7, 3.0/1311=3 HD2 ARG 78 + H VAL 119 OK 11 87 - 13 - 1.8/1307=6, 3.0/1311=3 HD2 ARG 66 - H VAL 419 lone 6 99 - 6 - ~3945=1 HD2 ARG 66 - H VAL 119 lone 6 99 - 6 - ~3945=1 HB2 CYS 49 - H VAL 419 lone 3 100 - 3 - HB2 CYS 49 - H VAL 119 lone 3 100 - 3 - HE2 LYS 80 - H VAL 419 lone 3 100 - 3 - HE2 LYS 80 - H VAL 119 lone 3 100 - 3 - Peak 1307 from n15no.peaks (2.77, 7.90, 119.43 ppm; 4.27 A): 6 out of 8 assignments used, quality = 0.56: HB3 TRP 72 + H VAL 419 OK 15 97 - 15 - 3.8/104=5, 2643/4.6=3, 1316/7.2=2, 3957/4.0=1 HB3 TRP 72 + H VAL 119 OK 14 97 - 14 - 3.8/104=5, 2643/4.6=3, 1316/7.8=1, 3957/4.0=1 QB TYR 52 + H VAL 419 OK 13 97 - 13 - 3957/4.0=3, 2060/1315=2, 2060/3351=2, 804/4.6=2 QB TYR 52 + H VAL 119 OK 13 97 - 13 - 3957/4.0=3, 2060/1315=2, 2060/3351=2, 804/4.6=1 HD3 ARG 78 + H VAL 419 OK 11 100 - 11 - 1.8/1306=2, 3.0/1311=2, 2799/4.2=1 HD3 ARG 78 + H VAL 119 OK 10 100 - 10 - 1.8/1306=2, 3.0/1311=2, 2799/4.6=1 HB2 ASP 37 - H VAL 419 lone 4 85 - 5 - 4.4/584=1 HB2 ASP 37 - H VAL 119 lone 4 85 - 4 - 4.4/584=1 Peak 1308 from n15no.peaks (2.45, 7.90, 119.43 ppm; 4.29 A): 7 out of 14 assignments used, quality = 0.59: HG3 GLN 59 + H VAL 419 OK 13 100 - 13 - 7.2/2171=3, 3.5/627=2, 4.0/584=2, 3934/4.9=1...(6) HG3 GLN 59 + H VAL 119 OK 13 100 - 13 - 7.2/2171=3, 3.5/627=2, 4.0/584=1, 3934/4.9=1...(6) QG GLN 107 + H VAL 419 OK 13 92 - 14 - 3936/4.9=5, 3934/4.9=5, 2.3/627=1 QB GLU 90 + H VAL 419 OK 12 87 - 14 - 3207=3, 2.1/1310=2, 3.3/403=1, 8.2/1306=1...(6) QB GLU 90 + H VAL 119 OK 12 87 - 13 - 3207=2, 2.1/1310=2, 8.2/1306=1, 3.3/403=1...(6) QG GLN 107 + H VAL 119 OK 12 92 - 13 - 3936/4.9=5, 3934/4.9=5, 2.3/627=1 HG3 GLN 71 + H VAL 419 OK 10 100 - 10 - 2617/4.9=3, 2617/4.9=3, 2.5/1310=2, 7.9/1307=1 HG2 GLU 113 - H VAL 419 lone 9 96 - 10 - 3817/4.6=2, 3841/6.1=2, 3838/8.4=1, 3934/4.9=1 HG3 GLN 71 - H VAL 119 lone 9 100 - 10 - 2617/4.9=3, 2617/4.9=3, 2.5/1310=2, 7.9/1307=1 HG2 GLU 113 - H VAL 119 lone 9 96 - 10 - 3817/4.6=2, 3841/5.9=2, 3838/8.9=1, 3934/4.9=1 QG GLN 82 - H VAL 419 lone 4 99 - 4 - 2617/4.9=1, 2617/4.9=1 QG GLN 82 - H VAL 119 lone 4 99 - 4 - 2617/4.9=1, 2617/4.9=1 HG3 GLN 64 - H VAL 419 lone 2 60 - 3 - HG3 GLN 64 - H VAL 119 lone 2 60 - 3 - Peak 1309 from n15no.peaks (2.25, 7.90, 119.43 ppm; 3.19 A): 4 out of 26 assignments used, quality = 0.91: HB VAL 119 + H VAL 119 OK 68 90 - 75 - 4.0=52, 2.1/1312=15, 2.1/3979=11, ~3958=7...(17) HB VAL 119 + H VAL 419 OK 63 90 - 69 - 2.1/1312=15, 3967=14, 3.0/583=10, 2.1/3979=9...(20) HG2 PRO 58 + H VAL 419 OK 12 99 - 12 - 2.3/2171=3, 1755/4.0=2, 606/4.0=1, 544/3.0=1 HG2 PRO 58 + H VAL 119 OK 12 99 - 12 - 2.3/2171=3, 1755/4.0=2, 606/4.0=1, 544/3.0=1 HB2 PRO 38 - H VAL 419 poor 10 95 - 11 - 1518/4.0=3, 1517/4.2=1, 2.9/584=1, 544/3.0=1 HB2 PRO 38 - H VAL 119 lone 9 95 - 10 - 1518/4.0=3, 1517/4.6=1, 2.9/584=1, 544/3.0=1 HB2 LEU 89 - H VAL 419 lone 8 96 - 8 - 2.9/584=1 HB2 LEU 89 - H VAL 119 lone 7 96 - 7 - 2.9/584=1 HG3 GLU 114 - H VAL 119 lone 6 90 - 7 - 8.3/1660=1, 3864/4.6=1 HG3 GLU 67 - H VAL 419 lone 6 100 - 6 - HG3 GLU 114 - H VAL 419 lone 6 90 - 7 - 3864/4.6=1 HG3 GLU 67 - H VAL 119 lone 6 100 - 6 - HG2 PRO 97 - H VAL 419 lone 5 57 - 10 - 6.5/1315=3, 6.5/1314=2 HG2 PRO 97 - H VAL 119 lone 5 57 - 9 - 6.5/1315=3, 6.5/1314=2 HG3 GLU 85 - H VAL 419 lone 5 100 - 5 - HG3 GLU 85 - H VAL 119 lone 4 100 - 4 - QG GLU 54 - H VAL 419 lone 4 97 - 4 - QG GLU 54 - H VAL 119 lone 4 97 - 4 - HG2 PRO 40 - H VAL 419 lone 2 95 - 2 - HG3 GLU 113 - H VAL 419 lone 2 57 - 4 - 1.8/1308=2 HG2 PRO 40 - H VAL 119 lone 2 95 - 2 - HG3 GLU 113 - H VAL 119 lone 2 57 - 3 - 1.8/1308=1 HB2 GLN 64 - H VAL 419 lone 2 60 - 3 - HB2 GLN 64 - H VAL 119 lone 2 60 - 3 - HG3 GLU 76 - H VAL 419 lone 2 57 - 3 - 6.9/2715=1 HG3 GLU 76 - H VAL 119 lone 2 57 - 3 - 6.9/2715=1 Peak 1310 from n15no.peaks (2.15, 7.90, 119.43 ppm; 3.39 A): 2 out of 20 assignments used, quality = 0.67: HB2 LEU 118 + H VAL 119 OK 48 71 - 68 - 4.6=41, 1.8/1311=15, 3.9/531=11, 3.1/1313=5...(12) HB2 LEU 118 + H VAL 419 OK 37 71 - 53 - 1.8/1311=12, 3.9/531=8, 3.0/585=6, 533/4.2=4...(18) QB GLN 71 - H VAL 419 lone 6 100 - 6 - 2.5/1308=2, 6.0/1307=1 QG GLU 90 - H VAL 419 lone 6 99 - 6 - 2.1/1308=2 QB GLN 71 - H VAL 119 lone 6 100 - 6 - 2.5/1308=2, 6.0/1307=1 QG GLU 90 - H VAL 119 lone 5 99 - 5 - 2.1/1308=2 QG GLU 53 - H VAL 419 lone 5 99 - 5 - 6.0/1307=1 QB GLU 85 - H VAL 419 lone 4 76 - 6 - QG GLU 53 - H VAL 119 lone 4 99 - 4 - 6.0/1307=1 QB GLU 85 - H VAL 119 lone 4 76 - 5 - QB GLU 67 - H VAL 419 lone 4 73 - 5 - QB GLU 67 - H VAL 119 lone 3 73 - 5 - HB2 GLU 60 - H VAL 419 lone 3 83 - 3 - HB3 GLN 64 - H VAL 419 lone 3 100 - 3 - HB2 GLU 60 - H VAL 119 lone 3 83 - 3 - HB3 GLN 64 - H VAL 119 lone 2 100 - 2 - HB2 LEU 68 - H VAL 419 lone 2 89 - 2 - HB2 LEU 68 - H VAL 119 lone 2 89 - 2 - HG3 MET 83 - H VAL 419 lone 1 100 - 1 - HG3 MET 83 - H VAL 119 lone 1 100 - 1 - Peak 1311 from n15no.peaks (1.49, 7.90, 119.43 ppm; 3.50 A): 2 out of 12 assignments used, quality = 0.71: HB3 LEU 118 + H VAL 119 OK 51 73 - 70 - 4.6=45, 3.9/531=12, 1.8/1310=12, 3.1/1313=5...(12) HB3 LEU 118 + H VAL 419 OK 41 73 - 57 - 1.8/1310=9, 3.9/531=8, 3.0/585=6, 527/3.6=6...(18) HG3 ARG 78 - H VAL 419 lone 7 97 - 7 - 3.0/1307=3, 3.0/1306=1 HG3 ARG 78 - H VAL 119 lone 6 97 - 6 - 3.0/1307=3, 3.0/1306=1 HB3 LEU 68 - H VAL 419 lone 2 71 - 3 - HB3 LEU 68 - H VAL 119 lone 2 71 - 3 - HB3 LYS 80 - H VAL 419 lone 1 99 - 1 - HB3 LYS 80 - H VAL 119 lone 1 99 - 1 - HB2 ARG 44 - H VAL 119 lone 1 96 - 1 - HB2 ARG 44 - H VAL 419 lone 1 96 - 1 - ?HB3 LEU 73 - H VAL 419 lone 1 64 - 1 - ?HB3 LEU 73 - H VAL 119 lone 1 64 - 1 - Peak 1312 from n15no.peaks (1.09, 7.90, 119.43 ppm; 3.03 A): 2 out of 6 assignments used, quality = 0.90: QG1 VAL 119 + H VAL 119 OK 70 99 - 71 - 4.0=43, 3958/3.0=13, 2.1/3967=11, 2.1/3979=10...(16) QG1 VAL 119 + H VAL 419 OK 66 99 - 67 - 3969=19, 2.1/3967=10, 3958/3.0=10, 2.1/3979=9...(18) QG2 VAL 88 - H VAL 419 lone 5 71 - 7 - QG2 VAL 88 - H VAL 119 lone 4 71 - 6 - ?HB3 LEU 73 - H VAL 419 lone 3 99 - 3 - ?HB3 LEU 73 - H VAL 119 lone 3 99 - 3 - Peak 1313 from n15no.peaks (0.92, 7.90, 119.43 ppm; 3.28 A): 4 out of 16 assignments used, quality = 0.96: QD1 LEU 118 + H VAL 119 OK 60 99 - 61 - 4.9=30, 3.1/1311=10, 3.1/1310=8, 4.8/531=7...(13) QD2 LEU 118 + H VAL 119 OK 60 97 - 62 - 4.9=30, 3.1/1311=10, 887/3.6=8, 3.1/1310=8...(13) QD2 LEU 118 + H VAL 419 OK 51 97 - 52 - 3.1/1311=8, 887/3.6=8, 890/4.2=6, 3.1/1310=6...(18) QD1 LEU 118 + H VAL 419 OK 50 99 - 51 - 3.1/1311=8, 3928/4.2=6, 3.1/1310=6, 886/3.6=6...(18) HB3 LEU 96 - H VAL 419 OK 25 100 - 25 - 3.2/1315=6, 3.2/1314=6, ~3948=3, ~3947=3...(7) HB3 LEU 96 - H VAL 119 OK 24 100 - 24 - 3.2/1315=6, 3.2/1314=6, ~3948=3, ~3947=3...(7) QG2 ILE 100 - H VAL 419 poor 9 71 - 12 - ~2730=4, 1610/4.0=2, 3465/1315=1 QG2 ILE 100 - H VAL 119 poor 8 71 - 12 - ~2730=4, 1610/4.0=2, 3465/1315=1 QG1 VAL 88 - H VAL 419 lone 7 87 - 8 - 2.1/1312=1 QG1 VAL 88 - H VAL 119 lone 6 87 - 7 - 2.1/1312=1 QD1 LEU 93 - H VAL 419 lone 6 97 - 6 - 8.6/582=1 QD1 LEU 93 - H VAL 119 lone 6 97 - 6 - 8.6/582=1 QG1 VAL 77 - H VAL 419 lone 3 78 - 4 - 7.9/2715=1 QG1 VAL 77 - H VAL 119 lone 3 78 - 4 - 7.9/2715=1 ?HB3 LEU 73 - H VAL 419 lone 2 100 - 2 - ?HB3 LEU 73 - H VAL 119 lone 2 100 - 2 - Peak 1314 from n15no.peaks (0.55, 7.90, 119.43 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.87: QD1 LEU 96 + H VAL 419 OK 64 93 - 68 - 2.1/1315=17, 1754/4.0=16, 3319/4.0=14, 3947/3.0=14...(17) QD1 LEU 96 + H VAL 119 OK 63 93 - 68 - 2.1/1315=17, 1754/4.0=16, 3319/4.0=14, 3947/3.0=14...(17) ?HB3 LEU 73 - H VAL 419 poor 9 78 - 12 - 1754/4.0=2, 3951/4.0=2, 3947/3.0=2, 1742/1315=1 ?HB3 LEU 73 - H VAL 119 poor 9 78 - 12 - 1754/4.0=2, 3951/4.0=2, 3947/3.0=2, 1742/1315=1 Peak 1315 from n15no.peaks (-0.08, 7.90, 119.43 ppm; 5.05 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + H VAL 419 OK 77 99 - 78 - 3949/4.0=20, 1753/4.0=19, 2.1/1314=18, 3351=16...(19) QD2 LEU 96 + H VAL 119 OK 77 99 - 78 - 3949/4.0=20, 1753/4.0=19, 2.1/1314=18, 3351=16...(19) Peak 1316 from n15no.peaks (2.76, 7.97, 105.36 ppm; 3.61 A): 0 out of 10 assignments used, low quality = 0.00: HB3 TRP 72 - H GLY 421 lone 8 100 - 8 - 2643/4.6=2, 4.2/136=2 HB3 TRP 72 - H GLY 121 lone 7 100 - 7 - 2643/4.7=2, 4.2/136=1 QB PRO 40 - H GLY 421 lone 6 73 - 8 - 2.2/1317=1, 2.9/1558=1, 2.2/1562=1, 1568=1 QB PRO 40 - H GLY 121 lone 5 73 - 7 - 2.2/1317=1, 2.9/1558=1, 2.2/1562=1, 1568=1 HD3 ARG 78 - H GLY 421 lone 3 96 - 3 - HD3 ARG 78 - H GLY 121 lone 3 96 - 3 - QB TYR 52 - H GLY 421 lone 2 73 - 3 - QB TYR 52 - H GLY 121 lone 2 73 - 3 - HA ARG 44 - H GLY 421 lone 1 65 - 2 - HA ARG 44 - H GLY 121 lone 1 65 - 2 - Peak 1317 from n15no.peaks (2.27, 7.97, 105.36 ppm; 4.45 A): 3 out of 24 assignments used, quality = 0.90: HB VAL 119 + H GLY 421 OK 68 100 - 68 - 3.0/621=15, 4.5/596=12, 2.1/1321=12, 3968/4.6=10...(21) HB VAL 119 + H GLY 121 OK 62 100 - 62 - 8.0=17, 3.0/621=15, 4.5/596=12, 2.1/1321=12...(17) HG2 PRO 40 + H GLY 421 OK 18 100 - 18 - 2.2/1316=6, 1566=3, 2.3/1558=2, 1.8/1562=2...(6) HG2 PRO 40 - H GLY 121 OK 18 100 - 18 - 2.2/1316=6, 1566=3, 2.3/1558=2, 1.8/1562=2...(6) HB2 PRO 38 - H GLY 421 OK 14 100 - 14 - 1518/7.1=3, 5.2/619=1, 805/4.6=1, 1489/4.6=1 HB2 PRO 38 - H GLY 121 OK 13 100 - 13 - 1518/6.6=3, 805/4.7=1, 5.2/619=1, 1489/4.6=1 HG2 PRO 58 - H GLY 421 OK 10 99 - 11 - 1566=2, 544/6.9=1, 606/7.1=1, 1755/7.1=1 HG3 GLU 67 - H GLY 421 OK 10 93 - 11 - 2452/4.6=2, 1489/4.6=1, 4.0/619=1 HG2 PRO 58 - H GLY 121 lone 10 99 - 10 - 1566=2, 606/6.6=1, 1755/6.6=1, 544/6.9=1 HG3 GLU 67 - H GLY 121 poor 10 93 - 10 - 2452/4.6=2, 4.0/619=1, 1489/4.6=1 HG3 GLU 114 - H GLY 421 lone 8 100 - 8 - HG3 GLU 114 - H GLY 121 lone 7 100 - 7 - HG2 PRO 97 - H GLY 421 lone 7 90 - 8 - 6.5/3356=1 HG2 PRO 97 - H GLY 121 lone 7 90 - 8 - 6.5/3356=1 QG GLU 54 - H GLY 421 lone 6 100 - 6 - 4.3/596=1 HB2 LEU 89 - H GLY 421 lone 6 100 - 6 - QG GLU 54 - H GLY 121 lone 6 100 - 6 - 4.3/596=1 HB2 LEU 89 - H GLY 121 lone 6 100 - 6 - HB2 GLN 64 - H GLY 421 lone 6 92 - 6 - 2330/6.3=1, 4.6/617=1 HB2 GLN 64 - H GLY 121 lone 5 92 - 6 - 2330/6.5=1 HG3 GLU 85 - H GLY 421 lone 3 98 - 3 - HG3 GLU 85 - H GLY 121 lone 3 98 - 3 - HG3 GLU 76 - H GLY 421 lone 3 90 - 3 - HG3 GLU 76 - H GLY 121 lone 2 90 - 3 - Peak 1318 from n15no.peaks (1.93, 7.97, 105.36 ppm; 4.29 A): 4 out of 24 assignments used, quality = 0.96: HG LEU 122 + H GLY 421 OK 59 100 - 59 - 3.0/1319=10, 5.1/592=8, 3988/4.6=8, 4003/2.5=8...(20) HG LEU 122 + H GLY 121 OK 58 100 - 58 - 7.6=18, 3.0/1319=9, 5.1/592=9, 4003/2.5=8...(14) HG LEU 118 + H GLY 421 OK 55 100 - 55 - 3911/4.6=9, 3913=7, 4.3/619=7, 3943/6.9=6...(17) HG LEU 118 + H GLY 121 OK 50 100 - 50 - 3911/4.6=8, 4.3/619=7, 3913=7, 3943/6.9=5...(17) HB3 ARG 103 - H GLY 421 OK 15 87 - 17 - 3.0/619=2, 1.8/3569=2, 3567=2, 4.8/3582=1 HB3 ARG 103 - H GLY 121 OK 14 87 - 16 - 3.0/619=2, 1.8/3569=2, 3567=2, 4.8/3582=1 QB ARG 46 - H GLY 421 OK 11 97 - 11 - 4.0/617=2, 5.9/97=1 QB ARG 46 - H GLY 121 OK 11 97 - 11 - 4.0/617=2, 5.9/97=1 HB3 GLN 101 - H GLY 421 lone 8 90 - 8 - 3.0/3526=1 HB3 GLN 101 - H GLY 121 lone 7 90 - 8 - 3.0/3526=1 HB2 LEU 93 - H GLY 421 lone 6 100 - 6 - 3.1/3293=1 HB2 ARG 74 - H GLY 421 lone 6 95 - 6 - 8.9/1316=1 HB2 LEU 93 - H GLY 121 lone 5 100 - 5 - HB2 ARG 74 - H GLY 121 lone 5 95 - 5 - 8.9/1316=1 HB2 LEU 65 - H GLY 121 lone 5 96 - 5 - HB2 LEU 65 - H GLY 421 lone 5 96 - 5 - HB3 GLU 113 - H GLY 421 lone 4 90 - 4 - HB3 GLU 113 - H GLY 121 lone 3 90 - 4 - HB3 GLU 125 - H GLY 421 lone 3 100 - 3 - HB3 GLU 125 - H GLY 121 lone 3 100 - 3 - HB3 PRO 112 - H GLY 421 lone 3 68 - 4 - HB3 PRO 112 - H GLY 121 lone 3 68 - 4 - HB3 GLU 81 - H GLY 421 lone 1 100 - 1 - HB3 GLU 81 - H GLY 121 lone 1 100 - 1 - Peak 1319 from n15no.peaks (1.86, 7.97, 105.36 ppm; 4.33 A): 4 out of 14 assignments used, quality = 0.84: HB2 LEU 122 + H GLY 421 OK 55 89 - 63 - 4.0/592=12, 1326/4.6=11, 1885=8, 3.0/1318=5...(23) HB2 LEU 122 + H GLY 121 OK 51 89 - 58 - 7.1=23, 4.0/592=12, 4014/7.0=5, 3.0/1318=5...(15) HG LEU 96 + H GLY 421 OK 15 98 - 15 - 2.1/3356=3, 3956/7.1=2, 3952/7.1=2, 3944/6.9=2...(6) HG LEU 96 + H GLY 121 OK 14 98 - 15 - 2.1/3356=3, 3956/6.6=3, 3952/6.6=3, 3944/6.9=2 QB ARG 66 - H GLY 421 lone 9 100 - 9 - 1326/4.6=1 QB ARG 66 - H GLY 121 lone 9 100 - 9 - 1326/4.6=1 HB3 PRO 109 - H GLY 421 lone 4 81 - 5 - HB3 PRO 109 - H GLY 121 lone 4 81 - 5 - QB ALA 61 - H GLY 421 lone 3 63 - 5 - QB ALA 61 - H GLY 121 lone 3 63 - 4 - HG2 GLN 91 - H GLY 121 lone 2 65 - 3 - HG2 GLN 91 - H GLY 421 lone 2 65 - 3 - HB2 LYS 80 - H GLY 421 lone 1 99 - 1 - HB2 LYS 80 - H GLY 121 lone 1 99 - 1 - Peak 1320 from n15no.peaks (1.52, 7.97, 105.36 ppm; 4.75 A): 8 out of 18 assignments used, quality = 0.88: QB ALA 117 + H GLY 421 OK 45 100 - 46 - 4.6/619=8, 1487/4.6=7, 1490/4.6=7, 7.5/621=6...(14) QB ALA 117 + H GLY 121 OK 44 100 - 45 - 4.6/619=8, 1487/4.6=7, 1490/4.6=6, 7.5/621=6...(14) HG3 ARG 70 + H GLY 421 OK 16 97 - 16 - 2603=2, 1.8/2607=2, 3.8/2609=1, 3.0/2597=1...(7) HG3 ARG 70 + H GLY 121 OK 15 97 - 15 - 2603=2, 1.8/2607=2, 3.8/2609=1, 3.0/2597=1 HB3 LEU 68 + H GLY 421 OK 15 100 - 15 - 1490/4.6=3, 1487/4.6=3, 4.3/198=1 HB3 LEU 68 + H GLY 121 OK 14 100 - 14 - 1490/4.6=3, 1487/4.6=3, 4.3/198=1 QG ARG 108 + H GLY 421 OK 11 97 - 12 - 2.5/3656=2, 2.5/3653=1, 3632/2.5=1 QG ARG 108 + H GLY 121 OK 11 97 - 11 - 2.5/3656=2, 2.5/3653=1, 3632/2.5=1 HB2 LEU 96 - H GLY 421 poor 7 65 - 10 - 3.0/1319=3, 3.2/3356=3 HB2 LEU 96 - H GLY 121 poor 7 65 - 10 - 3.0/1319=3, 3.2/3356=3 HB3 ARG 78 - H GLY 421 lone 5 97 - 5 - 3.5/1316=3 HB3 ARG 78 - H GLY 121 lone 5 97 - 5 - 3.5/1316=3 HB2 ARG 44 - H GLY 421 lone 4 92 - 4 - 3.0/1316=1 HB2 ARG 44 - H GLY 121 lone 4 92 - 4 - 3.0/1316=1 HB3 LYS 80 - H GLY 421 lone 1 85 - 2 - HB3 LYS 80 - H GLY 121 lone 1 85 - 2 - ?HB3 LEU 73 - H GLY 421 lone 1 60 - 1 - ?HB3 LEU 73 - H GLY 121 lone 1 60 - 1 - Peak 1321 from n15no.peaks (1.11, 7.97, 105.36 ppm; 5.07 A): 3 out of 6 assignments used, quality = 0.90: QG1 VAL 119 + H GLY 121 OK 68 83 - 83 - 6.6=45, 3.2/621=18, 4.3/596=16, 2.1/1317=9...(21) QG1 VAL 119 + H GLY 421 OK 65 83 - 78 - 3.2/621=19, 4.3/596=16, 3970/4.6=10, 2.1/1317=10...(23) QG2 VAL 88 + H GLY 421 OK 11 100 - 10 - QG2 VAL 88 - H GLY 121 lone 10 100 - 10 - ?HB3 LEU 73 - H GLY 421 lone 5 99 - 5 - ?HB3 LEU 73 - H GLY 121 lone 5 99 - 4 - Peak 1322 from n15no.peaks (0.89, 7.97, 105.36 ppm; 4.18 A): 6 out of 24 assignments used, quality = 0.95: QD1 LEU 122 + H GLY 121 OK 47 78 - 60 - 7.0=21, 4.8/592=9, 3.1/1319=8, 4005/2.5=8...(17) QD1 LEU 122 + H GLY 421 OK 44 78 - 57 - 3.1/1319=9, 4.8/592=9, 3995/4.6=7, 4005/2.5=7...(21) QD2 LEU 122 + H GLY 121 OK 43 76 - 57 - 7.0=21, 4.8/592=9, 3.1/1319=8, ~4005=6...(17) QD2 LEU 122 + H GLY 421 OK 40 76 - 53 - 3.1/1319=9, 4.8/592=9, 2.1/1318=6, 3991/4.6=5...(20) QD2 LEU 118 + H GLY 421 OK 33 73 - 45 - 3.8/619=8, 6.2/621=6, 2.1/1318=6, 2.1/3922=5...(15) QD2 LEU 118 + H GLY 121 OK 31 73 - 42 - 3.8/619=7, 6.2/621=6, 2.1/1318=5, 2.1/3922=5...(13) QQG VAL 104 - H GLY 421 OK 18 85 - 22 - 3585/4.6=4, 3582=2, 2.3/3574=2, 3.6/494=1...(6) QQG VAL 104 - H GLY 121 OK 18 85 - 21 - 3585/4.6=4, 3582=2, 2.3/3574=2, 3.6/494=1...(6) QD1 ILE 100 - H GLY 421 OK 18 97 - 18 - 2730/6.9=5, 2730/621=2, 3484/6.3=2, 3.0/1676=2 QD1 ILE 100 - H GLY 121 OK 15 97 - 15 - 2730/6.9=5, 3484/6.5=2, 3.0/1676=1, 1329/4.6=1 QG2 ILE 100 - H GLY 421 OK 13 98 - 13 - 1676=2, 1675/4.6=1, 1610/7.1=1 QG2 ILE 100 - H GLY 121 OK 12 98 - 12 - 1676=2, 1610/6.6=2, 1675/4.6=1 HB3 LEU 96 - H GLY 421 lone 6 60 - 9 - 3.0/1319=3, 3.2/3356=2, 1.8/1320=1 QG1 VAL 88 - H GLY 421 lone 5 90 - 6 - 2.1/1321=2 HB3 LEU 96 - H GLY 121 lone 5 60 - 9 - 3.0/1319=2, 3.2/3356=2 QG1 VAL 88 - H GLY 121 lone 5 90 - 5 - 2.1/1321=2 QG2 VAL 77 - H GLY 421 lone 5 100 - 5 - QG2 VAL 77 - H GLY 121 lone 4 100 - 4 - QD2 LEU 86 - H GLY 421 lone 4 100 - 4 - QG1 VAL 77 - H GLY 421 lone 4 96 - 4 - QD2 LEU 86 - H GLY 121 lone 3 100 - 3 - QG1 VAL 77 - H GLY 121 lone 3 96 - 3 - ?HB3 LEU 73 - H GLY 421 lone 3 100 - 2 - ?HB3 LEU 73 - H GLY 121 lone 2 100 - 2 - Peak 1323 from n15no.peaks (2.73, 7.64, 120.60 ppm; 4.85 A): 4 out of 10 assignments used, quality = 0.91: HB3 ASP 120 + H LEU 122 OK 62 95 - 66 - 7.7=25, 3.0/614=17, 4.1/594=13, 4.6/592=12...(11) HB3 ASP 120 + H LEU 422 OK 62 95 - 66 - 3.0/614=16, 4.1/594=12, 4.6/592=12, 6.0/616=11...(15) HG2 GLN 64 + H LEU 422 OK 21 99 - 21 - 1.8/3628=4, 2329/2.9=3, 2337=3, ~2349=3...(7) HG2 GLN 64 + H LEU 122 OK 20 99 - 20 - 1.8/3628=4, 2329/3.0=3, 2337=3, ~2349=3...(7) QB PRO 40 - H LEU 422 lone 4 100 - 4 - 1316/4.6=2 HA ARG 44 - H LEU 422 lone 4 100 - 4 - 1846=1 HA ARG 44 - H LEU 122 lone 4 100 - 4 - 1846=1 QB PRO 40 - H LEU 122 lone 4 100 - 4 - 1316/4.6=2 HG2 GLN 71 - H LEU 422 lone 3 68 - 4 - HG2 GLN 71 - H LEU 122 lone 3 68 - 4 - Peak 1324 from n15no.peaks (1.93, 7.64, 120.60 ppm; 2.88 A): 4 out of 24 assignments used, quality = 0.89: HG LEU 122 + H LEU 422 OK 59 99 - 60 - 2.1/3995=9, 3.0/1326=8, 3988=7, 3.0/1327=7...(27) HG LEU 122 + H LEU 122 OK 57 99 - 58 - 5.1=18, 3.0/1326=9, 2.1/3995=9, 3.0/1327=8...(15) HG LEU 118 + H LEU 422 OK 21 99 - 22 - 3911=7, 3910/2.9=3, 7.0/616=2, 3913/4.6=1...(7) HG LEU 118 + H LEU 122 OK 20 99 - 21 - 3911=6, 3910/3.0=3, 7.0/616=2, 3913/4.6=1...(7) HB3 ARG 103 - H LEU 422 lone 7 97 - 7 - 4.8/3585=2 HB3 ARG 103 - H LEU 122 lone 7 97 - 7 - 4.8/3585=2 HB2 ARG 74 - H LEU 422 lone 4 99 - 4 - HB2 ARG 74 - H LEU 122 lone 4 99 - 4 - QB ARG 46 - H LEU 422 lone 4 100 - 4 - QB ARG 46 - H LEU 122 lone 4 100 - 4 - HB3 GLU 125 - H LEU 122 lone 3 99 - 4 - HB3 GLU 125 - H LEU 422 lone 3 99 - 3 - HB3 GLN 101 - H LEU 422 lone 3 76 - 4 - HB3 GLN 101 - H LEU 122 lone 3 76 - 4 - HB2 LEU 93 - H LEU 422 lone 2 100 - 2 - HB2 LEU 93 - H LEU 122 lone 2 100 - 2 - HB2 LEU 65 - H LEU 422 lone 2 85 - 2 - HB2 LEU 65 - H LEU 122 lone 2 85 - 2 - HB3 GLU 113 - H LEU 422 lone 2 98 - 2 - HB3 GLU 113 - H LEU 122 lone 2 98 - 2 - HB3 PRO 112 - H LEU 422 lone 2 85 - 2 - HB3 PRO 112 - H LEU 122 lone 1 85 - 2 - HB3 GLU 81 - H LEU 422 lone 1 96 - 1 - HB3 GLU 81 - H LEU 122 lone 1 96 - 1 - Peak 1326 from n15no.peaks (1.86, 7.64, 120.60 ppm; 2.90 A): 2 out of 14 assignments used, quality = 0.81: HB2 LEU 122 + H LEU 122 OK 58 89 - 66 - 4.0=37, 1.8/1327=11, 3.1/3995=7, 3.0/1324=6...(18) HB2 LEU 122 + H LEU 422 OK 55 89 - 62 - 1.8/1327=10, 3986=8, 3.1/3995=7, 3.0/1324=6...(27) HG LEU 96 - H LEU 122 lone 6 98 - 6 - QB ARG 66 - H LEU 122 lone 6 100 - 6 - QB ARG 66 - H LEU 422 lone 6 100 - 6 - HG LEU 96 - H LEU 422 lone 6 98 - 6 - QB ALA 61 - H LEU 422 lone 3 63 - 5 - QB ALA 61 - H LEU 122 lone 3 63 - 5 - HG2 GLN 91 - H LEU 122 lone 1 65 - 1 - HG2 GLN 91 - H LEU 422 lone 1 65 - 1 - HB3 PRO 109 - H LEU 422 lone 1 81 - 1 - HB3 PRO 109 - H LEU 122 lone 1 81 - 1 - HB2 LYS 80 - H LEU 422 lone 0 99 - 0 - HB2 LYS 80 - H LEU 122 lone 0 99 - 0 - Peak 1327 from n15no.peaks (1.58, 7.64, 120.60 ppm; 3.20 A): 4 out of 12 assignments used, quality = 0.94: HB3 LEU 122 + H LEU 122 OK 76 98 - 77 - 4.0=50, 1.8/1326=15, 3.1/3995=8, 3.0/1324=7...(21) HB3 LEU 122 + H LEU 422 OK 69 98 - 71 - 1.8/1326=15, 3.1/3995=8, 4001/2.9=8, 3.0/1324=8...(29) HG12 ILE 100 + H LEU 422 OK 14 100 - 14 - 2.1/1329=2, 4001/2.9=2, ~3484=1, 3998/4.0=1 HG12 ILE 100 + H LEU 122 OK 14 100 - 14 - 2.1/1329=2, 4001/3.0=2, ~3484=1, 3998/4.0=1 QG ARG 66 - H LEU 122 lone 7 95 - 7 - 2.1/1326=1 QG ARG 66 - H LEU 422 lone 7 95 - 7 - 2.1/1326=1 QG ARG 74 - H LEU 422 lone 5 99 - 5 - QG ARG 74 - H LEU 122 lone 5 99 - 5 - QB ALA 63 - H LEU 422 lone 2 60 - 3 - QB ALA 63 - H LEU 122 lone 2 60 - 3 - ?HB3 LEU 73 - H LEU 122 lone 0 51 - 0 - ?HB3 LEU 73 - H LEU 422 lone 0 51 - 0 - Peak 1328 from n15no.peaks (1.09, 7.64, 120.60 ppm; 4.72 A): 2 out of 6 assignments used, quality = 0.91: QG1 VAL 119 + H LEU 122 OK 70 100 - 70 - 3.2/616=19, 8.8=15, 4.3/594=11, 2.1/3978=11...(19) QG1 VAL 119 + H LEU 422 OK 69 100 - 69 - 3.2/616=20, 4.3/594=11, 2.1/3978=11, 5.8/614=9...(20) QG2 VAL 88 - H LEU 422 lone 4 87 - 5 - QG2 VAL 88 - H LEU 122 lone 4 87 - 4 - ?HB3 LEU 73 - H LEU 422 lone 3 99 - 3 - ?HB3 LEU 73 - H LEU 122 lone 3 99 - 3 - Peak 1329 from n15no.peaks (0.88, 7.64, 120.60 ppm; 3.10 A): 4 out of 18 assignments used, quality = 0.99: QD1 LEU 122 + H LEU 422 OK 70 99 - 71 - 3995=14, 2.1/1324=9, 3.1/1326=9, 3.1/1327=8...(30) QD1 LEU 122 + H LEU 122 OK 68 99 - 69 - 4.8=27, 3.1/1326=10, 2.1/1324=9, 3.1/1327=8...(21) QD2 LEU 122 + H LEU 122 OK 68 98 - 69 - 4.8=27, 2.1/3995=10, 3.1/1326=10, 2.1/1324=9...(18) QD2 LEU 122 + H LEU 422 OK 67 98 - 69 - 2.1/3995=10, 2.1/1324=9, 3.1/1326=9, 3991=8...(27) QD1 ILE 100 - H LEU 422 OK 17 100 - 18 - 3484/2.9=2, 2.1/1327=2, 2730/616=2, 2722/4.0=1 QD1 ILE 100 - H LEU 122 OK 17 100 - 17 - 3484/3.0=2, 2.1/1327=2, 2730/616=1, 2722/4.0=1 QQG VAL 104 - H LEU 422 OK 10 100 - 10 - 3585=3, 2.9/592=1 QQG VAL 104 - H LEU 122 OK 10 100 - 10 - 3585=3, 2.9/592=1 QG2 ILE 100 - H LEU 122 lone 7 76 - 9 - 3.2/1327=2 QG2 ILE 100 - H LEU 422 lone 7 76 - 9 - 3.2/1327=2, ~3484=1 QG2 VAL 77 - H LEU 122 lone 3 98 - 3 - QG2 VAL 77 - H LEU 422 lone 3 98 - 3 - QD2 LEU 86 - H LEU 422 lone 2 95 - 2 - QD2 LEU 86 - H LEU 122 lone 2 95 - 2 - ?HB3 LEU 73 - H LEU 422 lone 2 100 - 2 - ?HB3 LEU 73 - H LEU 122 lone 2 100 - 2 - QG1 VAL 77 - H LEU 422 lone 1 68 - 2 - QG1 VAL 77 - H LEU 122 lone 1 68 - 2 - Peak 1330 from n15no.peaks (4.75, 8.00, 120.99 ppm; 3.89 A): 0 out of 4 assignments used, low quality = 0.22: HA PRO 97 - H ARG 424 OK 12 87 - 14 - 1331/4.6=9, 1331/590=2 HA PRO 97 - H ARG 124 OK 11 87 - 13 - 1331/4.6=9, 1331/589=2 HA HIS 51 - H ARG 124 lone 2 76 - 2 - 1331/4.6=1 HA HIS 51 - H ARG 424 lone 2 76 - 2 - 1331/4.6=1 Peak 1331 from n15no.peaks (4.74, 8.25, 123.25 ppm; 3.44 A): 0 out of 4 assignments used, low quality = 0.23: HA PRO 97 - H GLU 425 OK 12 71 - 18 - 1330/4.6=7, 2.3/3417=5, 3.6/606=1, 1330/590=1 HA PRO 97 - H GLU 125 OK 12 71 - 17 - 1330/4.6=6, 2.3/3417=5, 1330/590=1, 3.6/606=1 HA HIS 51 - H GLU 125 lone 2 90 - 2 - 1330/4.6=1 HA HIS 51 - H GLU 425 lone 2 90 - 2 - Peak 1332 from n15no.peaks (2.32, 8.25, 123.25 ppm; 4.20 A): 3 out of 14 assignments used, quality = 0.98: QG GLU 125 + H GLU 125 OK 89 96 - 93 - 4.4=89, 2.5/1334=16, 6.4/605=9, 7.1/590=6...(8) QG GLU 125 + H GLU 425 OK 57 96 - 60 - 2.5/4071=11, 2.5/4072=10, 1462/3.0=10, 3.4/604=8...(18) HB2 PRO 126 + H GLU 125 OK 54 100 - 54 - 7.1=20, ~4082=10, ~4083=8, 3.0/606=7...(10) HB2 PRO 126 - H GLU 425 OK 41 100 - 42 - ~4082=4, 3.0/606=4, 1451/3.0=4, 6.0/604=4...(17) QG GLU 99 - H GLU 425 lone 7 78 - 9 - 7.5/3417=3, 8.3/1331=3 QG GLU 99 - H GLU 125 lone 6 78 - 8 - 7.5/3417=3, 8.3/1331=3 HB VAL 88 - H GLU 425 lone 6 99 - 6 - 580/5.6=1 HB VAL 88 - H GLU 125 lone 6 99 - 6 - HB2 LEU 87 - H GLU 425 lone 3 97 - 4 - HB2 LEU 87 - H GLU 125 lone 3 97 - 3 - HG2 GLU 41 - H GLU 425 lone 3 100 - 3 - HG2 GLU 41 - H GLU 125 lone 3 100 - 3 - QB GLN 107 - H GLU 425 lone 3 89 - 3 - QB GLN 107 - H GLU 125 lone 3 89 - 3 - Peak 1333 from n15no.peaks (2.06, 8.25, 123.25 ppm; 3.96 A): 3 out of 24 assignments used, quality = 1.00: HB2 GLU 125 + H GLU 125 OK 100 100 - 100 - 3.8=100 HB2 GLU 125 + H GLU 425 OK 59 100 - 60 - 4072=11, 1.8/4071=11, 1457/3.0=9, 3.0/604=8...(18) QG PRO 126 + H GLU 125 OK 59 100 - 59 - 6.2=27, ~4082=12, ~4083=9, 2.2/606=7...(11) QG PRO 126 - H GLU 425 OK 41 100 - 42 - ~4082=5, 2.2/1332=5, 5.2/604=5, 6.0/4071=4...(17) HB3 PRO 97 - H GLU 425 OK 17 60 - 28 - 2.3/1331=18, 1.8/3417=8, 3.0/606=2 HB3 PRO 58 - H GLU 425 OK 17 97 - 17 - 2.3/604=3, 123/3.0=3, ~119=2, 3.0/606=2...(8) HB3 PRO 97 - H GLU 125 OK 16 60 - 27 - 2.3/1331=17, 1.8/3417=8, 3.0/606=2 HB3 PRO 58 - H GLU 125 OK 16 97 - 16 - 2.3/604=3, 123/3.0=3, ~119=2, 3.0/606=2...(8) HB2 GLN 101 - H GLU 425 lone 9 99 - 9 - 4072=2, 1457/3.0=1, 1.8/4071=1 HB2 GLN 101 - H GLU 125 lone 9 99 - 9 - 4072=2, 1457/3.0=1, 1.8/4071=1 QB GLU 99 - H GLU 425 lone 8 87 - 9 - 6.7/3417=3, 7.5/1331=3 QB GLU 99 - H GLU 125 lone 8 87 - 9 - 6.7/3417=3, 7.5/1331=3 HG3 GLN 101 - H GLU 425 lone 8 97 - 8 - 2.9/4072=1, 2.9/4071=1 HG3 GLN 101 - H GLU 125 lone 7 97 - 8 - 2.9/4072=1, 2.9/4071=1 QB PRO 75 - H GLU 425 lone 4 71 - 6 - 2696/4.0=1, 247/3.6=1, 2.2/605=1 QB PRO 75 - H GLU 125 lone 4 71 - 5 - 247/3.6=1, 2696/4.4=1, 2.2/605=1 HB2 GLU 41 - H GLU 425 lone 3 96 - 4 - HB2 GLU 41 - H GLU 125 lone 3 96 - 3 - HB3 PRO 38 - H GLU 425 lone 1 90 - 1 - HB3 PRO 38 - H GLU 125 lone 1 90 - 1 - QG PRO 38 - H GLU 425 lone 1 87 - 1 - QG PRO 38 - H GLU 125 lone 1 87 - 1 - HG LEU 68 - H GLU 425 lone 0 73 - 1 - HG LEU 68 - H GLU 125 lone 0 73 - 1 - Peak 1334 from n15no.peaks (1.93, 8.25, 123.25 ppm; 3.39 A): 3 out of 24 assignments used, quality = 0.88: HB3 GLU 125 + H GLU 125 OK 74 99 - 75 - 3.8=69, 2.5/1332=7, 5.8/605=6, 4.8/606=3...(8) HB3 GLU 125 + H GLU 425 OK 46 99 - 47 - 4071=8, 1.8/4072=7, 4066/3.0=7, 3.0/604=6...(16) HG LEU 122 + H GLU 125 OK 10 99 - 11 - 9.0/605=4, 1337/4.6=2 HG LEU 122 - H GLU 425 lone 8 99 - 8 - 1337/4.6=2, 9.0/605=2, 8.3/590=1 HB3 GLU 81 - H GLU 425 lone 6 96 - 6 - 3.0/2918=1, 4.6/338=1, 4.0/336=1 HB3 GLU 81 - H GLU 125 lone 6 96 - 6 - 3.0/2918=1, 4.6/338=1, 4.0/336=1 HB2 ARG 74 - H GLU 425 lone 5 99 - 5 - 1337/4.6=1 HB3 GLN 101 - H GLU 425 lone 5 76 - 6 - 1452/3.0=1 HB3 GLN 101 - H GLU 125 lone 5 76 - 6 - 1452/3.0=1 HB2 ARG 74 - H GLU 125 lone 4 99 - 4 - 1337/4.6=1 QB ARG 46 - H GLU 425 lone 2 100 - 2 - ~1459=1 QB ARG 46 - H GLU 125 lone 2 100 - 2 - ~1459=1 HG LEU 118 - H GLU 425 lone 2 99 - 2 - HG LEU 118 - H GLU 125 lone 2 99 - 2 - HB3 ARG 103 - H GLU 425 lone 2 97 - 2 - HB3 PRO 112 - H GLU 425 lone 2 85 - 2 - HB3 ARG 103 - H GLU 125 lone 2 97 - 2 - HB3 PRO 112 - H GLU 125 lone 2 85 - 2 - HB3 GLU 113 - H GLU 425 lone 2 98 - 2 - HB3 GLU 113 - H GLU 125 lone 1 98 - 1 - HB2 LEU 93 - H GLU 425 lone 1 100 - 1 - HB2 LEU 93 - H GLU 125 lone 1 100 - 1 - HB2 LEU 65 - H GLU 425 lone 0 85 - 1 - HB2 LEU 65 - H GLU 125 lone 0 85 - 1 - Peak 1335 from n15no.peaks (1.68, 8.25, 123.25 ppm; 4.56 A): 2 out of 14 assignments used, quality = 1.00: QG ARG 124 + H GLU 125 OK 100 100 - 100 - 4.5=100 QG ARG 124 + H GLU 425 OK 65 100 - 65 - 1244/3.6=14, 4055/4.0=14, 3.4/605=13, 4054/4.0=10...(14) HB3 MET 83 - H GLU 425 OK 30 89 - 33 - 2986=6, 1.8/2988=5, 3.0/2981=4, 3.0/2984=4...(10) HB3 MET 83 - H GLU 125 OK 29 89 - 32 - 2986=5, 1.8/2988=4, 3.0/2981=4, 3.0/2984=4...(9) HB2 ARG 78 - H GLU 425 poor 10 78 - 12 - 4.0/589=3, 573/3.6=2, 3.0/604=1, 4.6/320=1 HB2 ARG 78 - H GLU 125 poor 9 78 - 11 - 4.0/589=2, 573/3.6=1, 3.0/604=1, 2828/7.5=1 HB3 LEU 87 - H GLU 425 lone 4 98 - 4 - HB3 LEU 87 - H GLU 125 lone 4 98 - 4 - HB3 ARG 108 - H GLU 125 lone 3 60 - 6 - ~1459=3, 3.9/589=1 HB3 ARG 108 - H GLU 425 lone 3 60 - 6 - ~1459=3, 3.9/589=1 QB GLN 91 - H GLU 425 lone 2 100 - 2 - QB GLN 91 - H GLU 125 lone 2 100 - 2 - ?HB3 LEU 73 - H GLU 425 lone 0 37 - 1 - ?HB3 LEU 73 - H GLU 125 lone 0 37 - 1 - Peak 1336 from n15no.peaks (1.82, 8.25, 123.25 ppm; 4.19 A): 6 out of 24 assignments used, quality = 0.93: HB3 ARG 124 + H GLU 125 OK 65 71 - 92 - 4.4=85, 3.0/605=25, 4.0/590=13, 4052/5.7=6...(7) HG2 ARG 123 + H GLU 125 OK 39 100 - 39 - 8.6=12, 5.2/590=10, 6.9/605=7, 4035/3.0=3...(9) HB3 ARG 124 + H GLU 425 OK 36 71 - 51 - 3.0/605=12, 4.0/590=9, 1242/3.6=8, 2.5/1335=7...(12) HG2 ARG 123 + H GLU 425 OK 29 100 - 29 - 5.2/590=7, 6.9/605=3, 4035/3.0=3, ~4027=2...(13) HG LEU 84 + H GLU 425 OK 13 100 - 13 - 2.5/3014=3, 5.3/353=2, 5.2/356=2, 7.4/2986=1 HG LEU 84 + H GLU 125 OK 13 100 - 12 - 2.5/3014=3, 5.3/353=2, 5.2/356=2, 7.4/2986=1 HB ILE 100 - H GLU 425 poor 10 98 - 10 - 3458/3417=1 HB ILE 100 - H GLU 125 lone 9 98 - 9 - 3458/3417=1 HB2 LEU 122 - H GLU 125 poor 9 73 - 12 - 7.6/590=5, 1884/7.5=2, 3.0/1334=2, 566/6.9=1 HB2 LEU 122 - H GLU 425 lone 7 73 - 10 - 7.6/590=3, 3.0/1334=2, 1884/7.9=2, 566/6.9=1 HB3 ARG 74 - H GLU 425 lone 6 68 - 9 - 1.8/1334=1, 1238/3.6=1, 1338/4.6=1 HB3 ARG 74 - H GLU 125 lone 5 68 - 8 - 1.8/1334=1, 1238/3.6=1, 1338/4.6=1 HG LEU 86 - H GLU 425 lone 4 87 - 4 - HG3 PRO 112 - H GLU 425 lone 3 100 - 3 - HG LEU 86 - H GLU 125 lone 3 87 - 4 - HG LEU 87 - H GLU 425 lone 3 92 - 4 - HG3 PRO 112 - H GLU 125 lone 3 100 - 3 - HG LEU 87 - H GLU 125 lone 3 92 - 3 - HB3 GLU 41 - H GLU 425 lone 3 63 - 4 - HG2 ARG 103 - H GLU 425 lone 3 98 - 3 - HG2 ARG 103 - H GLU 125 lone 3 98 - 3 - HB3 GLU 41 - H GLU 125 lone 3 63 - 4 - HG2 GLN 91 - H GLU 425 lone 2 93 - 2 - HG2 GLN 91 - H GLU 125 lone 2 93 - 2 - Peak 1337 from n15no.peaks (1.93, 8.00, 120.99 ppm; 3.78 A): 6 out of 24 assignments used, quality = 0.83: HG LEU 122 + H ARG 124 OK 32 99 - 33 - 8.3=9, 5.5/591=6, 2.1/3079=6, 897/3.6=4...(9) HG LEU 122 + H ARG 424 OK 30 99 - 30 - 2.1/3079=5, 5.5/591=5, 897/3.6=3, 3989/4.7=3...(13) HB3 GLU 125 + H ARG 124 OK 29 99 - 29 - 7.5=13, 3.8/590=11, 7.0/1339=3, 6.8/1338=2...(6) HB3 GLU 125 + H ARG 424 OK 27 99 - 28 - 3.8/590=8, 4071/4.6=6, 5.8/4056=4, 4066/6.4=3...(8) HB2 ARG 74 + H ARG 424 OK 16 99 - 16 - 1.8/1338=2, 4.5/2707=2, 4.5/2703=1, 3.2/2669=1 HB2 ARG 74 + H ARG 124 OK 16 99 - 16 - 1.8/1338=2, 4.5/2707=2, 4.5/2703=1, 3.2/2669=1 HG LEU 118 - H ARG 424 lone 9 99 - 9 - 3911/7.8=2, 3910/7.0=2, 3910/3.6=2 HG LEU 118 - H ARG 124 lone 9 99 - 9 - 3910/6.6=2, 3911/7.9=2, 3910/3.6=2 HB3 ARG 103 - H ARG 424 lone 5 97 - 5 - HB3 ARG 103 - H ARG 124 lone 5 97 - 5 - HB3 GLN 101 - H ARG 424 lone 3 76 - 4 - HB3 GLN 101 - H ARG 124 lone 3 76 - 4 - QB ARG 46 - H ARG 124 lone 2 100 - 2 - QB ARG 46 - H ARG 424 lone 2 100 - 2 - HB3 PRO 112 - H ARG 424 lone 2 85 - 2 - HB3 PRO 112 - H ARG 124 lone 2 85 - 2 - HB3 GLU 113 - H ARG 424 lone 2 98 - 2 - HB3 GLU 113 - H ARG 124 lone 2 98 - 2 - HB3 GLU 81 - H ARG 424 lone 2 96 - 2 - HB3 GLU 81 - H ARG 124 lone 2 96 - 2 - HB2 LEU 93 - H ARG 124 lone 1 100 - 1 - HB2 LEU 93 - H ARG 424 lone 1 100 - 1 - HB2 LEU 65 - H ARG 124 lone 1 85 - 1 - HB2 LEU 65 - H ARG 424 lone 1 85 - 1 - Peak 1338 from n15no.peaks (1.81, 8.00, 120.99 ppm; 3.55 A): 3 out of 26 assignments used, quality = 0.95: HB3 ARG 124 + H ARG 124 OK 78 96 - 81 - 4.0=69, 2.5/1339=11, 4.4/590=8, ~573=6...(10) HB3 ARG 124 + H ARG 424 OK 60 96 - 63 - 1242/3.0=10, 2.5/1339=9, 1.8/4057=8, 4059=8...(18) HG2 ARG 123 + H ARG 124 OK 46 97 - 48 - 5.2=31, 4.9/591=7, 3.9/608=7, 7.4/1339=2...(6) HG2 ARG 123 - H ARG 424 OK 32 97 - 33 - 4.9/591=5, 1231/3.6=5, 3.9/4047=4, 4044/4.7=4...(14) HB3 ARG 74 - H ARG 424 OK 15 95 - 16 - 1.8/1337=3, 1238/3.0=1, 4.5/2707=1, 4.5/2703=1 HB3 ARG 74 - H ARG 124 OK 14 95 - 15 - 1.8/1337=3, 1238/2.9=1, 4.5/2707=1, 4.5/2703=1 HB ILE 100 - H ARG 424 lone 8 100 - 8 - 3.2/1340=1 HB ILE 100 - H ARG 124 lone 7 100 - 7 - 3.2/1340=1 HG LEU 87 - H ARG 424 lone 4 100 - 4 - HG LEU 87 - H ARG 124 lone 4 100 - 4 - HG LEU 86 - H ARG 424 lone 4 100 - 4 - HG LEU 86 - H ARG 124 lone 4 100 - 4 - HG2 ARG 103 - H ARG 424 lone 4 78 - 5 - HG2 ARG 103 - H ARG 124 lone 4 78 - 5 - HG LEU 84 - H ARG 424 lone 3 99 - 3 - HG LEU 84 - H ARG 124 lone 3 99 - 3 - HG3 PRO 112 - H ARG 424 lone 3 97 - 3 - HG3 PRO 112 - H ARG 124 lone 2 97 - 2 - HB3 GLU 41 - H ARG 424 lone 1 92 - 1 - HB3 GLU 41 - H ARG 124 lone 1 92 - 1 - HG2 GLN 91 - H ARG 424 lone 1 65 - 1 - HG2 GLN 91 - H ARG 124 lone 1 65 - 1 - QB ARG 48 - H ARG 424 lone 0 63 - 1 - QB ARG 48 - H ARG 124 lone 0 63 - 1 - HB3 GLU 53 - H ARG 424 lone 0 83 - 0 - HB3 GLU 53 - H ARG 124 lone 0 83 - 0 - Peak 1339 from n15no.peaks (1.70, 8.00, 120.99 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.85: QG ARG 124 + H ARG 124 OK 68 81 - 84 - 4.4=72, 573/2.9=13, 4.5/590=10, 2.5/1338=9...(12) QG ARG 124 + H ARG 424 OK 55 81 - 68 - 573/3.0=10, 2.5/4057=9, 2.5/4059=9, 4055/4.0=9...(18) HB2 ARG 78 - H ARG 424 lone 8 100 - 8 - 2828/4.7=3, 573/3.0=1 HB3 ARG 108 - H ARG 124 lone 7 98 - 7 - 3.5/3656=1 HB3 ARG 108 - H ARG 424 lone 7 98 - 7 - 3.5/3656=1 HB2 ARG 78 - H ARG 124 lone 7 100 - 7 - 2828/4.6=2, 573/2.9=1 HB3 LEU 87 - H ARG 424 lone 2 97 - 2 - HB3 LEU 87 - H ARG 124 lone 2 97 - 2 - QB GLN 91 - H ARG 424 lone 1 90 - 1 - QB GLN 91 - H ARG 124 lone 1 90 - 1 - ?HB3 LEU 73 - H ARG 424 lone 0 35 - 0 - ?HB3 LEU 73 - H ARG 124 lone 0 35 - 0 - Peak 1340 from n15no.peaks (0.88, 8.00, 120.99 ppm; 5.10 A): 4 out of 18 assignments used, quality = 0.98: QD1 LEU 122 + H ARG 124 OK 70 99 - 71 - 7.5=32, 5.0/591=14, 2.1/3079=8, 2.1/1337=8...(15) QD2 LEU 122 + H ARG 124 OK 64 98 - 65 - 7.5=32, 5.0/591=14, 2.1/1337=8, 6.2/608=7...(11) QD1 LEU 122 + H ARG 424 OK 58 99 - 59 - 5.0/591=11, 2.1/1337=7, 2.1/3079=7, 933/3.6=6...(19) QD2 LEU 122 + H ARG 424 OK 55 98 - 57 - 5.0/591=11, 2.1/1337=7, 3079=6, 3992/4.7=6...(18) QD1 ILE 100 - H ARG 424 OK 33 100 - 33 - 2729/5.4=11, 3484/3.6=5, 4039/4.0=3, 3484/7.0=3...(8) QD1 ILE 100 - H ARG 124 OK 33 100 - 33 - 2729/5.4=11, 3484/3.6=5, 4039/4.0=3, 3484/6.6=3...(9) QQG VAL 104 - H ARG 424 OK 15 100 - 15 - 3585/7.8=4, 4021/3.6=1 QQG VAL 104 - H ARG 124 OK 15 100 - 15 - 3585/7.9=3, 4021/3.6=1 QG2 VAL 77 - H ARG 424 OK 13 98 - 13 - 1737/4.7=2, 4021/3.6=1, 4039/4.0=1, 6.4/1339=1 QG2 VAL 77 - H ARG 124 OK 13 98 - 13 - 1737/4.6=2, 4021/3.6=1, 4039/4.0=1 QG2 ILE 100 - H ARG 424 OK 10 76 - 14 - 4039/4.0=2, 2.1/1338=1 QG2 ILE 100 - H ARG 124 OK 10 76 - 13 - 4039/4.0=2, 2.1/1338=1 QD2 LEU 86 - H ARG 424 lone 9 95 - 9 - 3079=1 QD2 LEU 86 - H ARG 124 lone 9 95 - 9 - 3079=1 QG1 VAL 77 - H ARG 424 lone 6 68 - 9 - 2763/4.7=1, 6.4/1339=1 QG1 VAL 77 - H ARG 124 lone 6 68 - 9 - 2763/4.6=1 ?HB3 LEU 73 - H ARG 424 lone 4 100 - 4 - ?HB3 LEU 73 - H ARG 124 lone 4 100 - 4 - Peak 1341 from n15no.peaks (-0.65, 7.34, 117.18 ppm; 4.94 A): 2 out of 6 assignments used, quality = 0.94: QD2 LEU 73 + H TRP 372 OK 76 95 - 80 - 106/4.6=15, 227/5.6=12, 4.7/315=11, 211/5.9=10...(24) QD2 LEU 73 + H TRP 72 OK 74 95 - 79 - 7.3=31, 106/4.5=15, 211/6.0=11, 238/6.3=11...(18) QD2 LEU 73 - H ILE 400 OK 21 81 - 26 - ~3462=6, 3.1/234=2, 2.1/283=2, 4.0/1853=2...(10) QD2 LEU 73 - H ILE 100 OK 21 81 - 25 - ~3462=5, 3.1/234=2, 4.0/1853=2, 2.1/283=2...(10) QD2 LEU 73 - H ARG 403 OK 20 87 - 23 - 4.7/315=2, 3.1/234=2, 2.1/283=2, 4.0/1853=2...(11) QD2 LEU 73 - H ARG 103 OK 19 87 - 22 - 4.7/315=2, 3.1/234=2, 2.1/283=2, 4.0/1853=2...(10) Peak 1342 from n15no.peaks (0.81, 7.26, 110.68 ppm; 4.77 A): 2 out of 10 assignments used, quality = 0.59: QD2 LEU 93 + HE21 GLN 405 OK 36 90 - 40 - 1231/1.7=12, 2.1/3297=12, 3269/2.3=6, ~1230=5...(8) QD2 LEU 93 + HE21 GLN 105 OK 36 90 - 40 - 1231/1.7=12, 2.1/3297=12, 3269/2.3=6, ~1230=5...(8) QD1 LEU 89 - HE21 GLN 405 lone 8 100 - 8 - 6.4/518=5, 1231/1.7=1, 6.5/1224=1 QD1 LEU 89 - HE21 GLN 105 lone 8 100 - 8 - 6.4/518=5, 1231/1.7=1, 6.5/1224=1 HG LEU 73 - HE21 GLN 405 lone 5 78 - 6 - 1231/1.7=2 HG LEU 73 - HE21 GLN 105 lone 5 78 - 6 - 1231/1.7=2 QD1 LEU 45 - HE21 GLN 405 lone 4 99 - 4 - QD1 LEU 45 - HE21 GLN 105 lone 3 99 - 3 - ?HB3 LEU 73 - HE21 GLN 405 lone 1 98 - 1 - ?HB3 LEU 73 - HE21 GLN 105 lone 1 98 - 1 - Peak 1343 from n15no.peaks (1.78, 8.43, 123.79 ppm; 4.30 A): 4 out of 56 assignments used, quality = 0.92: HB3 GLU 53 + H GLU 54 OK 62 70 - 89 - 4.7=79, 3.0/721=13, 2.5/2093=9, 2095/4.5=8...(13) HB2 LEU 45 + H ARG 44 OK 50 83 - 60 - 6.7=26, 4.0/124=12, 4.6/127=9, 1583/3.6=5...(15) HB2 LEU 45 + H ARG 344 OK 41 83 - 50 - 4.0/124=10, 4.6/127=8, 1583/3.6=5, 685/4.6=5...(19) HB3 GLU 53 + H GLU 354 OK 32 70 - 46 - 1473/3.6=7, 2076/4.7=6, 2.5/2093=5, 3.0/721=5...(18) HB3 GLU 41 - H ARG 44 OK 20 83 - 25 - 3.0/128=8, 4.6/579=7, 7.9/1655=3, 7.7/121=3...(6) HB3 GLU 41 - H ARG 344 OK 16 83 - 19 - 3.0/128=7, 4.6/579=5, 7.7/121=2, 7.9/1655=2 QB ARG 48 - H ARG 344 OK 11 99 - 12 - ~745=3, 8.4/127=2 QB ARG 48 - H ARG 44 OK 11 99 - 11 - ~745=3, 8.4/127=3 QE MET 83 - H ARG 344 OK 11 100 - 11 - 1635/4.1=3 QE MET 83 - H ARG 44 OK 11 100 - 11 - 1635/4.0=2 HB2 LEU 62 - H ARG 344 OK 10 76 - 14 - 685/4.6=2, 3.8/122=2, 3.1/708=2, ~1151=1 HB2 LEU 62 - H ARG 44 OK 10 76 - 13 - 685/4.6=2, 3.8/122=2, 3.1/708=2, ~1151=1 HB2 LEU 86 - H ARG 44 lone 10 97 - 10 - 3.2/647=2, ~1842=1 HB2 LEU 86 - H ARG 344 lone 10 97 - 10 - 3.2/647=2, ~1842=1 HG2 ARG 78 - H ARG 344 lone 9 99 - 9 - 1.8/2834=4 HG2 ARG 78 - H ARG 44 lone 9 99 - 9 - 1.8/2834=4 QB LEU 84 - H ARG 344 poor 9 83 - 11 - 2939/4.1=1, 6.2/647=1 QB LEU 84 - H ARG 44 poor 9 83 - 10 - 2939/4.0=1, 6.2/647=1 QB ARG 48 - H GLU 54 lone 7 80 - 9 - 1992/4.5=3, 1182/3.0=1 QB ARG 48 - H GLU 354 lone 7 80 - 9 - 1992/4.6=3 HB2 LEU 45 - H GLU 354 poor 6 62 - 10 - 4.0/124=2, 6.6/1845=1, 6.9/1841=1, 6.9/1849=1 HB2 LEU 45 - H GLU 54 poor 6 62 - 10 - 4.0/124=2, 6.6/1845=1, 6.9/1841=1, 6.9/1849=1 HG2 ARG 78 - H GLU 354 lone 6 80 - 8 - 1.8/2834=3, 1473/3.6=1 HG2 ARG 78 - H GLU 54 lone 6 80 - 7 - 1.8/2834=3, 1473/3.6=1 HB3 ARG 74 - H ARG 344 lone 6 78 - 7 - 3.2/705=1 HB3 GLU 53 - H ARG 344 lone 6 92 - 6 - 3.0/721=1 HB3 GLU 53 - H ARG 44 lone 6 92 - 6 - 3.0/721=1 HB3 GLU 41 - H GLU 354 lone 5 62 - 9 - 4.6/579=2, 3.0/128=2 HB3 ARG 74 - H ARG 44 lone 5 78 - 7 - 3.2/705=1 HB3 GLU 41 - H GLU 54 lone 5 62 - 9 - 4.6/579=2, 3.0/128=2 HB2 ARG 108 - H ARG 344 lone 3 96 - 3 - HB2 ARG 108 - H ARG 44 lone 3 96 - 3 - HG3 PRO 109 - H ARG 44 lone 2 65 - 3 - 3.8/128=1 HG3 PRO 109 - H ARG 344 lone 2 65 - 3 - 3.8/128=1 QE MET 83 - H GLU 354 lone 2 82 - 2 - QE MET 83 - H GLU 54 lone 2 82 - 2 - HB2 LEU 86 - H GLU 54 lone 1 76 - 2 - HB2 LEU 86 - H GLU 354 lone 1 76 - 2 - HB3 ARG 74 - H GLU 354 lone 1 58 - 2 - HB3 ARG 74 - H GLU 54 lone 1 58 - 2 - QB LEU 84 - H GLU 354 lone 1 62 - 2 - QB LEU 84 - H GLU 54 lone 1 62 - 2 - HB2 LEU 62 - H GLU 354 lone 1 55 - 2 - HB2 LEU 62 - H GLU 54 lone 1 55 - 2 - HB2 ARG 108 - H GLU 354 lone 1 75 - 1 - HB2 ARG 108 - H GLU 54 lone 1 75 - 1 - HG3 PRO 109 - H GLU 354 lone 1 47 - 1 - HG3 PRO 109 - H GLU 54 lone 1 47 - 1 - HG3 ARG 123 - H ARG 344 lone 1 76 - 1 - HG3 ARG 123 - H ARG 44 lone 1 76 - 1 - HB3 ARG 124 - H ARG 44 lone 0 76 - 1 - HB3 ARG 124 - H ARG 344 lone 0 76 - 1 - HB3 ARG 124 - H GLU 354 lone 0 55 - 1 - HB3 ARG 124 - H GLU 54 lone 0 55 - 1 - HG3 ARG 123 - H GLU 354 lone 0 55 - 1 - HG3 ARG 123 - H GLU 54 lone 0 55 - 1 - Peak 1344 from n15no.peaks (2.27, 8.43, 123.79 ppm; 3.94 A): 7 out of 48 assignments used, quality = 0.92: QG GLU 54 + H GLU 54 OK 67 82 - 82 - 4.4=71, 101/3.0=13, 809/4.7=5, 2191/6.4=5...(12) QG GLU 54 + H GLU 354 OK 36 82 - 44 - 2192=7, 101/3.0=6, 2.1/2194=6, 104/3.3=5...(14) HG2 PRO 58 + H GLU 54 OK 26 81 - 32 - 1.8/2167=7, 2177=5, 101/3.0=3, 104/3.2=2...(11) HG2 PRO 58 + H GLU 354 OK 24 81 - 29 - 1.8/2167=7, 2177=5, 101/3.0=3, 104/3.3=2...(9) HG2 PRO 40 + H ARG 44 OK 16 100 - 16 - 6.0/128=3, 2177=3, 7.4/579=2, 2.2/703=2...(6) HG2 PRO 40 + H ARG 344 OK 14 100 - 14 - 6.0/128=3, 2177=2, 2.2/703=2, 7.4/579=2 HG2 PRO 97 + H GLU 54 OK 11 63 - 17 - 3429/8.2=2, 101/3.0=2, 2.3/719=2, 2.3/712=1...(7) HG2 PRO 97 - H GLU 354 poor 9 63 - 15 - 101/3.0=2, 2.3/719=1, 104/3.3=1, 2.3/712=1 HG2 PRO 40 - H GLU 54 poor 9 82 - 10 - 2177=2, 101/3.0=1 HG2 PRO 40 - H GLU 354 poor 8 82 - 10 - 2177=2, 101/3.0=1 HB2 GLN 64 - H ARG 344 lone 8 87 - 9 - 162/3.0=2, 2344/6.7=1, 4.0/122=1 HB2 GLN 64 - H ARG 44 lone 7 87 - 8 - 162/2.9=1, 4.0/122=1 HG3 GLU 85 - H ARG 44 lone 6 99 - 6 - 5.1/647=1 HG3 GLU 85 - H ARG 344 lone 6 99 - 6 - 5.1/647=1, 3037/4.6=1 HB2 PRO 38 - H ARG 344 lone 5 100 - 5 - 1517/5.5=3 HB2 PRO 38 - H ARG 44 lone 5 100 - 5 - 1517/5.9=2 HB VAL 119 - H GLU 54 lone 5 81 - 6 - 3968/4.7=2 HB VAL 119 - H GLU 354 lone 5 81 - 6 - 3968/4.6=2 QG GLU 54 - H ARG 344 lone 5 100 - 4 - QG GLU 54 - H ARG 44 lone 4 100 - 4 - HG3 GLU 67 - H ARG 344 lone 4 97 - 4 - HG3 GLU 67 - H ARG 44 lone 4 97 - 4 - HB2 LEU 89 - H ARG 44 lone 4 100 - 4 - 369/7.0=1 HB VAL 119 - H ARG 344 lone 4 100 - 4 - HB VAL 119 - H ARG 44 lone 4 100 - 4 - HB2 LEU 89 - H ARG 344 lone 4 100 - 4 - HG3 GLU 114 - H GLU 54 lone 3 81 - 4 - HB2 PRO 38 - H GLU 54 lone 3 82 - 4 - HB2 PRO 38 - H GLU 354 lone 3 82 - 4 - HG3 GLU 114 - H GLU 354 lone 3 81 - 4 - HB2 GLN 64 - H GLU 54 lone 3 65 - 5 - HB2 GLN 64 - H GLU 354 lone 3 65 - 4 - HG2 PRO 97 - H ARG 344 lone 3 85 - 3 - HG2 PRO 97 - H ARG 44 lone 3 85 - 3 - HG2 PRO 58 - H ARG 344 lone 3 100 - 3 - HG2 PRO 58 - H ARG 44 lone 3 100 - 2 - HG3 GLU 114 - H ARG 44 lone 2 100 - 2 - HG3 GLU 114 - H ARG 344 lone 2 100 - 2 - HG3 GLU 67 - H GLU 54 lone 1 76 - 2 - HG3 GLU 67 - H GLU 354 lone 1 76 - 2 - HG3 GLU 85 - H GLU 54 lone 1 80 - 1 - HG3 GLU 85 - H GLU 354 lone 1 80 - 1 - HB2 LEU 89 - H GLU 54 lone 1 82 - 1 - HB2 LEU 89 - H GLU 354 lone 1 82 - 1 - HG3 GLU 76 - H ARG 344 lone 1 85 - 1 - HG3 GLU 76 - H ARG 44 lone 1 85 - 1 - HG3 GLU 76 - H GLU 54 lone 1 63 - 1 - HG3 GLU 76 - H GLU 354 lone 1 63 - 1 - Peak 1345 from n15no.peaks (7.39, 9.93, 118.12 ppm; 4.68 A): 6 out of 8 assignments used, quality = 0.88: HH2 TRP 72 + HE ARG 348 OK 39 100 - 39 - 134=25, 1982/2.5=5, 1988/3.2=4, 6.6/1346=3...(7) HH2 TRP 72 + HE ARG 48 OK 38 100 - 38 - 134=25, 1982/2.5=5, 1988/2.9=4, 6.6/1346=3...(7) QE PHE 47 + HE ARG 348 OK 31 71 - 44 - ~1981=11, 2.2/1346=9, 1982/2.5=7, ~1987=7...(10) QE PHE 47 + HE ARG 48 OK 29 71 - 41 - ~1981=11, 2.2/1346=9, ~1987=8, 1982/2.5=7...(8) HZ2 TRP 72 + HE ARG 348 OK 20 60 - 34 - 2.5/134=18, 5.0/1346=4, 1982/2.5=4, ~1982=3...(8) HZ2 TRP 72 + HE ARG 48 OK 20 60 - 34 - 2.5/134=18, 5.0/1346=4, 1982/2.5=4, ~1982=3...(8) H GLU 67 - HE ARG 348 lone 3 99 - 3 - H GLU 67 - HE ARG 48 lone 3 99 - 3 - Peak 1346 from n15no.peaks (7.20, 9.93, 118.12 ppm; 4.82 A): 0 out of 6 assignments used, low quality = 0.41: HZ PHE 47 - HE ARG 348 OK 14 83 - 17 - 2.2/1345=7, ~1982=5, ~1988=4, 296/4.2=1 HZ PHE 47 - HE ARG 48 OK 13 83 - 16 - 2.2/1345=6, ~1982=5, ~1988=4, 296/4.2=1 HD1 TRP 72 - HE ARG 48 OK 11 76 - 15 - 6.6/134=8, 5.0/1345=3, 223/2.9=2, ~258=2 HD1 TRP 72 - HE ARG 348 OK 11 76 - 15 - 6.6/134=8, 5.0/1345=3, 223/3.2=2, ~258=2 H LEU 86 - HE ARG 348 lone 2 97 - 2 - H LEU 86 - HE ARG 48 lone 2 97 - 2 - Peak 1347 from n15no.peaks (2.84, 9.93, 118.12 ppm; 4.35 A): 2 out of 2 assignments used, quality = 1.00: QD ARG 48 + HE ARG 48 OK 100 100 - 100 - 2.5=100 QD ARG 48 + HE ARG 348 OK 80 100 - 80 - 1986=20, 2.1/1990=14, 1979/3.2=14, 1980/4.2=12...(15) Peak 1348 from n15no.peaks (1.63, 9.93, 118.12 ppm; 4.33 A): 2 out of 14 assignments used, quality = 0.99: QG ARG 48 + HE ARG 48 OK 97 97 - 100 - 2.9=100 QG ARG 48 + HE ARG 348 OK 79 97 - 81 - 2.1/1347=16, 1990=16, 1979/2.5=16, 2.1/1349=11...(20) QG ARG 46 - HE ARG 348 OK 11 85 - 13 - 8.7/1990=3, 1978/2.5=3, 8.7/1350=2, 8.5/1345=1 QG ARG 46 - HE ARG 48 lone 8 85 - 9 - 1978/2.5=2, 8.7/1350=2, ~56=1, 8.5/1345=1 HG LEU 45 - HE ARG 348 lone 6 95 - 6 - 1978/2.5=1 HG LEU 45 - HE ARG 48 lone 6 95 - 6 - 1978/2.5=1 QB ALA 43 - HE ARG 348 lone 4 85 - 5 - QB ALA 95 - HE ARG 348 lone 4 90 - 4 - QB ALA 43 - HE ARG 48 lone 4 85 - 4 - QB ALA 95 - HE ARG 48 lone 3 90 - 4 - HG2 LYS 80 - HE ARG 348 lone 3 99 - 3 - HG2 LYS 80 - HE ARG 48 lone 3 99 - 3 - ?HB3 LEU 73 - HE ARG 348 lone 0 44 - 1 - ?HB3 LEU 73 - HE ARG 48 lone 0 44 - 1 - Peak 1349 from n15no.peaks (1.78, 9.93, 118.12 ppm; 4.71 A): 2 out of 30 assignments used, quality = 1.00: QB ARG 48 + HE ARG 48 OK 100 100 - 100 - 4.2=100 QB ARG 48 + HE ARG 348 OK 82 100 - 83 - 1980/2.5=19, 2.1/1347=18, 2.1/1990=17, ~1173=13...(18) HB2 LEU 45 - HE ARG 348 lone 6 78 - 7 - HB2 LEU 45 - HE ARG 48 lone 5 78 - 7 - HB2 LEU 86 - HE ARG 348 lone 5 95 - 5 - 3.2/1346=1 HB2 LEU 86 - HE ARG 48 lone 5 95 - 5 - 3.2/1346=1 HG2 ARG 78 - HE ARG 348 lone 4 98 - 4 - 1977/2.5=1 HB2 ARG 108 - HE ARG 348 lone 4 93 - 4 - 3659/7.4=1 HG2 ARG 78 - HE ARG 48 lone 3 98 - 3 - 1977/2.5=1 HB2 ARG 108 - HE ARG 48 lone 3 93 - 4 - 3659/7.3=1 HB3 ARG 74 - HE ARG 348 lone 3 83 - 4 - HB3 ARG 74 - HE ARG 48 lone 3 83 - 4 - HG LEU 86 - HE ARG 348 lone 3 63 - 4 - HG LEU 86 - HE ARG 48 lone 3 63 - 4 - QE MET 83 - HE ARG 348 lone 2 100 - 2 - QE MET 83 - HE ARG 48 lone 2 100 - 2 - QB LEU 84 - HE ARG 348 lone 2 78 - 2 - HB3 GLU 53 - HE ARG 348 lone 2 95 - 2 - QB LEU 84 - HE ARG 48 lone 2 78 - 2 - HB3 GLU 53 - HE ARG 48 lone 2 95 - 2 - HB3 GLU 41 - HE ARG 348 lone 1 87 - 2 - HB3 GLU 41 - HE ARG 48 lone 1 87 - 2 - HB3 ARG 124 - HE ARG 348 lone 1 81 - 1 - HB3 ARG 124 - HE ARG 48 lone 1 81 - 1 - HB2 LEU 62 - HE ARG 48 lone 1 71 - 1 - HB2 LEU 62 - HE ARG 348 lone 1 71 - 1 - HG3 PRO 109 - HE ARG 348 lone 0 60 - 1 - HG3 PRO 109 - HE ARG 48 lone 0 60 - 1 - HG3 ARG 123 - HE ARG 348 lone 0 71 - 1 - HG3 ARG 123 - HE ARG 48 lone 0 71 - 1 - Peak 1350 from n15no.peaks (3.83, 9.93, 118.12 ppm; 5.30 A): 2 out of 22 assignments used, quality = 0.97: HA ARG 48 + HE ARG 348 OK 87 100 - 87 - 1173/2.5=24, 3.4/1990=16, 4.3/1347=15, ~1980=14...(17) HA ARG 48 + HE ARG 48 OK 77 100 - 77 - 6.5=55, 1173/2.5=24, ~744=13, ~1983=10...(8) HA GLU 81 - HE ARG 348 lone 6 100 - 6 - 2917/7.2=1, 1179/3.2=1 HA GLU 54 - HE ARG 48 lone 6 100 - 6 - 1179/2.9=1, 1182/4.2=1, 1185/2.5=1 HA GLU 54 - HE ARG 348 lone 5 100 - 6 - 1179/3.2=1, 1182/4.2=1 HA GLU 81 - HE ARG 48 lone 5 100 - 5 - 1179/2.9=1 HD2 PRO 97 - HE ARG 348 lone 4 92 - 5 - HD2 PRO 97 - HE ARG 48 lone 4 92 - 5 - HD3 PRO 98 - HE ARG 348 lone 4 100 - 4 - HD3 PRO 98 - HE ARG 48 lone 3 100 - 3 - HA3 GLY 110 - HE ARG 348 lone 3 93 - 3 - HA3 GLY 110 - HE ARG 48 lone 3 93 - 3 - HD2 PRO 40 - HE ARG 348 lone 3 96 - 3 - HD2 PRO 40 - HE ARG 48 lone 3 96 - 3 - HD3 PRO 58 - HE ARG 348 lone 3 87 - 3 - HD3 PRO 58 - HE ARG 48 lone 2 87 - 3 - HD2 PRO 126 - HE ARG 348 lone 2 97 - 2 - HD2 PRO 126 - HE ARG 48 lone 2 97 - 2 - QA GLY 128 - HE ARG 348 lone 2 100 - 2 - QA GLY 128 - HE ARG 48 lone 2 100 - 2 - HD3 PRO 112 - HE ARG 348 lone 1 65 - 2 - HD3 PRO 112 - HE ARG 48 lone 1 65 - 2 - Peak 1351 from n15no.peaks (4.75, 9.00, 116.95 ppm; 4.96 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1352 from n15no.peaks (3.07, 9.00, 116.95 ppm; 4.57 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1353 from n15no.peaks (1.84, 9.00, 116.95 ppm; 4.90 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1354 from n15no.peaks (1.60, 9.00, 116.95 ppm; 4.97 A): 0 out of 0 assignments used, low 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): 2 out of 24 assignments used, quality = 1.00: * HB2 PRO 38 + HA PRO 38 OK 100 100 - 100 - 2.3=100 HB2 PRO 38 + HA PRO 338 OK 63 100 - 63 - 5=13, 2.2/3=9, 1.8/1074=9, 2.9/1520=6...(23) HB VAL 119 - HA PRO 338 OK 22 100 - 22 - 3962=11, 3960/3.4=3, ~1518=2, 1073/2.3=2 HB VAL 119 - HA PRO 38 OK 21 100 - 21 - 3962=10, 3960/3.4=2, ~1518=2, 1073/2.3=2 HG2 PRO 40 - HA PRO 338 OK 18 100 - 18 - 1539/9.0=4, 16/8.7=2, 644/3.6=2, 1073/2.3=1...(6) HG2 PRO 40 - HA PRO 38 lone 9 100 - 9 - 644/3.5=2, 1547/8.3=1 HG2 PRO 97 - HA PRO 338 lone 5 89 - 6 - HB2 LEU 89 - HA PRO 338 lone 5 100 - 5 - HG2 PRO 58 - HA PRO 338 lone 5 99 - 5 - HB2 LEU 89 - HA PRO 38 lone 5 100 - 5 - HG2 PRO 97 - HA PRO 38 lone 5 89 - 5 - HG2 PRO 58 - HA PRO 38 lone 4 99 - 4 - QG GLU 54 - HA PRO 338 lone 2 100 - 2 - QG GLU 54 - HA PRO 38 lone 2 100 - 2 - HB2 GLN 64 - HA PRO 338 lone 2 90 - 2 - HG3 GLU 67 - HA PRO 338 lone 2 95 - 2 - HG3 GLU 114 - HA PRO 338 lone 1 100 - 1 - HB2 GLN 64 - HA PRO 38 lone 1 90 - 1 - HG3 GLU 67 - HA PRO 38 lone 1 95 - 1 - HG3 GLU 114 - HA PRO 38 lone 1 100 - 1 - HG3 GLU 85 - HA PRO 338 lone 1 99 - 1 - HG3 GLU 85 - HA PRO 38 lone 1 99 - 1 - HG3 GLU 76 - HA PRO 338 lone 0 89 - 0 - HG3 GLU 76 - HA PRO 38 lone 0 89 - 0 - Peak 3 from c13no.peaks (2.04, 4.52, 63.85 ppm; 3.11 A): 2 out of 24 assignments used, quality = 0.91: * QG PRO 38 + HA PRO 38 OK 74 100 - 74 - 3.5=70, 1522/4.8=5, 2529/3.5=3, 7/5=1 QG PRO 38 + HA PRO 338 OK 66 100 - 67 - 1523=11, 2.2/5=11, 7/2.3=10, 2.2/1074=9...(23) HG LEU 68 - HA PRO 338 lone 10 99 - 10 - 1523=2, ~1518=1, 7/2.3=1, 1532/3.4=1 HG LEU 68 - HA PRO 38 lone 10 99 - 10 - 1523=2, ~1518=1, 7/2.3=1, 1532/3.4=1 HB3 PRO 97 - HA PRO 338 lone 6 97 - 7 - 645/3.6=1 HB3 PRO 97 - HA PRO 38 lone 6 97 - 6 - 645/3.5=1 HB2 GLU 41 - HA PRO 338 lone 3 99 - 3 - 8.9/113=1 HB3 PRO 58 - HA PRO 338 lone 3 60 - 4 - HB3 PRO 58 - HA PRO 38 lone 3 60 - 4 - HB2 GLU 41 - HA PRO 38 lone 2 99 - 2 - QB GLU 54 - HA PRO 338 lone 1 63 - 2 - QB GLU 99 - HA PRO 338 lone 1 100 - 1 - QB GLU 99 - HA PRO 38 lone 1 100 - 1 - HG3 GLN 101 - HA PRO 338 lone 1 99 - 1 - HG3 GLN 101 - HA PRO 38 lone 1 99 - 1 - QB GLU 54 - HA PRO 38 lone 1 63 - 1 - HB2 GLN 101 - HA PRO 338 lone 1 97 - 1 - HB2 GLN 101 - HA PRO 38 lone 1 97 - 1 - HB2 GLU 125 - HA PRO 338 lone 0 95 - 0 - HB2 GLU 125 - HA PRO 38 lone 0 95 - 0 - QG PRO 126 - HA PRO 338 lone 0 78 - 1 - QG PRO 126 - HA PRO 38 lone 0 78 - 0 - HB2 GLU 113 - HA PRO 338 lone 0 60 - 0 - HB2 GLU 113 - HA PRO 38 lone 0 60 - 0 - Peak 4 from c13no.peaks (3.93, 4.52, 63.85 ppm; 3.73 A): 2 out of 16 assignments used, quality = 1.00: * QD PRO 38 + HA PRO 38 OK 100 100 - 100 - 3.4=100 QD PRO 38 + HA PRO 338 OK 85 100 - 85 - 1520=18, 2.0/3=15, 2.9/5=13, 8/2.3=11...(29) HA LEU 89 - HA PRO 338 lone 8 99 - 8 - 8/2.3=1 HA LEU 89 - HA PRO 38 lone 8 99 - 8 - 8/2.3=1 HA ALA 116 - HA PRO 338 lone 6 100 - 6 - 8/2.3=1 HA ALA 116 - HA PRO 38 lone 6 100 - 6 - 8/2.3=1 HA LEU 65 - HA PRO 338 lone 4 97 - 4 - HA LEU 65 - HA PRO 38 lone 4 97 - 4 - HA ALA 115 - HA PRO 338 lone 3 98 - 3 - HA ALA 115 - HA PRO 38 lone 3 98 - 3 - HA GLN 59 - HA PRO 338 lone 1 63 - 2 - HA GLN 59 - HA PRO 38 lone 1 63 - 2 - HA GLN 82 - HA PRO 338 lone 1 71 - 1 - HA GLN 82 - HA PRO 38 lone 1 71 - 1 - QA GLY 106 - HA PRO 338 lone 1 73 - 1 - QA GLY 106 - HA PRO 38 lone 1 73 - 1 - Peak 5 from c13no.peaks (4.52, 2.27, 32.81 ppm; 3.30 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 38 + HB2 PRO 38 OK 100 100 - 100 - 2.3=100 HA PRO 38 + HB2 PRO 338 OK 72 100 - 72 - 3/2.2=12, 1074/1.8=12, 2=11, 1520/2.9=9...(25) HA CYS 49 - HB2 PRO 338 lone 3 99 - 3 - HA CYS 49 - HB2 PRO 38 lone 3 99 - 3 - HA ALA 95 - HB2 PRO 338 lone 2 73 - 3 - HA ALA 95 - HB2 PRO 38 lone 2 73 - 3 - HA LEU 87 - HB2 PRO 338 lone 1 68 - 2 - HA LEU 87 - HB2 PRO 38 lone 1 68 - 2 - 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): 2 out of 24 assignments used, quality = 1.00: * QG PRO 38 + HB2 PRO 38 OK 100 100 - 100 - 2.2=100 QG PRO 38 + HB2 PRO 338 OK 49 100 - 50 - 1525=7, 3/2.3=6, 1532/2.9=5, 2.0/8=5...(22) HG LEU 68 - HB2 PRO 338 lone 7 99 - 7 - 2.1/1518=1, 1525=1 HG LEU 68 - HB2 PRO 38 lone 6 99 - 6 - 2.1/1518=1, 1525=1 HB3 PRO 97 - HB2 PRO 338 lone 4 97 - 4 - HB3 PRO 97 - HB2 PRO 38 lone 4 97 - 4 - HB2 GLU 41 - HB2 PRO 338 lone 3 99 - 3 - HB2 GLU 41 - HB2 PRO 38 lone 3 99 - 3 - HB3 PRO 58 - HB2 PRO 338 lone 2 60 - 3 - HB3 PRO 58 - HB2 PRO 38 lone 2 60 - 3 - QB GLU 54 - HB2 PRO 338 lone 1 63 - 2 - QB GLU 54 - HB2 PRO 38 lone 1 63 - 2 - HG3 GLN 101 - HB2 PRO 338 lone 1 99 - 1 - HG3 GLN 101 - HB2 PRO 38 lone 1 99 - 1 - HB2 GLN 101 - HB2 PRO 338 lone 1 97 - 1 - HB2 GLN 101 - HB2 PRO 38 lone 1 97 - 1 - QB GLU 99 - HB2 PRO 338 lone 1 100 - 1 - QB GLU 99 - HB2 PRO 38 lone 1 100 - 1 - HB2 GLU 125 - HB2 PRO 338 lone 0 95 - 0 - HB2 GLU 125 - HB2 PRO 38 lone 0 95 - 0 - QG PRO 126 - HB2 PRO 338 lone 0 78 - 0 - QG PRO 126 - HB2 PRO 38 lone 0 78 - 0 - HB2 GLU 113 - HB2 PRO 338 lone 0 60 - 0 - HB2 GLU 113 - HB2 PRO 38 lone 0 60 - 0 - Peak 8 from c13no.peaks (3.93, 2.27, 32.81 ppm; 3.73 A): 2 out of 16 assignments used, quality = 1.00: * QD PRO 38 + HB2 PRO 38 OK 100 100 - 100 - 2.9=100 QD PRO 38 + HB2 PRO 338 OK 85 100 - 85 - 1532/2.2=13, 1520/2.3=13, 2.0/7=13, 1531=12...(30) HA LEU 89 - HB2 PRO 338 OK 10 99 - 10 - 362=1, 4/2.3=1 HA LEU 89 - HB2 PRO 38 OK 10 99 - 10 - 362=1, 4/2.3=1 HA ALA 116 - HB2 PRO 338 lone 8 100 - 8 - HA ALA 116 - HB2 PRO 38 lone 8 100 - 8 - HA LEU 65 - HB2 PRO 338 lone 4 97 - 4 - HA LEU 65 - HB2 PRO 38 lone 4 97 - 4 - HA ALA 115 - HB2 PRO 338 lone 4 98 - 4 - HA ALA 115 - HB2 PRO 38 lone 4 98 - 4 - HA GLN 59 - HB2 PRO 338 lone 2 63 - 3 - HA GLN 59 - HB2 PRO 38 lone 2 63 - 2 - QA GLY 106 - HB2 PRO 338 lone 1 73 - 1 - QA GLY 106 - HB2 PRO 38 lone 1 73 - 1 - HA GLN 82 - HB2 PRO 338 lone 1 71 - 1 - HA GLN 82 - HB2 PRO 38 lone 1 71 - 1 - 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 10 assignments used, quality = 1.00: * QB PRO 40 + HA PRO 40 OK 100 100 - 100 - 2.2=100 QB PRO 40 + HA PRO 340 OK 92 100 - 92 - 14=21, 2.2/1546=18, 2.2/1547=17, ~14=14...(22) HA ARG 44 - HA PRO 40 OK 31 100 - 31 - 4.5/1631=10, 6.5/740=6, 702/6.9=3, 730/3.6=2...(13) HA ARG 44 - HA PRO 340 OK 28 100 - 28 - 4.5/1631=8, 6.5/740=4, 702/6.8=2, 730/3.6=2...(13) HB3 TRP 72 - HA PRO 340 OK 20 65 - 30 - 3.8/51=18, 220/51=2, 730/3.6=2, ~230=1...(6) HB3 TRP 72 - HA PRO 40 OK 19 65 - 30 - 3.8/51=17, 220/51=2, 730/3.6=2, ~230=1...(6) HG2 GLN 64 - HA PRO 340 OK 11 97 - 11 - 1536/3.8=2, ~162=1, ~2325=1, 1538/3.8=1 HG2 GLN 64 - HA PRO 40 OK 10 97 - 10 - 1536/3.8=1, ~162=1, ~2325=1, 1538/3.8=1 HB3 ASP 120 - HA PRO 340 lone 6 89 - 7 - 1485/4.8=1, 1486/3.8=1 HB3 ASP 120 - HA PRO 40 lone 6 89 - 6 - 1485/4.8=1 Peak 11 from c13no.peaks (2.27, 4.69, 65.94 ppm; 5.50 A): 2 out of 24 assignments used, quality = 1.00: * HG2 PRO 40 + HA PRO 40 OK 100 100 - 100 - 3.8=100 HG2 PRO 40 + HA PRO 340 OK 90 100 - 90 - 2.2/14=21, 1.8/1546=19, 1547=18, 2.3/13=17...(19) HB2 PRO 38 - HA PRO 340 OK 45 100 - 45 - 7.1/13=8, 7.1/12=6, 5/8.4=5, 8.6/14=5...(14) HB2 PRO 38 - HA PRO 40 OK 44 100 - 44 - 8.3=29, 1508/4.8=5, 1551/3.6=4, 1502/4.8=4...(7) HB VAL 119 - HA PRO 340 OK 17 100 - 17 - 3962/8.4=6, 1508/4.8=1, 644/5.9=1, 1502/4.8=1...(6) HG2 PRO 97 - HA PRO 340 OK 16 89 - 18 - 3408/4.8=3, 5.4/12=2, 644/5.9=1, 1508/4.8=1...(8) HB VAL 119 - HA PRO 40 OK 16 100 - 16 - 3962/8.3=6, 1508/4.8=1, 644/6.0=1, 1502/4.8=1 HG2 PRO 97 - HA PRO 40 OK 16 89 - 18 - 3408/4.8=3, 5.4/12=2, 1508/4.8=1, 644/6.0=1...(8) HG2 PRO 58 - HA PRO 340 OK 15 99 - 14 - 1542/3.6=2, 1547=2, 1536/2.2=2, 1543/3.6=2...(6) HG2 PRO 58 - HA PRO 40 OK 14 99 - 13 - 1542/3.6=2, 1547=2, 1536/2.2=2, 1543/3.6=1 HG3 GLU 114 - HA PRO 340 OK 13 100 - 13 - 3862/4.9=3, 3865/3.6=2, 2.5/966=1 HG3 GLU 114 - HA PRO 40 OK 12 100 - 12 - 3862/5.3=3, 3865/3.6=2, 2.5/966=1 HB2 GLN 64 - HA PRO 340 OK 11 90 - 13 - 162/2.2=2, 3.0/10=1, ~2325=1, ~159=1 HB2 GLN 64 - HA PRO 40 OK 11 90 - 12 - 162/2.2=2, 3.0/10=1, ~2325=1 HG3 GLU 85 - HA PRO 340 OK 10 99 - 10 - 3035/4.9=4 HG3 GLU 85 - HA PRO 40 lone 10 99 - 10 - 3035/5.3=3 QG GLU 54 - HA PRO 340 lone 10 100 - 9 - 3862/4.9=1 QG GLU 54 - HA PRO 40 lone 9 100 - 9 - 3862/5.3=1 HG3 GLU 67 - HA PRO 340 lone 8 95 - 9 - 2452/2.2=1 HG3 GLU 67 - HA PRO 40 lone 8 95 - 8 - 2452/2.2=1 HB2 LEU 89 - HA PRO 340 lone 7 100 - 7 - 1888/4.8=1 HB2 LEU 89 - HA PRO 40 lone 7 100 - 7 - 1888/4.8=1 HG3 GLU 76 - HA PRO 340 lone 2 89 - 2 - HG3 GLU 76 - HA PRO 40 lone 2 89 - 2 - Peak 12 from c13no.peaks (3.85, 4.69, 65.94 ppm; 4.40 A): 2 out of 18 assignments used, quality = 1.00: * HD2 PRO 40 + HA PRO 40 OK 100 100 - 100 - 3.6=100 HD2 PRO 40 + HA PRO 340 OK 81 100 - 82 - 2.9/14=16, 2.3/1546=16, 2.3/1547=15, 1548/3.6=14...(17) HD3 PRO 98 - HA PRO 340 OK 18 97 - 18 - 17/2.2=3, 1557/4.8=2, 1548/3.6=2, 1556/4.8=2...(9) HD3 PRO 98 - HA PRO 40 OK 17 97 - 18 - 17/2.2=3, 1557/4.8=2, 1548/3.6=2, 1556/4.8=2...(8) HA GLU 54 - HA PRO 340 lone 5 93 - 6 - 17/2.2=1 HA GLU 54 - HA PRO 40 lone 5 93 - 5 - 17/2.2=1 HD2 PRO 97 - HA PRO 340 lone 3 65 - 5 - HD2 PRO 97 - HA PRO 40 lone 3 65 - 5 - HA ARG 48 - HA PRO 340 lone 2 97 - 2 - HA ARG 48 - HA PRO 40 lone 2 97 - 2 - HD2 PRO 126 - HA PRO 340 lone 2 76 - 3 - HD2 PRO 126 - HA PRO 40 lone 2 76 - 3 - HA GLU 81 - HA PRO 340 lone 2 96 - 2 - HA GLU 81 - HA PRO 40 lone 2 96 - 2 - HA3 GLY 110 - HA PRO 340 lone 1 68 - 2 - HA3 GLY 110 - HA PRO 40 lone 1 68 - 2 - QA GLY 128 - HA PRO 340 lone 1 99 - 1 - QA GLY 128 - HA PRO 40 lone 1 99 - 1 - Peak 13 from c13no.peaks (3.70, 4.69, 65.94 ppm; 5.42 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 40 + HA PRO 40 OK 100 100 - 100 - 3.6=100 HD3 PRO 40 + HA PRO 340 OK 93 100 - 93 - 2.9/14=20, 18/2.2=19, 2.3/1546=19, 2.3/1547=17...(19) HA VAL 88 - HA PRO 340 poor 9 85 - 11 - 18/2.2=2, 1506/4.8=1, 1501/4.8=1, 1542/3.8=1 HA VAL 88 - HA PRO 40 poor 9 85 - 10 - 18/2.2=2, 1506/4.8=1, 1501/4.8=1 Peak 14 from c13no.peaks (4.69, 2.74, 32.29 ppm; 3.63 A): 2 out of 2 assignments used, quality = 1.00: * HA PRO 40 + QB PRO 40 OK 100 100 - 100 - 2.2=100 HA PRO 40 + QB PRO 340 OK 71 100 - 71 - 1546/2.2=12, 1547/2.2=11, 3.8/1538=7, 12/2.9=7...(21) 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): 2 out of 24 assignments used, quality = 1.00: * HG2 PRO 40 + QB PRO 40 OK 100 100 - 100 - 2.2=100 HG2 PRO 40 + QB PRO 340 OK 76 100 - 76 - 1536=9, 1.8/1538=8, 1547/2.2=7, 1539/2.2=7...(33) HB2 PRO 38 - QB PRO 340 OK 24 100 - 24 - 7/8.5=4, 1073/8.7=2, 5.2/1507=2, 5.2/1511=2...(10) HB2 PRO 38 - QB PRO 40 OK 11 100 - 11 - 5.2/1507=2, 5.2/1511=2, 1551/2.9=2 HG2 PRO 58 - QB PRO 340 lone 9 99 - 9 - 1536=1, 1542/2.9=1 HG2 PRO 58 - QB PRO 40 lone 9 99 - 9 - 1536=1, 1542/2.9=1 HB2 GLN 64 - QB PRO 340 lone 8 90 - 9 - 162=1 HG2 PRO 97 - QB PRO 340 lone 8 89 - 9 - HB2 GLN 64 - QB PRO 40 lone 7 90 - 8 - HG2 PRO 97 - QB PRO 40 lone 7 89 - 8 - HB VAL 119 - QB PRO 340 lone 7 100 - 7 - 3962/8.7=1 HB VAL 119 - QB PRO 40 lone 6 100 - 6 - 3962/8.7=1 HG3 GLU 114 - QB PRO 340 lone 5 100 - 5 - QG GLU 54 - QB PRO 340 lone 5 100 - 5 - HG3 GLU 114 - QB PRO 40 lone 5 100 - 5 - QG GLU 54 - QB PRO 40 lone 5 100 - 4 - HG3 GLU 85 - QB PRO 340 lone 4 99 - 4 - HG3 GLU 85 - QB PRO 40 lone 4 99 - 4 - HG3 GLU 67 - QB PRO 340 lone 4 95 - 4 - HG3 GLU 67 - QB PRO 40 lone 4 95 - 4 - HB2 LEU 89 - QB PRO 340 lone 3 100 - 3 - HB2 LEU 89 - QB PRO 40 lone 3 100 - 3 - HG3 GLU 76 - QB PRO 340 lone 1 89 - 1 - HG3 GLU 76 - QB PRO 40 lone 1 89 - 1 - Peak 17 from c13no.peaks (3.85, 2.74, 32.29 ppm; 4.74 A): 2 out of 18 assignments used, quality = 1.00: * HD2 PRO 40 + QB PRO 40 OK 100 100 - 100 - 2.9=100 HD2 PRO 40 + QB PRO 340 OK 97 100 - 97 - 1.8/18=16, 1548/2.9=16, 3.6/14=16, 2.3/1538=15...(39) HD3 PRO 98 - QB PRO 340 OK 27 97 - 28 - 12/2.2=3, 1548/2.9=3, 1557/5.5=2, ~3447=2...(12) HD3 PRO 98 - QB PRO 40 OK 26 97 - 27 - 12/2.2=3, 1548/2.9=2, 1557/5.5=2, ~3447=2...(12) HA GLU 54 - QB PRO 340 OK 12 93 - 13 - 101/2.2=1, ~2177=1 HA GLU 54 - QB PRO 40 OK 11 93 - 12 - 101/2.2=1, ~2177=1 HD2 PRO 97 - QB PRO 340 poor 10 65 - 15 - 4.8/1182=3, 2.3/1535=1, 2.3/16=1 HD2 PRO 97 - QB PRO 40 poor 9 65 - 14 - 4.8/1182=3, 2.3/1535=1, 2.3/16=1 HA GLU 81 - QB PRO 340 lone 5 96 - 6 - 3.6/1055=3 HA GLU 81 - QB PRO 40 lone 5 96 - 5 - 3.6/1055=3 HA ARG 48 - QB PRO 340 lone 4 97 - 4 - HA ARG 48 - QB PRO 40 lone 4 97 - 4 - HD2 PRO 126 - QB PRO 340 lone 3 76 - 4 - HD2 PRO 126 - QB PRO 40 lone 3 76 - 4 - HA3 GLY 110 - QB PRO 40 lone 2 68 - 3 - 3711/4.8=1 HA3 GLY 110 - QB PRO 340 lone 2 68 - 3 - 3711/5.0=1 QA GLY 128 - QB PRO 340 lone 2 99 - 2 - QA GLY 128 - QB PRO 40 lone 2 99 - 2 - Peak 18 from c13no.peaks (3.70, 2.74, 32.29 ppm; 5.00 A): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 40 + QB PRO 40 OK 100 100 - 100 - 2.9=100 HD3 PRO 40 + QB PRO 340 OK 98 100 - 98 - 1544/2.2=19, 1548/2.9=17, 3.6/14=17, 1542/2.2=16...(39) HA VAL 88 - QB PRO 340 poor 10 85 - 11 - 13/2.2=2, 1542/2.2=1, 1544/2.2=1 HA VAL 88 - QB PRO 40 poor 9 85 - 10 - 13/2.2=1, 1542/2.2=1, 1544/2.2=1 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): 2 out of 22 assignments used, quality = 1.00: * HB2 GLU 41 + HA GLU 41 OK 100 100 - 100 - 3.0=100 HB2 GLU 41 + HA GLU 341 OK 67 100 - 68 - 23=15, 1.8/21=10, 3.0/1308=9, 25/3.0=9...(22) QB GLU 99 - HA GLU 341 OK 15 99 - 15 - ~2936=6, 28/3.0=2, ~26=1 QB GLU 99 - HA GLU 41 OK 15 99 - 15 - ~2936=6, 28/3.0=2, ~26=1 QG PRO 126 - HA GLU 341 OK 15 90 - 16 - 2.2/22=2, 4081=1, 2.2/475=1, ~3152=1...(7) QG PRO 126 - HA GLU 41 OK 14 90 - 16 - 2.2/22=2, 4081=1, 2.2/475=1, ~3152=1...(7) QG PRO 38 - HA GLU 341 lone 7 99 - 8 - 1526/5.0=3 HB2 GLU 125 - HA GLU 341 lone 7 99 - 7 - QG PRO 38 - HA GLU 41 lone 7 99 - 7 - 1526/5.0=3 HB2 GLU 125 - HA GLU 41 lone 7 99 - 7 - HG LEU 68 - HA GLU 341 lone 5 96 - 5 - 1526/5.0=1, 1528/7.6=1 HB2 GLN 101 - HA GLU 341 lone 5 100 - 4 - 3534/3.0=1 HG LEU 68 - HA GLU 41 lone 4 96 - 5 - 1526/5.0=1, 1528/7.5=1 HB2 GLN 101 - HA GLU 41 lone 4 100 - 4 - 3534/3.0=1 HB3 PRO 97 - HA GLU 341 lone 4 89 - 4 - HB3 PRO 97 - HA GLU 41 lone 4 89 - 4 - HG3 GLN 101 - HA GLU 341 lone 3 100 - 3 - HG3 GLN 101 - HA GLU 41 lone 3 100 - 3 - HB3 PRO 58 - HA GLU 341 lone 2 76 - 3 - HB3 PRO 58 - HA GLU 41 lone 2 76 - 3 - HB3 PRO 38 - HA GLU 341 lone 2 63 - 4 - HB3 PRO 38 - HA GLU 41 lone 2 63 - 3 - Peak 21 from c13no.peaks (1.80, 4.47, 58.24 ppm; 3.93 A): 2 out of 26 assignments used, quality = 1.00: * HB3 GLU 41 + HA GLU 41 OK 100 100 - 100 - 3.0=100 HB3 GLU 41 + HA GLU 341 OK 69 100 - 70 - 27=12, 1.8/23=11, 3.0/1308=9, 25/3.0=8...(24) HB ILE 100 - HA GLU 341 OK 10 85 - 12 - 25/3.0=2 HB ILE 100 - HA GLU 41 poor 10 85 - 12 - 25/3.0=2 HG LEU 87 - HA GLU 341 lone 8 95 - 8 - 3.0/22=1 HG LEU 87 - HA GLU 41 lone 8 95 - 8 - 3.0/22=1 HB3 ARG 74 - HA GLU 341 lone 7 100 - 7 - 27=1 HB3 ARG 74 - HA GLU 41 lone 7 100 - 7 - 27=1 HB3 GLU 53 - HA GLU 341 lone 5 100 - 5 - 4.7/160=2, 701/3.6=1 HB3 GLU 53 - HA GLU 41 lone 5 100 - 5 - 4.7/160=2, 701/3.6=1 HG LEU 86 - HA GLU 41 lone 4 97 - 4 - HG LEU 86 - HA GLU 341 lone 4 97 - 4 - HG LEU 84 - HA GLU 341 lone 3 76 - 4 - 701/3.6=1 QE MET 83 - HA GLU 341 lone 3 78 - 4 - 1638/4.1=1 HG LEU 84 - HA GLU 41 lone 3 76 - 4 - 701/3.6=1 QE MET 83 - HA GLU 41 lone 3 78 - 4 - HB3 ARG 124 - HA GLU 41 lone 2 100 - 2 - HB3 ARG 124 - HA GLU 341 lone 2 100 - 2 - HG3 PRO 112 - HA GLU 341 lone 2 68 - 3 - HG3 PRO 112 - HA GLU 41 lone 2 68 - 3 - QB ARG 48 - HA GLU 341 lone 2 95 - 2 - QB ARG 48 - HA GLU 41 lone 2 95 - 2 - HG2 ARG 78 - HA GLU 341 lone 1 65 - 2 - HG2 ARG 78 - HA GLU 41 lone 1 65 - 2 - HG2 ARG 123 - HA GLU 341 lone 0 68 - 1 - HG2 ARG 123 - HA GLU 41 lone 0 68 - 1 - Peak 22 from c13no.peaks (2.32, 4.47, 58.24 ppm; 4.16 A): 2 out of 14 assignments used, quality = 1.00: * HG2 GLU 41 + HA GLU 41 OK 100 100 - 100 - 4.0=100 HG2 GLU 41 + HA GLU 341 OK 62 100 - 62 - 1.8/1308=12, 1573=10, 3.0/23=10, 3.0/21=8...(16) HB2 PRO 126 - HA GLU 341 OK 18 100 - 18 - 26/3.0=2, 3152/3.0=2, 2.2/20=2, 30/3.0=2...(6) HB2 PRO 126 - HA GLU 41 OK 18 100 - 18 - 26/3.0=2, 3152/3.0=2, 2.2/20=2, 30/3.0=2...(6) HB2 LEU 87 - HA GLU 341 lone 10 97 - 10 - 26/3.0=1, 30/3.0=1, 3.0/21=1 HB2 LEU 87 - HA GLU 41 lone 10 97 - 10 - 26/3.0=1, 30/3.0=1, 3.0/21=1 QG GLU 99 - HA GLU 341 lone 8 78 - 10 - 26/3.0=2, 2.1/20=2 QG GLU 99 - HA GLU 41 lone 8 78 - 10 - 26/3.0=2, 2.1/20=2 QG GLU 125 - HA GLU 341 lone 7 96 - 7 - QG GLU 125 - HA GLU 41 lone 7 96 - 7 - QB GLN 107 - HA GLU 341 lone 6 89 - 7 - QB GLN 107 - HA GLU 41 lone 6 89 - 6 - HB VAL 88 - HA GLU 341 lone 4 99 - 4 - HB VAL 88 - HA GLU 41 lone 4 99 - 4 - Peak 23 from c13no.peaks (4.47, 2.05, 29.39 ppm; 3.90 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 41 + HB2 GLU 41 OK 100 100 - 100 - 3.0=100 HA GLU 41 + HB2 GLU 341 OK 64 100 - 65 - 20=11, 21/1.8=9, 1308/3.0=9, 3.0/25=8...(22) HA PRO 109 - HB2 GLU 341 OK 11 100 - 11 - 27/1.8=2, 118/4.0=1, ~3687=1, 1573/3.0=1...(6) HA PRO 109 - HB2 GLU 41 OK 11 100 - 11 - 27/1.8=2, 118/4.0=1, ~3687=1, 1573/3.0=1...(6) HA PRO 126 - HB2 GLU 341 poor 8 60 - 13 - 2.3/26=2, ~3690=1, 27/1.8=1, ~30=1 HA PRO 126 - HB2 GLU 41 poor 8 60 - 13 - 2.3/26=2, ~3690=1, 27/1.8=1, ~30=1 HA LEU 87 - HB2 GLU 341 lone 5 60 - 8 - 3.0/26=1 HA LEU 87 - HB2 GLU 41 lone 5 60 - 8 - 3.0/26=1 HA SER 79 - HB2 GLU 341 lone 2 81 - 2 - HA SER 79 - HB2 GLU 41 lone 1 81 - 2 - HB2 SER 79 - HB2 GLU 341 lone 1 81 - 2 - HB2 SER 79 - HB2 GLU 41 lone 1 81 - 2 - 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 26 assignments used, quality = 1.00: * HB3 GLU 41 + HB2 GLU 41 OK 100 100 - 100 - 1.8=100 HB3 GLU 41 - HB2 GLU 341 OK 44 100 - 45 - 28=8, 3.0/26=5, 3.0/23=5, 21/3.0=4...(21) HB ILE 100 - HB2 GLU 341 lone 8 85 - 10 - 7.4/2936=2 HB ILE 100 - HB2 GLU 41 lone 8 85 - 10 - 7.4/2936=2 HB3 ARG 74 - HB2 GLU 341 lone 5 100 - 5 - HB3 ARG 74 - HB2 GLU 41 lone 5 100 - 5 - HG LEU 87 - HB2 GLU 341 lone 4 95 - 5 - HG LEU 87 - HB2 GLU 41 lone 4 95 - 5 - HG LEU 86 - HB2 GLU 41 lone 2 97 - 2 - HG LEU 86 - HB2 GLU 341 lone 2 97 - 2 - HB3 GLU 53 - HB2 GLU 341 lone 1 100 - 1 - HB3 GLU 53 - HB2 GLU 41 lone 1 100 - 1 - HG LEU 84 - HB2 GLU 341 lone 1 76 - 2 - HG LEU 84 - HB2 GLU 41 lone 1 76 - 2 - QE MET 83 - HB2 GLU 341 lone 1 78 - 1 - HB3 ARG 124 - HB2 GLU 41 lone 1 100 - 1 - HB3 ARG 124 - HB2 GLU 341 lone 1 100 - 1 - QE MET 83 - HB2 GLU 41 lone 1 78 - 1 - HG3 PRO 112 - HB2 GLU 341 lone 1 68 - 1 - HG3 PRO 112 - HB2 GLU 41 lone 1 68 - 1 - QB ARG 48 - HB2 GLU 341 lone 1 95 - 1 - QB ARG 48 - HB2 GLU 41 lone 1 95 - 1 - HG2 ARG 78 - HB2 GLU 341 lone 1 65 - 1 - HG2 ARG 78 - HB2 GLU 41 lone 0 65 - 1 - HG2 ARG 123 - HB2 GLU 341 lone 0 68 - 0 - HG2 ARG 123 - HB2 GLU 41 lone 0 68 - 0 - Peak 26 from c13no.peaks (2.32, 2.05, 29.39 ppm; 2.59 A): 2 out of 14 assignments used, quality = 0.76: * HG2 GLU 41 + HB2 GLU 41 OK 68 100 - 68 - 3.0=67, 734/4.0=2 HG2 GLU 41 + HB2 GLU 341 OK 25 100 - 26 - 3.0/25=4, 30/1.8=3, 4.0/23=3, 22/3.0=2...(12) QG GLU 99 - HB2 GLU 341 lone 7 78 - 9 - 4.1/2936=4, 3454=2 QG GLU 99 - HB2 GLU 41 lone 7 78 - 9 - 4.1/2936=4, 3454=2 HB2 PRO 126 - HB2 GLU 341 lone 7 100 - 7 - 585=1 HB2 PRO 126 - HB2 GLU 41 lone 7 100 - 7 - 585=1 HB2 LEU 87 - HB2 GLU 341 lone 3 97 - 3 - HB2 LEU 87 - HB2 GLU 41 lone 3 97 - 3 - QG GLU 125 - HB2 GLU 341 lone 2 96 - 3 - QG GLU 125 - HB2 GLU 41 lone 2 96 - 2 - HB VAL 88 - HB2 GLU 341 lone 1 99 - 1 - HB VAL 88 - HB2 GLU 41 lone 1 99 - 1 - QB GLN 107 - HB2 GLU 341 lone 1 89 - 1 - QB GLN 107 - HB2 GLU 41 lone 1 89 - 1 - Peak 27 from c13no.peaks (4.47, 1.80, 29.39 ppm; 3.89 A): 2 out of 24 assignments used, quality = 1.00: * HA GLU 41 + HB3 GLU 41 OK 100 100 - 100 - 3.0=100 HA GLU 41 + HB3 GLU 341 OK 68 100 - 69 - 21=12, 23/1.8=11, 1308/3.0=9, 3.0/25=8...(24) HA PRO 109 - HB3 GLU 341 OK 12 100 - 12 - 23/1.8=2, 2.3/3690=2, 118/4.0=1, ~3687=1...(6) HA PRO 109 - HB3 GLU 41 OK 12 100 - 12 - 23/1.8=2, 2.3/3690=2, 118/4.0=1, ~3687=1...(6) HA PRO 126 - HB3 GLU 341 poor 8 60 - 14 - 2.3/3690=2, 2.3/30=2, ~26=2, 23/1.8=1 HA PRO 126 - HB3 GLU 41 poor 8 60 - 14 - 2.3/3690=2, 2.3/30=2, ~26=1, 23/1.8=1 HA PRO 109 - HB3 ARG 374 lone 8 92 - 9 - 2.3/3690=2, 5.9/2672=2, ~3688=1 HA PRO 109 - HB3 ARG 74 lone 8 92 - 8 - 2.3/3690=2, 5.9/2672=2, ~3688=1 HA GLU 41 - HB3 ARG 374 lone 7 93 - 7 - 21=1 HA GLU 41 - HB3 ARG 74 lone 7 93 - 7 - 21=1 HA LEU 87 - HB3 ARG 374 poor 6 51 - 12 - ~2668=3, ~2658=1, ~2657=1, 3.0/30=1 HA LEU 87 - HB3 GLU 41 lone 6 60 - 10 - HA LEU 87 - HB3 GLU 341 lone 6 60 - 10 - HA LEU 87 - HB3 ARG 74 poor 6 51 - 12 - ~2668=2, ~2658=1, ~2657=1, 3.0/30=1 HA SER 79 - HB3 GLU 341 lone 2 81 - 2 - HA SER 79 - HB3 GLU 41 lone 2 81 - 2 - HA PRO 126 - HB3 ARG 374 lone 2 51 - 3 - HA PRO 126 - HB3 ARG 74 lone 2 51 - 3 - HB2 SER 79 - HB3 GLU 341 lone 2 81 - 2 - HA SER 79 - HB3 ARG 374 lone 2 70 - 2 - HB2 SER 79 - HB3 GLU 41 lone 2 81 - 2 - HA SER 79 - HB3 ARG 74 lone 2 70 - 2 - HB2 SER 79 - HB3 ARG 374 lone 1 70 - 2 - HB2 SER 79 - HB3 ARG 74 lone 1 70 - 2 - Peak 28 from c13no.peaks (2.05, 1.80, 29.39 ppm; 2.97 A): 2 out of 44 assignments used, quality = 1.00: * HB2 GLU 41 + HB3 GLU 41 OK 100 100 - 100 - 1.8=100 HB2 GLU 41 + HB3 GLU 341 OK 48 100 - 48 - 25=11, 23/3.0=5, 26/3.0=5, ~25=4...(21) QB GLU 99 - HB3 GLU 341 OK 11 99 - 11 - ~2936=4 QB GLU 99 - HB3 GLU 41 OK 11 99 - 11 - ~2936=4 QG PRO 126 - HB3 GLU 341 lone 8 90 - 8 - 2.2/3690=1, 2.2/30=1 QG PRO 126 - HB3 GLU 41 lone 8 90 - 8 - 2.2/3690=1, 2.2/30=1 HB2 GLU 41 - HB3 ARG 374 lone 5 93 - 6 - 25=1 HB2 GLU 41 - HB3 ARG 74 lone 5 93 - 5 - 25=1 QB GLU 99 - HB3 ARG 374 lone 5 91 - 5 - QB GLU 99 - HB3 ARG 74 lone 4 91 - 5 - QG PRO 38 - HB3 GLU 341 lone 4 99 - 4 - 1526/5.5=1 QG PRO 38 - HB3 GLU 41 lone 4 99 - 4 - 1526/5.6=1 HB2 GLU 125 - HB3 GLU 341 lone 4 99 - 4 - HB2 GLU 125 - HB3 GLU 41 lone 3 99 - 3 - HG3 GLN 101 - HB3 ARG 374 lone 3 93 - 3 - HB2 GLU 125 - HB3 ARG 374 lone 3 91 - 3 - HG3 GLN 101 - HB3 ARG 74 lone 3 93 - 3 - HB2 GLU 125 - HB3 ARG 74 lone 3 91 - 3 - HG LEU 68 - HB3 GLU 341 lone 2 96 - 3 - HB2 GLN 101 - HB3 ARG 374 lone 2 92 - 2 - HB2 GLN 101 - HB3 GLU 341 lone 2 100 - 2 - HG LEU 68 - HB3 GLU 41 lone 2 96 - 2 - HB2 GLN 101 - HB3 ARG 74 lone 2 92 - 2 - HB3 PRO 97 - HB3 ARG 74 lone 2 78 - 3 - HB3 PRO 97 - HB3 ARG 374 lone 2 78 - 3 - HB2 GLN 101 - HB3 GLU 41 lone 2 100 - 2 - HB3 PRO 97 - HB3 GLU 341 lone 2 89 - 2 - HB3 PRO 97 - HB3 GLU 41 lone 2 89 - 2 - HG3 GLN 101 - HB3 GLU 341 lone 2 100 - 2 - HG3 GLN 101 - HB3 GLU 41 lone 2 100 - 2 - QG PRO 126 - HB3 ARG 374 lone 2 80 - 2 - QG PRO 126 - HB3 ARG 74 lone 2 80 - 2 - HG LEU 68 - HB3 ARG 374 lone 1 86 - 1 - HG LEU 68 - HB3 ARG 74 lone 1 86 - 1 - HB3 PRO 38 - HB3 GLU 341 lone 1 63 - 1 - HB3 PRO 38 - HB3 GLU 41 lone 1 63 - 1 - HB3 PRO 58 - HB3 GLU 341 lone 1 76 - 1 - HB3 PRO 58 - HB3 GLU 41 lone 1 76 - 1 - HB3 PRO 58 - HB3 ARG 374 lone 0 66 - 1 - HB3 PRO 58 - HB3 ARG 74 lone 0 66 - 1 - QG PRO 38 - HB3 ARG 374 lone 0 91 - 0 - QG PRO 38 - HB3 ARG 74 lone 0 91 - 0 - HB3 PRO 38 - HB3 ARG 374 lone 0 54 - 0 - HB3 PRO 38 - HB3 ARG 74 lone 0 54 - 0 - 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): 2 out of 28 assignments used, quality = 1.00: * HG2 GLU 41 + HB3 GLU 41 OK 100 100 - 100 - 3.0=100 HG2 GLU 41 + HB3 GLU 341 OK 49 100 - 49 - 26/1.8=8, 3.0/25=7, 1.8/1571=7, 1573/3.0=5...(18) HB2 PRO 126 - HB3 GLU 341 OK 14 100 - 14 - 26/1.8=2, 1.8/3690=2, 22/3.0=1, 3152/4.0=1 HB2 PRO 126 - HB3 GLU 41 OK 14 100 - 14 - 26/1.8=2, 1.8/3690=2, 22/3.0=1, 2.2/28=1 HB2 LEU 87 - HB3 ARG 374 OK 11 87 - 12 - 2658/3.1=2, 2657/2.5=2, 3130/7.0=1 HB2 LEU 87 - HB3 ARG 74 OK 10 87 - 12 - 2658/3.2=2, 2657/2.5=2, 3130/7.0=1 QB GLN 107 - HB3 ARG 374 OK 10 78 - 13 - 2658/3.1=3, 4.0/2672=2, 2657/2.5=2, ~2674=2 QB GLN 107 - HB3 ARG 74 OK 10 78 - 13 - 2658/3.2=3, 4.0/2672=2, 2657/2.5=2, ~2674=2 HB2 LEU 87 - HB3 GLU 341 lone 9 97 - 9 - 26/1.8=1 HB2 LEU 87 - HB3 GLU 41 lone 9 97 - 9 - 26/1.8=1 QG GLU 99 - HB3 GLU 341 lone 7 78 - 9 - 26/1.8=2, 2.1/28=2 QG GLU 99 - HB3 GLU 41 lone 7 78 - 9 - 26/1.8=2, 2.1/28=2 HG2 GLU 41 - HB3 ARG 374 lone 6 93 - 6 - HG2 GLU 41 - HB3 ARG 74 lone 6 93 - 6 - QG GLU 125 - HB3 GLU 341 lone 5 96 - 5 - QG GLU 125 - HB3 GLU 41 lone 5 96 - 5 - QG GLU 125 - HB3 ARG 374 lone 4 86 - 5 - QG GLU 99 - HB3 ARG 374 lone 4 68 - 6 - 2657/2.5=1 QG GLU 125 - HB3 ARG 74 lone 4 86 - 5 - QG GLU 99 - HB3 ARG 74 lone 4 68 - 6 - 2657/2.5=1 HB VAL 88 - HB3 ARG 374 lone 4 91 - 4 - HB VAL 88 - HB3 ARG 74 lone 4 91 - 4 - HB VAL 88 - HB3 GLU 341 lone 3 99 - 3 - HB VAL 88 - HB3 GLU 41 lone 3 99 - 3 - HB2 PRO 126 - HB3 ARG 374 lone 3 92 - 3 - HB2 PRO 126 - HB3 ARG 74 lone 3 92 - 3 - QB GLN 107 - HB3 GLU 341 lone 2 89 - 3 - QB GLN 107 - HB3 GLU 41 lone 2 89 - 3 - 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 20 assignments used, quality = 1.00: * QB ALA 42 + HA ALA 42 OK 100 100 - 100 - 2.1=100 QB ALA 42 - HA ALA 43 OK 32 96 - 34 - 4.9=17, 698/2.9=9, 2.9/580=3, ~699=2...(8) QB ALA 42 - HA ALA 342 OK 16 100 - 16 - 33=3, 700/2.9=3, 698/3.6=2, 2.9/580=2...(6) QB ALA 42 - HA ALA 343 OK 13 96 - 14 - 33=3, 698/3.0=2, 2.9/580=2, 3.6/699=1 HB3 LEU 118 - HA ALA 343 lone 5 68 - 7 - 698/3.0=2 HB3 LEU 118 - HA ALA 43 lone 5 68 - 7 - 698/2.9=2 HB3 LEU 118 - HA ALA 342 lone 5 76 - 6 - 698/3.6=2, 700/2.9=1 HB3 LEU 118 - HA ALA 42 lone 4 76 - 6 - 698/3.6=2, 700/3.0=1 QB ALA 102 - HA ALA 342 lone 2 100 - 2 - QB ALA 102 - HA ALA 42 lone 2 100 - 2 - QB ALA 55 - HA ALA 342 lone 1 97 - 1 - QB ALA 55 - HA ALA 42 lone 1 97 - 1 - QB ALA 102 - HA ALA 343 lone 1 95 - 1 - QB ALA 102 - HA ALA 43 lone 1 95 - 1 - QB ALA 55 - HA ALA 343 lone 1 91 - 1 - QB ALA 55 - HA ALA 43 lone 1 91 - 1 - ?HB3 LEU 73 - HA ALA 342 lone 0 71 - 0 - ?HB3 LEU 73 - HA ALA 42 lone 0 71 - 0 - ?HB3 LEU 73 - HA ALA 343 lone 0 64 - 0 - ?HB3 LEU 73 - HA ALA 43 lone 0 64 - 0 - Peak 33 from c13no.peaks (4.06, 1.44, 18.36 ppm; 2.57 A): 1 out of 32 assignments used, quality = 1.00: * HA ALA 42 + QB ALA 42 OK 100 100 - 100 - 2.1=100 HA ALA 43 - QB ALA 42 OK 27 96 - 28 - 4.9=14, 2.9/698=7, 580/2.9=3, ~699=2...(8) HA3 GLY 39 - QB ALA 42 OK 15 100 - 15 - 1504=3, 1.8/1510=2, 1501/8.8=2, 2.9/646=2...(6) HA3 GLY 39 - QB ALA 342 OK 14 100 - 15 - 1504=3, 1.8/1510=2, 1501/8.8=2, 2.9/646=2 HA ALA 42 - QB ALA 342 OK 14 100 - 15 - 32=3, 3.0/700=2, 580/2.9=2, 3.6/698=1 HA ALA 43 - QB ALA 342 OK 12 96 - 12 - 32=3, 2.9/698=2, 580/2.9=1, 699/3.6=1 HA3 GLY 39 - QB ALA 102 lone 3 66 - 4 - HA3 GLY 39 - QB ALA 402 lone 3 66 - 4 - HA LEU 68 - QB ALA 342 lone 3 99 - 3 - HA LEU 68 - QB ALA 42 lone 2 99 - 3 - HA LEU 96 - QB ALA 402 lone 2 64 - 3 - HA LEU 96 - QB ALA 102 lone 2 64 - 3 - HA GLU 85 - QB ALA 342 lone 2 93 - 2 - HA GLU 85 - QB ALA 42 lone 2 93 - 2 - HA LEU 96 - QB ALA 342 lone 2 99 - 2 - HA LEU 96 - QB ALA 42 lone 2 99 - 2 - HA ALA 42 - QB ALA 402 lone 1 67 - 2 - HA ALA 42 - QB ALA 102 lone 1 67 - 2 - HA LEU 68 - QB ALA 402 lone 1 64 - 2 - HA LEU 68 - QB ALA 102 lone 1 64 - 2 - HA ALA 43 - QB ALA 402 lone 1 60 - 1 - HA ALA 43 - QB ALA 102 lone 1 60 - 1 - HA GLU 90 - QB ALA 342 lone 0 78 - 1 - HA GLU 90 - QB ALA 42 lone 0 78 - 1 - HA GLU 114 - QB ALA 342 lone 0 63 - 1 - HA GLU 114 - QB ALA 42 lone 0 63 - 0 - HA GLU 85 - QB ALA 402 lone 0 57 - 0 - HA GLU 85 - QB ALA 102 lone 0 57 - 0 - HA GLU 114 - QB ALA 402 lone 0 35 - 1 - HA GLU 114 - QB ALA 102 lone 0 35 - 1 - HA GLU 90 - QB ALA 402 lone 0 45 - 0 - HA GLU 90 - QB ALA 102 lone 0 45 - 0 - 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 32 assignments used, quality = 1.00: * QB ALA 43 + HA ALA 43 OK 100 100 - 100 - 2.1=100 QB ALA 43 - HA ALA 42 OK 43 96 - 45 - 5.0=21, 1654/3.6=9, ~698=5, 1654/3.0=4...(10) QB ALA 43 - HA ALA 343 OK 31 100 - 31 - 37=6, 1655/3.6=4, 697/3.0=3, 2.9/699=2...(12) HG LEU 45 - HA ALA 343 OK 31 99 - 31 - 2.1/1581=7, 3.0/1868=4, 3.0/1583=3, 5.0/1576=3...(13) HG LEU 45 - HA ALA 43 OK 28 99 - 28 - 2.1/1581=7, 3.0/1868=4, 3.0/1583=3, 697/2.9=3...(11) QB ALA 43 - HA ALA 342 OK 22 96 - 23 - 37=4, 697/3.6=3, 1654/2.9=2, 2.9/699=2...(7) HG LEU 45 - HA ALA 42 OK 11 94 - 12 - 2.1/1581=3, 697/3.6=2, 8.9/37=2, 5.0/1576=1...(6) HG LEU 45 - HA ALA 342 OK 10 94 - 11 - 2.1/1581=3, 697/3.6=2, 5.2/1578=1, 3.0/1583=1 QB ALA 95 - HA ALA 343 lone 6 100 - 6 - HG2 LYS 80 - HA ALA 343 lone 6 95 - 6 - ~1626=1 QB ALA 95 - HA ALA 43 lone 5 100 - 5 - HG2 LYS 80 - HA ALA 43 lone 5 95 - 5 - ~1626=1 QG ARG 66 - HA ALA 343 lone 4 87 - 5 - ~1626=2 QG ARG 66 - HA ALA 43 lone 4 87 - 5 - ~1626=2 QG ARG 48 - HA ALA 343 lone 3 98 - 3 - QG ARG 74 - HA ALA 343 lone 3 76 - 4 - QG ARG 48 - HA ALA 43 lone 3 98 - 3 - QG ARG 74 - HA ALA 43 lone 3 76 - 3 - QB ALA 95 - HA ALA 342 lone 2 95 - 2 - QB ALA 95 - HA ALA 42 lone 2 95 - 2 - QG ARG 74 - HA ALA 342 lone 1 68 - 2 - QG ARG 74 - HA ALA 42 lone 1 68 - 2 - QG ARG 48 - HA ALA 42 lone 1 92 - 1 - QG ARG 48 - HA ALA 342 lone 1 92 - 1 - HG2 LYS 80 - HA ALA 42 lone 1 87 - 1 - HG2 LYS 80 - HA ALA 342 lone 1 87 - 1 - QG ARG 66 - HA ALA 42 lone 1 79 - 1 - QG ARG 66 - HA ALA 342 lone 1 79 - 1 - ?HB3 LEU 73 - HA ALA 343 lone 0 47 - 0 - ?HB3 LEU 73 - HA ALA 43 lone 0 47 - 0 - ?HB3 LEU 73 - HA ALA 42 lone 0 41 - 0 - ?HB3 LEU 73 - HA ALA 342 lone 0 41 - 0 - Peak 37 from c13no.peaks (4.05, 1.61, 18.28 ppm; 2.86 A): 1 out of 14 assignments used, quality = 1.00: * HA ALA 43 + QB ALA 43 OK 100 100 - 100 - 2.1=100 HA ALA 42 - QB ALA 43 OK 40 96 - 41 - 5.0=18, 3.6/1654=8, ~698=5, 3.0/1654=4...(10) HA ALA 43 - QB ALA 343 OK 26 100 - 26 - 36=4, 3.6/1655=3, 2.9/697=3, 699/2.9=2...(10) HA ALA 42 - QB ALA 343 OK 19 96 - 20 - 36=3, 3.6/697=3, 3.0/1654=2, 699/2.9=2...(7) HA3 GLY 39 - QB ALA 43 lone 9 92 - 10 - 4.8/1631=3, 1504/4.6=2 HA3 GLY 39 - QB ALA 343 lone 8 92 - 9 - 4.8/1631=2, 1504/4.6=2 HA LEU 68 - QB ALA 343 lone 6 83 - 8 - 3.9/1633=3, 4.3/1528=2 HA LEU 68 - QB ALA 43 lone 6 83 - 8 - 3.9/1633=3, 4.3/1528=2 HA GLU 85 - QB ALA 343 lone 4 68 - 5 - 3.6/1651=1, 2.5/1628=1 HA GLU 85 - QB ALA 43 lone 4 68 - 5 - 3.6/1651=1, 2.5/1628=1 HA LEU 96 - QB ALA 343 lone 3 85 - 3 - HA LEU 96 - QB ALA 43 lone 3 85 - 3 - HA GLU 90 - QB ALA 343 lone 2 97 - 2 - HA GLU 90 - QB ALA 43 lone 2 97 - 2 - 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): 4 out of 20 assignments used, quality = 1.00: * HB3 LEU 45 + HB2 LEU 45 OK 100 100 - 100 - 1.8=100 HG LEU 62 + HB2 LEU 62 OK 92 100 - 92 - 3.0=90, 884/3.8=4, 145/3.0=3, 5.5/899=2...(8) HG LEU 62 + HB2 LEU 362 OK 66 100 - 66 - 2283/1.8=9, 2.1/151=6, 2279/3.1=5, ~770=5...(34) HB3 LEU 45 + HB2 LEU 345 OK 54 100 - 55 - 45=7, 1947/3.1=4, 1942/3.1=4, 47/3.0=4...(25) HB3 LEU 45 - HB2 LEU 362 OK 29 100 - 29 - 45=4, 2263/3.1=2, 2272/3.1=2, ~2286=2...(10) HB3 LEU 45 - HB2 LEU 62 OK 29 100 - 29 - 45=4, 2263/3.1=2, 884/3.8=2, 2272/3.1=2...(10) HG LEU 62 - HB2 LEU 345 OK 24 100 - 24 - 2.1/151=3, 2281=2, 3.0/2286=2, 2.1/780=2...(9) HG LEU 62 - HB2 LEU 45 OK 24 100 - 24 - 2.1/151=3, 2281=2, 3.0/2286=2, 2.1/780=2...(9) QB ALA 115 - HB2 LEU 362 OK 18 91 - 20 - 1678/3.1=3, 1682=2, 2272/3.1=2, ~1288=2...(8) QB ALA 115 - HB2 LEU 62 OK 18 91 - 20 - 1678/3.1=3, 1682=2, 2272/3.1=2, ~1288=2...(8) HB3 LEU 93 - HB2 LEU 345 OK 15 81 - 19 - 3.1/3270=2, 3.1/3266=2, ~3257=1 HB3 LEU 93 - HB2 LEU 45 OK 15 81 - 19 - 3.1/3270=2, 3.1/3266=2, ~3257=1 HB3 LEU 93 - HB2 LEU 362 poor 10 80 - 12 - 3.1/3270=2, 3.1/3266=1 HB3 LEU 93 - HB2 LEU 62 poor 9 80 - 12 - 3.1/3270=1, 3.1/3266=1 QB ALA 115 - HB2 LEU 345 lone 3 92 - 4 - QB ALA 115 - HB2 LEU 45 lone 3 92 - 4 - ?HB3 LEU 73 - HB2 LEU 362 lone 0 77 - 0 - ?HB3 LEU 73 - HB2 LEU 62 lone 0 77 - 0 - ?HB3 LEU 73 - HB2 LEU 345 lone 0 78 - 0 - ?HB3 LEU 73 - HB2 LEU 45 lone 0 78 - 0 - Peak 42 from c13no.peaks (1.61, 1.76, 42.19 ppm; 3.28 A): 2 out of 32 assignments used, quality = 1.00: * HG LEU 45 + HB2 LEU 45 OK 100 100 - 100 - 3.0=100 HG LEU 45 + HB2 LEU 345 OK 62 100 - 62 - 47/1.8=6, 1938/3.1=5, ~1947=5, 3.0/45=5...(30) QB ALA 43 - HB2 LEU 45 OK 43 99 - 43 - 7.6=8, 2.1/1875=5, ~1868=5, 47/1.8=4...(16) QB ALA 43 - HB2 LEU 345 OK 40 99 - 40 - 2.1/1875=5, ~1868=5, 47/1.8=4, 1653/4.6=4...(17) HG LEU 45 - HB2 LEU 362 OK 27 100 - 27 - 3.0/45=3, 2.1/1941=2, 1949/4.0=2, 758/2.9=1...(8) HG LEU 45 - HB2 LEU 62 OK 27 100 - 27 - 3.0/45=3, 1949/3.8=2, 2.1/1941=2, 758/3.0=1...(8) HG2 LYS 80 - HB2 LEU 345 OK 23 99 - 23 - 47/1.8=2, 1.8/2854=2, 3.0/289=2, 3.0/2851=1...(10) HG2 LYS 80 - HB2 LEU 45 OK 22 99 - 22 - 47/1.8=2, 1.8/2854=2, 3.0/289=1, 3.0/2851=1...(10) QG ARG 48 - HB2 LEU 45 lone 9 100 - 9 - 1987/8.6=1 QG ARG 48 - HB2 LEU 345 lone 8 100 - 8 - QB ALA 95 - HB2 LEU 345 lone 8 100 - 8 - 47/1.8=1 QB ALA 95 - HB2 LEU 45 lone 8 100 - 8 - 47/1.8=1 HG2 LYS 80 - HB2 LEU 362 lone 7 99 - 7 - HG2 LYS 80 - HB2 LEU 62 lone 6 99 - 6 - QB ALA 43 - HB2 LEU 362 lone 5 99 - 5 - QB ALA 43 - HB2 LEU 62 lone 5 99 - 5 - QB ALA 95 - HB2 LEU 362 lone 5 100 - 5 - QB ALA 95 - HB2 LEU 62 lone 5 100 - 5 - QG ARG 66 - HB2 LEU 362 lone 4 73 - 6 - QG ARG 66 - HB2 LEU 62 lone 4 73 - 6 - QG ARG 74 - HB2 LEU 345 lone 2 60 - 4 - QG ARG 74 - HB2 LEU 45 lone 2 60 - 4 - QG ARG 66 - HB2 LEU 345 lone 2 73 - 3 - QG ARG 66 - HB2 LEU 45 lone 2 73 - 3 - QG ARG 74 - HB2 LEU 362 lone 2 60 - 3 - QG ARG 74 - HB2 LEU 62 lone 2 60 - 3 - QG ARG 48 - HB2 LEU 362 lone 1 100 - 1 - QG ARG 48 - HB2 LEU 62 lone 1 100 - 1 - ?HB3 LEU 73 - HB2 LEU 345 lone 0 46 - 0 - ?HB3 LEU 73 - HB2 LEU 45 lone 0 46 - 0 - ?HB3 LEU 73 - HB2 LEU 362 lone 0 46 - 0 - ?HB3 LEU 73 - HB2 LEU 62 lone 0 46 - 0 - Peak 45 from c13no.peaks (1.76, 1.39, 42.19 ppm; 2.98 A): 2 out of 30 assignments used, quality = 1.00: * HB2 LEU 45 + HB3 LEU 45 OK 100 100 - 100 - 1.8=100 HB2 LEU 45 + HB3 LEU 345 OK 57 100 - 57 - 41=5, 3.1/1947=5, 3.1/1942=4, 3.0/47=4...(29) HB2 LEU 62 - HB3 LEU 345 OK 31 100 - 31 - 150=3, 3.8/884=2, 3.1/2263=2, 3.1/2272=2...(11) HB2 LEU 62 - HB3 LEU 45 OK 31 100 - 31 - 150=3, 3.1/2263=2, 3.8/884=2, 3.1/2272=2...(11) QD LYS 80 - HB3 LEU 345 OK 15 93 - 16 - 2853/3.1=2, 2.5/47=1 HG LEU 89 - HB3 LEU 345 OK 15 73 - 20 - 2.1/1947=3, 2.1/1946=3, 3181/3.1=2, 3174/3.1=1 QD LYS 80 - HB3 LEU 45 OK 15 93 - 16 - 2853/3.1=2, 2.5/47=1 HG LEU 89 - HB3 LEU 45 OK 15 73 - 20 - 2.1/1947=3, 2.1/1946=2, 3181/3.1=2, 3174/3.1=1 QB LEU 84 - HB3 LEU 345 OK 10 100 - 10 - 319/3.0=1, 2.3/1946=1 QB LEU 84 - HB3 LEU 45 OK 10 100 - 10 - 319/3.0=1 QB ARG 48 - HB3 LEU 345 lone 6 65 - 10 - ~1958=2, ~1954=1, ~748=1 QB ARG 48 - HB3 LEU 45 lone 6 65 - 9 - ~1958=2, ~1954=1, ~748=1 HB2 LEU 86 - HB3 LEU 45 lone 6 98 - 6 - 4.1/1869=1 HB2 LEU 86 - HB3 LEU 345 lone 6 98 - 6 - 4.1/1869=1 QE MET 83 - HB3 LEU 345 lone 4 87 - 5 - QE MET 83 - HB3 LEU 45 lone 4 87 - 5 - HG2 ARG 70 - HB3 LEU 345 lone 4 97 - 4 - HG2 ARG 70 - HB3 LEU 45 lone 4 97 - 4 - HG3 PRO 109 - HB3 LEU 345 lone 2 99 - 2 - HG3 PRO 109 - HB3 LEU 45 lone 2 99 - 2 - HB2 ARG 108 - HB3 LEU 345 lone 1 99 - 1 - HB2 ARG 108 - HB3 LEU 45 lone 1 99 - 1 - HG2 ARG 78 - HB3 LEU 345 lone 1 95 - 1 - HG2 ARG 78 - HB3 LEU 45 lone 1 95 - 1 - HG3 ARG 103 - HB3 LEU 345 lone 1 96 - 1 - HG3 ARG 103 - HB3 LEU 45 lone 1 96 - 1 - HG3 ARG 123 - HB3 LEU 345 lone 0 100 - 0 - HG3 ARG 123 - HB3 LEU 45 lone 0 100 - 0 - ?HB3 LEU 73 - HB3 LEU 345 lone 0 28 - 0 - ?HB3 LEU 73 - HB3 LEU 45 lone 0 28 - 0 - 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): 3 out of 16 assignments used, quality = 1.00: * HG LEU 45 + HB3 LEU 45 OK 100 100 - 100 - 3.0=100 HG LEU 45 + HB3 LEU 345 OK 65 100 - 65 - 2.1/1947=8, 2.1/1942=7, 42/1.8=5, 1938/3.1=5...(34) QB ALA 43 + HB3 LEU 45 OK 46 99 - 46 - 7.6=9, 2.1/1868=7, 1653/4.6=4, 42/1.8=4...(19) QB ALA 43 - HB3 LEU 345 OK 43 99 - 43 - 2.1/1868=8, 1653/4.6=4, ~1875=4, ~1581=4...(20) HG2 LYS 80 - HB3 LEU 345 OK 20 99 - 21 - 42/1.8=2, ~2853=1, 2.5/45=1, ~2854=1...(9) HG2 LYS 80 - HB3 LEU 45 OK 20 99 - 20 - 42/1.8=2, 2.5/45=1, ~2853=1, ~2854=1...(9) QB ALA 95 - HB3 LEU 345 OK 10 100 - 10 - QB ALA 95 - HB3 LEU 45 OK 10 100 - 10 - QG ARG 48 - HB3 LEU 45 lone 9 100 - 10 - 1987/8.6=1 QG ARG 48 - HB3 LEU 345 lone 9 100 - 9 - 1987/8.9=1 QG ARG 66 - HB3 LEU 345 lone 2 73 - 3 - QG ARG 74 - HB3 LEU 345 lone 2 60 - 3 - QG ARG 66 - HB3 LEU 45 lone 2 73 - 3 - QG ARG 74 - HB3 LEU 45 lone 2 60 - 3 - ?HB3 LEU 73 - HB3 LEU 345 lone 0 46 - 0 - ?HB3 LEU 73 - HB3 LEU 45 lone 0 46 - 0 - Peak 50 from c13no.peaks (3.98, 3.98, 60.00 ppm; diagonal): 1 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): 2 out of 52 assignments used, quality = 1.00: * QB ARG 46 + HA ARG 46 OK 100 100 - 100 - 2.5=100 QB ARG 46 + HA ARG 346 OK 67 100 - 67 - 2.1/52=9, 54=9, 1960/2.9=8, 56/3.3=8...(27) HB2 LEU 93 - HA ARG 46 OK 13 99 - 13 - 664/3.0=2, 3.1/3279=1 HB2 LEU 93 - HA ARG 346 OK 13 99 - 13 - 664/2.9=2, 3.1/3279=1 HB3 PRO 112 - HA ARG 346 lone 6 90 - 6 - HB3 PRO 112 - HA ARG 46 lone 5 90 - 6 - HB2 LEU 65 - HA ARG 346 lone 5 78 - 7 - HB2 LEU 65 - HA ARG 46 lone 5 78 - 7 - HG LEU 122 - HA ARG 346 lone 5 97 - 5 - 3988/3.6=1 HG LEU 122 - HA ARG 46 lone 5 97 - 5 - 3988/3.6=1 HB2 ARG 74 - HA ARG 346 lone 5 100 - 5 - ~2668=1 HB2 ARG 74 - HA ARG 46 lone 5 100 - 5 - ~2668=1 HB3 ARG 103 - HA ARG 346 lone 5 99 - 5 - HB3 ARG 103 - HA ARG 46 lone 4 99 - 4 - HB3 PRO 112 - HA GLN 359 lone 4 47 - 8 - HB3 PRO 112 - HA GLN 59 lone 4 47 - 8 - HG LEU 118 - HA ARG 346 lone 3 97 - 3 - 3911/3.6=1 HG LEU 118 - HA ARG 46 lone 3 97 - 3 - 3911/3.6=1 HB3 GLU 113 - HA GLN 359 lone 2 56 - 4 - HB3 GLU 113 - HA GLN 59 lone 2 56 - 4 - HB2 LEU 93 - HA GLN 359 lone 2 56 - 4 - HB2 LEU 93 - HA GLN 59 lone 2 56 - 4 - HB3 GLU 113 - HA ARG 346 lone 2 99 - 2 - HB3 GLU 125 - HA GLN 359 lone 2 53 - 4 - HB3 GLU 113 - HA ARG 46 lone 2 99 - 2 - HB3 GLU 125 - HA GLN 59 lone 2 53 - 3 - HG LEU 118 - HA GLN 59 lone 2 53 - 3 - HG LEU 118 - HA GLN 359 lone 2 53 - 3 - HB3 GLU 81 - HA ARG 346 lone 1 92 - 1 - HB3 GLU 125 - HA ARG 346 lone 1 97 - 1 - HB3 GLU 125 - HA ARG 46 lone 1 97 - 1 - HB3 GLU 81 - HA ARG 46 lone 1 92 - 1 - HB3 GLN 101 - HA GLN 359 lone 1 33 - 3 - HB3 GLN 101 - HA GLN 59 lone 1 33 - 3 - QB ARG 46 - HA GLN 359 lone 1 58 - 2 - QB ARG 46 - HA GLN 59 lone 1 58 - 2 - HG LEU 122 - HA GLN 359 lone 1 53 - 1 - HG LEU 122 - HA GLN 59 lone 1 53 - 1 - HB3 ARG 103 - HA GLN 59 lone 1 55 - 1 - HB3 ARG 103 - HA GLN 359 lone 1 55 - 1 - HB3 GLN 101 - HA ARG 346 lone 0 68 - 1 - HB3 GLN 101 - HA ARG 46 lone 0 68 - 1 - HB2 LEU 65 - HA GLN 359 lone 0 39 - 1 - HB2 ARG 74 - HA GLN 59 lone 0 58 - 1 - HB2 LEU 65 - HA GLN 59 lone 0 39 - 1 - HB2 ARG 74 - HA GLN 359 lone 0 58 - 1 - HB3 GLU 81 - HA GLN 359 lone 0 48 - 1 - HB3 GLU 81 - HA GLN 59 lone 0 48 - 1 - HB2 ARG 124 - HA ARG 46 lone 0 65 - 0 - HB2 ARG 124 - HA ARG 346 lone 0 65 - 0 - HB2 ARG 124 - HA GLN 59 lone 0 31 - 0 - HB2 ARG 124 - HA GLN 359 lone 0 31 - 0 - Peak 52 from c13no.peaks (1.65, 3.98, 60.00 ppm; 3.51 A): 2 out of 20 assignments used, quality = 1.00: * QG ARG 46 + HA ARG 46 OK 100 100 - 100 - 3.3=100 QG ARG 46 + HA ARG 346 OK 71 100 - 71 - 1167=14, 56/2.5=12, 1961/2.9=9, 2.1/51=9...(24) QG ARG 48 - HA ARG 46 OK 13 60 - 22 - 8.2=8, 1987/5.7=2, 678/3.6=2, 56/2.5=2...(8) QG ARG 48 - HA ARG 346 OK 11 60 - 18 - 1987/6.2=2, 678/3.6=2, 1989/6.8=2, 666/2.9=1...(10) HG2 LYS 80 - HA ARG 46 lone 3 71 - 4 - HG2 LYS 80 - HA ARG 346 lone 3 71 - 4 - HB3 MET 83 - HA ARG 346 lone 2 89 - 2 - HB3 MET 83 - HA ARG 46 lone 2 89 - 2 - QG ARG 48 - HA GLN 359 lone 1 28 - 4 - ~1992=2, ~2001=1 QG ARG 48 - HA GLN 59 lone 1 28 - 4 - ~1992=2, ~2001=1 QG ARG 46 - HA GLN 359 lone 1 58 - 1 - QG ARG 46 - HA GLN 59 lone 1 58 - 1 - HB3 MET 83 - HA GLN 359 lone 1 46 - 1 - HB3 MET 83 - HA GLN 59 lone 1 46 - 1 - HG2 LYS 80 - HA GLN 359 lone 1 34 - 2 - HG2 LYS 80 - HA GLN 59 lone 1 34 - 2 - ?HB3 LEU 73 - HA ARG 346 lone 0 42 - 0 - ?HB3 LEU 73 - HA ARG 46 lone 0 42 - 0 - ?HB3 LEU 73 - HA GLN 359 lone 0 19 - 0 - ?HB3 LEU 73 - HA GLN 59 lone 0 19 - 0 - Peak 53 from c13no.peaks (3.25, 3.98, 60.00 ppm; 4.25 A): 3 out of 32 assignments used, quality = 1.00: * QD ARG 46 + HA ARG 46 OK 100 100 - 100 - 4.2=100 QD ARG 46 + HA ARG 346 OK 73 100 - 73 - 2.1/52=15, 1968/3.3=11, 2.1/51=11, 1962/2.9=10...(16) HB2 PHE 47 + HA ARG 46 OK 51 85 - 60 - 5.9=38, 674/3.6=8, ~658=6, ~662=6...(12) HB2 PHE 47 - HA ARG 346 OK 41 85 - 49 - 1971/3.6=8, ~662=5, ~658=5, 1972/6.2=5...(17) HB2 PHE 50 - HA ARG 346 OK 19 100 - 20 - 2.5/83=2, 4.4/84=2, ~277=2, 661/2.9=2...(8) HB2 PHE 50 - HA ARG 46 OK 19 100 - 19 - 2.5/83=2, 4.4/84=2, ~277=2, 661/3.0=1...(7) HD2 ARG 108 - HA ARG 46 OK 11 89 - 12 - 3638=2, 3655/6.7=2, 3657/7.8=1, 1.8/3637=1 HD2 ARG 108 - HA ARG 346 OK 11 89 - 12 - 3638=2, 3655/6.8=2, 3657/8.1=1, 1.8/3637=1 HA LEU 73 - HA ARG 46 lone 8 85 - 10 - 682/5.8=1, 661/3.0=1, ~668=1 HA LEU 73 - HA ARG 346 lone 8 85 - 10 - 661/2.9=1, 682/6.2=1, ~668=1 QD ARG 103 - HA ARG 346 lone 8 97 - 8 - QD ARG 103 - HA ARG 46 lone 8 97 - 8 - HD2 ARG 70 - HA ARG 346 lone 4 68 - 5 - HA LEU 73 - HA GLN 359 lone 4 43 - 8 - ~840=2, ~842=1, ~841=1, 3.0/2197=1 HA LEU 73 - HA GLN 59 lone 4 43 - 8 - ~840=2, ~842=1, ~841=1 HD2 ARG 70 - HA ARG 46 lone 3 68 - 5 - HB2 PHE 50 - HA GLN 59 lone 3 57 - 6 - 2.5/83=2, 4.4/84=1 HB2 PHE 50 - HA GLN 359 lone 3 57 - 6 - 2.5/83=2, 4.4/84=1 HD3 PRO 97 - HA GLN 59 lone 2 44 - 6 - 3379/4.9=1 HD3 PRO 97 - HA GLN 359 lone 2 44 - 6 - ~834=1, 3379/5.0=1 HD3 PRO 97 - HA ARG 346 lone 2 87 - 3 - HD3 PRO 97 - HA ARG 46 lone 2 87 - 3 - HB2 PHE 47 - HA GLN 359 lone 1 43 - 2 - HB2 PHE 47 - HA GLN 59 lone 1 43 - 2 - QD ARG 103 - HA GLN 59 lone 1 53 - 2 - QD ARG 103 - HA GLN 359 lone 1 53 - 2 - QD ARG 46 - HA GLN 359 lone 1 58 - 1 - QD ARG 46 - HA GLN 59 lone 1 58 - 1 - HD2 ARG 70 - HA GLN 359 lone 1 33 - 2 - HD2 ARG 70 - HA GLN 59 lone 0 33 - 2 - HD2 ARG 108 - HA GLN 59 lone 0 46 - 1 - HD2 ARG 108 - HA GLN 359 lone 0 46 - 1 - Peak 54 from c13no.peaks (3.98, 1.92, 30.92 ppm; 3.34 A): 2 out of 60 assignments used, quality = 1.00: * HA ARG 46 + QB ARG 46 OK 100 100 - 100 - 2.5=100 HA ARG 46 + QB ARG 346 OK 71 100 - 72 - 51=11, 52/2.1=10, 3.0/1960=9, 3.3/56=8...(27) HA PHE 92 - QB ARG 346 OK 11 96 - 12 - 659/3.4=1 HA PHE 92 - QB ARG 46 OK 11 96 - 11 - 659/3.3=1 HA GLN 105 - HB3 ARG 103 OK 11 59 - 18 - 8.0=7, 3601/4.8=5, ~1217=3, 460/8.6=2 HA ILE 100 - HB3 ARG 403 poor 7 29 - 26 - ~3568=2, 3548/3.0=2, 3549/3.0=2, 3551/3.3=2...(11) HA ILE 100 - HB3 ARG 103 poor 7 29 - 25 - ~3568=2, 3548/3.0=2, 3551/3.3=2, 3549/3.0=2...(11) QA GLY 121 - QB ARG 346 lone 6 100 - 6 - 3982/4.0=1 HA GLN 105 - HB3 ARG 403 poor 6 59 - 11 - 3601/5.1=3, ~1217=2, 3602/7.1=1 QA GLY 121 - QB ARG 46 lone 6 100 - 6 - HA PRO 112 - QB ARG 346 lone 5 100 - 5 - HA PRO 112 - QB ARG 46 lone 5 100 - 5 - QA GLY 121 - HB3 ARG 403 lone 5 61 - 8 - 2.5/1324=1 QA GLY 121 - HB3 ARG 103 lone 5 61 - 8 - 2.5/1324=1 HA GLN 91 - QB ARG 346 lone 4 97 - 5 - HA GLN 91 - QB ARG 46 lone 4 97 - 4 - HD2 PRO 75 - QB ARG 346 lone 3 85 - 4 - HA ARG 46 - HB3 ARG 403 lone 3 62 - 5 - HA ARG 46 - HB3 ARG 103 lone 3 62 - 5 - HD2 PRO 75 - QB ARG 46 lone 3 85 - 4 - HA GLN 71 - HB3 ARG 403 lone 3 62 - 5 - HA GLN 71 - HB3 ARG 103 lone 3 62 - 5 - HA PRO 112 - HB3 ARG 403 lone 3 62 - 5 - HA PHE 92 - HB3 ARG 103 lone 3 55 - 5 - 3231/4.8=2 HA PRO 112 - HB3 ARG 103 lone 3 62 - 4 - HA PHE 92 - HB3 ARG 403 lone 3 55 - 5 - 3231/5.1=2 HA GLN 71 - QB ARG 346 lone 2 100 - 2 - HA GLN 71 - QB ARG 46 lone 2 100 - 2 - HB3 SER 79 - QB ARG 346 lone 2 90 - 2 - HB3 SER 79 - QB ARG 46 lone 2 90 - 2 - QA GLY 106 - HB3 ARG 103 lone 2 30 - 6 - 3983/4.3=1, ~530=1 HA GLN 105 - QB ARG 346 lone 2 99 - 2 - HA GLN 105 - QB ARG 46 lone 2 99 - 2 - HB3 SER 111 - QB ARG 346 lone 2 95 - 2 - HB3 SER 111 - QB ARG 46 lone 2 95 - 2 - HD2 PRO 75 - HB3 ARG 403 lone 2 46 - 3 - HD2 PRO 75 - HB3 ARG 103 lone 2 46 - 3 - HA GLN 59 - QB ARG 346 lone 2 71 - 2 - HA GLN 59 - QB ARG 46 lone 1 71 - 2 - QA GLY 106 - HB3 ARG 403 lone 1 30 - 5 - HA GLN 91 - HB3 ARG 403 lone 1 56 - 2 - HA GLN 91 - HB3 ARG 103 lone 1 56 - 2 - HA ILE 100 - QB ARG 346 lone 1 57 - 2 - HA ILE 100 - QB ARG 46 lone 1 57 - 2 - HB3 SER 111 - HB3 ARG 403 lone 1 54 - 2 - HB3 SER 111 - HB3 ARG 103 lone 1 54 - 2 - HA GLN 82 - QB ARG 346 lone 1 63 - 2 - HA GLN 82 - QB ARG 46 lone 1 63 - 2 - QA GLY 127 - QB ARG 346 lone 1 95 - 1 - QA GLY 127 - QB ARG 46 lone 1 95 - 1 - QA GLY 106 - QB ARG 46 lone 1 60 - 1 - QA GLY 106 - QB ARG 346 lone 1 60 - 1 - HA GLN 59 - HB3 ARG 103 lone 1 37 - 2 - HA GLN 59 - HB3 ARG 403 lone 1 37 - 2 - HB3 SER 79 - HB3 ARG 103 lone 0 50 - 1 - HB3 SER 79 - HB3 ARG 403 lone 0 50 - 1 - QA GLY 127 - HB3 ARG 103 lone 0 54 - 0 - QA GLY 127 - HB3 ARG 403 lone 0 54 - 0 - HA GLN 82 - HB3 ARG 103 lone 0 32 - 1 - HA GLN 82 - HB3 ARG 403 lone 0 32 - 1 - 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): 2 out of 20 assignments used, quality = 1.00: * QG ARG 46 + QB ARG 46 OK 100 100 - 100 - 2.1=100 QG ARG 46 + QB ARG 346 OK 67 100 - 67 - 1965=13, 1968/2.2=9, 52/2.5=8, 1961/3.4=6...(28) QG ARG 48 - QB ARG 46 poor 10 60 - 16 - 7.8=6, 6.5/677=2, 1987/5.9=2, 52/2.5=1 QG ARG 48 - QB ARG 346 poor 8 60 - 14 - 8.7/1965=2, 1989/5.9=2, 1987/5.9=1, 52/2.5=1...(7) QG ARG 46 - HB3 ARG 403 lone 3 62 - 5 - QG ARG 46 - HB3 ARG 103 lone 3 62 - 5 - HG2 LYS 80 - QB ARG 346 lone 2 71 - 3 - HG2 LYS 80 - QB ARG 46 lone 2 71 - 3 - HB3 MET 83 - QB ARG 346 lone 2 89 - 2 - HB3 MET 83 - QB ARG 46 lone 2 89 - 2 - QG ARG 48 - HB3 ARG 403 lone 0 30 - 1 - QG ARG 48 - HB3 ARG 103 lone 0 30 - 1 - HB3 MET 83 - HB3 ARG 103 lone 0 49 - 0 - HB3 MET 83 - HB3 ARG 403 lone 0 49 - 0 - HG2 LYS 80 - HB3 ARG 403 lone 0 37 - 0 - HG2 LYS 80 - HB3 ARG 103 lone 0 37 - 0 - ?HB3 LEU 73 - QB ARG 346 lone 0 42 - 0 - ?HB3 LEU 73 - QB ARG 46 lone 0 42 - 0 - ?HB3 LEU 73 - HB3 ARG 403 lone 0 20 - 0 - ?HB3 LEU 73 - HB3 ARG 103 lone 0 20 - 0 - Peak 57 from c13no.peaks (3.25, 1.92, 30.92 ppm; 3.38 A): 3 out of 32 assignments used, quality = 1.00: * QD ARG 46 + QB ARG 46 OK 100 100 - 100 - 2.1=100 QD ARG 46 + QB ARG 346 OK 68 100 - 69 - 2.1/56=12, 1968/2.1=11, 1967=7, ~56=6...(23) QD ARG 103 + HB3 ARG 103 OK 57 57 - 100 - 3.3=100 HB2 PHE 47 - QB ARG 46 OK 32 85 - 38 - 6.3=15, 4.0/677=6, ~662=3, ~658=3...(13) HB2 PHE 47 - QB ARG 346 OK 30 85 - 35 - 1971/4.0=4, 4.0/677=3, 1972/5.9=3, ~662=3...(18) QD ARG 103 - HB3 ARG 403 OK 20 57 - 36 - 449/1.8=5, 3552/3.0=4, 4.0/444=3, 3550/3.0=3...(16) HB2 PHE 50 - QB ARG 346 OK 13 100 - 13 - 2.5/277=2, 53/2.5=1, 1964/2.1=1, ~83=1 HB2 PHE 50 - QB ARG 46 OK 13 100 - 13 - 2.5/277=2, 53/2.5=1 HD2 ARG 108 - QB ARG 346 lone 7 89 - 7 - 3655/5.9=1, 3638/2.5=1 HD2 ARG 108 - QB ARG 46 lone 7 89 - 7 - 3638/2.5=1, 3655/6.3=1 QD ARG 103 - QB ARG 346 lone 6 97 - 6 - QD ARG 103 - QB ARG 46 lone 6 97 - 6 - HA LEU 73 - QB ARG 346 lone 6 85 - 7 - HA LEU 73 - QB ARG 46 lone 6 85 - 7 - HA LEU 73 - HB3 ARG 403 lone 5 46 - 10 - 449/1.8=2 HA LEU 73 - HB3 ARG 103 lone 5 46 - 10 - 449/1.8=2 HD3 PRO 97 - HB3 ARG 403 lone 4 47 - 9 - 449/1.8=1 QD ARG 46 - HB3 ARG 403 lone 4 62 - 6 - HD3 PRO 97 - HB3 ARG 103 lone 4 47 - 8 - 449/1.8=1 QD ARG 46 - HB3 ARG 103 lone 4 62 - 6 - HD2 ARG 70 - HB3 ARG 403 lone 2 35 - 7 - 449/1.8=1 HD2 ARG 70 - HB3 ARG 103 lone 2 35 - 7 - 449/1.8=1 HD2 ARG 70 - QB ARG 346 lone 2 68 - 3 - HD3 PRO 97 - QB ARG 346 lone 2 87 - 3 - HD3 PRO 97 - QB ARG 46 lone 2 87 - 2 - HD2 ARG 108 - HB3 ARG 403 lone 2 49 - 4 - HD2 ARG 70 - QB ARG 46 lone 2 68 - 3 - HD2 ARG 108 - HB3 ARG 103 lone 2 49 - 4 - HB2 PHE 50 - HB3 ARG 403 lone 2 61 - 3 - HB2 PHE 50 - HB3 ARG 103 lone 2 61 - 3 - HB2 PHE 47 - HB3 ARG 403 lone 1 46 - 3 - HB2 PHE 47 - HB3 ARG 103 lone 1 46 - 3 - 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): 4 out of 10 assignments used, quality = 1.00: * HB2 PHE 47 + HA PHE 47 OK 100 100 - 100 - 3.0=100 HB2 PHE 47 + HA PHE 347 OK 93 100 - 93 - 2.4/1973=19, 1971/2.9=16, 61=16, 1972/3.7=15...(29) QD ARG 46 + HA PHE 47 OK 61 85 - 72 - 6.9=47, 5.2/658=11, ~677=11, 7.6/101=8...(13) QD ARG 46 + HA PHE 347 OK 50 85 - 59 - 5.2/658=10, 5.5/133=9, 1968/5.9=8, ~677=7...(18) HB2 PHE 50 - HA PHE 347 OK 28 93 - 30 - 2026/6.8=6, 742/3.6=3, 2013/1975=2, ~273=2...(13) HB2 PHE 50 - HA PHE 47 OK 27 93 - 29 - 2026/6.9=6, 2013/1975=2, 742/3.6=2, ~273=2...(13) HD2 ARG 108 - HA PHE 47 OK 24 100 - 24 - 3655/3.6=7, 3657/5.6=5, 297/3.7=2, 674/3.0=2...(8) HD2 ARG 108 - HA PHE 347 OK 24 100 - 24 - 3655/3.6=7, 3657/5.6=5, 297/3.7=2, 674/2.9=2...(7) QD ARG 103 - HA PHE 347 lone 3 60 - 5 - QD ARG 103 - HA PHE 47 lone 3 60 - 5 - Peak 60 from c13no.peaks (3.04, 4.43, 60.22 ppm; 4.88 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 47 + HA PHE 47 OK 100 100 - 100 - 3.0=100 HB3 PHE 47 + HA PHE 347 OK 89 100 - 89 - 2.4/1973=17, 64=14, 1970/2.9=13, 1.8/61=12...(29) HD3 ARG 66 - HA PHE 347 OK 30 100 - 30 - 2.5/1974=8, 298/3.7=4, 8.4/2379=4, 63/3.0=3...(10) HD3 ARG 66 - HA PHE 47 OK 30 100 - 30 - 2.5/1974=8, 298/3.7=4, 8.4/2379=4, 63/3.0=3...(10) HB3 PHE 92 - HA PHE 347 OK 16 90 - 18 - 675/2.9=2, 64=2, 298/3.7=2, 308/5.6=2...(8) HB3 PHE 92 - HA PHE 47 OK 16 90 - 17 - 675/3.0=2, 64=2, 298/3.7=2, 308/5.6=2...(8) HD2 ARG 78 - HA PHE 347 OK 11 63 - 17 - ~1976=5, ~676=2, 743/3.6=2, 298/3.7=2...(6) HD2 ARG 78 - HA PHE 47 OK 11 63 - 17 - ~1976=5, ~676=2, 743/3.6=2, 298/3.7=1...(6) Peak 61 from c13no.peaks (4.43, 3.27, 39.68 ppm; 4.96 A): 2 out of 12 assignments used, quality = 1.00: * HA PHE 47 + HB2 PHE 47 OK 100 100 - 100 - 3.0=100 HA PHE 47 + HB2 PHE 347 OK 90 100 - 90 - 1973/2.5=17, 3.0/1971=14, 3.7/1972=13, 60/1.8=12...(30) HA VAL 77 - HB2 PHE 347 OK 19 100 - 19 - 3.2/1734=4, 7.8/1976=2, ~2761=2, 64/1.8=2...(6) HA VAL 77 - HB2 PHE 47 OK 19 100 - 19 - 3.2/1734=4, 7.8/1976=2, ~2761=2, 101/2.4=2...(6) HA SER 79 - HB2 PHE 347 poor 10 90 - 11 - 8.3/1976=2, 7.9/1734=1, 101/2.5=1 HA SER 79 - HB2 PHE 47 poor 10 90 - 11 - 8.3/1976=2, 7.9/1734=1, 101/2.4=1 HB2 SER 79 - HB2 PHE 347 lone 8 90 - 9 - 8.9/1976=2, 8.3/1734=1 HB2 SER 79 - HB2 PHE 47 lone 8 90 - 9 - 8.9/1976=2, 8.3/1734=1 HA PRO 126 - HB2 PHE 347 lone 6 99 - 6 - 4.8/1459=3 HA PRO 126 - HB2 PHE 47 lone 6 99 - 6 - 4.8/1459=3 HA2 GLY 57 - HB2 PHE 347 lone 4 99 - 4 - HA2 GLY 57 - HB2 PHE 47 lone 4 99 - 4 - Peak 62 from c13no.peaks (3.27, 3.27, 39.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PHE 47 + HB2 PHE 47 OK 100 100 - 100 Peak 63 from c13no.peaks (3.04, 3.27, 39.68 ppm; 5.04 A): 2 out of 8 assignments used, quality = 1.00: * HB3 PHE 47 + HB2 PHE 47 OK 100 100 - 100 - 1.8=100 HB3 PHE 47 + HB2 PHE 347 OK 91 100 - 91 - 2.4/1972=17, 1969/2.5=15, 4.0/1971=12, ~1972=12...(28) HD3 ARG 66 - HB2 PHE 347 OK 35 100 - 35 - ~307=9, 298/2.5=5, ~1974=5, 60/3.0=3...(11) HD3 ARG 66 - HB2 PHE 47 OK 34 100 - 35 - ~307=9, 298/2.4=5, ~1974=5, ~2415=3...(11) HB3 PHE 92 - HB2 PHE 347 OK 16 90 - 17 - 308/4.4=2, 298/2.5=2, 675/4.0=2, 60/3.0=2...(7) HB3 PHE 92 - HB2 PHE 47 OK 15 90 - 16 - 308/4.4=2, 298/2.4=2, 675/4.0=2, 60/3.0=2...(7) HD2 ARG 78 - HB2 PHE 347 OK 14 63 - 23 - 1.8/1976=8, ~299=4, 298/2.5=2, 743/4.7=2...(7) HD2 ARG 78 - HB2 PHE 47 OK 14 63 - 22 - 1.8/1976=8, ~299=4, 298/2.4=2, 743/4.6=2...(7) Peak 64 from c13no.peaks (4.43, 3.04, 39.68 ppm; 4.74 A): 2 out of 24 assignments used, quality = 1.00: * HA PHE 47 + HB3 PHE 47 OK 100 100 - 100 - 3.0=100 HA PHE 47 + HB3 PHE 347 OK 88 100 - 88 - 1973/2.5=16, 60=13, 3.0/1970=12, 61/1.8=12...(28) HA VAL 77 - HB3 PHE 347 OK 14 100 - 14 - 61/1.8=3, ~1734=2, 101/2.5=2, ~2761=2 HA VAL 77 - HB3 PHE 47 OK 14 100 - 14 - 61/1.8=2, ~1734=2, 101/2.4=2, ~2761=2 HA PHE 47 - HB3 PHE 392 OK 12 67 - 18 - 60=2, 3.0/675=2, 3.7/298=2, 5.6/308=2...(8) HA PHE 47 - HB3 PHE 92 OK 11 67 - 17 - 60=2, 3.0/675=2, 3.7/298=2, 5.6/308=2...(8) HA VAL 77 - HB3 PHE 392 poor 8 66 - 12 - 2771/4.4=5, ~3231=1 HA VAL 77 - HB3 PHE 92 poor 8 66 - 12 - 2771/4.4=5, ~3231=1 HA SER 79 - HB3 PHE 347 lone 7 90 - 8 - 61/1.8=1, 101/2.5=1 HA SER 79 - HB3 PHE 47 lone 7 90 - 7 - 61/1.8=1, 101/2.4=1 HB2 SER 79 - HB3 PHE 347 lone 6 90 - 6 - 61/1.8=1 HB2 SER 79 - HB3 PHE 47 lone 6 90 - 6 - 61/1.8=1 HA SER 79 - HB3 PHE 392 lone 4 54 - 7 - ~325=1, 2843/3.0=1 HA SER 79 - HB3 PHE 92 lone 4 54 - 7 - ~325=1, 2843/3.0=1 HA2 GLY 57 - HB3 PHE 347 lone 4 99 - 4 - HA2 GLY 57 - HB3 PHE 47 lone 4 99 - 4 - HA PRO 126 - HB3 PHE 347 lone 3 99 - 3 - HA PRO 126 - HB3 PHE 47 lone 3 99 - 3 - HA2 GLY 57 - HB3 PHE 392 lone 3 65 - 5 - ~399=2 HA2 GLY 57 - HB3 PHE 92 lone 3 65 - 4 - ~399=2 HB2 SER 79 - HB3 PHE 392 lone 3 54 - 5 - HB2 SER 79 - HB3 PHE 92 lone 3 54 - 5 - HA PRO 126 - HB3 PHE 392 lone 1 63 - 2 - HA PRO 126 - HB3 PHE 92 lone 1 63 - 2 - Peak 65 from c13no.peaks (3.27, 3.04, 39.68 ppm; 4.26 A): 2 out of 20 assignments used, quality = 1.00: * HB2 PHE 47 + HB3 PHE 47 OK 100 100 - 100 - 1.8=100 HB2 PHE 47 + HB3 PHE 347 OK 82 100 - 82 - 1972/2.5=13, 2.4/1969=12, 674/4.0=9, ~1972=9...(25) QD ARG 46 - HB3 PHE 47 OK 32 85 - 38 - 8.1=14, 5.5/675=6, 5.2/662=4, 297/2.4=3...(10) QD ARG 46 - HB3 PHE 347 OK 31 85 - 37 - 5.5/1970=6, 5.2/662=4, 1962/6.8=3, 6.9/60=3...(16) HD2 ARG 108 - HB3 PHE 47 OK 18 100 - 17 - 3657/4.4=4, 3655/4.6=4, 297/2.4=2, 674/4.0=1...(6) HD2 ARG 108 - HB3 PHE 347 OK 17 100 - 17 - 3657/4.4=4, 3655/4.7=4, 297/2.5=2, 674/4.0=1...(6) HB2 PHE 50 - HB3 PHE 347 OK 16 93 - 17 - 2026/8.0=2, ~273=2, 297/2.5=2, 742/4.7=2...(7) HB2 PHE 50 - HB3 PHE 47 OK 16 93 - 17 - 2026/7.9=3, ~273=2, 297/2.4=2, ~83=2...(6) HB2 PHE 47 - HB3 PHE 392 poor 9 67 - 13 - 2.4/298=2, 4.4/308=2, 4.0/675=2, 63=1 HB2 PHE 47 - HB3 PHE 92 poor 8 67 - 12 - 2.4/298=2, 4.4/308=2, 4.0/675=1, 63=1 HB2 PHE 50 - HB3 PHE 392 poor 7 57 - 12 - ~3240=7, 2021/2.5=1 HB2 PHE 50 - HB3 PHE 92 poor 7 57 - 12 - ~3240=7, 2021/2.4=1 QD ARG 46 - HB3 PHE 392 lone 5 50 - 9 - 5.2/662=2, ~144=1 QD ARG 46 - HB3 PHE 92 lone 5 50 - 9 - 5.2/662=2, ~144=1 QD ARG 103 - HB3 PHE 347 lone 2 60 - 3 - QD ARG 103 - HB3 PHE 47 lone 2 60 - 3 - HD2 ARG 108 - HB3 PHE 92 lone 2 66 - 3 - HD2 ARG 108 - HB3 PHE 392 lone 2 66 - 2 - QD ARG 103 - HB3 PHE 392 lone 1 33 - 3 - QD ARG 103 - HB3 PHE 92 lone 1 33 - 2 - 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): 2 out of 12 assignments used, quality = 1.00: * HB2 CYS 49 + HA CYS 49 OK 100 100 - 100 - 3.0=100 HB2 CYS 49 + HA CYS 349 OK 80 100 - 80 - 70=19, 1.8/73=18, 760/3.0=13, 4.1/146=12...(16) HB2 PHE 92 - HA CYS 349 OK 13 81 - 16 - ~2003=3, ~2002=3, ~757=3, ~384=1...(7) HB2 PHE 92 - HA CYS 49 OK 13 81 - 16 - ~2003=3, ~2002=3, ~757=3, ~384=1...(7) HD2 ARG 78 - HA CYS 349 OK 12 87 - 14 - 2813/7.8=4, 760/3.0=2, 773/3.6=2, ~2837=2 HD2 ARG 78 - HA CYS 49 OK 11 87 - 13 - 2813/8.4=3, 760/2.9=2, 773/3.6=2, ~2837=2 HB3 PHE 92 - HA CYS 349 poor 9 57 - 15 - ~2003=3, ~2002=3, ~757=3, ~384=1...(7) HB3 PHE 92 - HA CYS 49 poor 9 57 - 15 - ~2003=3, ~2002=3, ~757=3, ~384=1...(6) HD2 ARG 66 - HA CYS 349 lone 4 99 - 4 - 773/3.6=1 HD2 ARG 66 - HA CYS 49 lone 4 99 - 4 - 773/3.6=1 HE2 LYS 80 - HA CYS 349 lone 3 100 - 3 - HE2 LYS 80 - HA CYS 49 lone 3 100 - 3 - Peak 69 from c13no.peaks (2.88, 4.53, 58.87 ppm; 3.48 A): 2 out of 4 assignments used, quality = 1.00: * HB3 CYS 49 + HA CYS 49 OK 100 100 - 100 - 3.0=100 HB3 CYS 49 + HA CYS 349 OK 59 100 - 59 - 73=13, 1.8/70=12, 761/3.0=9, 72/3.0=7...(15) HB3 HIS 51 - HA CYS 349 OK 27 98 - 28 - 5.3/254=5, 2037/8.9=4, 761/3.0=3, 72/3.0=3...(11) HB3 HIS 51 - HA CYS 49 OK 21 98 - 21 - 5.3/254=5, 2038/5.4=3, 761/2.9=3, 784/6.9=3...(7) Peak 70 from c13no.peaks (4.53, 3.08, 27.44 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 49 + HB2 CYS 49 OK 100 100 - 100 - 3.0=100 HA CYS 49 + HB2 CYS 349 OK 64 100 - 64 - 73/1.8=14, 2.9/760=10, 146/4.0=8, 68=8...(16) HA PRO 38 - HB2 CYS 349 lone 3 99 - 3 - HA PRO 38 - HB2 CYS 49 lone 3 99 - 3 - Peak 71 from c13no.peaks (3.08, 3.08, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 CYS 49 + HB2 CYS 49 OK 100 100 - 100 Peak 72 from c13no.peaks (2.88, 3.08, 27.44 ppm; 3.09 A): 1 out of 4 assignments used, quality = 1.00: * HB3 CYS 49 + HB2 CYS 49 OK 100 100 - 100 - 1.8=100 HB3 CYS 49 - HB2 CYS 349 OK 37 100 - 37 - 3.0/70=7, 73/3.0=7, 761/4.0=5, 4.1/760=4...(10) HB3 HIS 51 - HB2 CYS 349 OK 17 98 - 17 - 69/3.0=3, 5.3/256=2, 761/4.0=2, 2038/6.0=2...(9) HB3 HIS 51 - HB2 CYS 49 OK 13 98 - 14 - 5.3/256=2, 69/3.0=2, 6.9/773=2, 2038/5.9=2...(6) Peak 73 from c13no.peaks (4.53, 2.88, 27.44 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: * HA CYS 49 + HB3 CYS 49 OK 100 100 - 100 - 3.0=100 HA CYS 49 + HB3 CYS 349 OK 69 100 - 70 - 70/1.8=15, 69=14, 2.9/761=12, 146/4.0=9...(15) HA PRO 38 - HB3 CYS 349 lone 3 99 - 3 - HA PRO 38 - HB3 CYS 49 lone 3 99 - 3 - Peak 75 from c13no.peaks (2.88, 2.88, 27.44 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 49 + HB3 CYS 49 OK 100 100 - 100 Peak 76 from c13no.peaks (4.14, 4.14, 60.10 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA PHE 50 + HA PHE 50 OK 100 100 - 100 HA GLU 99 + HA GLU 99 OK 80 80 - 100 Peak 77 from c13no.peaks (3.26, 4.14, 60.10 ppm; 3.93 A): 2 out of 28 assignments used, quality = 1.00: * HB2 PHE 50 + HA PHE 50 OK 100 100 - 100 - 3.0=100 HB2 PHE 50 + HA PHE 350 OK 83 100 - 84 - 772/2.9=12, 79=12, 2.5/81=12, 1.8/78=10...(28) HD3 PRO 97 - HA GLU 399 OK 16 58 - 28 - ~465=2, 3461/5.3=2, 1614/5.7=2, 3381/7.2=2...(14) QD ARG 103 - HA GLU 399 OK 12 74 - 17 - 1963/3.6=3, 3551/5.3=3, 7.7/2033=2, 3546/5.7=1...(6) HD3 PRO 97 - HA GLU 99 OK 12 58 - 21 - ~465=2, 3461/5.4=2, 3378/6.5=2, 1614/6.1=2...(11) HB2 PHE 47 - HA PHE 350 OK 12 93 - 13 - 772/2.9=2, 7.9/756=2, 273/3.7=2, 83/3.0=2 HB2 PHE 47 - HA PHE 50 OK 12 93 - 13 - 772/3.0=2, 7.9/756=2, 83/3.0=2, 273/3.7=1 QD ARG 103 - HA GLU 99 OK 12 74 - 16 - 1963/3.6=3, 3551/5.4=3, 7.7/2033=2, 3552/5.3=1...(6) HA LEU 73 - HA PHE 350 poor 10 73 - 13 - ~778=2, ~2013=2, ~2009=2, 83/3.0=1 HA LEU 73 - HA PHE 50 poor 10 73 - 13 - ~778=2, ~2013=2, ~2009=2, 83/3.0=1 HD3 PRO 97 - HA PHE 350 poor 9 76 - 12 - 5.9/1717=2, 3421/8.7=2, 3382/7.5=2, 781/3.6=2 HD3 PRO 97 - HA PHE 50 poor 9 76 - 11 - 5.9/1717=2, 3421/8.3=2, 781/3.6=1, 3382/7.9=1 HB2 PHE 50 - HA GLU 399 lone 8 86 - 9 - 79=1, 1.8/82=1 HB2 PHE 50 - HA GLU 99 lone 7 86 - 8 - 79=1 QD ARG 46 - HA PHE 350 lone 6 100 - 6 - QD ARG 46 - HA PHE 50 lone 6 100 - 6 - HA LEU 73 - HA GLU 399 lone 4 56 - 7 - 3461/5.3=1, 1853/3.6=1 HA LEU 73 - HA GLU 99 lone 4 56 - 7 - 3461/5.4=1, 1853/3.6=1 HD2 ARG 108 - HA GLU 399 lone 4 78 - 5 - 3657/3.6=2 HD2 ARG 108 - HA GLU 99 lone 4 78 - 5 - 3657/3.6=2 HD2 ARG 108 - HA PHE 50 lone 4 96 - 4 - HD2 ARG 108 - HA PHE 350 lone 4 96 - 4 - QD ARG 103 - HA PHE 350 lone 3 92 - 3 - QD ARG 103 - HA PHE 50 lone 3 92 - 3 - QD ARG 46 - HA GLU 99 lone 1 84 - 2 - QD ARG 46 - HA GLU 399 lone 1 84 - 2 - HB2 PHE 47 - HA GLU 399 lone 1 75 - 1 - HB2 PHE 47 - HA GLU 99 lone 1 75 - 1 - Peak 78 from c13no.peaks (2.61, 4.14, 60.10 ppm; 4.15 A): 2 out of 20 assignments used, quality = 1.00: * HB3 PHE 50 + HA PHE 50 OK 100 100 - 100 - 3.0=100 HB3 PHE 50 + HA PHE 350 OK 86 100 - 86 - 775/2.9=14, 82=13, 2.5/81=12, 81/3.0=11...(28) HD3 ARG 44 - HA PHE 350 OK 28 99 - 28 - 81/3.0=4, 3.0/2035=3, 775/2.9=3, ~2011=3...(13) HD3 ARG 44 - HA PHE 50 OK 27 99 - 27 - 81/3.0=4, 3.0/2035=3, 775/3.0=3, ~2011=3...(13) HB3 PHE 50 - HA GLU 399 lone 8 86 - 10 - 82=2, 1.8/79=1 HB3 PHE 50 - HA GLU 99 lone 8 86 - 9 - 82=1, 1.8/79=1 HB2 CYS 69 - HA PHE 350 lone 6 95 - 6 - 81/3.0=1 HB2 CYS 69 - HA PHE 50 lone 6 95 - 6 - 81/3.0=1 HG2 MET 83 - HA PHE 350 lone 3 85 - 3 - HG2 MET 83 - HA PHE 50 lone 3 85 - 3 - HB2 CYS 69 - HA GLU 399 lone 2 77 - 2 - HB2 CYS 69 - HA GLU 99 lone 2 77 - 2 - HD3 ARG 44 - HA GLU 399 lone 1 84 - 2 - HD3 ARG 44 - HA GLU 99 lone 1 84 - 1 - HB3 ASP 37 - HA PHE 350 lone 1 71 - 2 - HB3 ASP 37 - HA PHE 50 lone 1 71 - 2 - HB3 ASP 37 - HA GLU 99 lone 1 54 - 2 - HB3 ASP 37 - HA GLU 399 lone 1 54 - 2 - HG2 MET 83 - HA GLU 99 lone 1 67 - 1 - HG2 MET 83 - HA GLU 399 lone 1 67 - 1 - Peak 79 from c13no.peaks (4.14, 3.26, 40.84 ppm; 4.14 A): 2 out of 14 assignments used, quality = 1.00: * HA PHE 50 + HB2 PHE 50 OK 100 100 - 100 - 3.0=100 HA PHE 50 + HB2 PHE 350 OK 87 100 - 87 - 3.0/772=13, 81/2.4=12, 77=12, 78/1.8=11...(29) HA GLN 64 - HB2 PHE 350 OK 20 81 - 25 - 6.1/2014=4, 81/2.4=3, 82/1.8=3, ~275=2...(12) HA GLN 64 - HB2 PHE 50 OK 19 81 - 24 - 6.1/2014=4, 81/2.5=3, 82/1.8=2, ~275=2...(9) HA ARG 74 - HB2 PHE 350 OK 11 98 - 11 - 6.4/2013=2, 82/1.8=1, 81/2.4=1 HA ARG 74 - HB2 PHE 50 OK 10 98 - 11 - 6.4/2013=2, 82/1.8=1, 81/2.5=1 HA ALA 102 - HB2 PHE 350 OK 10 98 - 10 - 81/2.4=1, 1591/4.4=1, 82/1.8=1 HA GLU 99 - HB2 PHE 350 OK 10 97 - 10 - 82/1.8=1, 77=1 HA ALA 102 - HB2 PHE 50 lone 9 98 - 9 - 81/2.5=1, 1591/4.4=1, 82/1.8=1 HD2 PRO 112 - HB2 PHE 350 lone 9 99 - 9 - 81/2.4=1, 82/1.8=1 HA GLU 99 - HB2 PHE 50 lone 9 97 - 9 - 82/1.8=1, 77=1 HD2 PRO 112 - HB2 PHE 50 lone 9 99 - 9 - 81/2.5=1, 82/1.8=1 HA PRO 98 - HB2 PHE 350 lone 5 83 - 6 - HA PRO 98 - HB2 PHE 50 lone 5 83 - 5 - 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): 2 out of 10 assignments used, quality = 1.00: * HB3 PHE 50 + HB2 PHE 50 OK 100 100 - 100 - 1.8=100 HB3 PHE 50 + HB2 PHE 350 OK 78 100 - 78 - 83=15, 2019/2.4=10, 2.5/2022=10, 775/4.1=7...(24) HD3 ARG 44 - HB2 PHE 350 OK 26 99 - 26 - 3.0/2014=4, ~2011=3, 274/2.4=2, 78/3.0=2...(14) HD3 ARG 44 - HB2 PHE 50 OK 25 99 - 25 - 3.0/2014=4, ~2011=2, 274/2.5=2, 78/3.0=2...(13) HB2 CYS 69 - HB2 PHE 350 lone 7 95 - 8 - 7.1/2013=2 HB2 CYS 69 - HB2 PHE 50 lone 7 95 - 8 - 7.1/2013=2 HG2 MET 83 - HB2 PHE 350 lone 3 85 - 4 - HG2 MET 83 - HB2 PHE 50 lone 3 85 - 3 - HB3 ASP 37 - HB2 PHE 350 lone 1 71 - 1 - HB3 ASP 37 - HB2 PHE 50 lone 1 71 - 1 - Peak 82 from c13no.peaks (4.14, 2.61, 40.84 ppm; 4.22 A): 2 out of 14 assignments used, quality = 1.00: * HA PHE 50 + HB3 PHE 50 OK 100 100 - 100 - 3.0=100 HA PHE 50 + HB3 PHE 350 OK 88 100 - 88 - 78=15, 3.0/775=14, 81/2.4=13, 3.0/81=11...(29) HA GLN 64 - HB3 PHE 350 OK 23 81 - 28 - 6.1/2011=4, 81/2.4=4, 6.1/2010=3, ~275=3...(13) HA GLN 64 - HB3 PHE 50 OK 21 81 - 27 - 6.1/2011=4, 81/2.5=4, 6.1/2010=3, ~275=3...(10) HA ARG 74 - HB3 PHE 350 OK 11 98 - 11 - 6.4/2009=2, 79/1.8=1, 81/2.4=1 HA ARG 74 - HB3 PHE 50 OK 10 98 - 11 - 6.4/2009=2, 79/1.8=1, 81/2.5=1 HA GLU 99 - HB3 PHE 350 poor 10 97 - 10 - 78=1, 79/1.8=1 HA ALA 102 - HB3 PHE 350 lone 10 98 - 10 - 81/2.4=1, 1591/4.4=1, 79/1.8=1 HD2 PRO 112 - HB3 PHE 350 lone 9 99 - 10 - 79/1.8=1, 81/2.4=1 HA ALA 102 - HB3 PHE 50 lone 9 98 - 9 - 81/2.5=1, 1591/4.4=1, 79/1.8=1 HA GLU 99 - HB3 PHE 50 lone 9 97 - 9 - 78=1, 79/1.8=1 HD2 PRO 112 - HB3 PHE 50 lone 9 99 - 9 - 81/2.5=1, 79/1.8=1 HA PRO 98 - HB3 PHE 350 lone 4 83 - 5 - HA PRO 98 - HB3 PHE 50 lone 3 83 - 4 - Peak 83 from c13no.peaks (3.26, 2.61, 40.84 ppm; 3.49 A): 2 out of 14 assignments used, quality = 1.00: * HB2 PHE 50 + HB3 PHE 50 OK 100 100 - 100 - 1.8=100 HB2 PHE 50 + HB3 PHE 350 OK 78 100 - 78 - 81=15, 2.5/2019=10, 2022/2.4=10, 4.0/775=7...(24) HB2 PHE 47 - HB3 PHE 350 OK 12 93 - 13 - 273/2.4=2, 7.9/2025=1, 772/4.1=1 HB2 PHE 47 - HB3 PHE 50 OK 12 93 - 13 - 273/2.5=2, 7.9/2025=2, 772/4.0=1 HA LEU 73 - HB3 PHE 350 poor 9 73 - 13 - 3.0/2009=3, ~2013=2, ~279=2 HA LEU 73 - HB3 PHE 50 poor 9 73 - 12 - 3.0/2009=3, ~2013=2, ~279=2 QD ARG 46 - HB3 PHE 350 lone 7 100 - 7 - ~277=1 QD ARG 46 - HB3 PHE 50 lone 7 100 - 7 - ~277=1 HD3 PRO 97 - HB3 PHE 350 lone 6 76 - 8 - 5.9/2008=2 HD3 PRO 97 - HB3 PHE 50 lone 5 76 - 7 - 5.9/2008=1 HD2 ARG 108 - HB3 PHE 50 lone 3 96 - 3 - HD2 ARG 108 - HB3 PHE 350 lone 3 96 - 3 - QD ARG 103 - HB3 PHE 350 lone 2 92 - 2 - QD ARG 103 - HB3 PHE 50 lone 2 92 - 2 - 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): 2 out of 4 assignments used, quality = 1.00: * HB2 HIS 51 + HA HIS 51 OK 100 100 - 100 - 3.0=100 HB2 HIS 51 + HA HIS 351 OK 93 100 - 93 - 782/3.0=21, 87=20, 1.8/2039=20, 790/3.6=18...(22) HE3 LYS 80 - HA HIS 351 lone 3 76 - 4 - HE3 LYS 80 - HA HIS 51 lone 3 76 - 3 - Peak 87 from c13no.peaks (4.72, 2.96, 31.29 ppm; 3.57 A): 2 out of 2 assignments used, quality = 1.00: * HA HIS 51 + HB2 HIS 51 OK 100 100 - 100 - 3.0=100 HA HIS 51 + HB2 HIS 351 OK 69 100 - 69 - 2039/1.8=15, 3.0/782=12, 3.0/2037=11, 3.6/790=9...(18) 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): 2 out of 30 assignments used, quality = 1.00: * QB TYR 52 + HA TYR 52 OK 100 100 - 100 - 2.5=100 QB TYR 52 + HA TYR 352 OK 72 100 - 72 - 2.1/2069=11, 2066/3.0=10, 2063/3.7=10, 91=10...(23) HD3 ARG 78 - HA TYR 352 OK 14 96 - 15 - 2810/5.4=5, 791/3.0=2, 800/3.6=1, 242/3.7=1 HD3 ARG 78 - HA TYR 52 OK 14 96 - 14 - 2810/5.3=5, 791/3.0=2, 800/3.6=1, 242/3.7=1 QB TYR 52 - HA GLN 364 poor 8 71 - 12 - 91=1, 2.1/2069=1, 3.4/2072=1 QB TYR 52 - HA GLN 64 poor 8 71 - 11 - 91=1, 2.1/2069=1 HB2 ASP 120 - HA TYR 352 lone 5 83 - 5 - HB2 ASP 120 - HA TYR 52 lone 4 83 - 5 - QB TYR 52 - HA GLU 414 lone 4 69 - 6 - QB TYR 52 - HA GLU 114 lone 4 69 - 6 - HB3 TRP 72 - HA TYR 352 lone 3 81 - 3 - HB3 TRP 72 - HA TYR 52 lone 2 81 - 3 - HB2 ASP 120 - HA GLN 364 lone 1 51 - 3 - HB2 ASP 120 - HA GLU 414 lone 1 50 - 3 - HB2 ASP 120 - HA GLU 114 lone 1 50 - 3 - HB2 ASP 120 - HA GLN 64 lone 1 51 - 3 - HB2 ASP 37 - HA TYR 352 lone 1 99 - 1 - HB2 ASP 37 - HA TYR 52 lone 1 99 - 1 - HD3 ARG 78 - HA GLN 364 lone 1 63 - 1 - HD3 ARG 78 - HA GLN 64 lone 1 63 - 1 - HB2 ASP 37 - HA GLN 364 lone 1 67 - 1 - HB2 ASP 37 - HA GLN 64 lone 1 67 - 1 - HD3 ARG 78 - HA GLU 414 lone 1 61 - 1 - HD3 ARG 78 - HA GLU 114 lone 1 61 - 1 - HB3 TRP 72 - HA GLN 64 lone 1 50 - 1 - HB3 TRP 72 - HA GLN 364 lone 1 50 - 1 - HB2 ASP 37 - HA GLU 114 lone 0 65 - 1 - HB2 ASP 37 - HA GLU 414 lone 0 65 - 1 - HB3 TRP 72 - HA GLU 414 lone 0 48 - 1 - HB3 TRP 72 - HA GLU 114 lone 0 48 - 1 - Peak 91 from c13no.peaks (4.10, 2.78, 39.76 ppm; 3.86 A): 4 out of 12 assignments used, quality = 1.00: * HA TYR 52 + QB TYR 52 OK 100 100 - 100 - 2.5=100 HA TYR 52 + QB TYR 352 OK 79 100 - 79 - 90=14, 2069/2.1=13, 3.0/2066=12, 3.7/2063=11...(24) HD2 PRO 58 + QB TYR 352 OK 47 97 - 48 - ~2161=9, 41/2.1=8, 2180/3.9=7, ~795=4...(20) HD2 PRO 58 + QB TYR 52 OK 46 97 - 48 - ~2161=9, 41/2.1=8, 2180/3.9=7, ~795=4...(20) HA ALA 63 - QB TYR 352 OK 12 100 - 12 - 41/2.1=1, ~63=1, 7.5/1602=1 HA ALA 63 - QB TYR 52 OK 12 100 - 11 - 41/2.1=1, ~63=1, 7.5/1602=1 HA GLN 64 - QB TYR 352 OK 11 85 - 13 - 90=2, 2069/2.1=1, 2072/3.4=1 HA GLN 64 - QB TYR 52 OK 11 85 - 13 - 90=2, 2069/2.1=1, 2072/3.4=1 HA GLU 114 - QB TYR 352 lone 6 93 - 7 - 2069/2.1=1 HA GLU 114 - QB TYR 52 lone 6 93 - 6 - HA GLU 85 - QB TYR 352 lone 1 63 - 1 - HA GLU 85 - QB TYR 52 lone 1 63 - 1 - 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): 2 out of 56 assignments used, quality = 1.00: * HB2 GLU 53 + HA GLU 53 OK 100 100 - 100 - 3.0=100 HB2 GLU 53 + HA GLU 353 OK 61 100 - 61 - 1472=8, 1.8/1473=8, 802/3.0=7, 2.5/95=7...(24) HB2 GLU 53 - HA ALA 417 lone 9 99 - 9 - 1.8/1473=1, 1472=1, 2.5/95=1 HB2 GLU 53 - HA ALA 117 lone 9 99 - 9 - 1.8/1473=1, 1472=1, 2.5/95=1 QB ARG 70 - HA GLU 353 lone 8 100 - 8 - QB ARG 70 - HA GLU 53 lone 8 100 - 7 - QB ARG 70 - HA ALA 417 lone 5 98 - 5 - QB ARG 70 - HA ALA 117 lone 4 98 - 5 - HB2 PRO 109 - HA ALA 417 lone 3 85 - 4 - QB GLN 82 - HA ALA 417 lone 3 67 - 5 - 3.3/3903=1, ~3904=1 QB GLN 82 - HA ALA 117 lone 3 67 - 5 - 3.3/3903=1, ~3904=1 HB2 PRO 109 - HA ALA 117 lone 3 85 - 4 - HB2 LEU 65 - HA ALA 417 lone 2 62 - 3 - HG LEU 93 - HA ALA 417 lone 2 72 - 3 - HB3 PRO 98 - HA GLU 353 lone 2 92 - 2 - HB2 LEU 65 - HA ALA 117 lone 2 62 - 3 - HG LEU 93 - HA ALA 117 lone 2 72 - 3 - HB3 PRO 98 - HA GLU 53 lone 2 92 - 2 - QB ARG 123 - HA ALA 417 lone 2 99 - 2 - 4048/3.6=1 HB3 PRO 98 - HA ALA 417 lone 2 89 - 2 - QB ARG 123 - HA ALA 117 lone 2 99 - 2 - 4048/3.6=1 HB3 PRO 98 - HA ALA 117 lone 2 89 - 2 - QG PRO 75 - HA ALA 417 lone 1 91 - 2 - QG PRO 75 - HA ALA 117 lone 1 91 - 1 - QG PRO 75 - HA GLU 353 lone 1 95 - 1 - QG PRO 75 - HA GLU 53 lone 1 95 - 1 - HB2 PRO 109 - HA GLU 353 lone 1 89 - 1 - HB2 PRO 109 - HA GLU 53 lone 1 89 - 1 - HG LEU 93 - HA GLU 353 lone 1 76 - 1 - HB3 PRO 126 - HA GLU 353 lone 1 99 - 1 - QB GLU 76 - HA ALA 417 lone 1 85 - 1 - HB2 ARG 103 - HA ALA 417 lone 1 75 - 1 - QB GLU 76 - HA ALA 117 lone 1 85 - 1 - HG LEU 93 - HA GLU 53 lone 1 76 - 1 - HB3 PRO 126 - HA GLU 53 lone 1 99 - 1 - HB2 ARG 103 - HA ALA 117 lone 1 75 - 1 - QB GLN 82 - HA GLU 353 lone 1 71 - 1 - QB GLU 76 - HA GLU 353 lone 1 89 - 1 - QB GLN 82 - HA GLU 53 lone 1 71 - 1 - QB GLU 76 - HA GLU 53 lone 1 89 - 1 - QB ARG 123 - HA GLU 353 lone 1 100 - 1 - HB3 GLN 101 - HA ALA 417 lone 1 72 - 1 - HB2 LEU 65 - HA GLU 353 lone 1 65 - 1 - HB VAL 104 - HA GLU 353 lone 1 99 - 1 - QB ARG 123 - HA GLU 53 lone 1 100 - 1 - HB VAL 104 - HA ALA 117 lone 1 96 - 1 - HB VAL 104 - HA GLU 53 lone 1 99 - 1 - HB3 PRO 126 - HA ALA 417 lone 1 96 - 1 - HB3 GLN 101 - HA ALA 117 lone 1 72 - 1 - HB2 LEU 65 - HA GLU 53 lone 1 65 - 1 - HB VAL 104 - HA ALA 417 lone 1 96 - 1 - HB3 PRO 126 - HA ALA 117 lone 1 96 - 1 - HB2 ARG 103 - HA GLU 353 lone 1 78 - 1 - HB2 ARG 103 - HA GLU 53 lone 1 78 - 1 - HB3 GLN 101 - HA GLU 353 lone 0 76 - 1 - HB3 GLN 101 - HA GLU 53 lone 0 76 - 1 - Peak 95 from c13no.peaks (2.15, 4.23, 55.13 ppm; 3.50 A): 2 out of 40 assignments used, quality = 1.00: * QG GLU 53 + HA GLU 53 OK 100 100 - 100 - 3.3=100 QG GLU 53 + HA GLU 353 OK 69 100 - 69 - 96=10, 801/3.0=9, 2076/3.0=8, 97/3.0=7...(32) HB2 LEU 118 - HA ALA 117 OK 14 54 - 26 - 6.6=15, 1303/3.6=3, 1310/6.8=2, 1292/2.9=2...(8) QG GLU 53 - HA ALA 417 OK 11 98 - 11 - 96=1, 2.5/1473=1, 2.5/94=1 QG GLU 53 - HA ALA 117 OK 11 98 - 11 - 96=1, 2.5/1473=1, 2.5/94=1 HB2 LEU 118 - HA ALA 417 poor 10 54 - 19 - 533/5.7=2, 1303/3.6=2, 531/5.4=2, 5.5/523=2...(12) HB3 GLN 64 - HA GLU 353 lone 6 97 - 7 - HB3 GLN 64 - HA GLU 53 lone 6 97 - 6 - HB2 GLU 60 - HA ALA 417 lone 5 67 - 7 - HB2 GLU 60 - HA ALA 117 lone 5 67 - 7 - HB3 GLN 64 - HA ALA 417 lone 5 95 - 5 - HB3 GLN 64 - HA ALA 117 lone 4 95 - 4 - QB GLU 85 - HA ALA 417 lone 4 60 - 7 - 3.4/3903=2, ~3904=1 HB2 LEU 68 - HA ALA 417 lone 4 93 - 4 - QB GLN 71 - HA ALA 417 lone 4 95 - 4 - 3.9/3903=1 QB GLU 85 - HA ALA 117 lone 4 60 - 6 - 3.4/3903=2, ~3904=1 QB GLN 71 - HA GLU 353 lone 4 97 - 4 - HB2 GLU 60 - HA GLU 353 lone 4 71 - 5 - HB2 LEU 68 - HA ALA 117 lone 3 93 - 4 - HB2 GLU 60 - HA GLU 53 lone 3 71 - 5 - QB GLN 71 - HA GLU 53 lone 3 97 - 3 - QB GLN 71 - HA ALA 117 lone 3 95 - 3 - 3.9/3903=1 HB2 LEU 68 - HA GLU 353 lone 3 96 - 3 - HG3 MET 83 - HA ALA 417 lone 3 99 - 3 - QG GLU 90 - HA ALA 417 lone 3 94 - 3 - HB2 LEU 68 - HA GLU 53 lone 3 96 - 3 - HG3 MET 83 - HA ALA 117 lone 3 99 - 3 - QG GLU 90 - HA ALA 117 lone 3 94 - 3 - QB GLU 67 - HA ALA 417 lone 3 57 - 5 - QB GLU 67 - HA ALA 117 lone 2 57 - 4 - HG3 MET 83 - HA GLU 353 lone 2 100 - 2 - HG3 MET 83 - HA GLU 53 lone 2 100 - 2 - HB2 LEU 118 - HA GLU 353 lone 2 57 - 3 - HB2 LEU 118 - HA GLU 53 lone 2 57 - 3 - QG GLU 90 - HA GLU 353 lone 1 97 - 1 - QB GLU 67 - HA GLU 353 lone 1 60 - 2 - QG GLU 90 - HA GLU 53 lone 1 97 - 1 - QB GLU 67 - HA GLU 53 lone 1 60 - 2 - QB GLU 85 - HA GLU 353 lone 1 63 - 1 - QB GLU 85 - HA GLU 53 lone 1 63 - 1 - Peak 96 from c13no.peaks (4.23, 2.15, 36.37 ppm; 3.22 A): 2 out of 14 assignments used, quality = 0.97: * HA GLU 53 + QG GLU 53 OK 93 100 - 93 - 3.3=90, 3.0/801=9, 3.6/2093=5, ~803=5...(12) HA GLU 53 + QG GLU 353 OK 60 100 - 60 - 95=9, 3.0/801=7, 3.0/2076=7, 3.0/97=7...(30) HA THR 56 - QG GLU 353 OK 44 83 - 53 - 3.2/2078=7, 3.0/814=6, 4.6/2077=6, 3.0/2103=4...(23) HA THR 56 - QG GLU 53 OK 43 83 - 52 - 3.2/2078=7, 3.0/814=6, 4.6/2077=5, 3.0/2103=4...(22) HA3 GLY 57 - QG GLU 353 OK 16 71 - 23 - 2.9/823=4, 5.7/2078=3, 6.0/814=3, 7.1/2077=2...(10) HA3 GLY 57 - QG GLU 53 OK 15 71 - 22 - 2.9/823=3, 5.7/2078=3, 6.0/814=3, 7.1/2077=2...(10) HA ALA 117 - QG GLU 353 lone 9 99 - 9 - 95=1 HA ALA 117 - QG GLU 53 lone 8 99 - 8 - 95=1 HA GLU 60 - QG GLU 353 lone 4 97 - 4 - HA GLU 60 - QG GLU 53 lone 3 97 - 4 - HA2 GLY 39 - QG GLU 353 lone 2 78 - 2 - HA GLU 67 - QG GLU 353 lone 1 81 - 2 - HA2 GLY 39 - QG GLU 53 lone 1 78 - 2 - HA GLU 67 - QG GLU 53 lone 1 81 - 1 - Peak 97 from c13no.peaks (1.97, 2.15, 36.37 ppm; 2.60 A): 1 out of 28 assignments used, quality = 1.00: * HB2 GLU 53 + QG GLU 53 OK 100 100 - 100 - 2.5=100 HB2 GLU 53 - QG GLU 353 OK 33 100 - 33 - 1.8/2076=7, 3.9/801=3, 3.0/96=3, 94/3.4=3...(14) QB ARG 70 - QG GLU 353 lone 3 100 - 3 - QB ARG 70 - QG GLU 53 lone 3 100 - 3 - HB3 PRO 98 - QG GLU 353 lone 1 92 - 1 - HB3 PRO 98 - QG GLU 53 lone 1 92 - 1 - HB2 LEU 65 - QG GLU 353 lone 1 65 - 1 - HG LEU 93 - QG GLU 353 lone 1 76 - 1 - HG LEU 93 - QG GLU 53 lone 1 76 - 1 - HB2 LEU 65 - QG GLU 53 lone 1 65 - 1 - HB2 PRO 109 - QG GLU 353 lone 1 89 - 1 - HB2 PRO 109 - QG GLU 53 lone 1 89 - 1 - HB3 PRO 126 - QG GLU 353 lone 1 99 - 1 - QG PRO 75 - QG GLU 353 lone 1 95 - 1 - QG PRO 75 - QG GLU 53 lone 1 95 - 1 - HB3 PRO 126 - QG GLU 53 lone 1 99 - 1 - QB GLU 76 - QG GLU 353 lone 1 89 - 1 - QB GLU 76 - QG GLU 53 lone 0 89 - 1 - HB VAL 104 - QG GLU 353 lone 0 99 - 0 - HB VAL 104 - QG GLU 53 lone 0 99 - 0 - QB ARG 123 - QG GLU 53 lone 0 100 - 0 - QB ARG 123 - QG GLU 353 lone 0 100 - 0 - QB GLN 82 - QG GLU 353 lone 0 71 - 1 - QB GLN 82 - QG GLU 53 lone 0 71 - 1 - HB2 ARG 103 - QG GLU 353 lone 0 78 - 0 - HB2 ARG 103 - QG GLU 53 lone 0 78 - 0 - HB3 GLN 101 - QG GLU 353 lone 0 76 - 0 - HB3 GLN 101 - QG GLU 53 lone 0 76 - 0 - 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): 2 out of 28 assignments used, quality = 1.00: * QB GLU 54 + HA GLU 54 OK 100 100 - 100 - 2.5=100 QB GLU 54 + HA GLU 354 OK 45 100 - 45 - 102=7, 2.1/101=5, 713/3.0=4, 808/3.6=3...(25) HB3 PRO 97 - HA GLU 54 OK 10 89 - 11 - 2.3/101=1 HB3 PRO 97 - HA GLU 354 poor 10 89 - 11 - 2.3/101=1 HB3 GLU 60 - HA GLU 354 lone 6 95 - 7 - HB3 GLU 60 - HA GLU 54 lone 6 95 - 6 - HB2 GLU 81 - HA GLU 354 lone 4 100 - 3 - HB2 GLU 81 - HA GLU 54 lone 3 100 - 3 - HB3 PRO 98 - HA GLU 54 lone 3 60 - 4 - HB3 PRO 98 - HA GLU 354 lone 3 60 - 4 - HB2 GLU 113 - HA GLU 354 lone 1 100 - 1 - HB2 GLU 113 - HA GLU 54 lone 1 100 - 1 - QB GLU 99 - HA GLU 54 lone 1 63 - 2 - QB GLU 99 - HA GLU 354 lone 1 63 - 2 - QB GLN 82 - HA GLU 354 lone 1 85 - 1 - QB GLN 82 - HA GLU 54 lone 1 85 - 1 - QG PRO 38 - HA GLU 354 lone 1 63 - 2 - QG PRO 38 - HA GLU 54 lone 1 63 - 2 - HB2 PRO 109 - HA GLU 354 lone 1 65 - 1 - HG LEU 68 - HA GLU 354 lone 1 78 - 1 - HB2 PRO 109 - HA GLU 54 lone 1 65 - 1 - HG LEU 68 - HA GLU 54 lone 1 78 - 1 - HB2 ARG 103 - HA GLU 54 lone 1 78 - 1 - HB2 ARG 103 - HA GLU 354 lone 1 78 - 1 - HG LEU 93 - HA GLU 354 lone 1 81 - 1 - HG LEU 93 - HA GLU 54 lone 1 81 - 1 - QB GLU 76 - HA GLU 354 lone 1 65 - 1 - QB GLU 76 - HA GLU 54 lone 1 65 - 1 - Peak 101 from c13no.peaks (2.26, 3.83, 59.07 ppm; 3.17 A): 2 out of 24 assignments used, quality = 0.93: * QG GLU 54 + HA GLU 54 OK 89 100 - 89 - 3.3=85, 2192/3.0=5, 809/3.6=5, 5.7/2113=2...(10) QG GLU 54 + HA GLU 354 OK 42 100 - 42 - 2.1/100=7, 2188=6, 104/2.5=5, 2192/3.0=3...(20) HG2 PRO 58 - HA GLU 54 OK 23 100 - 24 - ~2167=2, 1543=2, 2177/3.0=2, 104/2.5=2...(8) HG2 PRO 58 - HA GLU 354 OK 23 100 - 23 - ~2167=2, 1543=2, 2177/3.0=2, 104/2.5=2...(8) HG2 PRO 97 - HA GLU 54 OK 11 83 - 14 - 2.3/100=2, 104/2.5=1, 3429/2183=1 HG2 PRO 97 - HA GLU 354 OK 11 83 - 14 - 2.3/100=1, 104/2.5=1, 3429/2183=1 HG2 PRO 40 - HA GLU 354 lone 7 100 - 7 - HG2 PRO 40 - HA GLU 54 lone 7 100 - 7 - HB VAL 119 - HA GLU 354 lone 6 99 - 6 - 3968/3.6=1, 2.1/1758=1 HB VAL 119 - HA GLU 54 lone 5 99 - 5 - 3968/3.6=1, 2.1/1758=1 HG3 GLU 114 - HA GLU 54 lone 3 99 - 3 - HG3 GLU 114 - HA GLU 354 lone 3 99 - 3 - HB2 PRO 38 - HA GLU 354 lone 3 100 - 3 - HB2 PRO 38 - HA GLU 54 lone 3 100 - 3 - HB2 GLN 64 - HA GLU 354 lone 2 85 - 3 - HB2 GLN 64 - HA GLU 54 lone 2 85 - 3 - HG3 GLU 67 - HA GLU 354 lone 1 97 - 1 - HG3 GLU 67 - HA GLU 54 lone 1 97 - 1 - HB2 LEU 89 - HA GLU 354 lone 1 100 - 1 - HB2 LEU 89 - HA GLU 54 lone 1 100 - 1 - HG3 GLU 85 - HA GLU 54 lone 1 100 - 1 - HG3 GLU 85 - HA GLU 354 lone 1 100 - 1 - HG3 GLU 76 - HA GLU 354 lone 1 83 - 1 - HG3 GLU 76 - HA GLU 54 lone 1 83 - 1 - Peak 102 from c13no.peaks (3.83, 2.02, 30.20 ppm; 3.34 A): 2 out of 22 assignments used, quality = 1.00: * HA GLU 54 + QB GLU 54 OK 100 100 - 100 - 2.5=100 HA GLU 54 + QB GLU 354 OK 53 100 - 53 - 100=11, 101/2.1=6, 3.0/713=5, 3.6/808=4...(28) HD3 PRO 58 - QB GLU 54 OK 24 90 - 27 - 2.3/104=2, ~2167=2, 711/3.2=2, 2161/7.9=2...(12) HD3 PRO 58 - QB GLU 354 OK 23 90 - 26 - 2.3/104=2, ~2167=2, 711/3.3=2, 2188/2.1=2...(11) HD2 PRO 97 - QB GLU 54 OK 16 95 - 17 - 3426/7.9=2, 2.3/104=1, 711/3.2=1, 2188/2.1=1 HD2 PRO 97 - QB GLU 354 OK 15 95 - 16 - 3426/8.2=2, 2.3/104=1, 2188/2.1=1, 3423/2193=1 HD3 PRO 98 - QB GLU 54 lone 9 100 - 9 - HD3 PRO 98 - QB GLU 354 lone 8 100 - 9 - HD2 PRO 40 - QB GLU 354 lone 7 93 - 7 - HD2 PRO 40 - QB GLU 54 lone 7 93 - 7 - HA GLU 81 - QB GLU 354 lone 3 100 - 3 - HA GLU 81 - QB GLU 54 lone 3 100 - 3 - HA ARG 48 - QB GLU 54 lone 3 100 - 3 - HA ARG 48 - QB GLU 354 lone 3 100 - 3 - HA3 GLY 110 - QB GLU 354 lone 2 96 - 2 - HA3 GLY 110 - QB GLU 54 lone 2 96 - 2 - HD2 PRO 126 - QB GLU 354 lone 2 98 - 2 - HD2 PRO 126 - QB GLU 54 lone 2 98 - 2 - HD3 PRO 112 - QB GLU 54 lone 1 71 - 2 - HD3 PRO 112 - QB GLU 354 lone 1 71 - 2 - QA GLY 128 - QB GLU 54 lone 1 99 - 1 - QA GLY 128 - QB GLU 354 lone 1 99 - 1 - 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 24 assignments used, quality = 1.00: * QG GLU 54 + QB GLU 54 OK 100 100 - 100 - 2.1=100 QG GLU 54 - QB GLU 354 OK 26 100 - 26 - 2189=6, 3.3/100=3, 101/2.5=3, ~100=2...(11) HG2 PRO 58 - QB GLU 54 OK 12 100 - 12 - 101/2.5=2, 2.3/102=2, ~2167=1, 2177/3.2=1 HG2 PRO 58 - QB GLU 354 OK 12 100 - 12 - 101/2.5=2, 2.3/102=1, ~2167=1, 2177/3.3=1 HG2 PRO 97 - QB GLU 54 lone 7 83 - 8 - 2.3/102=1 HG2 PRO 97 - QB GLU 354 lone 6 83 - 8 - HG2 PRO 40 - QB GLU 354 lone 4 100 - 4 - HG2 PRO 40 - QB GLU 54 lone 4 100 - 4 - HB VAL 119 - QB GLU 354 lone 3 99 - 3 - HB VAL 119 - QB GLU 54 lone 3 99 - 3 - HB2 GLN 64 - QB GLU 54 lone 2 85 - 3 - HB2 GLN 64 - QB GLU 354 lone 2 85 - 3 - HB2 PRO 38 - QB GLU 354 lone 2 100 - 2 - HB2 PRO 38 - QB GLU 54 lone 2 100 - 2 - HG3 GLU 114 - QB GLU 354 lone 2 99 - 2 - HG3 GLU 114 - QB GLU 54 lone 2 99 - 2 - HG3 GLU 67 - QB GLU 354 lone 0 97 - 0 - HG3 GLU 67 - QB GLU 54 lone 0 97 - 0 - HB2 LEU 89 - QB GLU 354 lone 0 100 - 0 - HB2 LEU 89 - QB GLU 54 lone 0 100 - 0 - HG3 GLU 76 - QB GLU 354 lone 0 83 - 0 - HG3 GLU 76 - QB GLU 54 lone 0 83 - 0 - HG3 GLU 85 - QB GLU 54 lone 0 100 - 0 - HG3 GLU 85 - QB GLU 354 lone 0 100 - 0 - 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): 2 out of 10 assignments used, quality = 1.00: * QB ALA 55 + HA ALA 55 OK 100 100 - 100 - 2.1=100 QB ALA 55 + HA ALA 355 OK 45 100 - 45 - 107=8, 811/3.0=7, 2.9/2126=6, 817/3.6=5...(19) QB ALA 102 - HA ALA 355 lone 2 95 - 2 - QB ALA 102 - HA ALA 55 lone 2 95 - 2 - QB ALA 42 - HA ALA 355 lone 1 97 - 1 - QB ALA 42 - HA ALA 55 lone 1 97 - 1 - ?HB3 LEU 73 - HA ALA 355 lone 0 72 - 1 - ?HB3 LEU 73 - HA ALA 55 lone 0 72 - 1 - QB ALA 115 - HA ALA 355 lone 0 63 - 1 - QB ALA 115 - HA ALA 55 lone 0 63 - 1 - Peak 107 from c13no.peaks (4.28, 1.43, 19.52 ppm; 2.60 A): 1 out of 8 assignments used, quality = 1.00: * HA ALA 55 + QB ALA 55 OK 100 100 - 100 - 2.1=100 HA ALA 55 - QB ALA 355 OK 41 100 - 41 - 106=11, 3.0/811=5, 2126/2.9=4, 3.6/817=4...(15) HB THR 56 - QB ALA 55 OK 33 97 - 34 - 5.8=9, 4.0/817=6, 3.0/2106=5, 4.3/826=4...(10) HA THR 56 - QB ALA 55 OK 30 68 - 44 - 4.6=18, 3.0/817=8, 3.6/826=5, 110/2.1=4...(12) HB THR 56 - QB ALA 355 OK 26 97 - 27 - 3.0/2106=4, 4.0/817=3, 4.3/826=3, ~2114=2...(11) HA THR 56 - QB ALA 355 OK 21 68 - 31 - 3.0/817=5, 3.6/826=4, 2106=3, 110/2.1=3...(14) HA2 GLY 110 - QB ALA 55 lone 2 100 - 2 - HA2 GLY 110 - QB ALA 355 lone 2 100 - 2 - Peak 108 from c13no.peaks (1.43, 1.43, 19.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 55 + QB ALA 55 OK 100 100 - 100 Peak 109 from c13no.peaks (4.25, 4.25, 63.14 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA THR 56 + HA THR 56 OK 100 100 - 100 Peak 110 from c13no.peaks (4.29, 4.25, 63.14 ppm; 2.40 A): 4 out of 14 assignments used, quality = 0.86: * HB THR 56 + HA THR 56 OK 63 100 - 63 - 3.0=50, 2.1/111=10, 2119/3.0=4, 819/3.6=3...(10) HA ALA 55 + HA THR 56 OK 31 97 - 32 - 5.4=9, 2.1/2106=4, 155/3.0=4, ~817=3...(11) HB THR 56 + HA THR 356 OK 29 100 - 30 - 112=8, 2.1/111=6, 114/3.2=3, 2119/3.0=2...(10) HA ALA 55 + HA THR 356 OK 23 97 - 24 - 2.1/2106=3, 2125/3.0=3, 2114/3.2=2, 3.6/2123=2...(11) HA ALA 61 - HA THR 356 lone 4 68 - 5 - ~1768=1, 1763/3.2=1 HA ALA 61 - HA THR 56 lone 4 68 - 5 - ~1768=1, 1763/3.2=1 HA LEU 122 - HA THR 356 lone 1 83 - 1 - HA LEU 122 - HA THR 56 lone 1 83 - 1 - HA2 GLY 110 - HA THR 356 lone 1 97 - 1 - HA2 GLY 110 - HA THR 56 lone 1 97 - 1 - HB2 SER 111 - HA THR 356 lone 0 85 - 0 - HB2 SER 111 - HA THR 56 lone 0 85 - 0 - HA ARG 108 - HA THR 356 lone 0 71 - 0 - HA ARG 108 - HA THR 56 lone 0 71 - 0 - Peak 111 from c13no.peaks (1.28, 4.25, 63.14 ppm; 3.05 A): 2 out of 8 assignments used, quality = 0.96: * QG2 THR 56 + HA THR 56 OK 92 100 - 92 - 3.2=86, 2.1/110=16, 818/3.0=9, 827/3.6=8...(12) QG2 THR 56 + HA THR 356 OK 49 100 - 50 - 704=10, 2.1/110=7, 114/3.0=6, 818/3.0=6...(19) ?HB3 LEU 73 - HA THR 356 lone 7 90 - 8 - 818/3.0=2, 114/3.0=1, 827/3.6=1 ?HB3 LEU 73 - HA THR 56 lone 7 90 - 7 - 818/3.0=1, 827/3.6=1, 114/3.0=1 HG3 GLN 91 - HA THR 356 lone 4 100 - 4 - HG3 GLN 91 - HA THR 56 lone 4 100 - 4 - HB2 LEU 73 - HA THR 356 lone 2 68 - 3 - HB2 LEU 73 - HA THR 56 lone 2 68 - 3 - Peak 112 from c13no.peaks (4.25, 4.29, 69.72 ppm; 2.59 A): 6 out of 10 assignments used, quality = 0.93: * HA THR 56 + HB THR 56 OK 75 100 - 75 - 3.0=63, 111/2.1=12, 3.0/2119=5, 3.6/819=3...(10) HA THR 56 + HB THR 356 OK 35 100 - 35 - 110=9, 111/2.1=7, 3.2/114=4, 3.0/2119=3...(14) HA GLU 53 + HB THR 56 OK 20 83 - 25 - 3.0/2101=3, 704/2.1=3, 3.0/2120=2, ~2081=2...(11) HA GLU 53 + HB THR 356 OK 20 83 - 24 - 3.0/2101=3, 704/2.1=3, 3.0/2120=2, ~2081=2...(11) HA ALA 55 + HB THR 56 OK 18 68 - 26 - 6.5=6, 3.6/2119=4, 2.1/107=3, 2114/2.1=3...(8) HA ALA 55 + HB THR 356 OK 13 68 - 19 - 2.1/107=3, 2114/2.1=2, 3.6/2119=2, ~2106=2...(9) HA ALA 117 - HB THR 356 lone 1 96 - 1 - HA ALA 117 - HB THR 56 lone 1 96 - 1 - HA2 GLY 110 - HB THR 356 lone 1 65 - 1 - HA2 GLY 110 - HB THR 56 lone 1 65 - 1 - 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 8 assignments used, quality = 1.00: * QG2 THR 56 + HB THR 56 OK 100 100 - 100 - 2.1=100 QG2 THR 56 - HB THR 356 OK 40 100 - 40 - 1763=7, 111/3.0=6, 3.2/110=5, 818/4.0=4...(14) ?HB3 LEU 73 - HB THR 356 lone 6 90 - 6 - 111/3.0=1, 818/4.0=1 ?HB3 LEU 73 - HB THR 56 lone 6 90 - 6 - 111/3.0=1, 818/4.0=1, 827/4.3=1 HG3 GLN 91 - HB THR 356 lone 3 100 - 3 - HG3 GLN 91 - HB THR 56 lone 3 100 - 3 - HB2 LEU 73 - HB THR 356 lone 2 68 - 4 - HB2 LEU 73 - HB THR 56 lone 2 68 - 3 - Peak 115 from c13no.peaks (4.61, 4.61, 66.09 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 58 + HA PRO 58 OK 100 100 - 100 Peak 116 from c13no.peaks (2.39, 4.61, 66.09 ppm; 4.17 A): 2 out of 20 assignments used, quality = 1.00: * HB2 PRO 58 + HA PRO 58 OK 100 100 - 100 - 2.3=100 HB2 PRO 58 + HA PRO 358 OK 86 100 - 86 - 119=17, 1.8/123=14, 2.3/2159=11, 124/2.3=10...(35) HG2 GLU 60 - HA PRO 58 OK 30 95 - 31 - 5.2/872=5, 6.4/1605=5, 2245/6.9=4, 138/8.8=3...(12) HG2 GLU 60 - HA PRO 358 OK 26 95 - 28 - 5.2/872=5, 6.4/1605=5, 2245/6.9=3, 7.8/169=2...(11) HB2 PRO 98 - HA PRO 358 OK 26 99 - 26 - ~2137=5, 124/2.3=3, 2.3/118=2, 3.0/4083=2...(10) HB2 PRO 98 - HA PRO 58 OK 26 99 - 26 - ~2137=5, 124/2.3=3, 2.3/118=2, 3.0/4083=2...(10) HG2 GLU 114 - HA PRO 358 OK 23 100 - 24 - 1444/3.6=4, 8.3/1625=3, 124/2.3=3, ~512=2...(10) HG2 GLU 114 - HA PRO 58 OK 23 100 - 23 - 1444/3.6=4, 8.3/1625=3, 124/2.3=3, ~512=2...(10) QG GLN 105 - HA PRO 358 OK 12 99 - 12 - 124/2.3=1, ~463=1 QG GLN 105 - HA PRO 58 OK 12 99 - 12 - 124/2.3=1, ~463=1 HG2 GLN 101 - HA PRO 358 poor 9 85 - 10 - 4109/3.5=1 HG2 GLN 101 - HA PRO 58 poor 9 85 - 10 - HG2 GLU 67 - HA PRO 358 lone 8 85 - 10 - HG2 GLU 67 - HA PRO 58 lone 8 85 - 10 - HG2 GLU 76 - HA PRO 358 lone 6 99 - 6 - HG2 GLU 76 - HA PRO 58 lone 6 99 - 6 - HG2 GLU 85 - HA PRO 358 lone 6 100 - 6 - ~334=1 HG2 GLU 85 - HA PRO 58 lone 6 100 - 6 - ~334=1 HG2 GLU 81 - HA PRO 58 lone 1 73 - 2 - HG2 GLU 81 - HA PRO 358 lone 1 73 - 2 - Peak 117 from c13no.peaks (2.07, 4.61, 66.09 ppm; 4.24 A): 2 out of 28 assignments used, quality = 1.00: * HB3 PRO 58 + HA PRO 58 OK 100 100 - 100 - 2.3=100 HB3 PRO 58 + HA PRO 358 OK 87 100 - 87 - 123=17, 1.8/119=14, 2.3/2159=11, 2.3/986=10...(33) HB2 GLU 125 - HA PRO 358 OK 21 90 - 23 - 1.8/4066=3, 3.8/604=2, 1457=2, 2.5/1462=2...(10) HB2 GLU 125 - HA PRO 58 OK 21 90 - 23 - 1.8/4066=3, 3.8/604=2, 1457=2, 2.5/1462=2...(10) QG PRO 126 - HA PRO 358 OK 18 99 - 18 - 2.2/4082=3, 2.2/4083=3, 1066/3.6=2, 121/2.3=2...(7) QG PRO 126 - HA PRO 58 OK 18 99 - 18 - 2.2/4082=3, 2.2/4083=3, 1066/3.6=2, 121/2.3=2...(6) HG3 PRO 97 - HA PRO 358 OK 14 71 - 20 - 2.3/979=2, 121/2.3=2, 2153/3.6=1, ~3379=1...(10) HG3 PRO 97 - HA PRO 58 OK 14 71 - 20 - 2.3/979=2, 121/2.3=2, 2153/3.6=1, ~3379=1...(10) HG3 PRO 98 - HA PRO 358 OK 12 65 - 19 - 1.8/118=3, 2.3/4083=2, 2.3/116=2, ~124=2...(9) HG3 PRO 98 - HA PRO 58 OK 12 65 - 19 - 1.8/118=3, 2.3/4083=2, 2.3/116=2, ~2136=2...(8) HB2 PRO 112 - HA PRO 358 poor 10 76 - 13 - ~2137=1, ~3759=1, 121/2.3=1 HB2 PRO 112 - HA PRO 58 poor 10 76 - 13 - ~2137=1, ~3759=1, 121/2.3=1 QB GLN 105 - HA PRO 58 lone 8 83 - 10 - 463/2.3=1, 2.1/116=1 QB GLN 105 - HA PRO 358 lone 8 83 - 10 - 463/2.3=1, 2.1/116=1 HG3 GLN 101 - HA PRO 358 lone 8 78 - 10 - 4105/3.5=1 HB2 GLN 101 - HA PRO 358 lone 8 87 - 9 - HG3 GLN 101 - HA PRO 58 lone 8 78 - 10 - HB2 GLN 101 - HA PRO 58 lone 7 87 - 9 - HB3 PRO 38 - HA PRO 358 lone 6 100 - 6 - HB3 PRO 38 - HA PRO 58 lone 6 100 - 6 - QB GLU 99 - HA PRO 358 lone 4 60 - 7 - ~2137=2, 6.3/118=1, 5.5/116=1 QB GLU 99 - HA PRO 58 lone 4 60 - 7 - ~2137=2, 6.3/118=1, 5.5/116=1 QB PRO 75 - HA PRO 58 lone 3 93 - 3 - QB PRO 75 - HA PRO 358 lone 3 93 - 3 - QG PRO 38 - HA PRO 358 lone 3 60 - 4 - QG PRO 38 - HA PRO 58 lone 3 60 - 4 - HB2 GLU 41 - HA PRO 358 lone 1 76 - 2 - HB2 GLU 41 - HA PRO 58 lone 1 76 - 2 - Peak 118 from c13no.peaks (2.19, 4.61, 66.09 ppm; 4.85 A): 2 out of 14 assignments used, quality = 1.00: * HG3 PRO 58 + HA PRO 58 OK 100 100 - 100 - 3.8=100 HG3 PRO 58 + HA PRO 358 OK 86 100 - 86 - 2.3/123=15, 2.3/119=15, 986=15, 1.8/2159=14...(22) HG2 PRO 98 - HA PRO 358 OK 23 99 - 23 - 996/3.6=3, 2.3/116=3, 986=3, 2.3/4083=2...(11) HG2 PRO 98 - HA PRO 58 OK 23 99 - 23 - 996/3.6=3, 2.3/116=3, 986=2, 2.3/4083=2...(11) HG3 GLU 113 - HA PRO 358 poor 6 60 - 10 - 836/3.5=2 HG3 GLU 113 - HA PRO 58 poor 6 60 - 10 - 836/3.6=2 HB VAL 77 - HA PRO 358 lone 5 100 - 5 - 4.5/298=1 HB VAL 77 - HA PRO 58 lone 5 100 - 5 - HG3 GLU 41 - HA PRO 358 lone 2 100 - 2 - HG3 GLU 41 - HA PRO 58 lone 2 100 - 2 - HB2 MET 83 - HA PRO 58 lone 2 71 - 2 - HB2 MET 83 - HA PRO 358 lone 2 71 - 2 - HG3 GLU 81 - HA PRO 358 lone 1 71 - 2 - HG3 GLU 81 - HA PRO 58 lone 1 71 - 2 - Peak 119 from c13no.peaks (4.61, 2.39, 33.13 ppm; 4.02 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 58 + HB2 PRO 58 OK 100 100 - 100 - 2.3=100 HA PRO 58 + HB2 PRO 358 OK 82 100 - 82 - 123/1.8=13, 2159/2.3=10, 2.3/124=10, 986/2.3=9...(33) HA GLU 125 - HB2 PRO 358 OK 22 81 - 27 - 123/1.8=4, 2159/2.3=3, 2152/3.0=3, 2149/3.0=2...(12) HA GLU 125 - HB2 PRO 58 OK 21 81 - 26 - 123/1.8=4, 2159/2.3=3, 2152/3.0=2, 2149/3.0=2...(12) HA ARG 78 - HB2 PRO 358 poor 8 78 - 10 - 3.0/1023=1, 123/1.8=1, 986/2.3=1 HA ARG 78 - HB2 PRO 58 lone 8 78 - 10 - 123/1.8=1, 3.0/1023=1, 986/2.3=1 Peak 120 from c13no.peaks (2.39, 2.39, 33.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 Peak 121 from c13no.peaks (2.07, 2.39, 33.13 ppm; 3.25 A): 2 out of 28 assignments used, quality = 1.00: * HB3 PRO 58 + HB2 PRO 58 OK 100 100 - 100 - 1.8=100 HB3 PRO 58 + HB2 PRO 358 OK 77 100 - 77 - 124=11, 123/2.3=8, 2.3/119=8, 126/2.3=6...(42) HG3 PRO 97 - HB2 PRO 358 OK 14 71 - 20 - 5.6/2137=2, 1.8/122=1, 2.3/2134=1 HG3 PRO 97 - HB2 PRO 58 OK 14 71 - 20 - 5.6/2137=2, 1.8/122=1, 2.3/2134=1 HB2 GLU 125 - HB2 PRO 358 OK 14 90 - 15 - 3.0/119=2, 1457/2.3=2, ~123=1, ~4066=1 HG3 PRO 98 - HB2 PRO 358 OK 13 65 - 21 - 3.8/2137=3, 2.3/411=2, 2.3/2136=1, ~124=1 QG PRO 126 - HB2 PRO 358 OK 13 99 - 13 - 1066/3.0=1, ~4082=1, ~4083=1 HB2 GLU 125 - HB2 PRO 58 OK 13 90 - 15 - 3.0/119=2, 1457/2.3=1, ~123=1, ~4066=1 HG3 PRO 98 - HB2 PRO 58 OK 13 65 - 20 - 3.8/2137=3, 2.3/411=2, 2.3/2136=1, ~124=1 QG PRO 126 - HB2 PRO 58 OK 13 99 - 13 - 1066/3.0=1, ~4082=1, ~4083=1 QB GLN 105 - HB2 PRO 358 poor 9 83 - 11 - 463=1, 2.5/460=1 QB GLN 105 - HB2 PRO 58 poor 9 83 - 11 - 463=1, 2.5/460=1 HB2 PRO 112 - HB2 PRO 358 poor 9 76 - 12 - 3.0/2137=1 HB2 PRO 112 - HB2 PRO 58 poor 9 76 - 11 - 3.0/2137=1 HG3 GLN 101 - HB2 PRO 358 lone 7 78 - 9 - HG3 GLN 101 - HB2 PRO 58 lone 7 78 - 9 - HB2 GLN 101 - HB2 PRO 358 lone 7 87 - 8 - HB2 GLN 101 - HB2 PRO 58 lone 7 87 - 7 - HB3 PRO 38 - HB2 PRO 358 lone 5 100 - 5 - HB3 PRO 38 - HB2 PRO 58 lone 5 100 - 5 - QB GLU 99 - HB2 PRO 358 lone 4 60 - 7 - 5.2/2137=2, 2.5/2137=2 QB GLU 99 - HB2 PRO 58 lone 4 60 - 7 - 5.2/2137=2, 2.5/2137=2 QG PRO 38 - HB2 PRO 358 lone 3 60 - 4 - QG PRO 38 - HB2 PRO 58 lone 3 60 - 4 - QB PRO 75 - HB2 PRO 358 lone 3 93 - 3 - QB PRO 75 - HB2 PRO 58 lone 2 93 - 3 - HB2 GLU 41 - HB2 PRO 358 lone 1 76 - 1 - HB2 GLU 41 - HB2 PRO 58 lone 1 76 - 1 - Peak 122 from c13no.peaks (2.26, 2.39, 33.13 ppm; 3.49 A): 2 out of 24 assignments used, quality = 1.00: * HG2 PRO 58 + HB2 PRO 58 OK 100 100 - 100 - 2.3=100 HG2 PRO 58 + HB2 PRO 358 OK 79 100 - 79 - 2.3/124=8, 2159/2.3=7, 126/1.8=7, 3.8/119=6...(40) HB VAL 119 - HB2 PRO 358 OK 43 98 - 44 - 2.1/2133=8, 2.1/2131=7, ~2139=7, ~2140=5...(14) HB VAL 119 - HB2 PRO 58 OK 42 98 - 43 - 2.1/2133=8, 2.1/2131=7, ~2139=7, ~2140=5...(14) HG3 GLU 114 - HB2 PRO 358 OK 27 98 - 28 - 2.5/512=3, 3877=3, 126/1.8=2, 4.2/504=2...(15) HG3 GLU 114 - HB2 PRO 58 OK 27 98 - 27 - 2.5/512=3, 3877=3, 126/1.8=2, 4.2/504=2...(14) HG2 PRO 97 - HB2 PRO 358 OK 18 76 - 24 - 5.6/2137=2, 1.8/121=1, 126/1.8=1, 2.3/2134=1...(7) HG2 PRO 97 - HB2 PRO 58 OK 18 76 - 23 - 5.6/2137=2, 1.8/121=1, 126/1.8=1, 2.3/2134=1...(7) QG GLU 54 - HB2 PRO 58 OK 16 100 - 17 - 3877=2, 1446/3.0=1, 2188/3.0=1, ~104=1...(9) QG GLU 54 - HB2 PRO 358 OK 16 100 - 16 - 3877=2, 1446/3.0=1, 2188/3.0=1, ~104=1...(9) HG3 GLU 67 - HB2 PRO 358 OK 11 99 - 11 - 2.5/138=1, 2449=1, 2453/3.0=1 HG3 GLU 67 - HB2 PRO 58 OK 11 99 - 11 - 2.5/138=1, 2449=1 HG2 PRO 40 - HB2 PRO 358 OK 11 99 - 11 - HG2 PRO 40 - HB2 PRO 58 OK 10 99 - 10 - HG3 GLU 85 - HB2 PRO 358 lone 9 100 - 9 - 2.5/334=2, 3.7/326=1 HG3 GLU 85 - HB2 PRO 58 lone 8 100 - 8 - 2.5/334=1, 3.7/326=1 HB2 LEU 89 - HB2 PRO 358 lone 8 100 - 8 - HB2 LEU 89 - HB2 PRO 58 lone 8 100 - 8 - HB2 PRO 38 - HB2 PRO 358 lone 7 99 - 7 - HB2 PRO 38 - HB2 PRO 58 lone 7 99 - 7 - HB2 GLN 64 - HB2 PRO 358 lone 6 78 - 8 - HB2 GLN 64 - HB2 PRO 58 lone 6 78 - 7 - HG3 GLU 76 - HB2 PRO 358 lone 4 76 - 5 - HG3 GLU 76 - HB2 PRO 58 lone 3 76 - 4 - Peak 123 from c13no.peaks (4.61, 2.07, 33.13 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * HA PRO 58 + HB3 PRO 58 OK 100 100 - 100 - 2.3=100 HA PRO 58 + HB3 PRO 358 OK 80 100 - 80 - 119/1.8=12, 2.3/124=9, 2159/2.3=9, 986/2.3=9...(31) HA GLU 125 - HB3 PRO 358 OK 23 81 - 28 - 119/1.8=3, 2159/2.3=3, 2152/3.0=2, 2149/3.0=2...(13) HA GLU 125 - HB3 PRO 58 OK 22 81 - 27 - 119/1.8=3, 2159/2.3=3, 2152/3.0=2, 2149/3.0=2...(12) HA ARG 78 - HB3 PRO 358 lone 7 78 - 9 - 119/1.8=1, 986/2.3=1 HA ARG 78 - HB3 PRO 58 lone 7 78 - 8 - 119/1.8=1, 986/2.3=1 Peak 124 from c13no.peaks (2.39, 2.07, 33.13 ppm; 3.19 A): 2 out of 20 assignments used, quality = 1.00: * HB2 PRO 58 + HB3 PRO 58 OK 100 100 - 100 - 1.8=100 HB2 PRO 58 + HB3 PRO 358 OK 75 100 - 75 - 121=10, 2.3/123=7, 119/2.3=7, 2.3/126=6...(42) HB2 PRO 98 - HB3 PRO 358 OK 21 99 - 21 - ~2137=3, 2155/3.0=1, 116/2.3=1, ~411=1...(7) HB2 PRO 98 - HB3 PRO 58 OK 20 99 - 21 - ~2137=3, 116/2.3=1, 2155/3.0=1, ~411=1...(7) HG2 GLU 114 - HB3 PRO 358 OK 20 100 - 21 - 1444/3.0=3, 3878/2.3=2, ~512=2, 1.8/126=2...(10) HG2 GLU 114 - HB3 PRO 58 OK 20 100 - 20 - 1444/3.0=3, 3878/2.3=2, ~512=2, 1.8/126=2...(10) HG2 GLU 60 - HB3 PRO 58 lone 9 95 - 10 - 2245/6.7=2, 116/2.3=1, 2227/7.9=1 QG GLN 105 - HB3 PRO 358 lone 9 99 - 9 - QG GLN 105 - HB3 PRO 58 lone 9 99 - 9 - HG2 GLU 60 - HB3 PRO 358 lone 8 95 - 8 - 2245/6.8=1, 116/2.3=1 HG2 GLU 67 - HB3 PRO 358 lone 7 85 - 8 - HG2 GLN 101 - HB3 PRO 358 lone 7 85 - 8 - HG2 GLN 101 - HB3 PRO 58 lone 7 85 - 8 - HG2 GLU 67 - HB3 PRO 58 lone 7 85 - 8 - HG2 GLU 85 - HB3 PRO 358 lone 5 100 - 5 - HG2 GLU 85 - HB3 PRO 58 lone 5 100 - 5 - HG2 GLU 76 - HB3 PRO 358 lone 3 99 - 3 - HG2 GLU 76 - HB3 PRO 58 lone 3 99 - 3 - HG2 GLU 81 - HB3 PRO 358 lone 1 73 - 1 - HG2 GLU 81 - HB3 PRO 58 lone 1 73 - 1 - 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 24 assignments used, quality = 1.00: * HG2 PRO 58 + HB3 PRO 58 OK 100 100 - 100 - 2.3=100 HG2 PRO 58 + HB3 PRO 358 OK 68 100 - 68 - 2.3/124=6, 2159/2.3=6, 3.8/123=5, 122/1.8=5...(40) HB VAL 119 - HB3 PRO 358 OK 32 98 - 33 - 2.1/2139=7, 2.1/2140=5, ~2133=5, ~2131=4...(13) HB VAL 119 - HB3 PRO 58 OK 32 98 - 33 - 2.1/2139=7, 2.1/2140=5, ~2133=4, ~2131=4...(13) HG3 GLU 114 - HB3 PRO 358 OK 17 98 - 18 - 3877/1.8=2, 1.8/124=2, ~512=2, 1446/3.0=1...(8) HG3 GLU 114 - HB3 PRO 58 OK 17 98 - 18 - 3877/1.8=2, 1.8/124=2, ~512=1, 1446/3.0=1...(7) HG2 PRO 97 - HB3 PRO 358 OK 13 76 - 17 - 3387=1, 2.3/3379=1, 2.3/2141=1, 122/1.8=1 HG2 PRO 97 - HB3 PRO 58 OK 13 76 - 17 - 3387=1, 2.3/3379=1, 2.3/2141=1, 122/1.8=1 QG GLU 54 - HB3 PRO 58 OK 11 100 - 11 - 3877/1.8=1, 2188/3.0=1, 1446/3.0=1 QG GLU 54 - HB3 PRO 358 OK 11 100 - 11 - 3877/1.8=1, 1446/3.0=1, 2188/3.0=1 HG2 PRO 40 - HB3 PRO 358 lone 8 99 - 8 - HG2 PRO 40 - HB3 PRO 58 lone 8 99 - 8 - HG3 GLU 67 - HB3 PRO 358 lone 8 99 - 8 - 2449/1.8=1 HG3 GLU 67 - HB3 PRO 58 lone 7 99 - 7 - 2449/1.8=1 HB2 PRO 38 - HB3 PRO 358 lone 5 99 - 5 - HB2 LEU 89 - HB3 PRO 358 lone 5 100 - 5 - HB2 PRO 38 - HB3 PRO 58 lone 5 99 - 5 - HB2 LEU 89 - HB3 PRO 58 lone 5 100 - 5 - HG3 GLU 85 - HB3 PRO 358 lone 5 100 - 5 - HG3 GLU 85 - HB3 PRO 58 lone 5 100 - 5 - HB2 GLN 64 - HB3 PRO 358 lone 3 78 - 4 - HB2 GLN 64 - HB3 PRO 58 lone 3 78 - 4 - HG3 GLU 76 - HB3 PRO 358 lone 2 76 - 2 - HG3 GLU 76 - HB3 PRO 58 lone 2 76 - 2 - Peak 127 from c13no.peaks (3.96, 3.96, 60.16 ppm; diagonal): 1 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): 2 out of 60 assignments used, quality = 1.00: * QB GLN 59 + HA GLN 59 OK 100 100 - 100 - 2.5=100 QB GLN 59 + HA GLN 359 OK 59 100 - 60 - 130=10, 2.5/129=8, 2.5/1316=8, 132/4.0=6...(24) HB2 GLU 60 - HA GLN 59 OK 27 90 - 30 - 6.4=12, 861/3.6=5, 837/2.9=2, 136/5.3=2...(10) HB2 GLU 60 - HA GLN 359 OK 17 90 - 19 - 4.0/2210=3, 861/3.6=3, 5.8/130=2, 837/2.9=2...(7) QB GLU 114 - HA GLN 359 OK 12 100 - 12 - 3860/2.9=1, 512/5.0=1 QB GLU 114 - HA GLN 59 OK 11 100 - 12 - 3860/2.9=1, 512/4.9=1 HB2 PRO 112 - HA GLN 359 lone 9 96 - 9 - HB2 PRO 112 - HA GLN 59 lone 9 96 - 9 - QB GLN 105 - HA GLN 59 lone 9 92 - 9 - 461=1, 3.2/2210=1, 3603/3.6=1 QB GLN 105 - HA GLN 359 lone 9 92 - 9 - 461=1, 3.2/2210=1, 3603/3.6=1 HB2 LEU 118 - HA GLN 59 lone 6 97 - 7 - QB GLU 67 - HA GLN 359 lone 6 96 - 6 - HB2 LEU 118 - HA GLN 359 lone 6 97 - 6 - QB GLU 67 - HA GLN 59 lone 6 96 - 6 - QB GLU 85 - HA GLN 359 lone 3 95 - 3 - HG3 PRO 97 - HA GLN 59 lone 3 97 - 3 - QB GLU 85 - HA GLN 59 lone 3 95 - 3 - HG3 PRO 97 - HA GLN 359 lone 3 97 - 3 - QG GLU 90 - HA GLN 59 lone 3 57 - 5 - QG GLU 90 - HA GLN 359 lone 3 57 - 5 - HG3 PRO 98 - HA GLN 59 lone 3 99 - 3 - HG3 PRO 98 - HA GLN 359 lone 3 99 - 3 - HB2 PRO 112 - HA ARG 346 lone 2 52 - 4 - HB2 PRO 112 - HA ARG 46 lone 2 52 - 4 - HG3 PRO 40 - HA GLN 359 lone 2 100 - 2 - HG3 PRO 40 - HA GLN 59 lone 2 100 - 2 - HG2 PRO 109 - HA GLN 359 lone 2 100 - 2 - HG2 PRO 109 - HA GLN 59 lone 2 100 - 2 - QB GLN 59 - HA ARG 346 lone 1 58 - 2 - QB GLN 59 - HA ARG 46 lone 1 58 - 2 - QB PRO 75 - HA GLN 359 lone 1 81 - 1 - QB PRO 75 - HA GLN 59 lone 1 81 - 1 - HB3 PRO 38 - HA GLN 359 lone 1 57 - 1 - HB3 PRO 38 - HA GLN 59 lone 1 57 - 1 - QB GLN 105 - HA ARG 346 lone 1 48 - 1 - QB GLN 105 - HA ARG 46 lone 1 48 - 1 - HB2 LEU 118 - HA ARG 346 lone 1 53 - 1 - HB2 LEU 118 - HA ARG 46 lone 1 53 - 1 - HB2 GLU 60 - HA ARG 346 lone 1 47 - 1 - HB2 GLU 60 - HA ARG 46 lone 1 47 - 1 - HG3 PRO 97 - HA ARG 346 lone 0 53 - 1 - HG3 PRO 97 - HA ARG 46 lone 0 53 - 1 - HG3 PRO 40 - HA ARG 46 lone 0 58 - 1 - QB GLU 85 - HA ARG 46 lone 0 50 - 1 - HG3 PRO 40 - HA ARG 346 lone 0 58 - 1 - QB GLU 114 - HA ARG 46 lone 0 57 - 1 - QB GLU 114 - HA ARG 346 lone 0 57 - 1 - QB GLU 85 - HA ARG 346 lone 0 50 - 1 - QB GLU 67 - HA ARG 346 lone 0 52 - 1 - QB GLU 67 - HA ARG 46 lone 0 52 - 1 - HG2 PRO 109 - HA ARG 46 lone 0 57 - 1 - HG2 PRO 109 - HA ARG 346 lone 0 57 - 1 - QB PRO 75 - HA ARG 346 lone 0 40 - 1 - QB PRO 75 - HA ARG 46 lone 0 40 - 1 - QG GLU 90 - HA ARG 346 lone 0 27 - 1 - QG GLU 90 - HA ARG 46 lone 0 27 - 1 - HG3 PRO 98 - HA ARG 46 lone 0 55 - 0 - HG3 PRO 98 - HA ARG 346 lone 0 55 - 0 - HB3 PRO 38 - HA ARG 46 lone 0 27 - 0 - HB3 PRO 38 - HA ARG 346 lone 0 27 - 0 - Peak 129 from c13no.peaks (2.50, 3.96, 60.16 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.96: * HG2 GLN 59 + HA GLN 59 OK 89 100 - 89 - 4.0=77, 1.8/1316=16, 835/2.9=10, 2224/3.6=8...(14) HG2 GLN 59 + HA GLN 359 OK 66 100 - 67 - 132/2.5=12, 1.8/1316=12, 2204=10, 835/2.9=8...(23) HG3 GLN 64 - HA GLN 59 poor 9 83 - 11 - 3628/5.9=2, 835/2.9=2, 132/2.5=2, 4.9/2215=1 HG3 GLN 64 - HA GLN 359 poor 9 83 - 11 - 3628/5.8=2, 835/2.9=2, 132/2.5=2, 4.9/2215=1 HB3 CYS 69 - HA GLN 359 lone 6 99 - 6 - 2545/3.6=1 HB3 CYS 69 - HA GLN 59 lone 6 99 - 6 - HB3 CYS 69 - HA ARG 46 lone 4 56 - 6 - 2542/5.7=4, 311/7.8=1 HB3 CYS 69 - HA ARG 346 lone 3 56 - 6 - 2542/6.2=4, 311/8.1=1 HG2 GLN 59 - HA ARG 346 lone 2 58 - 3 - HG2 GLN 59 - HA ARG 46 lone 2 58 - 3 - HG3 GLN 64 - HA ARG 346 lone 1 41 - 3 - HG3 GLN 64 - HA ARG 46 lone 1 41 - 3 - Peak 130 from c13no.peaks (3.96, 2.11, 27.41 ppm; 3.14 A): 2 out of 26 assignments used, quality = 1.00: * HA GLN 59 + QB GLN 59 OK 100 100 - 100 - 2.5=100 HA GLN 59 + QB GLN 359 OK 58 100 - 59 - 128=9, 129/2.5=8, 1316/2.5=7, 4.0/132=6...(24) HA ALA 115 - QB GLN 59 OK 13 85 - 16 - 3.6/2211=2, ~839=1, 2.1/1685=1 HA ALA 115 - QB GLN 359 OK 13 85 - 15 - 3.6/2211=2, ~839=1, 2.1/1685=1 HA GLN 105 - QB GLN 59 OK 12 87 - 14 - 3.0/2212=2, 459=2, 2203/2.5=1, 2204/2.5=1 HA GLN 105 - QB GLN 359 OK 12 87 - 13 - 3.0/2212=2, 459=2, 2203/2.5=1, 3602/4.0=1 HA GLN 91 - QB GLN 359 lone 8 93 - 8 - 1860/3.9=1 HA GLN 91 - QB GLN 59 lone 8 93 - 8 - 1860/4.0=1 HA LEU 89 - QB GLN 59 lone 7 83 - 8 - HA PRO 112 - QB GLN 59 lone 7 73 - 9 - HA PRO 112 - QB GLN 359 lone 7 73 - 9 - QA GLY 106 - QB GLN 359 lone 7 100 - 7 - HA LEU 89 - QB GLN 359 lone 7 83 - 8 - QA GLY 106 - QB GLN 59 lone 7 100 - 7 - HA GLN 82 - QB GLN 359 lone 3 100 - 3 - HA GLN 82 - QB GLN 59 lone 3 100 - 3 - QA GLY 127 - QB GLN 59 lone 2 96 - 2 - QA GLY 127 - QB GLN 359 lone 2 96 - 2 - QA GLY 121 - QB GLN 59 lone 2 81 - 3 - QA GLY 121 - QB GLN 359 lone 2 81 - 3 - HA GLN 71 - QB GLN 359 lone 2 76 - 3 - HA GLN 71 - QB GLN 59 lone 2 76 - 3 - HA ARG 46 - QB GLN 359 lone 2 71 - 2 - HA ARG 46 - QB GLN 59 lone 2 71 - 2 - QD PRO 38 - QB GLN 359 lone 1 63 - 1 - QD PRO 38 - QB GLN 59 lone 1 63 - 1 - 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): 2 out of 6 assignments used, quality = 1.00: * HG2 GLN 59 + QB GLN 59 OK 100 100 - 100 - 2.5=100 HG2 GLN 59 + QB GLN 359 OK 63 100 - 63 - 1.8/2200=11, 2201=10, 129/2.5=8, 835/3.4=5...(31) HG3 GLN 64 - QB GLN 359 lone 8 83 - 10 - 3628/3.9=3, 835/3.4=1, 4.9/2214=1, 129/2.5=1 HG3 GLN 64 - QB GLN 59 lone 8 83 - 10 - 3628/4.0=3, 835/3.3=1, 129/2.5=1, 4.9/2214=1 HB3 CYS 69 - QB GLN 359 lone 5 99 - 5 - HB3 CYS 69 - QB GLN 59 lone 5 99 - 5 - 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 64 assignments used, quality = 0.99: * HB2 GLU 60 + HA GLU 60 OK 94 100 - 94 - 3.0=90, 138/4.2=6, 3.0/1324=6, 2250/3.0=5...(14) QB GLU 67 + HA GLU 67 OK 90 90 - 100 - 2.5=100 HB2 GLU 60 - HA GLU 360 OK 34 100 - 35 - 1.8/1323=4, 136=4, 3.0/2227=3, 3.0/1324=3...(14) QB GLU 67 - HA GLU 367 OK 33 90 - 37 - 951/3.0=4, 136=4, 2.5/1363=3, 2.5/1364=3...(18) QB GLN 59 - HA GLU 60 OK 32 90 - 36 - 5.6=14, 2212/3.0=7, ~2220=3, 3.3/831=3...(11) QB GLN 59 - HA GLU 360 OK 24 90 - 26 - 2212/3.0=4, 4.0/830=2, 3.3/831=2, 2213/3.6=2...(13) QB GLU 67 - HA GLU 360 OK 10 100 - 10 - 136=1 QB GLU 67 - HA GLU 60 lone 10 100 - 10 - 136=1 QB GLN 71 - HA GLU 367 poor 10 79 - 13 - 3.3/2481=3, ~2253=1, ~2482=1 QB GLN 71 - HA GLU 67 poor 9 79 - 12 - 3.3/2481=2, ~2253=1, ~2482=1 HB3 GLN 64 - HA GLU 67 poor 8 79 - 11 - 951/3.0=1 HB2 GLU 60 - HA GLU 367 lone 8 91 - 9 - 1.8/1323=1, 136=1 HB3 GLN 64 - HA GLU 367 poor 8 79 - 10 - 951/3.0=1, 1361/3.8=1 HB2 GLU 60 - HA GLU 67 lone 8 91 - 9 - 1.8/1323=1, 136=1 HB3 GLN 64 - HA GLU 360 lone 7 92 - 8 - HB3 GLN 64 - HA GLU 60 lone 7 92 - 7 - QB GLU 114 - HA GLU 360 lone 6 96 - 6 - QB GLU 114 - HA GLU 60 lone 6 96 - 6 - QB GLN 59 - HA GLU 367 lone 4 78 - 6 - QB GLN 59 - HA GLU 67 lone 4 78 - 6 - HB2 LEU 118 - HA GLU 367 lone 4 90 - 4 - QB GLN 71 - HA GLU 360 lone 4 92 - 4 - HB2 LEU 118 - HA GLU 67 lone 3 90 - 4 - QB GLN 71 - HA GLU 60 lone 3 92 - 4 - HG3 PRO 40 - HA GLU 360 lone 3 92 - 3 - HG3 PRO 40 - HA GLU 60 lone 3 92 - 3 - QB GLU 85 - HA GLU 367 lone 3 91 - 3 - QB GLU 114 - HA GLU 367 lone 3 84 - 3 - QB GLU 85 - HA GLU 67 lone 3 91 - 3 - HG3 PRO 40 - HA GLU 367 lone 3 79 - 3 - QB GLU 114 - HA GLU 67 lone 3 84 - 3 - HG3 PRO 40 - HA GLU 67 lone 3 79 - 3 - HB2 LEU 118 - HA GLU 60 lone 2 100 - 2 - HB2 LEU 118 - HA GLU 360 lone 2 100 - 2 - QG GLU 90 - HA GLU 367 lone 2 81 - 3 - QG GLU 90 - HA GLU 67 lone 2 81 - 3 - HG3 PRO 98 - HA GLU 360 lone 2 73 - 3 - HG3 PRO 98 - HA GLU 60 lone 2 73 - 3 - QB GLU 85 - HA GLU 360 lone 2 100 - 2 - QG GLU 53 - HA GLU 360 lone 2 65 - 3 - QG GLU 53 - HA GLU 60 lone 2 65 - 3 - QB GLU 85 - HA GLU 60 lone 2 100 - 2 - HB2 PRO 112 - HA GLU 360 lone 1 63 - 2 - HB2 PRO 112 - HA GLU 60 lone 1 63 - 2 - QG GLU 90 - HA GLU 360 lone 1 93 - 1 - QG GLU 90 - HA GLU 60 lone 1 93 - 1 - HG3 PRO 98 - HA GLU 67 lone 1 61 - 2 - HG3 PRO 98 - HA GLU 367 lone 1 61 - 2 - HG3 PRO 97 - HA GLU 60 lone 1 68 - 2 - HG3 PRO 97 - HA GLU 360 lone 1 68 - 2 - HG2 PRO 109 - HA GLU 360 lone 1 83 - 1 - HG2 PRO 109 - HA GLU 60 lone 1 83 - 1 - HG3 PRO 97 - HA GLU 367 lone 1 57 - 2 - HG3 PRO 97 - HA GLU 67 lone 1 57 - 2 - HB2 PRO 112 - HA GLU 367 lone 1 52 - 2 - HB2 PRO 112 - HA GLU 67 lone 1 52 - 1 - HG2 PRO 109 - HA GLU 67 lone 1 70 - 1 - HG2 PRO 109 - HA GLU 367 lone 1 70 - 1 - HG3 MET 83 - HA GLU 67 lone 1 61 - 1 - HG3 MET 83 - HA GLU 367 lone 1 61 - 1 - HG3 MET 83 - HA GLU 360 lone 0 73 - 1 - QG GLU 53 - HA GLU 67 lone 0 54 - 1 - HG3 MET 83 - HA GLU 60 lone 0 73 - 1 - QG GLU 53 - HA GLU 367 lone 0 54 - 1 - Peak 135 from c13no.peaks (2.41, 4.22, 59.32 ppm; 3.49 A): 6 out of 32 assignments used, quality = 0.94: * HG2 GLU 60 + HA GLU 60 OK 80 100 - 80 - 4.2=58, 138/3.0=14, 1.8/2226=11, 2245/3.0=9...(14) HG2 GLU 60 + HA GLU 360 OK 42 100 - 42 - 2227=8, 2245/3.0=6, 1.8/2226=5, 3.0/1323=4...(17) HB2 PRO 58 + HA GLU 60 OK 22 95 - 24 - 7.9=9, 4.1/831=3, 860/3.0=2, 890/3.6=2...(7) HB2 PRO 58 + HA GLU 360 OK 18 95 - 19 - 4.1/831=3, 3.0/2147=2, 890/3.6=2, 860/3.0=2...(10) HG2 GLU 60 + HA GLU 367 OK 10 91 - 11 - 2227=2, 138/2.5=1, 1.8/2226=1, 3.0/1323=1 HG2 GLU 60 + HA GLU 67 OK 10 91 - 11 - 2227=2, 138/2.5=1, 1.8/2226=1, 3.0/1323=1 HB2 PRO 58 - HA GLU 367 lone 8 82 - 9 - 138/2.5=1, 3.0/2147=1 HB2 PRO 58 - HA GLU 67 lone 7 82 - 9 - 138/2.5=1, 3.0/2147=1 QG GLN 105 - HA GLU 360 lone 7 99 - 7 - 3605/3.0=1 QG GLN 105 - HA GLU 60 lone 7 99 - 7 - 3605/3.0=1 HB2 PRO 98 - HA GLU 360 lone 5 99 - 5 - HB2 PRO 98 - HA GLU 60 lone 5 99 - 5 - HG2 GLU 114 - HA GLU 360 lone 4 90 - 4 - HG2 GLU 114 - HA GLU 60 lone 4 90 - 4 - HG2 GLU 76 - HA GLU 360 lone 3 85 - 4 - HG2 GLU 76 - HA GLU 60 lone 3 85 - 4 - HB2 PRO 98 - HA GLU 367 lone 2 89 - 3 - HB2 PRO 98 - HA GLU 67 lone 2 89 - 3 - HG2 GLU 114 - HA GLU 367 lone 2 78 - 3 - HG2 GLU 114 - HA GLU 67 lone 2 78 - 3 - HG2 GLU 85 - HA GLU 67 lone 2 78 - 2 - HG2 GLU 85 - HA GLU 367 lone 2 78 - 2 - QG GLN 105 - HA GLU 367 lone 2 89 - 2 - QG GLN 105 - HA GLU 67 lone 2 89 - 2 - HG2 GLU 76 - HA GLU 367 lone 2 72 - 2 - HG2 GLU 76 - HA GLU 67 lone 2 72 - 2 - HG2 GLU 85 - HA GLU 360 lone 1 90 - 1 - HG2 GLU 85 - HA GLU 60 lone 1 90 - 1 - HG2 GLU 81 - HA GLU 360 lone 1 97 - 1 - HG2 GLU 81 - HA GLU 60 lone 1 97 - 1 - HG2 GLU 81 - HA GLU 67 lone 1 85 - 1 - HG2 GLU 81 - HA GLU 367 lone 1 85 - 1 - Peak 136 from c13no.peaks (4.22, 2.12, 29.34 ppm; 2.96 A): 2 out of 36 assignments used, quality = 1.00: * HA GLU 60 + HB2 GLU 60 OK 99 100 - 99 - 3.0=99 HA GLU 67 + QB GLU 67 OK 93 93 - 100 - 2.5=100 HA GLU 60 - HB2 GLU 360 OK 36 100 - 36 - 1323/1.8=5, 134=3, 2227/3.0=3, 1324/3.0=3...(14) HA GLU 67 - QB GLU 367 OK 35 93 - 38 - 3.0/951=4, 1363/2.5=3, 2475/3.4=3, 1364/2.5=3...(18) HA3 GLY 57 - HB2 GLU 360 OK 12 92 - 13 - 2228/1.8=2, ~824=1, 2.9/823=1, 5.7/2236=1...(6) HA3 GLY 57 - HB2 GLU 60 OK 12 92 - 13 - 2228/1.8=2, ~824=1, 2.9/823=1, 5.7/2236=1...(6) HA GLU 60 - QB GLU 367 OK 10 98 - 10 - 134=1 HA GLU 60 - QB GLU 67 OK 10 98 - 10 - 134=1 HA GLU 67 - HB2 GLU 360 lone 9 97 - 9 - 1323/1.8=1 HA GLU 67 - HB2 GLU 60 lone 9 97 - 9 - 1323/1.8=1 HA GLU 67 - HB3 GLN 364 poor 6 51 - 12 - 3.0/951=1, 4.0/1361=1 HA GLU 67 - HB3 GLN 64 poor 6 51 - 12 - 3.0/951=1, 4.0/1361=1, ~214=1 HA ALA 117 - HB2 GLU 360 lone 5 87 - 5 - HA ALA 117 - HB2 GLU 60 lone 5 87 - 5 - HA2 GLY 39 - HB2 GLU 360 lone 5 96 - 5 - HA GLU 60 - HB3 GLN 364 lone 5 56 - 8 - 2247/3.7=1 HA2 GLY 39 - HB2 GLU 60 lone 4 96 - 5 - HA GLU 60 - HB3 GLN 64 lone 4 56 - 8 - 2247/4.0=1 HA3 GLY 57 - QB GLU 367 lone 4 87 - 4 - HA2 GLY 39 - QB GLU 367 lone 4 91 - 4 - HA2 GLY 39 - QB GLU 67 lone 4 91 - 4 - HA3 GLY 57 - QB GLU 67 lone 4 87 - 4 - HA ALA 117 - QB GLU 367 lone 3 82 - 4 - HA GLU 53 - HB2 GLU 360 lone 3 97 - 3 - HA ALA 117 - QB GLU 67 lone 3 82 - 3 - HA GLU 53 - HB2 GLU 60 lone 3 97 - 3 - HA3 GLY 57 - HB3 GLN 364 lone 2 47 - 5 - HA3 GLY 57 - HB3 GLN 64 lone 2 47 - 5 - HA GLU 53 - HB3 GLN 364 lone 2 52 - 3 - HA GLU 53 - HB3 GLN 64 lone 2 52 - 3 - HA ALA 117 - HB3 GLN 364 lone 1 43 - 3 - HA ALA 117 - HB3 GLN 64 lone 1 43 - 3 - HA GLU 53 - QB GLU 367 lone 1 94 - 1 - HA GLU 53 - QB GLU 67 lone 1 94 - 1 - HA2 GLY 39 - HB3 GLN 364 lone 1 50 - 2 - HA2 GLY 39 - HB3 GLN 64 lone 1 50 - 1 - Peak 137 from c13no.peaks (2.12, 2.12, 29.34 ppm; diagonal): 3 out of 3 assignments used, quality = 1.00: * HB2 GLU 60 + HB2 GLU 60 OK 100 100 - 100 QB GLU 67 + QB GLU 67 OK 97 97 - 100 HB3 GLN 64 + HB3 GLN 64 OK 47 47 - 100 Peak 138 from c13no.peaks (2.41, 2.12, 29.34 ppm; 2.74 A): 2 out of 48 assignments used, quality = 0.86: * HG2 GLU 60 + HB2 GLU 60 OK 83 100 - 83 - 3.0=76, 298/1.8=7, 2227/3.0=6, 2245/4.0=4...(11) HG2 GLU 60 + HB2 GLU 360 OK 18 100 - 19 - 2227/3.0=3, 2245/4.1=3, 298/1.8=2, ~1324=1...(7) HB2 PRO 58 - HB2 GLU 60 lone 9 95 - 9 - 135/3.0=1, 4.1/837=1 HB2 PRO 58 - HB2 GLU 360 lone 9 95 - 9 - 135/3.0=1 HG2 GLU 60 - QB GLU 367 lone 7 98 - 7 - HG2 GLU 60 - QB GLU 67 lone 6 98 - 7 - HB2 PRO 58 - QB GLU 367 lone 6 90 - 7 - HB2 PRO 58 - QB GLU 67 lone 6 90 - 6 - HG2 GLU 60 - HB3 GLN 364 lone 4 56 - 7 - 2242/4.6=3 HG2 GLU 60 - HB3 GLN 64 lone 4 56 - 6 - 2242/4.6=3 QG GLN 105 - HB2 GLU 360 lone 3 99 - 3 - QG GLN 105 - HB2 GLU 60 lone 3 99 - 3 - HG2 GLU 114 - HB2 GLU 360 lone 3 90 - 3 - HG2 GLU 114 - HB2 GLU 60 lone 3 90 - 3 - HG2 GLU 114 - QB GLU 367 lone 2 86 - 2 - HG2 GLU 114 - QB GLU 67 lone 2 86 - 2 - HG2 GLU 85 - QB GLU 367 lone 2 86 - 2 - HG2 GLU 85 - QB GLU 67 lone 2 86 - 2 - HB2 PRO 58 - HB3 GLN 364 lone 2 49 - 4 - HB2 PRO 58 - HB3 GLN 64 lone 2 49 - 4 - HB2 PRO 98 - HB2 GLU 360 lone 2 99 - 2 - HB2 PRO 98 - HB2 GLU 60 lone 2 99 - 2 - QG GLN 105 - QB GLU 67 lone 2 96 - 2 - QG GLN 105 - QB GLU 367 lone 2 96 - 2 - HB2 PRO 98 - QB GLU 367 lone 1 96 - 1 - HB2 PRO 98 - QB GLU 67 lone 1 96 - 1 - HG2 GLU 76 - HB2 GLU 360 lone 1 85 - 1 - HG2 GLU 76 - HB2 GLU 60 lone 1 85 - 1 - HG2 GLU 76 - QB GLU 367 lone 1 80 - 1 - HG2 GLU 76 - QB GLU 67 lone 1 80 - 1 - HG2 GLU 85 - HB2 GLU 360 lone 1 90 - 1 - HG2 GLU 85 - HB2 GLU 60 lone 1 90 - 1 - HG2 GLU 81 - HB2 GLU 360 lone 0 97 - 0 - HG2 GLU 81 - HB2 GLU 60 lone 0 97 - 0 - HG2 GLU 114 - HB3 GLN 364 lone 0 45 - 1 - HG2 GLU 114 - HB3 GLN 64 lone 0 45 - 1 - HG2 GLU 81 - QB GLU 67 lone 0 93 - 0 - HG2 GLU 81 - QB GLU 367 lone 0 93 - 0 - HB2 PRO 98 - HB3 GLN 364 lone 0 54 - 0 - HB2 PRO 98 - HB3 GLN 64 lone 0 54 - 0 - QG GLN 105 - HB3 GLN 364 lone 0 55 - 0 - QG GLN 105 - HB3 GLN 64 lone 0 55 - 0 - HG2 GLU 85 - HB3 GLN 364 lone 0 45 - 0 - HG2 GLU 85 - HB3 GLN 64 lone 0 45 - 0 - HG2 GLU 76 - HB3 GLN 364 lone 0 42 - 0 - HG2 GLU 76 - HB3 GLN 64 lone 0 42 - 0 - HG2 GLU 81 - HB3 GLN 364 lone 0 51 - 0 - HG2 GLU 81 - HB3 GLN 64 lone 0 51 - 0 - 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 54 assignments used, quality = 1.00: * QB ALA 61 + HA ALA 61 OK 100 100 - 100 - 2.1=100 QB ALA 61 - HA ALA 361 OK 36 100 - 37 - 141=8, 1669/3.0=5, 882/3.6=4, 2.9/873=4...(13) HB3 PRO 109 - HA ARG 108 OK 16 72 - 22 - 6.0=11, ~501=2, ~3706=2 HB3 PRO 109 - HA GLN 407 OK 13 94 - 14 - ~529=2, ~3616=2, 3700/2.9=2, ~1234=1 HB3 PRO 109 - HA GLN 107 OK 13 94 - 13 - ~3616=2, ~529=2, 3700/2.9=2, ~1234=1...(6) HB3 PRO 112 - HA ALA 361 OK 12 92 - 13 - 3791/6.4=2, 882/3.6=1, 3751/6.4=1, 892/3.0=1 HB3 PRO 112 - HA ALA 61 OK 12 92 - 13 - 3791/6.3=2, 882/3.6=1, 3751/6.3=1, 892/3.0=1 HB3 PRO 109 - HA ARG 408 OK 11 72 - 15 - 1018/4.8=2, ~501=2, ~3706=1, ~3709=1 HB2 ARG 74 - HA ARG 408 poor 7 40 - 19 - 4.0/312=3, ~1250=2, 1248/2.9=2, 4.5/2690=2...(10) HB2 ARG 74 - HA ARG 108 poor 7 40 - 18 - 4.0/312=3, ~1250=2, 1248/3.0=2, 4.5/2690=2...(10) HB3 GLU 113 - HA ALA 361 lone 5 71 - 7 - ~1608=2 HB2 ARG 74 - HA GLN 407 lone 5 57 - 9 - 1248/3.6=2, 3.2/3620=1, ~2674=1 HB2 ARG 74 - HA GLN 107 lone 5 57 - 9 - 1248/3.6=2, 3.2/3620=1, ~2674=1 HB3 GLU 113 - HA ALA 61 lone 5 71 - 7 - ~1608=2 HB3 PRO 112 - HA ARG 408 lone 5 63 - 7 - HB3 PRO 112 - HA ARG 108 lone 4 63 - 7 - QB ALA 61 - HA GLN 407 lone 4 96 - 4 - QB ALA 61 - HA GLN 107 lone 4 96 - 4 - HB3 PRO 112 - HA GLN 407 lone 4 85 - 5 - HB3 PRO 112 - HA GLN 107 lone 4 85 - 5 - HG LEU 96 - HA GLN 107 lone 3 78 - 4 - ~3619=3 QB ALA 61 - HA ARG 408 lone 3 75 - 4 - QB ALA 61 - HA ARG 108 lone 3 75 - 4 - HG LEU 96 - HA GLN 407 lone 3 78 - 4 - ~3619=2 HG LEU 96 - HA ALA 361 lone 3 85 - 4 - HG LEU 96 - HA ALA 61 lone 3 85 - 4 - HB3 PRO 109 - HA ALA 361 lone 3 99 - 3 - HB3 PRO 109 - HA ALA 61 lone 3 99 - 3 - HB3 ARG 103 - HA GLN 107 lone 2 69 - 3 - HB3 ARG 103 - HA GLN 407 lone 2 69 - 3 - HB2 ARG 124 - HA ARG 408 lone 2 74 - 2 - HB2 ARG 124 - HA ARG 108 lone 2 74 - 2 - HB2 ARG 124 - HA GLN 407 lone 1 96 - 1 - HB2 ARG 124 - HA GLN 107 lone 1 96 - 1 - HB2 ARG 124 - HA ALA 361 lone 1 100 - 1 - HB2 ARG 74 - HA ALA 361 lone 1 63 - 2 - HB2 LYS 80 - HA ALA 361 lone 1 83 - 2 - HB2 ARG 124 - HA ALA 61 lone 1 100 - 1 - HB2 LYS 80 - HA ALA 61 lone 1 83 - 1 - HB2 ARG 74 - HA ALA 61 lone 1 63 - 2 - HB3 ARG 103 - HA ALA 361 lone 1 76 - 2 - HB3 ARG 103 - HA ALA 61 lone 1 76 - 1 - HB3 GLU 113 - HA ARG 408 lone 1 46 - 2 - HB3 GLU 113 - HA ARG 108 lone 1 46 - 2 - HB3 GLU 113 - HA GLN 407 lone 1 64 - 1 - HB3 GLU 113 - HA GLN 107 lone 1 64 - 1 - HB3 ARG 103 - HA ARG 108 lone 1 49 - 1 - HB3 ARG 103 - HA ARG 408 lone 1 49 - 1 - HB2 LYS 80 - HA ARG 408 lone 1 55 - 1 - HB2 LYS 80 - HA ARG 108 lone 1 55 - 1 - HG LEU 96 - HA ARG 108 lone 1 57 - 1 - HG LEU 96 - HA ARG 408 lone 0 57 - 1 - HB2 LYS 80 - HA GLN 107 lone 0 76 - 0 - HB2 LYS 80 - HA GLN 407 lone 0 76 - 0 - Peak 141 from c13no.peaks (4.32, 1.89, 19.36 ppm; 2.95 A): 1 out of 14 assignments used, quality = 1.00: * HA ALA 61 + QB ALA 61 OK 100 100 - 100 - 2.1=100 HA ALA 61 - QB ALA 361 OK 36 100 - 36 - 3.0/1669=6, 140=6, 3.6/882=4, 873/2.9=4...(14) HB THR 56 - QB ALA 361 OK 13 68 - 18 - 2.1/1600=4, 5.8/2112=2, 873/2.9=2, 8.9/1605=2...(8) HB THR 56 - QB ALA 61 OK 12 68 - 18 - 2.1/1600=4, 5.8/2112=2, 873/2.9=2, 8.9/1605=2...(8) HB2 SER 111 - QB ALA 361 lone 6 99 - 6 - HB2 SER 111 - QB ALA 61 lone 6 99 - 6 - HA ARG 108 - QB ALA 361 lone 4 100 - 4 - HA ARG 108 - QB ALA 61 lone 4 100 - 4 - HA GLN 107 - QB ALA 361 lone 4 97 - 4 - HA GLN 107 - QB ALA 61 lone 4 97 - 4 - HA LEU 122 - QB ALA 361 lone 4 99 - 4 - HA LEU 122 - QB ALA 61 lone 4 99 - 4 - HA ARG 123 - QB ALA 361 lone 3 97 - 3 - HA ARG 123 - QB ALA 61 lone 3 97 - 3 - 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): 4 out of 56 assignments used, quality = 1.00: * HB2 LEU 62 + HA LEU 62 OK 100 100 - 100 - 3.0=100 HB2 LEU 45 + HA LEU 45 OK 82 82 - 100 - 3.0=100 HB2 LEU 62 + HA LEU 362 OK 71 100 - 71 - 1.8/2287=7, 2286/2.9=6, 3.1/146=6, 883/2.9=6...(39) HB2 LEU 45 + HA LEU 345 OK 52 82 - 64 - 685/3.0=5, 45/3.0=5, 1.8/755=5, 1872/3.6=4...(36) HB2 LEU 45 - HA LEU 362 OK 34 100 - 34 - 883/2.9=3, 2286/2.9=3, 151/4.0=2, 1.8/145=2...(14) HB2 LEU 45 - HA LEU 62 OK 33 100 - 33 - 883/3.0=3, 2286/3.0=3, 151/4.0=2, 1.8/145=2...(14) HB2 LEU 62 - HA LEU 45 OK 27 83 - 33 - 1.8/2287=3, 45/3.0=3, 3.1/146=2, 685/2.9=2...(13) HB2 LEU 62 - HA LEU 345 OK 27 83 - 33 - 1.8/2287=3, 45/3.0=3, 3.1/146=2, 685/3.0=2...(13) QB LEU 84 - HA LEU 362 OK 19 100 - 19 - 319=2, 2939/4.0=2, 2.3/816=2, 2285/2.9=1...(7) QB LEU 84 - HA LEU 62 OK 19 100 - 19 - 319=2, 2939/4.0=2, 2.3/816=2, 2285/3.0=1...(6) QB LEU 84 - HA LEU 345 OK 14 82 - 17 - 319=2, 2.3/816=2, 2.5/812=1 QB LEU 84 - HA LEU 45 OK 14 82 - 16 - 319=2, 2.3/816=2, 2.5/812=1 HG LEU 89 - HA LEU 345 OK 12 60 - 20 - 3181/3.9=2, 2.1/764=1, ~1947=1, ~1946=1...(8) HG LEU 89 - HA LEU 45 OK 12 60 - 19 - 3181/4.0=2, 2.1/764=1, ~1947=1, ~1946=1...(8) QD LYS 80 - HA LEU 345 OK 11 76 - 15 - 2853/3.9=2, 45/3.0=1 HG LEU 89 - HA LEU 362 OK 11 81 - 14 - 3.0/2287=1 HB2 LEU 86 - HA LEU 362 OK 11 96 - 12 - HB2 LEU 86 - HA LEU 62 OK 11 96 - 12 - 3.2/383=1 QD LYS 80 - HA LEU 45 OK 11 76 - 15 - 2853/4.0=2, 45/3.0=1 HG LEU 89 - HA LEU 62 OK 11 81 - 14 - 3.0/2287=1 QE MET 83 - HA LEU 362 poor 9 81 - 11 - 1639=2, 1635/4.0=2 QE MET 83 - HA LEU 62 poor 8 81 - 10 - 1639=2, 1635/4.0=2 QD LYS 80 - HA LEU 362 lone 8 97 - 8 - QD LYS 80 - HA LEU 62 lone 8 97 - 8 - HB2 LEU 86 - HA LEU 45 lone 7 75 - 9 - 3.2/383=1 HB2 LEU 86 - HA LEU 345 lone 7 75 - 9 - QE MET 83 - HA LEU 345 lone 5 60 - 8 - 1639=1 QE MET 83 - HA LEU 45 lone 5 60 - 8 - 1639=1 HG3 PRO 109 - HA LEU 362 lone 4 100 - 4 - HG3 PRO 109 - HA LEU 62 lone 4 100 - 4 - HG2 ARG 70 - HA LEU 345 lone 3 79 - 4 - HG2 ARG 70 - HA LEU 45 lone 3 79 - 4 - HG2 ARG 70 - HA LEU 362 lone 3 99 - 3 - HG2 ARG 70 - HA LEU 62 lone 3 99 - 3 - HG2 ARG 78 - HA LEU 362 lone 2 90 - 2 - HG3 PRO 109 - HA LEU 345 lone 2 82 - 2 - HG3 PRO 109 - HA LEU 45 lone 2 82 - 2 - HB2 ARG 108 - HA LEU 362 lone 2 97 - 2 - HG2 ARG 78 - HA LEU 62 lone 2 90 - 2 - HB2 ARG 108 - HA LEU 62 lone 2 97 - 2 - HG2 ARG 78 - HA LEU 345 lone 1 69 - 2 - HG2 ARG 78 - HA LEU 45 lone 1 69 - 2 - HB2 ARG 108 - HA LEU 45 lone 1 76 - 2 - HB2 ARG 108 - HA LEU 345 lone 1 76 - 2 - HG3 ARG 103 - HA LEU 45 lone 1 79 - 2 - HG3 ARG 123 - HA LEU 362 lone 1 100 - 1 - HG3 ARG 103 - HA LEU 345 lone 1 79 - 2 - HG3 ARG 123 - HA LEU 62 lone 1 100 - 1 - HG3 ARG 103 - HA LEU 362 lone 1 98 - 1 - HG3 ARG 103 - HA LEU 62 lone 1 98 - 1 - HG3 ARG 123 - HA LEU 45 lone 1 83 - 1 - HG3 ARG 123 - HA LEU 345 lone 1 83 - 1 - ?HB3 LEU 73 - HA LEU 362 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 62 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 345 lone 0 20 - 0 - ?HB3 LEU 73 - HA LEU 45 lone 0 20 - 0 - Peak 145 from c13no.peaks (1.39, 3.78, 58.45 ppm; 3.38 A): 4 out of 20 assignments used, quality = 0.99: HB3 LEU 45 + HA LEU 45 OK 82 82 - 100 - 3.0=100 * HG LEU 62 + HA LEU 62 OK 72 100 - 72 - 4.3=50, 884/3.0=7, 2.1/147=7, ~889=6...(14) HG LEU 62 + HA LEU 362 OK 71 100 - 71 - 2283/2.9=9, 2.1/146=7, 884/2.9=7, 2279/4.0=6...(32) HB3 LEU 45 + HA LEU 345 OK 53 82 - 65 - 667/3.6=6, 755=6, 1870/3.0=5, 1947/3.9=5...(36) HB3 LEU 45 - HA LEU 362 OK 31 100 - 31 - 884/2.9=3, 45/2.9=3, 755=3, 2263/4.0=2...(12) HB3 LEU 45 - HA LEU 62 OK 31 100 - 31 - 884/3.0=3, 45/3.0=3, 755=3, 2263/4.0=2...(12) HG LEU 62 - HA LEU 345 OK 25 83 - 31 - 2.1/146=3, 2.1/147=2, 2281/3.0=2, 3.0/2287=2...(15) HG LEU 62 - HA LEU 45 OK 25 83 - 31 - 2.1/146=3, 2.1/147=2, 2281/3.0=2, 3.0/2287=2...(15) QB ALA 115 - HA LEU 362 OK 18 96 - 19 - 1678/4.0=4, 1682/2.9=3, 2272/4.0=2, 884/2.9=2 QB ALA 115 - HA LEU 62 OK 18 96 - 18 - 1678/4.0=4, 1682/3.0=2, 2272/4.0=2, 884/3.0=2 HB3 LEU 93 - HA LEU 362 OK 14 73 - 19 - 884/2.9=2, ~3281=1, 4.0/2294=1 HB3 LEU 93 - HA LEU 62 OK 13 73 - 18 - 884/3.0=2, ~3281=1 HB3 LEU 93 - HA LEU 345 OK 12 54 - 21 - 1.8/392=1, 871=1, ~3257=1, ~684=1...(7) HB3 LEU 93 - HA LEU 45 OK 11 54 - 21 - 1.8/392=1, 871=1, ~3257=1, ~684=1...(7) QB ALA 115 - HA LEU 345 lone 3 75 - 5 - QB ALA 115 - HA LEU 45 lone 3 75 - 5 - ?HB3 LEU 73 - HA LEU 362 lone 1 78 - 1 - ?HB3 LEU 73 - HA LEU 62 lone 1 78 - 1 - ?HB3 LEU 73 - HA LEU 345 lone 0 57 - 1 - ?HB3 LEU 73 - HA LEU 45 lone 0 57 - 1 - Peak 146 from c13no.peaks (0.48, 3.78, 58.45 ppm; 4.19 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 62 + HA LEU 62 OK 100 100 - 100 - 4.0=100 QD1 LEU 62 + HA LEU 362 OK 88 100 - 88 - 770/2.9=14, 889/2.9=14, 2260/4.0=12, 2279/3.7=11...(34) QD1 LEU 62 - HA LEU 45 OK 34 83 - 41 - 151/3.0=5, 2272/3.0=3, 2.1/147=3, 3.1/2287=3...(22) QD1 LEU 62 - HA LEU 345 OK 33 83 - 40 - 151/3.0=5, 2272/3.0=3, 2.1/147=3, 3.1/2287=3...(23) ?HB3 LEU 73 - HA LEU 362 OK 13 68 - 18 - 889/2.9=3, 2279/3.7=3, 1596/4.8=2, 770/2.9=2...(7) ?HB3 LEU 73 - HA LEU 62 OK 12 68 - 18 - 889/3.0=3, 1596/4.6=2, 2260/4.0=2, 770/3.0=2...(7) ?HB3 LEU 73 - HA LEU 45 lone 1 50 - 1 - ?HB3 LEU 73 - HA LEU 345 lone 1 50 - 1 - Peak 147 from c13no.peaks (0.29, 3.78, 58.45 ppm; 3.49 A): 2 out of 16 assignments used, quality = 0.96: * QD2 LEU 62 + HA LEU 62 OK 84 100 - 84 - 4.0=67, 888/3.0=8, ~889=6, 904/3.6=6...(16) QD2 LEU 62 + HA LEU 362 OK 76 100 - 76 - 2260/4.0=9, 2264/2.9=8, 2.1/146=8, 888/2.9=7...(32) QD1 LEU 73 - HA LEU 362 OK 30 100 - 30 - ~1781=5, 2284/2.9=3, 2278/3.7=3, 2269/4.0=3...(8) QD1 LEU 73 - HA LEU 62 OK 29 100 - 29 - ~1781=5, 2284/3.0=3, 2269/4.0=2, 888/3.0=2...(8) QD2 LEU 62 - HA LEU 45 OK 28 83 - 33 - 2.1/146=3, 2263/3.0=3, 779=2, 3.1/2287=2...(13) HB3 ARG 44 - HA LEU 345 OK 28 79 - 35 - ~692=4, 1815/6.7=3, 1151/5.3=3, 1848/3.0=3...(15) QD2 LEU 62 - HA LEU 345 OK 27 83 - 33 - 2.1/146=3, 2263/3.0=3, 779=2, 3.1/2287=2...(13) HB3 ARG 44 - HA LEU 45 OK 25 79 - 32 - 6.1=19, ~692=5, 708/6.3=3, 152/3.0=2...(7) HB3 ARG 44 - HA LEU 362 OK 19 98 - 20 - 888/2.9=2, 904/3.6=2, 2284/2.9=2, 2278/3.7=1...(10) HB3 ARG 44 - HA LEU 62 OK 19 98 - 19 - 888/3.0=2, 904/3.6=1, 2284/3.0=1, ~879=1...(10) QD1 LEU 73 - HA LEU 345 OK 14 82 - 17 - ~691=4, 1927/3.6=1 QD1 LEU 73 - HA LEU 45 OK 13 82 - 16 - ~691=4, 1927/3.6=1 ?HB3 LEU 73 - HA LEU 345 lone 0 28 - 1 - ?HB3 LEU 73 - HA LEU 45 lone 0 28 - 1 - ?HB3 LEU 73 - HA LEU 362 lone 0 40 - 1 - ?HB3 LEU 73 - HA LEU 62 lone 0 40 - 1 - Peak 148 from c13no.peaks (3.78, 1.75, 42.19 ppm; 3.58 A): 4 out of 44 assignments used, quality = 1.00: * HA LEU 62 + HB2 LEU 62 OK 100 100 - 100 - 3.0=100 HA LEU 45 + HB2 LEU 45 OK 86 86 - 100 - 3.0=100 HA LEU 62 + HB2 LEU 362 OK 76 100 - 76 - 2287/1.8=8, 146/3.1=7, 3.0/2286=7, 3.0/883=6...(40) HA LEU 45 + HB2 LEU 345 OK 59 86 - 69 - 2.9/685=6, 3.0/45=5, 3.6/1872=5, 746/1.8=5...(39) HA LEU 62 - HB2 LEU 345 OK 37 100 - 37 - 3.0/883=3, 3.0/2286=3, 4.0/151=3, 145/1.8=3...(18) HA LEU 62 - HB2 LEU 45 OK 37 100 - 37 - 3.0/883=3, 3.0/2286=3, 4.0/151=3, 145/1.8=2...(18) HA LEU 45 - HB2 LEU 362 OK 32 87 - 37 - 2287/1.8=3, 3.0/45=3, 146/3.1=3, 2.9/685=2...(15) HA LEU 45 - HB2 LEU 62 OK 32 87 - 37 - 2287/1.8=3, 3.0/45=3, 146/3.1=3, 2.9/685=2...(15) HD3 PRO 112 - HB2 LEU 362 OK 30 71 - 42 - ~3748=4, ~3750=4, ~3791=4, ~3792=4...(20) HD3 PRO 112 - HB2 LEU 62 OK 30 71 - 42 - ~3748=4, ~3750=4, ~3791=4, ~3792=3...(20) HA GLU 113 - HB2 LEU 362 OK 27 89 - 30 - 3837/3.1=7, 3836/3.1=4, ~1274=3, ~2307=3...(10) HA GLU 113 - HB2 LEU 62 OK 26 89 - 30 - 3837/3.1=7, 3836/3.1=4, ~1274=3, ~2307=3...(10) HA LYS 80 - HB2 LEU 345 OK 22 98 - 23 - 284=2, 2861/3.1=2, 283/3.0=2, 3.0/289=2...(11) HA LYS 80 - HB2 LEU 45 OK 22 98 - 23 - 284=2, 2861/3.1=2, 283/3.0=2, 3.0/289=2...(10) HA LEU 93 - HB2 LEU 345 OK 16 60 - 26 - 3.9/3270=3, 3.9/3266=2, 755/1.8=2, 3274/3.0=2...(10) HA LEU 93 - HB2 LEU 45 OK 15 60 - 26 - 3.9/3270=3, 3.9/3266=2, 755/1.8=2, 3274/3.0=2...(10) HA LEU 84 - HB2 LEU 362 OK 15 87 - 17 - 2940/3.1=3, ~2939=2, 316=1, ~1081=1...(6) HA LEU 84 - HB2 LEU 62 OK 15 87 - 17 - 2940/3.1=2, ~2939=2, 316=1, ~1081=1...(6) HA2 GLY 94 - HB2 LEU 362 OK 14 99 - 14 - 3309/4.0=1 HA2 GLY 94 - HB2 LEU 62 OK 14 99 - 14 - 3309/3.8=1 HA LEU 93 - HB2 LEU 362 OK 13 60 - 21 - ~1173=2, 3.9/3270=2, 3.9/3266=2, ~2313=1...(8) HA2 GLY 94 - HB2 LEU 345 OK 12 99 - 12 - 6.1/3270=1, 6.1/3266=1 HA LEU 93 - HB2 LEU 62 OK 12 60 - 20 - ~1173=2, 3.9/3270=2, 3.9/3266=2, ~2313=1...(8) HA2 GLY 94 - HB2 LEU 45 OK 12 99 - 12 - 6.1/3270=1, 6.1/3266=1 HA LEU 84 - HB2 LEU 345 OK 11 86 - 13 - 316=1 HA LEU 84 - HB2 LEU 45 OK 11 86 - 13 - 316=1 HA ARG 66 - HB2 LEU 362 OK 11 85 - 13 - ~948=2, 3837/3.1=1, 3836/3.1=1, ~2293=1 HA ARG 66 - HB2 LEU 62 OK 11 85 - 12 - ~948=2, 3837/3.1=1, 3836/3.1=1, ~2293=1 HA3 GLY 94 - HB2 LEU 362 poor 10 73 - 13 - 3305/4.0=1 HA3 GLY 94 - HB2 LEU 62 poor 9 73 - 13 - HA3 GLY 94 - HB2 LEU 345 poor 9 73 - 12 - 6.1/3270=1, 6.1/3266=1, 755/1.8=1 HA3 GLY 94 - HB2 LEU 45 poor 9 73 - 12 - 6.1/3270=1, 6.1/3266=1, 755/1.8=1 HA LYS 80 - HB2 LEU 362 lone 8 98 - 8 - HA LYS 80 - HB2 LEU 62 lone 8 98 - 8 - HA ARG 66 - HB2 LEU 345 lone 3 84 - 4 - HA ARG 66 - HB2 LEU 45 lone 3 84 - 4 - HA GLU 113 - HB2 LEU 345 lone 3 88 - 3 - HA GLU 113 - HB2 LEU 45 lone 3 88 - 3 - HD3 PRO 112 - HB2 LEU 345 lone 3 70 - 4 - HD3 PRO 112 - HB2 LEU 45 lone 3 70 - 4 - HA VAL 104 - HB2 LEU 362 lone 2 90 - 2 - HA VAL 104 - HB2 LEU 62 lone 2 90 - 2 - HA VAL 104 - HB2 LEU 45 lone 1 90 - 1 - HA VAL 104 - HB2 LEU 345 lone 1 90 - 1 - 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): 4 out of 20 assignments used, quality = 1.00: HB3 LEU 45 + HB2 LEU 45 OK 100 100 - 100 - 1.8=100 * HG LEU 62 + HB2 LEU 62 OK 92 100 - 92 - 3.0=90, 884/3.8=4, 145/3.0=3, 5.5/899=2...(8) HG LEU 62 + HB2 LEU 362 OK 66 100 - 66 - 2283/1.8=9, 2.1/151=6, 2279/3.1=5, ~770=5...(34) HB3 LEU 45 + HB2 LEU 345 OK 54 100 - 54 - 45=7, 1947/3.1=4, 1942/3.1=4, 47/3.0=4...(25) HB3 LEU 45 - HB2 LEU 362 OK 29 100 - 29 - 45=4, 2263/3.1=2, 2272/3.1=2, ~2286=2...(10) HB3 LEU 45 - HB2 LEU 62 OK 29 100 - 29 - 45=4, 2263/3.1=2, 884/3.8=2, 2272/3.1=2...(10) HG LEU 62 - HB2 LEU 345 OK 24 100 - 24 - 2.1/151=3, 2281=2, 3.0/2286=2, 2.1/780=2...(10) HG LEU 62 - HB2 LEU 45 OK 24 100 - 24 - 2.1/151=3, 2281=2, 3.0/2286=2, 2.1/780=2...(9) QB ALA 115 - HB2 LEU 362 OK 19 96 - 20 - 1678/3.1=3, 1682=3, 2272/3.1=2, ~1288=2...(8) QB ALA 115 - HB2 LEU 62 OK 19 96 - 20 - 1678/3.1=3, 1682=3, 2272/3.1=2, ~1288=2...(8) HB3 LEU 93 - HB2 LEU 345 OK 14 73 - 19 - 3.1/3270=2, 3.1/3266=2, ~3257=1 HB3 LEU 93 - HB2 LEU 45 OK 14 73 - 19 - 3.1/3270=2, 3.1/3266=2, ~3257=1 HB3 LEU 93 - HB2 LEU 362 poor 9 73 - 12 - 3.1/3270=2, 3.1/3266=1 HB3 LEU 93 - HB2 LEU 62 poor 9 73 - 12 - 3.1/3270=1, 3.1/3266=1 QB ALA 115 - HB2 LEU 345 lone 4 95 - 4 - QB ALA 115 - HB2 LEU 45 lone 4 95 - 4 - ?HB3 LEU 73 - HB2 LEU 362 lone 0 78 - 0 - ?HB3 LEU 73 - HB2 LEU 62 lone 0 78 - 0 - ?HB3 LEU 73 - HB2 LEU 345 lone 0 77 - 0 - ?HB3 LEU 73 - HB2 LEU 45 lone 0 77 - 0 - Peak 151 from c13no.peaks (0.48, 1.75, 42.19 ppm; 3.78 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 62 + HB2 LEU 62 OK 100 100 - 100 - 3.1=100 QD1 LEU 62 + HB2 LEU 362 OK 89 100 - 89 - 770/1.8=15, 2260/3.1=13, 2279/3.0=10, 2273=10...(42) QD1 LEU 62 - HB2 LEU 45 OK 40 100 - 40 - 2273=4, 2272/1.8=4, 3.1/2286=3, 2.1/2281=3...(18) QD1 LEU 62 - HB2 LEU 345 OK 40 100 - 40 - 2273=4, 2272/1.8=4, 2.1/2281=3, 3.1/2286=3...(18) ?HB3 LEU 73 - HB2 LEU 362 OK 11 68 - 16 - 2279/3.0=2, 770/1.8=2, 2260/3.1=2, 889/4.0=2...(7) ?HB3 LEU 73 - HB2 LEU 62 OK 11 68 - 16 - 2260/3.1=2, 770/1.8=2, 2279/3.0=2, 889/3.8=2...(7) ?HB3 LEU 73 - HB2 LEU 45 lone 1 68 - 2 - ?HB3 LEU 73 - HB2 LEU 345 lone 1 68 - 2 - Peak 152 from c13no.peaks (0.29, 1.75, 42.19 ppm; 3.90 A): 3 out of 16 assignments used, quality = 1.00: * QD2 LEU 62 + HB2 LEU 62 OK 100 100 - 100 - 3.1=100 QD2 LEU 62 + HB2 LEU 362 OK 90 100 - 90 - 2260/3.1=14, 2264/1.8=13, 2.1/151=11, ~770=10...(44) QD1 LEU 73 + HB2 LEU 362 OK 46 100 - 46 - ~1781=9, 2284/1.8=5, 2278/3.0=4, 2269/3.1=4...(18) QD1 LEU 73 - HB2 LEU 62 OK 45 100 - 45 - ~1781=9, 2284/1.8=5, 2278/3.0=4, 2269/3.1=4...(17) QD2 LEU 62 - HB2 LEU 345 OK 44 100 - 45 - 2.1/151=5, 2263/1.8=4, 780=4, 2.1/2281=3...(19) QD2 LEU 62 - HB2 LEU 45 OK 44 100 - 45 - 2.1/151=5, 2263/1.8=4, 780=4, 3.1/2286=3...(19) HB3 ARG 44 - HB2 LEU 45 OK 38 98 - 39 - 6.9=18, 4.6/685=6, 708/6.7=3, 3.9/1818=3...(12) HB3 ARG 44 - HB2 LEU 345 OK 35 98 - 36 - 4.6/685=4, 1848/4.0=3, 1151/6.2=3, 1815/7.8=3...(17) HB3 ARG 44 - HB2 LEU 362 OK 22 98 - 23 - 2284/1.8=2, 888/4.0=2, 2278/3.0=2, 2269/3.1=2...(11) HB3 ARG 44 - HB2 LEU 62 OK 22 98 - 23 - 2284/1.8=2, 888/3.8=2, 2278/3.0=2, 2269/3.1=2...(11) QD1 LEU 73 - HB2 LEU 345 OK 17 99 - 17 - 1923/3.0=2, 1927/4.6=1 QD1 LEU 73 - HB2 LEU 45 OK 17 99 - 17 - 1923/3.0=1, 1927/4.6=1 ?HB3 LEU 73 - HB2 LEU 345 lone 1 40 - 1 - ?HB3 LEU 73 - HB2 LEU 45 lone 0 40 - 1 - ?HB3 LEU 73 - HB2 LEU 362 lone 0 40 - 1 - ?HB3 LEU 73 - HB2 LEU 62 lone 0 40 - 1 - 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 18 assignments used, quality = 1.00: * QB ALA 63 + HA ALA 63 OK 100 100 - 100 - 2.1=100 QB ALA 63 - HA ALA 363 OK 34 100 - 34 - 155=6, 900/2.9=6, 911/3.6=5, 2.9/2318=4...(14) HB2 LEU 96 - HA ALA 363 lone 4 100 - 4 - QB ALA 117 - HA ALA 363 lone 4 65 - 6 - 2.9/577=2 HB2 LEU 96 - HA ALA 63 lone 4 100 - 4 - QB ALA 117 - HA ALA 63 lone 4 65 - 6 - 2.9/577=2 HB3 LEU 122 - HA ALA 363 lone 2 83 - 2 - HB3 LEU 122 - HA ALA 63 lone 2 83 - 2 - HG3 ARG 70 - HA ALA 363 lone 1 81 - 2 - HG3 ARG 70 - HA ALA 63 lone 1 81 - 1 - HB3 ARG 78 - HA ALA 363 lone 1 81 - 1 - HB3 ARG 78 - HA ALA 63 lone 1 81 - 1 - HG12 ILE 100 - HA ALA 363 lone 1 63 - 1 - HG12 ILE 100 - HA ALA 63 lone 1 63 - 1 - QG ARG 108 - HA ALA 363 lone 0 81 - 0 - QG ARG 108 - HA ALA 63 lone 0 81 - 0 - ?HB3 LEU 73 - HA ALA 363 lone 0 56 - 0 - ?HB3 LEU 73 - HA ALA 63 lone 0 56 - 0 - Peak 155 from c13no.peaks (4.10, 1.55, 18.36 ppm; 2.58 A): 1 out of 24 assignments used, quality = 1.00: * HA ALA 63 + QB ALA 63 OK 100 100 - 100 - 2.1=100 HA GLN 64 - QB ALA 63 OK 31 85 - 36 - 4.9=15, 2.9/911=9, 3.6/934=3, 390/2.9=2...(7) HA ALA 63 - QB ALA 363 OK 29 100 - 29 - 154=8, 2.9/900=5, 3.6/911=4, 2318/2.9=3...(9) HA GLN 64 - QB ALA 363 OK 24 85 - 28 - 2.9/911=5, 3.6/934=3, 2062=3, 3.9/2321=2...(9) HA GLU 114 - QB ALA 417 lone 4 55 - 8 - 577/2.9=2 HA GLU 114 - QB ALA 117 lone 4 55 - 7 - 577/2.9=2, 3874/5.2=1, 3872/3.6=1 HD2 PRO 58 - QB ALA 417 lone 4 59 - 7 - 577/2.9=1 HA TYR 52 - QB ALA 363 lone 3 100 - 3 - HD2 PRO 58 - QB ALA 117 lone 3 59 - 5 - 577/2.9=1 HA TYR 52 - QB ALA 63 lone 3 100 - 3 - HA ALA 63 - QB ALA 417 lone 3 64 - 5 - 577/2.9=1 HA ALA 63 - QB ALA 117 lone 3 64 - 4 - 577/2.9=1 HD2 PRO 58 - QB ALA 363 lone 3 97 - 3 - HD2 PRO 58 - QB ALA 63 lone 3 97 - 3 - HA TYR 52 - QB ALA 417 lone 2 64 - 3 - HA GLU 114 - QB ALA 363 lone 2 93 - 2 - HA TYR 52 - QB ALA 117 lone 2 64 - 3 - HA GLU 114 - QB ALA 63 lone 2 93 - 2 - HA GLN 64 - QB ALA 417 lone 2 48 - 3 - HA GLN 64 - QB ALA 117 lone 2 48 - 3 - HA GLU 85 - QB ALA 117 lone 1 33 - 3 - HA GLU 85 - QB ALA 417 lone 1 33 - 2 - HA GLU 85 - QB ALA 363 lone 0 63 - 1 - HA GLU 85 - QB ALA 63 lone 0 63 - 1 - Peak 156 from c13no.peaks (1.55, 1.55, 18.36 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QB ALA 63 + QB ALA 63 OK 100 100 - 100 QB ALA 117 - QB ALA 117 OK 35 35 - 100 Peak 157 from c13no.peaks (4.12, 4.12, 59.24 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLN 64 + HA GLN 64 OK 100 100 - 100 HA TYR 52 + HA TYR 52 OK 53 53 - 100 Peak 158 from c13no.peaks (2.28, 4.12, 59.24 ppm; 3.14 A): 2 out of 60 assignments used, quality = 1.00: * HB2 GLN 64 + HA GLN 64 OK 100 100 - 100 - 3.0=100 HB2 GLN 64 + HA GLN 364 OK 67 100 - 67 - 3.0/1339=7, 909/2.9=7, 1.8/1340=7, 160=6...(32) QG GLU 54 - HA TYR 52 OK 12 53 - 23 - 8.4=5, 2191/3.7=5, 2190/5.7=3, 2192/3.6=2...(7) QG GLU 54 - HA TYR 352 OK 11 53 - 21 - 2191/3.7=5, 2190/5.7=3, ~794=1, 2192/3.6=1...(6) HG2 PRO 58 - HA TYR 352 OK 10 48 - 22 - ~795=3, 2179/5.7=3, 243/3.7=2, 2.3/2150=2...(10) HG2 PRO 58 - HA TYR 52 OK 10 48 - 21 - ~795=3, 2179/5.7=3, 243/3.7=2, 2.3/2150=2...(10) HG2 PRO 97 - HA TYR 352 OK 10 71 - 14 - 3429/5.7=3, ~3382=3, 243/3.7=2, ~2061=1 HG3 GLU 67 - HA GLN 364 OK 10 60 - 17 - 1.8/2454=4, 2453=2, 2.5/2466=2, 4.8/214=2 HG2 PRO 97 - HA GLN 364 lone 10 100 - 10 - 3430/5.2=4 HG2 PRO 97 - HA TYR 52 poor 10 71 - 14 - 3429/5.7=3, ~3382=3, 243/3.7=2, ~2061=1 HG3 GLU 67 - HA GLN 64 poor 10 60 - 16 - 1.8/2454=4, 4.8/214=2, 2453=2, 2.5/2466=2 HG2 PRO 97 - HA GLN 64 lone 8 100 - 9 - 3430/5.8=3 HG2 PRO 40 - HA GLN 364 lone 7 90 - 8 - 1565/5.2=2 HG2 PRO 40 - HA GLN 64 lone 6 90 - 7 - 1565/5.8=2 HB2 LEU 89 - HA GLN 364 lone 6 89 - 7 - 931/3.6=1 HB2 GLN 64 - HA TYR 352 lone 6 71 - 9 - HB2 GLN 64 - HA TYR 52 lone 6 71 - 8 - HB2 LEU 89 - HA GLN 64 lone 6 89 - 7 - HG2 PRO 58 - HA GLN 364 lone 5 78 - 7 - 1565/5.2=2 HG2 PRO 58 - HA GLN 64 lone 5 78 - 6 - 1565/5.8=1 HB VAL 119 - HA TYR 352 lone 4 62 - 7 - ~3957=2, 243/3.7=1 HB VAL 119 - HA TYR 52 lone 4 62 - 6 - ~3957=1, 243/3.7=1 HB VAL 119 - HA GLN 364 lone 4 95 - 4 - HB VAL 119 - HA GLN 64 lone 3 95 - 4 - HG3 GLU 114 - HA TYR 352 lone 2 62 - 4 - HG2 PRO 40 - HA TYR 352 lone 2 58 - 4 - HG3 GLU 114 - HA TYR 52 lone 2 62 - 4 - HG2 PRO 40 - HA TYR 52 lone 2 58 - 4 - HG3 GLU 114 - HA GLN 364 lone 2 95 - 2 - QG GLU 54 - HA GLN 364 lone 2 85 - 2 - QG GLU 54 - HA GLN 64 lone 2 85 - 2 - HG3 GLU 114 - HA GLN 64 lone 2 95 - 2 - QB GLN 107 - HA GLN 364 lone 2 90 - 2 - QB GLN 107 - HA GLN 64 lone 2 90 - 2 - HB2 PRO 38 - HA GLN 364 lone 1 90 - 2 - HB2 PRO 38 - HA GLN 64 lone 1 90 - 1 - HG3 GLU 67 - HA TYR 352 lone 1 35 - 2 - HG3 GLU 67 - HA TYR 52 lone 1 35 - 2 - HG3 GLU 76 - HA GLN 364 lone 1 100 - 1 - HB2 PRO 38 - HA TYR 352 lone 1 58 - 1 - HG3 GLU 76 - HA GLN 64 lone 1 100 - 1 - HB2 PRO 38 - HA TYR 52 lone 1 58 - 1 - HG3 GLU 85 - HA GLN 364 lone 1 73 - 1 - HB2 LEU 89 - HA TYR 352 lone 1 56 - 1 - HG3 GLU 85 - HA GLN 64 lone 1 73 - 1 - QB GLN 107 - HA TYR 352 lone 0 58 - 1 - HB2 LEU 89 - HA TYR 52 lone 0 56 - 1 - QB GLN 107 - HA TYR 52 lone 0 58 - 1 - HG3 GLU 76 - HA TYR 352 lone 0 71 - 1 - HG3 GLU 76 - HA TYR 52 lone 0 71 - 1 - QG GLU 125 - HA GLN 364 lone 0 81 - 0 - QG GLU 125 - HA GLN 64 lone 0 81 - 0 - HG3 GLU 85 - HA TYR 352 lone 0 44 - 1 - HG3 GLU 85 - HA TYR 52 lone 0 44 - 1 - QG GLU 125 - HA TYR 352 lone 0 50 - 0 - HB2 PRO 126 - HA GLN 364 lone 0 60 - 0 - QG GLU 125 - HA TYR 52 lone 0 50 - 0 - HB2 PRO 126 - HA GLN 64 lone 0 60 - 0 - HB2 PRO 126 - HA TYR 352 lone 0 35 - 0 - HB2 PRO 126 - HA TYR 52 lone 0 35 - 0 - Peak 159 from c13no.peaks (2.73, 4.12, 59.24 ppm; 3.56 A): 2 out of 20 assignments used, quality = 0.98: * HG2 GLN 64 + HA GLN 64 OK 92 100 - 92 - 3.9=77, 1.8/1339=15, 3.0/1340=9, 907/2.9=9...(20) HG2 GLN 64 + HA GLN 364 OK 78 100 - 78 - 1.8/1339=13, 1337=12, 907/2.9=9, 2333/3.6=9...(29) HG2 GLN 71 - HA GLN 364 OK 17 83 - 20 - 2614/5.0=2, 162/3.0=2, 907/2.9=2, 2611/3.0=2...(7) HA ARG 44 - HA GLN 364 OK 16 99 - 16 - 907/2.9=2, 162/3.0=2, 939/3.6=1, 1154/6.2=1 HG2 GLN 71 - HA GLN 64 OK 15 83 - 19 - 2614/4.9=2, 162/3.0=2, 907/2.9=2, 2611/3.0=2...(6) HA ARG 44 - HA GLN 64 OK 15 99 - 15 - 907/2.9=2, 162/3.0=1, 939/3.6=1, 1154/6.1=1 QB PRO 40 - HA GLN 364 lone 8 97 - 9 - 162/3.0=1 QB PRO 40 - HA GLN 64 lone 8 97 - 8 - 162/3.0=1 HB3 ASP 120 - HA GLN 364 lone 5 99 - 5 - HB3 ASP 120 - HA GLN 64 lone 4 99 - 4 - HG2 GLN 64 - HA TYR 352 lone 4 71 - 6 - HG2 GLN 64 - HA TYR 52 lone 4 71 - 6 - HA ARG 44 - HA TYR 52 lone 3 68 - 4 - 1845/3.6=1 HA ARG 44 - HA TYR 352 lone 3 68 - 4 - 1845/3.6=1 HB3 ASP 120 - HA TYR 352 lone 2 68 - 3 - HB3 ASP 120 - HA TYR 52 lone 2 68 - 3 - QB PRO 40 - HA TYR 52 lone 2 65 - 3 - QB PRO 40 - HA TYR 352 lone 2 65 - 3 - HG2 GLN 71 - HA TYR 352 lone 1 51 - 2 - HG2 GLN 71 - HA TYR 52 lone 1 51 - 2 - Peak 160 from c13no.peaks (4.12, 2.28, 29.07 ppm; 3.71 A): 3 out of 16 assignments used, quality = 1.00: * HA GLN 64 + HB2 GLN 64 OK 100 100 - 100 - 3.0=100 HA GLN 64 + HB2 GLN 364 OK 80 100 - 80 - 1339/3.0=10, 2.9/909=10, 158=9, 159/3.0=8...(37) HA ALA 63 + HB2 GLN 64 OK 49 85 - 58 - 5.9=25, 3.6/909=10, 1336/3.0=4, 1337/3.0=4...(18) HA ALA 63 - HB2 GLN 364 OK 44 85 - 51 - 3.6/909=8, 1336/3.0=4, ~2326=4, 1337/3.0=4...(25) HA PHE 50 - HB2 GLN 364 OK 13 81 - 16 - 3.7/275=3, 5.6/264=2, 3.6/786=1, 2035/6.7=1 HA PHE 50 - HB2 GLN 64 OK 12 81 - 15 - 3.7/275=3, 5.6/264=2, 3.6/786=1 HD2 PRO 112 - HB2 GLN 364 OK 11 95 - 12 - 1.8/3758=1 HA TYR 52 - HB2 GLN 364 OK 11 85 - 13 - 6.1/2042=1, 6.1/2047=1 HA ARG 74 - HB2 GLN 364 OK 11 96 - 11 - 6.4/2328=4 HD2 PRO 112 - HB2 GLN 64 OK 11 95 - 11 - 1.8/3758=1 HA TYR 52 - HB2 GLN 64 OK 10 85 - 12 - HA ARG 74 - HB2 GLN 64 poor 10 96 - 10 - 6.4/2328=3 HD2 PRO 58 - HB2 GLN 364 lone 5 60 - 8 - HD2 PRO 58 - HB2 GLN 64 lone 5 60 - 8 - HA ALA 102 - HB2 GLN 364 lone 4 96 - 4 - HA ALA 102 - HB2 GLN 64 lone 4 96 - 4 - 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): 2 out of 10 assignments used, quality = 1.00: * HG2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 - 3.0=100 HG2 GLN 64 + HB2 GLN 364 OK 85 100 - 85 - 1.8/2334=13, 1344=13, 2333/3.0=12, 1345/1.8=10...(36) HG2 GLN 71 - HB2 GLN 364 OK 24 83 - 29 - 2.5/2323=3, 2611/1.8=2, 2614/5.4=2, 1.8/2324=2...(14) HG2 GLN 71 - HB2 GLN 64 OK 22 83 - 27 - 2.5/2323=2, 2611/1.8=2, 2614/5.9=2, 1.8/2324=2...(11) HA ARG 44 - HB2 GLN 364 OK 18 99 - 18 - 907/3.7=2, 159/3.0=2, 1846/4.6=1, 2325/3.0=1...(7) HA ARG 44 - HB2 GLN 64 OK 16 99 - 17 - 907/4.0=2, 159/3.0=2, 1846/4.6=1, 6.5/2344=1...(6) QB PRO 40 - HB2 GLN 364 OK 14 97 - 14 - 16=1, 2325/3.0=1, 921/4.6=1 QB PRO 40 - HB2 GLN 64 OK 13 97 - 13 - 16=1 HB3 ASP 120 - HB2 GLN 364 lone 6 99 - 6 - HB3 ASP 120 - HB2 GLN 64 lone 6 99 - 6 - 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): 2 out of 26 assignments used, quality = 1.00: * HB2 LEU 65 + HA LEU 65 OK 100 100 - 100 - 3.0=100 HB2 LEU 65 + HA LEU 365 OK 87 100 - 87 - 3.1/168=11, 930/3.0=11, 1.8/165=10, 169=9...(42) HB2 LEU 93 - HA LEU 365 OK 20 90 - 23 - 176/3.0=3, 6.9/2385=2, 1.8/165=2, 2358/4.0=2...(12) HB2 LEU 93 - HA LEU 65 OK 20 90 - 22 - 176/3.0=3, 6.9/2385=2, 1.8/165=2, 2358/3.7=2...(12) HG LEU 118 - HA LEU 365 OK 12 96 - 13 - ~2365=2, ~2364=1, 176/3.0=1 HG LEU 118 - HA LEU 65 OK 12 96 - 12 - ~2365=2, ~2364=1, 176/3.0=1 QB ARG 46 - HA LEU 365 OK 10 78 - 13 - 5.9/2386=6, 7.6/2387=1, 2358/4.0=1, 176/3.0=1 QB ARG 46 - HA LEU 65 poor 10 78 - 13 - 5.9/2386=6, 7.6/2387=1, 2358/3.7=1, 176/3.0=1 HG LEU 122 - HA LEU 65 lone 5 96 - 5 - HG LEU 122 - HA LEU 365 lone 5 96 - 5 - HB3 GLU 113 - HA LEU 365 lone 4 63 - 6 - 3830/3.6=1 HB3 GLU 113 - HA LEU 65 lone 4 63 - 6 - 3830/3.6=1 HB3 GLU 81 - HA LEU 365 lone 3 99 - 3 - HB3 GLU 81 - HA LEU 65 lone 3 99 - 3 - HB2 ARG 74 - HA LEU 365 lone 3 71 - 4 - 7.5/2378=1 HB2 ARG 74 - HA LEU 65 lone 3 71 - 4 - 7.5/2378=1 HB3 GLN 101 - HA LEU 365 lone 3 100 - 2 - HB3 GLN 101 - HA LEU 65 lone 2 100 - 2 - HB VAL 104 - HA LEU 365 lone 2 85 - 2 - HB VAL 104 - HA LEU 65 lone 2 85 - 2 - HB2 GLU 53 - HA LEU 365 lone 1 65 - 2 - HB2 GLU 53 - HA LEU 65 lone 1 65 - 2 - HB3 GLU 125 - HA LEU 365 lone 1 97 - 1 - HB3 GLU 125 - HA LEU 65 lone 1 97 - 1 - QB ARG 123 - HA LEU 365 lone 1 65 - 1 - QB ARG 123 - HA LEU 65 lone 1 65 - 1 - Peak 165 from c13no.peaks (1.35, 3.92, 58.51 ppm; 4.03 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 65 + HA LEU 65 OK 100 100 - 100 - 3.0=100 HB3 LEU 65 + HA LEU 365 OK 90 100 - 90 - 3.1/168=12, 175=11, 1.8/164=11, 933/3.0=10...(44) HB3 LEU 89 - HA LEU 365 OK 35 90 - 39 - 171/3.0=3, 852=3, 943/3.6=3, 933/3.0=3...(20) HB3 LEU 89 - HA LEU 65 OK 34 90 - 38 - 171/3.0=3, 852=3, 943/3.6=3, 2357/3.7=3...(20) HB3 LEU 93 - HA LEU 365 OK 20 83 - 25 - 171/3.0=3, 1.8/164=2, 6.9/2385=2, 2357/4.0=2...(13) HB3 LEU 93 - HA LEU 65 OK 20 83 - 24 - 171/3.0=3, 1.8/164=2, 6.9/2385=2, 2357/3.7=2...(13) HB3 LEU 86 - HA LEU 365 OK 15 97 - 15 - 943/3.6=2, 171/3.0=1, 2376/3.7=1, 2357/4.0=1 HB3 LEU 86 - HA LEU 65 OK 14 97 - 15 - 943/3.6=2, 2357/3.7=1, 171/3.0=1, 2376/4.3=1 ?HB3 LEU 73 - HA LEU 365 lone 3 83 - 3 - ?HB3 LEU 73 - HA LEU 65 lone 3 83 - 3 - Peak 166 from c13no.peaks (0.98, 3.92, 58.51 ppm; 3.89 A): 2 out of 10 assignments used, quality = 0.98: * HG LEU 65 + HA LEU 65 OK 89 100 - 89 - 4.3=76, 2.1/168=16, 2393/3.0=9, ~937=6...(15) HG LEU 65 + HA LEU 365 OK 83 100 - 83 - 2.1/168=14, 2.1/792=9, 2393/3.0=9, 785=8...(32) QD2 LEU 68 - HA LEU 365 OK 37 98 - 38 - 2.1/2378=12, 2505/3.0=6, 2535/3.0=5, 178/3.0=3...(12) QD2 LEU 68 - HA LEU 65 OK 35 98 - 36 - 2.1/2378=12, 2505/3.0=6, 2535/3.0=5, 178/3.0=3...(11) QG2 VAL 119 - HA LEU 365 OK 24 99 - 24 - 1759=5, 2.1/3959=3, 2.1/3960=3, 3955/3.0=2...(8) QG2 VAL 119 - HA LEU 65 OK 24 99 - 24 - 1759=5, 2.1/3959=3, 2.1/3960=3, 3955/3.0=2...(9) ?HB3 LEU 73 - HA LEU 365 OK 18 100 - 18 - 1933/4.0=4, 935/3.0=3, 178/3.0=2, 2372/4.0=2...(6) ?HB3 LEU 73 - HA LEU 65 OK 18 100 - 18 - 1933/3.7=4, 935/3.0=3, 2372/3.7=2, 178/3.0=2...(6) QD2 LEU 87 - HA LEU 365 OK 11 76 - 15 - 2.1/167=2, 2362/4.0=2, 178/3.0=2, 2372/4.0=1...(8) QD2 LEU 87 - HA LEU 65 OK 11 76 - 15 - 2362/3.7=2, 2.1/167=2, 2372/3.7=2, 178/3.0=2...(7) Peak 167 from c13no.peaks (0.75, 3.92, 58.51 ppm; 3.74 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 65 + HA LEU 65 OK 100 100 - 100 - 3.7=100 QD1 LEU 65 + HA LEU 365 OK 84 100 - 84 - 2.1/168=13, 792=12, 2400/3.0=9, 2.1/166=8...(36) QD2 LEU 89 - HA LEU 365 OK 27 90 - 30 - 3.1/165=3, 179/3.0=3, 173/3.0=2, 856=2...(16) QD2 LEU 89 - HA LEU 65 OK 27 90 - 29 - 3.1/165=3, 179/3.0=2, 173/3.0=2, 856=2...(16) QD1 LEU 87 - HA LEU 365 OK 17 93 - 18 - 179/3.0=2, 173/3.0=2, 2363/3.7=2, 946/3.6=2...(8) QD1 LEU 87 - HA LEU 65 OK 16 93 - 18 - 179/3.0=2, 2373/3.7=2, 173/3.0=2, 946/3.6=1...(8) ?HB3 LEU 73 - HA LEU 365 OK 16 96 - 16 - 936/3.0=2, 946/3.6=2, 179/3.0=2, 2373/4.0=2...(8) ?HB3 LEU 73 - HA LEU 65 OK 15 96 - 15 - 936/3.0=2, 2373/3.7=2, 946/3.6=2, 179/3.0=2...(7) QD1 LEU 84 - HA LEU 365 OK 14 93 - 15 - 3027/3.6=4, 3027/3.0=3, 179/3.0=1, 173/3.0=1 QD1 LEU 84 - HA LEU 65 OK 14 93 - 15 - 3027/3.6=4, 3027/3.0=3, 179/3.0=1, 173/3.0=1 QD2 LEU 45 - HA LEU 365 poor 7 73 - 10 - 8.1/2386=2 QD2 LEU 45 - HA LEU 65 lone 7 73 - 10 - 8.1/2386=2 Peak 168 from c13no.peaks (0.60, 3.92, 58.51 ppm; 3.58 A): 2 out of 6 assignments used, quality = 0.99: * QD2 LEU 65 + HA LEU 65 OK 95 100 - 95 - 3.7=90, 937/3.0=9, 2.1/166=8, 947/3.6=7...(15) QD2 LEU 65 + HA LEU 365 OK 81 100 - 81 - 793=14, 937/3.0=9, 180/3.0=8, 2.1/792=8...(34) HG2 ARG 44 - HA LEU 365 OK 23 99 - 23 - 180/3.0=3, 174/3.0=3, 786/3.7=3, 937/3.0=3...(9) HG2 ARG 44 - HA LEU 65 OK 21 99 - 22 - 180/3.0=3, 174/3.0=3, 937/3.0=3, 786/4.3=2...(9) ?HB3 LEU 73 - HA LEU 365 lone 2 83 - 3 - ?HB3 LEU 73 - HA LEU 65 lone 2 83 - 2 - Peak 169 from c13no.peaks (3.92, 1.95, 44.11 ppm; 4.53 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 65 + HB2 LEU 65 OK 100 100 - 100 - 3.0=100 HA LEU 65 + HB2 LEU 365 OK 94 100 - 94 - 168/3.1=14, 164=14, 3.0/930=13, 165/1.8=12...(42) HA LEU 89 - HB2 LEU 365 OK 39 87 - 45 - 175/1.8=5, 793/3.1=4, 792/3.1=4, 2.9/171=4...(20) HA LEU 89 - HB2 LEU 65 OK 38 87 - 43 - 175/1.8=5, 793/3.1=4, 792/3.1=4, 2.9/171=4...(20) HA ALA 116 - HB2 LEU 365 OK 16 99 - 16 - 792/3.1=2, 175/1.8=2, 785/3.0=1, 793/3.1=1...(6) HA ALA 116 - HB2 LEU 65 OK 16 99 - 16 - 792/3.1=2, 175/1.8=2, 785/3.0=1, 793/3.1=1...(6) HA ALA 115 - HB2 LEU 365 OK 15 85 - 18 - ~1680=3, ~1287=2, 792/3.1=2, 175/1.8=2...(7) HA ALA 115 - HB2 LEU 65 OK 14 85 - 17 - ~1680=3, ~1287=2, 792/3.1=2, 175/1.8=1...(6) QD PRO 38 - HB2 LEU 365 lone 6 97 - 6 - QD PRO 38 - HB2 LEU 65 lone 5 97 - 5 - HD2 PRO 98 - HB2 LEU 365 lone 3 83 - 3 - HD2 PRO 98 - HB2 LEU 65 lone 2 83 - 3 - 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): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 65 + HB2 LEU 65 OK 100 100 - 100 - 1.8=100 HB3 LEU 65 + HB2 LEU 365 OK 85 100 - 85 - 176=13, 180/3.1=8, 3.1/174=7, 3.0/164=7...(43) HB3 LEU 89 - HB2 LEU 365 OK 32 90 - 35 - 2357/3.1=3, 165/3.0=2, 2376/3.0=2, ~3172=2...(20) HB3 LEU 89 - HB2 LEU 65 OK 30 90 - 34 - 2357/3.1=3, 165/3.0=2, 2376/3.0=2, ~3172=2...(20) HB3 LEU 93 - HB2 LEU 365 OK 25 83 - 30 - 4.0/764=4, 3.1/2365=3, 3255=3, 2357/3.1=2...(14) HB3 LEU 93 - HB2 LEU 65 OK 24 83 - 30 - 4.0/764=4, 3.1/2365=3, 3255=3, 2357/3.1=2...(14) HB3 LEU 86 - HB2 LEU 365 OK 14 97 - 14 - 2357/3.1=1, 2376/3.0=1, ~3070=1, 943/4.2=1 HB3 LEU 86 - HB2 LEU 65 OK 13 97 - 14 - 2357/3.1=1, 2376/3.0=1, ~3070=1, 165/3.0=1 ?HB3 LEU 73 - HB2 LEU 365 lone 2 83 - 2 - ?HB3 LEU 73 - HB2 LEU 65 lone 2 83 - 2 - Peak 172 from c13no.peaks (0.98, 1.95, 44.11 ppm; 4.14 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 65 + HB2 LEU 65 OK 100 100 - 100 - 3.0=100 HG LEU 65 + HB2 LEU 365 OK 91 100 - 91 - 2.1/174=12, 2.1/2358=10, 786/3.1=10, 3.0/176=9...(42) QD2 LEU 68 - HB2 LEU 365 OK 41 98 - 42 - 2505=8, ~2378=6, ~2485=5, 2535/4.0=4...(14) QD2 LEU 68 - HB2 LEU 65 OK 39 98 - 39 - 2505=8, ~2378=6, ~2485=5, 2535/4.0=4...(13) QG2 VAL 119 - HB2 LEU 365 OK 23 99 - 23 - 1759/3.0=3, 3955=3, 178/1.8=2, ~3959=2...(10) QG2 VAL 119 - HB2 LEU 65 OK 22 99 - 22 - 1759/3.0=3, 3955=3, 178/1.8=2, ~3959=2...(10) ?HB3 LEU 73 - HB2 LEU 365 OK 21 100 - 21 - 1933/3.1=5, 935/4.0=3, 2372/3.1=3, 178/1.8=3...(7) ?HB3 LEU 73 - HB2 LEU 65 OK 20 100 - 20 - 1933/3.1=5, 935/4.0=3, 178/1.8=3, 2372/3.1=2...(6) QD2 LEU 87 - HB2 LEU 365 OK 19 76 - 25 - 2.1/173=2, 2362/3.1=2, 178/1.8=2, 2372/3.1=2...(9) QD2 LEU 87 - HB2 LEU 65 OK 18 76 - 24 - 2.1/173=2, 2362/3.1=2, 178/1.8=2, 2372/3.1=2...(9) Peak 173 from c13no.peaks (0.75, 1.95, 44.11 ppm; 3.89 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 65 + HB2 LEU 65 OK 100 100 - 100 - 3.1=100 QD1 LEU 65 + HB2 LEU 365 OK 89 100 - 89 - 2358=12, 2.1/174=11, 2357/1.8=10, 3.1/176=8...(45) QD2 LEU 89 - HB2 LEU 365 OK 33 90 - 36 - 179/1.8=3, 3.1/171=3, 2373/3.1=3, 167/3.0=2...(17) QD2 LEU 89 - HB2 LEU 65 OK 31 90 - 35 - 179/1.8=3, 3.1/171=3, 2373/3.1=2, 167/3.0=2...(18) QD1 LEU 87 - HB2 LEU 365 OK 24 93 - 25 - 179/1.8=3, 2363/3.0=2, 2373/3.1=2, 2.1/172=2...(11) QD1 LEU 87 - HB2 LEU 65 OK 23 93 - 24 - 179/1.8=3, 2363/3.0=2, 2373/3.1=2, 2.1/172=1...(12) ?HB3 LEU 73 - HB2 LEU 365 OK 17 96 - 17 - 179/1.8=2, 2373/3.1=2, 167/3.0=2, 936/4.0=2...(6) QD1 LEU 84 - HB2 LEU 365 OK 17 93 - 18 - 3027/4.2=4, 3027/4.0=2, 179/1.8=2, 2363/3.0=1...(7) ?HB3 LEU 73 - HB2 LEU 65 OK 15 96 - 16 - 2373/3.1=2, 179/1.8=2, 167/3.0=2, 2363/3.0=2...(7) QD1 LEU 84 - HB2 LEU 65 OK 15 93 - 16 - 3027/4.6=3, 3027/4.0=2, 179/1.8=2, 2363/3.0=1...(7) QD2 LEU 45 - HB2 LEU 365 poor 9 73 - 12 - 7.2/2366=1 QD2 LEU 45 - HB2 LEU 65 poor 9 73 - 12 - 7.2/2366=1 Peak 174 from c13no.peaks (0.60, 1.95, 44.11 ppm; 4.13 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB2 LEU 65 OK 100 100 - 100 - 3.1=100 QD2 LEU 65 + HB2 LEU 365 OK 91 100 - 91 - 180/1.8=14, 168/3.0=13, 786/3.0=10, 2.1/2358=10...(42) HG2 ARG 44 - HB2 LEU 365 OK 40 99 - 40 - 180/1.8=6, 786/3.0=5, 4.0/2384=4, 2.9/2366=4...(16) HG2 ARG 44 - HB2 LEU 65 OK 39 99 - 39 - 180/1.8=5, 786/3.0=5, 4.0/2384=4, 2.9/2366=3...(16) ?HB3 LEU 73 - HB2 LEU 365 lone 3 83 - 3 - ?HB3 LEU 73 - HB2 LEU 65 lone 3 83 - 3 - Peak 175 from c13no.peaks (3.92, 1.35, 44.11 ppm; 4.28 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 65 + HB3 LEU 65 OK 100 100 - 100 - 3.0=100 HA LEU 65 + HB3 LEU 365 OK 93 100 - 93 - 165=13, 168/3.1=13, 164/1.8=12, 3.0/2382=11...(45) HA LEU 89 - HB3 LEU 365 OK 43 87 - 50 - 793/3.1=4, 169/1.8=4, 792/3.1=4, 866=4...(25) HA LEU 89 - HB3 LEU 65 OK 42 87 - 49 - 793/3.1=4, 169/1.8=4, 792/3.1=4, 866=4...(25) HA ALA 116 - HB3 LEU 365 OK 13 99 - 13 - 169/1.8=2, 792/3.1=2, 785/3.0=1, 793/3.1=1 HA ALA 115 - HB3 LEU 365 OK 13 85 - 15 - ~1680=3, ~1287=2, 792/3.1=2, 169/1.8=2...(6) HA ALA 116 - HB3 LEU 65 OK 12 99 - 13 - 169/1.8=2, 792/3.1=2, 785/3.0=1, 793/3.1=1 HA ALA 115 - HB3 LEU 65 OK 12 85 - 14 - ~1680=3, ~1287=2, 792/3.1=2, 169/1.8=1...(6) QD PRO 38 - HB3 LEU 365 lone 5 97 - 5 - QD PRO 38 - HB3 LEU 65 lone 5 97 - 5 - HD2 PRO 98 - HB3 LEU 365 lone 2 83 - 3 - HD2 PRO 98 - HB3 LEU 65 lone 2 83 - 3 - Peak 176 from c13no.peaks (1.95, 1.35, 44.11 ppm; 3.53 A): 2 out of 26 assignments used, quality = 1.00: * HB2 LEU 65 + HB3 LEU 65 OK 100 100 - 100 - 1.8=100 HB2 LEU 65 + HB3 LEU 365 OK 84 100 - 84 - 171=13, 3.1/180=8, 174/3.1=7, 930/4.0=7...(44) HB2 LEU 93 - HB3 LEU 365 OK 24 90 - 27 - 3257=2, 3.1/2364=2, 2358/3.1=2, ~2365=2...(15) HB2 LEU 93 - HB3 LEU 65 OK 24 90 - 27 - 3257=2, 3.1/2364=2, 2358/3.1=2, ~2365=2...(15) HG LEU 118 - HB3 LEU 365 OK 11 96 - 11 - 2.1/2364=2, 2.1/2364=2, ~2365=2 HG LEU 118 - HB3 LEU 65 OK 10 96 - 11 - 2.1/2364=2, 2.1/2364=2, ~2365=2 QB ARG 46 - HB3 LEU 365 poor 10 78 - 12 - 5.9/302=2, 7.6/315=1, 2358/3.1=1 QB ARG 46 - HB3 LEU 65 poor 10 78 - 12 - 5.9/302=2, 7.6/315=1, 2358/3.1=1 HB3 GLU 113 - HB3 LEU 365 lone 6 63 - 9 - 3.0/2355=1 HB3 GLU 113 - HB3 LEU 65 lone 5 63 - 9 - HG LEU 122 - HB3 LEU 365 lone 3 96 - 4 - HG LEU 122 - HB3 LEU 65 lone 3 96 - 4 - HB3 GLU 81 - HB3 LEU 365 lone 3 99 - 3 - HB3 GLU 81 - HB3 LEU 65 lone 3 99 - 3 - HB3 GLN 101 - HB3 LEU 365 lone 3 100 - 3 - HB3 GLN 101 - HB3 LEU 65 lone 3 100 - 3 - HB2 ARG 74 - HB3 LEU 365 lone 3 71 - 4 - 7.0/2367=1 HB2 ARG 74 - HB3 LEU 65 lone 2 71 - 3 - 7.0/2367=1 HB VAL 104 - HB3 LEU 365 lone 2 85 - 2 - HB VAL 104 - HB3 LEU 65 lone 2 85 - 2 - QB ARG 123 - HB3 LEU 365 lone 1 65 - 1 - QB ARG 123 - HB3 LEU 65 lone 1 65 - 1 - HB3 GLU 125 - HB3 LEU 365 lone 1 97 - 1 - HB3 GLU 125 - HB3 LEU 65 lone 1 97 - 1 - HB2 GLU 53 - HB3 LEU 365 lone 1 65 - 1 - HB2 GLU 53 - HB3 LEU 65 lone 1 65 - 1 - 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): 2 out of 10 assignments used, quality = 1.00: * HG LEU 65 + HB3 LEU 65 OK 100 100 - 100 - 3.0=100 HG LEU 65 + HB3 LEU 365 OK 91 100 - 91 - 2.1/180=12, 2.1/2357=10, 786/3.1=10, 3.0/176=9...(43) QD2 LEU 68 - HB3 LEU 365 OK 40 98 - 41 - 2505/1.8=8, ~2378=6, ~2485=4, 2535/4.0=4...(13) QD2 LEU 68 - HB3 LEU 65 OK 38 98 - 39 - 2505/1.8=8, ~2378=6, ~2485=4, 2535/4.0=4...(10) QD2 LEU 87 - HB3 LEU 365 OK 22 76 - 29 - 2.1/179=3, 2362/3.1=2, 2372/3.1=2, 172/1.8=2...(10) ?HB3 LEU 73 - HB3 LEU 365 OK 22 100 - 22 - 1933/3.1=5, 935/4.0=3, 2372/3.1=3, 172/1.8=3...(6) QD2 LEU 87 - HB3 LEU 65 OK 22 76 - 28 - 2.1/179=3, 2362/3.1=2, 2372/3.1=2, 172/1.8=2...(10) ?HB3 LEU 73 - HB3 LEU 65 OK 21 100 - 21 - 1933/3.1=5, 935/4.0=3, 2372/3.1=2, 172/1.8=2...(6) QG2 VAL 119 - HB3 LEU 365 OK 19 99 - 19 - 1759/3.0=3, 3955/1.8=3, ~3959=2, ~3960=1...(7) QG2 VAL 119 - HB3 LEU 65 OK 19 99 - 19 - 1759/3.0=3, 3955/1.8=3, ~3959=2, ~3960=1...(8) Peak 179 from c13no.peaks (0.75, 1.35, 44.11 ppm; 3.84 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 65 + HB3 LEU 65 OK 100 100 - 100 - 3.1=100 QD1 LEU 65 + HB3 LEU 365 OK 90 100 - 90 - 2357=12, 2.1/180=11, 2358/1.8=10, 3.1/176=8...(48) QD2 LEU 89 - HB3 LEU 365 OK 38 90 - 42 - 173/1.8=3, 3184=3, 2.1/3173=3, 3.1/3172=3...(20) QD2 LEU 89 - HB3 LEU 65 OK 37 90 - 41 - 173/1.8=3, 3184=3, 2.1/3173=3, 3.1/3172=3...(21) QD1 LEU 87 - HB3 LEU 365 OK 28 93 - 30 - 173/1.8=2, 2363/3.0=2, 2373/3.1=2, 2.1/178=2...(12) QD1 LEU 87 - HB3 LEU 65 OK 27 93 - 29 - 173/1.8=2, 2363/3.0=2, 2373/3.1=2, 2.1/178=2...(12) QD1 LEU 84 - HB3 LEU 365 OK 19 93 - 20 - 3027/4.2=4, 3027/4.0=2, 2.3/2999=2, 173/1.8=2...(7) ?HB3 LEU 73 - HB3 LEU 365 OK 18 96 - 19 - 2373/3.1=2, 173/1.8=2, 167/3.0=2, 2363/3.0=2...(6) QD1 LEU 84 - HB3 LEU 65 OK 18 93 - 19 - 3027/4.6=3, 3027/4.0=2, 2.3/2999=2, 173/1.8=1...(7) ?HB3 LEU 73 - HB3 LEU 65 OK 17 96 - 18 - 2373/3.1=2, 173/1.8=2, 167/3.0=2, 2363/3.0=2...(7) QD2 LEU 45 - HB3 LEU 365 poor 10 73 - 13 - 8.1/302=1 QD2 LEU 45 - HB3 LEU 65 poor 9 73 - 13 - 8.1/302=1 Peak 180 from c13no.peaks (0.60, 1.35, 44.11 ppm; 3.94 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HB3 LEU 65 OK 100 100 - 100 - 3.1=100 QD2 LEU 65 + HB3 LEU 365 OK 91 100 - 91 - 168/3.0=12, 174/1.8=12, 2.1/2357=10, 786/3.0=9...(46) HG2 ARG 44 - HB3 LEU 365 OK 37 99 - 37 - 174/1.8=5, 786/3.0=4, 4.0/2382=3, 168/3.0=3...(15) HG2 ARG 44 - HB3 LEU 65 OK 36 99 - 36 - 174/1.8=5, 786/3.0=4, 4.0/2382=3, 168/3.0=3...(15) ?HB3 LEU 73 - HB3 LEU 365 lone 3 83 - 3 - ?HB3 LEU 73 - HB3 LEU 65 lone 3 83 - 3 - 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): 2 out of 28 assignments used, quality = 1.00: * QB ARG 66 + HA ARG 66 OK 100 100 - 100 - 2.5=100 QB ARG 66 + HA ARG 366 OK 69 100 - 69 - 2447/3.0=9, 185=7, 2410/3.3=6, 3.3/2445=6...(39) HB2 LYS 80 - HA ARG 366 OK 16 96 - 17 - 286=1, 2410/3.3=1, 941/3.0=1, 1.8/739=1 HB2 LYS 80 - HA ARG 66 OK 16 96 - 17 - 2410/3.3=1, 286=1, 1.8/739=1, 941/3.0=1 HG LEU 96 - HA ARG 366 lone 8 95 - 9 - HG LEU 96 - HA ARG 66 lone 8 95 - 9 - HB2 LEU 122 - HA ARG 66 lone 8 95 - 8 - 2410/3.3=1 HB2 LEU 122 - HA ARG 366 lone 8 95 - 8 - 2410/3.3=1 QB ARG 66 - HA GLU 413 lone 6 58 - 10 - 185=1, 3.3/211=1 QB ARG 66 - HA GLU 113 lone 5 58 - 9 - 185=1, 3.3/211=1 HG2 GLN 91 - HA ARG 366 lone 5 76 - 7 - 3214/6.3=2 HG2 GLN 91 - HA ARG 66 lone 5 76 - 7 - 3214/6.3=2 HB3 PRO 109 - HA GLU 413 lone 3 34 - 10 - 3694/3.0=2, 3.9/562=1, ~3693=1, ~3695=1 HB3 PRO 109 - HA GLU 113 lone 3 34 - 9 - 3694/2.9=2, ~3693=1, 3.9/562=1, ~3695=1 HB2 LYS 80 - HA GLU 413 lone 3 51 - 5 - HB2 LYS 80 - HA GLU 113 lone 3 51 - 5 - HB2 LEU 122 - HA GLU 413 lone 1 50 - 3 - HB2 LEU 122 - HA GLU 113 lone 1 50 - 3 - HG LEU 96 - HA GLU 413 lone 1 50 - 2 - HG LEU 96 - HA GLU 113 lone 1 50 - 2 - HB3 PRO 109 - HA ARG 366 lone 1 71 - 1 - HB3 PRO 109 - HA ARG 66 lone 1 71 - 1 - HG2 GLN 91 - HA GLU 413 lone 1 37 - 2 - HG2 GLN 91 - HA GLU 113 lone 1 37 - 2 - HG2 ARG 103 - HA ARG 366 lone 1 63 - 1 - HG2 ARG 103 - HA ARG 66 lone 1 63 - 1 - HG2 ARG 103 - HA GLU 413 lone 0 29 - 1 - HG2 ARG 103 - HA GLU 113 lone 0 29 - 1 - Peak 183 from c13no.peaks (1.59, 3.80, 60.81 ppm; 3.85 A): 2 out of 36 assignments used, quality = 1.00: * QG ARG 66 + HA ARG 66 OK 100 100 - 100 - 3.3=100 QG ARG 66 + HA ARG 366 OK 83 100 - 83 - 2410/2.5=11, 2.1/182=11, 2443/3.0=10, 2417=8...(41) HG12 ILE 100 - HA ARG 366 OK 20 93 - 21 - 1.8/3480=2, 187/2.5=2, 942/3.0=2, 953/3.6=2...(7) HG12 ILE 100 - HA ARG 66 OK 19 93 - 20 - 1.8/3480=2, 187/2.5=2, 942/3.0=2, 953/3.6=2...(7) QB ALA 95 - HA ARG 366 OK 13 81 - 16 - 1711/6.3=3, 1712/6.3=2, 3310/2.5=2, 1715=1 QB ALA 95 - HA ARG 66 OK 12 81 - 15 - 1711/6.3=3, 3310/2.5=2, 1712/6.3=2, 1715=1 HB3 LEU 122 - HA ARG 366 OK 11 78 - 14 - 3999/2.5=2, 1.8/182=1, 942/3.0=1 HB3 LEU 122 - HA ARG 66 OK 11 78 - 14 - 3999/2.5=2, 1.8/182=1, 942/3.0=1 QB ALA 43 - HA ARG 366 poor 10 87 - 11 - 1626/2.5=4, 1633/8.1=1 QB ALA 43 - HA ARG 66 poor 9 87 - 11 - 1626/2.5=4 QG ARG 74 - HA ARG 366 lone 9 100 - 9 - 953/3.6=1, 942/3.0=1 QG ARG 74 - HA ARG 66 lone 9 100 - 9 - 942/3.0=1, 953/3.6=1 QG ARG 66 - HA GLU 413 poor 7 58 - 12 - 2417=2, 2.1/185=2, 4.3/211=1 QG ARG 66 - HA GLU 113 poor 7 58 - 12 - 2417=2, 2.1/185=2, 4.3/211=1 QG ARG 74 - HA GLU 413 lone 5 57 - 9 - 2661/5.0=1 QG ARG 74 - HA GLU 113 lone 5 57 - 8 - HG12 ILE 100 - HA GLU 413 lone 4 49 - 8 - ~1272=1, 3.2/1616=1 HG12 ILE 100 - HA GLU 113 lone 4 49 - 8 - ~1272=1, 3.2/1616=1 QG ARG 48 - HA ARG 366 lone 3 65 - 5 - QG ARG 48 - HA ARG 66 lone 3 65 - 5 - HG LEU 45 - HA ARG 366 lone 3 73 - 4 - HG LEU 45 - HA ARG 66 lone 3 73 - 4 - QB ALA 95 - HA GLU 413 lone 1 40 - 4 - HB3 LEU 122 - HA GLU 413 lone 1 38 - 4 - HB3 LEU 122 - HA GLU 113 lone 1 38 - 4 - QB ALA 95 - HA GLU 113 lone 1 40 - 3 - QB ALA 43 - HA GLU 413 lone 1 44 - 2 - QB ALA 43 - HA GLU 113 lone 1 44 - 2 - HG LEU 45 - HA GLU 413 lone 0 35 - 1 - HG LEU 45 - HA GLU 113 lone 0 35 - 1 - ?HB3 LEU 73 - HA ARG 366 lone 0 50 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 50 - 1 - QG ARG 48 - HA GLU 413 lone 0 31 - 1 - QG ARG 48 - HA GLU 113 lone 0 31 - 1 - ?HB3 LEU 73 - HA GLU 413 lone 0 23 - 0 - ?HB3 LEU 73 - HA GLU 113 lone 0 23 - 0 - Peak 184 from c13no.peaks (3.09, 3.80, 60.81 ppm; 4.75 A): 2 out of 24 assignments used, quality = 1.00: * HD2 ARG 66 + HA ARG 66 OK 100 100 - 100 - 4.6=100 HD2 ARG 66 + HA ARG 366 OK 86 100 - 86 - 188/2.5=12, 940/3.0=12, 3.3/182=11, 2.5/183=10...(28) HE2 LYS 80 - HA ARG 366 OK 28 99 - 28 - 727=3, 2868/2.5=3, 2.5/741=2, 940/3.0=2...(13) HE2 LYS 80 - HA ARG 66 OK 27 99 - 27 - 727=3, 2868/2.5=3, 2.5/741=2, 940/3.0=2...(13) HB2 PHE 92 - HA ARG 366 OK 25 95 - 27 - 3234/6.3=3, 188/2.5=3, 1.8/1292=3, 2416/3.3=2...(12) HB2 PHE 92 - HA ARG 66 OK 25 95 - 26 - 3234/6.3=3, 188/2.5=3, 1.8/1292=2, 2416/3.3=2...(12) HA CYS 69 - HA ARG 366 OK 14 65 - 22 - 949/3.6=4, 3.0/2541=4, 3.0/2546=3, 5.8/2446=3...(8) HA CYS 69 - HA ARG 66 OK 13 65 - 19 - 949/3.6=4, 3.0/2541=3, 3.0/2546=3, 5.8/2446=3...(7) HD2 ARG 66 - HA GLU 413 poor 7 58 - 13 - 2.5/2417=2, 3.3/185=2, 1290=1, 6.0/211=1 HD2 ARG 66 - HA GLU 113 poor 7 58 - 12 - 2.5/2417=2, 3.3/185=2, 1290=1, 6.0/211=1 HE2 LYS 80 - HA GLU 413 poor 7 55 - 12 - 727=2, 2.5/741=1, 2874/5.0=1, 1.8/744=1 HE2 LYS 80 - HA GLU 113 poor 6 55 - 12 - 727=1, 2.5/741=1 HB2 CYS 49 - HA ARG 366 lone 5 99 - 6 - 2360/6.3=1 HB2 CYS 49 - HA ARG 66 lone 5 99 - 5 - 2360/6.3=1 HD2 ARG 78 - HA ARG 366 lone 4 68 - 6 - HD2 ARG 78 - HA ARG 66 lone 4 68 - 6 - HB2 PHE 92 - HA GLU 413 lone 4 50 - 8 - HB2 PHE 92 - HA GLU 113 lone 4 50 - 8 - HA CYS 69 - HA GLU 413 lone 2 31 - 5 - 3.0/2541=1, 3.0/2546=1 HA CYS 69 - HA GLU 113 lone 2 31 - 5 - 3.0/2541=1 HB2 CYS 49 - HA GLU 413 lone 1 55 - 2 - HB2 CYS 49 - HA GLU 113 lone 1 55 - 2 - HD2 ARG 78 - HA GLU 413 lone 1 32 - 2 - HD2 ARG 78 - HA GLU 113 lone 1 32 - 2 - Peak 185 from c13no.peaks (3.80, 1.86, 30.54 ppm; 3.62 A): 2 out of 22 assignments used, quality = 1.00: * HA ARG 66 + QB ARG 66 OK 100 100 - 100 - 2.5=100 HA ARG 66 + QB ARG 366 OK 82 100 - 82 - 182=12, 3.0/2447=11, 2445/3.1=8, 3.3/2410=8...(41) HA LYS 80 - QB ARG 366 OK 26 97 - 27 - 282=4, 3.0/2850=2, 2417/2.1=2, 285/3.2=2...(8) HA LYS 80 - QB ARG 66 OK 25 97 - 26 - 282=4, 3.0/2850=2, 2417/2.1=2, 285/3.3=2...(8) HA GLU 113 - QB ARG 366 OK 16 100 - 16 - 3825/3.1=3, 3823/4.0=1, 2417/2.1=1, 182=1 HA GLU 113 - QB ARG 66 OK 15 100 - 15 - 3825/3.3=3, 3823/4.0=1, 2417/2.1=1 HA LEU 62 - QB ARG 366 OK 11 85 - 13 - 2293/3.1=2, 2293/6.3=2, ~208=1 HA LEU 62 - QB ARG 66 OK 11 85 - 13 - 2293/3.3=2, 2293/6.2=2, ~208=1 HA2 GLY 94 - QB ARG 366 OK 10 96 - 11 - 4.4/3310=1 HA2 GLY 94 - QB ARG 66 OK 10 96 - 10 - 4.4/3310=1 HD3 PRO 58 - QB ARG 366 poor 10 92 - 10 - ~2418=1 HD3 PRO 112 - QB ARG 366 lone 9 99 - 10 - 3754/6.2=1 HD3 PRO 58 - QB ARG 66 poor 9 92 - 10 - ~2418=1 HD3 PRO 112 - QB ARG 66 lone 9 99 - 9 - 3754/5.8=1 HD2 PRO 97 - QB ARG 366 poor 9 87 - 10 - 4.8/1185=1, 3375/2.1=1, 3.8/919=1 HD2 PRO 97 - QB ARG 66 poor 9 87 - 10 - 4.8/1185=1, 3375/2.1=1, 3.8/919=1 HA VAL 104 - QB ARG 366 lone 4 100 - 4 - HA VAL 104 - QB ARG 66 lone 4 100 - 4 - HA3 GLY 110 - QB ARG 366 lone 1 85 - 2 - HA3 GLY 110 - QB ARG 66 lone 1 85 - 2 - HD2 PRO 126 - QB ARG 366 lone 1 78 - 1 - HD2 PRO 126 - QB ARG 66 lone 1 78 - 1 - 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): 2 out of 18 assignments used, quality = 1.00: * QG ARG 66 + QB ARG 66 OK 100 100 - 100 - 2.1=100 QG ARG 66 + QB ARG 366 OK 75 100 - 75 - 2410=14, 2.5/2419=7, 2.5/188=7, 2443/3.1=6...(37) HG12 ILE 100 - QB ARG 366 OK 14 93 - 15 - 3.2/2426=1, 183/2.5=1, 942/3.1=1 HG12 ILE 100 - QB ARG 66 OK 13 93 - 14 - 3.2/2426=1, 183/2.5=1, 942/3.3=1 HB3 LEU 122 - QB ARG 366 OK 12 78 - 15 - 3999=2, 3.1/4014=1 HB3 LEU 122 - QB ARG 66 OK 12 78 - 15 - 3999=2, 3.1/4014=1, 3.1/4012=1 QB ALA 95 - QB ARG 366 OK 10 81 - 13 - 3310=2, 1711/6.3=2, 1712/6.3=1, 3.6/1185=1 QB ALA 95 - QB ARG 66 poor 10 81 - 12 - 3310=2, 1711/5.8=2, 1712/5.8=1, 3.6/1185=1 QB ALA 43 - QB ARG 366 lone 8 87 - 9 - 1626=4 QB ALA 43 - QB ARG 66 lone 8 87 - 9 - 1626=4 QG ARG 74 - QB ARG 366 lone 7 100 - 7 - QG ARG 74 - QB ARG 66 lone 7 100 - 7 - HG LEU 45 - QB ARG 366 lone 2 73 - 3 - HG LEU 45 - QB ARG 66 lone 2 73 - 3 - QG ARG 48 - QB ARG 366 lone 1 65 - 2 - QG ARG 48 - QB ARG 66 lone 1 65 - 2 - ?HB3 LEU 73 - QB ARG 366 lone 0 50 - 0 - ?HB3 LEU 73 - QB ARG 66 lone 0 50 - 0 - Peak 188 from c13no.peaks (3.09, 1.86, 30.54 ppm; 3.66 A): 2 out of 12 assignments used, quality = 1.00: * HD2 ARG 66 + QB ARG 66 OK 100 100 - 100 - 3.3=100 HD2 ARG 66 + QB ARG 366 OK 76 100 - 76 - 2423=12, 1.8/2419=10, 2.5/2410=10, 2424/2.1=8...(31) HB2 PHE 92 - QB ARG 366 OK 18 95 - 19 - 1.8/2428=2, 2416/2.1=2, 3234/6.3=2, 184/2.5=1...(8) HB2 PHE 92 - QB ARG 66 OK 17 95 - 18 - 1.8/2428=2, 3234/5.8=2, 2416/2.1=2, 184/2.5=1...(9) HE2 LYS 80 - QB ARG 366 OK 17 99 - 17 - 2868=2, 1.8/2864=2, 2416/2.1=2, 184/2.5=2...(6) HE2 LYS 80 - QB ARG 66 OK 16 99 - 16 - 2868=2, 1.8/2864=2, 2416/2.1=1, 184/2.5=1...(6) HA CYS 69 - QB ARG 66 poor 7 65 - 11 - 949/4.0=2, 967/6.5=2, 2416/2.1=1, ~2541=1 HA CYS 69 - QB ARG 366 poor 7 65 - 11 - 949/4.0=2, 967/6.2=1, 2416/2.1=1, ~2541=1 HB2 CYS 49 - QB ARG 366 lone 4 99 - 4 - 4.7/776=1 HB2 CYS 49 - QB ARG 66 lone 4 99 - 4 - 4.7/776=1 HD2 ARG 78 - QB ARG 366 lone 4 68 - 6 - 6.4/1033=1 HD2 ARG 78 - QB ARG 66 lone 4 68 - 6 - 6.4/1033=1 Peak 189 from c13no.peaks (4.21, 4.21, 59.21 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA GLU 67 + HA GLU 67 OK 100 100 - 100 HA GLU 60 + HA GLU 60 OK 85 85 - 100 Peak 190 from c13no.peaks (2.37, 4.21, 59.21 ppm; 3.32 A): 3 out of 36 assignments used, quality = 0.92: * HG2 GLU 67 + HA GLU 67 OK 72 100 - 72 - 4.0=58, 2472/3.0=9, 1.8/191=8, ~2468=5...(10) HG3 GLU 60 + HA GLU 60 OK 50 70 - 72 - 4.2=50, 1.8/2227=10, 3.0/136=7, ~138=7...(13) HG2 GLU 67 + HA GLU 367 OK 44 100 - 44 - 2472/3.0=7, 1363=6, 1.8/1364=6, 1361/2.5=5...(17) HG3 GLU 60 - HA GLU 360 OK 23 70 - 34 - 1.8/2227=5, 2226=5, 3.0/2228=3, 2239/3.0=3...(16) HB2 PRO 58 - HA GLU 60 OK 15 72 - 20 - 7.9=7, 4.1/831=3, 860/3.0=2, 890/3.6=2...(7) HB2 PRO 58 - HA GLU 360 OK 12 72 - 16 - 4.1/831=2, 890/3.6=2, 860/3.0=2, 3.0/2147=2...(6) HG2 GLU 67 - HA GLU 360 lone 8 91 - 9 - 1363=1, 1.8/1364=1 HG2 GLU 67 - HA GLU 60 lone 8 91 - 8 - 1363=1, 1.8/1364=1 HG3 GLU 60 - HA GLU 367 lone 7 83 - 9 - 1.8/2227=1, 950/3.0=1, 2226=1 HG3 GLU 60 - HA GLU 67 lone 7 83 - 9 - 1.8/2227=1, 950/3.0=1, 2226=1 HB2 PRO 58 - HA GLU 367 lone 7 85 - 8 - HB2 PRO 58 - HA GLU 67 lone 7 85 - 8 - HG2 GLN 101 - HA GLU 367 lone 4 100 - 4 - HG2 GLN 101 - HA GLU 67 lone 4 100 - 4 - HG2 GLU 76 - HA GLU 360 lone 3 82 - 4 - HG2 GLU 76 - HA GLU 60 lone 3 82 - 3 - QG GLN 105 - HA GLU 360 lone 3 57 - 5 - QG GLN 105 - HA GLU 60 lone 3 57 - 5 - HG2 GLU 85 - HA GLU 367 lone 3 90 - 3 - HG2 GLU 85 - HA GLU 67 lone 3 90 - 3 - HG2 GLU 114 - HA GLU 360 lone 3 78 - 3 - HG2 GLU 114 - HA GLU 60 lone 2 78 - 3 - HG2 GLU 76 - HA GLU 367 lone 2 95 - 2 - HG2 GLU 114 - HA GLU 367 lone 2 90 - 3 - HG2 GLU 76 - HA GLU 67 lone 2 95 - 2 - HG2 GLU 114 - HA GLU 67 lone 2 90 - 2 - HG2 GLN 101 - HA GLU 360 lone 2 91 - 2 - HB2 PRO 98 - HA GLU 360 lone 2 59 - 4 - HB2 PRO 98 - HA GLU 60 lone 2 59 - 4 - HG2 GLN 101 - HA GLU 60 lone 2 91 - 2 - HB2 PRO 98 - HA GLU 367 lone 2 71 - 2 - HB2 PRO 98 - HA GLU 67 lone 2 71 - 2 - QG GLN 105 - HA GLU 367 lone 1 68 - 2 - QG GLN 105 - HA GLU 67 lone 1 68 - 2 - HG2 GLU 85 - HA GLU 360 lone 1 78 - 1 - HG2 GLU 85 - HA GLU 60 lone 1 78 - 1 - Peak 191 from c13no.peaks (2.25, 4.21, 59.21 ppm; 3.60 A): 4 out of 52 assignments used, quality = 0.94: * HG3 GLU 67 + HA GLU 67 OK 84 100 - 84 - 4.0=74, 1.8/190=9, 2468/3.0=9, ~2472=7...(9) HG3 GLU 67 + HA GLU 367 OK 51 100 - 51 - 1364=8, 2468/3.0=7, 1.8/1363=7, 2450/2.5=6...(17) HG2 PRO 58 + HA GLU 360 OK 16 89 - 18 - 2.3/2147=2, 5.0/831=2, 2.3/135=2, 836/6.3=2...(7) HG2 PRO 58 + HA GLU 60 OK 12 89 - 14 - 5.0/831=2, 2.3/135=2, 2.3/2147=2, ~859=2 HG3 GLU 67 - HA GLU 360 poor 9 91 - 10 - 1364=2, 1.8/1363=1 HG3 GLU 67 - HA GLU 60 lone 9 91 - 10 - 1364=2, 1.8/1363=1 HG2 PRO 58 - HA GLU 367 lone 9 99 - 9 - 2.3/2147=1 HG2 PRO 58 - HA GLU 67 lone 9 99 - 9 - 2.3/2147=1 HB2 LEU 89 - HA GLU 367 lone 8 96 - 8 - 1888=2, 3189/3.6=1, ~954=1 HB2 GLN 64 - HA GLU 367 poor 8 60 - 13 - ~214=2, 1360/3.8=1, 2461/2.5=1, ~951=1 HB2 LEU 89 - HA GLU 67 lone 8 96 - 8 - 1888=2, ~954=1, 3189/3.6=1 HB2 GLN 64 - HA GLU 67 poor 8 60 - 13 - ~214=2, 1360/4.0=1, 2461/2.5=1, ~951=1 HB VAL 119 - HA GLU 367 lone 7 90 - 8 - ~955=2 HB VAL 119 - HA GLU 67 lone 7 90 - 8 - ~955=2 HG2 PRO 40 - HA GLU 367 lone 4 95 - 4 - HG2 PRO 40 - HA GLU 360 lone 4 82 - 5 - HG2 PRO 40 - HA GLU 67 lone 4 95 - 4 - HG2 PRO 40 - HA GLU 60 lone 4 82 - 5 - HB2 PRO 38 - HA GLU 367 lone 4 95 - 4 - 1518/6.0=1 HB2 GLN 64 - HA GLU 360 lone 4 49 - 8 - 4.0/2247=1, 5.9/2225=1 HB2 GLN 64 - HA GLU 60 lone 4 49 - 8 - 4.0/2247=1, 5.9/2225=1 HG3 GLU 85 - HA GLU 367 lone 4 100 - 4 - HG3 GLU 85 - HA GLU 67 lone 4 100 - 4 - HB2 PRO 38 - HA GLU 67 lone 4 95 - 4 - 1518/6.4=1 HG3 GLU 114 - HA GLU 360 lone 4 78 - 5 - HG3 GLU 114 - HA GLU 60 lone 4 78 - 5 - QG GLU 54 - HA GLU 360 lone 3 86 - 4 - QG GLU 54 - HA GLU 60 lone 3 86 - 4 - HG3 GLU 114 - HA GLU 367 lone 3 90 - 3 - HB2 LEU 89 - HA GLU 360 lone 3 84 - 3 - HG3 GLU 114 - HA GLU 67 lone 3 90 - 3 - HB2 LEU 89 - HA GLU 60 lone 3 84 - 3 - HB2 PRO 38 - HA GLU 360 lone 2 82 - 3 - 3.9/638=1 HB2 PRO 38 - HA GLU 60 lone 2 82 - 3 - 3.9/638=1 HB VAL 119 - HA GLU 360 lone 2 78 - 3 - HB VAL 119 - HA GLU 60 lone 2 78 - 3 - HG3 GLU 76 - HA GLU 360 lone 2 47 - 4 - HG2 PRO 97 - HA GLU 367 lone 2 57 - 3 - HG2 PRO 97 - HA GLU 67 lone 2 57 - 3 - HG3 GLU 76 - HA GLU 60 lone 2 47 - 4 - HG3 GLU 113 - HA GLU 360 lone 2 47 - 4 - HG3 GLU 113 - HA GLU 60 lone 2 47 - 3 - HG3 GLU 76 - HA GLU 367 lone 2 57 - 3 - HG3 GLU 76 - HA GLU 67 lone 1 57 - 3 - HG3 GLU 85 - HA GLU 360 lone 1 90 - 2 - HG3 GLU 85 - HA GLU 60 lone 1 90 - 2 - HG2 PRO 97 - HA GLU 360 lone 1 47 - 3 - HG2 PRO 97 - HA GLU 60 lone 1 47 - 2 - QG GLU 54 - HA GLU 367 lone 1 97 - 1 - QG GLU 54 - HA GLU 67 lone 1 97 - 1 - HG3 GLU 113 - HA GLU 367 lone 1 57 - 1 - HG3 GLU 113 - HA GLU 67 lone 1 57 - 1 - 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 16 assignments used, quality = 1.00: * HB2 LEU 68 + HA LEU 68 OK 100 100 - 100 - 3.0=100 HB2 LEU 68 + HA LEU 368 OK 81 100 - 81 - 3.1/196=10, 3.1/195=10, 2491/3.0=8, 3.0/194=8...(40) QB GLN 71 - HA LEU 368 OK 12 78 - 15 - 3.3/2516=8, 2.5/2488=3, 2506/3.9=1 QB GLN 71 - HA LEU 68 OK 11 78 - 14 - 3.3/2516=7, 2.5/2488=3 HB3 GLN 64 - HA LEU 368 lone 5 78 - 6 - 3.0/2488=2 HG3 MET 83 - HA LEU 368 lone 5 95 - 5 - HB3 GLN 64 - HA LEU 68 lone 5 78 - 6 - 3.0/2488=2 HG3 MET 83 - HA LEU 68 lone 4 95 - 5 - QG GLU 53 - HA LEU 368 lone 3 97 - 3 - QG GLU 53 - HA LEU 68 lone 3 97 - 3 - QG GLU 90 - HA LEU 368 lone 2 76 - 3 - HB VAL 77 - HA LEU 368 lone 2 60 - 3 - QG GLU 90 - HA LEU 68 lone 2 76 - 3 - HB VAL 77 - HA LEU 68 lone 2 60 - 3 - HG2 PRO 98 - HA LEU 68 lone 2 71 - 3 - HG2 PRO 98 - HA LEU 368 lone 2 71 - 3 - Peak 194 from c13no.peaks (2.04, 4.07, 58.02 ppm; 3.76 A): 2 out of 24 assignments used, quality = 0.98: * HG LEU 68 + HA LEU 68 OK 86 100 - 86 - 4.3=68, 2.1/195=15, 2.1/196=14, 2528/3.0=8...(13) HG LEU 68 + HA LEU 368 OK 84 100 - 84 - 2.1/196=14, 2.1/195=14, 3.0/193=10, 803=8...(32) QG PRO 38 - HA LEU 368 OK 11 99 - 11 - 2492/3.0=2, 199/3.0=2, 2501/3.9=2, 4.8/2518=1...(6) QG PRO 38 - HA LEU 68 OK 11 99 - 11 - 2492/3.0=2, 199/3.0=2, 2501/3.9=1, 4.8/2518=1 HG3 GLN 101 - HA LEU 368 poor 10 95 - 10 - 4105/3.0=1 HB2 GLN 101 - HA LEU 368 poor 10 89 - 11 - 3535/3.0=2, ~974=1, ~3531=1 HG3 GLN 101 - HA LEU 68 lone 9 95 - 10 - 4105/3.0=1 HB2 GLN 101 - HA LEU 68 poor 9 89 - 10 - 3535/3.0=1, ~974=1 HB3 PRO 97 - HA LEU 368 lone 8 100 - 8 - 2.3/3408=1 HB3 PRO 97 - HA LEU 68 lone 7 100 - 7 - 2.3/3408=1 HB2 GLU 41 - HA LEU 368 lone 3 96 - 3 - HB2 GLU 41 - HA LEU 68 lone 3 96 - 3 - QB GLU 99 - HA LEU 368 lone 3 99 - 3 - QB GLU 99 - HA LEU 68 lone 2 99 - 2 - HB2 GLU 113 - HA LEU 68 lone 2 76 - 3 - HB2 GLU 113 - HA LEU 368 lone 2 76 - 2 - QB GLU 54 - HA LEU 368 lone 2 78 - 2 - QB GLU 54 - HA LEU 68 lone 2 78 - 2 - HB2 GLU 125 - HA LEU 368 lone 1 85 - 1 - HB2 GLU 125 - HA LEU 68 lone 1 85 - 1 - HB2 GLU 81 - HA LEU 368 lone 1 68 - 1 - HB2 GLU 81 - HA LEU 68 lone 1 68 - 1 - QG PRO 126 - HA LEU 368 lone 0 63 - 1 - QG PRO 126 - HA LEU 68 lone 0 63 - 1 - Peak 195 from c13no.peaks (1.05, 4.07, 58.02 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.98: * QD1 LEU 68 + HA LEU 68 OK 91 100 - 91 - 3.9=80, 2.1/196=14, 2.1/194=10, 971/3.0=10...(15) QD1 LEU 68 + HA LEU 368 OK 83 100 - 83 - 2.1/196=14, 2500/3.0=10, 2490/3.0=10, 2.1/194=10...(33) ?HB3 LEU 73 - HA LEU 368 OK 18 100 - 18 - 971/3.0=4, 955/5.7=4, 200/3.0=3, 2490/3.0=3...(6) ?HB3 LEU 73 - HA LEU 68 OK 17 100 - 17 - 971/3.0=4, 955/5.8=3, 200/3.0=3, 2490/3.0=3...(6) Peak 196 from c13no.peaks (0.97, 4.07, 58.02 ppm; 3.25 A): 2 out of 8 assignments used, quality = 0.94: * QD2 LEU 68 + HA LEU 68 OK 75 100 - 75 - 3.9=56, 2.1/195=12, 2.1/194=8, 2534/3.0=7...(14) QD2 LEU 68 + HA LEU 368 OK 74 100 - 74 - 809=15, 2.1/195=11, 2.1/194=8, 3.1/193=8...(30) ?HB3 LEU 73 - HA LEU 368 OK 16 100 - 16 - 201/3.0=3, 2489/3.0=3, 970/3.0=2, 1904/8.9=2 ?HB3 LEU 73 - HA LEU 68 OK 15 100 - 15 - 1904/8.3=3, 201/3.0=2, 970/3.0=2, 2489/3.0=2 HG LEU 65 - HA LEU 368 lone 9 98 - 10 - 201/3.0=1, 2489/3.0=1, 970/3.0=1, 956/5.7=1 HG LEU 65 - HA LEU 68 lone 8 98 - 9 - 201/3.0=1, 2489/3.0=1, 956/5.8=1, 970/3.0=1 QG2 VAL 119 - HA LEU 368 lone 6 92 - 7 - QG2 VAL 119 - HA LEU 68 lone 6 92 - 6 - Peak 197 from c13no.peaks (4.07, 2.16, 43.23 ppm; 4.57 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 68 + HB2 LEU 68 OK 100 100 - 100 - 3.0=100 HA LEU 68 + HB2 LEU 368 OK 96 100 - 96 - 193=17, 195/3.1=15, 196/3.1=15, 3.0/2491=14...(41) HA3 GLY 39 - HB2 LEU 368 OK 21 100 - 21 - 2.9/2522=3, 800/1.8=2, ~2526=2, 806/3.1=2...(11) HA3 GLY 39 - HB2 LEU 68 OK 20 100 - 20 - 2.9/2522=2, 800/1.8=2, ~2526=2, 806/3.1=2...(11) HA LEU 96 - HB2 LEU 368 OK 18 100 - 18 - 800/1.8=2, 3367/4.0=2, 806/3.1=1, 809/3.1=1...(8) HA ALA 43 - HB2 LEU 368 OK 18 83 - 22 - ~1633=5, 1582/3.1=4, ~1528=4, ~2504=3...(7) HA ALA 43 - HB2 LEU 68 OK 18 83 - 21 - ~1633=5, 1582/3.1=4, ~1528=4, ~2504=3...(7) HA LEU 96 - HB2 LEU 68 OK 17 100 - 17 - 800/1.8=2, 3367/4.0=2, 806/3.1=1, 809/3.1=1...(6) HD2 PRO 58 - HB2 LEU 368 OK 17 73 - 23 - 2145/3.1=3, ~2156=3, ~2140=2, ~2131=2...(9) HD2 PRO 58 - HB2 LEU 68 OK 16 73 - 22 - 2145/3.1=3, ~2156=3, ~2140=2, ~2131=2...(9) HA ALA 42 - HB2 LEU 368 lone 9 99 - 9 - 1582/3.1=2, ~1526=2 HA ALA 42 - HB2 LEU 68 lone 8 99 - 9 - 1582/3.1=2, ~1526=2 HA GLU 85 - HB2 LEU 368 lone 7 99 - 7 - HA GLU 85 - HB2 LEU 68 lone 6 99 - 6 - HA GLU 114 - HB2 LEU 368 lone 4 83 - 5 - 3874/4.0=1 HA GLU 114 - HB2 LEU 68 lone 4 83 - 5 - 3874/4.0=1 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): 2 out of 24 assignments used, quality = 1.00: * HG LEU 68 + HB2 LEU 68 OK 100 100 - 100 - 3.0=100 HG LEU 68 + HB2 LEU 368 OK 90 100 - 90 - 2.1/200=15, 2.1/201=12, 3.0/2491=11, 2492/1.8=11...(33) QG PRO 38 - HB2 LEU 368 OK 18 99 - 18 - 2492/1.8=3, ~1518=2, 2501/3.1=2, ~2485=2...(7) QG PRO 38 - HB2 LEU 68 OK 17 99 - 18 - 2492/1.8=2, ~1518=2, 2501/3.1=2, ~2485=2...(7) HB2 GLN 101 - HB2 LEU 368 lone 8 89 - 9 - 3535/4.0=1, 194/3.0=1, 2492/1.8=1 HG3 GLN 101 - HB2 LEU 368 lone 8 95 - 9 - 4105/4.0=1, 194/3.0=1, 2492/1.8=1 HG3 GLN 101 - HB2 LEU 68 lone 8 95 - 8 - 4105/4.0=1, 194/3.0=1, 2492/1.8=1 HB2 GLN 101 - HB2 LEU 68 lone 8 89 - 9 - 3535/4.0=1, 194/3.0=1 HB3 PRO 97 - HB2 LEU 368 lone 7 100 - 7 - HB3 PRO 97 - HB2 LEU 68 lone 6 100 - 6 - HB2 GLU 41 - HB2 LEU 368 lone 3 96 - 3 - HB2 GLU 41 - HB2 LEU 68 lone 3 96 - 3 - QB GLU 99 - HB2 LEU 368 lone 3 99 - 3 - QB GLU 54 - HB2 LEU 368 lone 3 78 - 3 - QB GLU 99 - HB2 LEU 68 lone 3 99 - 3 - QB GLU 54 - HB2 LEU 68 lone 3 78 - 3 - HB2 GLU 81 - HB2 LEU 368 lone 1 68 - 2 - HB2 GLU 81 - HB2 LEU 68 lone 1 68 - 2 - HB2 GLU 113 - HB2 LEU 368 lone 1 76 - 1 - HB2 GLU 125 - HB2 LEU 368 lone 1 85 - 1 - HB2 GLU 125 - HB2 LEU 68 lone 1 85 - 1 - HB2 GLU 113 - HB2 LEU 68 lone 1 76 - 1 - QG PRO 126 - HB2 LEU 368 lone 1 63 - 1 - QG PRO 126 - HB2 LEU 68 lone 1 63 - 1 - Peak 200 from c13no.peaks (1.05, 2.16, 43.23 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 68 + HB2 LEU 68 OK 100 100 - 100 - 3.1=100 QD1 LEU 68 + HB2 LEU 368 OK 91 100 - 91 - 2500=17, 2490/1.8=15, 195/3.0=12, 2.1/2506=12...(39) ?HB3 LEU 73 - HB2 LEU 368 OK 21 100 - 21 - 2490/1.8=4, 195/3.0=4, 971/4.0=4, 955/6.4=3...(6) ?HB3 LEU 73 - HB2 LEU 68 OK 19 100 - 19 - 2490/1.8=4, 195/3.0=4, 971/4.0=3, 955/7.0=3...(6) Peak 201 from c13no.peaks (0.97, 2.16, 43.23 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 68 + HB2 LEU 68 OK 100 100 - 100 - 3.1=100 QD2 LEU 68 + HB2 LEU 368 OK 88 100 - 88 - 2506=14, 2.1/2500=13, 2489/1.8=12, 196/3.0=12...(38) ?HB3 LEU 73 - HB2 LEU 368 OK 23 100 - 23 - 2489/1.8=3, 196/3.0=3, 1904/8.8=3, 1898=3...(8) HG LEU 65 - HB2 LEU 368 OK 19 98 - 19 - 2489/1.8=2, ~2505=2, 196/3.0=1, 956/6.4=1...(8) ?HB3 LEU 73 - HB2 LEU 68 OK 18 100 - 18 - 196/3.0=3, 1898=3, 2489/1.8=3, 970/4.0=2 HG LEU 65 - HB2 LEU 68 OK 17 98 - 17 - 2489/1.8=2, ~2505=2, 196/3.0=1, 956/7.0=1...(8) QG2 VAL 119 - HB2 LEU 368 lone 7 92 - 8 - 2489/1.8=1 QG2 VAL 119 - HB2 LEU 68 lone 7 92 - 7 - 2489/1.8=1 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): 2 out of 10 assignments used, quality = 1.00: * HB2 CYS 69 + HA CYS 69 OK 100 100 - 100 - 3.0=100 HB2 CYS 69 + HA CYS 369 OK 72 100 - 73 - 205=16, 1.8/208=13, 984/3.0=11, 207/3.0=11...(17) HG2 MET 83 - HA CYS 369 lone 9 99 - 9 - 209/3.0=1, 984/3.0=1 HG2 MET 83 - HA CYS 69 lone 9 99 - 9 - 209/3.0=1, 984/3.0=1 HD3 ARG 44 - HA CYS 369 lone 8 99 - 8 - 1799/6.8=1, 209/3.0=1 HD3 ARG 44 - HA CYS 69 lone 8 99 - 8 - 1799/6.9=1 HB3 PHE 50 - HA CYS 69 lone 7 95 - 7 - 2009/6.1=4 HB3 PHE 50 - HA CYS 369 lone 7 95 - 7 - 2009/6.2=4 HB2 PRO 97 - HA CYS 369 lone 6 85 - 7 - HB2 PRO 97 - HA CYS 69 lone 6 85 - 7 - Peak 204 from c13no.peaks (2.51, 3.12, 63.60 ppm; 3.97 A): 2 out of 8 assignments used, quality = 1.00: * HB3 CYS 69 + HA CYS 69 OK 100 100 - 100 - 3.0=100 HB3 CYS 69 + HA CYS 369 OK 72 100 - 72 - 208=16, 1.8/205=13, 986/3.0=11, 207/3.0=10...(17) HG2 GLN 59 - HA CYS 69 OK 10 99 - 10 - 986/3.0=2, ~2220=1, 207/3.0=1 HG2 GLN 59 - HA CYS 369 OK 10 99 - 10 - 986/3.0=2, ~2220=1, 207/3.0=1 HG2 PRO 112 - HA CYS 369 lone 5 63 - 8 - HG2 PRO 112 - HA CYS 69 lone 5 63 - 8 - HG3 GLN 64 - HA CYS 369 lone 4 68 - 6 - 2499/6.2=2 HG3 GLN 64 - HA CYS 69 lone 4 68 - 6 - 2499/6.1=2 Peak 205 from c13no.peaks (3.12, 2.60, 26.90 ppm; 4.24 A): 2 out of 8 assignments used, quality = 1.00: * HA CYS 69 + HB2 CYS 69 OK 100 100 - 100 - 3.0=100 HA CYS 69 + HB2 CYS 369 OK 76 100 - 76 - 203=16, 208/1.8=15, 3.0/984=12, 3.0/207=12...(18) HD2 ARG 66 - HB2 CYS 369 lone 6 65 - 9 - 4.6/2546=2, 6.4/2550=1, 967/6.6=1, 208/1.8=1 HD2 ARG 66 - HB2 CYS 69 lone 5 65 - 8 - 4.6/2546=2, 6.4/2550=1 HB2 PHE 92 - HB2 CYS 369 lone 4 93 - 5 - 7.1/2564=1 HB2 PHE 92 - HB2 CYS 69 lone 4 93 - 4 - HD3 ARG 108 - HB2 CYS 369 lone 3 60 - 5 - 988/4.4=1 HD3 ARG 108 - HB2 CYS 69 lone 3 60 - 5 - 3653/4.3=1 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): 2 out of 8 assignments used, quality = 1.00: * HB3 CYS 69 + HB2 CYS 69 OK 100 100 - 100 - 1.8=100 HB3 CYS 69 + HB2 CYS 369 OK 57 100 - 57 - 209=14, 208/3.0=8, 3.0/205=8, 986/4.0=7...(13) HG2 GLN 59 - HB2 CYS 369 lone 6 99 - 6 - 986/4.0=1, 204/3.0=1 HG2 GLN 59 - HB2 CYS 69 lone 6 99 - 6 - 986/4.0=1, 204/3.0=1 HG2 PRO 112 - HB2 CYS 369 lone 5 63 - 7 - HG2 PRO 112 - HB2 CYS 69 lone 4 63 - 7 - HG3 GLN 64 - HB2 CYS 369 lone 3 68 - 4 - HG3 GLN 64 - HB2 CYS 69 lone 3 68 - 4 - Peak 208 from c13no.peaks (3.12, 2.51, 26.90 ppm; 4.19 A): 2 out of 8 assignments used, quality = 1.00: * HA CYS 69 + HB3 CYS 69 OK 100 100 - 100 - 3.0=100 HA CYS 69 + HB3 CYS 369 OK 76 100 - 76 - 204=17, 205/1.8=14, 3.0/986=12, 3.0/207=11...(18) HD2 ARG 66 - HB3 CYS 369 lone 6 65 - 9 - 4.6/2541=2, 6.4/2549=1, 205/1.8=1, 967/6.6=1 HD2 ARG 66 - HB3 CYS 69 lone 5 65 - 8 - 4.6/2541=2, 6.4/2549=1 HB2 PHE 92 - HB3 CYS 369 lone 5 93 - 5 - 7.1/2559=1 HB2 PHE 92 - HB3 CYS 69 lone 5 93 - 5 - 7.1/2559=1 HD3 ARG 108 - HB3 CYS 369 lone 3 60 - 5 - 988/4.4=1 HD3 ARG 108 - HB3 CYS 69 lone 3 60 - 4 - 3653/4.3=1 Peak 209 from c13no.peaks (2.60, 2.51, 26.90 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: * HB2 CYS 69 + HB3 CYS 69 OK 100 100 - 100 - 1.8=100 HB2 CYS 69 + HB3 CYS 369 OK 57 100 - 57 - 207=15, 3.0/208=8, 205/3.0=8, ~207=7...(13) HG2 MET 83 - HB3 CYS 369 lone 6 99 - 6 - HG2 MET 83 - HB3 CYS 69 lone 6 99 - 6 - HD3 ARG 44 - HB3 CYS 369 lone 6 99 - 6 - HD3 ARG 44 - HB3 CYS 69 lone 6 99 - 6 - HB2 PRO 97 - HB3 CYS 369 lone 5 85 - 6 - HB2 PRO 97 - HB3 CYS 69 lone 5 85 - 6 - HB3 PHE 50 - HB3 CYS 369 lone 5 95 - 5 - 2009/7.0=2 HB3 PHE 50 - HB3 CYS 69 lone 5 95 - 5 - 2009/7.1=2 Peak 210 from c13no.peaks (2.51, 2.51, 26.90 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 CYS 69 + HB3 CYS 69 OK 100 100 - 100 Peak 211 from c13no.peaks (3.62, 3.62, 60.59 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ARG 70 + HA ARG 70 OK 100 100 - 100 Peak 212 from c13no.peaks (1.98, 3.62, 60.59 ppm; 3.27 A): 2 out of 28 assignments used, quality = 1.00: * QB ARG 70 + HA ARG 70 OK 100 100 - 100 - 2.5=100 QB ARG 70 + HA ARG 370 OK 68 100 - 68 - 215=10, 2.5/1193=8, 2.5/2589=7, 3.3/197=6...(30) QG PRO 75 - HA ARG 370 OK 28 99 - 28 - 2.2/2688=7, 2.2/2687=6, 6.0/2610=4, ~2583=2...(10) QG PRO 75 - HA ARG 70 OK 28 99 - 28 - 2.2/2688=7, 2.2/2687=6, 6.0/2610=4, 2580/3.8=2...(9) HG LEU 93 - HA ARG 370 OK 22 87 - 26 - 2.1/3275=8, 2.1/3276=8, ~3299=2, ~3293=2...(6) HG LEU 93 - HA ARG 70 OK 22 87 - 26 - 2.1/3275=8, 2.1/3276=8, ~3293=2, ~3299=2...(6) HB2 PRO 109 - HA ARG 370 OK 17 96 - 18 - 2.3/3684=2, 3704/3.0=2, 3.0/3677=1, ~215=1 HB2 PRO 109 - HA ARG 70 OK 17 96 - 18 - 2.3/3684=2, 3704/2.9=2, 3.0/3677=1, ~215=1 HB2 ARG 103 - HA ARG 370 lone 9 89 - 10 - 3569/3.0=1, 4.3/2609=1 HB2 ARG 103 - HA ARG 70 lone 8 89 - 10 - 3569/2.9=1 QB GLU 76 - HA ARG 370 lone 8 96 - 9 - 8.0/2610=2, 6.9/2688=2, 6.9/2687=2 QB GLU 76 - HA ARG 70 lone 8 96 - 8 - 8.0/2610=2, 6.9/2688=2, 6.9/2687=2 HB VAL 104 - HA ARG 370 lone 5 95 - 5 - 4.0/2609=1 HB VAL 104 - HA ARG 70 lone 5 95 - 5 - 4.0/2609=1 QB GLN 82 - HA ARG 70 lone 4 83 - 5 - 8.3/2996=2 QB GLN 82 - HA ARG 370 lone 4 83 - 5 - 8.3/2996=2 HB2 GLU 53 - HA ARG 370 lone 3 100 - 3 - HB2 GLU 53 - HA ARG 70 lone 3 100 - 3 - HB3 GLU 60 - HA ARG 370 lone 2 68 - 3 - HB3 GLU 60 - HA ARG 70 lone 2 68 - 2 - QB ARG 123 - HA ARG 70 lone 2 100 - 2 - QB ARG 123 - HA ARG 370 lone 2 100 - 2 - HB3 PRO 98 - HA ARG 70 lone 2 97 - 2 - HB3 PRO 98 - HA ARG 370 lone 2 97 - 2 - HB3 GLN 101 - HA ARG 370 lone 1 63 - 2 - HB3 GLN 101 - HA ARG 70 lone 1 63 - 2 - HB3 PRO 126 - HA ARG 370 lone 1 100 - 1 - HB3 PRO 126 - HA ARG 70 lone 1 100 - 1 - Peak 213 from c13no.peaks (1.53, 3.62, 60.59 ppm; 3.67 A): 2 out of 18 assignments used, quality = 0.99: * HG3 ARG 70 + HA ARG 70 OK 96 100 - 96 - 3.8=91, 1.8/1193=16, ~2581=9, 3.0/214=7...(15) HG3 ARG 70 + HA ARG 370 OK 72 100 - 72 - 1.8/1193=12, 2589=12, 2.5/215=9, 3.0/214=7...(25) QG ARG 108 - HA ARG 370 OK 25 100 - 25 - 217/2.5=2, 2.5/1188=2, 3650/2610=2, 2575/4.0=2...(13) QG ARG 108 - HA ARG 70 OK 25 100 - 25 - 217/2.5=2, 2.5/1188=2, 2575/3.8=2, 3650/2610=2...(13) HB3 LEU 68 - HA ARG 370 OK 14 95 - 15 - 2526/6.3=2, 7.7/197=2, 217/2.5=2, 8.1/215=1...(7) HB3 LEU 68 - HA ARG 70 lone 7 95 - 8 - 217/2.5=2, ~2505=1, 2575/3.8=1 QB ALA 117 - HA ARG 70 lone 6 99 - 6 - 5.6/3940=1, 5.6/3939=1 QB ALA 117 - HA ARG 370 lone 6 99 - 6 - 5.6/3940=1, 5.6/3939=1 HB3 ARG 78 - HA ARG 70 lone 4 100 - 4 - HB3 ARG 78 - HA ARG 370 lone 4 100 - 4 - HB2 LEU 96 - HA ARG 70 lone 4 90 - 4 - HB2 LEU 96 - HA ARG 370 lone 4 90 - 4 - QB ALA 63 - HA ARG 70 lone 2 81 - 3 - HB2 ARG 44 - HA ARG 70 lone 2 68 - 3 - QB ALA 63 - HA ARG 370 lone 2 81 - 2 - HB2 ARG 44 - HA ARG 370 lone 2 68 - 3 - ?HB3 LEU 73 - HA ARG 70 lone 0 59 - 0 - ?HB3 LEU 73 - HA ARG 370 lone 0 59 - 0 - Peak 214 from c13no.peaks (3.23, 3.62, 60.59 ppm; 3.72 A): 4 out of 12 assignments used, quality = 0.97: HD2 ARG 70 + HA ARG 370 OK 70 100 - 71 - 3.0/1193=10, 1.8/1188=9, 3.0/2589=8, 3.3/215=8...(25) * HD2 ARG 70 + HA ARG 70 OK 70 100 - 70 - 5.2=36, 3.0/1193=13, 3.0/213=10, 1.8/1188=9...(16) HA LEU 73 + HA ARG 370 OK 44 99 - 45 - 3.6/2610=11, 3.0/319=7, 3.0/1904=6, 3.0/1905=5...(14) HA LEU 73 + HA ARG 70 OK 44 99 - 45 - 3.6/2610=11, 3.0/319=7, 3.0/1904=6, 3.0/1905=5...(14) QD ARG 103 - HA ARG 370 poor 10 90 - 11 - 2584/2.5=1, 3561/3.0=1 QD ARG 103 - HA ARG 70 poor 10 90 - 11 - 2584/2.5=1 HD3 PRO 97 - HA ARG 370 lone 4 99 - 4 - HD3 PRO 97 - HA ARG 70 lone 4 99 - 4 - QD ARG 46 - HA ARG 70 lone 2 68 - 3 - QD ARG 46 - HA ARG 370 lone 2 68 - 2 - QD ARG 124 - HA ARG 70 lone 1 99 - 1 - QD ARG 124 - HA ARG 370 lone 1 99 - 1 - Peak 215 from c13no.peaks (3.62, 1.98, 30.39 ppm; 3.77 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 70 + QB ARG 70 OK 100 100 - 100 - 2.5=100 HA ARG 70 + QB ARG 370 OK 78 100 - 78 - 1193/2.5=11, 2589/2.5=10, 212=9, 197/3.2=9...(30) HD3 PRO 109 - QB ARG 370 OK 31 89 - 35 - 1193/2.5=3, 2589/2.5=3, 197/3.2=3, 2578/3.1=2...(15) HD3 PRO 109 - QB ARG 70 OK 30 89 - 34 - 1193/2.5=3, 2589/2.5=3, 197/3.3=2, 2.3/2581=2...(15) HA ARG 70 - HB2 GLU 353 lone 4 87 - 4 - HA ARG 70 - HB2 GLU 53 lone 4 87 - 4 - HD3 PRO 109 - HB2 GLU 353 lone 1 72 - 1 - HD3 PRO 109 - HB2 GLU 53 lone 1 72 - 1 - 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): 2 out of 36 assignments used, quality = 1.00: * HG3 ARG 70 + QB ARG 70 OK 100 100 - 100 - 2.5=100 HG3 ARG 70 + QB ARG 370 OK 81 100 - 81 - 2580=9, 2575/2.5=9, 1.8/2581=9, 2589/2.5=8...(43) QG ARG 108 - QB ARG 370 OK 26 100 - 26 - 3630/3.1=3, 213/2.5=2, 2575/2.5=2, 2571/3.1=2...(7) QG ARG 108 - QB ARG 70 OK 25 100 - 25 - 3630/3.3=3, 213/2.5=2, 2575/2.5=2, 4.4/215=2...(7) HB3 LEU 68 - QB ARG 370 OK 19 95 - 20 - 2526/6.0=2, 2490/7.7=2, 3.1/2505=1, 2491/7.7=1...(11) HB3 LEU 68 - QB ARG 70 OK 18 95 - 19 - 8.1=7, 3.1/2505=2, 2575/2.5=1, 7.7/989=1 QB ALA 117 - HB2 GLU 353 lone 6 85 - 7 - 2.1/94=1, 523/3.0=1 QB ALA 117 - HB2 GLU 53 lone 6 85 - 7 - 2.1/94=1, 523/3.0=1 HB2 LEU 96 - QB ARG 370 lone 6 90 - 7 - HB3 ARG 78 - QB ARG 370 lone 6 100 - 6 - HB2 LEU 96 - QB ARG 70 lone 6 90 - 7 - HB3 ARG 78 - QB ARG 70 lone 6 100 - 6 - HB3 ARG 78 - HB2 GLU 353 lone 6 87 - 6 - QB ALA 117 - QB ARG 70 lone 5 99 - 5 - QB ALA 117 - QB ARG 370 lone 5 99 - 5 - HB3 ARG 78 - HB2 GLU 53 lone 5 87 - 6 - HG3 ARG 70 - HB2 GLU 353 lone 5 87 - 6 - HG3 ARG 70 - HB2 GLU 53 lone 5 87 - 6 - HB2 ARG 44 - QB ARG 370 lone 5 68 - 7 - 3.9/1819=3 HB2 ARG 44 - QB ARG 70 lone 5 68 - 7 - 3.9/1819=3 QB ALA 63 - HB2 GLU 353 lone 4 64 - 6 - QB ALA 63 - HB2 GLU 53 lone 4 64 - 6 - QB ALA 63 - QB ARG 70 lone 3 81 - 3 - QB ALA 63 - QB ARG 370 lone 3 81 - 3 - HB2 LEU 96 - HB2 GLU 353 lone 2 74 - 3 - ~2079=1 HB2 LEU 96 - HB2 GLU 53 lone 2 74 - 3 - ~2079=1 HB3 LEU 68 - HB2 GLU 353 lone 2 78 - 3 - HB3 LEU 68 - HB2 GLU 53 lone 2 78 - 3 - HB2 ARG 44 - HB2 GLU 353 lone 2 53 - 3 - HB2 ARG 44 - HB2 GLU 53 lone 2 53 - 3 - QG ARG 108 - HB2 GLU 53 lone 1 87 - 1 - QG ARG 108 - HB2 GLU 353 lone 1 87 - 1 - ?HB3 LEU 73 - QB ARG 370 lone 0 59 - 0 - ?HB3 LEU 73 - QB ARG 70 lone 0 59 - 0 - ?HB3 LEU 73 - HB2 GLU 53 lone 0 45 - 0 - ?HB3 LEU 73 - HB2 GLU 353 lone 0 45 - 0 - Peak 219 from c13no.peaks (3.98, 3.98, 59.02 ppm; diagonal): 1 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): 2 out of 44 assignments used, quality = 1.00: * QB GLN 71 + HA GLN 71 OK 100 100 - 100 - 2.5=100 QB GLN 71 + HA GLN 371 OK 53 100 - 53 - 222=7, 2.5/221=7, 3.3/2630=6, 2629/3.0=6...(24) HB3 GLN 64 - HA GLN 371 OK 12 100 - 12 - 222=1, 3.0/221=1, 2629/3.0=1, 2611/3.9=1 HB3 GLN 64 - HA GLN 71 OK 11 100 - 11 - 222=1, 3.0/221=1, 2629/3.0=1 HG3 MET 83 - HA GLN 82 OK 10 56 - 19 - 7.0=7, 2981/3.6=4, 2971/5.3=2, ~1061=2...(6) HG3 MET 83 - HA GLN 382 OK 10 56 - 18 - 2981/3.6=4, 691/5.4=3, 2952/6.1=2, 2967/6.1=2...(9) QB GLU 67 - HA GLN 371 OK 10 85 - 12 - 2253/3.0=2, ~2481=2, ~220=1, 2611/3.9=1 QB GLU 67 - HA GLN 71 poor 9 85 - 11 - 2253/3.0=2, ~2481=2, ~220=1, 2611/3.9=1 HB2 LEU 68 - HA GLN 371 lone 4 78 - 6 - ~2516=2 HB2 LEU 68 - HA GLN 71 lone 4 78 - 5 - ~2516=2 QB GLU 85 - HA GLN 82 lone 4 45 - 9 - 3042/2.9=1, 3.4/385=1 QB GLU 85 - HA GLN 382 lone 4 45 - 9 - 3042/2.9=1, 3.4/385=1, ~1086=1 QB GLN 71 - HA GLN 382 lone 4 59 - 6 - HB2 LEU 118 - HA GLN 371 lone 4 83 - 4 - QB GLN 71 - HA GLN 82 lone 3 59 - 6 - HB2 LEU 118 - HA GLN 71 lone 3 83 - 4 - HG3 MET 83 - HA GLN 371 lone 3 98 - 3 - HG3 MET 83 - HA GLN 71 lone 3 98 - 3 - HB2 GLU 60 - HA GLN 371 lone 3 92 - 3 - HB2 GLU 60 - HA GLN 71 lone 3 92 - 3 - QG GLU 90 - HA GLN 371 lone 2 100 - 2 - HB2 LEU 118 - HA GLN 382 lone 2 43 - 5 - HB2 LEU 118 - HA GLN 82 lone 2 43 - 5 - QG GLU 90 - HA GLN 71 lone 2 100 - 2 - QB GLU 85 - HA GLN 371 lone 1 87 - 2 - QB GLU 114 - HA GLN 382 lone 1 32 - 4 - ~1057=1 QB GLU 85 - HA GLN 71 lone 1 87 - 1 - QB GLU 114 - HA GLN 82 lone 1 32 - 4 - ~1057=1 QG GLU 53 - HA GLN 371 lone 1 96 - 1 - QG GLU 53 - HA GLN 71 lone 1 96 - 1 - HB3 GLN 64 - HA GLN 382 lone 1 59 - 1 - HB2 GLU 60 - HA GLN 382 lone 1 49 - 2 - HB3 GLN 64 - HA GLN 82 lone 1 59 - 1 - HB2 GLU 60 - HA GLN 82 lone 1 49 - 2 - QB GLU 67 - HA GLN 382 lone 1 44 - 1 - QB GLU 67 - HA GLN 82 lone 1 44 - 1 - QB GLU 114 - HA GLN 371 lone 1 65 - 1 - QB GLU 114 - HA GLN 71 lone 1 65 - 1 - QG GLU 90 - HA GLN 382 lone 0 59 - 1 - QG GLU 90 - HA GLN 82 lone 0 59 - 1 - QG GLU 53 - HA GLN 382 lone 0 53 - 1 - QG GLU 53 - HA GLN 82 lone 0 53 - 1 - HB2 LEU 68 - HA GLN 382 lone 0 40 - 1 - HB2 LEU 68 - HA GLN 82 lone 0 40 - 1 - Peak 221 from c13no.peaks (2.71, 3.98, 59.02 ppm; 3.58 A): 2 out of 16 assignments used, quality = 0.96: * HG2 GLN 71 + HA GLN 71 OK 86 100 - 86 - 3.9=76, 2624/3.0=13, 1.8/1348=11, ~2628=6...(9) HG2 GLN 71 + HA GLN 371 OK 69 100 - 69 - 1355=16, 2624/3.0=13, 1.8/1348=9, 2611/2.5=8...(19) HG2 GLN 64 - HA GLN 371 OK 15 83 - 18 - 271/3.0=2, 2338/3.6=2, 1345/2.5=2, 2613/3.9=2...(9) HG2 GLN 64 - HA GLN 71 OK 14 83 - 17 - 271/3.0=2, 2338/3.6=2, 1345/2.5=2, 2613/3.9=1...(7) HG2 GLN 71 - HA GLN 382 lone 5 59 - 7 - 1355=1 HG2 GLN 71 - HA GLN 82 lone 4 59 - 7 - 1355=1 HB3 ASP 120 - HA GLN 371 lone 4 95 - 4 - HB3 ASP 120 - HA GLN 71 lone 4 95 - 4 - HA ARG 44 - HA GLN 71 lone 2 65 - 4 - HA ARG 44 - HA GLN 371 lone 2 65 - 3 - HA ARG 44 - HA GLN 382 lone 1 32 - 4 - 1055/2.9=2 HA ARG 44 - HA GLN 82 lone 1 32 - 3 - 1055/2.9=2 HG2 GLN 64 - HA GLN 382 lone 1 43 - 2 - HG2 GLN 64 - HA GLN 82 lone 1 43 - 2 - HB3 ASP 120 - HA GLN 382 lone 1 52 - 1 - HB3 ASP 120 - HA GLN 82 lone 1 52 - 1 - Peak 222 from c13no.peaks (3.98, 2.14, 28.91 ppm; 3.20 A): 2 out of 56 assignments used, quality = 1.00: * HA GLN 71 + QB GLN 71 OK 100 100 - 100 - 2.5=100 HA GLN 71 + QB GLN 371 OK 61 100 - 62 - 220=9, 221/2.5=8, 2630/3.3=7, 3.0/2629=7...(27) HA GLN 71 - HB3 GLN 364 OK 13 91 - 14 - 220=2, 221/3.0=2, 3.0/2629=2, 3.9/2611=1 HA GLN 71 - HB3 GLN 64 OK 12 91 - 13 - 220=2, 221/3.0=1, 3.0/2629=1, 3.9/2611=1 HD2 PRO 75 - QB GLN 371 OK 12 81 - 15 - 2687/5.3=2, 219/3.3=2, ~273=1, 1355/2.5=1 HD2 PRO 75 - QB GLN 71 OK 12 81 - 14 - 2687/5.2=2, 219/3.3=2, 2707/6.3=1, 1355/2.5=1 HA PHE 92 - HB3 GLN 364 lone 6 80 - 7 - 3229/6.7=2, 3230/6.7=1, 3242/3.7=1 HA GLN 82 - QB GLN 371 lone 5 68 - 8 - HA PRO 112 - HB3 GLN 364 lone 5 91 - 6 - HA GLN 82 - QB GLN 71 lone 5 68 - 8 - HA PRO 112 - HB3 GLN 64 lone 5 91 - 6 - HA PHE 92 - HB3 GLN 64 lone 5 80 - 6 - 3229/7.1=1 HA GLN 59 - HB3 GLN 364 lone 4 63 - 7 - HA GLN 59 - HB3 GLN 64 lone 4 63 - 7 - QA GLY 121 - HB3 GLN 364 lone 4 90 - 5 - HA GLN 91 - HB3 GLN 364 lone 4 87 - 5 - HA PHE 92 - QB GLN 371 lone 4 93 - 4 - QA GLY 121 - HB3 GLN 64 lone 4 90 - 4 - HA PHE 92 - QB GLN 71 lone 4 93 - 4 - HA GLN 91 - HB3 GLN 64 lone 4 87 - 5 - HB3 SER 111 - HB3 GLN 364 lone 3 79 - 4 - HB3 SER 111 - HB3 GLN 64 lone 3 79 - 4 - QA GLY 106 - QB GLN 371 lone 3 65 - 4 - ~2932=1 QA GLY 106 - QB GLN 71 lone 3 65 - 4 - ~2932=1 HA PRO 112 - QB GLN 71 lone 3 100 - 3 - HA PRO 112 - QB GLN 371 lone 3 100 - 3 - QA GLY 121 - QB GLN 371 lone 3 100 - 3 - QA GLY 121 - QB GLN 71 lone 2 100 - 2 - HA ARG 46 - HB3 GLN 364 lone 2 90 - 2 - HA ARG 46 - HB3 GLN 64 lone 2 90 - 2 - HA GLN 105 - QB GLN 371 lone 2 100 - 2 - HA GLN 91 - QB GLN 371 lone 2 98 - 2 - HA GLN 105 - QB GLN 71 lone 2 100 - 2 - HA GLN 91 - QB GLN 71 lone 2 98 - 2 - HA GLN 59 - QB GLN 71 lone 2 76 - 2 - HA GLN 59 - QB GLN 371 lone 2 76 - 2 - HA ARG 46 - QB GLN 71 lone 1 100 - 1 - HA ARG 46 - QB GLN 371 lone 1 100 - 1 - HB3 SER 79 - QB GLN 371 lone 1 87 - 1 - HB3 SER 79 - QB GLN 71 lone 1 87 - 1 - HB3 SER 111 - QB GLN 371 lone 1 92 - 1 - HB3 SER 111 - QB GLN 71 lone 1 92 - 1 - HD2 PRO 75 - HB3 GLN 364 lone 1 67 - 2 - HD2 PRO 75 - HB3 GLN 64 lone 1 67 - 1 - HA GLN 82 - HB3 GLN 364 lone 1 56 - 2 - HA GLN 82 - HB3 GLN 64 lone 1 56 - 2 - HA GLN 105 - HB3 GLN 364 lone 1 89 - 1 - HA GLN 105 - HB3 GLN 64 lone 0 89 - 1 - QA GLY 106 - HB3 GLN 364 lone 0 54 - 1 - QA GLY 106 - HB3 GLN 64 lone 0 54 - 1 - QA GLY 127 - QB GLN 371 lone 0 97 - 0 - QA GLY 127 - QB GLN 71 lone 0 97 - 0 - QA GLY 127 - HB3 GLN 364 lone 0 84 - 0 - QA GLY 127 - HB3 GLN 64 lone 0 84 - 0 - HB3 SER 79 - HB3 GLN 364 lone 0 74 - 0 - HB3 SER 79 - HB3 GLN 64 lone 0 74 - 0 - 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): 4 out of 16 assignments used, quality = 1.00: * HG2 GLN 71 + QB GLN 71 OK 100 100 - 100 - 2.5=100 HG2 GLN 71 + QB GLN 371 OK 77 100 - 77 - 2611=11, 2624/3.3=11, 2613/2.5=9, 221/2.5=9...(35) HG2 GLN 64 + HB3 GLN 64 OK 70 70 - 100 - 3.0=100 HG2 GLN 64 + HB3 GLN 364 OK 53 70 - 76 - 1.8/2335=10, 1345=9, 2333/3.0=8, 1344/1.8=8...(34) HG2 GLN 71 - HB3 GLN 364 OK 23 91 - 25 - 2611=3, 2614/5.4=2, 1.8/2612=2, 162/1.8=2...(8) HG2 GLN 64 - QB GLN 371 OK 22 83 - 27 - 1345=3, 1.8/2335=2, 2613/2.5=2, 221/2.5=2...(10) HG2 GLN 64 - QB GLN 71 OK 21 83 - 25 - 1345=3, 1.8/2335=2, 2613/2.5=2, 271/3.3=2...(10) HG2 GLN 71 - HB3 GLN 64 OK 21 91 - 23 - 2611=3, 2614/5.9=2, 1.8/2612=2, 162/1.8=1...(6) HA ARG 44 - HB3 GLN 364 poor 6 54 - 11 - 907/3.7=1, 162/1.8=1, 939/4.2=1 HA ARG 44 - HB3 GLN 64 lone 5 54 - 10 - 907/4.0=1, 162/1.8=1 HB3 ASP 120 - QB GLN 371 lone 5 95 - 5 - HB3 ASP 120 - QB GLN 71 lone 4 95 - 5 - HB3 ASP 120 - HB3 GLN 364 lone 3 82 - 4 - HA ARG 44 - QB GLN 71 lone 3 65 - 5 - 4.5/1628=2 HB3 ASP 120 - HB3 GLN 64 lone 3 82 - 4 - HA ARG 44 - QB GLN 371 lone 3 65 - 5 - 4.5/1628=2 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): 2 out of 4 assignments used, quality = 1.00: * HB2 TRP 72 + HA TRP 72 OK 100 100 - 100 - 3.0=100 HB2 TRP 72 + HA TRP 372 OK 95 100 - 95 - 228=23, 1.8/231=22, 232/3.0=19, 3.8/50=15...(26) QD ARG 123 - HA TRP 372 OK 10 100 - 10 - 232/3.0=2, ~4030=1 QD ARG 123 - HA TRP 72 lone 10 100 - 9 - 232/3.0=2, ~4030=1 Peak 227 from c13no.peaks (2.76, 4.89, 58.02 ppm; 4.08 A): 2 out of 12 assignments used, quality = 1.00: * HB3 TRP 72 + HA TRP 72 OK 100 100 - 100 - 3.0=100 HB3 TRP 72 + HA TRP 372 OK 86 100 - 86 - 231=20, 1.8/228=15, 232/3.0=13, 750/3.6=11...(26) HA ARG 44 - HA TRP 372 OK 17 57 - 29 - 4.5/1632=12, 6.5/693=5, 220/4.4=3, ~2643=2...(10) HA ARG 44 - HA TRP 72 OK 16 57 - 29 - 4.5/1632=11, 6.5/693=5, 220/4.5=2, ~2643=2...(8) QB PRO 40 - HA TRP 372 poor 10 65 - 15 - 1567/4.4=5, ~1550=2, 230/3.0=1, 1567/50=1 QB PRO 40 - HA TRP 72 poor 10 65 - 15 - 1567/4.5=5, ~1550=1, 230/3.0=1, 1567/50=1 HD3 ARG 78 - HA TRP 372 lone 7 98 - 7 - HD3 ARG 78 - HA TRP 72 lone 6 98 - 6 - QB TYR 52 - HA TRP 372 lone 4 81 - 5 - QB TYR 52 - HA TRP 72 lone 4 81 - 5 - HB2 ASP 37 - HA TRP 372 lone 1 60 - 1 - HB2 ASP 37 - HA TRP 72 lone 1 60 - 1 - Peak 228 from c13no.peaks (4.89, 3.32, 28.49 ppm; 4.53 A): 2 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB2 TRP 72 OK 100 100 - 100 - 3.0=100 HA TRP 72 + HB2 TRP 372 OK 89 100 - 89 - 231/1.8=20, 3.0/232=16, 226=14, 50/3.9=13...(26) 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 12 assignments used, quality = 1.00: * HB3 TRP 72 + HB2 TRP 72 OK 100 100 - 100 - 1.8=100 HB3 TRP 72 + HB2 TRP 372 OK 83 100 - 83 - 232=21, 231/3.0=11, 3.0/228=11, ~232=11...(26) HA ARG 44 - HB2 TRP 372 OK 11 57 - 19 - 4.5/2635=5, 220/3.9=3, ~2643=2, 227/3.0=2...(8) HA ARG 44 - HB2 TRP 72 OK 10 57 - 18 - 4.5/2635=4, 220/3.8=3, ~2643=2, 227/3.0=2...(7) QB PRO 40 - HB2 TRP 372 poor 9 65 - 14 - 1567/3.9=5, ~1550=2, ~1552=1, 251/5.3=1 QB PRO 40 - HB2 TRP 72 poor 9 65 - 13 - 1567/3.8=5, ~1550=2, 251/5.2=1, ~1552=1 HD3 ARG 78 - HB2 TRP 372 lone 7 98 - 7 - HD3 ARG 78 - HB2 TRP 72 lone 6 98 - 6 - QB TYR 52 - HB2 TRP 372 lone 3 81 - 4 - QB TYR 52 - HB2 TRP 72 lone 3 81 - 4 - HB2 ASP 37 - HB2 TRP 372 lone 1 60 - 1 - HB2 ASP 37 - HB2 TRP 72 lone 1 60 - 1 - Peak 231 from c13no.peaks (4.89, 2.76, 28.49 ppm; 4.29 A): 2 out of 2 assignments used, quality = 1.00: * HA TRP 72 + HB3 TRP 72 OK 100 100 - 100 - 3.0=100 HA TRP 72 + HB3 TRP 372 OK 87 100 - 87 - 228/1.8=17, 227=16, 3.0/232=14, 3.6/750=12...(27) Peak 232 from c13no.peaks (3.32, 2.76, 28.49 ppm; 3.78 A): 2 out of 4 assignments used, quality = 1.00: * HB2 TRP 72 + HB3 TRP 72 OK 100 100 - 100 - 1.8=100 HB2 TRP 72 + HB3 TRP 372 OK 81 100 - 81 - 230=17, 3.0/231=11, 228/3.0=10, ~230=8...(26) QD ARG 123 - HB3 TRP 372 lone 8 100 - 7 - QD ARG 123 - HB3 TRP 72 lone 7 100 - 7 - 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 10 assignments used, quality = 1.00: * HB2 LEU 73 + HA LEU 73 OK 100 100 - 100 - 3.0=100 HB2 LEU 73 + HA LEU 373 OK 95 100 - 95 - 3.1/238=18, 1911/3.0=14, 752/2.9=13, 243/4.0=11...(41) QB ALA 116 - HA LEU 373 OK 23 97 - 23 - 1618/4.0=5, 1619/3.0=4, 1910/4.3=2, 752/2.9=2...(9) QB ALA 116 - HA LEU 73 OK 22 97 - 22 - 1618/4.0=5, 1619/3.0=4, 1910/4.3=2, 752/3.0=2...(8) HG3 GLN 91 - HA LEU 373 OK 14 78 - 18 - 1.8/1404=3, 3215/3.0=2, ~3213=2, ~3218=2...(8) HG3 GLN 91 - HA LEU 73 OK 14 78 - 17 - 1.8/1404=3, 3215/3.0=2, ~3213=2, ~3218=2...(7) ?HB3 LEU 73 - HA LEU 373 lone 9 92 - 10 - 243/4.0=1, 752/2.9=1, 998/3.6=1, 1920/4.0=1...(6) ?HB3 LEU 73 - HA LEU 73 lone 8 92 - 9 - 243/4.0=1, 752/3.0=1, 998/3.6=1, 1920/4.0=1 QG2 THR 56 - HA LEU 373 poor 7 68 - 10 - 1771/6.4=2 QG2 THR 56 - HA LEU 73 lone 7 68 - 10 - 1771/6.3=2 Peak 236 from c13no.peaks (0.79, 3.23, 57.48 ppm; 4.17 A): 2 out of 10 assignments used, quality = 1.00: * HG LEU 73 + HA LEU 73 OK 99 100 - 99 - 4.3=93, 2.1/238=22, 754/3.0=14, 1896/3.0=12...(27) HG LEU 73 + HA LEU 373 OK 93 100 - 93 - 2.1/238=21, 754/2.9=15, 1909/4.0=13, 1896/3.0=12...(36) QD2 LEU 93 - HA LEU 373 OK 19 99 - 19 - 241/3.0=2, 754/2.9=2, ~3265=1, 1896/3.0=1...(6) QD2 LEU 93 - HA LEU 73 OK 18 99 - 18 - 241/3.0=2, 754/3.0=2, 1896/3.0=1, ~3265=1...(6) ?HB3 LEU 73 - HA LEU 373 OK 14 98 - 15 - 1003/3.6=3, 754/2.9=3, 2636/6.0=2, 241/3.0=2...(6) ?HB3 LEU 73 - HA LEU 73 OK 13 98 - 14 - 1003/3.6=3, 754/3.0=2, 1901/3.0=2, 2636/6.0=2...(6) QD1 LEU 45 - HA LEU 373 poor 8 63 - 13 - 4.5/682=2, 1896/3.0=1, ~1933=1 QD1 LEU 45 - HA LEU 73 poor 8 63 - 12 - 4.5/682=2, 1896/3.0=1, ~1933=1 QD1 LEU 89 - HA LEU 373 lone 6 73 - 9 - 1931/4.0=1, 1896/3.0=1 QD1 LEU 89 - HA LEU 73 lone 6 73 - 8 - 1931/4.0=1, 1896/3.0=1 Peak 237 from c13no.peaks (0.28, 3.23, 57.48 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 73 + HA LEU 73 OK 100 100 - 100 - 4.0=100 QD1 LEU 73 + HA LEU 373 OK 95 100 - 95 - 2.1/238=23, 1930/4.0=16, 1928/2.9=14, 2.1/236=13...(34) QD2 LEU 62 - HA LEU 373 OK 34 100 - 34 - 242/3.0=4, 1777/4.0=4, 2261/4.3=4, 2261/3.0=3...(10) QD2 LEU 62 - HA LEU 73 OK 32 100 - 32 - 242/3.0=4, 1777/4.0=4, 2261/4.3=4, 2261/3.0=3...(9) HB3 ARG 44 - HA LEU 373 OK 23 93 - 25 - 4.6/682=2, 1895/3.0=2, 1777/4.0=2, 755/2.9=2...(12) HB3 ARG 44 - HA LEU 73 OK 22 93 - 24 - 4.6/682=2, 1895/3.0=2, 1777/4.0=2, 242/3.0=2...(11) ?HB3 LEU 73 - HA LEU 373 lone 0 39 - 1 - ?HB3 LEU 73 - HA LEU 73 lone 0 39 - 1 - Peak 238 from c13no.peaks (-0.65, 3.23, 57.48 ppm; 3.45 A): 2 out of 2 assignments used, quality = 0.98: * QD2 LEU 73 + HA LEU 73 OK 87 99 - 88 - 4.0=62, 106/3.0=12, 1894/3.0=10, 2.1/236=8...(25) QD2 LEU 73 + HA LEU 373 OK 85 99 - 86 - 1783=15, 106/2.9=12, 1894/3.0=10, 1930/4.0=10...(36) Peak 239 from c13no.peaks (3.23, 1.26, 42.84 ppm; 4.54 A): 3 out of 28 assignments used, quality = 1.00: * HA LEU 73 + HB2 LEU 73 OK 100 100 - 100 - 3.0=100 HA LEU 73 + HB2 LEU 373 OK 97 100 - 97 - 238/3.1=20, 235=16, 3.0/1911=16, 3.0/752=14...(41) HD2 ARG 70 + HB2 LEU 373 OK 45 99 - 46 - 2606/4.6=9, 5.2/1905=6, 1899/1.8=5, 1783/3.1=3...(19) HD2 ARG 70 - HB2 LEU 73 OK 45 99 - 45 - 2606/4.6=9, 5.2/1905=6, 1899/1.8=5, 1783/3.1=3...(19) HD3 PRO 97 - HB2 LEU 373 OK 23 100 - 23 - 3376/1.8=4, ~3415=3, ~1110=2, 1914/3.0=2...(10) HD3 PRO 97 - HB2 LEU 73 OK 22 100 - 22 - 3376/1.8=4, ~3415=3, ~1110=2, 1914/3.0=2...(10) HB2 PHE 50 - HB2 LEU 373 OK 18 73 - 25 - ~279=5, 2013/1.8=5, ~2009=5, ~281=1...(8) HB2 PHE 50 - HB2 LEU 73 OK 18 73 - 24 - ~279=5, 2013/1.8=5, ~2009=5, ~281=1...(8) QD ARG 103 - HB2 LEU 373 OK 12 98 - 12 - 3561/4.0=1, 1783/3.1=1 QD ARG 103 - HB2 LEU 73 OK 12 98 - 12 - 3561/3.8=1, 1783/3.1=1 HA LEU 73 -?HB3 LEU 373 poor 10 92 - 11 - 235=2, 4.0/243=2, 3.0/752=1, 3.6/998=1...(6) HA LEU 73 -?HB3 LEU 73 poor 9 92 - 10 - 4.0/243=1, 235=1, 3.0/752=1, 3.6/998=1...(6) QD ARG 124 - HB2 LEU 373 lone 7 93 - 8 - 5.3/1907=1 QD ARG 124 - HB2 LEU 73 lone 7 93 - 7 - 5.3/1907=1 QD ARG 46 - HB2 LEU 373 lone 5 85 - 6 - QD ARG 46 - HB2 LEU 73 lone 5 85 - 5 - HD3 PRO 97 -?HB3 LEU 373 lone 2 92 - 2 - HD3 PRO 97 -?HB3 LEU 73 lone 2 92 - 2 - HD2 ARG 70 -?HB3 LEU 73 lone 2 89 - 2 - HD2 ARG 70 -?HB3 LEU 373 lone 2 89 - 2 - QD ARG 103 -?HB3 LEU 373 lone 1 88 - 1 - QD ARG 103 -?HB3 LEU 73 lone 1 88 - 1 - QD ARG 124 -?HB3 LEU 373 lone 1 82 - 1 - QD ARG 124 -?HB3 LEU 73 lone 1 82 - 1 - HB2 PHE 50 -?HB3 LEU 373 lone 1 62 - 1 - HB2 PHE 50 -?HB3 LEU 73 lone 1 62 - 1 - QD ARG 46 -?HB3 LEU 73 lone 1 73 - 1 - QD ARG 46 -?HB3 LEU 373 lone 1 73 - 1 - 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): 2 out of 18 assignments used, quality = 1.00: * HG LEU 73 + HB2 LEU 73 OK 100 100 - 100 - 3.0=100 HG LEU 73 + HB2 LEU 373 OK 95 100 - 95 - 1909/3.1=15, 2.1/243=14, 1896/1.8=14, 3.0/1911=13...(42) QD2 LEU 93 - HB2 LEU 373 OK 18 99 - 18 - 236/3.0=2, ~3265=2, 1896/1.8=2, ~3258=2...(7) QD2 LEU 93 - HB2 LEU 73 OK 17 99 - 17 - 236/3.0=2, 1896/1.8=2, ~3265=2, ~3258=1...(6) ?HB3 LEU 73 - HB2 LEU 373 OK 13 98 - 13 - 754/4.0=2, 1003/4.6=2, 236/3.0=2, 2636/6.6=1...(6) ?HB3 LEU 73 - HB2 LEU 73 OK 12 98 - 13 - 754/3.8=2, 1003/4.6=2, 236/3.0=2, 1931/3.1=1 QD1 LEU 89 - HB2 LEU 373 poor 8 73 - 11 - 1931/3.1=1, 1896/1.8=1, ~1933=1 HG LEU 73 -?HB3 LEU 373 lone 8 92 - 8 - 2.1/243=2, 1910=1, 2.1/1920=1, 4.3/235=1 QD1 LEU 89 - HB2 LEU 73 poor 8 73 - 10 - 1931/3.1=1, 1896/1.8=1, ~1933=1 HG LEU 73 -?HB3 LEU 73 lone 7 92 - 8 - 2.1/243=2, 1910=1, 2.1/1920=1 QD1 LEU 45 - HB2 LEU 373 poor 7 63 - 11 - 1896/1.8=2, ~1933=1 QD1 LEU 45 - HB2 LEU 73 poor 7 63 - 10 - 1896/1.8=2, ~1933=1 QD2 LEU 93 -?HB3 LEU 73 lone 2 90 - 2 - QD2 LEU 93 -?HB3 LEU 373 lone 2 90 - 2 - QD1 LEU 89 -?HB3 LEU 73 lone 0 62 - 1 - QD1 LEU 89 -?HB3 LEU 373 lone 0 62 - 1 - QD1 LEU 45 -?HB3 LEU 373 lone 0 52 - 1 - QD1 LEU 45 -?HB3 LEU 73 lone 0 52 - 1 - Peak 242 from c13no.peaks (0.28, 1.26, 42.84 ppm; 4.03 A): 2 out of 14 assignments used, quality = 1.00: * QD1 LEU 73 + HB2 LEU 73 OK 100 100 - 100 - 3.1=100 QD1 LEU 73 + HB2 LEU 373 OK 95 100 - 95 - 1930/3.1=17, 1920=15, 2.1/243=15, 1895/1.8=14...(40) QD2 LEU 62 - HB2 LEU 373 OK 44 100 - 44 - 2261/3.0=5, ~1781=5, 1777/3.1=4, 2261/1.8=4...(16) QD2 LEU 62 - HB2 LEU 73 OK 43 100 - 43 - 2261/3.0=5, ~1781=4, 1777/3.1=4, 2261/1.8=4...(15) HB3 ARG 44 - HB2 LEU 373 OK 17 93 - 18 - 1895/1.8=2, 1777/3.1=2, 237/3.0=2, 1915/3.0=1...(7) HB3 ARG 44 - HB2 LEU 73 OK 17 93 - 18 - 1895/1.8=2, 1777/3.1=2, 237/3.0=2, 1915/3.0=1...(7) QD1 LEU 73 -?HB3 LEU 373 poor 9 92 - 10 - 2.1/243=2, 1920=1, 2.1/1910=1, 4.0/235=1 QD1 LEU 73 -?HB3 LEU 73 lone 9 92 - 10 - 2.1/243=2, 1920=1, 2.1/1910=1 QD2 LEU 62 -?HB3 LEU 373 lone 8 90 - 9 - 2.1/2271=1, 2264=1 QD2 LEU 62 -?HB3 LEU 73 lone 8 90 - 9 - 2.1/2271=1, 2264=1 HB3 ARG 44 -?HB3 LEU 373 lone 1 82 - 1 - HB3 ARG 44 -?HB3 LEU 73 lone 1 82 - 1 - ?HB3 LEU 73 - HB2 LEU 73 lone 0 39 - 1 - ?HB3 LEU 73 - HB2 LEU 373 lone 0 39 - 1 - Peak 243 from c13no.peaks (-0.65, 1.26, 42.84 ppm; 4.33 A): 2 out of 4 assignments used, quality = 1.00: * QD2 LEU 73 + HB2 LEU 73 OK 99 99 - 100 - 3.1=100 QD2 LEU 73 + HB2 LEU 373 OK 96 99 - 97 - 1894/1.8=20, 238/3.0=19, 1930/3.1=19, 1909/3.0=16...(43) QD2 LEU 73 -?HB3 LEU 373 lone 8 89 - 9 - 2.1/1920=1, 2.1/1910=1, 4.0/235=1, 4.7/752=1 QD2 LEU 73 -?HB3 LEU 73 lone 8 89 - 8 - 2.1/1920=1, 2.1/1910=1, 4.0/235=1, 4.7/752=1 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): 2 out of 24 assignments used, quality = 1.00: * QB PRO 75 + HA PRO 75 OK 100 100 - 100 - 2.2=100 QB PRO 75 + HA PRO 375 OK 62 100 - 62 - 247=11, 3.6/2717=8, 2.9/1006=7, 2.9/1005=7...(22) HG2 PRO 109 - HA PRO 375 OK 23 89 - 27 - 2.3/2692=8, ~2696=5, 2686/3.6=2, 1009/3.6=2...(11) HG2 PRO 109 - HA PRO 75 OK 23 89 - 26 - 2.3/2692=8, ~2696=5, 2686/3.6=2, 1009/3.6=2...(11) HB2 PRO 112 - HA PRO 375 OK 12 98 - 12 - 2686/3.6=2, 3802/4.8=1, 1009/3.6=1, 2.3/2693=1 HB2 PRO 112 - HA PRO 75 OK 12 98 - 12 - 2686/3.6=2, 3802/4.8=1, 1009/3.6=1, 2.3/2693=1 QB GLN 105 - HA PRO 75 lone 5 99 - 5 - 4.0/2714=1 QB GLN 105 - HA PRO 375 lone 5 99 - 5 - 4.0/2714=1 HG3 PRO 97 - HA PRO 375 lone 3 97 - 3 - HG3 PRO 97 - HA PRO 75 lone 3 97 - 3 - QG PRO 126 - HA PRO 375 lone 2 81 - 3 - QG PRO 126 - HA PRO 75 lone 2 81 - 2 - HB3 PRO 58 - HA PRO 75 lone 2 93 - 2 - HB3 PRO 58 - HA PRO 375 lone 2 93 - 2 - HG3 PRO 98 - HA PRO 375 lone 2 95 - 2 - HG3 PRO 98 - HA PRO 75 lone 2 95 - 2 - QB GLU 114 - HA PRO 375 lone 2 71 - 2 - QB GLU 114 - HA PRO 75 lone 1 71 - 2 - QB GLN 59 - HA PRO 375 lone 1 81 - 1 - QB GLN 59 - HA PRO 75 lone 1 81 - 1 - HB3 PRO 38 - HA PRO 375 lone 1 98 - 1 - HB3 PRO 38 - HA PRO 75 lone 1 98 - 1 - HG3 PRO 40 - HA PRO 375 lone 1 78 - 1 - HG3 PRO 40 - HA PRO 75 lone 1 78 - 1 - Peak 246 from c13no.peaks (1.99, 4.35, 64.12 ppm; 4.09 A): 4 out of 28 assignments used, quality = 1.00: * QG PRO 75 + HA PRO 75 OK 100 100 - 100 - 3.5=100 QG PRO 75 + HA PRO 375 OK 70 100 - 70 - 2.0/247=10, 2698=10, 2.2/1006=10, 2.2/1005=10...(25) QB GLU 76 + HA PRO 75 OK 63 100 - 63 - 5.3=45, 1010/3.6=7, ~2719=5, 249/2.2=4...(14) QB GLU 76 + HA PRO 375 OK 54 100 - 55 - 2738/3.5=12, 3.4/2717=10, 258/5.3=6, 5.1/247=5...(20) HB2 PRO 109 - HA PRO 375 OK 36 100 - 36 - 1.8/2692=10, ~2696=7, 249/2.2=3, 2.3/245=3...(13) HB2 PRO 109 - HA PRO 75 OK 35 100 - 36 - 1.8/2692=10, ~2696=7, 249/2.2=3, 2.3/245=3...(14) QB ARG 70 - HA PRO 375 OK 28 99 - 28 - 2.5/2676=5, 2583/3.6=3, 2098/5.9=3, 249/2.2=3...(9) QB ARG 70 - HA PRO 75 OK 28 99 - 28 - 2.5/2676=5, 2098/5.6=4, 2583/3.6=3, 249/2.2=3...(9) QB ARG 123 - HA PRO 375 OK 14 95 - 14 - 4.0/608=1, 6.1/2692=1, 2.5/2693=1 QB ARG 123 - HA PRO 75 OK 13 95 - 14 - 4.0/608=1, 6.1/2692=1, 2.5/2693=1 HG LEU 93 - HA PRO 375 OK 12 97 - 12 - 2698=2, 2719/3.5=1, 2702/3.6=1, 2699/3.6=1 HG LEU 93 - HA PRO 75 OK 11 97 - 12 - 2698=2, 2719/3.6=1, 2702/3.6=1 QB GLN 82 - HA PRO 375 OK 11 96 - 12 - 6.9/1643=3, 2.1/2620=2, 8.3/3007=2, 6.7/2714=2 QB GLN 82 - HA PRO 75 OK 11 96 - 11 - 6.9/1643=3, 2.1/2620=2, 8.3/3007=2, 6.7/2714=2 HB2 ARG 103 - HA PRO 75 lone 5 98 - 5 - HB2 ARG 103 - HA PRO 375 lone 5 98 - 5 - HB3 GLU 60 - HA PRO 375 lone 4 87 - 5 - HB3 GLU 60 - HA PRO 75 lone 4 87 - 4 - HB VAL 104 - HA PRO 75 lone 3 81 - 4 - HB3 PRO 126 - HA PRO 375 lone 3 100 - 3 - HB VAL 104 - HA PRO 375 lone 3 81 - 4 - HB3 PRO 126 - HA PRO 75 lone 3 100 - 3 - HB3 PRO 98 - HA PRO 375 lone 3 100 - 3 - HB3 PRO 98 - HA PRO 75 lone 3 100 - 3 - HB2 GLU 53 - HA PRO 75 lone 2 95 - 2 - HB2 GLU 53 - HA PRO 375 lone 2 95 - 2 - HB2 GLU 81 - HA PRO 375 lone 1 65 - 2 - HB2 GLU 81 - HA PRO 75 lone 1 65 - 2 - Peak 247 from c13no.peaks (4.35, 2.09, 32.40 ppm; 4.06 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 75 + QB PRO 75 OK 100 100 - 100 - 2.2=100 HA PRO 75 + QB PRO 375 OK 67 100 - 67 - 245=12, 2717/3.7=10, 1006/2.9=8, 1005/2.9=8...(25) HA ARG 124 - QB PRO 375 OK 19 89 - 21 - 3.0/2696=3, 2698/2.0=2, 1006/2.9=2, 1005/2.9=2...(10) HA ARG 124 - QB PRO 75 OK 18 89 - 20 - 3.0/2696=3, 2698/2.0=2, 1006/2.9=2, 1005/2.9=2...(10) HA GLN 107 - QB PRO 375 OK 11 78 - 14 - 1006/2.9=2, 1005/2.9=2, 2698/2.0=1, ~1234=1...(6) HA GLN 107 - QB PRO 75 OK 11 78 - 14 - 1006/2.9=2, 1005/2.9=2, 2698/2.0=1, ~1234=1...(6) HA ARG 123 - QB PRO 375 poor 9 76 - 12 - 1006/2.9=1, 1005/2.9=1, 2698/2.0=1, 308/3.7=1 HA ARG 123 - QB PRO 75 poor 9 76 - 11 - 1006/2.9=1, 1005/2.9=1, 2698/2.0=1, 308/3.6=1 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 28 assignments used, quality = 1.00: * QG PRO 75 + QB PRO 75 OK 100 100 - 100 - 2.0=100 QG PRO 75 - QB PRO 375 OK 32 100 - 32 - 2.2/2686=3, 2719/3.7=2, 3.5/247=2, 2698/2.2=2...(22) QB GLU 76 - QB PRO 75 OK 22 100 - 22 - 5.1=11, 1010/3.6=2, ~2719=2, ~2705=1...(6) HB2 PRO 109 - QB PRO 375 OK 19 100 - 19 - 1.8/2696=5, 477=2, ~2692=2 HB2 PRO 109 - QB PRO 75 OK 19 100 - 19 - 1.8/2696=5, 477=2, ~2692=2 QB GLU 76 - QB PRO 375 OK 18 100 - 18 - 2738/3.7=4, ~2717=2, 258/5.2=2, ~2719=2...(8) QB ARG 70 - QB PRO 75 OK 16 99 - 16 - 2583/2.9=1, ~2688=1, ~2687=1, ~2594=1 QB ARG 70 - QB PRO 375 OK 16 99 - 16 - ~2688=1, 2583/2.9=1, ~2687=1, ~2594=1 HG LEU 93 - QB PRO 75 lone 5 97 - 5 - QB ARG 123 - QB PRO 375 lone 5 95 - 5 - HG LEU 93 - QB PRO 375 lone 5 97 - 5 - QB ARG 123 - QB PRO 75 lone 5 95 - 5 - HB2 ARG 103 - QB PRO 375 lone 2 98 - 2 - HB2 ARG 103 - QB PRO 75 lone 2 98 - 2 - QB GLN 82 - QB PRO 375 lone 1 96 - 1 - QB GLN 82 - QB PRO 75 lone 1 96 - 1 - HB3 PRO 126 - QB PRO 75 lone 1 100 - 1 - HB3 PRO 126 - QB PRO 375 lone 1 100 - 1 - HB3 PRO 98 - QB PRO 375 lone 1 100 - 1 - HB3 PRO 98 - QB PRO 75 lone 1 100 - 1 - HB VAL 104 - QB PRO 75 lone 1 81 - 1 - HB VAL 104 - QB PRO 375 lone 1 81 - 1 - HB3 GLU 60 - QB PRO 375 lone 1 87 - 1 - HB3 GLU 60 - QB PRO 75 lone 1 87 - 1 - HB2 GLU 53 - QB PRO 75 lone 0 95 - 1 - HB2 GLU 53 - QB PRO 375 lone 0 95 - 0 - HB2 GLU 81 - QB PRO 375 lone 0 65 - 0 - HB2 GLU 81 - QB PRO 75 lone 0 65 - 0 - 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): 2 out of 32 assignments used, quality = 1.00: * QB GLU 76 + HA GLU 76 OK 100 100 - 100 - 2.5=100 QB GLU 76 + HA GLU 376 OK 55 100 - 55 - 258=8, 2.5/2743=7, 2738/3.0=6, 2.5/2744=6...(21) QG PRO 75 - HA GLU 76 OK 28 100 - 28 - 6.0=10, 2719/3.0=5, ~2705=3, ~310=2...(8) QG PRO 75 - HA GLU 376 OK 26 100 - 27 - 2719/3.0=4, 4.8/2736=4, ~2705=3, 5.8/258=2...(10) HB2 PRO 109 - HA GLU 76 lone 8 100 - 9 - ~1014=2, 3692=1 HB2 PRO 109 - HA GLU 376 lone 8 100 - 9 - ~1014=2, 3692=1 QB ARG 70 - HA GLU 376 lone 7 96 - 7 - QB ARG 70 - HA GLU 76 lone 7 96 - 7 - HB2 ARG 103 - HA GLU 376 lone 3 100 - 3 - HB2 ARG 103 - HA GLU 76 lone 3 100 - 3 - QB ARG 123 - HA GLU 376 lone 3 89 - 3 - QB ARG 123 - HA GLU 76 lone 3 89 - 3 - HG LEU 93 - HA GLU 376 lone 3 99 - 3 - HG LEU 93 - HA GLU 76 lone 3 99 - 3 - HB3 GLU 60 - HA GLU 376 lone 3 93 - 3 - HB3 GLU 60 - HA GLU 76 lone 3 93 - 3 - HB3 PRO 126 - HA GLU 76 lone 2 98 - 2 - HB3 PRO 126 - HA GLU 376 lone 2 98 - 2 - HB3 PRO 98 - HA GLU 76 lone 2 100 - 1 - HB3 PRO 98 - HA GLU 376 lone 2 100 - 1 - QB GLN 82 - HA GLU 376 lone 1 99 - 1 - QB GLN 82 - HA GLU 76 lone 1 99 - 1 - HB VAL 104 - HA GLU 376 lone 1 71 - 1 - HB VAL 104 - HA GLU 76 lone 1 71 - 1 - HB2 GLU 53 - HA GLU 76 lone 0 89 - 1 - HB2 GLU 53 - HA GLU 376 lone 0 89 - 1 - HB2 GLU 81 - HA GLU 376 lone 0 76 - 1 - HB2 GLU 113 - HA GLU 76 lone 0 68 - 1 - HB2 GLU 81 - HA GLU 76 lone 0 76 - 0 - HB2 GLU 113 - HA GLU 376 lone 0 68 - 1 - QB GLU 54 - HA GLU 376 lone 0 65 - 0 - QB GLU 54 - HA GLU 76 lone 0 65 - 0 - Peak 258 from c13no.peaks (4.19, 1.99, 28.30 ppm; 3.51 A): 2 out of 14 assignments used, quality = 1.00: * HA GLU 76 + QB GLU 76 OK 100 100 - 100 - 2.5=100 HA GLU 76 + QB GLU 376 OK 73 100 - 73 - 3.0/2738=10, 2743/2.5=10, 252=10, 2736/3.3=10...(25) HA LEU 86 - QB GLU 376 OK 12 100 - 12 - 3087/3.9=2, 309/3.3=1, 2748/2.5=1, 2747/2.5=1 HA LEU 86 - QB GLU 76 OK 11 100 - 11 - 3087/4.0=2, 309/3.4=1, 2748/2.5=1, 3.0/1094=1 HA3 GLY 57 - QB GLU 376 lone 5 92 - 6 - HA ARG 103 - QB GLU 376 lone 5 97 - 5 - HA3 GLY 57 - QB GLU 76 lone 5 92 - 5 - HA ARG 103 - QB GLU 76 lone 5 97 - 5 - HA LEU 118 - QB GLU 376 lone 4 100 - 3 - HA LEU 118 - QB GLU 76 lone 3 100 - 3 - HA GLU 67 - QB GLU 376 lone 3 85 - 4 - HA GLU 67 - QB GLU 76 lone 3 85 - 3 - HA2 GLY 39 - QB GLU 376 lone 1 87 - 1 - HA2 GLY 39 - QB GLU 76 lone 1 87 - 1 - 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): 2 out of 14 assignments used, quality = 1.00: * HB VAL 77 + HA VAL 77 OK 100 100 - 100 - 3.0=100 HB VAL 77 + HA VAL 377 OK 60 100 - 60 - 266=13, 2.1/670=8, 1016/3.0=7, 2.1/672=7...(25) HG3 PRO 58 - HA VAL 377 lone 7 100 - 6 - HG3 PRO 58 - HA VAL 77 lone 6 100 - 6 - HB2 MET 83 - HA VAL 377 lone 4 60 - 7 - 4.1/2773=1 HB2 MET 83 - HA VAL 77 lone 4 60 - 6 - 4.1/2773=1 HB2 LEU 68 - HA VAL 377 lone 3 60 - 5 - 3.1/2486=1 HB2 LEU 68 - HA VAL 77 lone 3 60 - 4 - 3.1/2486=1 HG2 PRO 98 - HA VAL 377 lone 2 100 - 2 - HG2 PRO 98 - HA VAL 77 lone 2 100 - 2 - HG3 GLU 41 - HA VAL 377 lone 1 100 - 1 - HG3 GLU 41 - HA VAL 77 lone 1 100 - 1 - HG3 GLU 81 - HA VAL 377 lone 1 60 - 2 - HG3 GLU 81 - HA VAL 77 lone 1 60 - 2 - Peak 264 from c13no.peaks (0.90, 4.42, 62.23 ppm; 3.02 A): 4 out of 20 assignments used, quality = 1.00: * QG1 VAL 77 + HA VAL 77 OK 89 100 - 89 - 3.2=84, 2763/3.0=6, ~1016=4, ~1737=4...(9) QG2 VAL 77 + HA VAL 77 OK 80 89 - 91 - 3.2=84, 2.1/672=10, 1737/3.0=8, 1738/3.6=5...(13) QG1 VAL 77 + HA VAL 377 OK 56 100 - 57 - 672=10, 2.1/263=9, 2.1/670=7, 4.0/302=5...(23) QG2 VAL 77 + HA VAL 377 OK 52 89 - 59 - 670=9, 2.1/263=9, 1737/3.0=7, 2.1/672=6...(26) QG1 VAL 88 - HA VAL 377 lone 7 100 - 7 - 672=1 QD2 LEU 86 - HA VAL 377 lone 7 95 - 7 - 3997/6.9=1, 3079/3.6=1 QG1 VAL 88 - HA VAL 77 lone 7 100 - 7 - 672=1 QD2 LEU 86 - HA VAL 77 lone 7 95 - 7 - 3997/6.8=1, 3079/3.6=1 QG2 ILE 100 - HA VAL 377 lone 2 100 - 2 - QG2 ILE 100 - HA VAL 77 lone 2 100 - 2 - HB3 LEU 96 - HA VAL 377 lone 2 89 - 2 - HB3 LEU 96 - HA VAL 77 lone 2 89 - 2 - QD2 LEU 118 - HA VAL 377 lone 1 96 - 2 - QD2 LEU 118 - HA VAL 77 lone 1 96 - 1 - ?HB3 LEU 73 - HA VAL 377 lone 1 100 - 1 - ?HB3 LEU 73 - HA VAL 77 lone 1 100 - 1 - QD1 ILE 100 - HA VAL 377 lone 1 76 - 1 - QD1 ILE 100 - HA VAL 77 lone 1 76 - 1 - QD1 LEU 118 - HA VAL 377 lone 0 60 - 1 - QD1 LEU 118 - HA VAL 77 lone 0 60 - 1 - Peak 265 from c13no.peaks (0.88, 4.42, 62.23 ppm; 3.02 A): 4 out of 22 assignments used, quality = 1.00: * QG2 VAL 77 + HA VAL 77 OK 91 100 - 91 - 3.2=84, 2.1/672=10, 1737/3.0=9, 1738/3.6=5...(14) QG1 VAL 77 + HA VAL 77 OK 79 89 - 89 - 3.2=84, 1028/3.0=5, ~1016=4, ~1737=4...(9) QG2 VAL 77 + HA VAL 377 OK 61 100 - 61 - 670=10, 2.1/263=9, 1737/3.0=8, 2.1/672=6...(27) QG1 VAL 77 + HA VAL 377 OK 49 89 - 56 - 672=9, 2.1/263=9, 2.1/670=7, 4.0/302=5...(23) QD2 LEU 86 - HA VAL 377 lone 8 100 - 8 - 3997/6.9=1, 3079/3.6=1 QD2 LEU 86 - HA VAL 77 lone 7 100 - 7 - 3997/6.8=2, 3079/3.6=1 QG1 VAL 88 - HA VAL 377 lone 5 81 - 6 - 672=1 QG1 VAL 88 - HA VAL 77 lone 5 81 - 6 - 672=1 QG2 ILE 100 - HA VAL 377 lone 2 93 - 2 - QG2 ILE 100 - HA VAL 77 lone 2 93 - 2 - QQG VAL 104 - HA VAL 377 lone 2 93 - 2 - QD2 LEU 122 - HA VAL 377 lone 2 87 - 2 - QD1 ILE 100 - HA VAL 377 lone 2 99 - 2 - QD1 ILE 100 - HA VAL 77 lone 1 99 - 1 - QD2 LEU 122 - HA VAL 77 lone 2 87 - 2 - QQG VAL 104 - HA VAL 77 lone 1 93 - 2 - QD1 LEU 122 - HA VAL 377 lone 1 89 - 2 - QD1 LEU 122 - HA VAL 77 lone 1 89 - 1 - ?HB3 LEU 73 - HA VAL 377 lone 1 100 - 1 - ?HB3 LEU 73 - HA VAL 77 lone 1 100 - 1 - QD2 LEU 118 - HA VAL 377 lone 1 60 - 1 - QD2 LEU 118 - HA VAL 77 lone 1 60 - 1 - Peak 266 from c13no.peaks (4.42, 2.19, 34.56 ppm; 3.15 A): 2 out of 12 assignments used, quality = 1.00: * HA VAL 77 + HB VAL 77 OK 100 100 - 100 - 3.0=100 HA VAL 77 + HB VAL 377 OK 62 100 - 62 - 263=15, 670/2.1=8, 3.0/1016=8, 672/2.1=7...(25) HA SER 79 - HB VAL 377 OK 19 83 - 23 - 5.8/1024=3, ~2766=3, 670/2.1=2, 672/2.1=2...(12) HA SER 79 - HB VAL 77 OK 18 83 - 22 - 5.8/1024=3, ~2766=3, 670/2.1=3, 672/2.1=2...(10) HB2 SER 79 - HB VAL 377 OK 12 83 - 14 - 8.8/263=2, ~1735=2, 8.3/1732=1, 7.3/1024=1...(9) HB2 SER 79 - HB VAL 77 OK 10 83 - 12 - 670/2.1=2, 7.3/1024=2, ~1735=2, 672/2.1=1 HA PHE 47 - HB VAL 377 lone 5 100 - 5 - HA PHE 47 - HB VAL 77 lone 5 100 - 5 - HA2 GLY 57 - HB VAL 377 lone 3 100 - 3 - HA2 GLY 57 - HB VAL 77 lone 3 100 - 3 - HA PRO 126 - HB VAL 377 lone 3 96 - 3 - HA PRO 126 - HB VAL 77 lone 3 96 - 3 - 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 20 assignments used, quality = 1.00: * QG1 VAL 77 + HB VAL 77 OK 100 100 - 100 - 2.1=100 QG2 VAL 77 + HB VAL 77 OK 89 89 - 100 - 2.1=100 QG1 VAL 77 - HB VAL 377 OK 42 100 - 42 - 2778=7, 2.1/1732=6, 3.2/263=5, 672/3.0=4...(18) QG2 VAL 77 - HB VAL 377 OK 38 89 - 43 - 1732=9, 3.2/263=5, 2.1/2778=4, 4.0/1016=4...(17) QD2 LEU 86 - HB VAL 377 lone 6 95 - 7 - QG1 VAL 88 - HB VAL 377 lone 6 100 - 6 - QG1 VAL 88 - HB VAL 77 lone 6 100 - 6 - QD2 LEU 86 - HB VAL 77 lone 6 95 - 6 - QG2 ILE 100 - HB VAL 377 lone 2 100 - 2 - QG2 ILE 100 - HB VAL 77 lone 1 100 - 1 - QD2 LEU 118 - HB VAL 77 lone 1 96 - 1 - QD2 LEU 118 - HB VAL 377 lone 1 96 - 1 - HB3 LEU 96 - HB VAL 377 lone 1 89 - 1 - HB3 LEU 96 - HB VAL 77 lone 1 89 - 1 - ?HB3 LEU 73 - HB VAL 77 lone 1 100 - 1 - ?HB3 LEU 73 - HB VAL 377 lone 1 100 - 1 - QD1 ILE 100 - HB VAL 77 lone 1 76 - 1 - QD1 ILE 100 - HB VAL 377 lone 1 76 - 1 - QD1 LEU 118 - HB VAL 77 lone 0 60 - 1 - QD1 LEU 118 - HB VAL 377 lone 0 60 - 1 - Peak 269 from c13no.peaks (0.88, 2.19, 34.56 ppm; 2.67 A): 3 out of 22 assignments used, quality = 1.00: * QG2 VAL 77 + HB VAL 77 OK 100 100 - 100 - 2.1=100 QG1 VAL 77 + HB VAL 77 OK 89 89 - 100 - 2.1=100 QG2 VAL 77 + HB VAL 377 OK 46 100 - 46 - 1732=10, 3.2/263=5, 670/3.0=4, 2.1/2778=4...(19) QG1 VAL 77 - HB VAL 377 OK 36 89 - 40 - 2.1/1732=6, 2778=6, 3.2/263=5, 4.0/1016=4...(17) QD2 LEU 86 - HB VAL 377 lone 7 100 - 7 - QD2 LEU 86 - HB VAL 77 lone 6 100 - 6 - QG1 VAL 88 - HB VAL 377 lone 4 81 - 5 - QG1 VAL 88 - HB VAL 77 lone 4 81 - 5 - QG2 ILE 100 - HB VAL 377 lone 1 93 - 2 - QG2 ILE 100 - HB VAL 77 lone 1 93 - 1 - QD1 ILE 100 - HB VAL 377 lone 1 99 - 1 - QD1 ILE 100 - HB VAL 77 lone 1 99 - 1 - QQG VAL 104 - HB VAL 377 lone 1 93 - 1 - QQG VAL 104 - HB VAL 77 lone 1 93 - 1 - QD2 LEU 122 - HB VAL 377 lone 1 87 - 1 - QD2 LEU 122 - HB VAL 77 lone 1 87 - 1 - QD1 LEU 122 - HB VAL 377 lone 1 89 - 1 - QD1 LEU 122 - HB VAL 77 lone 1 89 - 1 - ?HB3 LEU 73 - HB VAL 77 lone 1 100 - 1 - ?HB3 LEU 73 - HB VAL 377 lone 1 100 - 1 - QD2 LEU 118 - HB VAL 77 lone 1 60 - 1 - QD2 LEU 118 - HB VAL 377 lone 1 60 - 1 - 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): 2 out of 14 assignments used, quality = 1.00: * HB2 ARG 78 + HA ARG 78 OK 100 100 - 100 - 3.0=100 HB2 ARG 78 + HA ARG 378 OK 85 100 - 85 - 3.0/2787=12, 1.8/1201=11, 275=11, 2782/3.0=10...(31) HB3 ARG 108 - HA ARG 378 OK 25 99 - 25 - 2782/3.0=3, 2.5/1201=3, 1.8/272=2, 3645/5.7=2...(12) HB3 ARG 108 - HA ARG 78 OK 24 99 - 25 - 2.5/1201=3, 2782/3.0=3, 3645/5.7=2, 1.8/272=2...(12) QG ARG 124 - HA ARG 378 lone 7 76 - 10 - ~299=6 QG ARG 124 - HA ARG 78 lone 7 76 - 9 - ~299=6 HB3 LEU 87 - HA ARG 378 lone 6 95 - 6 - HB3 LEU 87 - HA ARG 78 lone 6 95 - 6 - QB GLN 91 - HA ARG 378 lone 2 87 - 3 - QB GLN 91 - HA ARG 78 lone 2 87 - 2 - HG LEU 89 - HA ARG 378 lone 0 60 - 1 - HG LEU 89 - HA ARG 78 lone 0 60 - 1 - ?HB3 LEU 73 - HA ARG 378 lone 0 34 - 0 - ?HB3 LEU 73 - HA ARG 78 lone 0 34 - 0 - Peak 272 from c13no.peaks (1.77, 4.63, 56.61 ppm; 3.56 A): 2 out of 34 assignments used, quality = 0.96: * HG2 ARG 78 + HA ARG 78 OK 82 100 - 82 - 4.2=62, 2816/3.0=14, 1.8/1209=11, 2830/3.6=7...(18) HG2 ARG 78 + HA ARG 378 OK 80 100 - 80 - 1.8/2787=11, 2816/3.0=11, 2789=8, 3.0/271=8...(38) QE MET 83 - HA ARG 378 OK 43 100 - 43 - 1645/3.0=9, 1642/4.8=6, 1647/3.0=5, 1638/5.9=4...(17) QE MET 83 - HA ARG 78 OK 41 100 - 41 - 1645/3.0=8, 1642/4.9=5, 1647/3.0=4, 1650/6.6=3...(17) HB2 ARG 108 - HA ARG 378 OK 21 100 - 21 - 1.8/271=3, 2.5/1201=3, ~2782=2, ~1286=1...(11) HB2 ARG 108 - HA ARG 78 OK 20 100 - 21 - 1.8/271=3, 2.5/1201=2, ~2782=2, ~1286=1...(12) QD LYS 80 - HA ARG 378 OK 14 65 - 21 - 2878/3.0=2, 2.5/273=2, 3.3/1209=2, 2897/6.9=2...(11) QB LEU 84 - HA ARG 378 OK 13 95 - 14 - 3013/3.0=2, 1034/3.6=1, 3000/5.9=1 QB LEU 84 - HA ARG 78 OK 12 95 - 13 - 3013/3.0=2, 1034/3.6=1, 3000/6.1=1 QD LYS 80 - HA ARG 78 OK 12 65 - 18 - 3.3/1209=2, 2.5/273=2, 2878/3.0=2, 1034/3.6=1...(9) HB2 LEU 86 - HA ARG 378 OK 10 100 - 10 - HB2 LEU 86 - HA ARG 78 OK 10 100 - 10 - HB3 GLU 53 - HA ARG 378 lone 6 78 - 8 - HG3 PRO 109 - HA ARG 378 lone 6 83 - 7 - HG3 PRO 109 - HA ARG 78 lone 6 83 - 7 - HB3 GLU 53 - HA ARG 78 lone 6 78 - 7 - HB2 LEU 62 - HA ARG 378 lone 5 90 - 5 - 3.8/875=2, 5.8/1605=1, 7.2/872=1 HB2 LEU 62 - HA ARG 78 lone 5 90 - 5 - 3.8/875=2, 5.8/1605=1 QB ARG 48 - HA ARG 378 lone 5 93 - 5 - QB ARG 48 - HA ARG 78 lone 4 93 - 5 - HG2 ARG 70 - HA ARG 378 lone 4 73 - 5 - 1.8/1201=1 HG2 ARG 70 - HA ARG 78 lone 4 73 - 5 - 1.8/1201=1 HB3 ARG 74 - HA ARG 378 lone 2 60 - 4 - 2672/3.0=1 HB2 LEU 45 - HA ARG 78 lone 2 95 - 2 - HB3 ARG 74 - HA ARG 78 lone 2 60 - 4 - 2672/3.0=1 HG3 ARG 123 - HA ARG 378 lone 2 90 - 2 - HB2 LEU 45 - HA ARG 378 lone 2 95 - 2 - HG3 ARG 123 - HA ARG 78 lone 2 90 - 2 - HG3 ARG 103 - HA ARG 378 lone 1 71 - 1 - HG3 ARG 103 - HA ARG 78 lone 1 71 - 1 - HB3 GLU 41 - HA ARG 378 lone 1 65 - 1 - HB3 GLU 41 - HA ARG 78 lone 1 65 - 1 - ?HB3 LEU 73 - HA ARG 78 lone 0 27 - 0 - ?HB3 LEU 73 - HA ARG 378 lone 0 27 - 0 - Peak 273 from c13no.peaks (3.06, 4.63, 56.61 ppm; 4.84 A): 2 out of 14 assignments used, quality = 1.00: * HD2 ARG 78 + HA ARG 78 OK 98 100 - 98 - 4.9=94, 3.0/1209=15, ~2816=10, 1020/3.0=9...(19) HD2 ARG 78 + HA ARG 378 OK 92 100 - 92 - 3.0/2787=17, 3.0/2789=13, 3.5/2785=13, 3.5/275=13...(31) HE2 LYS 80 - HA ARG 378 OK 38 87 - 43 - 2893/6.9=6, 1029/3.6=5, 2871/3.0=5, 2877/5.4=4...(16) HE2 LYS 80 - HA ARG 78 OK 36 87 - 41 - 2893/6.6=6, 2871/3.0=4, 1029/3.6=4, 2877/5.4=4...(16) HB2 CYS 49 - HA ARG 378 poor 10 87 - 11 - 2007/3.0=2, 1029/3.6=1, ~2005=1, 2002/6.1=1 HB3 PHE 92 - HA ARG 378 lone 9 96 - 10 - 4.4/110=2, 1029/3.6=1 HB2 CYS 49 - HA ARG 78 poor 9 87 - 11 - 2007/3.0=2, 1029/3.6=1 HB3 PHE 92 - HA ARG 78 lone 9 96 - 9 - 4.4/110=2 HD2 ARG 66 - HA ARG 78 poor 9 68 - 13 - 2839/3.6=2, 1039/6.6=1 HD2 ARG 66 - HA ARG 378 poor 9 68 - 13 - 2839/3.6=2 HD3 ARG 66 - HA ARG 78 poor 7 71 - 10 - 2839/3.6=1 HD3 ARG 66 - HA ARG 378 poor 7 71 - 10 - 2839/3.6=1 HB3 PHE 47 - HA ARG 378 lone 2 63 - 3 - HB3 PHE 47 - HA ARG 78 lone 2 63 - 3 - Peak 274 from c13no.peaks (2.77, 4.63, 56.61 ppm; 5.50 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 78 + HA ARG 78 OK 100 100 - 100 - 4.9=100 HD3 ARG 78 + HA ARG 378 OK 96 100 - 96 - 3.0/2787=20, 3.5/2785=17, 3.5/275=16, 3.0/2789=16...(30) QB TYR 52 - HA ARG 378 OK 26 96 - 27 - 2.1/42=4, 279/3.0=3, 2793/4.1=3, 1021/3.0=3...(10) QB TYR 52 - HA ARG 78 OK 25 96 - 26 - 2.1/42=4, 279/3.0=3, 2793/4.2=3, 1021/3.0=3...(10) HB3 TRP 72 - HA ARG 378 OK 13 98 - 13 - 1021/3.0=2, 1030/3.6=2, 2781/3.0=2, 279/3.0=2...(6) HB3 TRP 72 - HA ARG 78 OK 13 98 - 13 - 1021/3.0=2, 1030/3.6=2, 2781/3.0=2, 279/3.0=2 HB2 ASP 37 - HA ARG 378 lone 2 83 - 2 - HB2 ASP 37 - HA ARG 78 lone 2 83 - 2 - Peak 275 from c13no.peaks (4.63, 1.70, 32.61 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: * HA ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 3.0=100 HA ARG 78 + HB2 ARG 378 OK 96 100 - 96 - 2785/1.8=19, 2787/2.9=18, 271=16, 3.0/2782=14...(32) HA PRO 58 - HB2 ARG 378 lone 5 78 - 6 - 298/4.0=1 HA PRO 58 - HB2 ARG 78 lone 5 78 - 6 - 298/4.0=1 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): 4 out of 34 assignments used, quality = 1.00: * HG2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 3.0=100 HG2 ARG 78 + HB2 ARG 378 OK 92 100 - 93 - 2816=16, 1.8/2821=13, 2815/1.8=11, 2814/2.9=10...(44) QE MET 83 + HB2 ARG 378 OK 53 100 - 54 - 1645/1.8=13, 1642/3.6=10, 3.3/2780=6, 1647/4.0=4...(19) QE MET 83 + HB2 ARG 78 OK 51 100 - 52 - 1645/1.8=12, 1642/3.5=10, 3.3/2780=6, 1647/4.0=4...(18) HB2 ARG 108 - HB2 ARG 378 OK 26 100 - 27 - 2.5/1286=4, ~2782=3, 3.0/1275=2, 2822/1.8=2...(14) HB2 ARG 108 - HB2 ARG 78 OK 26 100 - 26 - 2.5/1286=4, ~2782=3, 3.0/1275=2, 2822/1.8=2...(12) QD LYS 80 - HB2 ARG 378 OK 21 65 - 33 - 2878/1.8=4, ~2872=3, ~2871=3, 3.3/2821=3...(18) QD LYS 80 - HB2 ARG 78 OK 18 65 - 27 - 2878/1.8=3, ~2872=3, ~2871=2, 3.3/2821=2...(13) QB LEU 84 - HB2 ARG 378 OK 18 95 - 19 - 6.6/2780=3, 3013/4.0=2, 3.3/2826=2, ~2824=2...(7) QB LEU 84 - HB2 ARG 78 OK 17 95 - 18 - 6.6/2780=3, 3013/4.0=2, 3.3/2826=2, ~2824=1...(6) HB2 LEU 86 - HB2 ARG 378 OK 15 100 - 15 - ~2786=1, 2791/2.9=1, 2797/3.6=1, ~2817=1 HB2 LEU 86 - HB2 ARG 78 OK 14 100 - 14 - ~2786=1, 2797/3.5=1, 2791/3.0=1, ~2817=1 HB3 GLU 53 - HB2 ARG 378 poor 9 78 - 12 - 2814/2.9=1, 2816=1 HB3 GLU 53 - HB2 ARG 78 poor 8 78 - 10 - 2814/3.0=1 QB ARG 48 - HB2 ARG 378 lone 7 93 - 8 - 3.9/2826=1 HG3 PRO 109 - HB2 ARG 378 lone 7 83 - 8 - 6.3/1286=1 HG3 PRO 109 - HB2 ARG 78 lone 7 83 - 8 - 6.3/1286=1 QB ARG 48 - HB2 ARG 78 lone 7 93 - 7 - HG2 ARG 70 - HB2 ARG 378 lone 5 73 - 7 - 1.8/2820=1 HG3 ARG 123 - HB2 ARG 378 lone 5 90 - 6 - 4.9/2828=2 HG2 ARG 70 - HB2 ARG 78 lone 5 73 - 7 - 1.8/2820=1 HG3 ARG 123 - HB2 ARG 78 lone 5 90 - 5 - 4.9/2828=2 HB2 LEU 62 - HB2 ARG 378 lone 4 90 - 5 - 7.2/2828=2 HB2 LEU 62 - HB2 ARG 78 lone 4 90 - 4 - 7.2/2828=2 HB2 LEU 45 - HB2 ARG 78 lone 3 95 - 3 - HB2 LEU 45 - HB2 ARG 378 lone 3 95 - 3 - HB3 ARG 74 - HB2 ARG 378 lone 2 60 - 4 - 2672/4.0=1 HB3 ARG 74 - HB2 ARG 78 lone 2 60 - 3 - 2672/4.0=1 HB3 GLU 41 - HB2 ARG 378 lone 1 65 - 2 - HB3 GLU 41 - HB2 ARG 78 lone 1 65 - 2 - HG3 ARG 103 - HB2 ARG 378 lone 1 71 - 1 - HG3 ARG 103 - HB2 ARG 78 lone 1 71 - 1 - ?HB3 LEU 73 - HB2 ARG 378 lone 0 27 - 0 - ?HB3 LEU 73 - HB2 ARG 78 lone 0 27 - 0 - Peak 278 from c13no.peaks (3.06, 1.70, 32.61 ppm; 5.45 A): 2 out of 14 assignments used, quality = 1.00: * HD2 ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 3.5=100 HD2 ARG 78 + HB2 ARG 378 OK 97 100 - 97 - 1.8/2798=16, 3.0/2816=16, 3.0/2821=16, 3.5/2782=14...(34) HE2 LYS 80 - HB2 ARG 378 OK 44 87 - 51 - 2893/7.6=7, ~2872=6, 2871/1.8=6, ~2878=5...(17) HE2 LYS 80 - HB2 ARG 78 OK 41 87 - 47 - 2893/7.7=6, ~2872=5, 2871/1.8=5, 273/3.0=4...(16) HB2 CYS 49 - HB2 ARG 378 OK 12 87 - 14 - 2007/4.0=2, 4.1/2826=2, 1029/4.7=1, 2784/1.8=1...(8) HB2 CYS 49 - HB2 ARG 78 OK 12 87 - 14 - 2007/4.0=2, 4.1/2826=2, 1029/4.6=1, 2784/1.8=1...(7) HD2 ARG 66 - HB2 ARG 78 OK 12 68 - 17 - 2839/4.6=2, 2819/3.0=1, 2794/3.5=1, 2784/1.8=1...(8) HD2 ARG 66 - HB2 ARG 378 OK 11 68 - 17 - 2839/4.7=2, 2819/2.9=1, 2794/3.6=1, 2784/1.8=1...(8) HD3 ARG 66 - HB2 ARG 78 OK 10 71 - 14 - 2784/1.8=1, 2839/4.6=1, 1.8/2807=1 HD3 ARG 66 - HB2 ARG 378 OK 10 71 - 14 - 2784/1.8=1, 2839/4.7=1, ~2819=1, 1.8/2807=1 HB3 PHE 92 - HB2 ARG 378 lone 9 96 - 9 - 273/3.0=1, 1029/4.7=1 HB3 PHE 92 - HB2 ARG 78 lone 9 96 - 9 - 273/3.0=1 HB3 PHE 47 - HB2 ARG 378 lone 3 63 - 5 - HB3 PHE 47 - HB2 ARG 78 lone 3 63 - 5 - Peak 279 from c13no.peaks (2.77, 1.70, 32.61 ppm; 5.35 A): 2 out of 8 assignments used, quality = 1.00: * HD3 ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 3.5=100 HD3 ARG 78 + HB2 ARG 378 OK 96 100 - 96 - 2798=16, 3.0/2816=16, 3.0/2821=15, 2799/2.9=15...(31) QB TYR 52 - HB2 ARG 378 OK 22 96 - 23 - 2793/2.9=3, 274/3.0=3, ~42=3, 2781/1.8=3...(9) QB TYR 52 - HB2 ARG 78 OK 21 96 - 22 - 2793/3.0=3, 274/3.0=3, ~42=3, 2781/1.8=2...(9) HB3 TRP 72 - HB2 ARG 378 OK 12 98 - 12 - 1021/4.0=2, 2781/1.8=2, 274/3.0=2, 1030/4.7=2...(6) HB3 TRP 72 - HB2 ARG 78 OK 11 98 - 11 - 2781/1.8=2, 1021/4.0=2, 274/3.0=2, 1030/4.6=1...(6) HB2 ASP 37 - HB2 ARG 378 lone 2 83 - 2 - HB2 ASP 37 - HB2 ARG 78 lone 2 83 - 2 - 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): 2 out of 14 assignments used, quality = 1.00: * HB2 LYS 80 + HA LYS 80 OK 100 100 - 100 - 3.0=100 HB2 LYS 80 + HA LYS 380 OK 86 100 - 86 - 1.8/729=11, 2886/3.0=10, 3.0/730=9, 2888/3.6=9...(40) QB ARG 66 - HA LYS 380 OK 26 96 - 27 - 185=3, 2850/3.0=2, 3.3/285=2, 2.1/2417=2...(8) QB ARG 66 - HA LYS 80 OK 25 96 - 26 - 185=3, 2850/3.0=2, 2.1/2417=2, 3.3/285=2...(7) HB3 PRO 109 - HA LYS 380 lone 8 95 - 9 - HB3 PRO 109 - HA LYS 80 lone 7 95 - 8 - QB ALA 61 - HA LYS 380 lone 5 83 - 6 - HG LEU 96 - HA LYS 380 lone 5 100 - 5 - QB ALA 61 - HA LYS 80 lone 5 83 - 6 - HG LEU 96 - HA LYS 80 lone 5 100 - 5 - HB2 ARG 124 - HA LYS 380 lone 2 73 - 3 - 4.4/2903=2 HB2 ARG 124 - HA LYS 80 lone 2 73 - 3 - 4.4/2903=1 HB2 LEU 122 - HA LYS 380 lone 1 71 - 1 - HB2 LEU 122 - HA LYS 80 lone 1 71 - 1 - Peak 283 from c13no.peaks (1.62, 3.79, 61.68 ppm; 3.75 A): 2 out of 14 assignments used, quality = 0.99: * HG2 LYS 80 + HA LYS 80 OK 93 100 - 93 - 3.9=87, 1.8/730=14, 3.9/731=8, 2.5/284=7...(9) HG2 LYS 80 + HA LYS 380 OK 82 100 - 82 - 1.8/730=12, 3.0/282=9, 3.0/729=9, 3.9/731=8...(31) HG LEU 45 - HA LYS 380 OK 22 99 - 22 - 2.1/2861=3, 2887/3.0=3, 288/3.0=3, ~2860=2...(7) HG LEU 45 - HA LYS 80 OK 21 99 - 22 - 2.1/2861=3, 2887/3.0=3, 288/3.0=3, ~2860=2...(7) QB ALA 43 - HA LYS 380 OK 12 95 - 12 - 1626/3.0=4, 2887/3.0=1, 2.9/2905=1 QB ALA 43 - HA LYS 80 OK 11 95 - 12 - 1626/3.0=4, 2887/3.0=1, 2.9/2905=1 QB ALA 95 - HA LYS 380 lone 6 97 - 6 - QB ALA 95 - HA LYS 80 lone 6 97 - 6 - QG ARG 48 - HA LYS 380 lone 4 100 - 4 - QG ARG 48 - HA LYS 80 lone 4 100 - 3 - QG ARG 46 - HA LYS 380 lone 3 71 - 5 - QG ARG 46 - HA LYS 80 lone 3 71 - 5 - ?HB3 LEU 73 - HA LYS 380 lone 0 45 - 0 - ?HB3 LEU 73 - HA LYS 80 lone 0 45 - 0 - Peak 284 from c13no.peaks (1.74, 3.79, 61.68 ppm; 3.70 A): 2 out of 26 assignments used, quality = 0.98: QD LYS 80 + HA LYS 380 OK 88 100 - 88 - 2.5/730=10, 2.5/731=10, 2.5/283=9, 289/3.0=9...(40) * QD LYS 80 + HA LYS 80 OK 86 100 - 86 - 4.4=60, 2.5/730=11, 2.5/283=11, 289/3.0=10...(18) QB LEU 84 - HA LYS 380 OK 29 93 - 31 - 3.3/2904=5, 5.9/2903=4, 2.3/2861=4, 4.0/2905=2...(13) QB LEU 84 - HA LYS 80 OK 26 93 - 28 - 3.3/2904=5, 5.9/2903=4, 2.3/2861=4, 4.0/2905=2...(13) HB2 LEU 45 - HA LYS 380 OK 21 93 - 22 - 3.1/2861=3, 3.0/283=2, 289/3.0=2, ~2849=1...(11) HG2 ARG 78 - HA LYS 380 OK 20 65 - 31 - 1.8/729=4, 2830/5.7=3, 7.7/2901=3, 3.0/285=2...(17) HB2 LEU 45 - HA LYS 80 OK 20 93 - 22 - 3.1/2861=3, 3.0/283=2, 289/3.0=2, 2854/3.9=1...(11) HG2 ARG 78 - HA LYS 80 OK 16 65 - 24 - 1.8/729=3, 2830/6.4=2, 2816/8.9=2, 1040/2.9=2...(10) HB2 LEU 62 - HA LYS 380 lone 8 97 - 8 - HB2 LEU 62 - HA LYS 80 lone 8 97 - 8 - HG3 PRO 109 - HA LYS 380 lone 7 99 - 7 - HG3 PRO 109 - HA LYS 80 lone 6 99 - 6 - HG LEU 89 - HA LYS 380 lone 6 97 - 6 - 2.1/2861=1 HG LEU 89 - HA LYS 80 lone 5 97 - 5 - 2.1/2861=1 HB2 LEU 86 - HA LYS 380 lone 4 76 - 6 - HB2 LEU 86 - HA LYS 80 lone 4 76 - 5 - HG2 ARG 70 - HA LYS 380 lone 3 100 - 3 - HG2 ARG 70 - HA LYS 80 lone 2 100 - 2 - HB2 ARG 108 - HA LYS 380 lone 2 78 - 3 - HB2 ARG 108 - HA LYS 80 lone 2 78 - 3 - HG3 ARG 123 - HA LYS 380 lone 1 97 - 2 - HG3 ARG 103 - HA LYS 380 lone 1 100 - 1 - HG3 ARG 123 - HA LYS 80 lone 1 97 - 1 - HG3 ARG 103 - HA LYS 80 lone 1 100 - 1 - ?HB3 LEU 73 - HA LYS 380 lone 0 30 - 0 - ?HB3 LEU 73 - HA LYS 80 lone 0 30 - 0 - Peak 285 from c13no.peaks (3.08, 3.79, 61.68 ppm; 4.73 A): 2 out of 12 assignments used, quality = 1.00: HE2 LYS 80 + HA LYS 380 OK 94 100 - 94 - 1.8/731=18, 2893/2.9=14, ~1037=12, 727=12...(32) * HE2 LYS 80 + HA LYS 80 OK 92 100 - 92 - 5.9=51, 1.8/731=18, 2893/2.9=13, 2870/3.9=13...(25) HD2 ARG 78 - HA LYS 380 OK 40 87 - 46 - 2839/5.7=4, 1039/2.9=4, 3.0/729=4, 2857/3.0=3...(24) HD2 ARG 66 - HA LYS 380 OK 35 99 - 35 - 3.3/282=4, 290/3.0=3, 2857/3.0=3, 1039/2.9=3...(15) HD2 ARG 66 - HA LYS 80 OK 33 99 - 34 - 3.3/282=3, 290/3.0=3, 2857/3.0=3, 1039/2.9=3...(15) HD2 ARG 78 - HA LYS 80 OK 32 87 - 38 - 2839/6.4=4, 1039/2.9=3, 3.0/729=3, 1044/3.6=3...(18) HB2 CYS 49 - HA LYS 380 OK 11 100 - 11 - 2002/6.1=1, 1039/2.9=1 HB2 CYS 49 - HA LYS 80 lone 10 100 - 9 - HB2 PHE 92 - HA LYS 380 lone 6 81 - 7 - HB2 PHE 92 - HA LYS 80 lone 6 81 - 7 - HB3 PHE 92 - HA LYS 380 lone 4 57 - 7 - HB3 PHE 92 - HA LYS 80 lone 4 57 - 7 - Peak 286 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 2 out of 24 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 HA LYS 80 + HB2 LYS 380 OK 94 100 - 94 - 282=15, 729/1.8=14, 3.0/2886=13, 3.6/2888=12...(39) HA ARG 66 - HB2 LYS 380 OK 31 97 - 31 - 182=3, 739/1.8=3, ~2850=2, 3.3/2410=2...(17) HA ARG 66 - HB2 LYS 80 OK 30 97 - 30 - 182=3, 739/1.8=2, ~2850=2, 3.3/2410=2...(17) HA LEU 45 - HB2 LYS 380 OK 16 65 - 25 - 4.0/2860=4, 3.7/288=3, 3.0/289=2, 7.2/1626=2...(11) HA LEU 45 - HB2 LYS 80 OK 16 65 - 24 - 4.0/2860=4, 3.7/288=3, 3.0/289=2, 7.2/1626=2...(10) HA GLU 113 - HB2 LYS 380 OK 14 99 - 14 - 3825/4.6=2, 739/1.8=1 HA GLU 113 - HB2 LYS 80 OK 14 99 - 14 - 3825/4.4=2, 739/1.8=1 HA LEU 84 - HB2 LYS 380 OK 13 65 - 20 - ~2904=4, 4.0/2860=3, 2.5/289=2, ~387=2...(9) HA LEU 84 - HB2 LYS 80 OK 12 65 - 19 - ~2904=4, 4.0/2860=2, 2.5/289=2, ~387=2...(8) HA LEU 62 - HB2 LYS 380 OK 12 98 - 12 - 739/1.8=1 HA LEU 62 - HB2 LYS 80 OK 11 98 - 11 - 739/1.8=1 HD2 PRO 97 - HB2 LYS 380 poor 8 63 - 13 - ~2882=2, ~2879=1, ~3394=1, ~3395=1 HD2 PRO 97 - HB2 LYS 80 poor 8 63 - 12 - ~2882=2, ~2879=1, ~3394=1, ~3395=1 HD3 PRO 112 - HB2 LYS 380 lone 7 90 - 8 - HD3 PRO 112 - HB2 LYS 80 lone 7 90 - 8 - HA2 GLY 94 - HB2 LYS 380 lone 6 100 - 6 - HA2 GLY 94 - HB2 LYS 80 lone 6 100 - 6 - HA VAL 104 - HB2 LYS 380 lone 3 99 - 3 - HA3 GLY 110 - HB2 LYS 380 lone 3 60 - 5 - HA3 GLY 110 - HB2 LYS 80 lone 3 60 - 5 - HA VAL 104 - HB2 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HB2 LYS 80 lone 2 71 - 3 - HD3 PRO 58 - HB2 LYS 380 lone 2 71 - 3 - 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): 2 out of 14 assignments used, quality = 1.00: * HG2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 HG2 LYS 80 + HB2 LYS 380 OK 89 100 - 89 - 1.8/2859=11, 3.0/2886=11, 2887/1.8=11, 2883/3.0=10...(36) HG LEU 45 - HB2 LYS 380 OK 31 99 - 32 - 2.1/2860=4, 2887/1.8=4, ~2849=3, 2883/3.0=3...(11) HG LEU 45 - HB2 LYS 80 OK 31 99 - 31 - 2.1/2860=4, 2887/1.8=4, ~2849=3, 2883/3.0=3...(11) QB ALA 43 - HB2 LYS 80 OK 16 95 - 17 - 1626=7, 2887/1.8=2, 283/3.0=1, 2883/3.0=1 QB ALA 43 - HB2 LYS 380 OK 16 95 - 17 - 1626=7, 2887/1.8=2, 283/3.0=1, 7.4/2860=1 QB ALA 95 - HB2 LYS 380 lone 8 97 - 8 - 3310=2 QB ALA 95 - HB2 LYS 80 lone 8 97 - 8 - 3310=1 QG ARG 48 - HB2 LYS 380 lone 4 100 - 4 - QG ARG 48 - HB2 LYS 80 lone 4 100 - 4 - QG ARG 46 - HB2 LYS 380 lone 4 71 - 5 - 6.9/2860=1 QG ARG 46 - HB2 LYS 80 lone 3 71 - 5 - 6.9/2860=1 ?HB3 LEU 73 - HB2 LYS 380 lone 0 45 - 1 - ?HB3 LEU 73 - HB2 LYS 80 lone 0 45 - 1 - Peak 289 from c13no.peaks (1.74, 1.87, 33.50 ppm; 3.17 A): 2 out of 26 assignments used, quality = 0.99: * QD LYS 80 + HB2 LYS 80 OK 95 100 - 95 - 3.3=90, 2.5/2864=6, 2.5/2868=6, 2896/4.4=5...(17) QD LYS 80 + HB2 LYS 380 OK 84 100 - 85 - 2878/1.8=7, 2852/3.0=7, 3.3/2886=7, 2.5/2859=6...(54) HB2 LEU 45 - HB2 LYS 380 OK 20 93 - 21 - 3.1/2860=2, 3.0/288=2, ~2849=1, 2854/3.0=1...(8) HB2 LEU 45 - HB2 LYS 80 OK 19 93 - 21 - 3.1/2860=2, 3.0/288=2, ~2849=1, 2854/3.0=1...(8) HG2 ARG 78 - HB2 LYS 380 OK 15 65 - 23 - 1.8/2886=3, 5.3/1033=2, 2814/1.8=2, 7.7/2899=2...(11) QB LEU 84 - HB2 LYS 380 OK 14 93 - 15 - ~2904=2, 2.3/2860=2, 284/3.0=2, ~2861=1 HG2 ARG 78 - HB2 LYS 80 OK 14 65 - 21 - 2816/9.0=3, 1.8/2886=2, 5.3/1033=2, 2814/1.8=2 QB LEU 84 - HB2 LYS 80 OK 13 93 - 14 - ~2904=2, 2.3/2860=2, 284/3.0=1, ~2861=1 HG3 PRO 109 - HB2 LYS 380 lone 6 99 - 6 - ~2879=1 HB2 LEU 62 - HB2 LYS 380 lone 6 97 - 6 - HG3 PRO 109 - HB2 LYS 80 lone 6 99 - 6 - ~2879=1 HB2 LEU 62 - HB2 LYS 80 lone 6 97 - 6 - HG LEU 89 - HB2 LYS 380 lone 5 97 - 5 - HG LEU 89 - HB2 LYS 80 lone 5 97 - 5 - HG2 ARG 70 - HB2 LYS 80 lone 2 100 - 2 - HG2 ARG 70 - HB2 LYS 380 lone 2 100 - 2 - HB2 LEU 86 - HB2 LYS 380 lone 2 76 - 2 - HB2 LEU 86 - HB2 LYS 80 lone 2 76 - 2 - HB2 ARG 108 - HB2 LYS 380 lone 1 78 - 2 - HB2 ARG 108 - HB2 LYS 80 lone 1 78 - 2 - HG3 ARG 103 - HB2 LYS 380 lone 1 100 - 1 - HG3 ARG 103 - HB2 LYS 80 lone 1 100 - 1 - HG3 ARG 123 - HB2 LYS 380 lone 1 97 - 1 - HG3 ARG 123 - HB2 LYS 80 lone 1 97 - 1 - ?HB3 LEU 73 - HB2 LYS 380 lone 0 30 - 0 - ?HB3 LEU 73 - HB2 LYS 80 lone 0 30 - 0 - Peak 290 from c13no.peaks (3.08, 1.87, 33.50 ppm; 5.28 A): 2 out of 12 assignments used, quality = 1.00: * HE2 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 4.8=100 HE2 LYS 80 + HB2 LYS 380 OK 98 100 - 98 - 2868=16, 1.8/2864=16, ~2858=15, 2875/3.0=15...(36) HD2 ARG 78 - HB2 LYS 380 OK 43 87 - 50 - 6.4/1033=6, 2857/1.8=5, 2839/6.9=4, ~2799=4...(20) HD2 ARG 66 - HB2 LYS 380 OK 41 99 - 41 - 2857/1.8=4, 285/3.0=4, 2423=3, 2880/3.3=3...(20) HD2 ARG 66 - HB2 LYS 80 OK 40 99 - 41 - 2857/1.8=4, 285/3.0=4, 2423=3, 2.5/2410=3...(20) HD2 ARG 78 - HB2 LYS 80 OK 38 87 - 44 - 6.4/1033=5, 2857/1.8=4, 285/3.0=3, ~2799=3...(20) HB2 CYS 49 - HB2 LYS 380 OK 11 100 - 11 - 2856/3.0=1, 285/3.0=1, 2857/1.8=1, 2002/7.2=1 HB2 CYS 49 - HB2 LYS 80 OK 11 100 - 11 - 2856/3.0=1, 2857/1.8=1, 2002/7.1=1, 285/3.0=1 HB2 PHE 92 - HB2 LYS 380 lone 7 81 - 8 - HB2 PHE 92 - HB2 LYS 80 lone 6 81 - 8 - HB3 PHE 92 - HB2 LYS 80 lone 5 57 - 8 - HB3 PHE 92 - HB2 LYS 380 lone 5 57 - 8 - 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): 3 out of 26 assignments used, quality = 1.00: * HB2 GLU 81 + HA GLU 81 OK 100 100 - 100 - 3.0=100 HB2 GLU 81 + HA GLU 381 OK 67 100 - 67 - 1.8/293=11, 3.0/2907=9, 295=8, 2921/3.0=8...(26) QB GLN 82 + HA GLU 81 OK 47 92 - 52 - 5.2=25, 3.9/2918=5, 1050/3.0=4, ~339=4...(15) QB GLN 82 - HA GLU 381 OK 38 92 - 42 - 3.3/1053=6, 3.9/2918=4, 1050/3.0=4, 5.8/2915=4...(20) HB2 GLU 113 - HA GLU 381 OK 22 100 - 22 - 1.8/293=3, 3831/3.0=3, 3.0/1375=2, ~3830=2...(7) HB2 GLU 113 - HA GLU 81 OK 21 100 - 21 - 1.8/293=3, 3831/3.0=2, 3.0/1375=2, ~3830=2...(6) QB GLU 54 - HA GLU 381 lone 3 100 - 3 - QB GLU 54 - HA GLU 81 lone 3 100 - 3 - HB3 GLU 60 - HA GLU 381 lone 2 98 - 2 - HB3 GLU 60 - HA GLU 81 lone 2 98 - 2 - HB2 PRO 109 - HA GLU 381 lone 2 76 - 2 - HB3 PRO 98 - HA GLU 381 lone 2 71 - 2 - HB2 PRO 109 - HA GLU 81 lone 2 76 - 2 - HB3 PRO 98 - HA GLU 81 lone 2 71 - 2 - HB3 PRO 97 - HA GLU 381 lone 1 81 - 1 - HB3 PRO 97 - HA GLU 81 lone 1 81 - 1 - QB GLU 76 - HA GLU 381 lone 1 76 - 1 - QB GLU 76 - HA GLU 81 lone 1 76 - 1 - HG LEU 93 - HA GLU 381 lone 1 89 - 1 - HG LEU 93 - HA GLU 81 lone 1 89 - 1 - HG LEU 68 - HA GLU 81 lone 1 68 - 1 - HG LEU 68 - HA GLU 381 lone 1 68 - 1 - HB2 ARG 103 - HA GLU 381 lone 1 87 - 1 - HB2 ARG 103 - HA GLU 81 lone 1 87 - 1 - QG PRO 75 - HA GLU 381 lone 0 65 - 1 - QG PRO 75 - HA GLU 81 lone 0 65 - 1 - Peak 293 from c13no.peaks (1.94, 3.83, 61.06 ppm; 3.15 A): 2 out of 24 assignments used, quality = 1.00: * HB3 GLU 81 + HA GLU 81 OK 100 100 - 100 - 3.0=100 HB3 GLU 81 + HA GLU 381 OK 63 100 - 64 - 299=8, 3.0/2907=8, 2920/3.0=8, 1.8/292=7...(26) HB3 GLU 113 - HA GLU 381 OK 16 81 - 20 - 3830/3.0=2, 1.8/292=2, 1059/3.6=2, 3.0/1375=2...(6) HB3 GLU 113 - HA GLU 81 OK 15 81 - 19 - 3830/3.0=2, 1.8/292=2, 1059/3.6=2, 3.0/1375=2...(6) HG LEU 118 - HA GLU 381 lone 2 100 - 2 - HG LEU 118 - HA GLU 81 lone 2 100 - 2 - HB3 GLU 125 - HA GLU 381 lone 2 100 - 2 - 3.8/2918=1 HB3 GLU 125 - HA GLU 81 lone 2 100 - 2 - 3.8/2918=1 HB2 LEU 65 - HA GLU 381 lone 2 99 - 2 - HB2 ARG 74 - HA GLU 381 lone 2 87 - 2 - HB2 LEU 65 - HA GLU 81 lone 2 99 - 2 - HB2 ARG 74 - HA GLU 81 lone 2 87 - 2 - QB ARG 46 - HA GLU 381 lone 1 92 - 1 - HB2 LEU 93 - HA GLU 381 lone 1 98 - 1 - QB ARG 46 - HA GLU 81 lone 1 92 - 1 - HB2 LEU 93 - HA GLU 81 lone 1 98 - 1 - HG LEU 122 - HA GLU 381 lone 1 100 - 1 - HG LEU 122 - HA GLU 81 lone 1 100 - 1 - HB3 GLN 101 - HA GLU 381 lone 0 97 - 0 - HB3 GLN 101 - HA GLU 81 lone 0 97 - 0 - HB3 ARG 103 - HA GLU 381 lone 0 76 - 1 - HB3 ARG 103 - HA GLU 81 lone 0 76 - 1 - HB VAL 104 - HA GLU 381 lone 0 68 - 1 - HB VAL 104 - HA GLU 81 lone 0 68 - 1 - Peak 294 from c13no.peaks (2.42, 3.83, 61.06 ppm; 3.73 A): 2 out of 20 assignments used, quality = 0.98: * HG2 GLU 81 + HA GLU 81 OK 93 100 - 93 - 4.0=81, 1.8/2907=19, 2912/3.0=12, 298/3.0=10...(17) HG2 GLU 81 + HA GLU 381 OK 72 100 - 72 - 2906=16, 1.8/2907=15, 2912/3.0=11, 3.0/293=10...(23) QG GLN 82 - HA GLU 81 OK 28 63 - 45 - 6.5=19, 2.1/292=6, 4.5/2918=6, 1052/3.0=5...(14) QG GLN 82 - HA GLU 381 OK 22 63 - 36 - 4.3/1053=6, 4.5/2918=5, 2.1/292=5, 1052/3.0=4...(14) QG GLN 107 - HA GLU 381 lone 5 81 - 6 - 3625/3.6=3 HG2 GLU 85 - HA GLU 381 lone 5 65 - 7 - 5.0/2916=2, 8.0/2917=2 QG GLN 107 - HA GLU 81 lone 5 81 - 6 - 3625/3.6=3 HG2 GLU 85 - HA GLU 81 lone 4 65 - 7 - 5.0/2916=2, 8.0/2917=1 HG2 GLU 114 - HA GLU 381 lone 3 65 - 5 - 3869/3.6=2 HG2 GLU 114 - HA GLU 81 lone 3 65 - 5 - 3869/3.6=2 HG2 GLU 60 - HA GLU 381 lone 3 97 - 3 - HG2 GLU 60 - HA GLU 81 lone 3 97 - 3 - HB2 PRO 98 - HA GLU 381 lone 3 87 - 3 - HB2 PRO 98 - HA GLU 81 lone 3 87 - 3 - HB2 PRO 58 - HA GLU 381 lone 2 73 - 3 - HB2 PRO 58 - HA GLU 81 lone 2 73 - 3 - QG GLN 105 - HA GLU 381 lone 1 89 - 1 - QG GLN 105 - HA GLU 81 lone 1 89 - 1 - HG2 GLU 76 - HA GLU 381 lone 1 57 - 1 - HG2 GLU 76 - HA GLU 81 lone 1 57 - 1 - Peak 295 from c13no.peaks (3.83, 2.01, 29.28 ppm; 3.39 A): 2 out of 66 assignments used, quality = 1.00: * HA GLU 81 + HB2 GLU 81 OK 100 100 - 100 - 3.0=100 HA GLU 81 + HB2 GLU 381 OK 70 100 - 70 - 293/1.8=11, 292=10, 3.0/2921=9, 2907/3.0=9...(25) HA GLU 81 - HB2 GLU 413 OK 15 67 - 22 - 292=3, 293/1.8=3, 1375/2.8=2, ~3830=2...(7) HA GLU 81 - HB2 GLU 113 OK 14 67 - 21 - 292=3, 293/1.8=3, ~3830=2, 1375/3.0=2...(6) HD3 PRO 58 - HB3 GLU 360 OK 12 81 - 15 - 859/4.1=2, 4.8/822=1, 7.5/2233=1, 3.7/2228=1 HD3 PRO 58 - HB3 GLU 60 OK 11 81 - 14 - 859/4.0=2, 4.8/822=1, 7.5/2233=1, 3.7/2228=1 HD3 PRO 112 - HB2 GLU 413 OK 11 37 - 30 - 1.8/3771=2, ~2652=2, 3816/3.8=2, 5.6/1268=2...(17) HD3 PRO 112 - HB2 GLU 113 OK 11 37 - 29 - 8.2=7, 8.7/3851=3, 5.6/1268=2, 1.8/3771=2...(13) HA3 GLY 110 - HB2 GLU 413 OK 10 57 - 18 - 3718/3.8=3, ~3827=2, ~1255=2, ~3820=1...(6) HA3 GLY 110 - HB2 GLU 113 poor 10 57 - 17 - 3718/4.0=3, ~3827=2, ~1255=1, ~1253=1 HA GLU 54 - HB3 GLU 360 lone 9 97 - 9 - 100=1, 7.7/2233=1 HA GLU 54 - HB3 GLU 60 lone 8 97 - 9 - 100=1, 7.7/2233=1 HA GLU 54 - HB2 GLU 381 lone 5 100 - 5 - HA GLU 54 - HB2 GLU 81 lone 5 100 - 4 - QA GLY 128 - HB2 GLU 113 lone 5 66 - 7 - 3499/4.0=4, ~288=2 QA GLY 128 - HB2 GLU 413 lone 5 66 - 7 - 3499/3.8=4, ~288=2 HD3 PRO 98 - HB3 GLU 60 lone 3 97 - 3 - HD2 PRO 40 - HB3 GLU 60 lone 3 90 - 3 - HD2 PRO 40 - HB3 GLU 360 lone 3 90 - 3 - HD3 PRO 98 - HB3 GLU 360 lone 3 97 - 3 - HD3 PRO 58 - HB2 GLU 413 lone 2 52 - 5 - HD3 PRO 58 - HB2 GLU 113 lone 2 52 - 5 - HA GLU 81 - HB3 GLU 360 lone 2 97 - 2 - HD3 PRO 98 - HB2 GLU 381 lone 2 100 - 2 - HA GLU 81 - HB3 GLU 60 lone 2 97 - 2 - HD3 PRO 98 - HB2 GLU 81 lone 2 100 - 2 - HA3 GLY 110 - HB2 GLU 381 lone 2 93 - 2 - HA ARG 48 - HB2 GLU 381 lone 2 100 - 2 - HA3 GLY 110 - HB2 GLU 81 lone 2 93 - 2 - HD3 PRO 112 - HB2 GLU 381 lone 2 65 - 3 - HA ARG 48 - HB2 GLU 81 lone 2 100 - 2 - HD3 PRO 112 - HB2 GLU 81 lone 2 65 - 3 - HD3 PRO 58 - HB2 GLU 381 lone 2 87 - 2 - HD2 PRO 97 - HB3 GLU 360 lone 2 86 - 2 - HD3 PRO 58 - HB2 GLU 81 lone 2 87 - 2 - HD2 PRO 97 - HB3 GLU 60 lone 2 86 - 2 - HD2 PRO 126 - HB2 GLU 381 lone 2 97 - 2 - HD2 PRO 126 - HB2 GLU 81 lone 2 97 - 2 - HD3 PRO 112 - HB3 GLU 360 lone 2 60 - 3 - HD2 PRO 40 - HB2 GLU 381 lone 2 96 - 2 - HD3 PRO 112 - HB3 GLU 60 lone 2 60 - 3 - HA ARG 48 - HB3 GLU 60 lone 1 97 - 1 - HD2 PRO 40 - HB2 GLU 81 lone 1 96 - 1 - HA ARG 48 - HB3 GLU 360 lone 1 97 - 1 - HD2 PRO 126 - HB3 GLU 60 lone 1 92 - 1 - HD2 PRO 97 - HB2 GLU 113 lone 1 56 - 2 - HD2 PRO 97 - HB2 GLU 413 lone 1 56 - 2 - HA GLU 54 - HB2 GLU 113 lone 1 67 - 2 - HA GLU 54 - HB2 GLU 413 lone 1 67 - 2 - HD2 PRO 97 - HB2 GLU 381 lone 1 92 - 1 - HD2 PRO 97 - HB2 GLU 81 lone 1 92 - 1 - HA3 GLY 110 - HB3 GLU 360 lone 1 88 - 1 - HA3 GLY 110 - HB3 GLU 60 lone 1 88 - 1 - HD2 PRO 126 - HB3 GLU 360 lone 1 92 - 1 - QA GLY 128 - HB2 GLU 381 lone 1 100 - 1 - QA GLY 128 - HB2 GLU 81 lone 1 100 - 1 - HD3 PRO 98 - HB2 GLU 113 lone 1 67 - 1 - HD3 PRO 98 - HB2 GLU 413 lone 1 67 - 1 - HD2 PRO 126 - HB2 GLU 113 lone 1 61 - 1 - HD2 PRO 126 - HB2 GLU 413 lone 0 61 - 1 - HA ARG 48 - HB2 GLU 113 lone 0 67 - 1 - QA GLY 128 - HB3 GLU 360 lone 0 96 - 0 - QA GLY 128 - HB3 GLU 60 lone 0 96 - 0 - HA ARG 48 - HB2 GLU 413 lone 0 67 - 0 - HD2 PRO 40 - HB2 GLU 113 lone 0 60 - 0 - HD2 PRO 40 - HB2 GLU 413 lone 0 60 - 0 - 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 72 assignments used, quality = 1.00: * HB3 GLU 81 + HB2 GLU 81 OK 100 100 - 100 - 1.8=100 HB3 GLU 113 + HB2 GLU 113 OK 47 47 - 100 - 1.8=100 HB3 GLU 81 - HB2 GLU 381 OK 32 100 - 33 - 300=5, 293/3.0=4, 2920/3.9=3, 4.0/2921=3...(15) HB3 GLU 113 - HB2 GLU 413 OK 18 47 - 39 - 3.0/3851=4, 3.0/3853=4, 3848/2.8=3, 300=3...(21) HB3 GLU 113 - HB2 GLU 381 poor 8 81 - 10 - HB3 GLU 113 - HB2 GLU 81 lone 8 81 - 10 - HB3 GLU 81 - HB2 GLU 413 lone 6 67 - 9 - 300=2 HB3 GLU 81 - HB2 GLU 113 lone 6 67 - 8 - 300=1 HG LEU 122 - HB3 GLU 360 lone 4 96 - 4 - 3.0/2234=2 HG LEU 122 - HB3 GLU 60 lone 4 96 - 4 - 3.0/2234=2 HB2 ARG 74 - HB3 GLU 360 lone 3 81 - 3 - HB2 ARG 74 - HB3 GLU 60 lone 3 81 - 3 - HG LEU 118 - HB2 GLU 113 lone 3 66 - 4 - HG LEU 118 - HB2 GLU 413 lone 2 66 - 4 - HB2 LEU 93 - HB3 GLU 360 lone 2 94 - 2 - HB2 LEU 93 - HB3 GLU 60 lone 2 94 - 2 - HG LEU 118 - HB2 GLU 381 lone 1 100 - 1 - HG LEU 118 - HB2 GLU 81 lone 1 100 - 1 - HB3 GLU 113 - HB3 GLU 60 lone 1 75 - 2 - HB2 ARG 74 - HB2 GLU 413 lone 1 52 - 3 - HB3 GLU 113 - HB3 GLU 360 lone 1 75 - 2 - HB2 ARG 74 - HB2 GLU 381 lone 1 87 - 1 - HB2 ARG 74 - HB2 GLU 113 lone 1 52 - 2 - HB2 ARG 74 - HB2 GLU 81 lone 1 87 - 1 - HB2 LEU 65 - HB2 GLU 413 lone 1 64 - 2 - HB2 LEU 65 - HB2 GLU 381 lone 1 99 - 1 - HB2 LEU 65 - HB2 GLU 81 lone 1 99 - 1 - HB2 LEU 65 - HB2 GLU 113 lone 1 64 - 2 - HB2 LEU 93 - HB2 GLU 413 lone 1 63 - 2 - HB2 LEU 93 - HB2 GLU 113 lone 1 63 - 2 - HB3 GLU 81 - HB3 GLU 360 lone 1 97 - 1 - HB3 GLU 81 - HB3 GLU 60 lone 1 97 - 1 - HG LEU 122 - HB2 GLU 413 lone 1 66 - 1 - HG LEU 118 - HB3 GLU 360 lone 1 96 - 1 - HG LEU 118 - HB3 GLU 60 lone 1 96 - 1 - HB2 LEU 93 - HB2 GLU 381 lone 1 98 - 1 - HB2 LEU 93 - HB2 GLU 81 lone 1 98 - 1 - HB VAL 104 - HB3 GLU 360 lone 1 63 - 1 - HG LEU 122 - HB2 GLU 113 lone 1 66 - 1 - HB VAL 104 - HB3 GLU 60 lone 1 63 - 1 - HG LEU 122 - HB2 GLU 381 lone 1 100 - 1 - HG LEU 122 - HB2 GLU 81 lone 1 100 - 0 - HB3 GLN 101 - HB3 GLU 360 lone 0 92 - 0 - HB2 LEU 65 - HB3 GLU 360 lone 0 95 - 0 - HB2 LEU 65 - HB3 GLU 60 lone 0 95 - 0 - HB3 GLN 101 - HB3 GLU 60 lone 0 92 - 0 - HB3 GLU 125 - HB2 GLU 381 lone 0 100 - 0 - QB ARG 46 - HB2 GLU 381 lone 0 92 - 0 - HB3 GLU 125 - HB2 GLU 81 lone 0 100 - 0 - QB ARG 46 - HB2 GLU 81 lone 0 92 - 0 - HB3 GLU 125 - HB3 GLU 60 lone 0 96 - 0 - HB3 ARG 103 - HB3 GLU 360 lone 0 70 - 1 - HB3 ARG 103 - HB3 GLU 60 lone 0 70 - 0 - QB ARG 46 - HB2 GLU 113 lone 0 56 - 0 - QB ARG 46 - HB2 GLU 413 lone 0 56 - 0 - HB3 GLN 101 - HB2 GLU 381 lone 0 97 - 0 - HB3 GLN 101 - HB2 GLU 81 lone 0 97 - 0 - HB3 ARG 103 - HB2 GLU 381 lone 0 76 - 0 - HB VAL 104 - HB2 GLU 381 lone 0 68 - 0 - HB3 ARG 103 - HB2 GLU 81 lone 0 76 - 0 - HB VAL 104 - HB2 GLU 81 lone 0 68 - 0 - HB3 ARG 103 - HB2 GLU 413 lone 0 43 - 0 - HB3 GLU 125 - HB3 GLU 360 lone 0 96 - 0 - QB ARG 46 - HB3 GLU 360 lone 0 86 - 0 - QB ARG 46 - HB3 GLU 60 lone 0 86 - 0 - HB3 ARG 103 - HB2 GLU 113 lone 0 43 - 0 - HB3 GLU 125 - HB2 GLU 413 lone 0 66 - 0 - HB3 GLU 125 - HB2 GLU 113 lone 0 66 - 0 - HB VAL 104 - HB2 GLU 413 lone 0 38 - 0 - HB VAL 104 - HB2 GLU 113 lone 0 38 - 0 - HB3 GLN 101 - HB2 GLU 413 lone 0 61 - 0 - HB3 GLN 101 - HB2 GLU 113 lone 0 61 - 0 - Peak 298 from c13no.peaks (2.42, 2.01, 29.28 ppm; 2.82 A): 2 out of 60 assignments used, quality = 0.98: * HG2 GLU 81 + HB2 GLU 81 OK 87 100 - 87 - 3.0=82, 2906/3.0=7, 2912/4.0=5, ~2907=5...(9) HG2 GLU 60 + HB3 GLU 60 OK 81 92 - 89 - 3.0=82, 138/1.8=13, 2227/3.0=6, 2245/4.0=4...(13) HG2 GLU 81 - HB2 GLU 381 OK 36 100 - 36 - 2906/3.0=6, 302/1.8=5, 2912/3.9=5, ~2907=4...(16) HG2 GLU 60 - HB3 GLU 360 OK 19 92 - 21 - 2227/3.0=3, 138/1.8=3, 2245/4.1=3, 4.8/2251=2...(7) QG GLN 82 - HB2 GLU 81 OK 11 63 - 17 - 7.1=6, 4.3/2922=2, 1052/4.0=2, 294/3.0=2...(7) QG GLN 82 - HB2 GLU 381 poor 7 63 - 12 - 1052/3.9=2, 4.3/2922=2, 294/3.0=1, 7.1/2921=1...(6) HG2 GLU 81 - HB2 GLU 413 lone 6 67 - 9 - HB2 PRO 58 - HB3 GLU 360 lone 6 68 - 9 - 138/1.8=1, 135/3.0=1 HB2 PRO 58 - HB3 GLU 60 lone 6 68 - 9 - 6.7/2251=1, 138/1.8=1, 135/3.0=1 HG2 GLU 81 - HB2 GLU 113 lone 6 67 - 8 - HG2 GLU 114 - HB2 GLU 113 poor 6 37 - 15 - 7.2=6, 1276/4.6=2, 8.2/3851=2, 1.8/2189=2...(6) HG2 GLU 114 - HB2 GLU 413 poor 4 37 - 11 - 1.8/2189=2, 1276/4.5=2, 3871/3.8=2, 8.2/3851=1 QG GLN 105 - HB3 GLU 360 lone 3 83 - 3 - QG GLN 105 - HB3 GLU 60 lone 3 83 - 3 - HG2 GLU 114 - HB2 GLU 381 lone 2 65 - 3 - HG2 GLU 114 - HB2 GLU 81 lone 2 65 - 3 - QG GLN 107 - HB2 GLU 381 lone 2 81 - 2 - 3625/4.7=1 QG GLN 107 - HB2 GLU 81 lone 2 81 - 2 - 3625/4.6=1 HG2 GLU 114 - HB3 GLU 360 lone 2 60 - 3 - HG2 GLU 114 - HB3 GLU 60 lone 2 60 - 3 - HG2 GLU 85 - HB2 GLU 381 lone 2 65 - 3 - HG2 GLU 60 - HB2 GLU 413 lone 2 61 - 3 - 2243/4.5=2 HB2 PRO 98 - HB3 GLU 60 lone 2 81 - 2 - HB2 PRO 98 - HB3 GLU 360 lone 2 81 - 2 - HG2 GLU 85 - HB2 GLU 81 lone 2 65 - 3 - HG2 GLU 60 - HB2 GLU 113 lone 2 61 - 3 - 2243/4.6=2 HB2 PRO 58 - HB2 GLU 413 lone 2 42 - 4 - HG2 GLU 60 - HB2 GLU 381 lone 1 97 - 1 - HG2 GLU 60 - HB2 GLU 81 lone 1 97 - 1 - HB2 PRO 58 - HB2 GLU 113 lone 1 42 - 3 - HB2 PRO 98 - HB2 GLU 381 lone 1 87 - 1 - HB2 PRO 98 - HB2 GLU 81 lone 1 87 - 1 - QG GLN 82 - HB2 GLU 413 lone 1 35 - 4 - QG GLN 82 - HB2 GLU 113 lone 1 35 - 3 - QG GLN 107 - HB3 GLU 60 lone 1 75 - 1 - HG2 GLU 76 - HB3 GLU 360 lone 1 52 - 2 - QG GLN 107 - HB3 GLU 360 lone 1 75 - 1 - HB2 PRO 58 - HB2 GLU 381 lone 1 73 - 1 - HG2 GLU 76 - HB3 GLU 60 lone 1 52 - 2 - HB2 PRO 58 - HB2 GLU 81 lone 1 73 - 1 - HG2 GLU 81 - HB3 GLU 360 lone 1 97 - 1 - HG2 GLU 81 - HB3 GLU 60 lone 1 97 - 1 - HG2 GLU 85 - HB3 GLU 360 lone 0 60 - 1 - HG2 GLU 85 - HB3 GLU 60 lone 0 60 - 1 - QG GLN 105 - HB2 GLU 381 lone 0 89 - 0 - QG GLN 105 - HB2 GLU 81 lone 0 89 - 0 - HG2 GLU 85 - HB2 GLU 413 lone 0 37 - 1 - QG GLN 107 - HB2 GLU 113 lone 0 47 - 1 - HG2 GLU 85 - HB2 GLU 113 lone 0 37 - 1 - QG GLN 107 - HB2 GLU 413 lone 0 47 - 1 - HB2 PRO 98 - HB2 GLU 413 lone 0 52 - 1 - HB2 PRO 98 - HB2 GLU 113 lone 0 52 - 1 - QG GLN 105 - HB2 GLU 413 lone 0 53 - 1 - QG GLN 105 - HB2 GLU 113 lone 0 53 - 1 - QG GLN 82 - HB3 GLU 360 lone 0 58 - 1 - QG GLN 82 - HB3 GLU 60 lone 0 58 - 1 - HG2 GLU 76 - HB2 GLU 381 lone 0 57 - 0 - HG2 GLU 76 - HB2 GLU 81 lone 0 57 - 0 - HG2 GLU 76 - HB2 GLU 413 lone 0 31 - 0 - HG2 GLU 76 - HB2 GLU 113 lone 0 31 - 0 - Peak 299 from c13no.peaks (3.83, 1.94, 29.28 ppm; 3.48 A): 2 out of 66 assignments used, quality = 1.00: * HA GLU 81 + HB3 GLU 81 OK 100 100 - 100 - 3.0=100 HA GLU 81 + HB3 GLU 381 OK 73 100 - 73 - 293=15, 3.0/2920=10, 2907/3.0=9, 2915/3.9=9...(28) HA GLU 81 - HB3 GLU 413 OK 11 47 - 23 - 293=4, 292/1.8=3, 1375/2.8=2, 3.6/1059=2...(6) HD3 PRO 112 - HB2 ARG 374 OK 11 50 - 22 - ~2651=2, 1.8/2652=2, ~2654=2, 3761/3.0=1...(10) HD3 PRO 112 - HB2 ARG 74 OK 11 50 - 21 - ~2651=2, 1.8/2652=2, ~2654=2, 3761/3.0=1...(9) HA GLU 81 - HB3 GLU 113 OK 10 47 - 22 - 293=3, 292/1.8=3, 3.6/1059=2, 1375/3.0=2...(6) HD3 PRO 112 - HB3 GLU 413 poor 8 25 - 32 - ~3771=3, 1.8/2652=2, 3816/3.8=2, 3.0/3798=2...(17) HD3 PRO 112 - HB3 GLU 113 poor 8 25 - 31 - 8.2=8, ~3771=3, 3816/4.0=2, 1.8/2652=2...(15) HA3 GLY 110 - HB3 GLU 113 poor 7 40 - 19 - 3718/4.0=3, 3.0/1255=2, ~3829=1, ~1253=1...(7) HA3 GLY 110 - HB3 GLU 413 poor 7 40 - 19 - 3718/3.8=4, 3.0/1255=2, ~3829=1, ~3820=1...(8) HA GLU 54 - HB3 GLU 381 lone 4 100 - 4 - HA GLU 54 - HB3 GLU 81 lone 4 100 - 4 - QA GLY 128 - HB3 GLU 113 lone 4 46 - 8 - 3499/4.0=4, ~288=2 QA GLY 128 - HB3 GLU 413 lone 3 46 - 8 - 3499/3.8=4, ~288=2 HD2 PRO 97 - HB2 ARG 74 lone 3 74 - 5 - HD2 PRO 97 - HB2 ARG 374 lone 3 74 - 5 - HA ARG 48 - HB2 ARG 374 lone 3 86 - 3 - HD2 PRO 126 - HB3 GLU 381 lone 3 97 - 3 - HA ARG 48 - HB2 ARG 74 lone 3 86 - 3 - HD3 PRO 98 - HB3 GLU 381 lone 2 100 - 2 - HA3 GLY 110 - HB2 ARG 374 lone 2 76 - 3 - HD2 PRO 126 - HB3 GLU 81 lone 2 97 - 2 - HA3 GLY 110 - HB2 ARG 74 lone 2 76 - 3 - HA ARG 48 - HB3 GLU 381 lone 2 100 - 2 - HD3 PRO 98 - HB3 GLU 81 lone 2 100 - 2 - HA3 GLY 110 - HB3 GLU 381 lone 2 93 - 2 - HA ARG 48 - HB3 GLU 81 lone 2 100 - 2 - HD2 PRO 126 - HB2 ARG 374 lone 2 80 - 3 - HA3 GLY 110 - HB3 GLU 81 lone 2 93 - 2 - HD2 PRO 126 - HB2 ARG 74 lone 2 80 - 3 - HA GLU 81 - HB2 ARG 374 lone 2 86 - 2 - HA GLU 81 - HB2 ARG 74 lone 2 86 - 2 - HD3 PRO 58 - HB3 GLU 413 lone 2 36 - 5 - HD3 PRO 58 - HB3 GLU 113 lone 2 36 - 5 - HD3 PRO 58 - HB3 GLU 381 lone 2 87 - 2 - HD3 PRO 112 - HB3 GLU 381 lone 2 65 - 3 - HD3 PRO 58 - HB3 GLU 81 lone 2 87 - 2 - HD3 PRO 112 - HB3 GLU 81 lone 2 65 - 3 - HD2 PRO 40 - HB3 GLU 381 lone 2 96 - 2 - HD2 PRO 40 - HB3 GLU 81 lone 1 96 - 2 - HD2 PRO 97 - HB3 GLU 381 lone 1 92 - 1 - HD2 PRO 97 - HB3 GLU 81 lone 1 92 - 1 - HA GLU 54 - HB2 ARG 374 lone 1 86 - 1 - HA GLU 54 - HB2 ARG 74 lone 1 86 - 1 - HD3 PRO 58 - HB2 ARG 374 lone 1 69 - 1 - HD2 PRO 97 - HB3 GLU 113 lone 1 39 - 3 - HD3 PRO 58 - HB2 ARG 74 lone 1 69 - 1 - HD2 PRO 97 - HB3 GLU 413 lone 1 39 - 3 - QA GLY 128 - HB3 GLU 381 lone 1 100 - 1 - HD3 PRO 98 - HB2 ARG 74 lone 1 86 - 1 - QA GLY 128 - HB3 GLU 81 lone 1 100 - 1 - HA GLU 54 - HB3 GLU 113 lone 1 47 - 2 - HD3 PRO 98 - HB2 ARG 374 lone 1 86 - 1 - HA GLU 54 - HB3 GLU 413 lone 1 47 - 2 - HD2 PRO 40 - HB2 ARG 74 lone 1 79 - 1 - HD3 PRO 98 - HB3 GLU 113 lone 1 47 - 1 - HD2 PRO 126 - HB3 GLU 113 lone 1 43 - 1 - HD2 PRO 126 - HB3 GLU 413 lone 1 43 - 1 - HD3 PRO 98 - HB3 GLU 413 lone 0 47 - 1 - HA ARG 48 - HB3 GLU 113 lone 0 47 - 1 - HD2 PRO 40 - HB2 ARG 374 lone 0 79 - 0 - HA ARG 48 - HB3 GLU 413 lone 0 47 - 1 - QA GLY 128 - HB2 ARG 374 lone 0 85 - 0 - QA GLY 128 - HB2 ARG 74 lone 0 85 - 0 - HD2 PRO 40 - HB3 GLU 113 lone 0 42 - 1 - HD2 PRO 40 - HB3 GLU 413 lone 0 42 - 0 - Peak 300 from c13no.peaks (2.01, 1.94, 29.28 ppm; 2.40 A): 2 out of 78 assignments used, quality = 1.00: * HB2 GLU 81 + HB3 GLU 81 OK 100 100 - 100 - 1.8=100 HB2 GLU 113 + HB3 GLU 113 OK 47 47 - 100 - 1.8=100 HB2 GLU 81 - HB3 GLU 381 OK 33 100 - 34 - 297=6, 3.0/293=4, 2921/3.9=3, 4.0/2920=3...(17) HB2 GLU 113 - HB3 GLU 413 OK 19 47 - 41 - 3855=5, 3851/2.8=4, 496/2.8=4, 490/3.0=3...(21) QB GLN 82 - HB3 GLU 81 OK 18 92 - 20 - 5.7=7, 3.3/1062=2, 292/3.0=2, 5.8/2920=2...(6) QB GLN 82 - HB3 GLU 381 OK 14 92 - 15 - 3.3/2919=2, 292/3.0=2, 5.2/293=1, 5.8/2920=1 HB2 GLU 113 - HB3 GLU 381 OK 10 100 - 10 - 297=1 HB2 GLU 113 - HB3 GLU 81 lone 9 100 - 9 - QG PRO 75 - HB2 ARG 74 poor 8 50 - 15 - 6.0=6, ~2677=1, ~2662=1, ~2684=1...(6) QG PRO 75 - HB2 ARG 374 poor 5 50 - 10 - HB2 GLU 81 - HB3 GLU 413 poor 5 47 - 11 - 297=1, 3851/2.8=1 HB2 GLU 81 - HB3 GLU 113 lone 5 47 - 10 - 297=1 QB GLU 76 - HB2 ARG 374 lone 3 59 - 5 - 8.1/2666=1, 8.3/1270=1 HB3 GLU 60 - HB2 ARG 374 lone 3 82 - 4 - QB GLU 76 - HB2 ARG 74 lone 3 59 - 5 - 8.3/1270=2 QB GLN 82 - HB3 GLU 413 lone 3 39 - 7 - 3.3/1059=1 HB2 PRO 109 - HB2 ARG 74 lone 3 59 - 5 - HB3 GLU 60 - HB2 ARG 74 lone 3 82 - 3 - HB2 PRO 109 - HB2 ARG 374 lone 3 59 - 5 - QB GLN 82 - HB3 GLU 113 lone 3 39 - 7 - 3.3/1059=1 HB2 GLU 113 - HB2 ARG 374 lone 2 86 - 2 - HB2 GLU 113 - HB2 ARG 74 lone 2 86 - 2 - HG LEU 93 - HB2 ARG 74 lone 2 71 - 2 - HG LEU 93 - HB2 ARG 374 lone 2 71 - 2 - QB GLU 54 - HB3 GLU 381 lone 1 100 - 1 - QB GLU 54 - HB3 GLU 81 lone 1 100 - 1 - HB2 GLU 81 - HB2 ARG 374 lone 1 86 - 1 - HB2 GLU 81 - HB2 ARG 74 lone 1 86 - 1 - HB3 GLU 60 - HB3 GLU 381 lone 1 98 - 1 - HB3 GLU 60 - HB3 GLU 81 lone 1 98 - 1 - HB3 GLU 60 - HB3 GLU 413 lone 1 44 - 2 - HB2 ARG 103 - HB2 ARG 74 lone 1 69 - 1 - HB3 PRO 97 - HB2 ARG 74 lone 1 63 - 1 - HB3 GLU 60 - HB3 GLU 113 lone 1 44 - 2 - HB2 ARG 103 - HB2 ARG 374 lone 1 69 - 1 - HG LEU 93 - HB3 GLU 381 lone 1 89 - 1 - HG LEU 93 - HB3 GLU 81 lone 1 89 - 1 - HB3 PRO 98 - HB3 GLU 381 lone 1 71 - 1 - HB3 PRO 97 - HB2 ARG 374 lone 1 63 - 1 - HG LEU 93 - HB3 GLU 413 lone 1 37 - 2 - HB3 PRO 98 - HB3 GLU 81 lone 1 71 - 1 - HB2 PRO 109 - HB3 GLU 413 lone 1 30 - 2 - HG LEU 93 - HB3 GLU 113 lone 1 37 - 2 - HB2 PRO 109 - HB3 GLU 113 lone 1 30 - 2 - QB GLN 82 - HB2 ARG 74 lone 1 74 - 1 - QB GLN 82 - HB2 ARG 374 lone 1 74 - 1 - HB2 PRO 109 - HB3 GLU 381 lone 0 76 - 1 - HB2 PRO 109 - HB3 GLU 81 lone 0 76 - 1 - HG LEU 68 - HB2 ARG 374 lone 0 52 - 1 - HG LEU 68 - HB2 ARG 74 lone 0 52 - 1 - HB3 PRO 97 - HB3 GLU 381 lone 0 81 - 0 - QB GLU 54 - HB2 ARG 74 lone 0 85 - 0 - QB GLU 54 - HB2 ARG 374 lone 0 85 - 0 - HB3 PRO 97 - HB3 GLU 81 lone 0 81 - 0 - QB GLU 76 - HB3 GLU 381 lone 0 76 - 0 - QB GLU 54 - HB3 GLU 413 lone 0 47 - 1 - QB GLU 54 - HB3 GLU 113 lone 0 47 - 1 - QB GLU 76 - HB3 GLU 81 lone 0 76 - 0 - HB3 PRO 97 - HB3 GLU 413 lone 0 32 - 1 - HB3 PRO 98 - HB2 ARG 74 lone 0 55 - 1 - HG LEU 68 - HB3 GLU 381 lone 0 68 - 0 - HB3 PRO 98 - HB2 ARG 374 lone 0 55 - 1 - HB3 PRO 97 - HB3 GLU 113 lone 0 32 - 1 - HG LEU 68 - HB3 GLU 81 lone 0 68 - 0 - HB2 ARG 103 - HB3 GLU 381 lone 0 87 - 0 - HB2 ARG 103 - HB3 GLU 81 lone 0 87 - 0 - QG PRO 75 - HB3 GLU 381 lone 0 65 - 0 - QG PRO 75 - HB3 GLU 81 lone 0 65 - 0 - HB2 ARG 103 - HB3 GLU 413 lone 0 36 - 1 - HB2 ARG 103 - HB3 GLU 113 lone 0 36 - 1 - HG LEU 68 - HB3 GLU 413 lone 0 26 - 0 - HG LEU 68 - HB3 GLU 113 lone 0 26 - 0 - QB GLU 76 - HB3 GLU 413 lone 0 30 - 0 - QB GLU 76 - HB3 GLU 113 lone 0 30 - 0 - HB3 PRO 98 - HB3 GLU 413 lone 0 27 - 0 - HB3 PRO 98 - HB3 GLU 113 lone 0 27 - 0 - QG PRO 75 - HB3 GLU 413 lone 0 25 - 0 - QG PRO 75 - HB3 GLU 113 lone 0 25 - 0 - Peak 301 from c13no.peaks (1.94, 1.94, 29.28 ppm; diagonal): 2 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 60 assignments used, quality = 1.00: * HG2 GLU 81 + HB3 GLU 81 OK 100 100 - 100 - 3.0=100 HG2 GLU 81 - HB3 GLU 381 OK 43 100 - 43 - 2906/3.0=7, 2912/3.9=6, 4.0/293=5, ~2907=5...(17) QG GLN 82 - HB3 GLU 81 OK 14 63 - 22 - 7.1=9, 4.3/1062=3, 1052/4.0=2, 2.1/300=2...(8) QG GLN 82 - HB3 GLU 381 poor 9 63 - 15 - 1052/3.9=2, 4.3/2919=2, 294/3.0=2, 2.1/300=2...(7) QG GLN 107 - HB2 ARG 74 poor 7 63 - 11 - 3626/4.0=3, 4.4/1248=2, ~2674=1, ~505=1...(6) QG GLN 107 - HB2 ARG 374 poor 7 63 - 11 - 3626/4.0=2, 4.4/1248=2, ~2674=1, ~2658=1...(6) HG2 GLU 81 - HB3 GLU 413 poor 5 47 - 12 - 4.0/293=1, 4.9/1059=1 HG2 GLU 81 - HB3 GLU 113 poor 5 47 - 11 - 4.0/293=1, 4.9/1059=1 HG2 GLU 114 - HB3 GLU 113 poor 5 25 - 18 - 7.2=8, 1276/4.6=3, 3871/4.0=2, 1444/6.0=1...(6) HG2 GLU 60 - HB2 ARG 374 lone 4 80 - 6 - 2232/2.5=2 HG2 GLU 60 - HB2 ARG 74 lone 4 80 - 5 - 2232/2.5=2 HG2 GLU 114 - HB3 GLU 413 poor 3 25 - 13 - 1276/4.5=3, 3871/3.8=2, ~2189=1, 4.8/1280=1 QG GLN 107 - HB3 GLU 81 lone 3 81 - 3 - 3625/4.6=1 QG GLN 107 - HB3 GLU 381 lone 3 81 - 3 - 3625/4.7=1 HG2 GLU 114 - HB3 GLU 381 lone 2 65 - 3 - HG2 GLU 114 - HB3 GLU 81 lone 2 65 - 3 - HG2 GLU 85 - HB3 GLU 381 lone 2 65 - 3 - HG2 GLU 60 - HB3 GLU 413 lone 2 43 - 4 - 2243/4.5=2 HG2 GLU 85 - HB3 GLU 81 lone 2 65 - 2 - HB2 PRO 58 - HB3 GLU 413 lone 2 28 - 6 - 1276/4.5=1 HG2 GLU 60 - HB3 GLU 113 lone 2 43 - 4 - 2243/4.6=2 HB2 PRO 98 - HB3 GLU 381 lone 2 87 - 2 - HB2 PRO 58 - HB3 GLU 113 lone 2 28 - 5 - 1276/4.6=1 HG2 GLU 60 - HB3 GLU 381 lone 1 97 - 1 - HB2 PRO 98 - HB3 GLU 81 lone 1 87 - 2 - HG2 GLU 60 - HB3 GLU 81 lone 1 97 - 1 - HG2 GLU 81 - HB2 ARG 374 lone 1 86 - 2 - HG2 GLU 81 - HB2 ARG 74 lone 1 86 - 1 - QG GLN 82 - HB3 GLU 413 lone 1 23 - 6 - 4.3/1059=1 QG GLN 82 - HB3 GLU 113 lone 1 23 - 5 - 4.3/1059=1 HB2 PRO 58 - HB3 GLU 381 lone 1 73 - 1 - HB2 PRO 58 - HB3 GLU 81 lone 1 73 - 1 - QG GLN 105 - HB2 ARG 374 lone 1 71 - 1 - QG GLN 105 - HB2 ARG 74 lone 1 71 - 1 - HB2 PRO 58 - HB2 ARG 374 lone 1 57 - 1 - HB2 PRO 58 - HB2 ARG 74 lone 1 57 - 1 - HB2 PRO 98 - HB2 ARG 374 lone 1 69 - 1 - HB2 PRO 98 - HB2 ARG 74 lone 1 69 - 1 - QG GLN 82 - HB2 ARG 74 lone 1 48 - 1 - QG GLN 105 - HB3 GLU 381 lone 1 89 - 1 - QG GLN 82 - HB2 ARG 374 lone 1 48 - 1 - QG GLN 105 - HB3 GLU 81 lone 1 89 - 1 - QG GLN 107 - HB3 GLU 113 lone 1 32 - 2 - QG GLN 107 - HB3 GLU 413 lone 1 32 - 2 - HG2 GLU 76 - HB2 ARG 374 lone 0 43 - 1 - HG2 GLU 76 - HB2 ARG 74 lone 0 43 - 1 - HG2 GLU 114 - HB2 ARG 374 lone 0 50 - 1 - HG2 GLU 85 - HB3 GLU 413 lone 0 25 - 2 - HG2 GLU 114 - HB2 ARG 74 lone 0 50 - 1 - HG2 GLU 85 - HB3 GLU 113 lone 0 25 - 2 - HB2 PRO 98 - HB3 GLU 413 lone 0 36 - 1 - QG GLN 105 - HB3 GLU 413 lone 0 37 - 1 - QG GLN 105 - HB3 GLU 113 lone 0 37 - 1 - HB2 PRO 98 - HB3 GLU 113 lone 0 36 - 1 - HG2 GLU 76 - HB3 GLU 381 lone 0 57 - 0 - HG2 GLU 76 - HB3 GLU 81 lone 0 57 - 0 - HG2 GLU 85 - HB2 ARG 374 lone 0 50 - 0 - HG2 GLU 85 - HB2 ARG 74 lone 0 50 - 0 - HG2 GLU 76 - HB3 GLU 413 lone 0 21 - 1 - HG2 GLU 76 - HB3 GLU 113 lone 0 21 - 0 - Peak 303 from c13no.peaks (3.95, 3.95, 58.89 ppm; diagonal): 2 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 90 assignments used, quality = 1.00: * QB GLN 82 + HA GLN 82 OK 100 100 - 100 - 2.5=100 HB2 GLU 81 - HA GLN 82 OK 39 92 - 42 - 6.6=15, ~1062=5, 2922/2.9=5, 2921/6.4=3...(16) HB2 GLU 81 - HA GLN 382 OK 33 92 - 36 - ~1062=4, 2922/2.9=4, 4.6/341=3, ~1053=3...(16) QB GLN 82 - HA GLN 382 OK 31 100 - 31 - 3.3/341=5, 306=4, 3.9/352=4, ~341=2...(14) QB ARG 70 - HA GLN 71 OK 21 43 - 49 - 5.0=33, 276/3.0=7, 989/5.7=3, ~285=2...(10) HB2 GLU 113 - HA GLN 382 OK 17 87 - 19 - ~1059=3, 3828/2.9=2, ~3826=2, ~1056=2...(7) HB2 GLU 113 - HA GLN 82 OK 16 87 - 19 - ~1059=3, 3828/2.9=2, ~1056=1, ~3826=1...(7) QB ARG 70 - HA GLN 371 OK 12 43 - 29 - 276/3.0=5, ~221=3, 215/5.4=3, 4.0/2630=2...(15) HB2 PRO 109 - HA GLN 382 lone 5 99 - 5 - HB2 PRO 109 - HA GLN 82 lone 5 99 - 5 - QB GLN 82 - HA GLN 371 lone 5 59 - 8 - 276/3.0=1 QB GLN 82 - HA GLN 71 lone 4 59 - 7 - 276/3.0=1 QG PRO 75 - HA GLN 371 lone 4 53 - 8 - 276/3.0=2, ~219=1, ~273=1 QG PRO 75 - HA GLN 71 lone 4 53 - 8 - 276/3.0=2, ~219=1, ~273=1 HB2 ARG 103 - HA GLN 371 lone 4 59 - 7 - 276/3.0=1 HB2 ARG 103 - HA GLN 71 lone 4 59 - 7 - 276/3.0=1 HG LEU 93 - HA LEU 89 lone 4 82 - 5 - 7.9/2935=2 HG LEU 93 - HA LEU 389 lone 4 82 - 5 - 7.9/2935=2 QB ARG 70 - HA LEU 389 lone 4 62 - 6 - 5.1/1386=1, 2573/3.7=1 HG LEU 93 - HA GLN 71 lone 4 59 - 6 - 2.1/3278=1, 2.1/3279=1 HG LEU 93 - HA GLN 371 lone 3 59 - 6 - 2.1/3278=1, 2.1/3279=1 QB ARG 70 - HA LEU 89 lone 3 62 - 6 - 5.1/1386=1 HB3 GLU 60 - HA GLN 371 lone 3 58 - 6 - HB3 GLU 60 - HA GLN 71 lone 3 58 - 5 - HB2 PRO 109 - HA GLN 371 lone 3 56 - 5 - 276/3.0=1 QB GLN 82 - HA LEU 389 lone 3 83 - 3 - HB2 PRO 109 - HA GLN 71 lone 3 56 - 5 - QB ARG 70 - HA GLN 82 lone 3 83 - 3 - QB GLN 82 - HA LEU 89 lone 3 83 - 3 - HB3 GLU 60 - HA GLN 382 lone 3 99 - 3 - QB ARG 70 - HA GLN 382 lone 3 83 - 3 - HB3 GLU 60 - HA GLN 82 lone 3 99 - 3 - HG LEU 93 - HA GLN 382 lone 3 100 - 2 - HG LEU 93 - HA GLN 82 lone 2 100 - 2 - HB3 PRO 98 - HA LEU 89 lone 2 77 - 3 - HB2 GLU 113 - HA LEU 389 lone 2 66 - 3 - HB3 PRO 98 - HA LEU 389 lone 2 77 - 3 - HB2 GLU 113 - HA LEU 89 lone 2 66 - 3 - HB3 PRO 126 - HA LEU 389 lone 2 67 - 3 - HB3 PRO 126 - HA LEU 89 lone 2 67 - 3 - HB2 ARG 103 - HA LEU 389 lone 2 82 - 2 - HB3 PRO 126 - HA GLN 382 lone 2 89 - 2 - HB3 PRO 126 - HA GLN 82 lone 2 89 - 2 - HB2 PRO 109 - HA LEU 389 lone 2 79 - 2 - QG PRO 75 - HA GLN 382 lone 2 96 - 2 - HB2 ARG 103 - HA LEU 89 lone 2 82 - 2 - QG PRO 75 - HA GLN 82 lone 2 96 - 2 - HB2 PRO 109 - HA LEU 89 lone 2 79 - 2 - QB GLU 76 - HA LEU 389 lone 2 79 - 2 - QB GLU 76 - HA LEU 89 lone 2 79 - 2 - QB GLU 76 - HA GLN 371 lone 2 56 - 3 - QB GLU 76 - HA GLN 71 lone 1 56 - 3 - QB GLU 76 - HA GLN 382 lone 1 99 - 1 - QB GLU 76 - HA GLN 82 lone 1 99 - 1 - HB3 PRO 98 - HA GLN 382 lone 1 97 - 1 - HB3 PRO 98 - HA GLN 82 lone 1 97 - 1 - HB3 GLU 60 - HA LEU 89 lone 1 81 - 1 - HB3 GLU 60 - HA LEU 389 lone 1 81 - 1 - HB2 ARG 103 - HA GLN 382 lone 1 100 - 1 - HB2 ARG 103 - HA GLN 82 lone 1 100 - 1 - HB2 GLU 81 - HA LEU 389 lone 1 71 - 1 - HB2 GLU 81 - HA LEU 89 lone 1 71 - 1 - QB GLU 54 - HA GLN 382 lone 1 85 - 1 - QB GLU 54 - HA GLN 82 lone 1 85 - 1 - HB2 GLU 81 - HA GLN 371 lone 1 49 - 2 - HB2 GLU 81 - HA GLN 71 lone 1 49 - 2 - QG PRO 75 - HA LEU 389 lone 1 75 - 1 - QG PRO 75 - HA LEU 89 lone 1 75 - 1 - QB ARG 123 - HA GLN 382 lone 1 71 - 1 - QB ARG 123 - HA GLN 82 lone 1 71 - 1 - HB2 GLU 53 - HA GLN 382 lone 1 71 - 1 - HB2 GLU 53 - HA GLN 82 lone 1 71 - 1 - HB3 PRO 98 - HA GLN 371 lone 1 55 - 1 - HB3 PRO 98 - HA GLN 71 lone 1 55 - 1 - HB2 GLU 113 - HA GLN 71 lone 0 45 - 1 - HB2 GLU 113 - HA GLN 371 lone 0 45 - 1 - HB2 GLU 53 - HA GLN 371 lone 0 35 - 1 - HB2 GLU 53 - HA GLN 71 lone 0 35 - 1 - QB ARG 123 - HA LEU 389 lone 0 52 - 1 - QB ARG 123 - HA LEU 89 lone 0 52 - 1 - QB GLU 54 - HA LEU 389 lone 0 64 - 1 - QB GLU 54 - HA LEU 89 lone 0 64 - 1 - QB ARG 123 - HA GLN 71 lone 0 35 - 1 - QB ARG 123 - HA GLN 371 lone 0 35 - 1 - HB2 GLU 53 - HA LEU 389 lone 0 52 - 1 - HB2 GLU 53 - HA LEU 89 lone 0 52 - 1 - HB3 PRO 126 - HA GLN 371 lone 0 47 - 1 - HB3 PRO 126 - HA GLN 71 lone 0 47 - 1 - QB GLU 54 - HA GLN 371 lone 0 44 - 0 - QB GLU 54 - HA GLN 71 lone 0 44 - 0 - Peak 305 from c13no.peaks (2.44, 3.95, 58.89 ppm; 3.18 A): 3 out of 42 assignments used, quality = 0.95: * QG GLN 82 + HA GLN 82 OK 88 100 - 88 - 3.3=87, 1056/2.9=6, 2934/2933=1 HG3 GLN 71 + HA GLN 71 OK 40 59 - 68 - 3.9=53, 1.8/1355=8, 2628/3.0=8, ~2624=6...(8) HG3 GLN 71 + HA GLN 371 OK 31 59 - 53 - 2628/3.0=8, 1.8/1355=6, ~2624=6, 1354=5...(21) QG GLN 82 - HA GLN 382 OK 21 100 - 21 - 2.1/306=3, 1056/2.9=3, 4.3/341=3, 4.5/352=3...(9) HG2 GLU 81 - HA GLN 82 OK 20 63 - 32 - 7.0=9, ~2914=4, 2911/2.9=3, ~1058=3...(12) QB GLU 90 - HA LEU 89 OK 18 49 - 37 - 5.3=21, 1143/3.6=6, ~1891=2, 6.8/2935=2...(11) HG2 GLU 81 - HA GLN 382 OK 15 63 - 23 - ~2914=3, 4.9/341=2, ~1058=2, 2911/2.9=2...(13) QG GLN 107 - HA GLN 382 OK 14 99 - 14 - 3625/2.9=3, 308/2.5=2, 2.3/503=1, 2.3/506=1 QG GLN 107 - HA GLN 82 OK 14 99 - 14 - 3625/2.9=3, 308/2.5=2, 2.3/503=1, 2.3/506=1 HG2 GLU 113 - HA GLN 382 OK 12 83 - 15 - 1056/2.9=3, ~3819=2, 308/2.5=2, ~1059=2 HG2 GLU 113 - HA GLN 82 OK 12 83 - 14 - 1056/2.9=3, ~3819=2, 308/2.5=2, ~1059=1 QB GLU 90 - HA LEU 389 OK 12 49 - 24 - 1143/3.6=3, 3.3/410=3, 374/5.4=2, 6.8/2935=2...(15) HG3 GLN 59 - HA LEU 89 lone 8 82 - 10 - ~1129=1, 2203=1, 2219/3.0=1 HG3 GLN 59 - HA LEU 389 lone 7 82 - 9 - ~1129=1 QG GLN 107 - HA GLN 371 poor 7 57 - 12 - 3626/3.0=5, 3625/5.2=2, 2612/2.5=1 QG GLN 107 - HA GLN 71 poor 6 57 - 11 - 3626/3.0=5, 3625/5.6=2, 2612/2.5=1 HG3 GLN 71 - HA GLN 382 lone 6 100 - 6 - HG3 GLN 71 - HA GLN 82 lone 6 100 - 6 - QG GLN 82 - HA GLN 371 lone 4 59 - 7 - 2628/3.0=1 QG GLN 82 - HA GLN 71 lone 4 59 - 6 - 2628/3.0=1 HG3 GLN 59 - HA GLN 82 lone 3 100 - 3 - HG3 GLN 59 - HA GLN 382 lone 3 100 - 3 - HG3 GLN 59 - HA GLN 371 lone 2 59 - 4 - HG3 GLN 59 - HA GLN 71 lone 2 59 - 3 - QG GLN 82 - HA LEU 389 lone 2 83 - 2 - QG GLN 82 - HA LEU 89 lone 2 83 - 2 - QG GLN 107 - HA LEU 89 lone 1 80 - 2 - HG2 GLU 113 - HA LEU 89 lone 1 62 - 2 - HG2 GLU 113 - HA LEU 389 lone 1 62 - 2 - QG GLN 107 - HA LEU 389 lone 1 80 - 2 - QB GLU 90 - HA GLN 382 lone 1 68 - 2 - QB GLU 90 - HA GLN 82 lone 1 68 - 2 - HG3 GLN 71 - HA LEU 389 lone 1 82 - 1 - HG3 GLN 71 - HA LEU 89 lone 1 82 - 1 - QB GLU 90 - HA GLN 371 lone 1 33 - 2 - QB GLU 90 - HA GLN 71 lone 1 33 - 2 - HG2 GLU 81 - HA LEU 389 lone 1 45 - 1 - HG2 GLU 81 - HA LEU 89 lone 1 45 - 1 - HG2 GLU 81 - HA GLN 371 lone 0 30 - 1 - HG2 GLU 113 - HA GLN 71 lone 0 43 - 1 - HG2 GLU 81 - HA GLN 71 lone 0 30 - 1 - HG2 GLU 113 - HA GLN 371 lone 0 43 - 1 - Peak 306 from c13no.peaks (3.95, 2.00, 29.65 ppm; 4.42 A): 2 out of 28 assignments used, quality = 1.00: * HA GLN 82 + QB GLN 82 OK 100 100 - 100 - 2.5=100 HA GLN 82 + QB GLN 382 OK 45 100 - 45 - 341/3.3=7, 352/4.0=6, ~341=4, ~1056=4...(19) QA GLY 106 - QB GLN 382 OK 11 100 - 11 - ~2932=2, ~1232=2, 5.5/308=1, 2.5/1234=1 QA GLY 106 - QB GLN 82 OK 11 100 - 11 - ~2932=2, ~1232=2, 5.5/308=1, 2.5/1234=1 HA PRO 112 - QB GLN 382 OK 10 65 - 16 - 4.8/2924=8, ~1059=2, ~3807=1 HA PRO 112 - QB GLN 82 OK 10 65 - 15 - 4.8/2924=8, ~1059=2, ~3807=1 HA GLN 71 - QB GLN 382 poor 8 68 - 12 - 3.0/276=2, 352/4.0=1, ~2628=1, ~272=1...(6) HA GLN 71 - QB GLN 82 poor 8 68 - 12 - 3.0/276=1, 352/3.9=1, ~2628=1, ~2928=1...(6) HA LEU 89 - QB GLN 382 lone 6 89 - 6 - HA ALA 115 - QB GLN 382 lone 5 90 - 6 - 341/3.3=2 HA ALA 115 - QB GLN 82 lone 5 90 - 6 - 341/3.3=2 HA GLN 59 - QB GLN 382 lone 5 100 - 5 - HA GLN 59 - QB GLN 82 lone 5 100 - 5 - HA LEU 89 - QB GLN 82 lone 5 89 - 6 - HA GLN 91 - QB GLN 382 lone 3 89 - 3 - HA GLN 91 - QB GLN 82 lone 3 89 - 3 - HA GLN 105 - QB GLN 82 lone 3 81 - 3 - HA GLN 105 - QB GLN 382 lone 3 81 - 3 - HA ALA 116 - QB GLN 382 lone 2 63 - 3 - HA ALA 116 - QB GLN 82 lone 2 63 - 3 - HA ARG 46 - QB GLN 82 lone 2 63 - 3 - HA ARG 46 - QB GLN 382 lone 2 63 - 3 - QA GLY 127 - QB GLN 382 lone 1 92 - 1 - QA GLY 127 - QB GLN 82 lone 1 92 - 1 - QD PRO 38 - QB GLN 382 lone 1 71 - 1 - QD PRO 38 - QB GLN 82 lone 1 71 - 1 - QA GLY 121 - QB GLN 82 lone 1 73 - 1 - QA GLY 121 - QB GLN 382 lone 1 73 - 1 - 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 14 assignments used, quality = 1.00: * QG GLN 82 + QB GLN 82 OK 100 100 - 100 - 2.1=100 HG2 GLU 81 - QB GLN 82 OK 23 63 - 37 - 6.4=14, ~2914=4, 2906/5.2=3, 2911/3.3=3...(12) QG GLN 82 - QB GLN 382 OK 17 100 - 17 - 1056/3.3=3, 3.3/306=3, ~306=2, 305/2.5=2...(6) QG GLN 107 - QB GLN 382 OK 16 99 - 17 - 3625/3.3=3, ~2932=2, 305/2.5=1, ~1236=1...(7) QG GLN 107 - QB GLN 82 OK 16 99 - 16 - 3625/3.3=3, ~2932=2, 305/2.5=1, ~1236=1...(7) HG2 GLU 81 - QB GLN 382 OK 15 63 - 24 - ~2914=3, 2906/5.0=3, 5.1/1050=2, ~1058=2...(12) HG2 GLU 113 - QB GLN 382 OK 13 83 - 16 - 1056/3.3=3, ~3819=2, ~1059=1, ~1058=1...(6) HG2 GLU 113 - QB GLN 82 OK 13 83 - 16 - 1056/3.3=3, ~3819=2, ~1059=1, ~1058=1...(6) HG3 GLN 71 - QB GLN 382 lone 7 100 - 7 - HG3 GLN 71 - QB GLN 82 lone 7 100 - 7 - HG3 GLN 59 - QB GLN 82 lone 2 100 - 2 - HG3 GLN 59 - QB GLN 382 lone 2 100 - 2 - QB GLU 90 - QB GLN 382 lone 1 68 - 1 - QB GLU 90 - QB GLN 82 lone 1 68 - 1 - 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): 2 out of 12 assignments used, quality = 1.00: * HB2 MET 83 + HA MET 83 OK 100 100 - 100 - 3.0=100 HB2 MET 83 + HA MET 383 OK 89 100 - 89 - 1.8/700=15, 312=13, 2965/3.0=12, 3.0/2971=9...(38) HG3 GLU 81 - HA MET 383 OK 15 100 - 16 - 2914/6.4=2, 1078/3.6=2, 7.7/2979=2, 2957/3.0=2...(7) HG3 GLU 81 - HA MET 83 OK 13 100 - 14 - 2914/6.3=3, 2907/8.3=2, 1078/3.6=2, 3028/6.4=2 HB VAL 77 - HA MET 383 OK 12 60 - 19 - 1069/3.0=4, 2.1/2975=3, 2.1/2975=3, 1078/3.6=2...(6) HB VAL 77 - HA MET 83 OK 11 60 - 18 - 1069/2.9=4, 2.1/2975=3, 2.1/2975=3, 1078/3.6=2 HG3 GLU 113 - HA MET 383 lone 7 100 - 7 - 3819/6.4=1 HG3 GLU 113 - HA MET 83 lone 6 100 - 6 - 3819/6.3=1 HG3 PRO 58 - HA MET 383 lone 2 71 - 3 - HG3 GLU 41 - HA MET 383 lone 2 68 - 3 - HG3 PRO 58 - HA MET 83 lone 2 71 - 3 - HG3 GLU 41 - HA MET 83 lone 2 68 - 3 - Peak 311 from c13no.peaks (2.60, 3.66, 60.59 ppm; 3.87 A): 2 out of 10 assignments used, quality = 0.99: * HG2 MET 83 + HA MET 83 OK 93 100 - 93 - 4.1=85, 1.8/2971=13, 1068/2.9=11, 3.3/1640=11...(20) HG2 MET 83 + HA MET 383 OK 87 100 - 87 - 692=15, 2943/3.0=13, 1068/3.0=13, 1.8/2971=13...(31) HD3 ARG 44 - HA MET 383 OK 16 95 - 17 - 1820/3.0=4, 2959/3.0=2, 1068/3.0=2, 3.9/2972=2...(7) HD3 ARG 44 - HA MET 83 OK 16 95 - 17 - 1820/3.0=4, 2959/3.0=2, 1068/2.9=2, ~653=1...(6) HB2 PRO 97 - HA MET 383 lone 9 95 - 9 - 3417/3.0=3, 2959/3.0=1, 314/3.0=1 HB2 CYS 69 - HA MET 383 lone 9 99 - 9 - 2563/6.1=2, 1068/3.0=1, 2959/3.0=1, 314/3.0=1 HB2 PRO 97 - HA MET 83 lone 8 95 - 9 - 3417/2.9=3, 2959/3.0=1 HB2 CYS 69 - HA MET 83 lone 8 99 - 8 - 2563/6.4=1, 1068/2.9=1 HB3 PHE 50 - HA MET 383 lone 4 85 - 4 - HB3 PHE 50 - HA MET 83 lone 4 85 - 4 - Peak 312 from c13no.peaks (3.66, 2.22, 33.87 ppm; 4.21 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 83 + HB2 MET 83 OK 100 100 - 100 - 3.0=100 HA MET 83 + HB2 MET 383 OK 94 100 - 94 - 700/1.8=17, 310=17, 3.0/2965=14, 691/3.0=12...(40) HD2 PRO 109 - HB2 MET 383 OK 25 100 - 25 - 696/1.8=4, 692/3.0=3, 691/3.0=3, 1640/4.3=3...(8) HD2 PRO 109 - HB2 MET 83 OK 24 100 - 23 - 696/1.8=4, 692/3.0=3, 691/3.0=3, 1640/4.2=3...(8) 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): 2 out of 10 assignments used, quality = 1.00: * HG2 MET 83 + HB2 MET 83 OK 100 100 - 100 - 3.0=100 HG2 MET 83 + HB2 MET 383 OK 96 100 - 96 - 2943=20, 2945/1.8=16, 3.0/2965=15, 1.8/2967=15...(43) HD3 ARG 44 - HB2 MET 383 OK 23 95 - 25 - 1820=5, 2959/1.8=3, 2.9/653=3, 311/3.0=2...(9) HD3 ARG 44 - HB2 MET 83 OK 22 95 - 23 - 1820=5, 2.9/653=3, 2959/1.8=3, 311/3.0=2...(9) HB2 PRO 97 - HB2 MET 383 OK 13 95 - 13 - 3417/4.0=3, 2959/1.8=2, 2950/3.0=1, 311/3.0=1 HB2 CYS 69 - HB2 MET 383 OK 12 99 - 12 - 2959/1.8=2, 2563/7.1=1, 2950/3.0=1, 1068/4.0=1 HB2 PRO 97 - HB2 MET 83 OK 12 95 - 12 - 3417/4.0=3, 2959/1.8=2, 311/3.0=1, 2950/3.0=1 HB2 CYS 69 - HB2 MET 83 OK 11 99 - 11 - 2563/7.1=1, 2959/1.8=1, 2950/3.0=1, 1068/4.0=1 HB3 PHE 50 - HB2 MET 383 lone 6 85 - 7 - HB3 PHE 50 - HB2 MET 83 lone 5 85 - 6 - Peak 315 from c13no.peaks (3.76, 3.76, 59.70 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA LEU 84 + HA LEU 84 OK 100 100 - 100 Peak 316 from c13no.peaks (1.76, 3.76, 59.70 ppm; 3.14 A): 2 out of 30 assignments used, quality = 1.00: * QB LEU 84 + HA LEU 84 OK 100 100 - 100 - 2.5=100 QB LEU 84 + HA LEU 384 OK 64 100 - 64 - 319=11, 2.3/816=9, 3013/3.0=8, 2.5/812=6...(27) HB2 LEU 86 - HA LEU 384 OK 42 98 - 43 - 4.1/3017=6, ~2999=5, 3.2/3016=4, ~3009=3...(20) HB2 LEU 86 - HA LEU 84 OK 41 98 - 42 - 4.1/3017=6, 8.5=5, ~2999=5, 3.2/3016=4...(18) QE MET 83 - HA LEU 384 OK 33 87 - 38 - 1639=8, 1647/3.0=5, 1636/4.1=4, 1640/5.4=3...(15) QE MET 83 - HA LEU 84 OK 28 87 - 33 - 1639=7, 1647/3.0=5, 1636/4.0=4, 1640/5.4=3...(11) HB2 LEU 62 - HA LEU 384 OK 13 100 - 13 - 3.1/2940=2, ~2939=1 HB2 LEU 62 - HA LEU 84 OK 13 100 - 13 - 3.1/2940=2, ~2939=1 HB2 LEU 45 - HA LEU 384 OK 10 100 - 10 - HB2 LEU 45 - HA LEU 84 OK 10 100 - 10 - HG2 ARG 78 - HA LEU 384 lone 8 95 - 9 - 2829/3.0=1 HG2 ARG 78 - HA LEU 84 lone 8 95 - 8 - QD LYS 80 - HA LEU 384 lone 7 93 - 7 - 2853/4.1=1 HG2 ARG 70 - HA LEU 384 lone 7 97 - 7 - 2574/4.1=3 HG2 ARG 70 - HA LEU 84 lone 7 97 - 7 - 2574/4.0=3 QD LYS 80 - HA LEU 84 lone 6 93 - 7 - 2853/4.0=1 HG LEU 89 - HA LEU 384 lone 6 73 - 9 - 2.1/318=2, ~2999=1 HG LEU 89 - HA LEU 84 lone 6 73 - 8 - 2.1/318=2 HG3 PRO 109 - HA LEU 384 lone 4 99 - 4 - HG3 PRO 109 - HA LEU 84 lone 4 99 - 4 - QB ARG 48 - HA LEU 384 lone 2 65 - 3 - 3.9/759=2 QB ARG 48 - HA LEU 84 lone 2 65 - 3 - 3.9/759=2 HB2 ARG 108 - HA LEU 384 lone 2 99 - 2 - HB2 ARG 108 - HA LEU 84 lone 1 99 - 2 - HG3 ARG 123 - HA LEU 384 lone 1 100 - 1 - HG3 ARG 123 - HA LEU 84 lone 1 100 - 1 - HG3 ARG 103 - HA LEU 384 lone 1 96 - 1 - HG3 ARG 103 - HA LEU 84 lone 1 96 - 1 - ?HB3 LEU 73 - HA LEU 84 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 384 lone 0 28 - 0 - Peak 317 from c13no.peaks (1.82, 3.76, 59.70 ppm; 3.30 A): 3 out of 26 assignments used, quality = 0.96: * HG LEU 84 + HA LEU 84 OK 85 100 - 85 - 3.7=71, 321/2.5=13, 2.1/816=13, 3022/3.0=10...(10) HG LEU 84 + HA LEU 384 OK 54 100 - 55 - 812=11, 2.1/816=10, 3022/3.0=9, 2.5/319=7...(16) HG LEU 87 + HA LEU 384 OK 45 97 - 47 - 2.1/3123=8, 2.1/3124=6, 5.2/3017=5, 3128=5...(17) HG LEU 87 - HA LEU 84 OK 43 97 - 44 - 2.1/3123=8, 2.1/3124=6, 5.2/3017=5, 3128=5...(16) HG LEU 86 - HA LEU 384 OK 30 95 - 31 - 5.4/3017=5, 321/2.5=4, ~2999=3, 5.0/3016=3...(14) HG LEU 86 - HA LEU 84 OK 26 95 - 27 - 5.4/3017=4, 5.0/3016=3, ~2999=3, 321/2.5=3...(10) HB3 ARG 74 - HA LEU 384 poor 9 81 - 11 - 7.0/2941=2, 2672/3.0=2, ~2670=2, 7.0/2940=1 HB3 ARG 74 - HA LEU 84 poor 8 81 - 10 - 7.0/2941=2, 2672/3.0=2, ~2670=2, 7.0/2940=1 HG3 PRO 112 - HA LEU 384 lone 5 100 - 5 - 3776/4.1=1 HG3 PRO 112 - HA LEU 84 lone 5 100 - 5 - 3776/4.0=1 HB ILE 100 - HA LEU 384 lone 3 100 - 3 - HB ILE 100 - HA LEU 84 lone 3 100 - 3 - HG2 GLN 91 - HA LEU 384 lone 2 85 - 2 - HG2 GLN 91 - HA LEU 84 lone 2 85 - 2 - HB3 GLU 41 - HA LEU 384 lone 2 76 - 2 - HB3 GLU 41 - HA LEU 84 lone 2 76 - 2 - HG2 ARG 123 - HA LEU 384 lone 2 100 - 2 - HG2 ARG 123 - HA LEU 84 lone 1 100 - 1 - HG2 ARG 103 - HA LEU 384 lone 1 93 - 2 - HG2 ARG 103 - HA LEU 84 lone 1 93 - 1 - HB3 ARG 124 - HA LEU 384 lone 1 83 - 1 - HB3 ARG 124 - HA LEU 84 lone 1 83 - 1 - HB3 GLU 53 - HA LEU 384 lone 0 63 - 0 - HB3 GLU 53 - HA LEU 84 lone 0 63 - 0 - HB2 LEU 122 - HA LEU 84 lone 0 60 - 0 - HB2 LEU 122 - HA LEU 384 lone 0 60 - 0 - Peak 318 from c13no.peaks (0.74, 3.76, 59.70 ppm; 3.09 A): 4 out of 12 assignments used, quality = 0.97: * QD1 LEU 84 + HA LEU 84 OK 71 100 - 72 - 4.0=47, 2.1/812=11, 3025/3.0=9, 3024/3.6=6...(16) QD1 LEU 84 + HA LEU 384 OK 57 100 - 57 - 816=13, 3025/3.0=8, 2.1/812=7, 2.3/319=7...(22) QD1 LEU 87 + HA LEU 384 OK 48 100 - 49 - 3123=10, 2.1/3124=5, 4.6/3017=5, 322/2.5=4...(16) QD1 LEU 87 + HA LEU 84 OK 46 100 - 46 - 3123=10, 2.1/3124=5, 4.6/3017=5, 322/2.5=4...(15) QD2 LEU 89 - HA LEU 384 OK 17 100 - 17 - 764=2, 7.4/3020=2, 322/2.5=1, 1091/3.6=1 QD2 LEU 89 - HA LEU 84 OK 16 100 - 16 - 764=2, 7.4/3020=2, 322/2.5=1, 1091/3.6=1 ?HB3 LEU 73 - HA LEU 384 OK 12 95 - 12 - 1080/3.0=2, 322/2.5=1, 1091/3.6=1 QD2 LEU 45 - HA LEU 384 OK 11 97 - 11 - 764=2 QD2 LEU 45 - HA LEU 84 OK 11 97 - 11 - 764=2 ?HB3 LEU 73 - HA LEU 84 OK 11 95 - 11 - 1080/3.0=2, 322/2.5=1, 1091/3.6=1 QD1 LEU 65 - HA LEU 384 lone 7 93 - 7 - QD1 LEU 65 - HA LEU 84 lone 6 93 - 6 - Peak 319 from c13no.peaks (3.76, 1.76, 41.15 ppm; 3.26 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 84 + QB LEU 84 OK 100 100 - 100 - 2.5=100 HA LEU 84 + QB LEU 384 OK 65 100 - 65 - 816/2.3=9, 3.0/3013=8, 316=7, 812/2.5=7...(30) HA LEU 45 - QB LEU 384 OK 15 100 - 15 - 816/2.3=2, 812/2.5=1, 747=1 HA LEU 62 - QB LEU 384 OK 14 87 - 17 - 4.0/2939=2, 816/2.3=2, 3.0/2285=1, 812/2.5=1 HA LEU 45 - QB LEU 84 OK 14 100 - 14 - 816/2.3=2, 812/2.5=1, 747=1 HA LEU 62 - QB LEU 84 OK 14 87 - 16 - 4.0/2939=2, 816/2.3=2, 3.0/2285=1, 812/2.5=1 HA LYS 80 - QB LEU 384 OK 13 65 - 21 - 2904/3.2=2, 2903/5.8=2, 2861/2.3=2, 284=2...(8) HA LYS 80 - QB LEU 84 OK 12 65 - 19 - 2904/3.3=2, 816/2.3=2, 2903/5.9=2, 284=1...(7) HA LEU 93 - QB LEU 384 lone 4 97 - 4 - HA LEU 93 - QB LEU 84 lone 4 97 - 4 - HA3 GLY 94 - QB LEU 384 lone 3 99 - 3 - HA3 GLY 94 - QB LEU 84 lone 3 99 - 3 - HA2 GLY 94 - QB LEU 384 lone 2 71 - 3 - HA2 GLY 94 - QB LEU 84 lone 2 71 - 3 - 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): 2 out of 26 assignments used, quality = 0.94: * HG LEU 84 + QB LEU 84 OK 91 100 - 91 - 2.5=88, 812/2.5=6, 3022/3.3=5, 3021/4.0=3...(9) HG LEU 84 + QB LEU 384 OK 33 100 - 33 - 3022/3.2=4, 812/2.5=4, 2.1/322=3, 2992/2.3=3...(15) HG LEU 87 - QB LEU 384 OK 30 97 - 31 - 2.1/322=3, 2.1/3114=3, 3.0/3001=3, 2995/2.3=2...(12) HG LEU 87 - QB LEU 84 OK 27 97 - 28 - 2.1/3114=3, 2.1/322=3, 3.0/3001=2, 5.2/3011=2...(11) HG LEU 86 - QB LEU 384 OK 25 95 - 27 - 2.9/2999=4, 3.6/3008=2, 2.1/2998=2, 5.4/3011=2...(10) HG LEU 86 - QB LEU 84 OK 22 95 - 24 - 2.9/2999=4, 3.6/3008=2, 2.1/2998=2, 5.4/3011=2...(10) HG3 PRO 112 - QB LEU 384 lone 5 100 - 5 - HG3 PRO 112 - QB LEU 84 lone 4 100 - 4 - HB3 ARG 74 - QB LEU 384 lone 4 81 - 5 - HB3 ARG 74 - QB LEU 84 lone 4 81 - 4 - HB ILE 100 - QB LEU 384 lone 3 100 - 3 - HB ILE 100 - QB LEU 84 lone 3 100 - 3 - HG2 ARG 123 - QB LEU 384 lone 2 100 - 1 - HG2 ARG 103 - QB LEU 384 lone 1 93 - 2 - HG2 ARG 123 - QB LEU 84 lone 1 100 - 1 - HB3 GLU 41 - QB LEU 384 lone 1 76 - 2 - HB3 GLU 41 - QB LEU 84 lone 1 76 - 2 - HG2 ARG 103 - QB LEU 84 lone 1 93 - 1 - HB3 ARG 124 - QB LEU 384 lone 1 83 - 1 - HG2 GLN 91 - QB LEU 384 lone 1 85 - 1 - HB3 ARG 124 - QB LEU 84 lone 1 83 - 1 - HG2 GLN 91 - QB LEU 84 lone 1 85 - 1 - HB3 GLU 53 - QB LEU 384 lone 0 63 - 0 - HB2 LEU 122 - QB LEU 384 lone 0 60 - 0 - HB2 LEU 122 - QB LEU 84 lone 0 60 - 0 - HB3 GLU 53 - QB LEU 84 lone 0 63 - 0 - Peak 322 from c13no.peaks (0.74, 1.76, 41.15 ppm; 2.95 A): 4 out of 12 assignments used, quality = 1.00: * QD1 LEU 84 + QB LEU 84 OK 100 100 - 100 - 2.3=100 QD1 LEU 84 + QB LEU 384 OK 59 100 - 60 - 816/2.5=7, 3025/3.2=7, 2994=6, 2.1/321=5...(32) QD1 LEU 87 + QB LEU 384 OK 55 100 - 55 - 3117=6, 3123/2.5=6, 4.6/3011=5, 2.1/3114=5...(24) QD1 LEU 87 + QB LEU 84 OK 52 100 - 52 - 3117=6, 3123/2.5=6, 4.6/3011=5, 2.1/3114=4...(22) QD2 LEU 89 - QB LEU 384 OK 19 100 - 19 - 3.1/2999=2, 7.4/3015=2, 1944=1, 318/2.5=1 QD2 LEU 89 - QB LEU 84 OK 17 100 - 17 - 3.1/2999=2, 7.4/3015=2, 1944=1, 318/2.5=1 QD2 LEU 45 - QB LEU 384 OK 12 97 - 12 - 1944=1 ?HB3 LEU 73 - QB LEU 384 OK 12 95 - 13 - 1080/3.2=2, 318/2.5=1, 2992/2.5=1 QD2 LEU 45 - QB LEU 84 OK 12 97 - 12 - 1944=1 ?HB3 LEU 73 - QB LEU 84 OK 11 95 - 11 - 1080/3.3=2, 318/2.5=1 QD1 LEU 65 - QB LEU 384 lone 8 93 - 9 - QD1 LEU 65 - QB LEU 84 lone 8 93 - 8 - 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 32 assignments used, quality = 1.00: * QB GLU 85 + HA GLU 85 OK 100 100 - 100 - 2.5=100 QB GLU 85 - HA GLU 385 OK 35 100 - 35 - 331=6, 3.4/384=5, 2.5/326=4, 2.5/325=4...(15) QB GLU 114 - HA GLU 385 OK 12 98 - 12 - 509=2, 2.5/326=2, 2.5/325=1 QB GLU 114 - HA GLU 85 OK 12 98 - 12 - 509=2, 2.5/326=2, 2.5/325=1 HB2 LEU 118 - HA GLU 385 OK 12 100 - 12 - 3906/3.0=2, 3.1/3032=2, 3.1/3032=2, ~3908=1 HB2 LEU 118 - HA GLU 85 OK 11 100 - 11 - 3906/3.0=2, 3.1/3032=2, 3.1/3032=2, ~3908=1 HG3 MET 83 - HA GLU 385 poor 8 65 - 12 - ~2982=2, ~1083=2, ~1646=2, 2980/6.5=1 HG3 MET 83 - HA GLU 85 poor 7 65 - 11 - ~2982=2, 2980/6.1=2, ~1083=2, ~1646=1 QB GLU 67 - HA GLU 385 lone 7 100 - 7 - 2.5/325=1, 2.5/326=1 QB GLU 67 - HA GLU 85 lone 7 100 - 7 - 2.5/325=1, 2.5/326=1 HG2 PRO 109 - HA GLU 385 lone 3 89 - 3 - HG2 PRO 109 - HA GLU 85 lone 3 89 - 3 - QB GLN 59 - HA GLU 385 lone 3 95 - 3 - QB GLN 59 - HA GLU 85 lone 3 95 - 3 - QG GLU 90 - HA GLU 385 lone 2 89 - 3 - HB2 PRO 112 - HA GLU 385 lone 2 71 - 3 - HB2 PRO 112 - HA GLU 85 lone 2 71 - 3 - HG3 PRO 98 - HA GLU 385 lone 2 81 - 3 - QG GLU 90 - HA GLU 85 lone 2 89 - 3 - HG3 PRO 98 - HA GLU 85 lone 2 81 - 3 - HG3 PRO 97 - HA GLU 385 lone 2 76 - 3 - HG3 PRO 40 - HA GLU 85 lone 2 96 - 2 - HG3 PRO 40 - HA GLU 385 lone 2 96 - 2 - HG3 PRO 97 - HA GLU 85 lone 2 76 - 3 - HB2 GLU 60 - HA GLU 385 lone 2 100 - 2 - HB2 GLU 60 - HA GLU 85 lone 2 100 - 2 - QB GLN 71 - HA GLU 85 lone 2 87 - 2 - QB GLN 71 - HA GLU 385 lone 1 87 - 2 - QB GLN 105 - HA GLU 385 lone 1 63 - 1 - QB GLN 105 - HA GLU 85 lone 1 63 - 1 - HB3 GLN 64 - HA GLU 385 lone 1 87 - 1 - HB3 GLN 64 - HA GLU 85 lone 1 87 - 1 - Peak 325 from c13no.peaks (2.26, 4.07, 59.70 ppm; 3.27 A): 4 out of 24 assignments used, quality = 0.89: * HG3 GLU 85 + HA GLU 85 OK 78 100 - 78 - 3.7=69, 1.8/326=14, 3037/3.0=6, ~1085=4...(7) HG3 GLU 85 + HA GLU 385 OK 29 100 - 29 - 1389=5, 1.8/326=5, 2.5/331=4, 3037/3.0=3...(11) HB2 LEU 89 + HA GLU 385 OK 15 99 - 15 - 7.3/3045=2, 1888/5.4=2, ~1088=2, 5.7/3032=1...(7) HB2 LEU 89 + HA GLU 85 OK 14 99 - 15 - 7.3/3045=2, 1888/5.4=2, ~1088=1, 5.7/3032=1...(6) HG2 PRO 58 - HA GLU 385 lone 8 100 - 8 - 2.3/326=1 HG2 PRO 58 - HA GLU 85 lone 8 100 - 8 - 2.3/326=1 HG3 GLU 114 - HA GLU 385 lone 8 97 - 8 - 1.8/326=2, 2.5/324=1 HG3 GLU 67 - HA GLU 385 lone 8 100 - 8 - 1.8/326=1, 2469/3.0=1, ~2473=1 HG3 GLU 114 - HA GLU 85 lone 8 97 - 8 - 1.8/326=2, 2.5/324=1 HG3 GLU 67 - HA GLU 85 lone 8 100 - 7 - 1.8/326=1, 2469/3.0=1, ~2473=1 HB VAL 119 - HA GLU 385 lone 4 97 - 4 - HB VAL 119 - HA GLU 85 lone 4 97 - 4 - HG2 PRO 97 - HA GLU 385 lone 2 71 - 3 - HG2 PRO 97 - HA GLU 85 lone 2 71 - 3 - HG2 PRO 40 - HA GLU 385 lone 2 99 - 2 - HG2 PRO 40 - HA GLU 85 lone 2 99 - 2 - HG3 GLU 76 - HA GLU 385 lone 2 71 - 2 - HG3 GLU 76 - HA GLU 85 lone 2 71 - 2 - HB2 PRO 38 - HA GLU 385 lone 1 99 - 1 - HB2 PRO 38 - HA GLU 85 lone 1 99 - 1 - QG GLU 54 - HA GLU 385 lone 1 100 - 1 - QG GLU 54 - HA GLU 85 lone 1 100 - 1 - HB2 GLN 64 - HA GLU 385 lone 1 73 - 1 - HB2 GLN 64 - HA GLU 85 lone 1 73 - 1 - Peak 326 from c13no.peaks (2.39, 4.07, 59.70 ppm; 3.29 A): 2 out of 20 assignments used, quality = 0.83: * HG2 GLU 85 + HA GLU 85 OK 77 100 - 77 - 3.7=70, 1.8/325=13, 1085/3.0=6, ~3037=4 HG2 GLU 85 + HA GLU 385 OK 26 100 - 27 - 1390=5, 1.8/325=5, 2.5/331=4, 1085/3.0=4...(9) HG2 GLU 114 - HA GLU 385 lone 10 100 - 10 - 1444=2, 334/2.5=2, 2.5/324=1, 1.8/325=1 HG2 GLU 114 - HA GLU 85 lone 10 100 - 10 - 1444=2, 334/2.5=1, 2.5/324=1, 1.8/325=1 HB2 PRO 58 - HA GLU 385 lone 9 100 - 9 - 334/2.5=1, 2.3/325=1, 1085/3.0=1 HB2 PRO 58 - HA GLU 85 lone 9 100 - 9 - 334/2.5=1, 2.3/325=1, 1085/3.0=1 HG2 GLU 81 - HA GLU 385 poor 7 65 - 11 - 1085/3.0=3, ~1083=1, 1390=1, ~2914=1 HG2 GLU 81 - HA GLU 85 poor 7 65 - 11 - 1085/3.0=3, ~1083=1, 1390=1, ~2914=1 HG2 GLU 67 - HA GLU 385 lone 7 90 - 7 - 2473/3.0=1, 1.8/325=1, 334/2.5=1 HG2 GLU 67 - HA GLU 85 lone 7 90 - 7 - 2473/3.0=1, 1.8/325=1, 334/2.5=1 HB2 PRO 98 - HA GLU 385 lone 3 98 - 3 - HB2 PRO 98 - HA GLU 85 lone 3 98 - 3 - HG2 GLU 76 - HA GLU 385 lone 3 100 - 3 - HG2 GLU 76 - HA GLU 85 lone 3 100 - 3 - HG2 GLU 60 - HA GLU 385 lone 2 90 - 2 - HG2 GLU 60 - HA GLU 85 lone 2 90 - 2 - QG GLN 105 - HA GLU 385 lone 1 97 - 1 - QG GLN 105 - HA GLU 85 lone 1 97 - 1 - HG2 GLN 101 - HA GLU 85 lone 1 90 - 1 - HG2 GLN 101 - HA GLU 385 lone 1 90 - 1 - Peak 331 from c13no.peaks (4.07, 2.12, 30.55 ppm; 3.79 A): 1 out of 20 assignments used, quality = 1.00: * HA GLU 85 + QB GLU 85 OK 100 100 - 100 - 2.5=100 HA GLU 85 - QB GLU 385 OK 44 100 - 45 - 324=7, 384/3.1=7, 326/2.5=5, 325/2.5=5...(16) HA GLU 114 - QB GLU 385 OK 18 93 - 20 - 3.0/3042=2, 1389/2.5=2, 1390/2.5=2, 503=2...(7) HA GLU 114 - QB GLU 85 OK 17 93 - 19 - 3.0/3042=2, 1389/2.5=2, 1390/2.5=2, 503=2...(7) HD2 PRO 58 - QB GLU 385 OK 12 87 - 13 - 3.0/334=2, 384/3.1=1 HD2 PRO 58 - QB GLU 85 OK 11 87 - 12 - 3.0/334=1, 384/3.4=1 HA LEU 96 - QB GLU 385 lone 9 99 - 9 - 3.0/3033=1, 1389/2.5=1 HA LEU 96 - QB GLU 85 lone 9 99 - 9 - 3.0/3033=1, 1389/2.5=1 HA ALA 42 - QB GLU 385 lone 8 93 - 8 - 3.6/3042=1, 1389/2.5=1 HA ALA 42 - QB GLU 85 lone 8 93 - 8 - 3.6/3042=1, 1389/2.5=1 HA ALA 43 - QB GLU 385 poor 7 68 - 10 - 2.1/1628=2, 2.9/3042=1 HA ALA 43 - QB GLU 85 lone 7 68 - 10 - 2.1/1628=2, 2.9/3042=1 HA LEU 68 - QB GLU 385 lone 4 99 - 4 - HA LEU 68 - QB GLU 85 lone 4 99 - 4 - HA3 GLY 39 - QB GLU 385 lone 3 97 - 3 - HA3 GLY 39 - QB GLU 85 lone 3 97 - 3 - HA ALA 63 - QB GLU 385 lone 2 63 - 3 - HA ALA 63 - QB GLU 85 lone 2 63 - 3 - HA TYR 52 - QB GLU 385 lone 1 63 - 1 - HA TYR 52 - QB GLU 85 lone 1 63 - 1 - 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 20 assignments used, quality = 1.00: * HG2 GLU 85 + QB GLU 85 OK 100 100 - 100 - 2.5=100 HG2 GLU 85 - QB GLU 385 OK 25 100 - 25 - 326/2.5=4, 1085/3.1=4, 3.7/331=3, ~1389=3...(10) HG2 GLU 114 - QB GLU 385 OK 13 100 - 13 - 326/2.5=2, 4.2/331=1, 4.8/3042=1, 3878/2.5=1 HG2 GLU 114 - QB GLU 85 OK 12 100 - 12 - 326/2.5=2, 4.2/331=1, 4.8/3042=1 HB2 PRO 58 - QB GLU 385 OK 11 100 - 11 - 326/2.5=2, 2171/3.1=1, 3.0/331=1 HB2 PRO 58 - QB GLU 85 OK 10 100 - 10 - 326/2.5=1, 2171/3.4=1 HG2 GLU 67 - QB GLU 385 lone 9 90 - 9 - 2473/3.1=2, 1361=1, 326/2.5=1 HG2 GLU 67 - QB GLU 85 lone 8 90 - 9 - 2473/3.4=1, 1361=1, 326/2.5=1 HG2 GLU 81 - QB GLU 385 poor 7 65 - 11 - 1085/3.1=3, ~1083=2, ~2914=1, 4.9/3042=1 HG2 GLU 81 - QB GLU 85 poor 7 65 - 10 - 1085/3.4=2, 4.9/3042=1, ~1083=1, ~2914=1 HG2 GLU 76 - QB GLU 385 lone 3 100 - 3 - HG2 GLU 76 - QB GLU 85 lone 3 100 - 3 - HB2 PRO 98 - QB GLU 385 lone 3 98 - 3 - HB2 PRO 98 - QB GLU 85 lone 3 98 - 3 - QG GLN 105 - QB GLU 385 lone 3 97 - 3 - QG GLN 105 - QB GLU 85 lone 3 97 - 3 - HG2 GLU 60 - QB GLU 385 lone 2 90 - 3 - HG2 GLU 60 - QB GLU 85 lone 2 90 - 3 - HG2 GLN 101 - QB GLU 385 lone 1 90 - 1 - HG2 GLN 101 - QB GLU 85 lone 1 90 - 1 - 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): 4 out of 60 assignments used, quality = 1.00: * HB2 LEU 86 + HA LEU 86 OK 100 100 - 100 - 2.9=100 HB2 LEU 86 + HA LEU 386 OK 75 100 - 75 - 3070/3.0=8, 343/3.8=7, 1.8/821=7, 3.1/827=7...(40) QB LEU 84 + HA LEU 386 OK 50 98 - 51 - 2999/3.0=8, 3011/3.6=7, 3008=7, 3009/3.0=7...(20) QB LEU 84 + HA LEU 86 OK 49 98 - 50 - 7.2=9, 2999/2.9=7, 3009/3.0=7, 3011/3.6=7...(14) HG3 ARG 103 - HA ARG 103 OK 36 49 - 75 - 3.8=61, 1.8/3545=7, ~448=7, 2.5/3552=6...(13) HG3 ARG 103 - HA ARG 403 OK 16 49 - 34 - 3544=5, 3.0/446=4, 3.0/3541=4, 2.5/3552=3...(17) QE MET 83 - HA LEU 386 OK 12 98 - 12 - 1636/8.7=3, 7.3/3008=1, 1646/6.4=1, 1095/3.0=1 QE MET 83 - HA LEU 86 OK 12 98 - 12 - 1636/8.3=2, 1646/5.8=1, 7.3/3008=1, 1095/3.0=1 HB2 LEU 86 - HA ARG 103 OK 11 69 - 15 - 1.8/821=2, 340=2, 3.1/825=1, 3.1/827=1 HB2 LEU 86 - HA ARG 403 OK 10 69 - 15 - 1.8/821=2, 340=2, 3.1/825=1, 3.1/827=1 HG2 ARG 78 - HA LEU 86 lone 9 100 - 9 - 2817/3.6=1 HG2 ARG 78 - HA LEU 386 lone 9 100 - 9 - 2817/3.8=1 HG3 ARG 103 - HA LEU 86 poor 9 81 - 11 - 3544=1, 3.0/446=1, 3.0/3541=1, 2.5/3552=1 HG3 ARG 103 - HA LEU 386 poor 8 81 - 10 - 3544=1, 3.0/446=1, 3.0/3541=1, 2.5/3552=1 HB2 LEU 62 - HA LEU 86 lone 8 96 - 8 - HG3 PRO 109 - HA LEU 86 lone 8 90 - 8 - 2.3/3692=2, ~382=1 HB2 LEU 62 - HA LEU 386 lone 8 96 - 8 - HG3 PRO 109 - HA LEU 386 lone 7 90 - 8 - 2.3/3692=2, ~382=1 HB2 LEU 45 - HA LEU 86 lone 5 98 - 5 - 1872/3.6=1 HB2 LEU 45 - HA LEU 386 lone 5 98 - 5 - 1872/3.6=1 HG2 ARG 70 - HA LEU 386 lone 5 83 - 6 - HG2 ARG 70 - HA LEU 86 lone 5 83 - 6 - HG3 ARG 123 - HA LEU 86 lone 4 96 - 4 - HG3 ARG 123 - HA LEU 386 lone 3 96 - 3 - HB2 ARG 108 - HA LEU 86 lone 3 100 - 3 - HB2 ARG 108 - HA LEU 386 lone 3 100 - 3 - HG2 ARG 70 - HA ARG 403 lone 3 50 - 6 - HG2 ARG 70 - HA ARG 103 lone 3 50 - 6 - QB LEU 84 - HA ARG 103 lone 3 65 - 4 - QB LEU 84 - HA ARG 403 lone 3 65 - 4 - HG3 ARG 123 - HA ARG 403 lone 2 62 - 4 - HG3 ARG 123 - HA ARG 103 lone 2 62 - 4 - HG3 PRO 109 - HA ARG 403 lone 2 57 - 4 - 2.3/3692=1 HG3 PRO 109 - HA ARG 103 lone 2 57 - 4 - 2.3/3692=1 QD LYS 80 - HA LEU 386 lone 1 76 - 2 - HB2 ARG 108 - HA ARG 403 lone 1 69 - 2 - HB2 ARG 108 - HA ARG 103 lone 1 69 - 2 - QD LYS 80 - HA LEU 86 lone 1 76 - 2 - QB ARG 48 - HA LEU 86 lone 1 87 - 2 - QB ARG 48 - HA LEU 386 lone 1 87 - 1 - HG2 ARG 78 - HA ARG 403 lone 1 68 - 1 - HG2 ARG 78 - HA ARG 103 lone 1 68 - 1 - HB3 GLU 53 - HA LEU 86 lone 1 68 - 1 - HB3 GLU 53 - HA LEU 386 lone 1 68 - 1 - QE MET 83 - HA ARG 403 lone 1 65 - 1 - QE MET 83 - HA ARG 103 lone 1 65 - 1 - HB2 LEU 62 - HA ARG 403 lone 1 62 - 1 - HB2 LEU 62 - HA ARG 103 lone 1 62 - 1 - QD LYS 80 - HA ARG 103 lone 0 45 - 1 - QD LYS 80 - HA ARG 403 lone 0 45 - 1 - HB2 LEU 45 - HA ARG 403 lone 0 65 - 1 - HB2 LEU 45 - HA ARG 103 lone 0 65 - 1 - QB ARG 48 - HA ARG 403 lone 0 54 - 1 - QB ARG 48 - HA ARG 103 lone 0 54 - 1 - HB3 GLU 53 - HA ARG 403 lone 0 40 - 0 - HB3 GLU 53 - HA ARG 103 lone 0 40 - 0 - ?HB3 LEU 73 - HA LEU 86 lone 0 27 - 0 - ?HB3 LEU 73 - HA LEU 386 lone 0 27 - 0 - ?HB3 LEU 73 - HA ARG 103 lone 0 15 - 0 - ?HB3 LEU 73 - HA ARG 403 lone 0 15 - 0 - Peak 337 from c13no.peaks (1.81, 4.19, 58.51 ppm; 3.27 A): 3 out of 48 assignments used, quality = 0.98: * HG LEU 86 + HA LEU 86 OK 85 100 - 85 - 3.6=72, 2.1/827=10, 342/2.9=8, 3076/3.6=6...(12) HG LEU 86 + HA LEU 386 OK 73 100 - 73 - 2.1/827=9, 2.1/338=8, 830=7, 829/3.8=6...(31) HG LEU 87 + HA LEU 386 OK 46 100 - 46 - 3100/3.6=9, 3099/3.0=4, 840/5.4=3, 5.2/375=3...(24) HG LEU 87 - HA LEU 86 OK 42 100 - 42 - 3100/3.6=8, 7.5=8, 3099/3.0=4, ~1097=3...(16) HG2 ARG 103 - HA ARG 103 OK 30 38 - 79 - 3.8=66, 1.8/3544=11, 2.5/3552=7, 448/3.0=6...(15) HG LEU 84 - HA LEU 86 OK 29 95 - 30 - 2.5/3008=6, ~3009=3, ~3023=3, 3021/5.8=3...(12) HG LEU 84 - HA LEU 386 OK 28 95 - 30 - 2.5/3008=6, ~3023=3, ~3009=3, ~2999=3...(12) HB ILE 100 - HA ARG 403 OK 16 65 - 24 - 3495/2.9=3, 733/3.6=2, 3460/7.9=2, 3459/4.2=2...(10) HB ILE 100 - HA ARG 103 OK 15 65 - 23 - 3495/3.0=3, 733/3.6=2, 3460/8.1=2, 3459/4.0=2...(10) HG2 ARG 103 - HA ARG 403 OK 13 38 - 35 - 1.8/3544=5, 3.0/446=4, 3.0/3541=4, 2.5/3552=4...(17) HG3 PRO 112 - HA LEU 386 OK 11 90 - 13 - ~3787=2, 3779/3.0=2, 3778/7.8=1, 3777/3.8=1 HG3 PRO 112 - HA LEU 86 OK 11 90 - 12 - ~3787=2, 3779/2.9=2, 3778/7.9=1, 3777/3.6=1 HG LEU 86 - HA ARG 103 OK 10 69 - 15 - 2.1/827=2, 2.1/825=2, 2.9/821=2, 830=1 HG LEU 86 - HA ARG 403 OK 10 69 - 14 - 2.1/827=2, 2.1/825=2, 2.9/821=2, 830=1 HG2 ARG 103 - HA LEU 86 poor 8 65 - 12 - 1.8/3544=2, 3.0/446=2, 3.0/3541=1, 2.5/3552=1 HG2 ARG 103 - HA LEU 386 poor 8 65 - 12 - 1.8/3544=1, 3.0/446=1, 3.0/3541=1, 2.5/3552=1 HB ILE 100 - HA LEU 386 lone 7 98 - 7 - HB ILE 100 - HA LEU 86 lone 7 98 - 7 - HB3 ARG 74 - HA LEU 86 lone 6 99 - 6 - 7.0/1785=1 HB3 ARG 74 - HA LEU 386 lone 6 99 - 6 - 7.0/1785=1 HG2 ARG 123 - HA LEU 86 lone 5 90 - 5 - HG2 ARG 123 - HA LEU 386 lone 5 90 - 5 - HB3 GLU 41 - HA LEU 86 lone 4 97 - 4 - HB3 GLU 41 - HA LEU 386 lone 3 97 - 3 - HG2 ARG 123 - HA ARG 403 lone 2 57 - 4 - HG2 ARG 123 - HA ARG 103 lone 2 57 - 4 - HG LEU 87 - HA ARG 103 lone 2 69 - 3 - HG LEU 87 - HA ARG 403 lone 2 69 - 3 - HB3 ARG 74 - HA ARG 403 lone 2 66 - 3 - HB3 ARG 74 - HA ARG 103 lone 2 66 - 3 - HG3 PRO 112 - HA ARG 403 lone 1 57 - 2 - HG3 PRO 112 - HA ARG 103 lone 1 57 - 2 - HB3 ARG 124 - HA LEU 386 lone 1 99 - 1 - HB3 ARG 124 - HA LEU 86 lone 1 99 - 1 - QB ARG 48 - HA LEU 86 lone 1 76 - 1 - QB ARG 48 - HA LEU 386 lone 1 76 - 1 - HB3 ARG 124 - HA ARG 403 lone 1 67 - 2 - HB3 GLU 53 - HA LEU 86 lone 1 92 - 1 - HB3 ARG 124 - HA ARG 103 lone 1 67 - 2 - HB3 GLU 53 - HA LEU 386 lone 1 92 - 1 - HG LEU 84 - HA ARG 103 lone 1 61 - 2 - HG LEU 84 - HA ARG 403 lone 1 61 - 2 - HB3 GLU 41 - HA ARG 403 lone 1 64 - 1 - HB3 GLU 41 - HA ARG 103 lone 1 64 - 1 - QB ARG 48 - HA ARG 403 lone 0 45 - 1 - QB ARG 48 - HA ARG 103 lone 0 45 - 1 - HB3 GLU 53 - HA ARG 403 lone 0 58 - 0 - HB3 GLU 53 - HA ARG 103 lone 0 58 - 0 - Peak 338 from c13no.peaks (0.67, 4.19, 58.51 ppm; 4.25 A): 2 out of 8 assignments used, quality = 1.00: * QD1 LEU 86 + HA LEU 86 OK 100 100 - 100 - 3.6=100 QD1 LEU 86 + HA LEU 386 OK 88 100 - 88 - 1099/3.0=16, 343/3.0=15, 825=14, 2.1/827=12...(30) QD1 LEU 86 - HA ARG 103 OK 19 69 - 28 - 825=4, 3061/4.0=3, 3.1/821=3, 2.1/827=3...(12) QD1 LEU 86 - HA ARG 403 OK 19 69 - 27 - 825=4, 2.1/827=3, 3061/4.2=2, 3.1/821=2...(11) ?HB3 LEU 73 - HA LEU 86 lone 5 90 - 5 - 1099/3.0=1, 343/2.9=1 ?HB3 LEU 73 - HA LEU 386 lone 4 90 - 5 - 1099/3.0=1 ?HB3 LEU 73 - HA ARG 403 lone 0 57 - 1 - ?HB3 LEU 73 - HA ARG 103 lone 0 57 - 1 - Peak 339 from c13no.peaks (0.89, 4.19, 58.51 ppm; 3.10 A): 3 out of 44 assignments used, quality = 0.94: * QD2 LEU 86 + HA LEU 86 OK 77 100 - 77 - 3.6=64, 2.1/830=6, 3077/3.0=5, ~1099=5...(14) QD2 LEU 86 + HA LEU 386 OK 67 100 - 67 - 827=12, 2.1/338=7, 3051/3.0=6, 3077/3.0=5...(31) QQG VAL 104 + HA ARG 103 OK 29 54 - 53 - 4.9=25, 726/3.6=6, 3543/3.0=3, 3593/5.1=3...(16) QG1 VAL 88 - HA LEU 386 OK 24 89 - 27 - 1098/3.0=2, 2768/6.5=2, 1105/3.6=2, 4.3/3088=2...(16) QG1 VAL 88 - HA LEU 86 OK 24 89 - 27 - 7.9=6, 2768/6.6=2, 1098/3.0=2, 1105/3.6=2...(13) QQG VAL 104 - HA ARG 403 OK 20 54 - 38 - 3582/3.6=4, 3593/4.9=3, 2.9/739=3, 3578=3...(18) QG2 ILE 100 - HA ARG 403 OK 17 64 - 26 - 1676/3.6=3, 1674/2.9=2, 3543/3.0=2, 1614/4.2=2...(8) QG2 ILE 100 - HA ARG 103 OK 16 64 - 25 - 1676/3.6=3, 1674/3.0=2, 3543/3.0=2, 1614/4.0=2...(8) QD1 ILE 100 - HA ARG 403 OK 14 64 - 23 - 3488/2.9=2, 2728/4.2=2, 3543/3.0=2, 726/3.6=1...(8) QD1 ILE 100 - HA ARG 103 OK 14 64 - 22 - 3488/3.0=2, 2728/4.0=2, 3543/3.0=2, 726/3.6=1...(6) QG2 VAL 77 - HA LEU 86 OK 13 100 - 13 - 1736=2, 4.0/3087=1, 4.0/300=1 QG1 VAL 77 - HA LEU 86 OK 12 95 - 13 - 2.1/1736=2, 4.0/3087=1, 4.0/300=1 QG2 VAL 77 - HA LEU 386 OK 12 100 - 12 - 1736=2, 4.0/3087=1, 4.0/300=1 QG1 VAL 77 - HA LEU 386 OK 11 95 - 12 - 2.1/1736=1, 4.0/3087=1, 4.0/300=1 QD2 LEU 86 - HA ARG 103 OK 11 69 - 16 - 827=3, 2.1/825=2, 3.1/821=1, 3.1/340=1 QD2 LEU 86 - HA ARG 403 OK 11 69 - 16 - 827=3, 2.1/825=2, 3.1/821=1, 3.1/340=1 QG2 ILE 100 - HA LEU 86 lone 9 97 - 9 - 1610/7.9=1 QG2 ILE 100 - HA LEU 386 lone 8 97 - 9 - 1610/7.8=1 QD1 LEU 122 - HA ARG 403 poor 7 49 - 15 - 4007/4.2=2, 3994/2.9=2, 2.1/4004=2, 2.1/827=1...(6) QD1 LEU 122 - HA ARG 103 poor 7 49 - 15 - 4007/4.0=2, 3994/3.0=2, 2.1/4004=2, 2.1/827=1...(6) QD1 ILE 100 - HA LEU 86 lone 7 97 - 7 - QD1 ILE 100 - HA LEU 386 lone 7 97 - 7 - QD2 LEU 122 - HA ARG 403 poor 6 47 - 14 - 2.1/4004=2, 827=2, ~3994=2, 4008/4.2=1 QD2 LEU 122 - HA ARG 103 poor 6 47 - 14 - 2.1/4004=2, 827=2, ~3994=2, 4008/4.0=1 QQG VAL 104 - HA LEU 86 lone 6 87 - 7 - QQG VAL 104 - HA LEU 386 lone 6 87 - 7 - QD2 LEU 118 - HA LEU 386 lone 6 71 - 8 - 887=1, 2.1/886=1 QD2 LEU 118 - HA LEU 86 lone 6 71 - 8 - 887=1, 2.1/886=1 QD2 LEU 118 - HA ARG 403 poor 5 42 - 13 - 887=2, 2.1/886=1, 2.1/888=1, 3.1/537=1 QD2 LEU 118 - HA ARG 103 poor 5 42 - 12 - 887=2, 2.1/886=1, 2.1/888=1, 3.1/537=1 QG2 VAL 77 - HA ARG 103 lone 4 68 - 6 - QG2 VAL 77 - HA ARG 403 lone 4 68 - 6 - ?HB3 LEU 73 - HA LEU 86 lone 3 100 - 3 - ?HB3 LEU 73 - HA LEU 386 lone 3 100 - 3 - QG1 VAL 77 - HA ARG 103 lone 3 61 - 5 - QG1 VAL 77 - HA ARG 403 lone 3 61 - 5 - ?HB3 LEU 73 - HA ARG 403 lone 3 68 - 4 - ?HB3 LEU 73 - HA ARG 103 lone 3 68 - 4 - QD1 LEU 122 - HA LEU 86 lone 3 81 - 3 - QG1 VAL 88 - HA ARG 403 lone 3 55 - 5 - QG1 VAL 88 - HA ARG 103 lone 3 55 - 5 - QD1 LEU 122 - HA LEU 386 lone 2 81 - 3 - QD2 LEU 122 - HA LEU 86 lone 2 78 - 3 - QD2 LEU 122 - HA LEU 386 lone 2 78 - 3 - Peak 340 from c13no.peaks (4.19, 1.76, 41.68 ppm; 4.19 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 86 + HB2 LEU 86 OK 100 100 - 100 - 2.9=100 HA LEU 86 + HB2 LEU 386 OK 92 100 - 92 - 3.6/343=13, 2.9/3070=13, 821/1.8=12, 3.6/3084=12...(42) HA ARG 103 - HB2 LEU 86 OK 24 99 - 25 - 3557/1.8=4, 825/3.1=3, 827/3.1=2, 378/3.2=2...(10) HA ARG 103 - HB2 LEU 386 OK 23 99 - 23 - 3557/1.8=3, 825/3.1=2, 827/3.1=2, 378/3.8=2...(7) HA GLU 76 - HB2 LEU 86 OK 16 100 - 16 - 821/1.8=2, 378/3.2=1, 825/3.1=1, 827/3.1=1 HA GLU 76 - HB2 LEU 386 OK 15 100 - 15 - 821/1.8=1, 825/3.1=1, 378/3.8=1, 827/3.1=1 HA LEU 118 - HB2 LEU 86 OK 11 100 - 11 - 821/1.8=1, 378/3.2=1 HA LEU 118 - HB2 LEU 386 OK 11 100 - 11 - 821/1.8=1 HA GLU 67 - HB2 LEU 386 poor 9 78 - 12 - ~954=1, 821/1.8=1, ~3072=1, 3.0/3074=1 HA GLU 67 - HB2 LEU 86 poor 9 78 - 11 - ~954=1, 821/1.8=1, ~3072=1, 3.0/3074=1 HA2 GLY 39 - HB2 LEU 86 lone 3 81 - 4 - HA2 GLY 39 - HB2 LEU 386 lone 3 81 - 3 - HA3 GLY 57 - HB2 LEU 86 lone 2 87 - 2 - HA3 GLY 57 - HB2 LEU 386 lone 2 87 - 2 - HA PRO 98 - HB2 LEU 386 lone 2 60 - 3 - HA PRO 98 - HB2 LEU 86 lone 2 60 - 3 - Peak 341 from c13no.peaks (1.76, 1.76, 41.68 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 Peak 342 from c13no.peaks (1.81, 1.76, 41.68 ppm; 2.76 A): 2 out of 24 assignments used, quality = 0.96: * HG LEU 86 + HB2 LEU 86 OK 88 100 - 88 - 2.9=83, 2.1/3055=6, 830/2.9=4, 3076/4.1=3...(12) HG LEU 86 + HB2 LEU 386 OK 63 100 - 63 - 2.1/343=8, 2.9/3070=6, 829/3.1=5, ~3047=5...(30) HG LEU 87 - HB2 LEU 386 OK 33 100 - 33 - 3100/4.2=5, 2.1/3114=3, 2.1/3117=3, 5.2/3084=3...(15) HG LEU 87 - HB2 LEU 86 OK 30 100 - 30 - 3100/4.1=5, 2.1/3114=3, 2.1/3117=3, 3099/3.2=3...(14) HG LEU 84 - HB2 LEU 86 OK 27 95 - 29 - ~2999=3, 2.1/2994=3, 321/7.5=2, ~3023=2...(15) HG LEU 84 - HB2 LEU 386 OK 24 95 - 25 - ~2999=4, 2.1/2994=3, ~3008=2, 321/8.5=2...(10) HG3 PRO 112 - HB2 LEU 386 poor 10 90 - 11 - ~3787=1, 3779/1.8=1 HG3 PRO 112 - HB2 LEU 86 poor 9 90 - 10 - ~3787=1, 3779/1.8=1 HG2 ARG 103 - HB2 LEU 86 lone 6 65 - 10 - HG2 ARG 103 - HB2 LEU 386 lone 6 65 - 9 - HB ILE 100 - HB2 LEU 386 lone 6 98 - 6 - HB ILE 100 - HB2 LEU 86 lone 5 98 - 5 - HB3 ARG 74 - HB2 LEU 386 lone 5 99 - 5 - HB3 ARG 74 - HB2 LEU 86 lone 5 99 - 5 - HG2 ARG 123 - HB2 LEU 86 lone 4 90 - 5 - HG2 ARG 123 - HB2 LEU 386 lone 4 90 - 4 - HB3 GLU 41 - HB2 LEU 86 lone 2 97 - 2 - HB3 GLU 41 - HB2 LEU 386 lone 2 97 - 2 - HB3 GLU 53 - HB2 LEU 86 lone 1 92 - 1 - HB3 GLU 53 - HB2 LEU 386 lone 1 92 - 1 - HB3 ARG 124 - HB2 LEU 386 lone 1 99 - 1 - HB3 ARG 124 - HB2 LEU 86 lone 1 99 - 1 - QB ARG 48 - HB2 LEU 86 lone 1 76 - 1 - QB ARG 48 - HB2 LEU 386 lone 1 76 - 1 - Peak 343 from c13no.peaks (0.67, 1.76, 41.68 ppm; 3.84 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 86 + HB2 LEU 86 OK 100 100 - 100 - 3.1=100 QD1 LEU 86 + HB2 LEU 386 OK 88 100 - 88 - 3053/1.8=13, 1099/3.8=11, 829/3.0=11, 3.1/3070=11...(40) ?HB3 LEU 73 - HB2 LEU 86 lone 4 90 - 4 - 1099/3.2=1 ?HB3 LEU 73 - HB2 LEU 386 lone 4 90 - 4 - 1099/3.8=1 Peak 344 from c13no.peaks (0.89, 1.76, 41.68 ppm; 3.69 A): 2 out of 22 assignments used, quality = 1.00: * QD2 LEU 86 + HB2 LEU 86 OK 100 100 - 100 - 3.1=100 QD2 LEU 86 + HB2 LEU 386 OK 85 100 - 85 - 2.1/343=15, 3051/1.8=11, 3.1/3070=10, ~3047=10...(39) QG1 VAL 88 - HB2 LEU 86 OK 31 89 - 35 - 8.1=9, 2768/6.8=4, 3048/1.8=3, 1098/3.2=3...(12) QG1 VAL 88 - HB2 LEU 386 OK 29 89 - 32 - 6.5/3084=4, 3048/1.8=3, 1098/3.8=3, 1105/4.2=3...(15) QG2 VAL 77 - HB2 LEU 86 OK 19 100 - 19 - 1736/2.9=2, 1730=2, 3048/1.8=1, ~1093=1...(6) QG1 VAL 77 - HB2 LEU 86 OK 17 95 - 18 - 2.1/1730=1, ~1093=1, 3048/1.8=1, ~1736=1...(6) QG2 VAL 77 - HB2 LEU 386 OK 16 100 - 16 - 1736/3.0=2, 1730=2, 3048/1.8=1, 2.1/2775=1 QG1 VAL 77 - HB2 LEU 386 OK 15 95 - 16 - 2.1/1730=1, ~1736=1, 3048/1.8=1, 2.1/2775=1 QG2 ILE 100 - HB2 LEU 386 OK 13 97 - 13 - 1610/8.5=2, 3048/1.8=1 QG2 ILE 100 - HB2 LEU 86 OK 13 97 - 13 - 1610/8.1=2, 3048/1.8=1 QD1 ILE 100 - HB2 LEU 386 OK 10 97 - 11 - 2724/6.5=1, 3048/1.8=1 QD1 ILE 100 - HB2 LEU 86 OK 10 97 - 11 - 2724/6.6=1, 3048/1.8=1 QQG VAL 104 - HB2 LEU 86 lone 6 87 - 7 - 4.9/340=1 QD2 LEU 118 - HB2 LEU 86 lone 6 71 - 8 - 887/2.9=1 QD2 LEU 118 - HB2 LEU 386 lone 6 71 - 8 - 887/3.0=1 QQG VAL 104 - HB2 LEU 386 lone 6 87 - 6 - 4.9/340=1 ?HB3 LEU 73 - HB2 LEU 86 lone 4 100 - 4 - ?HB3 LEU 73 - HB2 LEU 386 lone 4 100 - 4 - QD1 LEU 122 - HB2 LEU 86 lone 3 81 - 4 - QD2 LEU 122 - HB2 LEU 86 lone 3 78 - 4 - QD1 LEU 122 - HB2 LEU 386 lone 3 81 - 4 - QD2 LEU 122 - HB2 LEU 386 lone 3 78 - 4 - 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): 4 out of 16 assignments used, quality = 1.00: * HB2 LEU 87 + HA LEU 87 OK 100 100 - 100 - 3.0=100 HB2 LEU 87 + HA LEU 387 OK 97 100 - 97 - 3106/3.0=20, 3.1/847=19, 350=19, 1.8/835=18...(38) HB VAL 88 + HA LEU 87 OK 85 100 - 85 - 6.0=57, 3160/3.6=19, ~1107=11, ~376=9...(21) HB VAL 88 + HA LEU 387 OK 80 100 - 80 - 3160/3.6=15, 4.0/371=13, ~1107=12, ~376=10...(26) HG2 GLU 41 - HA LEU 87 OK 12 97 - 13 - HG2 GLU 41 - HA LEU 387 OK 12 97 - 12 - HB2 PRO 126 - HA LEU 387 OK 11 92 - 12 - 3160/3.6=2, 360/5.7=2, 356/5.4=1, 3143/5.7=1 HB2 PRO 126 - HA LEU 87 OK 11 92 - 11 - 3160/3.6=2, 360/5.7=2, 356/5.4=1, 3143/5.7=1 QG GLU 99 - HA LEU 387 lone 6 97 - 6 - QG GLU 99 - HA LEU 87 lone 6 97 - 6 - QB GLN 107 - HA LEU 87 lone 3 63 - 4 - QB GLN 107 - HA LEU 387 lone 3 63 - 4 - QG GLU 125 - HA LEU 387 lone 2 76 - 3 - QG GLU 125 - HA LEU 87 lone 2 76 - 3 - HG3 GLU 60 - HA LEU 87 lone 1 65 - 2 - HG3 GLU 60 - HA LEU 387 lone 1 65 - 2 - Peak 347 from c13no.peaks (1.81, 4.50, 57.82 ppm; 3.51 A): 3 out of 26 assignments used, quality = 0.98: * HG LEU 87 + HA LEU 87 OK 81 100 - 81 - 4.3=56, 2.1/847=16, 3100/3.0=11, 3102/3.6=7...(17) HG LEU 87 + HA LEU 387 OK 80 100 - 80 - 2.1/847=16, 3100/3.0=12, 2.1/843=9, 3.0/838=8...(29) HG LEU 86 + HA LEU 387 OK 51 100 - 51 - 3076/3.0=8, 5.4/374=5, ~3082=5, ~3084=4...(25) HG LEU 86 - HA LEU 87 OK 42 100 - 42 - 7.0=13, 3076/3.0=8, 5.0/377=4, 342/5.4=4...(14) HG LEU 84 - HA LEU 387 OK 26 97 - 27 - ~3011=5, ~3001=3, 2992/3.9=3, 2.1/348=3...(11) HG LEU 84 - HA LEU 87 OK 26 97 - 27 - ~3011=5, ~3001=3, 2992/3.9=3, 2.1/348=3...(12) HG3 PRO 112 - HA LEU 87 OK 15 95 - 16 - 3778/5.7=4, 3776/3.9=2, 3814/3.6=2, 3777/5.7=1...(6) HG3 PRO 112 - HA LEU 387 OK 15 95 - 16 - 3778/5.7=4, 3776/3.9=2, 3814/3.6=2, 3777/5.7=1...(6) HB3 ARG 74 - HA LEU 387 lone 10 97 - 10 - ~2668=2, ~2658=1 HB3 ARG 74 - HA LEU 87 lone 9 97 - 10 - ~2668=2, ~2658=1 HB ILE 100 - HA LEU 87 lone 9 99 - 9 - 3457/3.0=1 HB ILE 100 - HA LEU 387 lone 9 99 - 9 - 3457/3.0=1 HB3 GLU 41 - HA LEU 87 lone 7 95 - 7 - HB3 GLU 41 - HA LEU 387 lone 7 95 - 7 - HG2 GLN 91 - HA LEU 387 lone 5 60 - 8 - 7.1/3204=2, 7.8/407=2, 2.5/838=1 HG2 GLN 91 - HA LEU 87 lone 4 60 - 7 - 7.8/407=1, 2.5/838=1, 7.1/3204=1 HG2 ARG 103 - HA LEU 87 lone 3 73 - 5 - HG2 ARG 103 - HA LEU 387 lone 3 73 - 4 - HG2 ARG 123 - HA LEU 87 lone 3 95 - 3 - HG2 ARG 123 - HA LEU 387 lone 3 95 - 3 - HB3 ARG 124 - HA LEU 387 lone 1 97 - 1 - HB3 ARG 124 - HA LEU 87 lone 1 97 - 1 - QB ARG 48 - HA LEU 87 lone 1 68 - 2 - QB ARG 48 - HA LEU 387 lone 1 68 - 2 - HB3 GLU 53 - HA LEU 87 lone 1 87 - 1 - HB3 GLU 53 - HA LEU 387 lone 1 87 - 1 - Peak 348 from c13no.peaks (0.74, 4.50, 57.82 ppm; 3.81 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HA LEU 87 OK 97 100 - 97 - 3.9=91, 2.1/847=18, 3096/3.0=13, 3098/3.6=10...(18) QD1 LEU 87 + HA LEU 387 OK 86 100 - 86 - 2.1/847=17, 3096/3.0=14, 843=12, 3098/3.6=10...(28) QD2 LEU 89 - HA LEU 387 OK 40 100 - 40 - 4.8/407=5, ~3129=5, 1104/3.0=3, 1123/3.6=3...(18) QD2 LEU 89 - HA LEU 87 OK 39 100 - 39 - 8.4=9, 4.8/407=5, ~3129=4, 1123/3.6=3...(16) QD1 LEU 84 - HA LEU 387 OK 39 100 - 39 - ~3011=7, ~3001=4, 1104/3.0=4, 3023/6.2=4...(15) QD1 LEU 84 - HA LEU 87 OK 38 100 - 38 - ~3011=7, ~3001=4, 3023/6.0=4, 1104/3.0=4...(14) QD1 LEU 65 - HA LEU 87 OK 15 93 - 16 - 2362/3.9=2, 837/3.0=1, 353/3.0=1, 2.1/349=1 QD1 LEU 65 - HA LEU 387 OK 15 93 - 16 - 2362/3.9=2, 837/3.0=1, 353/3.0=1, 2.1/349=1 QD2 LEU 45 - HA LEU 387 OK 12 97 - 12 - 1104/3.0=1, ~1869=1, 4.5/130=1 QD2 LEU 45 - HA LEU 87 OK 12 97 - 12 - 1104/3.0=1, ~1869=1, 4.5/130=1 ?HB3 LEU 73 - HA LEU 387 lone 9 95 - 9 - ?HB3 LEU 73 - HA LEU 87 lone 8 95 - 9 - Peak 349 from c13no.peaks (1.00, 4.50, 57.82 ppm; 3.99 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 87 + HA LEU 87 OK 100 100 - 100 - 3.9=100 QD2 LEU 87 + HA LEU 387 OK 89 100 - 89 - 847=21, 3091/3.0=17, 2.1/843=12, 3093/3.6=11...(32) ?HB3 LEU 73 - HA LEU 87 OK 21 100 - 21 - 1106/3.0=4, 1933/3.9=4, 354/3.0=3, 3127/4.3=2 ?HB3 LEU 73 - HA LEU 387 OK 20 100 - 20 - 1106/3.0=4, 1933/3.9=4, 354/3.0=3, 3127/4.3=3 HG LEU 65 - HA LEU 87 OK 10 76 - 14 - 354/3.0=2, 2.1/348=1, 2363/3.9=1, 1106/3.0=1 HG LEU 65 - HA LEU 387 OK 10 76 - 13 - 354/3.0=2, 2.1/348=1, 2363/3.9=1, 1106/3.0=1 QG2 VAL 119 - HA LEU 387 lone 4 89 - 4 - QG2 VAL 119 - HA LEU 87 lone 4 89 - 4 - Peak 350 from c13no.peaks (4.50, 2.33, 42.26 ppm; 4.48 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 87 + HB2 LEU 87 OK 100 100 - 100 - 3.0=100 HA LEU 87 + HB2 LEU 387 OK 94 100 - 94 - 847/3.1=17, 3.0/3106=17, 838/1.8=16, 3.6/3107=14...(39) HA ALA 95 - HB2 LEU 387 OK 20 100 - 20 - 835/1.8=3, 843/3.1=2, 847/3.1=2, 840/3.0=2...(7) HA ALA 95 - HB2 LEU 87 OK 19 100 - 19 - 835/1.8=3, 843/3.1=2, 847/3.1=2, 840/3.0=2...(7) HA GLU 41 - HB2 LEU 387 poor 7 60 - 12 - 3.0/26=1, 3.0/30=1, 22=1, 835/1.8=1 HA GLU 41 - HB2 LEU 87 poor 7 60 - 12 - 3.0/30=1, 3.0/26=1, 22=1, 835/1.8=1 HA PRO 38 - HB2 LEU 387 lone 3 68 - 4 - HA PRO 38 - HB2 LEU 87 lone 3 68 - 4 - 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): 4 out of 26 assignments used, quality = 1.00: * HG LEU 87 + HB2 LEU 87 OK 100 100 - 100 - 3.0=100 HG LEU 87 + HB2 LEU 387 OK 83 100 - 83 - 2.1/3122=11, 3100/4.0=11, 2.1/354=11, 3127/3.1=9...(33) HG LEU 86 + HB2 LEU 387 OK 51 100 - 51 - 3076/4.0=7, 5.4/3106=6, 2.1/3052=5, 5.0/1092=5...(26) HG LEU 86 + HB2 LEU 87 OK 48 100 - 48 - 7.6=12, 3076/4.0=7, 2.1/3052=5, 5.0/1092=4...(19) HG LEU 84 - HB2 LEU 387 OK 41 97 - 42 - 2.5/3001=6, 5.2/1084=4, 2992/3.1=4, 3.7/3131=4...(18) HG LEU 84 - HB2 LEU 87 OK 40 97 - 41 - 2.5/3001=6, 2992/3.1=4, 3.7/3131=4, 5.2/1084=4...(19) HG3 PRO 112 - HB2 LEU 387 OK 22 95 - 24 - 3778/6.4=4, 3776/3.1=3, 3814/4.6=2, 3777/6.4=1...(10) HG3 PRO 112 - HB2 LEU 87 OK 22 95 - 23 - 3778/6.9=3, 3776/3.1=3, 3814/4.4=2, ~3795=1...(10) HB ILE 100 - HB2 LEU 387 OK 16 99 - 16 - 2.1/1613=2, 3457=2, 2.9/3477=2, 2.9/3475=1 HB ILE 100 - HB2 LEU 87 OK 16 99 - 16 - 2.1/1613=2, 3457=2, 2.9/3477=2, 2.9/3475=1 HB3 ARG 74 - HB2 LEU 387 OK 15 97 - 16 - 3.2/2658=3, 2.5/2657=2, 7.0/3130=2, 30=2 HB3 ARG 74 - HB2 LEU 87 OK 15 97 - 15 - 3.2/2658=2, 2.5/2657=2, 7.0/3130=2, 30=2 HB3 GLU 41 - HB2 LEU 87 OK 11 95 - 11 - 30=1, 1.8/26=1 HB3 GLU 41 - HB2 LEU 387 OK 10 95 - 11 - 30=1, 1.8/26=1 HG2 GLN 91 - HB2 LEU 387 lone 6 60 - 9 - 4.9/1165=2, ~3211=1, 3212/1.8=1 HG2 GLN 91 - HB2 LEU 87 lone 5 60 - 9 - 4.9/1165=2, ~3211=1 HG2 ARG 103 - HB2 LEU 87 lone 4 73 - 6 - HG2 ARG 123 - HB2 LEU 87 lone 4 95 - 4 - HG2 ARG 103 - HB2 LEU 387 lone 4 73 - 5 - HG2 ARG 123 - HB2 LEU 387 lone 4 95 - 4 - HB3 ARG 124 - HB2 LEU 387 lone 3 97 - 3 - HB3 ARG 124 - HB2 LEU 87 lone 3 97 - 2 - QB ARG 48 - HB2 LEU 387 lone 2 68 - 3 - QB ARG 48 - HB2 LEU 87 lone 2 68 - 3 - HB3 GLU 53 - HB2 LEU 87 lone 1 87 - 1 - HB3 GLU 53 - HB2 LEU 387 lone 1 87 - 1 - Peak 353 from c13no.peaks (0.74, 2.33, 42.26 ppm; 3.54 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HB2 LEU 87 OK 100 100 - 100 - 3.1=100 QD1 LEU 87 + HB2 LEU 387 OK 83 100 - 83 - 3122=14, 2.1/3113=10, 3116/3.1=9, 3096/4.0=9...(35) QD1 LEU 84 - HB2 LEU 387 OK 44 100 - 44 - 2.3/3001=6, 5.1/1084=4, 3126/3.0=4, 837/1.8=4...(20) QD1 LEU 84 - HB2 LEU 87 OK 42 100 - 42 - 2.3/3001=6, 837/1.8=3, 5.1/1084=3, 3126/3.0=3...(19) QD2 LEU 89 - HB2 LEU 387 OK 38 100 - 38 - 2.1/3129=10, 837/1.8=3, 7.4/3107=3, 3109/3.1=2...(17) QD2 LEU 89 - HB2 LEU 87 OK 35 100 - 35 - 2.1/3129=7, 8.6=7, 7.4/3107=3, 837/1.8=3...(12) QD1 LEU 65 - HB2 LEU 387 OK 19 93 - 20 - 2362/3.1=2, 837/1.8=2, 2.1/354=2, 3126/3.0=1 QD1 LEU 65 - HB2 LEU 87 OK 18 93 - 20 - 2362/3.1=2, 837/1.8=2, 2.1/354=2, 3126/3.0=1 QD2 LEU 45 - HB2 LEU 387 OK 11 97 - 11 - QD2 LEU 45 - HB2 LEU 87 OK 10 97 - 10 - ?HB3 LEU 73 - HB2 LEU 387 lone 9 95 - 9 - ?HB3 LEU 73 - HB2 LEU 87 lone 8 95 - 9 - Peak 354 from c13no.peaks (1.00, 2.33, 42.26 ppm; 3.99 A): 2 out of 8 assignments used, quality = 1.00: * QD2 LEU 87 + HB2 LEU 87 OK 100 100 - 100 - 3.1=100 QD2 LEU 87 + HB2 LEU 387 OK 89 100 - 89 - 847/3.0=15, 3113=14, 3091/4.0=13, 2.1/3122=12...(38) ?HB3 LEU 73 - HB2 LEU 387 OK 20 100 - 20 - 1933/3.1=4, 1106/4.0=4, 349/3.0=3, 3127/3.0=3 ?HB3 LEU 73 - HB2 LEU 87 OK 19 100 - 20 - 1933/3.1=4, 1106/4.0=3, 349/3.0=3, 3127/3.0=3 HG LEU 65 - HB2 LEU 387 OK 15 76 - 19 - 2.1/353=2, 3116/3.1=2, 3127/3.0=1, ~837=1...(8) HG LEU 65 - HB2 LEU 87 OK 15 76 - 19 - 2.1/353=2, 3116/3.1=2, 3127/3.0=1, 349/3.0=1...(8) QG2 VAL 119 - HB2 LEU 87 lone 4 89 - 4 - QG2 VAL 119 - HB2 LEU 387 lone 4 89 - 4 - 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): 4 out of 14 assignments used, quality = 1.00: * HB VAL 88 + HA VAL 88 OK 100 100 - 100 - 3.0=100 HB VAL 88 + HA VAL 388 OK 89 100 - 89 - 2.1/676=17, 2.1/677=14, 3160/3.0=13, 4.0/3157=12...(34) HB2 LEU 87 + HA VAL 388 OK 77 100 - 78 - 3107/3.0=14, 4.0/376=11, 4.4/3157=10, ~3104=9...(32) HB2 LEU 87 + HA VAL 88 OK 73 100 - 74 - 6.1=32, 3107/3.0=15, 4.0/376=10, ~3093=7...(23) HB2 PRO 126 - HA VAL 388 OK 24 97 - 24 - 1.8/4078=3, 358=3, 360/3.2=3, 2.3/1057=2...(10) HB2 PRO 126 - HA VAL 88 OK 23 97 - 24 - 1.8/4078=3, 358=3, 360/3.2=2, 2.3/1057=2...(8) QG GLU 99 - HA VAL 388 lone 8 92 - 8 - QG GLU 99 - HA VAL 88 lone 7 92 - 8 - HG2 GLU 41 - HA VAL 388 lone 5 99 - 5 - HG2 GLU 41 - HA VAL 88 lone 5 99 - 5 - QG GLU 125 - HA VAL 388 lone 5 85 - 6 - 6.1/1057=1 QG GLU 125 - HA VAL 88 lone 5 85 - 5 - 6.1/1057=1 QB GLN 107 - HA VAL 388 lone 3 73 - 5 - QB GLN 107 - HA VAL 88 lone 3 73 - 4 - Peak 357 from c13no.peaks (1.11, 3.72, 67.96 ppm; 3.44 A): 2 out of 6 assignments used, quality = 1.00: * QG2 VAL 88 + HA VAL 88 OK 100 100 - 100 - 3.2=100 QG2 VAL 88 + HA VAL 388 OK 80 100 - 80 - 676=19, 3161/3.0=13, 2.1/677=11, 3136/3.2=9...(35) ?HB3 LEU 73 - HA VAL 388 lone 8 99 - 8 - 1121/3.0=2, 3136/3.2=1, 360/3.0=1 ?HB3 LEU 73 - HA VAL 88 lone 8 99 - 7 - 1121/3.0=2, 3136/3.2=1, 360/3.0=1 QG1 VAL 119 - HA VAL 388 lone 7 87 - 8 - QG1 VAL 119 - HA VAL 88 lone 7 87 - 8 - Peak 358 from c13no.peaks (3.72, 2.32, 32.08 ppm; 4.02 A): 4 out of 12 assignments used, quality = 1.00: * HA VAL 88 + HB VAL 88 OK 100 100 - 100 - 3.0=100 HA VAL 88 + HB VAL 388 OK 88 100 - 88 - 676/2.1=17, 677/2.1=14, 3.0/3160=13, 3157/4.0=11...(35) HD3 PRO 126 + HB2 PRO 126 OK 80 80 - 100 - 3.0=100 HD3 PRO 126 + HB2 PRO 426 OK 50 80 - 63 - 4078/1.8=8, 4079/2.3=7, 3.6/580=6, 3.0/1061=5...(26) HA VAL 88 - HB2 PRO 426 OK 21 94 - 22 - 4078/1.8=3, 356=3, 3.2/360=2, 3.0/3160=2...(7) HA VAL 88 - HB2 PRO 126 OK 21 94 - 22 - 4078/1.8=3, 356=2, 3.2/360=2, 3.0/3160=2...(6) HD3 PRO 126 - HB VAL 388 OK 18 90 - 19 - 676/2.1=2, 677/2.1=2, 3.6/580=2, 3.0/1061=1...(9) HD3 PRO 126 - HB VAL 88 OK 17 90 - 19 - 676/2.1=2, 677/2.1=2, 3.6/580=2, 3.0/1061=1...(9) HD3 PRO 40 - HB VAL 388 lone 4 85 - 4 - HD3 PRO 40 - HB VAL 88 lone 4 85 - 4 - HD3 PRO 40 - HB2 PRO 426 lone 3 75 - 4 - 5.6/3152=1 HD3 PRO 40 - HB2 PRO 126 lone 3 75 - 4 - 5.6/3152=1 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): 2 out of 12 assignments used, quality = 1.00: * QG2 VAL 88 + HB VAL 88 OK 100 100 - 100 - 2.1=100 QG2 VAL 88 + HB VAL 388 OK 73 100 - 73 - 3136/2.1=12, 676/3.0=11, 3142=11, 3161/4.0=10...(24) QG2 VAL 88 - HB2 PRO 426 OK 17 94 - 18 - 3142=2, 2.1/3143=2, 676/3.0=1, 3.2/356=1...(8) QG2 VAL 88 - HB2 PRO 126 OK 17 94 - 18 - 3142=2, 2.1/3143=1, 676/3.0=1, 3.2/356=1...(7) ?HB3 LEU 73 - HB VAL 388 lone 7 99 - 7 - 3136/2.1=2, 357/3.0=2, 1121/4.0=1 ?HB3 LEU 73 - HB VAL 88 lone 7 99 - 7 - 3136/2.1=2, 357/3.0=1, 1121/4.0=1 QG1 VAL 119 - HB VAL 388 lone 7 87 - 8 - 3136/2.1=1 QG1 VAL 119 - HB VAL 88 lone 6 87 - 7 - 3136/2.1=1 QG1 VAL 119 - HB2 PRO 126 lone 1 77 - 2 - QG1 VAL 119 - HB2 PRO 426 lone 1 77 - 2 - ?HB3 LEU 73 - HB2 PRO 426 lone 1 91 - 1 - ?HB3 LEU 73 - HB2 PRO 126 lone 1 91 - 1 - Peak 361 from c13no.peaks (3.94, 3.94, 59.00 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HA LEU 89 + HA LEU 89 OK 100 100 - 100 HA GLN 82 + HA GLN 82 OK 67 67 - 100 Peak 362 from c13no.peaks (2.27, 3.94, 59.00 ppm; 3.54 A): 2 out of 48 assignments used, quality = 1.00: * HB2 LEU 89 + HA LEU 89 OK 100 100 - 100 - 2.9=100 HB2 LEU 89 + HA LEU 389 OK 70 100 - 70 - 3.1/364=7, 1.8/866=6, 3.1/856=6, 369/3.7=6...(37) HB VAL 119 - HA LEU 389 OK 13 100 - 13 - 3960=2, 2.1/3959=1, 4.0/584=1 HB VAL 119 - HA LEU 89 OK 13 100 - 12 - 3960=2, 2.1/3959=1, 4.0/584=1 HB2 GLN 64 - HA LEU 389 OK 11 89 - 12 - 1144/3.6=2, 4.6/206=1, 3171/3.0=1 HB2 GLN 64 - HA LEU 89 OK 11 89 - 12 - 1144/3.6=2, 4.6/206=1 HB2 PRO 38 - HA LEU 389 OK 10 100 - 10 - 8=2, 2.3/4=1 HB2 PRO 38 - HA LEU 89 lone 10 100 - 10 - 8=2, 2.3/4=1 HG3 GLU 85 - HA GLN 82 poor 9 80 - 11 - 5.0/385=3, ~1057=2, 3037/2.9=2, 5.1/381=1 HG3 GLU 85 - HA GLN 382 poor 9 80 - 11 - 5.0/385=3, ~1057=2, 3037/2.9=2, 5.1/381=1 HG2 PRO 58 - HA LEU 389 lone 9 100 - 8 - 2.3/2136=1 HG2 PRO 58 - HA LEU 89 lone 8 100 - 8 - 2.3/2136=1 HG3 GLU 85 - HA LEU 389 lone 8 99 - 9 - 5.0/385=2, 5.1/381=1 HG3 GLU 85 - HA LEU 89 lone 8 99 - 8 - 5.0/385=2, 5.1/381=2 HG3 GLU 114 - HA GLN 382 lone 7 82 - 9 - ~1057=3, 3864/2.9=2, ~3869=2 HG3 GLU 114 - HA GLN 82 lone 7 82 - 8 - ~1057=3, 3864/2.9=2, ~3869=1 HG3 GLU 114 - HA LEU 389 lone 6 100 - 6 - HG3 GLU 114 - HA LEU 89 lone 6 100 - 6 - HG3 GLU 67 - HA LEU 389 lone 6 96 - 6 - HG3 GLU 67 - HA LEU 89 lone 6 96 - 6 - HB2 LEU 89 - HA GLN 382 lone 3 83 - 4 - HG2 PRO 40 - HA LEU 389 lone 3 100 - 3 - HB2 LEU 89 - HA GLN 82 lone 3 83 - 4 - HG2 PRO 40 - HA LEU 89 lone 3 100 - 3 - HG3 GLU 67 - HA GLN 382 lone 2 75 - 3 - ~1057=1 HG3 GLU 67 - HA GLN 82 lone 2 75 - 3 - ~1057=1 HG2 PRO 97 - HA LEU 389 lone 2 87 - 2 - HG2 PRO 97 - HA LEU 89 lone 2 87 - 2 - HG2 PRO 40 - HA GLN 382 lone 1 83 - 2 - ~1055=1 HG2 PRO 40 - HA GLN 82 lone 1 83 - 2 - ~1055=1 HB VAL 119 - HA GLN 382 lone 1 82 - 2 - HB VAL 119 - HA GLN 82 lone 1 82 - 2 - HG3 GLU 76 - HA LEU 389 lone 1 87 - 2 - HG3 GLU 76 - HA LEU 89 lone 1 87 - 1 - QG GLU 54 - HA LEU 389 lone 1 100 - 1 - QG GLU 54 - HA LEU 89 lone 1 100 - 1 - HB2 GLN 64 - HA GLN 382 lone 1 67 - 2 - HB2 GLN 64 - HA GLN 82 lone 1 67 - 2 - HG2 PRO 58 - HA GLN 382 lone 1 81 - 1 - HG2 PRO 58 - HA GLN 82 lone 1 81 - 1 - QG GLU 54 - HA GLN 382 lone 1 82 - 1 - QG GLU 54 - HA GLN 82 lone 1 82 - 1 - HB2 PRO 38 - HA GLN 382 lone 1 83 - 1 - HB2 PRO 38 - HA GLN 82 lone 1 83 - 1 - HG3 GLU 76 - HA GLN 382 lone 1 66 - 1 - HG3 GLU 76 - HA GLN 82 lone 1 66 - 1 - HG2 PRO 97 - HA GLN 382 lone 0 66 - 1 - HG2 PRO 97 - HA GLN 82 lone 0 66 - 1 - Peak 363 from c13no.peaks (1.73, 3.94, 59.00 ppm; 3.85 A): 2 out of 48 assignments used, quality = 1.00: * HG LEU 89 + HA LEU 89 OK 100 100 - 100 - 3.7=100 HG LEU 89 + HA LEU 389 OK 75 100 - 75 - 2.1/364=11, 2.1/856=8, 1145/3.6=8, 3181/3.7=7...(32) HB2 LEU 62 - HA LEU 389 OK 20 81 - 24 - 3.1/3177=3, 1.8/866=2, ~1133=2, ~2297=2...(12) HB2 LEU 62 - HA LEU 89 OK 19 81 - 24 - 3.1/3177=3, 1.8/866=2, ~1133=2, ~2297=2...(12) QB LEU 84 - HA LEU 389 OK 19 73 - 25 - 4.0/385=3, 3015/6.4=3, 2999/3.0=3, 3011/8.9=2...(10) QD LYS 80 - HA GLN 382 OK 17 77 - 23 - 2896/6.3=4, ~1054=4, ~1061=3, ~1060=2...(11) HB2 LEU 45 - HA LEU 389 OK 17 73 - 24 - 3.1/364=3, 368/3.0=2, 3.1/856=2, 3170/3.0=2...(7) QB LEU 84 - HA LEU 89 OK 17 73 - 24 - 3015/5.9=4, 4.0/385=3, 2999/2.9=3, 368/2.9=1...(8) QB LEU 84 - HA GLN 82 OK 17 54 - 32 - 8.2=10, 3014/3.6=6, 4.0/385=5, 3013/7.0=3...(10) HB2 LEU 45 - HA LEU 89 OK 17 73 - 23 - 3.1/364=3, 368/2.9=2, 3.1/856=2, 3170/2.9=2...(7) QB LEU 84 - HA GLN 382 OK 15 54 - 28 - 3014/3.6=5, 4.0/385=5, 5.9/352=2, 3005/7.0=2...(11) QD LYS 80 - HA GLN 82 OK 14 77 - 18 - 2896/6.4=5, ~1054=3, ~1061=3, ~1060=2...(7) QD LYS 80 - HA LEU 389 lone 8 97 - 8 - 2853/3.7=1 QD LYS 80 - HA LEU 89 lone 8 97 - 8 - 2853/4.0=1 HG2 ARG 70 - HA LEU 389 lone 8 95 - 8 - 2574/3.7=2, 1145/3.6=1, 6.9/3168=1 HG2 ARG 70 - HA LEU 89 lone 7 95 - 8 - 2574/4.0=2, 1145/3.6=1, 6.9/3168=1 HB2 ARG 78 - HA GLN 382 poor 4 43 - 10 - 4.6/2933=6, ~1060=2, 2780/7.0=1 HB2 ARG 78 - HA GLN 82 lone 4 43 - 9 - 4.6/2933=5, ~1060=2, 2780/7.0=1 HG LEU 89 - HA GLN 382 lone 3 83 - 3 - HG3 PRO 109 - HA GLN 382 lone 3 67 - 4 - HG3 PRO 109 - HA LEU 389 lone 3 89 - 3 - HG3 PRO 109 - HA LEU 89 lone 3 89 - 3 - HG LEU 89 - HA GLN 82 lone 3 83 - 3 - HG3 PRO 109 - HA GLN 82 lone 3 67 - 4 - HG3 ARG 103 - HA LEU 389 lone 2 96 - 3 - HG3 ARG 103 - HA LEU 89 lone 2 96 - 2 - HB3 ARG 108 - HA LEU 89 lone 2 78 - 3 - HB3 ARG 108 - HA LEU 389 lone 2 78 - 3 - HB2 LEU 62 - HA GLN 382 lone 2 60 - 4 - 3.1/3177=1 HG2 ARG 70 - HA GLN 382 lone 2 74 - 3 - HG2 ARG 70 - HA GLN 82 lone 2 74 - 3 - HB2 LEU 62 - HA GLN 82 lone 2 60 - 3 - 3.1/3177=1 HB2 LEU 45 - HA GLN 382 lone 2 54 - 3 - HB2 LEU 45 - HA GLN 82 lone 1 54 - 3 - HB3 ARG 108 - HA GLN 382 lone 1 58 - 2 - HB3 ARG 108 - HA GLN 82 lone 1 58 - 2 - HB2 ARG 78 - HA LEU 389 lone 1 60 - 2 - HB2 ARG 78 - HA LEU 89 lone 1 60 - 2 - HG3 ARG 123 - HA LEU 389 lone 1 81 - 1 - HG3 ARG 123 - HA LEU 89 lone 1 81 - 1 - HG3 ARG 123 - HA GLN 382 lone 1 60 - 1 - HG3 ARG 123 - HA GLN 82 lone 1 60 - 1 - HG3 ARG 103 - HA GLN 382 lone 1 75 - 1 - HG3 ARG 103 - HA GLN 82 lone 1 75 - 1 - ?HB3 LEU 73 - HA LEU 89 lone 0 31 - 0 - ?HB3 LEU 73 - HA LEU 389 lone 0 31 - 0 - ?HB3 LEU 73 - HA GLN 382 lone 0 21 - 0 - ?HB3 LEU 73 - HA GLN 82 lone 0 21 - 0 - Peak 364 from c13no.peaks (0.81, 3.94, 59.00 ppm; 3.45 A): 4 out of 20 assignments used, quality = 0.94: * QD1 LEU 89 + HA LEU 89 OK 74 100 - 74 - 4.0=65, 2.1/856=8, 3196/3.0=6, ~3184=4...(8) QD1 LEU 89 + HA LEU 389 OK 62 100 - 62 - 859=9, 2.1/856=7, 369/3.0=7, 853/3.0=7...(27) QD1 LEU 45 + HA LEU 389 OK 21 100 - 21 - 369/3.0=3, 853/3.0=3, 3181/3.7=2, 2.1/856=2...(6) QD1 LEU 45 + HA LEU 89 OK 20 100 - 21 - 369/2.9=3, 853/2.9=3, 3181/3.7=2, 2.1/856=2...(7) HG LEU 73 - HA LEU 389 lone 7 73 - 10 - 2.1/3177=2, ~1133=2 HG LEU 73 - HA LEU 89 lone 7 73 - 9 - 2.1/3177=2, ~1133=1 QD2 LEU 93 - HA LEU 389 lone 7 87 - 8 - 1147/3.6=1, 7.5/2935=1 QD2 LEU 93 - HA LEU 89 lone 7 87 - 8 - 1147/3.6=1, 7.5/2935=1 ?HB3 LEU 73 - HA LEU 389 lone 4 98 - 4 - 1147/3.6=2 ?HB3 LEU 73 - HA LEU 89 lone 4 98 - 4 - 1147/3.6=2 QD1 LEU 89 - HA GLN 382 lone 2 83 - 3 - QD1 LEU 89 - HA GLN 82 lone 2 83 - 3 - HG LEU 73 - HA GLN 382 lone 2 54 - 3 - 2.1/3177=2 QD2 LEU 93 - HA GLN 382 lone 2 66 - 3 - HG LEU 73 - HA GLN 82 lone 2 54 - 3 - 2.1/3177=2 QD2 LEU 93 - HA GLN 82 lone 2 66 - 3 - QD1 LEU 45 - HA GLN 382 lone 2 82 - 2 - QD1 LEU 45 - HA GLN 82 lone 2 82 - 2 - ?HB3 LEU 73 - HA GLN 382 lone 0 79 - 0 - ?HB3 LEU 73 - HA GLN 82 lone 0 79 - 0 - Peak 365 from c13no.peaks (0.74, 3.94, 59.00 ppm; 3.28 A): 4 out of 24 assignments used, quality = 0.93: * QD2 LEU 89 + HA LEU 89 OK 69 100 - 69 - 4.0=56, 2.1/364=10, 3184/2.9=7, 3198/3.0=5...(8) QD2 LEU 89 + HA LEU 389 OK 60 100 - 60 - 856=9, 2.1/364=8, 3184/3.0=5, 2.1/363=4...(26) QD1 LEU 65 + HA LEU 89 OK 25 90 - 27 - 2.1/793=3, 792=3, 2357/2.9=2, 3.1/866=2...(13) QD1 LEU 65 + HA LEU 389 OK 25 90 - 27 - 2.1/793=3, 792=3, 2357/3.0=2, 3.1/866=2...(13) QD1 LEU 87 - HA LEU 389 OK 24 100 - 24 - 3098/6.4=3, 3116/8.4=2, 3169/3.0=2, 1132/3.0=2...(12) QD1 LEU 87 - HA LEU 89 OK 23 100 - 23 - 8.3=6, 3098/5.9=4, 3169/2.9=2, 1132/3.0=2...(8) QD1 LEU 84 - HA GLN 382 OK 19 82 - 24 - 1074/3.6=3, 5.1/385=2, 3004/6.1=2, 3025/6.9=2...(11) QD2 LEU 45 - HA LEU 389 OK 19 99 - 19 - 856=3, 2.1/364=3, 3182/3.0=2, 3184/3.0=2...(8) QD2 LEU 45 - HA LEU 89 OK 19 99 - 19 - 2.1/364=3, 856=3, 3182/2.9=2, 3184/2.9=2...(7) QD1 LEU 84 - HA GLN 82 OK 18 82 - 21 - 1074/3.6=3, 816/8.7=2, 5.1/385=2, 3025/7.0=2...(9) QD1 LEU 84 - HA LEU 389 OK 14 100 - 14 - 5.1/385=2, ~2999=1, 2.3/363=1, 3169/3.0=1 QD1 LEU 84 - HA LEU 89 OK 13 100 - 13 - 5.1/385=2, ~2999=1 QD1 LEU 87 - HA GLN 382 poor 10 82 - 12 - 1074/3.6=2, 3097/6.9=2, 3123/8.8=1 QD1 LEU 87 - HA GLN 82 poor 9 82 - 11 - 1074/3.6=2, 3097/7.0=1, 3123/8.7=1 ?HB3 LEU 73 - HA GLN 382 poor 9 74 - 12 - 1074/3.6=2, 2974/5.4=1 ?HB3 LEU 73 - HA LEU 89 lone 8 95 - 9 - 1132/3.0=1 ?HB3 LEU 73 - HA LEU 389 lone 8 95 - 9 - 1132/3.0=1 ?HB3 LEU 73 - HA GLN 82 poor 8 74 - 11 - 1074/3.6=2, 2974/5.3=1 QD2 LEU 45 - HA GLN 382 lone 6 79 - 7 - QD2 LEU 89 - HA GLN 382 lone 5 83 - 6 - QD2 LEU 89 - HA GLN 82 lone 5 83 - 6 - QD2 LEU 45 - HA GLN 82 lone 5 79 - 6 - QD1 LEU 65 - HA GLN 382 lone 3 69 - 5 - QD1 LEU 65 - HA GLN 82 lone 3 69 - 4 - Peak 366 from c13no.peaks (3.94, 2.27, 42.58 ppm; 4.45 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 89 + HB2 LEU 89 OK 100 100 - 100 - 2.9=100 HA LEU 89 + HB2 LEU 389 OK 86 100 - 86 - 364/3.1=11, 362=9, 866/1.8=9, 2.9/3171=9...(37) HA LEU 65 - HB2 LEU 389 OK 31 87 - 36 - 165/1.8=4, 3.0/3172=4, ~171=3, 167/3.1=3...(20) HA ALA 116 - HB2 LEU 389 OK 31 97 - 32 - 3.6/1889=3, 3.0/3189=3, 852/1.8=2, 3890=2...(17) HA LEU 65 - HB2 LEU 89 OK 31 87 - 35 - 165/1.8=4, 3.0/3172=4, ~171=2, 167/3.1=2...(20) HA ALA 116 - HB2 LEU 89 OK 30 97 - 31 - 3.0/3189=3, 3.6/1889=3, 852/1.8=2, 3890=2...(17) HA ALA 115 - HB2 LEU 389 OK 29 100 - 29 - 3.6/3189=3, ~1680=2, 852/1.8=2, ~1287=2...(17) HA ALA 115 - HB2 LEU 89 OK 28 100 - 28 - 3.6/3189=3, ~1680=2, 852/1.8=2, ~1287=2...(15) QD PRO 38 - HB2 LEU 389 OK 14 99 - 14 - 1531=1, 852/1.8=1 QD PRO 38 - HB2 LEU 89 OK 14 99 - 13 - 1531=1, 852/1.8=1 HA GLN 59 - HB2 LEU 389 OK 13 83 - 16 - 2216/4.2=2, 2.9/3189=1, 451/4.0=1, 852/1.8=1 HA GLN 59 - HB2 LEU 89 OK 13 83 - 15 - 2216/4.6=1, 2.9/3189=1, 451/4.0=1, 852/1.8=1 QA GLY 106 - HB2 LEU 389 lone 6 90 - 7 - ~3199=2, ~3194=1 QA GLY 106 - HB2 LEU 89 lone 6 90 - 6 - ~3199=1, ~3194=1 HA GLN 82 - HB2 LEU 389 lone 5 89 - 6 - HA GLN 82 - HB2 LEU 89 lone 5 89 - 6 - 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): 2 out of 24 assignments used, quality = 1.00: * HG LEU 89 + HB2 LEU 89 OK 100 100 - 100 - 3.0=100 HG LEU 89 + HB2 LEU 389 OK 85 100 - 85 - 2.1/369=10, 3176=10, 3181/3.1=9, 3173/1.8=8...(43) HB2 LEU 45 - HB2 LEU 389 OK 27 73 - 37 - 3.1/369=4, 3170/1.8=3, 3.1/370=2, ~853=2...(17) HB2 LEU 45 - HB2 LEU 89 OK 27 73 - 36 - 3.1/369=4, 3170/1.8=3, 3.1/370=2, ~853=2...(17) QB LEU 84 - HB2 LEU 389 OK 19 73 - 26 - 2999/1.8=4, 3015/6.7=3, 7.2/1888=2, 2.3/370=2...(10) HB2 LEU 62 - HB2 LEU 389 OK 19 81 - 24 - 3170/1.8=2, ~3177=2, 1.8/3172=2, 363/3.0=1...(9) HB2 LEU 62 - HB2 LEU 89 OK 18 81 - 23 - ~3177=2, 3170/1.8=2, 1.8/3172=2, 363/2.9=1...(9) QB LEU 84 - HB2 LEU 89 OK 18 73 - 24 - 2999/1.8=3, 3015/7.3=3, 7.2/1888=2, 2.3/370=2...(10) HG2 ARG 70 - HB2 LEU 389 OK 11 95 - 12 - 2574/3.1=2, ~2572=1, 1145/4.2=1 HG2 ARG 70 - HB2 LEU 89 OK 11 95 - 11 - 2574/3.1=2, ~2572=1 QD LYS 80 - HB2 LEU 389 lone 9 97 - 10 - 2853/3.1=2 QD LYS 80 - HB2 LEU 89 lone 9 97 - 9 - 2853/3.1=2 HG3 PRO 109 - HB2 LEU 389 lone 3 89 - 3 - HG3 PRO 109 - HB2 LEU 89 lone 3 89 - 3 - HG3 ARG 103 - HB2 LEU 389 lone 3 96 - 3 - HG3 ARG 103 - HB2 LEU 89 lone 3 96 - 3 - HB3 ARG 108 - HB2 LEU 389 lone 2 78 - 3 - HB3 ARG 108 - HB2 LEU 89 lone 2 78 - 3 - HG3 ARG 123 - HB2 LEU 389 lone 1 81 - 1 - HG3 ARG 123 - HB2 LEU 89 lone 1 81 - 1 - HB2 ARG 78 - HB2 LEU 389 lone 1 60 - 2 - HB2 ARG 78 - HB2 LEU 89 lone 1 60 - 2 - ?HB3 LEU 73 - HB2 LEU 389 lone 0 31 - 1 - ?HB3 LEU 73 - HB2 LEU 89 lone 0 31 - 0 - Peak 369 from c13no.peaks (0.81, 2.27, 42.58 ppm; 3.75 A): 2 out of 10 assignments used, quality = 1.00: * QD1 LEU 89 + HB2 LEU 89 OK 100 100 - 100 - 3.1=100 QD1 LEU 89 + HB2 LEU 389 OK 78 100 - 78 - 3180=11, 853/1.8=10, 364/3.0=8, 3181/3.0=8...(36) QD1 LEU 45 - HB2 LEU 389 OK 33 100 - 33 - 853/1.8=4, 3181/3.0=3, 364/3.0=3, 2.1/370=3...(16) QD1 LEU 45 - HB2 LEU 89 OK 33 100 - 33 - 853/1.8=4, 3181/3.0=3, 364/2.9=3, 2.1/370=3...(16) HG LEU 73 - HB2 LEU 389 poor 9 73 - 12 - ~3177=2, 853/1.8=1 HG LEU 73 - HB2 LEU 89 poor 8 73 - 11 - ~3177=1, 853/1.8=1 QD2 LEU 93 - HB2 LEU 389 lone 7 87 - 8 - 1147/4.2=1 QD2 LEU 93 - HB2 LEU 89 lone 6 87 - 7 - 1147/4.6=1 ?HB3 LEU 73 - HB2 LEU 389 lone 5 98 - 5 - 1147/4.2=2 ?HB3 LEU 73 - HB2 LEU 89 lone 5 98 - 5 - 1147/4.6=2 Peak 370 from c13no.peaks (0.74, 2.27, 42.58 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: * QD2 LEU 89 + HB2 LEU 89 OK 100 100 - 100 - 3.1=100 QD2 LEU 89 + HB2 LEU 389 OK 80 100 - 80 - 2.1/369=10, 3182=9, 3184/1.8=8, 2.1/368=8...(37) QD2 LEU 45 - HB2 LEU 389 OK 35 99 - 35 - 2.1/369=4, 3182=4, ~853=3, 3184/1.8=3...(17) QD1 LEU 87 - HB2 LEU 389 OK 35 100 - 35 - 3098/6.7=4, ~3129=3, 3169/1.8=3, 3174/3.0=3...(19) QD2 LEU 45 - HB2 LEU 89 OK 34 99 - 35 - 2.1/369=4, 3182=4, ~853=3, 3184/1.8=3...(17) QD1 LEU 87 - HB2 LEU 89 OK 32 100 - 32 - 8.4=10, 3098/7.3=4, 3169/1.8=3, ~3129=3...(12) QD1 LEU 65 - HB2 LEU 389 OK 32 90 - 35 - 2357/1.8=4, ~2371=3, 3.1/3172=3, 792/3.0=3...(18) QD1 LEU 65 - HB2 LEU 89 OK 31 90 - 34 - 2357/1.8=4, ~2371=3, 792/2.9=3, 3.1/3172=3...(17) QD1 LEU 84 - HB2 LEU 389 OK 19 100 - 20 - ~2999=3, 3169/1.8=2, 2.3/368=2, ~3170=1...(7) QD1 LEU 84 - HB2 LEU 89 OK 18 100 - 19 - ~2999=3, 3169/1.8=2, 2.3/368=2, ~3170=1...(7) ?HB3 LEU 73 - HB2 LEU 389 lone 9 95 - 9 - 1132/4.0=1, 3169/1.8=1 ?HB3 LEU 73 - HB2 LEU 89 lone 8 95 - 8 - 1132/4.0=2, 3169/1.8=1 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): 2 out of 12 assignments used, quality = 1.00: * QB GLU 90 + HA GLU 90 OK 100 100 - 100 - 2.5=100 QB GLU 90 + HA GLU 390 OK 53 100 - 54 - 374=10, 1143/2.9=8, 2.1/3202=8, 1157/3.6=6...(16) HG3 GLN 64 - HA GLU 390 OK 11 97 - 11 - 1143/2.9=2, 3201/3.4=2, 3.0/373=1, 1157/3.6=1 HG3 GLN 64 - HA GLU 90 OK 11 97 - 11 - 1143/3.0=2, 3201/3.4=2, 3.0/373=1, 1157/3.6=1 HG3 GLN 59 - HA GLU 90 lone 5 78 - 6 - HG3 GLN 59 - HA GLU 390 lone 4 78 - 6 - HG3 GLN 71 - HA GLU 390 lone 4 78 - 5 - 3.5/192=1 HG3 GLN 71 - HA GLU 90 lone 4 78 - 5 - 3.5/192=1 HG2 GLU 113 - HA GLU 390 lone 3 99 - 3 - HG2 GLU 113 - HA GLU 90 lone 3 99 - 3 - QG GLN 82 - HA GLU 390 lone 1 68 - 1 - QG GLN 82 - HA GLU 90 lone 1 68 - 1 - Peak 373 from c13no.peaks (2.14, 4.04, 59.81 ppm; 3.55 A): 1 out of 26 assignments used, quality = 1.00: * QG GLU 90 + HA GLU 90 OK 100 100 - 100 - 3.4=100 QG GLU 90 - HA GLU 390 OK 42 100 - 42 - 2.1/372=9, 3202=8, 3201/2.5=7, 4.4/3208=4...(13) HB3 GLN 64 - HA GLU 390 lone 10 100 - 10 - 376/2.5=2, 3.0/372=1, ~1144=1, ~2324=1 HB3 GLN 64 - HA GLU 90 lone 9 100 - 9 - 376/2.5=2, 3.0/372=1, ~1144=1, ~2324=1 QB GLN 71 - HA GLU 390 lone 5 100 - 4 - 3.9/192=1 QB GLN 71 - HA GLU 90 lone 4 100 - 4 - QB GLU 67 - HA GLU 390 lone 4 87 - 4 - QB GLU 67 - HA GLU 90 lone 3 87 - 4 - QB GLN 59 - HA GLU 90 lone 3 57 - 6 - QB GLN 59 - HA GLU 390 lone 3 57 - 6 - HB2 LEU 118 - HA GLU 390 lone 3 85 - 3 - HB2 LEU 118 - HA GLU 90 lone 3 85 - 3 - HB2 LEU 68 - HA GLU 390 lone 2 76 - 3 - HB2 LEU 68 - HA GLU 90 lone 2 76 - 3 - QB GLU 85 - HA GLU 390 lone 2 89 - 2 - QB GLU 85 - HA GLU 90 lone 2 89 - 2 - QG GLU 53 - HA GLU 390 lone 2 95 - 2 - QG GLU 53 - HA GLU 90 lone 1 95 - 1 - QB GLU 114 - HA GLU 390 lone 1 68 - 2 - HB2 GLU 60 - HA GLU 390 lone 1 93 - 1 - HB2 GLU 60 - HA GLU 90 lone 1 93 - 1 - QB GLU 114 - HA GLU 90 lone 1 68 - 2 - HG3 MET 83 - HA GLU 390 lone 1 97 - 1 - HG3 MET 83 - HA GLU 90 lone 1 97 - 1 - HG3 PRO 40 - HA GLU 390 lone 1 60 - 1 - HG3 PRO 40 - HA GLU 90 lone 1 60 - 1 - Peak 374 from c13no.peaks (4.04, 2.47, 30.18 ppm; 4.24 A): 2 out of 12 assignments used, quality = 1.00: * HA GLU 90 + QB GLU 90 OK 100 100 - 100 - 2.5=100 HA GLU 90 + QB GLU 390 OK 66 100 - 66 - 372=13, 3202/2.1=10, 3.0/1143=10, 3208/3.1=8...(17) HA LEU 96 - QB GLU 390 lone 5 60 - 8 - 5.4/3204=3, 409/3.1=1 HA LEU 96 - QB GLU 90 lone 5 60 - 8 - 5.4/3204=3 HA ALA 43 - QB GLU 390 lone 4 97 - 4 - HA ALA 43 - QB GLU 90 lone 3 97 - 3 - HA ILE 100 - QB GLU 390 lone 2 65 - 4 - HA ILE 100 - QB GLU 90 lone 2 65 - 3 - HA3 GLY 39 - QB GLU 390 lone 2 71 - 2 - HA3 GLY 39 - QB GLU 90 lone 2 71 - 2 - HA ALA 42 - QB GLU 390 lone 2 78 - 2 - HA ALA 42 - QB GLU 90 lone 2 78 - 2 - 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): 2 out of 26 assignments used, quality = 1.00: * QG GLU 90 + QB GLU 90 OK 100 100 - 100 - 2.1=100 QG GLU 90 + QB GLU 390 OK 60 100 - 60 - 3201=13, 3202/2.5=9, 3.4/374=9, ~374=7...(15) HB3 GLN 64 - QB GLU 390 OK 21 100 - 21 - 1.8/2324=3, 373/2.5=2, ~1144=2, 3.0/1339=2...(8) HB3 GLN 64 - QB GLU 90 OK 20 100 - 19 - 1.8/2324=2, 373/2.5=2, 3.0/1339=2, ~1144=2...(7) QB GLU 67 - QB GLU 390 lone 7 87 - 8 - 3.4/3205=2, ~402=1 QB GLN 59 - QB GLU 90 poor 7 57 - 11 - 4.0/828=1, 3.3/835=1, 4.0/829=1, ~2216=1 QB GLN 59 - QB GLU 390 poor 6 57 - 11 - 3.3/835=1, 4.0/828=1, ~2216=1, 4.0/829=1 QB GLU 67 - QB GLU 90 lone 6 87 - 7 - 3.4/3205=2, ~402=1 HB2 LEU 118 - QB GLU 390 lone 6 85 - 6 - 4.6/1308=2, ~408=1 HB2 LEU 118 - QB GLU 90 lone 5 85 - 6 - 4.6/1308=2, ~408=1 QB GLU 85 - QB GLU 390 lone 5 89 - 6 - 7.8/3204=2, 3033/7.0=1 HB2 LEU 68 - QB GLU 390 lone 5 76 - 6 - ~1148=1 QB GLN 71 - QB GLU 390 lone 4 100 - 4 - QB GLN 71 - QB GLU 90 lone 4 100 - 4 - QB GLU 85 - QB GLU 90 lone 4 89 - 5 - 7.8/3204=2 HB2 LEU 68 - QB GLU 90 lone 4 76 - 5 - ~1148=1 HB2 GLU 60 - QB GLU 390 lone 3 93 - 3 - HB2 GLU 60 - QB GLU 90 lone 3 93 - 3 - QB GLU 114 - QB GLU 390 lone 3 68 - 4 - QG GLU 53 - QB GLU 390 lone 3 95 - 3 - QB GLU 114 - QB GLU 90 lone 3 68 - 4 - QG GLU 53 - QB GLU 90 lone 2 95 - 2 - HG3 MET 83 - QB GLU 390 lone 2 97 - 2 - HG3 MET 83 - QB GLU 90 lone 2 97 - 2 - HG3 PRO 40 - QB GLU 390 lone 1 60 - 2 - HG3 PRO 40 - QB GLU 90 lone 1 60 - 2 - 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): 2 out of 14 assignments used, quality = 1.00: * QB GLN 91 + HA GLN 91 OK 100 100 - 100 - 2.5=100 QB GLN 91 + HA GLN 391 OK 65 100 - 65 - 3212/3.7=9, 3211/3.7=8, 2.5/379=8, 3.4/1862=7...(22) HB3 LEU 87 - HA GLN 391 OK 11 100 - 12 - 1167/3.6=2, 3211/3.7=1, 3212/3.7=1, 3.1/3219=1 HB3 LEU 87 - HA GLN 91 OK 11 100 - 11 - 1167/3.6=2, 3.1/3219=1, 3211/4.0=1 HB3 MET 83 - HA GLN 391 lone 3 81 - 3 - HB3 MET 83 - HA GLN 91 lone 3 81 - 3 - HB2 ARG 78 - HA GLN 391 lone 2 87 - 3 - HB2 ARG 78 - HA GLN 91 lone 2 87 - 2 - QG ARG 124 - HA GLN 391 lone 2 100 - 1 - HB3 ARG 108 - HA GLN 391 lone 2 71 - 2 - HB3 ARG 108 - HA GLN 91 lone 2 71 - 2 - QG ARG 124 - HA GLN 91 lone 1 100 - 1 - ?HB3 LEU 73 - HA GLN 91 lone 0 37 - 0 - ?HB3 LEU 73 - HA GLN 391 lone 0 37 - 0 - Peak 379 from c13no.peaks (1.84, 3.97, 57.62 ppm; 4.03 A): 2 out of 18 assignments used, quality = 1.00: * HG2 GLN 91 + HA GLN 91 OK 100 100 - 100 - 4.0=100 HG2 GLN 91 + HA GLN 391 OK 63 100 - 64 - 3212/2.5=13, 2.5/378=11, 3209/3.7=9, ~3211=8...(15) HG3 PRO 112 - HA GLN 91 poor 9 90 - 10 - 382/2.5=1 HG3 PRO 112 - HA GLN 391 poor 9 90 - 10 - 382/2.5=1 HB2 LEU 122 - HA GLN 91 lone 7 97 - 7 - ~3996=2, ~3990=2 HB2 LEU 122 - HA GLN 391 lone 7 97 - 7 - ~3996=2, ~3990=1 QB ARG 66 - HA GLN 391 lone 7 76 - 9 - 5.8/3219=2, 382/2.5=1, 3210/3.7=1 QB ARG 66 - HA GLN 91 lone 7 76 - 9 - 5.8/3219=2, 382/2.5=2, 3210/4.0=1 HG LEU 84 - HA GLN 391 lone 7 85 - 8 - 2.1/3219=1 HG LEU 84 - HA GLN 91 lone 6 85 - 7 - 2.1/3219=1 HG LEU 87 - HA GLN 391 lone 5 60 - 9 - 3.0/378=2, 2.1/3219=2, ~1154=1 HG LEU 87 - HA GLN 91 lone 5 60 - 8 - 3.0/378=2, 2.1/3219=1, ~1154=1 HB ILE 100 - HA GLN 91 lone 3 76 - 3 - HG2 ARG 103 - HA GLN 391 lone 2 100 - 2 - HB ILE 100 - HA GLN 391 lone 2 76 - 3 - HG2 ARG 103 - HA GLN 91 lone 2 100 - 2 - HG2 ARG 123 - HA GLN 391 lone 2 90 - 2 - HG2 ARG 123 - HA GLN 91 lone 2 90 - 2 - Peak 380 from c13no.peaks (3.97, 1.69, 29.86 ppm; 4.91 A): 4 out of 26 assignments used, quality = 1.00: * HA GLN 91 + QB GLN 91 OK 100 100 - 100 - 2.5=100 HA GLN 91 + QB GLN 391 OK 83 100 - 83 - 378=16, 4.0/3212=13, 4.0/3211=12, 379/2.5=11...(24) HA PHE 92 + QB GLN 91 OK 71 76 - 93 - 5.2=86, ~413=11, ~420=8, ~1158=7...(16) HA PHE 92 + QB GLN 391 OK 47 76 - 62 - 3243/4.0=11, ~413=9, 5.4/378=8, ~420=7...(21) HA PRO 112 - QB GLN 91 OK 15 97 - 16 - 3805/8.3=1, 3.8/382=1, 1407/2.5=1, 1405/2.5=1 HA PRO 112 - QB GLN 391 OK 13 97 - 14 - 1407/2.5=1, 3.8/382=1, 427/4.0=1, 1405/2.5=1 HA GLN 59 - QB GLN 91 OK 13 93 - 13 - 2197/2.5=2, 2216/6.1=1, 111/7.8=1 HA ARG 46 - QB GLN 91 OK 12 97 - 13 - 7.8/314=2 HA ARG 46 - QB GLN 391 OK 12 97 - 13 - 7.8/314=2 HA GLN 59 - QB GLN 391 OK 12 93 - 13 - 2197/2.5=2, 2216/5.9=2, 111/8.1=1 HA GLN 71 - QB GLN 91 lone 10 98 - 10 - 2935/4.0=1, 8.4/3218=1 HA GLN 71 - QB GLN 391 lone 10 98 - 10 - 2935/4.0=1, 8.4/3218=1 QA GLY 121 - QB GLN 91 lone 8 99 - 8 - 1151/3.4=1 QA GLY 121 - QB GLN 391 lone 7 99 - 7 - HA GLN 105 - QB GLN 91 lone 7 100 - 7 - HA GLN 105 - QB GLN 391 lone 7 100 - 7 - HA GLN 82 - QB GLN 91 lone 5 89 - 5 - 2935/4.0=1 HA GLN 82 - QB GLN 391 lone 5 89 - 5 - 2935/4.0=1 QA GLY 106 - QB GLN 91 lone 3 87 - 4 - QA GLY 127 - QB GLN 91 lone 3 100 - 3 - QA GLY 127 - QB GLN 391 lone 3 100 - 3 - QA GLY 106 - QB GLN 391 lone 3 87 - 3 - HB3 SER 111 - QB GLN 91 lone 3 73 - 4 - HB3 SER 111 - QB GLN 391 lone 3 73 - 4 - HB3 SER 79 - QB GLN 391 lone 2 65 - 3 - HB3 SER 79 - QB GLN 91 lone 2 65 - 3 - 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): 2 out of 18 assignments used, quality = 1.00: * HG2 GLN 91 + QB GLN 91 OK 100 100 - 100 - 2.5=100 HG2 GLN 91 + QB GLN 391 OK 69 100 - 69 - 3212=18, 1.8/3211=12, 3209/2.5=10, 379/2.5=7...(16) QB ARG 66 - QB GLN 91 OK 11 76 - 15 - 5.8/3217=3, 5.8/3218=2, 3210/2.5=1, 3145/8.7=1 QB ARG 66 - QB GLN 391 poor 10 76 - 13 - 5.8/3217=3, 5.8/3218=2, 3210/2.5=2, ~3222=1 HG3 PRO 112 - QB GLN 91 poor 9 90 - 10 - 3778/8.7=2, 379/2.5=1 HG3 PRO 112 - QB GLN 391 lone 7 90 - 8 - 379/2.5=1 HG LEU 87 - QB GLN 391 poor 6 60 - 10 - 2.1/3218=1, 4.3/838=1 HB2 LEU 122 - QB GLN 91 lone 6 97 - 6 - ~3996=1, ~3990=1 HG LEU 84 - QB GLN 391 lone 6 85 - 6 - HG LEU 87 - QB GLN 91 lone 6 60 - 9 - 2.1/3218=1, ~1154=1, 4.3/838=1 HB2 LEU 122 - QB GLN 391 lone 5 97 - 5 - ~3996=1, ~3990=1 HG LEU 84 - QB GLN 91 lone 5 85 - 6 - HG2 ARG 103 - QB GLN 91 lone 2 100 - 2 - HB ILE 100 - QB GLN 91 lone 2 76 - 3 - HG2 ARG 103 - QB GLN 391 lone 2 100 - 2 - HB ILE 100 - QB GLN 391 lone 2 76 - 2 - HG2 ARG 123 - QB GLN 91 lone 2 90 - 2 - HG2 ARG 123 - QB GLN 391 lone 2 90 - 2 - 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): 2 out of 10 assignments used, quality = 1.00: * HB2 PHE 92 + HA PHE 92 OK 100 100 - 100 - 3.0=100 HB2 PHE 92 + HA PHE 392 OK 66 100 - 66 - 3250/3.0=11, 4.0/3243=8, 444/3.6=7, 385=7...(23) HB2 CYS 49 - HA PHE 392 OK 16 81 - 20 - 1.8/2003=4, 7.1/3240=3, 2002=3, 4.1/757=2...(7) HB2 CYS 49 - HA PHE 92 OK 15 81 - 19 - 1.8/2003=4, 7.1/3240=3, 2002=2, 4.1/757=2...(7) HD2 ARG 66 - HA PHE 392 OK 15 95 - 16 - 2.5/3232=2, 429/3.0=2, 444/3.6=2, 141/3.7=2...(6) HD2 ARG 66 - HA PHE 92 OK 15 95 - 15 - 2.5/3232=2, 429/3.0=2, 444/3.6=2, 141/3.7=1...(6) HA CYS 69 - HA PHE 92 lone 5 93 - 5 - HA CYS 69 - HA PHE 392 lone 5 93 - 5 - HE2 LYS 80 - HA PHE 392 lone 3 81 - 4 - HE2 LYS 80 - HA PHE 92 lone 3 81 - 4 - Peak 385 from c13no.peaks (3.99, 3.10, 39.89 ppm; 4.16 A): 3 out of 24 assignments used, quality = 1.00: * HA PHE 92 + HB2 PHE 92 OK 100 100 - 100 - 3.0=100 HA PHE 92 + HB2 PHE 392 OK 77 100 - 77 - 384=14, 3.0/3250=13, 3243/4.0=11, 3.6/444=9...(24) HA GLN 91 + HB2 PHE 92 OK 47 76 - 61 - 6.3=28, 3.6/3250=16, 3.0/1158=11, 6.9/444=4...(13) HA GLN 91 - HB2 PHE 392 OK 40 76 - 53 - 3.6/3250=12, 3.0/1158=9, 5.4/384=5, 108/2.5=4...(19) HA ARG 46 - HB2 PHE 392 OK 13 96 - 14 - ~662=2, 685/1.8=1, 108/2.5=1 HA PRO 112 - HB2 PHE 392 OK 13 95 - 14 - 108/2.5=2, ~144=1 HA ARG 46 - HB2 PHE 92 OK 13 96 - 14 - ~662=2, 685/1.8=1, 108/2.4=1 HA PRO 112 - HB2 PHE 92 OK 13 95 - 14 - 108/2.4=2, ~144=1 HD2 PRO 75 - HB2 PHE 392 lone 8 99 - 8 - 7.9/3238=1 HD2 PRO 75 - HB2 PHE 92 lone 8 99 - 8 - 7.9/3238=1 HA GLN 71 - HB2 PHE 392 lone 8 93 - 9 - 3.6/247=1 HA GLN 71 - HB2 PHE 92 lone 8 93 - 8 - 3.6/247=1 HA ILE 100 - HB2 PHE 392 lone 7 87 - 8 - ~1673=2 HA ILE 100 - HB2 PHE 92 lone 7 87 - 8 - ~1673=2 HA GLN 105 - HB2 PHE 392 lone 5 85 - 6 - HA GLN 105 - HB2 PHE 92 lone 5 85 - 6 - QA GLY 121 - HB2 PHE 392 lone 5 90 - 6 - QA GLY 121 - HB2 PHE 92 lone 5 90 - 5 - HB3 SER 79 - HB2 PHE 392 lone 4 100 - 4 - HB3 SER 79 - HB2 PHE 92 lone 4 100 - 4 - HB3 SER 111 - HB2 PHE 392 lone 2 100 - 2 - HB3 SER 111 - HB2 PHE 92 lone 2 100 - 2 - QA GLY 127 - HB2 PHE 392 lone 1 71 - 2 - QA GLY 127 - HB2 PHE 92 lone 1 71 - 2 - 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): 2 out of 24 assignments used, quality = 1.00: * HB2 LEU 93 + HA LEU 93 OK 100 100 - 100 - 2.9=100 HB2 LEU 93 + HA LEU 393 OK 84 100 - 84 - 1.8/875=9, 3.1/391=9, 3257/3.0=9, 3.0/389=8...(48) HB2 LEU 65 - HA LEU 393 OK 26 90 - 29 - 764/3.0=3, 1.8/875=3, 2365/3.9=3, 3255/3.0=2...(14) HB2 LEU 65 - HA LEU 93 OK 26 90 - 29 - 764/3.0=3, 1.8/875=3, 2365/3.9=3, 3255/2.9=2...(14) QB ARG 46 - HA LEU 393 OK 15 99 - 15 - 3.3/660=1, 6.5/3274=1 QB ARG 46 - HA LEU 93 OK 15 99 - 15 - 3.3/660=1, 6.5/3274=1 HG LEU 118 - HA LEU 93 OK 12 100 - 12 - ~3923=3, 2.1/390=1, 2.1/390=1 HG LEU 118 - HA LEU 393 OK 12 100 - 12 - ~3923=3, 2.1/390=1, 2.1/390=1 HB3 GLN 101 - HA LEU 393 poor 8 83 - 10 - 4.6/1865=2, 1176/3.6=1, 4.6/456=1 HB3 GLN 101 - HA LEU 93 lone 8 83 - 10 - 4.6/1865=2, 1176/3.6=1, 4.6/456=1 HB2 ARG 74 - HA LEU 393 lone 6 98 - 6 - HB2 ARG 74 - HA LEU 93 lone 6 98 - 6 - HB3 PRO 112 - HA LEU 393 lone 5 78 - 7 - HB3 PRO 112 - HA LEU 93 lone 5 78 - 6 - HB3 GLU 113 - HA LEU 393 lone 4 96 - 4 - HB3 GLU 113 - HA LEU 93 lone 3 96 - 4 - HB3 ARG 103 - HA LEU 393 lone 3 93 - 3 - HB3 ARG 103 - HA LEU 93 lone 3 93 - 3 - HG LEU 122 - HA LEU 393 lone 3 100 - 3 - HG LEU 122 - HA LEU 93 lone 2 100 - 2 - HB3 GLU 81 - HA LEU 393 lone 2 98 - 2 - HB3 GLU 81 - HA LEU 93 lone 2 98 - 2 - HB3 GLU 125 - HA LEU 393 lone 2 100 - 2 - HB3 GLU 125 - HA LEU 93 lone 2 100 - 2 - Peak 389 from c13no.peaks (2.00, 3.75, 57.75 ppm; 3.82 A): 2 out of 30 assignments used, quality = 0.98: * HG LEU 93 + HA LEU 93 OK 88 100 - 88 - 4.3=71, 2.1/391=13, 3285/3.0=8, 2.1/877=8...(21) HG LEU 93 + HA LEU 393 OK 82 100 - 82 - 2.1/391=12, 874=8, 3256/3.0=8, 3285/3.0=8...(39) QG PRO 75 - HA LEU 393 OK 13 97 - 13 - 3256/3.0=1, 874=1, 394/3.0=1, ~3277=1...(6) QG PRO 75 - HA LEU 93 OK 13 97 - 13 - 3256/2.9=1, 874=1, ~3277=1, 394/2.9=1...(6) QB ARG 70 - HA LEU 393 lone 7 87 - 8 - 3256/3.0=2, 394/3.0=2, 3272/3.9=1, 3268/3.9=1 QB ARG 70 - HA LEU 93 lone 7 87 - 8 - 3256/2.9=2, 394/2.9=2, 3272/3.9=1, 3268/3.9=1 QB GLU 76 - HA LEU 393 lone 6 99 - 6 - HB2 PRO 109 - HA LEU 393 lone 6 99 - 6 - 3268/3.9=1 HB2 PRO 109 - HA LEU 93 lone 5 99 - 5 - 3268/3.9=1 QB GLU 76 - HA LEU 93 lone 5 99 - 5 - HB3 GLU 60 - HA LEU 393 lone 5 99 - 5 - HB3 GLU 60 - HA LEU 93 lone 5 99 - 5 - HB2 ARG 103 - HA LEU 393 lone 3 100 - 3 - HB2 ARG 103 - HA LEU 93 lone 3 100 - 3 - HB3 PRO 98 - HA LEU 393 lone 3 99 - 3 - HB3 PRO 98 - HA LEU 93 lone 3 99 - 3 - HB2 GLU 113 - HA LEU 393 lone 3 83 - 3 - HB2 GLU 113 - HA LEU 93 lone 2 83 - 3 - QB GLN 82 - HA LEU 393 lone 2 100 - 2 - QB GLN 82 - HA LEU 93 lone 2 100 - 2 - HB3 PRO 126 - HA LEU 393 lone 2 92 - 2 - HB3 PRO 126 - HA LEU 93 lone 2 92 - 2 - HB2 GLU 81 - HA LEU 393 lone 2 89 - 2 - HB2 GLU 81 - HA LEU 93 lone 1 89 - 2 - HB2 GLU 53 - HA LEU 393 lone 1 76 - 1 - HB2 GLU 53 - HA LEU 93 lone 1 76 - 1 - QB ARG 123 - HA LEU 393 lone 1 76 - 1 - QB ARG 123 - HA LEU 93 lone 1 76 - 1 - QB GLU 54 - HA LEU 393 lone 1 81 - 1 - QB GLU 54 - HA LEU 93 lone 1 81 - 1 - Peak 390 from c13no.peaks (0.93, 3.75, 57.75 ppm; 3.97 A): 4 out of 12 assignments used, quality = 1.00: * QD1 LEU 93 + HA LEU 93 OK 100 100 - 100 - 3.9=100 QD1 LEU 93 + HA LEU 393 OK 84 100 - 85 - 2.1/391=12, 2.1/389=11, 877=10, 3254/3.0=10...(36) HB3 LEU 96 + HA LEU 393 OK 51 92 - 56 - 3.2/3261=13, 3.2/3260=11, 3.0/3330=5, 3.8/1864=5...(19) HB3 LEU 96 + HA LEU 93 OK 50 92 - 54 - 3.2/3261=12, 3.2/3260=11, 3.0/3330=5, ~3258=4...(18) QD1 LEU 118 - HA LEU 393 OK 17 100 - 17 - 3923/3.0=5, 395/3.0=2, 3254/3.0=2, 2.1/388=1 QD1 LEU 118 - HA LEU 93 OK 17 100 - 17 - 3923/3.0=5, 395/2.9=2, 3254/2.9=2, 2.1/388=1 QD2 LEU 118 - HA LEU 393 OK 13 83 - 15 - ~3923=3, 2.1/388=1, 766/3.0=1, 395/3.0=1 QD2 LEU 118 - HA LEU 93 OK 13 83 - 15 - ~3923=3, 2.1/388=1, 766/3.0=1, 395/2.9=1 QG1 VAL 88 - HA LEU 393 poor 7 63 - 11 - 2769/6.5=2, 766/3.0=1, 1179/3.6=1 QG1 VAL 88 - HA LEU 93 lone 6 63 - 10 - 2769/6.3=2, 766/3.0=1 ?HB3 LEU 73 - HA LEU 393 lone 5 100 - 5 - ?HB3 LEU 73 - HA LEU 93 lone 5 100 - 5 - Peak 391 from c13no.peaks (0.80, 3.75, 57.75 ppm; 3.27 A): 2 out of 10 assignments used, quality = 0.93: * QD2 LEU 93 + HA LEU 93 OK 77 100 - 77 - 3.9=57, 2.1/389=8, 2.1/877=6, 3294/3.0=5...(19) QD2 LEU 93 + HA LEU 393 OK 71 100 - 71 - 881=11, 2.1/389=8, 3251/3.0=7, 396/3.0=6...(34) QD1 LEU 45 - HA LEU 393 OK 16 78 - 20 - 2.1/3274=3, 3.1/875=2, 396/3.0=2, 2.1/764=1...(6) QD1 LEU 45 - HA LEU 93 OK 16 78 - 20 - 2.1/3274=3, 3.1/875=2, 396/2.9=2, 2.1/764=1...(6) HG LEU 73 - HA LEU 393 OK 16 99 - 16 - 3.0/3261=2, 2.1/1923=2, 3251/3.0=1, ~1173=1...(6) HG LEU 73 - HA LEU 93 OK 15 99 - 15 - 3.0/3261=2, 2.1/1923=2, 3251/2.9=1, ~1173=1...(6) ?HB3 LEU 73 - HA LEU 393 OK 13 98 - 13 - 767/3.0=3, 3251/3.0=2, 1180/3.6=2, 396/3.0=2 ?HB3 LEU 73 - HA LEU 93 OK 12 98 - 12 - 767/3.0=3, 3251/2.9=2, 1180/3.6=2, 396/2.9=2 QD1 LEU 89 - HA LEU 393 lone 6 87 - 7 - QD1 LEU 89 - HA LEU 93 lone 6 87 - 6 - Peak 392 from c13no.peaks (3.75, 1.93, 41.68 ppm; 4.02 A): 4 out of 12 assignments used, quality = 1.00: * HA LEU 93 + HB2 LEU 93 OK 100 100 - 100 - 2.9=100 HA LEU 93 + HB2 LEU 393 OK 89 100 - 89 - 388=12, 875/1.8=10, 2.9/3257=10, 391/3.1=10...(48) HA3 GLY 94 + HB2 LEU 93 OK 69 100 - 70 - 6.2=28, 3.0/3280=9, ~1178=7, ~3283=7...(20) HA3 GLY 94 + HB2 LEU 393 OK 65 100 - 65 - 3.0/3280=7, 3304/4.6=6, 871/1.8=6, ~1178=6...(28) HA LEU 45 - HB2 LEU 393 OK 35 97 - 36 - 871/1.8=3, 3.0/3257=3, 881/3.1=3, 2.9/684=2...(16) HA LEU 45 - HB2 LEU 93 OK 34 97 - 36 - 871/1.8=3, 3.0/3257=3, 881/3.1=3, 2.9/684=2...(16) HA LEU 62 - HB2 LEU 393 OK 17 60 - 28 - 3.0/3281=3, ~3282=2, ~886=2, ~884=1...(15) HA LEU 62 - HB2 LEU 93 OK 16 60 - 26 - 3.0/3281=3, ~3282=2, ~886=1, ~884=1...(13) HA LEU 84 - HB2 LEU 393 lone 6 97 - 6 - HA LEU 84 - HB2 LEU 93 lone 5 97 - 6 - HD3 PRO 126 - HB2 LEU 393 lone 2 83 - 2 - HD3 PRO 126 - HB2 LEU 93 lone 2 83 - 2 - 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): 2 out of 30 assignments used, quality = 1.00: * HG LEU 93 + HB2 LEU 93 OK 100 100 - 100 - 3.0=100 HG LEU 93 + HB2 LEU 393 OK 79 100 - 79 - 3256/1.8=9, 2.1/3271=9, 2.1/396=8, 3.0/3257=8...(38) QB ARG 70 - HB2 LEU 393 OK 18 87 - 21 - ~3276=4, ~3275=4, 3256/1.8=2, ~3299=2...(7) QB ARG 70 - HB2 LEU 93 OK 18 87 - 21 - ~3276=4, ~3275=4, 3256/1.8=2, ~3299=2...(7) QG PRO 75 - HB2 LEU 393 OK 14 97 - 14 - 2.2/3277=2, 3256/1.8=2, ~2681=2, 3263/3.1=1...(6) QG PRO 75 - HB2 LEU 93 OK 14 97 - 14 - 2.2/3277=2, 3256/1.8=2, ~2681=2, 3263/3.1=1...(6) HB2 PRO 109 - HB2 LEU 393 lone 10 99 - 10 - ~3275=1, ~3276=1, 3268/3.1=1, 3256/1.8=1 HB2 PRO 109 - HB2 LEU 93 lone 10 99 - 10 - ~3275=1, ~3276=1, 3268/3.1=1, 3256/1.8=1 QB GLU 76 - HB2 LEU 393 lone 7 99 - 7 - QB GLU 76 - HB2 LEU 93 lone 6 99 - 6 - HB3 GLU 60 - HB2 LEU 393 lone 5 99 - 6 - 4.2/3280=1 HB3 GLU 60 - HB2 LEU 93 lone 5 99 - 5 - HB2 ARG 103 - HB2 LEU 393 lone 4 100 - 4 - HB2 ARG 103 - HB2 LEU 93 lone 4 100 - 4 - HB3 PRO 98 - HB2 LEU 393 lone 4 99 - 4 - HB2 GLU 113 - HB2 LEU 393 lone 4 83 - 5 - HB3 PRO 98 - HB2 LEU 93 lone 4 99 - 4 - HB2 GLU 113 - HB2 LEU 93 lone 4 83 - 4 - QB GLN 82 - HB2 LEU 393 lone 2 100 - 2 - QB GLN 82 - HB2 LEU 93 lone 2 100 - 2 - HB2 GLU 81 - HB2 LEU 393 lone 2 89 - 2 - HB2 GLU 81 - HB2 LEU 93 lone 2 89 - 2 - HB3 PRO 126 - HB2 LEU 393 lone 1 92 - 1 - HB3 PRO 126 - HB2 LEU 93 lone 1 92 - 1 - QB ARG 123 - HB2 LEU 393 lone 1 76 - 2 - QB ARG 123 - HB2 LEU 93 lone 1 76 - 2 - HB2 GLU 53 - HB2 LEU 393 lone 1 76 - 2 - HB2 GLU 53 - HB2 LEU 93 lone 1 76 - 2 - QB GLU 54 - HB2 LEU 393 lone 1 81 - 1 - QB GLU 54 - HB2 LEU 93 lone 1 81 - 1 - Peak 395 from c13no.peaks (0.93, 1.93, 41.68 ppm; 3.57 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 93 + HB2 LEU 93 OK 100 100 - 100 - 3.1=100 QD1 LEU 93 + HB2 LEU 393 OK 82 100 - 82 - 3271=11, 3254/1.8=11, 2.1/396=9, 2.1/394=8...(39) HB3 LEU 96 - HB2 LEU 393 OK 36 92 - 39 - 3.2/3258=7, ~3260=4, ~3261=4, 3254/1.8=4...(14) HB3 LEU 96 - HB2 LEU 93 OK 35 92 - 38 - 3.2/3258=6, ~3260=4, ~3261=4, 3254/1.8=4...(14) QD1 LEU 118 - HB2 LEU 393 OK 17 100 - 16 - 3923/4.0=3, 3254/1.8=2, 3930=2, 2.1/3929=1 QD1 LEU 118 - HB2 LEU 93 OK 16 100 - 16 - 3923/4.0=3, 3254/1.8=2, 3930=2, 390/2.9=1 QD2 LEU 118 - HB2 LEU 393 OK 11 83 - 13 - 2.1/3930=1, 3929=1, ~3254=1 QD2 LEU 118 - HB2 LEU 93 OK 11 83 - 13 - 2.1/3930=1, 3929=1, ~3254=1 ?HB3 LEU 73 - HB2 LEU 393 lone 4 100 - 4 - ?HB3 LEU 73 - HB2 LEU 93 lone 4 100 - 4 - QG1 VAL 88 - HB2 LEU 393 lone 4 63 - 6 - 2769/7.2=1 QG1 VAL 88 - HB2 LEU 93 lone 4 63 - 6 - 2769/6.7=2 Peak 396 from c13no.peaks (0.80, 1.93, 41.68 ppm; 3.72 A): 2 out of 10 assignments used, quality = 1.00: * QD2 LEU 93 + HB2 LEU 93 OK 100 100 - 100 - 3.1=100 QD2 LEU 93 + HB2 LEU 393 OK 85 100 - 85 - 3251/1.8=12, 3267=12, 2.1/3271=10, 391/3.0=9...(41) QD1 LEU 45 - HB2 LEU 393 OK 22 78 - 28 - 3.1/3257=2, 391/3.0=2, 3251/1.8=2, ~3274=2...(10) QD1 LEU 45 - HB2 LEU 93 OK 22 78 - 28 - 3.1/3257=2, 391/2.9=2, ~3274=2, 3251/1.8=2...(11) HG LEU 73 - HB2 LEU 393 OK 19 99 - 19 - 3251/1.8=2, 391/3.0=2, 3.0/3258=2, ~1923=1...(7) HG LEU 73 - HB2 LEU 93 OK 18 99 - 18 - 3251/1.8=2, 391/2.9=2, 3.0/3258=2, ~1923=1...(7) ?HB3 LEU 73 - HB2 LEU 393 OK 15 98 - 15 - 767/4.0=3, 3251/1.8=2, 391/3.0=2, 1180/4.6=2...(6) ?HB3 LEU 73 - HB2 LEU 93 OK 13 98 - 14 - 767/4.0=3, 3251/1.8=2, 391/2.9=2, 1180/4.6=2...(6) QD1 LEU 89 - HB2 LEU 393 lone 6 87 - 7 - QD1 LEU 89 - HB2 LEU 93 lone 6 87 - 7 - 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): 2 out of 16 assignments used, quality = 1.00: * QB ALA 95 + HA ALA 95 OK 100 100 - 100 - 2.1=100 QB ALA 95 + HA ALA 395 OK 46 100 - 46 - 400=13, 1111/3.0=7, 2.9/448=6, 3.6/459=5...(14) QB ALA 43 - HA ALA 395 lone 5 100 - 5 - QB ALA 43 - HA ALA 95 lone 4 100 - 4 - HG LEU 45 - HA ALA 95 lone 4 100 - 4 - HG LEU 45 - HA ALA 395 lone 4 100 - 4 - QG ARG 66 - HA ALA 395 lone 4 81 - 5 - ~3310=1 QG ARG 66 - HA ALA 95 lone 4 81 - 5 - ~3310=1 QG ARG 48 - HA ALA 395 lone 2 99 - 2 - QG ARG 48 - HA ALA 95 lone 2 99 - 2 - HG2 LYS 80 - HA ALA 395 lone 2 97 - 2 - HG2 LYS 80 - HA ALA 95 lone 2 97 - 2 - QG ARG 74 - HA ALA 395 lone 1 68 - 2 - QG ARG 74 - HA ALA 95 lone 1 68 - 2 - ?HB3 LEU 73 - HA ALA 95 lone 0 47 - 0 - ?HB3 LEU 73 - HA ALA 395 lone 0 47 - 0 - Peak 400 from c13no.peaks (4.50, 1.61, 20.52 ppm; 2.91 A): 1 out of 6 assignments used, quality = 1.00: * HA ALA 95 + QB ALA 95 OK 100 100 - 100 - 2.1=100 HA ALA 95 - QB ALA 395 OK 40 100 - 40 - 399=10, 3.0/1111=6, 448/2.9=5, 459/3.6=4...(13) HA LEU 87 - QB ALA 395 lone 5 100 - 5 - HA LEU 87 - QB ALA 95 lone 5 100 - 5 - HA PRO 38 - QB ALA 395 lone 2 73 - 2 - HA PRO 38 - QB ALA 95 lone 1 73 - 2 - Peak 401 from c13no.peaks (1.61, 1.61, 20.52 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QB ALA 95 + QB ALA 95 OK 100 100 - 100 Peak 402 from c13no.peaks (4.16, 4.16, 66.36 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA PRO 98 + HA PRO 98 OK 100 100 - 100 Peak 403 from c13no.peaks (2.40, 4.16, 66.36 ppm; 3.21 A): 2 out of 20 assignments used, quality = 1.00: * HB2 PRO 98 + HA PRO 98 OK 100 100 - 100 - 2.3=100 HB2 PRO 98 + HA PRO 398 OK 65 100 - 65 - 406=11, 408/2.3=8, 1.8/404=7, 3.0/405=7...(22) HG2 GLN 101 - HA PRO 398 OK 25 71 - 35 - 3.9/3433=5, 3518/4.5=3, 5.1/3437=3, 4.9/3438=3...(11) HG2 GLN 101 - HA PRO 98 OK 23 71 - 33 - 3.9/3433=5, 3518/4.5=3, 5.1/3437=3, 3.4/3436=3...(11) HB2 PRO 58 - HA PRO 398 OK 19 99 - 20 - 2137=5, 2.3/1096=2, 411/2.3=2, 1.8/1082=1...(7) HB2 PRO 58 - HA PRO 98 OK 19 99 - 19 - 2137=5, 2.3/1096=2, 411/2.3=2, 1.8/1082=1...(7) QG GLN 105 - HA PRO 398 OK 15 100 - 15 - 2.1/1082=2, 5.4/3578=1, 4.2/513=1 QG GLN 105 - HA PRO 98 OK 14 100 - 14 - 2.1/1082=2, 5.4/3578=1, 4.2/513=1 HG2 GLU 60 - HA PRO 398 lone 2 99 - 2 - HG2 GLU 60 - HA PRO 98 lone 2 99 - 2 - HG2 GLU 114 - HA PRO 398 lone 2 98 - 2 - HG2 GLU 114 - HA PRO 98 lone 2 98 - 2 - HG2 GLU 76 - HA PRO 398 lone 2 96 - 2 - HG2 GLU 76 - HA PRO 98 lone 1 96 - 2 - HG2 GLU 67 - HA PRO 398 lone 1 71 - 2 - HG2 GLU 67 - HA PRO 98 lone 1 71 - 2 - HG2 GLU 85 - HA PRO 398 lone 1 98 - 1 - HG2 GLU 85 - HA PRO 98 lone 1 98 - 1 - HG2 GLU 81 - HA PRO 398 lone 1 87 - 1 - HG2 GLU 81 - HA PRO 98 lone 1 87 - 1 - Peak 404 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 2 out of 32 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 - 100 - 2.3=100 HB3 PRO 98 + HA PRO 398 OK 62 100 - 62 - 408/2.3=8, 1.8/406=8, 3.0/405=7, 410=7...(20) HB2 ARG 103 - HA PRO 398 OK 21 99 - 21 - 5.5/3448=3, 6.3/3437=2, 446=2, 4.0/3435=2...(10) HB2 ARG 103 - HA PRO 98 OK 20 99 - 21 - 5.5/3448=3, 6.3/3437=2, 446=2, 4.0/3435=2...(9) HB VAL 104 - HA PRO 398 OK 16 76 - 21 - 1.9/3578=3, 3.0/3570=2, 410=2, 408/2.3=1...(9) HB VAL 104 - HA PRO 98 OK 15 76 - 20 - 1.9/3578=3, 3.0/3570=2, 410=2, 408/2.3=1...(8) HB2 PRO 109 - HA PRO 398 OK 10 100 - 10 - 3692=2, 3.0/3433=2, 1.8/3691=1 HB2 PRO 109 - HA PRO 98 OK 10 100 - 10 - 3692=2, 3.0/3433=2, 1.8/3691=1 HG LEU 93 - HA PRO 398 lone 4 99 - 4 - HG LEU 93 - HA PRO 98 lone 4 99 - 4 - HB3 PRO 126 - HA PRO 398 lone 3 99 - 3 - HB3 PRO 126 - HA PRO 98 lone 3 99 - 3 - HB3 GLU 60 - HA PRO 398 lone 2 90 - 3 - HB3 GLU 60 - HA PRO 98 lone 2 90 - 3 - QB GLU 76 - HA PRO 398 lone 2 100 - 2 - QB GLU 76 - HA PRO 98 lone 2 100 - 2 - QG PRO 75 - HA PRO 98 lone 2 100 - 2 - QG PRO 75 - HA PRO 398 lone 2 100 - 2 - QB GLU 54 - HA PRO 398 lone 2 60 - 3 - QB GLU 54 - HA PRO 98 lone 2 60 - 3 - QB ARG 70 - HA PRO 398 lone 1 97 - 1 - QB ARG 70 - HA PRO 98 lone 1 97 - 1 - QB ARG 123 - HA PRO 398 lone 1 92 - 1 - QB ARG 123 - HA PRO 98 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 98 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 398 lone 1 92 - 1 - HB2 GLU 81 - HA PRO 398 lone 1 71 - 1 - HB2 GLU 81 - HA PRO 98 lone 1 71 - 1 - QB GLN 82 - HA PRO 398 lone 1 97 - 1 - QB GLN 82 - HA PRO 98 lone 1 97 - 1 - HB2 GLU 113 - HA PRO 398 lone 0 63 - 1 - HB2 GLU 113 - HA PRO 98 lone 0 63 - 1 - Peak 405 from c13no.peaks (3.90, 4.16, 66.36 ppm; 4.26 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 98 + HA PRO 98 OK 100 100 - 100 - 3.6=100 HD2 PRO 98 + HA PRO 398 OK 75 100 - 75 - 409/2.3=16, 413/2.3=14, 2.5/3434=13, 2.3/1096=11...(18) HA ALA 116 - HA PRO 398 lone 5 65 - 7 - 3.0/3438=2, ~1622=1, 409/2.3=1 HA ALA 116 - HA PRO 98 lone 5 65 - 7 - 3.0/3438=2, ~1622=1, 409/2.3=1 HA LEU 65 - HA PRO 398 lone 3 83 - 3 - HA LEU 65 - HA PRO 98 lone 3 83 - 3 - Peak 406 from c13no.peaks (4.16, 2.40, 32.61 ppm; 3.26 A): 2 out of 16 assignments used, quality = 1.00: * HA PRO 98 + HB2 PRO 98 OK 100 100 - 100 - 2.3=100 HA PRO 98 + HB2 PRO 398 OK 65 100 - 66 - 403=11, 2.3/408=8, 404/1.8=8, 405/3.0=7...(21) HA GLU 99 - HB2 PRO 398 OK 37 97 - 38 - 3.0/3440=6, 2030/4.1=6, ~3441=4, ~3439=4...(16) HA GLU 99 - HB2 PRO 98 OK 35 97 - 36 - 5.4=22, ~3444=3, 410/1.8=3, ~3445=3...(7) HA ARG 103 - HB2 PRO 398 OK 10 81 - 13 - ~3435=1, 443/1.8=1 HA ARG 103 - HB2 PRO 98 poor 10 81 - 12 - ~3435=1, 443/1.8=1 HA ALA 102 - HB2 PRO 398 poor 9 60 - 16 - ~3448=4, ~3437=3, ~484=1, 2.1/1796=1 HA ALA 102 - HB2 PRO 98 poor 9 60 - 15 - ~3448=4, ~3437=3 HD2 PRO 112 - HB2 PRO 398 lone 3 63 - 4 - HD2 PRO 112 - HB2 PRO 98 lone 3 63 - 4 - HA PHE 50 - HB2 PRO 398 lone 3 83 - 3 - HA PHE 50 - HB2 PRO 98 lone 2 83 - 3 - HA ARG 74 - HB2 PRO 398 lone 1 60 - 2 - HA ARG 74 - HB2 PRO 98 lone 1 60 - 2 - HA LEU 86 - HB2 PRO 398 lone 1 60 - 1 - HA LEU 86 - HB2 PRO 98 lone 1 60 - 1 - 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): 2 out of 32 assignments used, quality = 1.00: * HB3 PRO 98 + HB2 PRO 98 OK 100 100 - 100 - 1.8=100 HB3 PRO 98 + HB2 PRO 398 OK 48 100 - 48 - 411=8, 3.0/409=5, 413/3.0=5, 2.3/406=5...(19) HB VAL 104 - HB2 PRO 398 poor 9 76 - 12 - 411=1, ~3578=1, 1083/2.3=1 HB VAL 104 - HB2 PRO 98 poor 8 76 - 11 - 411=1, ~3578=1, 1083/2.3=1 HB2 ARG 103 - HB2 PRO 398 lone 7 99 - 7 - 1083/2.3=1 HB2 ARG 103 - HB2 PRO 98 lone 7 99 - 7 - 1083/2.3=1 HB2 PRO 109 - HB2 PRO 398 lone 6 100 - 6 - 3692/2.3=1 HB2 PRO 109 - HB2 PRO 98 lone 6 100 - 5 - 3692/2.3=1 HB3 PRO 126 - HB2 PRO 398 lone 2 99 - 2 - HG LEU 93 - HB2 PRO 398 lone 2 99 - 2 - HG LEU 93 - HB2 PRO 98 lone 2 99 - 2 - HB3 PRO 126 - HB2 PRO 98 lone 2 99 - 2 - HB3 GLU 60 - HB2 PRO 98 lone 2 90 - 2 - HB3 GLU 60 - HB2 PRO 398 lone 2 90 - 2 - QB GLU 54 - HB2 PRO 98 lone 1 60 - 2 - QB GLU 54 - HB2 PRO 398 lone 1 60 - 2 - QB GLU 76 - HB2 PRO 98 lone 1 100 - 1 - QB GLU 76 - HB2 PRO 398 lone 1 100 - 1 - QG PRO 75 - HB2 PRO 98 lone 1 100 - 1 - QG PRO 75 - HB2 PRO 398 lone 1 100 - 1 - QB ARG 123 - HB2 PRO 398 lone 1 92 - 1 - HB2 GLU 81 - HB2 PRO 398 lone 1 71 - 1 - HB2 GLU 81 - HB2 PRO 98 lone 1 71 - 1 - QB ARG 70 - HB2 PRO 98 lone 1 97 - 1 - QB ARG 70 - HB2 PRO 398 lone 1 97 - 1 - HB2 GLU 53 - HB2 PRO 398 lone 1 92 - 1 - QB ARG 123 - HB2 PRO 98 lone 1 92 - 1 - HB2 GLU 53 - HB2 PRO 98 lone 1 92 - 1 - QB GLN 82 - HB2 PRO 98 lone 1 97 - 1 - QB GLN 82 - HB2 PRO 398 lone 1 97 - 1 - HB2 GLU 113 - HB2 PRO 398 lone 0 63 - 1 - HB2 GLU 113 - HB2 PRO 98 lone 0 63 - 1 - Peak 409 from c13no.peaks (3.90, 2.40, 32.61 ppm; 3.84 A): 2 out of 6 assignments used, quality = 1.00: * HD2 PRO 98 + HB2 PRO 98 OK 100 100 - 100 - 3.0=100 HD2 PRO 98 + HB2 PRO 398 OK 75 100 - 75 - 413/1.8=13, 405/2.3=11, 3.0/408=9, 3446/5.0=8...(27) HA ALA 116 - HB2 PRO 98 lone 5 65 - 8 - 2.1/1622=1 HA ALA 116 - HB2 PRO 398 lone 5 65 - 8 - 2.1/1622=1 HA LEU 65 - HB2 PRO 398 lone 2 83 - 2 - HA LEU 65 - HB2 PRO 98 lone 2 83 - 2 - Peak 410 from c13no.peaks (4.16, 1.99, 32.61 ppm; 3.41 A): 2 out of 32 assignments used, quality = 1.00: * HA PRO 98 + HB3 PRO 98 OK 100 100 - 100 - 2.3=100 HA PRO 98 + HB3 PRO 398 OK 70 100 - 70 - 1083=10, 2.3/408=9, 406/1.8=9, 405/3.0=8...(21) HA GLU 99 - HB3 PRO 398 OK 43 97 - 44 - 3.0/3441=7, 2030/4.1=6, ~3440=5, 406/1.8=5...(18) HA GLU 99 - HB3 PRO 98 OK 41 97 - 42 - 5.4=26, 406/1.8=5, ~3444=4, ~3445=3...(8) HA ARG 103 - HB VAL 104 OK 20 53 - 38 - 6.6=14, 3578/1.9=6, 3.6/728=4, 3570/3.0=3...(13) HA PRO 98 - HB VAL 404 OK 18 74 - 24 - 3578/1.9=4, 404=3, 3570/3.0=2, ~3596=2...(10) HA PRO 98 - HB VAL 104 OK 17 74 - 23 - 3578/1.9=4, 404=2, 3570/3.0=2, 2.3/408=2...(9) HA ARG 103 - HB VAL 404 OK 13 53 - 26 - 3578/1.9=5, 739/3.9=2, 3.6/728=2, 3570/3.0=2...(11) HA ARG 103 - HB3 PRO 398 OK 12 81 - 16 - ~3435=2, 443=1, 406/1.8=1, 3.0/3442=1 HA ARG 103 - HB3 PRO 98 OK 12 81 - 15 - ~3435=2, 443=1, 406/1.8=1, 3.0/3442=1 HA ALA 102 - HB3 PRO 398 OK 11 60 - 19 - ~3448=5, ~3437=4, 406/1.8=1, ~484=1 HA ALA 102 - HB3 PRO 98 OK 11 60 - 18 - ~3448=4, ~3437=4, 406/1.8=1, ~484=1 HA ALA 102 - HB VAL 104 OK 10 37 - 27 - ~3593=7, 8.4=7, ~3586=3, 1586/1.9=3...(9) HA GLU 99 - HB VAL 404 poor 9 69 - 13 - 3578/1.9=2, ~3587=2, 3570/3.0=1, 513/4.4=1 HA GLU 99 - HB VAL 104 poor 9 69 - 13 - 3578/1.9=2, ~3587=2, 3570/3.0=1, 3.0/3441=1 HA ALA 102 - HB VAL 404 poor 8 37 - 22 - ~3593=6, 513/4.4=3, ~3586=3, 1586/1.9=3...(6) HD2 PRO 112 - HB3 PRO 398 lone 3 63 - 5 - HA PHE 50 - HB3 PRO 398 lone 3 83 - 3 - HD2 PRO 112 - HB3 PRO 98 lone 3 63 - 4 - HA PHE 50 - HB3 PRO 98 lone 3 83 - 3 - HA LEU 86 - HB VAL 104 lone 2 37 - 5 - HA LEU 86 - HB VAL 404 lone 2 37 - 4 - HD2 PRO 112 - HB VAL 404 lone 1 39 - 3 - HA ARG 74 - HB3 PRO 398 lone 1 60 - 2 - HA ARG 74 - HB3 PRO 98 lone 1 60 - 2 - HD2 PRO 112 - HB VAL 104 lone 1 39 - 3 - HA LEU 86 - HB3 PRO 398 lone 1 60 - 2 - HA ARG 74 - HB VAL 404 lone 1 37 - 3 - HA LEU 86 - HB3 PRO 98 lone 1 60 - 2 - HA ARG 74 - HB VAL 104 lone 1 37 - 3 - HA PHE 50 - HB VAL 404 lone 1 55 - 1 - HA PHE 50 - HB VAL 104 lone 1 55 - 1 - Peak 411 from c13no.peaks (2.40, 1.99, 32.61 ppm; 2.74 A): 2 out of 40 assignments used, quality = 1.00: * HB2 PRO 98 + HB3 PRO 98 OK 100 100 - 100 - 1.8=100 HB2 PRO 98 + HB3 PRO 398 OK 52 100 - 52 - 408=11, 409/3.0=6, 3.0/413=5, 406/2.3=5...(19) HB2 PRO 58 - HB3 PRO 398 OK 14 99 - 15 - 2137/2.3=3 HB2 PRO 58 - HB3 PRO 98 OK 14 99 - 14 - 2137/2.3=3 QG GLN 105 - HB VAL 104 OK 14 74 - 18 - 7.2=5, 3605/4.4=3, ~3601=3, ~3600=2...(7) HG2 GLN 101 - HB3 PRO 398 OK 11 71 - 15 - 3518/5.0=2, 403/2.3=2, ~4094=1, ~3436=1...(6) HG2 GLN 101 - HB3 PRO 98 OK 10 71 - 14 - 3518/5.0=2, 403/2.3=2, ~4094=1, ~3436=1 HB2 PRO 98 - HB VAL 404 poor 9 74 - 12 - 408=2, ~3578=1, 2.3/1083=1 HB2 PRO 98 - HB VAL 104 poor 9 74 - 12 - 408=2, ~3578=1, 2.3/404=1 QG GLN 105 - HB VAL 404 poor 8 74 - 11 - 3605/4.4=2, ~3595=2, ~3600=2, ~3601=2 QG GLN 105 - HB3 PRO 398 lone 7 100 - 7 - 403/2.3=1 QG GLN 105 - HB3 PRO 98 lone 7 100 - 7 - 403/2.3=1 HG2 GLN 101 - HB VAL 404 poor 5 45 - 11 - 3504/1.9=1, 1.8/4099=1, 3.9/3598=1, 8.7/3594=1 HG2 GLN 101 - HB VAL 104 lone 4 45 - 10 - 3504/1.9=1, 1.8/4099=1, 3.9/3598=1 HB2 PRO 58 - HB VAL 404 lone 2 72 - 3 - HB2 PRO 58 - HB VAL 104 lone 2 72 - 2 - HG2 GLU 60 - HB VAL 404 lone 2 72 - 2 - HG2 GLU 60 - HB VAL 104 lone 1 72 - 2 - HG2 GLU 60 - HB3 PRO 398 lone 1 99 - 1 - HG2 GLU 60 - HB3 PRO 98 lone 1 99 - 1 - HG2 GLU 76 - HB3 PRO 398 lone 1 96 - 1 - HG2 GLU 76 - HB3 PRO 98 lone 1 96 - 1 - HG2 GLU 114 - HB3 PRO 398 lone 1 98 - 1 - HG2 GLU 114 - HB3 PRO 98 lone 1 98 - 1 - HG2 GLU 85 - HB3 PRO 398 lone 1 98 - 1 - HG2 GLU 85 - HB3 PRO 98 lone 1 98 - 1 - HG2 GLU 114 - HB VAL 404 lone 1 70 - 1 - HG2 GLU 114 - HB VAL 104 lone 1 70 - 1 - HG2 GLU 81 - HB3 PRO 398 lone 1 87 - 1 - HG2 GLU 81 - HB3 PRO 98 lone 1 87 - 1 - HG2 GLU 76 - HB VAL 404 lone 1 67 - 1 - HG2 GLU 67 - HB3 PRO 398 lone 1 71 - 1 - HG2 GLU 76 - HB VAL 104 lone 1 67 - 1 - HG2 GLU 67 - HB3 PRO 98 lone 1 71 - 1 - HG2 GLU 85 - HB VAL 104 lone 1 70 - 1 - HG2 GLU 85 - HB VAL 404 lone 1 70 - 1 - HG2 GLU 67 - HB VAL 404 lone 0 45 - 1 - HG2 GLU 67 - HB VAL 104 lone 0 45 - 1 - HG2 GLU 81 - HB VAL 404 lone 0 58 - 0 - HG2 GLU 81 - HB VAL 104 lone 0 58 - 0 - Peak 412 from c13no.peaks (1.99, 1.99, 32.61 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 PRO 98 + HB3 PRO 98 OK 100 100 - 100 HB VAL 104 + HB VAL 104 OK 49 49 - 100 Peak 413 from c13no.peaks (3.90, 1.99, 32.61 ppm; 3.81 A): 2 out of 12 assignments used, quality = 1.00: * HD2 PRO 98 + HB3 PRO 98 OK 100 100 - 100 - 3.0=100 HD2 PRO 98 + HB3 PRO 398 OK 74 100 - 74 - 409/1.8=15, 405/2.3=11, 3.0/408=9, 3446/5.0=8...(25) HD2 PRO 98 - HB VAL 404 poor 10 74 - 13 - ~3596=2, 3.0/408=2, ~3595=2, 3.6/404=2...(6) HD2 PRO 98 - HB VAL 104 poor 9 74 - 13 - ~3596=2, 3.0/408=1, 3.6/404=1, ~3595=1 HA ALA 116 - HB3 PRO 98 lone 5 65 - 7 - ~1622=1, 409/1.8=1 HA ALA 116 - HB3 PRO 398 lone 5 65 - 7 - ~1622=1, 409/1.8=1 HA LEU 65 - HB3 PRO 398 lone 2 83 - 2 - HA LEU 65 - HB3 PRO 98 lone 2 83 - 2 - HA LEU 65 - HB VAL 404 lone 1 55 - 2 - HA LEU 65 - HB VAL 104 lone 1 55 - 2 - HA ALA 116 - HB VAL 104 lone 0 41 - 1 - HA ALA 116 - HB VAL 404 lone 0 41 - 1 - 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 48 assignments used, quality = 1.00: * QB GLU 99 + HA GLU 99 OK 100 100 - 100 - 2.5=100 QB GLU 99 - HA GLU 399 OK 45 100 - 45 - 417=7, 3452/3.0=6, 2.1/416=6, 3.4/2030=5...(17) HG3 GLN 101 - HA GLU 399 OK 24 99 - 24 - 4.9/2032=2, 1.8/4095=2, 4094=2, ~1192=2...(11) HG3 GLN 101 - HA GLU 99 OK 21 99 - 21 - 4.9/2032=2, 1.8/4095=2, 4102/3.6=1, 4094=1...(11) HB2 GLN 101 - HA GLU 399 OK 21 97 - 22 - 4.1/2032=2, 3532/3.6=2, 2.9/4094=2, 2.9/4095=2...(9) HB3 PRO 97 - HA GLU 99 OK 18 97 - 19 - 6.4=8, ~1190=3, 1191/3.0=2, 7.5/1411=1 HB3 PRO 97 - HA GLU 399 OK 17 97 - 18 - ~1190=4, 1191/3.0=2, 6.2/2030=2, 3371/7.2=1 HB2 GLN 101 - HA GLU 99 OK 16 97 - 17 - 4.1/2032=3, 3532/3.6=2, 2.9/4094=1, 4.6/2033=1...(7) HB2 GLU 41 - HA GLU 399 OK 12 99 - 13 - 2936/3.0=7, 2936/2030=1, 26/3.4=1 HB2 GLU 41 - HA GLU 99 OK 12 99 - 12 - 2936/3.0=7, 26/3.4=1 HG LEU 68 - HA PHE 350 poor 10 84 - 12 - ~2013=2, ~2009=2, ~778=2, ~2509=2...(7) HG LEU 68 - HA PHE 50 poor 9 84 - 11 - ~2013=2, ~2009=2, ~778=2, ~2509=2...(7) QB GLU 99 - HA PHE 350 lone 3 86 - 4 - QB GLU 99 - HA PHE 50 lone 3 86 - 3 - HB3 PRO 97 - HA PHE 350 lone 2 79 - 3 - HB3 PRO 97 - HA PHE 50 lone 2 79 - 3 - HB3 PRO 58 - HA GLU 399 lone 2 60 - 3 - 1.8/2137=1 HB3 PRO 58 - HA GLU 99 lone 2 60 - 3 - 1.8/2137=1 HB2 GLU 125 - HA GLU 399 lone 2 95 - 2 - HB2 GLU 125 - HA GLU 99 lone 1 95 - 2 - QG PRO 126 - HA GLU 399 lone 1 78 - 2 - HB2 GLN 101 - HA PHE 350 lone 1 79 - 2 - QG PRO 126 - HA GLU 99 lone 1 78 - 2 - HB2 GLN 101 - HA PHE 50 lone 1 79 - 2 - HG3 GLN 101 - HA PHE 350 lone 1 83 - 2 - HG3 GLN 101 - HA PHE 50 lone 1 83 - 2 - QB GLU 54 - HA PHE 50 lone 1 47 - 2 - HG LEU 68 - HA GLU 399 lone 1 99 - 1 - HB2 GLU 113 - HA GLU 399 lone 1 60 - 2 - HB2 GLU 113 - HA GLU 99 lone 1 60 - 2 - QB GLU 54 - HA PHE 350 lone 1 47 - 2 - HG LEU 68 - HA GLU 99 lone 1 99 - 1 - QG PRO 38 - HA GLU 399 lone 1 100 - 1 - QG PRO 38 - HA GLU 99 lone 1 100 - 1 - QG PRO 38 - HA PHE 350 lone 1 86 - 1 - QG PRO 38 - HA PHE 50 lone 1 86 - 1 - HB2 GLU 113 - HA PHE 50 lone 1 45 - 1 - HB2 GLU 113 - HA PHE 350 lone 1 45 - 1 - QB GLU 54 - HA GLU 399 lone 0 63 - 1 - QB GLU 54 - HA GLU 99 lone 0 63 - 1 - HB3 PRO 58 - HA PHE 350 lone 0 45 - 1 - HB3 PRO 58 - HA PHE 50 lone 0 45 - 1 - HB2 GLU 41 - HA PHE 350 lone 0 84 - 0 - HB2 GLU 41 - HA PHE 50 lone 0 84 - 0 - HB2 GLU 125 - HA PHE 350 lone 0 77 - 0 - HB2 GLU 125 - HA PHE 50 lone 0 77 - 0 - QG PRO 126 - HA PHE 50 lone 0 61 - 0 - QG PRO 126 - HA PHE 350 lone 0 61 - 0 - Peak 416 from c13no.peaks (2.34, 4.15, 59.94 ppm; 3.37 A): 2 out of 24 assignments used, quality = 1.00: * QG GLU 99 + HA GLU 99 OK 100 100 - 100 - 3.4=100 QG GLU 99 + HA GLU 399 OK 53 100 - 53 - 1411=9, 419/2.5=8, 3451/3.0=7, 2.1/417=6...(20) HG2 GLU 41 - HA GLU 399 poor 8 78 - 10 - ~2936=4, 3.0/415=1, 3.0/2651=1 HG2 GLU 41 - HA GLU 99 poor 8 78 - 10 - ~2936=4, 3.0/415=1 HB VAL 88 - HA GLU 399 lone 6 92 - 6 - 1613/5.7=1 HB VAL 88 - HA GLU 99 lone 5 92 - 6 - QG GLU 99 - HA PHE 350 lone 4 86 - 5 - QG GLU 99 - HA PHE 50 lone 4 86 - 4 - HB2 LEU 87 - HA GLU 399 lone 3 97 - 3 - HB2 LEU 87 - HA GLU 99 lone 3 97 - 3 - HG3 GLU 60 - HA GLU 399 lone 3 90 - 3 - HG3 GLU 60 - HA GLU 99 lone 2 90 - 3 - HB2 PRO 126 - HA GLU 399 lone 2 68 - 4 - HB2 PRO 126 - HA GLU 99 lone 2 68 - 3 - HB2 LEU 87 - HA PHE 50 lone 1 79 - 1 - HB2 LEU 87 - HA PHE 350 lone 1 79 - 1 - HG3 GLU 60 - HA PHE 50 lone 1 72 - 1 - HG3 GLU 60 - HA PHE 350 lone 1 72 - 1 - HB VAL 88 - HA PHE 50 lone 0 74 - 1 - HB VAL 88 - HA PHE 350 lone 0 74 - 1 - HG2 GLU 41 - HA PHE 350 lone 0 61 - 0 - HG2 GLU 41 - HA PHE 50 lone 0 61 - 0 - HB2 PRO 126 - HA PHE 50 lone 0 52 - 0 - HB2 PRO 126 - HA PHE 350 lone 0 52 - 0 - Peak 417 from c13no.peaks (4.15, 2.04, 28.97 ppm; 2.93 A): 2 out of 24 assignments used, quality = 1.00: * HA GLU 99 + QB GLU 99 OK 100 100 - 100 - 2.5=100 HA GLU 99 + QB GLU 399 OK 49 100 - 49 - 3.0/3452=7, 415=6, 416/2.1=6, 2030/3.3=6...(19) HA PRO 98 - QB GLU 399 OK 33 97 - 34 - 3.6/3452=6, 3439/3.3=4, 1411/2.1=3, ~3440=3...(15) HA PRO 98 - QB GLU 99 OK 31 97 - 31 - 5.2=17, 3.6/1191=4, 1411/2.1=2, 3435/4.0=2...(8) HA ALA 102 - QB GLU 399 OK 13 85 - 16 - ~2033=2, 439/8.7=2, 2.9/1213=2, 3.6/3453=2...(6) HD2 PRO 112 - HB2 GLU 413 OK 13 45 - 28 - 549/3.8=3, 3771=2, 5.6/1268=2, 3760/3.0=2...(13) HA ALA 102 - QB GLU 99 OK 11 85 - 13 - ~2033=2, 2.9/1213=1, 3.6/3453=1, 1592/4.0=1 HD2 PRO 112 - HB2 GLU 113 poor 9 45 - 21 - 5.6/1268=3, 8.7/3851=2, 3771=2, 3760/3.0=1...(7) HD2 PRO 112 - QB GLU 399 lone 5 87 - 6 - 1.8/3759=1 HD2 PRO 112 - QB GLU 99 lone 5 87 - 6 - 1.8/3759=1 HA PHE 50 - QB GLU 399 lone 4 97 - 4 - HA PHE 50 - QB GLU 99 lone 4 97 - 4 - HA ARG 74 - QB GLU 399 lone 3 85 - 4 - HA ARG 74 - QB GLU 99 lone 3 85 - 4 - HA ARG 74 - HB2 GLU 413 lone 2 43 - 4 - HA ARG 74 - HB2 GLU 113 lone 1 43 - 3 - HA GLU 99 - HB2 GLU 413 lone 1 59 - 2 - HA GLU 99 - HB2 GLU 113 lone 1 59 - 2 - HA PHE 50 - HB2 GLU 413 lone 1 54 - 1 - HA PHE 50 - HB2 GLU 113 lone 1 54 - 1 - HA ALA 102 - HB2 GLU 413 lone 1 43 - 1 - HA ALA 102 - HB2 GLU 113 lone 1 43 - 1 - HA PRO 98 - HB2 GLU 413 lone 0 54 - 1 - HA PRO 98 - HB2 GLU 113 lone 0 54 - 1 - Peak 418 from c13no.peaks (2.04, 2.04, 28.97 ppm; diagonal): 1 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 24 assignments used, quality = 1.00: * QG GLU 99 + QB GLU 99 OK 100 100 - 100 - 2.1=100 QG GLU 99 - QB GLU 399 OK 34 100 - 35 - 3454=7, 416/2.5=4, 4.1/3452=4, 3451/3.3=4...(13) HG2 GLU 41 - QB GLU 399 lone 4 78 - 5 - ~2936=2 HG2 GLU 41 - QB GLU 99 lone 4 78 - 5 - ~2936=2 HB VAL 88 - QB GLU 399 lone 3 92 - 3 - HB VAL 88 - QB GLU 99 lone 3 92 - 3 - HB2 LEU 87 - QB GLU 399 lone 1 97 - 1 - HB2 LEU 87 - QB GLU 99 lone 1 97 - 1 - HG3 GLU 60 - QB GLU 399 lone 1 90 - 1 - HG3 GLU 60 - QB GLU 99 lone 1 90 - 1 - HB VAL 88 - HB2 GLU 413 lone 1 49 - 2 - HB2 PRO 126 - QB GLU 399 lone 1 68 - 2 - HB VAL 88 - HB2 GLU 113 lone 1 49 - 2 - HB2 PRO 126 - QB GLU 99 lone 1 68 - 1 - HG3 GLU 60 - HB2 GLU 413 lone 1 48 - 2 - 2240/4.5=1 HG3 GLU 60 - HB2 GLU 113 lone 1 48 - 2 - 2240/4.6=1 QG GLU 99 - HB2 GLU 413 lone 1 59 - 1 - QG GLU 99 - HB2 GLU 113 lone 0 59 - 1 - HB2 LEU 87 - HB2 GLU 413 lone 0 53 - 0 - HB2 LEU 87 - HB2 GLU 113 lone 0 53 - 0 - HB2 PRO 126 - HB2 GLU 113 lone 0 33 - 0 - HB2 PRO 126 - HB2 GLU 413 lone 0 33 - 0 - HG2 GLU 41 - HB2 GLU 413 lone 0 39 - 0 - HG2 GLU 41 - HB2 GLU 113 lone 0 39 - 0 - 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 24 assignments used, quality = 1.00: * HB ILE 100 + HA ILE 100 OK 100 100 - 100 - 3.0=100 HB ILE 100 + HA ILE 400 OK 85 100 - 85 - 426=15, 2.1/1617=12, 2.9/424=11, 3.2/2732=10...(43) HG2 ARG 103 - HA ILE 400 OK 40 87 - 46 - 1.8/3549=7, 2.5/3551=6, 3548=5, 5.6/737=3...(24) HG2 ARG 103 - HA ILE 100 OK 39 87 - 46 - 1.8/3549=6, 2.5/3551=6, 3548=5, 5.6/737=3...(23) HG3 PRO 112 - HA ILE 400 OK 19 99 - 19 - 3777/3.2=2, ~3789=1, 3813/3.6=1, 627/3.9=1...(7) HG3 PRO 112 - HA ILE 100 OK 18 99 - 19 - 3777/3.2=2, ~3789=1, 3813/3.6=1, 627/3.9=1...(7) HG2 ARG 123 - HA ILE 400 OK 17 99 - 17 - 1.8/3549=2, 3548=2, 631/4.1=1, 2.5/3455=1...(7) HG2 ARG 123 - HA ILE 100 OK 17 99 - 17 - 1.8/3549=2, 3548=2, 631/4.2=1, 625/3.2=1...(7) HB3 ARG 74 - HA ILE 400 OK 16 89 - 18 - 2.5/423=2, 7.5/3462=2, 2665/3.9=1 HB3 ARG 74 - HA ILE 100 OK 16 89 - 18 - 2.5/423=2, 7.5/3462=2, 2665/3.9=1 HB3 GLU 41 - HA ILE 400 poor 9 85 - 10 - 4.0/737=1 HB3 GLU 41 - HA ILE 100 poor 9 85 - 10 - 4.0/737=1 HG LEU 86 - HA ILE 400 lone 8 98 - 9 - HG LEU 86 - HA ILE 100 lone 8 98 - 8 - HG LEU 87 - HA ILE 400 lone 8 99 - 8 - HG LEU 87 - HA ILE 100 lone 8 99 - 8 - HG LEU 84 - HA ILE 400 lone 5 100 - 5 - 2.1/3006=1 HG LEU 84 - HA ILE 100 lone 5 100 - 5 - 2.1/3006=1 HB3 ARG 124 - HA ILE 400 lone 4 90 - 5 - HB3 ARG 124 - HA ILE 100 lone 4 90 - 4 - HB3 GLU 53 - HA ILE 400 lone 2 73 - 3 - HB3 GLU 53 - HA ILE 100 lone 2 73 - 2 - HG2 GLN 91 - HA ILE 100 lone 1 76 - 2 - HG2 GLN 91 - HA ILE 400 lone 1 76 - 2 - Peak 422 from c13no.peaks (0.90, 4.01, 63.38 ppm; 3.09 A): 4 out of 20 assignments used, quality = 1.00: * QG2 ILE 100 + HA ILE 100 OK 95 100 - 95 - 3.2=90, 3.2/424=8, 3.0/2732=8, 3.2/3482=7...(24) QG2 ILE 100 + HA ILE 400 OK 68 100 - 68 - 1617=14, 3.0/2732=7, 3.2/424=7, 2.1/426=7...(38) QD1 ILE 100 + HA ILE 100 OK 59 83 - 72 - 4.2=41, 2.1/424=10, 3.0/1617=10, 2.1/3482=9...(17) QD1 ILE 100 + HA ILE 400 OK 54 83 - 65 - 2732=10, 2.1/424=9, 2.1/3482=8, 3.0/1617=7...(28) HB3 LEU 96 - HA ILE 400 OK 22 83 - 26 - ~3464=3, ~3465=3, 3335/5.4=3, ~1609=2...(11) HB3 LEU 96 - HA ILE 100 OK 22 83 - 26 - ~3464=3, ~3465=3, 3335/5.3=3, ~1609=2...(11) QQG VAL 104 - HA ILE 400 OK 18 63 - 28 - 2.9/737=5, 3597/5.4=2, 1.9/3455=2, 5.7/3549=2...(10) QQG VAL 104 - HA ILE 100 OK 17 63 - 28 - 2.9/737=5, 3597/5.3=2, 1.9/3455=2, 5.7/3549=2...(10) QG1 VAL 88 - HA ILE 400 OK 13 99 - 13 - ~1610=3, ~1613=1 QG1 VAL 88 - HA ILE 100 OK 13 99 - 13 - ~1610=3 QG2 VAL 77 - HA ILE 400 lone 6 93 - 6 - QG2 VAL 77 - HA ILE 100 lone 6 93 - 6 - QD2 LEU 86 - HA ILE 400 lone 5 97 - 5 - QG1 VAL 77 - HA ILE 400 lone 5 100 - 5 - QD2 LEU 86 - HA ILE 100 lone 5 97 - 5 - QG1 VAL 77 - HA ILE 100 lone 5 100 - 5 - ?HB3 LEU 73 - HA ILE 400 lone 3 100 - 2 - ?HB3 LEU 73 - HA ILE 100 lone 2 100 - 2 - QD2 LEU 118 - HA ILE 400 lone 2 92 - 2 - QD2 LEU 118 - HA ILE 100 lone 2 92 - 2 - Peak 423 from c13no.peaks (1.58, 4.01, 63.38 ppm; 3.98 A): 2 out of 12 assignments used, quality = 1.00: * HG12 ILE 100 + HA ILE 100 OK 100 100 - 100 - 3.9=100 HG12 ILE 100 + HA ILE 400 OK 86 100 - 86 - 3482=17, 1.8/424=15, 2.1/2732=14, 3466/3.9=11...(34) QG ARG 74 - HA ILE 400 OK 22 98 - 22 - 6.6/3462=3, 429/3.0=2, 1611/3.2=2, 2722/4.1=1...(7) QG ARG 74 - HA ILE 100 OK 21 98 - 21 - 6.6/3462=3, 429/3.0=2, 1611/3.2=1, 2722/4.2=1...(7) HB3 LEU 122 - HA ILE 400 OK 19 99 - 19 - 429/3.0=2, 2722/4.1=2, 3.1/4005=2, 1611/3.2=2...(7) HB3 LEU 122 - HA ILE 100 OK 18 99 - 19 - 429/3.0=2, 2722/4.2=2, 3.1/4005=2, 1611/3.2=2...(7) QG ARG 66 - HA ILE 400 OK 12 93 - 13 - 2412/3.2=2, 429/3.0=1, 3473/3.9=1, ~2426=1 QG ARG 66 - HA ILE 100 OK 11 93 - 12 - 2412/3.2=2, 429/3.0=1, 3473/3.9=1, ~2426=1 QB ALA 63 - HA ILE 400 lone 3 63 - 4 - 5.8/3462=2 QB ALA 63 - HA ILE 100 lone 2 63 - 4 - 5.8/3462=2 ?HB3 LEU 73 - HA ILE 400 lone 0 52 - 1 - ?HB3 LEU 73 - HA ILE 100 lone 0 52 - 1 - Peak 424 from c13no.peaks (1.17, 4.01, 63.38 ppm; 3.72 A): 2 out of 6 assignments used, quality = 0.99: * HG13 ILE 100 + HA ILE 100 OK 95 100 - 95 - 3.9=85, 2.1/2732=14, 1.8/3482=14, 3.2/1617=14...(23) HG13 ILE 100 + HA ILE 400 OK 82 100 - 82 - 2734=16, 2.1/2732=13, 1.8/3482=12, 430/3.0=10...(32) HG3 LYS 80 - HA ILE 400 OK 18 100 - 19 - 2890/3.0=6, 2891/3.6=4, 430/3.0=2, 3466/3.9=1...(6) HG3 LYS 80 - HA ILE 100 OK 18 100 - 18 - 2890/3.0=6, 2891/3.6=4, 430/3.0=2, 3466/3.9=1...(6) ?HB3 LEU 73 - HA ILE 400 lone 2 97 - 2 - ?HB3 LEU 73 - HA ILE 100 lone 2 97 - 2 - Peak 425 from c13no.peaks (0.88, 4.01, 63.38 ppm; 3.09 A): 4 out of 20 assignments used, quality = 0.99: QG2 ILE 100 + HA ILE 100 OK 79 83 - 95 - 3.2=90, 3.2/424=8, 3.0/2732=8, 3.2/3482=7...(21) * QD1 ILE 100 + HA ILE 100 OK 72 100 - 72 - 4.2=41, 2.1/424=10, 3.0/1617=10, 2.1/3482=9...(19) QD1 ILE 100 + HA ILE 400 OK 67 100 - 68 - 2732=12, 2.1/424=9, 2.1/3482=8, 3.0/1617=7...(29) QG2 ILE 100 + HA ILE 400 OK 54 83 - 65 - 1617=12, 3.0/2732=7, 3.2/424=7, 2.1/426=7...(35) QQG VAL 104 - HA ILE 400 OK 32 99 - 32 - 2.9/737=5, 3597/5.4=3, 3583/3.0=2, 1.9/3455=2...(13) QQG VAL 104 - HA ILE 100 OK 31 99 - 31 - 2.9/737=5, 3597/5.3=3, 3583/3.0=2, 1.9/3455=2...(13) QD1 LEU 122 - HA ILE 400 OK 11 97 - 12 - 4005=2, 3994/3.0=2, 4013/3.9=1, 3.1/423=1 QD1 LEU 122 - HA ILE 100 OK 11 97 - 12 - 4005=2, 3994/3.0=2, 4013/3.9=1, 3.1/423=1 QD2 LEU 122 - HA ILE 400 lone 9 96 - 10 - 2.1/4005=2, 3.1/423=1, ~3994=1 QD2 LEU 122 - HA ILE 100 lone 9 96 - 10 - 2.1/4005=2, 3.1/423=1, ~3994=1 QG1 VAL 88 - HA ILE 400 poor 8 65 - 12 - ~1610=3, ~1613=1 QG1 VAL 88 - HA ILE 100 poor 8 65 - 12 - ~1610=3 QG2 VAL 77 - HA ILE 400 lone 6 99 - 6 - QG2 VAL 77 - HA ILE 100 lone 6 99 - 6 - QD2 LEU 86 - HA ILE 400 lone 5 97 - 5 - QD2 LEU 86 - HA ILE 100 lone 5 97 - 5 - QG1 VAL 77 - HA ILE 400 lone 3 76 - 4 - QG1 VAL 77 - HA ILE 100 lone 3 76 - 4 - ?HB3 LEU 73 - HA ILE 400 lone 2 100 - 2 - ?HB3 LEU 73 - HA ILE 100 lone 2 100 - 2 - Peak 426 from c13no.peaks (4.01, 1.81, 38.78 ppm; 3.93 A): 2 out of 14 assignments used, quality = 1.00: * HA ILE 100 + HB ILE 100 OK 100 100 - 100 - 3.0=100 HA ILE 100 + HB ILE 400 OK 86 100 - 86 - 1617/2.1=12, 424/3.0=12, 2732/3.2=11, 421=10...(43) HD2 PRO 75 - HB ILE 400 OK 19 97 - 19 - 2684=2, 1617/2.1=2, 2732/3.2=2, 1.8/2677=2...(7) HD2 PRO 75 - HB ILE 100 OK 18 97 - 19 - 2684=2, 1617/2.1=2, 2732/3.2=2, 1.8/2677=2...(7) HA PHE 92 - HB ILE 100 lone 7 87 - 8 - 3231/3.2=2, 3231/2.1=1 HA PHE 92 - HB ILE 400 lone 7 87 - 8 - 3231/3.2=2, 3231/2.1=1 HB3 SER 111 - HB ILE 400 lone 7 89 - 8 - 4.6/3755=1, 4.6/3772=1 HB3 SER 111 - HB ILE 100 lone 7 89 - 7 - 4.6/3755=1, 4.6/3772=1 HB3 SER 79 - HB ILE 400 lone 4 93 - 4 - HB3 SER 79 - HB ILE 100 lone 4 93 - 4 - HA GLU 90 - HB ILE 400 lone 3 65 - 5 - HA GLU 90 - HB ILE 100 lone 3 65 - 5 - HA ARG 46 - HB ILE 400 lone 1 57 - 1 - HA ARG 46 - HB ILE 100 lone 1 57 - 1 - 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): 4 out of 20 assignments used, quality = 1.00: * QG2 ILE 100 + HB ILE 100 OK 100 100 - 100 - 2.1=100 QD1 ILE 100 + HB ILE 100 OK 71 83 - 86 - 3.2=78, 2732/3.0=6, ~2734=4, ~424=4...(15) QG2 ILE 100 + HB ILE 400 OK 69 100 - 69 - 625=9, 1617/3.0=7, 3.2/430=6, 3.2/429=6...(37) QD1 ILE 100 + HB ILE 400 OK 57 83 - 68 - 2.1/430=8, 2.1/429=7, 2723/3.0=7, 631=6...(33) HB3 LEU 96 - HB ILE 400 OK 34 83 - 41 - 3.2/3464=6, 3.2/3463=5, ~3465=4, ~1609=3...(18) HB3 LEU 96 - HB ILE 100 OK 33 83 - 40 - 3.2/3464=6, 3.2/3463=5, ~3465=4, ~1609=3...(18) QG1 VAL 88 - HB ILE 400 OK 18 99 - 18 - ~1610=5, 2.1/3457=2, ~1613=1, ~3137=1 QG1 VAL 88 - HB ILE 100 OK 18 99 - 18 - ~1610=5, 2.1/3457=1, ~1613=1, ~3137=1 QQG VAL 104 - HB ILE 400 OK 13 63 - 21 - 2.9/733=2, ~1676=2, ~737=2, 3597/6.2=1...(6) QQG VAL 104 - HB ILE 100 OK 13 63 - 20 - 2.9/733=2, ~1676=2, ~737=2, 3597/6.1=1 QD2 LEU 86 - HB ILE 400 lone 7 97 - 8 - QD2 LEU 86 - HB ILE 100 lone 7 97 - 7 - QG1 VAL 77 - HB ILE 400 lone 3 100 - 3 - QG2 VAL 77 - HB ILE 400 lone 3 93 - 3 - QG1 VAL 77 - HB ILE 100 lone 3 100 - 3 - QG2 VAL 77 - HB ILE 100 lone 3 93 - 3 - ?HB3 LEU 73 - HB ILE 400 lone 2 100 - 2 - ?HB3 LEU 73 - HB ILE 100 lone 2 100 - 2 - QD2 LEU 118 - HB ILE 400 lone 2 92 - 2 - QD2 LEU 118 - HB ILE 100 lone 2 92 - 2 - Peak 429 from c13no.peaks (1.58, 1.81, 38.78 ppm; 3.39 A): 2 out of 12 assignments used, quality = 1.00: * HG12 ILE 100 + HB ILE 100 OK 100 100 - 100 - 2.9=100 HG12 ILE 100 + HB ILE 400 OK 82 100 - 82 - 1.8/430=11, 3466/3.0=11, 627=11, 3482/3.0=8...(38) QG ARG 74 - HB ILE 400 OK 19 98 - 19 - 2660=2, 423/3.0=2, 1611/2.1=2, 2722/3.2=1 HB3 LEU 122 - HB ILE 400 OK 19 99 - 19 - 2722/3.2=2, 1611/2.1=2, 3473/3.0=2, 423/3.0=1 HB3 LEU 122 - HB ILE 100 OK 19 99 - 19 - 2722/3.2=2, 1611/2.1=2, 3473/2.9=2, 423/3.0=1 QG ARG 74 - HB ILE 100 OK 18 98 - 19 - 2660=2, 423/3.0=2, 1611/2.1=2, 2722/3.2=1 QG ARG 66 - HB ILE 400 OK 11 93 - 12 - 2412/2.1=1, 3473/3.0=1, 2722/3.2=1, ~2426=1 QG ARG 66 - HB ILE 100 OK 11 93 - 12 - 2412/2.1=1, 3473/2.9=1, 2722/3.2=1, ~2426=1 QB ALA 63 - HB ILE 400 lone 1 63 - 2 - QB ALA 63 - HB ILE 100 lone 1 63 - 1 - ?HB3 LEU 73 - HB ILE 100 lone 0 52 - 1 - ?HB3 LEU 73 - HB ILE 400 lone 0 52 - 1 - Peak 430 from c13no.peaks (1.17, 1.81, 38.78 ppm; 3.82 A): 2 out of 6 assignments used, quality = 1.00: * HG13 ILE 100 + HB ILE 100 OK 100 100 - 100 - 2.9=100 HG13 ILE 100 + HB ILE 400 OK 89 100 - 89 - 3466/3.0=13, 1.8/429=12, 2723/3.2=12, 424/3.0=11...(40) HG3 LYS 80 - HB ILE 400 OK 21 100 - 21 - 2890/3.9=5, 2891/4.3=4, 424/3.0=2, 3466/3.0=2...(7) HG3 LYS 80 - HB ILE 100 OK 20 100 - 20 - 2890/4.0=5, 2891/4.4=3, 424/3.0=2, 3466/2.9=2...(7) ?HB3 LEU 73 - HB ILE 400 lone 2 97 - 2 - ?HB3 LEU 73 - HB ILE 100 lone 2 97 - 2 - Peak 431 from c13no.peaks (0.88, 1.81, 38.78 ppm; 2.97 A): 4 out of 20 assignments used, quality = 1.00: * QD1 ILE 100 + HB ILE 100 OK 86 100 - 86 - 3.2=78, 2732/3.0=8, ~2734=4, ~424=4...(15) QG2 ILE 100 + HB ILE 100 OK 83 83 - 100 - 2.1=100 QD1 ILE 100 + HB ILE 400 OK 70 100 - 70 - 2723/3.0=8, 2.1/430=8, 631=8, 2.1/429=7...(33) QG2 ILE 100 + HB ILE 400 OK 55 83 - 67 - 625=8, 3.2/430=6, 1617/3.0=6, 3.2/429=6...(37) QQG VAL 104 - HB ILE 400 OK 24 99 - 25 - 2.9/733=2, 3597/6.2=2, ~1676=2, ~737=2...(9) QQG VAL 104 - HB ILE 100 OK 24 99 - 24 - 3597/6.1=2, 2.9/733=2, ~1676=2, ~737=2...(8) QD1 LEU 122 - HB ILE 400 OK 13 97 - 13 - 4013/3.0=1, 3.1/429=1, 3994/3.9=1, 4005/3.0=1 QD1 LEU 122 - HB ILE 100 OK 12 97 - 13 - 4013/2.9=1, 3.1/429=1, 3994/4.0=1, 4005/3.0=1 QG1 VAL 88 - HB ILE 400 OK 11 65 - 17 - ~1610=5, 2.1/3457=2, ~1613=1, ~3137=1 QG1 VAL 88 - HB ILE 100 OK 11 65 - 17 - ~1610=5, 2.1/3457=1, ~1613=1, ~3137=1 QD2 LEU 122 - HB ILE 400 OK 11 96 - 11 - 3.1/429=1, 4010/3.0=1 QD2 LEU 122 - HB ILE 100 OK 11 96 - 11 - 3.1/429=1, 4010/2.9=1 QD2 LEU 86 - HB ILE 400 lone 7 97 - 8 - QD2 LEU 86 - HB ILE 100 lone 7 97 - 7 - QG2 VAL 77 - HB ILE 400 lone 3 99 - 3 - QG2 VAL 77 - HB ILE 100 lone 3 99 - 3 - QG1 VAL 77 - HB ILE 400 lone 2 76 - 3 - QG1 VAL 77 - HB ILE 100 lone 2 76 - 3 - ?HB3 LEU 73 - HB ILE 400 lone 2 100 - 2 - ?HB3 LEU 73 - HB ILE 100 lone 2 100 - 2 - 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): 4 out of 22 assignments used, quality = 1.00: * HB2 GLN 101 + HA GLN 101 OK 100 100 - 100 - 3.0=100 HG3 GLN 101 + HA GLN 101 OK 83 100 - 83 - 3.9=54, 1.8/656=13, 3.4/475=7, ~437=6...(31) HG3 GLN 101 + HA GLN 401 OK 76 100 - 77 - 4089=14, 1.8/656=12, 2.9/3516=8, 2.9/435=8...(34) HB2 GLN 101 + HA GLN 401 OK 74 100 - 74 - 435=12, 1.8/3516=11, 2.9/4089=10, 2.9/656=9...(32) QB GLU 99 - HA GLN 401 OK 35 97 - 36 - 4.0/244=3, 5.2/3433=3, 6.3/3460=3, ~453=2...(16) QB GLU 99 - HA GLN 101 OK 32 97 - 34 - 8.2=6, 4.0/244=3, 5.2/3433=3, 6.3/3460=3...(12) HB3 PRO 97 - HA GLN 401 OK 17 78 - 22 - 5.0/3433=3, 6.6/3339=2, 6.6/3335=2, 7.1/462=2...(6) HB3 PRO 97 - HA GLN 101 OK 17 78 - 21 - 5.0/3433=3, 6.6/3339=2, 6.6/3335=2, 7.1/462=2...(6) HB2 GLU 125 - HA GLN 401 OK 11 100 - 11 - 435=2, 1.8/3516=1 HB2 GLU 125 - HA GLN 101 OK 11 100 - 11 - 435=2, 1.8/3516=1 HB3 PRO 58 - HA GLN 401 lone 6 87 - 7 - HB3 PRO 58 - HA GLN 101 lone 6 87 - 7 - HB2 GLU 41 - HA GLN 401 lone 4 100 - 4 - HB2 GLU 41 - HA GLN 101 lone 4 100 - 4 - HG LEU 68 - HA GLN 401 lone 4 89 - 4 - HG LEU 68 - HA GLN 101 lone 3 89 - 4 - QG PRO 126 - HA GLN 401 lone 3 97 - 3 - QG PRO 126 - HA GLN 101 lone 3 97 - 3 - QG PRO 38 - HA GLN 101 lone 2 97 - 2 - QG PRO 38 - HA GLN 401 lone 2 97 - 2 - HB3 PRO 38 - HA GLN 401 lone 1 76 - 1 - HB3 PRO 38 - HA GLN 101 lone 1 76 - 1 - Peak 434 from c13no.peaks (2.37, 3.56, 60.67 ppm; 3.59 A): 2 out of 16 assignments used, quality = 0.99: * HG2 GLN 101 + HA GLN 101 OK 92 98 - 94 - 3.9=76, 1.8/4089=18, 437/3.0=14, 3.4/475=9...(35) HG2 GLN 101 + HA GLN 401 OK 84 98 - 86 - 656=19, 1.8/4089=16, 2.9/3516=11, 2.9/435=11...(40) QG GLU 99 - HA GLN 101 OK 21 65 - 32 - 8.7=7, 4.3/244=4, 6.9/3460=3, 6.5/3433=3...(13) QG GLU 99 - HA GLN 401 OK 19 65 - 30 - 4.3/244=4, 6.9/3460=3, 6.5/3433=3, 2.1/433=3...(13) HG2 GLU 67 - HA GLN 401 lone 8 98 - 8 - HG2 GLU 67 - HA GLN 101 lone 7 98 - 7 - HB2 PRO 58 - HA GLN 401 poor 7 63 - 12 - HB2 PRO 58 - HA GLN 101 poor 7 63 - 12 - HG3 GLU 60 - HA GLN 401 lone 4 97 - 4 - HG3 GLU 60 - HA GLN 101 lone 4 97 - 4 - HG2 GLU 114 - HA GLN 401 lone 3 71 - 4 - HG2 GLU 114 - HA GLN 101 lone 3 71 - 4 - HG2 GLU 76 - HA GLN 401 lone 3 78 - 3 - HG2 GLU 76 - HA GLN 101 lone 3 78 - 3 - HG2 GLU 85 - HA GLN 401 lone 1 71 - 2 - HG2 GLU 85 - HA GLN 101 lone 1 71 - 2 - Peak 435 from c13no.peaks (3.56, 2.06, 29.70 ppm; 3.83 A): 2 out of 4 assignments used, quality = 1.00: * HA GLN 101 + HB2 GLN 101 OK 100 100 - 100 - 3.0=100 HA GLN 101 + HB2 GLN 401 OK 85 100 - 85 - 3516/1.8=15, 4089/3.0=14, 656/3.0=12, 471/4.1=9...(40) HA GLN 101 - HB2 GLU 425 OK 12 84 - 14 - 3516/1.8=2, 433=1 HA GLN 101 - HB2 GLU 125 OK 12 84 - 14 - 3516/1.8=2, 433=1 Peak 436 from c13no.peaks (2.06, 2.06, 29.70 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB2 GLN 101 + HB2 GLN 101 OK 100 100 - 100 HB2 GLU 125 + HB2 GLU 125 OK 84 84 - 100 Peak 437 from c13no.peaks (2.37, 2.06, 29.70 ppm; 2.86 A): 2 out of 32 assignments used, quality = 0.99: * HG2 GLN 101 + HB2 GLN 101 OK 97 98 - 99 - 2.9=98, 656/3.0=7, ~4089=5, 1194/4.6=4...(18) HG2 GLN 101 + HB2 GLN 401 OK 63 98 - 64 - 3511/1.8=8, 656/3.0=7, 4098=6, 4087/3.0=5...(33) QG GLU 99 - HB2 GLN 401 OK 11 65 - 16 - 4.3/3532=2, 3454=2, 434/3.0=1, 3454/8.3=1...(6) QG GLU 99 - HB2 GLN 101 poor 8 65 - 13 - 4.3/3532=2, 434/3.0=1, 3454=1 HG2 GLN 101 - HB2 GLU 425 lone 5 80 - 6 - HG2 GLN 101 - HB2 GLU 125 lone 5 80 - 6 - HG2 GLU 67 - HB2 GLN 401 lone 5 98 - 5 - HB2 PRO 58 - HB2 GLU 425 poor 5 46 - 10 - HB2 PRO 58 - HB2 GLU 125 lone 5 46 - 10 - HG2 GLU 67 - HB2 GLN 101 lone 5 98 - 5 - HB2 PRO 58 - HB2 GLN 401 lone 4 63 - 6 - HB2 PRO 58 - HB2 GLN 101 lone 3 63 - 6 - HG3 GLU 60 - HB2 GLN 401 lone 2 97 - 2 - HG3 GLU 60 - HB2 GLN 101 lone 2 97 - 2 - HG2 GLU 76 - HB2 GLN 401 lone 2 78 - 2 - HG2 GLU 76 - HB2 GLN 101 lone 2 78 - 2 - HG2 GLU 114 - HB2 GLN 401 lone 1 71 - 2 - HG2 GLU 114 - HB2 GLN 101 lone 1 71 - 2 - QG GLU 99 - HB2 GLU 425 lone 1 49 - 2 - QG GLU 99 - HB2 GLU 125 lone 1 49 - 1 - HG2 GLU 76 - HB2 GLU 425 lone 1 59 - 1 - HG2 GLU 76 - HB2 GLU 125 lone 1 59 - 1 - HG2 GLU 85 - HB2 GLN 401 lone 1 71 - 1 - HG2 GLU 85 - HB2 GLN 101 lone 1 71 - 1 - HG2 GLU 67 - HB2 GLU 425 lone 0 80 - 0 - HG2 GLU 67 - HB2 GLU 125 lone 0 80 - 0 - HG2 GLU 114 - HB2 GLU 425 lone 0 53 - 0 - HG2 GLU 114 - HB2 GLU 125 lone 0 53 - 0 - HG3 GLU 60 - HB2 GLU 125 lone 0 78 - 0 - HG3 GLU 60 - HB2 GLU 425 lone 0 78 - 0 - HG2 GLU 85 - HB2 GLU 425 lone 0 53 - 0 - HG2 GLU 85 - HB2 GLU 125 lone 0 53 - 0 - 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 10 assignments used, quality = 1.00: * QB ALA 102 + HA ALA 102 OK 100 100 - 100 - 2.1=100 QB ALA 102 - HA ALA 402 OK 35 100 - 35 - 440=8, 1210/3.0=6, 2.9/1593=4, 242/3.6=3...(12) HB3 LEU 118 - HA ALA 402 lone 3 83 - 4 - HB3 LEU 118 - HA ALA 102 lone 3 83 - 4 - QB ALA 42 - HA ALA 402 lone 3 100 - 3 - QB ALA 42 - HA ALA 102 lone 3 100 - 3 - QB ALA 55 - HA ALA 102 lone 2 95 - 2 - QB ALA 55 - HA ALA 402 lone 2 95 - 2 - ?HB3 LEU 73 - HA ALA 102 lone 1 71 - 1 - ?HB3 LEU 73 - HA ALA 402 lone 1 71 - 1 - Peak 440 from c13no.peaks (4.13, 1.45, 18.62 ppm; 2.56 A): 1 out of 28 assignments used, quality = 1.00: * HA ALA 102 + QB ALA 102 OK 100 100 - 100 - 2.1=100 HA ALA 102 - QB ALA 402 OK 31 100 - 31 - 439=8, 2.9/1210=5, 1593/2.9=3, ~439=2...(11) HA GLU 99 - QB ALA 402 poor 10 85 - 12 - 2033/2.9=2, 3.6/242=2, 5.3/3448=2, 415/8.7=1 HA GLU 99 - QB ALA 102 poor 9 85 - 10 - 2033/2.9=2, 5.3/3448=2, 3.6/242=2, 2032/5.8=1 HA PRO 98 - QB ALA 402 lone 6 60 - 10 - 3437/2.9=2, 3448=2, 3433/5.0=1 HA PRO 98 - QB ALA 102 lone 5 60 - 9 - 3448=2, 3437/2.9=2, 3433/4.8=1 HA ARG 74 - QB ALA 402 lone 3 100 - 3 - HD2 PRO 112 - QB ALA 402 lone 3 100 - 3 - HA ARG 74 - QB ALA 102 lone 2 100 - 2 - HD2 PRO 112 - QB ALA 102 lone 2 100 - 2 - HA PHE 50 - QB ALA 402 lone 2 98 - 2 - HA PHE 50 - QB ALA 102 lone 2 98 - 2 - HA ALA 102 - QB ALA 342 lone 2 67 - 2 - HA ALA 102 - QB ALA 42 lone 2 67 - 2 - HA GLN 64 - QB ALA 402 lone 1 96 - 1 - HA GLN 64 - QB ALA 102 lone 1 96 - 1 - HA GLN 64 - QB ALA 342 lone 1 60 - 1 - HA PHE 50 - QB ALA 342 lone 1 63 - 1 - HA PHE 50 - QB ALA 42 lone 1 63 - 1 - HA GLN 64 - QB ALA 42 lone 1 60 - 1 - HA ARG 74 - QB ALA 342 lone 0 67 - 1 - HA GLU 99 - QB ALA 342 lone 0 50 - 1 - HA ARG 74 - QB ALA 42 lone 0 67 - 1 - HA GLU 99 - QB ALA 42 lone 0 50 - 1 - HD2 PRO 112 - QB ALA 342 lone 0 67 - 0 - HD2 PRO 112 - QB ALA 42 lone 0 67 - 0 - HA PRO 98 - QB ALA 342 lone 0 33 - 0 - HA PRO 98 - QB ALA 42 lone 0 33 - 0 - 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 60 assignments used, quality = 1.00: * HB2 ARG 103 + HA ARG 103 OK 100 100 - 100 - 3.0=100 HB2 ARG 103 - HA ARG 403 OK 41 100 - 41 - 446=6, 1.8/444=5, 3568/2.9=3, 3.0/3544=3...(17) HB3 PRO 98 - HA ARG 403 OK 11 99 - 11 - ~3435=1 HB3 PRO 98 - HA ARG 103 OK 11 99 - 11 - ~3435=1 HB2 ARG 103 - HA LEU 86 poor 9 69 - 13 - 446=2, 1.8/3541=1, 1094/3.0=1 HB2 ARG 103 - HA LEU 386 poor 9 69 - 12 - 446=2, 1.8/3541=1 HB2 PRO 109 - HA LEU 86 poor 7 68 - 10 - 3692=2, 1094/3.0=1 HB2 PRO 109 - HA LEU 386 lone 6 68 - 9 - 3692=2, 1094/3.0=1 QG PRO 75 - HA LEU 86 lone 6 65 - 9 - 3264/3.6=5, 1094/3.0=1 QB ARG 70 - HA ARG 403 lone 6 89 - 7 - QG PRO 75 - HA LEU 386 lone 6 65 - 9 - 3264/3.8=5, 1094/3.0=1 HB2 PRO 109 - HA ARG 403 lone 6 100 - 6 - 3692=1, 3704/3.6=1 QB ARG 70 - HA ARG 103 lone 6 89 - 6 - HB2 PRO 109 - HA ARG 103 lone 5 100 - 5 - 3692=1, 3704/3.6=1 QB GLU 76 - HA LEU 86 lone 5 68 - 8 - 258=1 QB GLU 76 - HA LEU 386 lone 5 68 - 8 - 258=2 QB GLN 82 - HA LEU 86 lone 4 69 - 5 - 1094/3.0=2, 1086/5.8=1 QB GLU 76 - HA ARG 403 lone 4 100 - 3 - QB GLU 76 - HA ARG 103 lone 3 100 - 3 - QB GLN 82 - HA LEU 386 lone 3 69 - 5 - 1094/3.0=2 QB ARG 123 - HA ARG 403 lone 3 78 - 4 - QB ARG 123 - HA ARG 103 lone 3 78 - 3 - QB ARG 70 - HA LEU 386 lone 3 55 - 5 - QB ARG 70 - HA LEU 86 lone 3 55 - 5 - QG PRO 75 - HA ARG 403 lone 2 98 - 2 - QG PRO 75 - HA ARG 103 lone 2 98 - 2 - HG LEU 93 - HA LEU 86 lone 2 69 - 3 - 3264/3.6=1 HG LEU 93 - HA LEU 386 lone 2 69 - 3 - 3264/3.8=1 HG LEU 93 - HA ARG 403 lone 2 100 - 2 - HG LEU 93 - HA ARG 103 lone 2 100 - 2 - HB3 PRO 126 - HA LEU 86 lone 2 60 - 3 - HB3 PRO 126 - HA ARG 403 lone 2 93 - 2 - HB3 PRO 126 - HA ARG 103 lone 1 93 - 2 - QB ARG 123 - HA LEU 86 lone 1 47 - 3 - HB3 PRO 126 - HA LEU 386 lone 1 60 - 2 - QB ARG 123 - HA LEU 386 lone 1 47 - 2 - HB3 GLU 60 - HA ARG 403 lone 1 98 - 1 - HB3 GLU 60 - HA ARG 103 lone 1 98 - 1 - HB3 PRO 98 - HA LEU 386 lone 1 67 - 1 - HB3 PRO 98 - HA LEU 86 lone 1 67 - 1 - HB2 GLU 81 - HA LEU 86 lone 1 54 - 1 - HB2 GLU 81 - HA LEU 386 lone 1 54 - 1 - QB GLN 82 - HA ARG 403 lone 1 100 - 1 - QB GLN 82 - HA ARG 103 lone 1 100 - 1 - HB2 GLU 113 - HA ARG 403 lone 1 81 - 1 - HB2 GLU 113 - HA ARG 103 lone 1 81 - 1 - QB GLU 54 - HA ARG 403 lone 0 78 - 1 - QB GLU 54 - HA ARG 103 lone 0 78 - 1 - HB3 GLU 60 - HA LEU 86 lone 0 65 - 1 - HB3 GLU 60 - HA LEU 386 lone 0 65 - 1 - HB2 GLU 113 - HA LEU 386 lone 0 49 - 1 - HB2 GLU 113 - HA LEU 86 lone 0 49 - 1 - HB2 GLU 53 - HA ARG 403 lone 0 78 - 0 - HB2 GLU 53 - HA ARG 103 lone 0 78 - 0 - HB2 GLU 81 - HA ARG 403 lone 0 87 - 0 - HB2 GLU 81 - HA ARG 103 lone 0 87 - 0 - HB2 GLU 53 - HA LEU 86 lone 0 47 - 1 - HB2 GLU 53 - HA LEU 386 lone 0 47 - 1 - QB GLU 54 - HA LEU 86 lone 0 47 - 0 - QB GLU 54 - HA LEU 386 lone 0 47 - 0 - Peak 444 from c13no.peaks (1.92, 4.18, 58.27 ppm; 3.27 A): 1 out of 52 assignments used, quality = 1.00: * HB3 ARG 103 + HA ARG 103 OK 100 100 - 100 - 3.0=100 HB3 ARG 103 - HA ARG 403 OK 43 100 - 44 - 3541=6, 1.8/446=6, 3.0/3544=4, 3.3/3552=3...(21) HG LEU 118 - HA ARG 403 OK 10 85 - 12 - 2.1/887=2, 3.0/3558=2, 2.1/886=2, 888=2 HG LEU 122 - HA ARG 403 OK 10 85 - 12 - 4004=2, ~3994=2, 2.1/827=1 HG LEU 118 - HA ARG 103 OK 10 85 - 12 - 2.1/887=2, 3.0/3558=2, 2.1/886=2, 888=1 HG LEU 122 - HA ARG 103 poor 10 85 - 12 - 4004=2, ~3994=2, 2.1/827=1 HB3 ARG 103 - HA LEU 86 poor 10 69 - 14 - 3541=2, 1.8/446=2, 3.0/3544=1, 3.3/3552=1 HB3 ARG 103 - HA LEU 386 poor 9 69 - 13 - 3541=2, 1.8/446=2, 3.0/3544=1, 3.3/3552=1 HB3 PRO 112 - HA LEU 86 lone 5 67 - 8 - ~3787=1 HB3 PRO 112 - HA LEU 386 lone 5 67 - 8 - ~3787=1 QB ARG 46 - HA ARG 403 lone 4 98 - 4 - QB ARG 46 - HA ARG 103 lone 4 98 - 4 - HG LEU 118 - HA LEU 386 lone 3 52 - 6 - 2.1/887=2, 2.1/886=1 HG LEU 118 - HA LEU 86 lone 3 52 - 6 - 2.1/887=2, 2.1/886=1 HB2 ARG 74 - HA ARG 403 lone 3 99 - 3 - HB2 ARG 74 - HA ARG 103 lone 3 99 - 3 - HB3 PRO 109 - HA LEU 86 lone 3 34 - 8 - 1.8/3692=2 HB3 PRO 109 - HA LEU 386 lone 3 34 - 8 - 1.8/3692=2 HB2 ARG 74 - HA LEU 86 lone 2 67 - 4 - HB2 ARG 74 - HA LEU 386 lone 2 67 - 4 - HB3 PRO 109 - HA ARG 403 lone 2 60 - 4 - 1.8/3692=2 HB3 PRO 109 - HA ARG 103 lone 2 60 - 4 - 1.8/3692=1 QB ARG 46 - HA LEU 86 lone 2 65 - 3 - QB ARG 46 - HA LEU 386 lone 2 65 - 3 - HB3 PRO 112 - HA ARG 403 lone 2 99 - 2 - QB ALA 61 - HA ARG 403 lone 2 78 - 3 - HB3 PRO 112 - HA ARG 103 lone 2 99 - 2 - HB2 LEU 93 - HA ARG 403 lone 2 92 - 2 - HB2 LEU 93 - HA ARG 103 lone 2 92 - 2 - QB ALA 61 - HA ARG 103 lone 2 78 - 2 - HB2 ARG 124 - HA ARG 403 lone 1 87 - 2 - QB ALA 61 - HA LEU 86 lone 1 47 - 3 - HB2 ARG 124 - HA ARG 103 lone 1 87 - 2 - QB ALA 61 - HA LEU 386 lone 1 47 - 3 - HG LEU 122 - HA LEU 86 lone 1 52 - 2 - HG LEU 122 - HA LEU 386 lone 1 52 - 2 - HB3 GLU 125 - HA ARG 403 lone 1 83 - 1 - HB2 LEU 93 - HA LEU 86 lone 1 58 - 2 - HB3 GLU 125 - HA ARG 103 lone 1 83 - 1 - HB2 LEU 93 - HA LEU 386 lone 1 58 - 2 - HB3 GLU 113 - HA ARG 403 lone 1 100 - 1 - HB3 GLU 113 - HA ARG 103 lone 1 100 - 1 - HB3 GLU 113 - HA LEU 386 lone 1 69 - 1 - HB3 GLU 113 - HA LEU 86 lone 1 69 - 1 - HB3 GLU 81 - HA LEU 86 lone 1 43 - 1 - HB3 GLU 81 - HA LEU 386 lone 1 43 - 1 - HB2 ARG 124 - HA LEU 86 lone 0 54 - 1 - HB2 ARG 124 - HA LEU 386 lone 0 54 - 1 - HB3 GLU 81 - HA ARG 403 lone 0 73 - 0 - HB3 GLU 81 - HA ARG 103 lone 0 73 - 0 - HB3 GLU 125 - HA LEU 86 lone 0 50 - 1 - HB3 GLU 125 - HA LEU 386 lone 0 50 - 1 - Peak 445 from c13no.peaks (3.24, 4.18, 58.27 ppm; 3.92 A): 2 out of 36 assignments used, quality = 0.98: * QD ARG 103 + HA ARG 103 OK 96 100 - 96 - 4.0=92, 2.5/3544=13, 2.5/3545=8, ~448=8...(15) QD ARG 103 + HA ARG 403 OK 53 100 - 54 - 3552=8, 3.3/446=6, 2.5/3544=6, 449/3.0=6...(23) HA LEU 73 - HA LEU 86 OK 18 65 - 27 - 2650/3.6=12, 4.0/1785=3, 4008/3.6=2, 2648/2.9=1...(7) HA LEU 73 - HA LEU 386 OK 17 65 - 26 - 2650/3.8=12, 4.0/1785=3, 4008/3.8=2, 2648/3.0=1...(6) HA LEU 73 - HA ARG 403 OK 15 98 - 15 - 449/3.0=2, 3.0/3537=1, 1853/2.9=1, 729/3.6=1 HA LEU 73 - HA ARG 103 OK 15 98 - 15 - 449/3.0=2, 3.0/3537=1, 729/3.6=1, 1853/3.0=1 HD3 PRO 97 - HA ARG 403 OK 14 99 - 14 - 729/3.6=2, 449/3.0=1, ~3419=1, ~3416=1 QD ARG 103 - HA LEU 86 OK 13 69 - 19 - 3552=3, 3061/3.6=2, 3.3/446=2, 2.5/3544=2...(7) HD3 PRO 97 - HA ARG 103 OK 13 99 - 13 - 729/3.6=2, 449/3.0=1, ~3419=1, ~3416=1 QD ARG 103 - HA LEU 386 OK 13 69 - 18 - 3552=3, 3061/3.8=2, 3.3/446=2, 2.5/3544=2...(7) HD2 ARG 70 - HA ARG 403 poor 10 90 - 11 - 449/3.0=1, 2599/3.6=1 HD2 ARG 70 - HA ARG 103 lone 9 90 - 10 - 449/3.0=1, 2599/3.6=1 QD ARG 46 - HA ARG 403 lone 7 97 - 7 - 3552=1 QD ARG 46 - HA ARG 103 lone 7 97 - 7 - 3552=1 HD2 ARG 70 - HA LEU 86 poor 6 57 - 10 - 3061/3.6=1 HD2 ARG 70 - HA LEU 386 poor 6 57 - 10 - 3061/3.8=1 HD2 ARG 108 - HA ARG 403 lone 4 65 - 6 - HD2 ARG 108 - HA ARG 103 lone 3 65 - 5 - HB2 PHE 50 - HA ARG 403 lone 3 92 - 3 - HB2 PHE 50 - HA ARG 103 lone 3 92 - 3 - QD ARG 46 - HA LEU 86 lone 3 64 - 4 - 1962/3.6=1 QD ARG 46 - HA LEU 386 lone 2 64 - 4 - 1962/3.6=1 HD3 PRO 97 - HA LEU 86 lone 2 66 - 4 - HD3 PRO 97 - HA LEU 386 lone 2 66 - 3 - QD ARG 124 - HA ARG 403 lone 2 76 - 3 - QD ARG 124 - HA ARG 103 lone 2 76 - 2 - HB2 PHE 47 - HA ARG 403 lone 1 60 - 2 - HB2 PHE 47 - HA ARG 103 lone 1 60 - 2 - HB2 PHE 47 - HA LEU 86 lone 1 34 - 4 - ~302=1 HB2 PHE 47 - HA LEU 386 lone 1 34 - 4 - ~302=1 QD ARG 124 - HA LEU 86 lone 1 45 - 2 - QD ARG 124 - HA LEU 386 lone 1 45 - 2 - HD2 ARG 108 - HA LEU 86 lone 1 38 - 2 - HD2 ARG 108 - HA LEU 386 lone 1 38 - 2 - HB2 PHE 50 - HA LEU 86 lone 1 58 - 1 - HB2 PHE 50 - HA LEU 386 lone 1 58 - 1 - Peak 446 from c13no.peaks (4.18, 2.00, 31.19 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: * HA ARG 103 + HB2 ARG 103 OK 100 100 - 100 - 3.0=100 HA ARG 103 + HB2 ARG 403 OK 53 100 - 54 - 443=7, 3541/1.8=6, 3.0/3568=5, 3544/3.0=4...(26) HA PRO 98 - HB2 ARG 103 OK 20 81 - 25 - 3448/5.5=3, 1083=3, 3437/6.3=2, 3541/1.8=2...(12) HA PRO 98 - HB2 ARG 403 OK 20 81 - 25 - 3448/5.7=3, 404=3, 3437/6.5=2, 3541/1.8=2...(12) HA LEU 86 - HB2 ARG 103 OK 18 99 - 18 - 3541/1.8=2, 3.0/1094=2, 443=2, 3544/3.0=1...(7) HA LEU 86 - HB2 ARG 403 OK 17 99 - 17 - 3541/1.8=2, 443=1, 3544/3.0=1, 3.0/1094=1...(7) HA LEU 118 - HB2 ARG 403 OK 12 97 - 12 - 3541/1.8=2, 1857/4.2=1 HA LEU 118 - HB2 ARG 103 OK 11 97 - 12 - 3541/1.8=2, 1857/4.3=1 HA GLU 76 - HB2 ARG 403 lone 5 97 - 5 - HA GLU 76 - HB2 ARG 103 lone 5 97 - 5 - HA GLU 67 - HB2 ARG 403 lone 2 57 - 3 - HA GLU 67 - HB2 ARG 103 lone 1 57 - 3 - HA3 GLY 57 - HB2 ARG 403 lone 1 68 - 2 - HA3 GLY 57 - HB2 ARG 103 lone 1 68 - 2 - HA2 GLY 39 - HB2 ARG 103 lone 1 60 - 2 - HA2 GLY 39 - HB2 ARG 403 lone 1 60 - 2 - 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): 4 out of 20 assignments used, quality = 0.83: * HG2 ARG 103 + HB2 ARG 103 OK 71 100 - 71 - 3.0=66, 3545/3.0=3, ~3544=3, 4.8/3568=2...(8) HG2 ARG 103 + HB2 ARG 403 OK 19 100 - 20 - 2.5/449=3, 3.8/446=2, 3545/3.0=1, 3547/3.3=1...(7) HB ILE 100 + HB2 ARG 403 OK 14 87 - 17 - 2.1/3543=2, 4.0/3568=1, 3495/4.0=1, 3.2/3543=1 HB ILE 100 + HB2 ARG 103 OK 14 87 - 16 - 2.1/3543=2, 4.0/3568=1 HB2 LEU 122 - HB2 ARG 403 lone 7 92 - 7 - HB2 LEU 122 - HB2 ARG 103 lone 6 92 - 7 - HG LEU 86 - HB2 ARG 103 lone 6 65 - 10 - HG LEU 86 - HB2 ARG 403 lone 6 65 - 9 - HG2 ARG 123 - HB2 ARG 403 lone 3 97 - 3 - HG2 ARG 123 - HB2 ARG 103 lone 3 97 - 3 - HG3 PRO 112 - HB2 ARG 403 lone 1 97 - 1 - HG3 PRO 112 - HB2 ARG 103 lone 1 97 - 1 - HG LEU 87 - HB2 ARG 403 lone 1 73 - 1 - HG LEU 87 - HB2 ARG 103 lone 1 73 - 1 - HG LEU 84 - HB2 ARG 403 lone 1 93 - 1 - HG LEU 84 - HB2 ARG 103 lone 1 93 - 1 - HG2 GLN 91 - HB2 ARG 403 lone 0 100 - 0 - HG2 GLN 91 - HB2 ARG 103 lone 0 100 - 0 - QB ARG 66 - HB2 ARG 403 lone 0 63 - 0 - QB ARG 66 - HB2 ARG 103 lone 0 63 - 0 - Peak 449 from c13no.peaks (3.24, 2.00, 31.19 ppm; 3.66 A): 1 out of 18 assignments used, quality = 1.00: * QD ARG 103 + HB2 ARG 103 OK 100 100 - 100 - 3.3=100 QD ARG 103 - HB2 ARG 403 OK 42 100 - 43 - 2.5/448=5, 3552/3.0=4, 4.0/446=4, 3550/3.0=3...(21) HA LEU 73 - HB2 ARG 403 OK 13 98 - 13 - 3.0/3569=2, 445/3.0=1, 3550/3.0=1 HA LEU 73 - HB2 ARG 103 OK 13 98 - 13 - 3.0/3569=2, 445/3.0=1, 3550/3.0=1 HD3 PRO 97 - HB2 ARG 403 OK 10 99 - 11 - 729/4.2=1 HD2 ARG 70 - HB2 ARG 403 OK 10 90 - 11 - 2576=1 HD3 PRO 97 - HB2 ARG 103 lone 10 99 - 10 - 729/4.3=1 HD2 ARG 70 - HB2 ARG 103 poor 9 90 - 10 - 2576=1 QD ARG 46 - HB2 ARG 403 lone 6 97 - 6 - QD ARG 46 - HB2 ARG 103 lone 6 97 - 6 - HD2 ARG 108 - HB2 ARG 403 lone 3 65 - 5 - HD2 ARG 108 - HB2 ARG 103 lone 3 65 - 4 - HB2 PHE 50 - HB2 ARG 403 lone 3 92 - 3 - HB2 PHE 50 - HB2 ARG 103 lone 2 92 - 3 - QD ARG 124 - HB2 ARG 403 lone 2 76 - 3 - QD ARG 124 - HB2 ARG 103 lone 2 76 - 2 - HB2 PHE 47 - HB2 ARG 403 lone 1 60 - 2 - HB2 PHE 47 - HB2 ARG 103 lone 1 60 - 2 - 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): 2 out of 24 assignments used, quality = 1.00: * HB VAL 104 + HA VAL 104 OK 100 100 - 100 - 3.0=100 HB VAL 104 + HA VAL 404 OK 50 100 - 50 - 1.9/681=9, 454=7, 456/2.4=6, 3576/3.0=5...(18) HB3 GLN 101 - HA VAL 404 OK 36 92 - 39 - ~3597=4, ~3534=4, 3594/2.4=3, ~3526=3...(16) HB3 GLN 101 - HA VAL 104 OK 36 92 - 39 - ~3597=5, ~3534=4, 3594/2.3=3, ~3596=3...(16) HB3 PRO 98 - HA VAL 404 OK 22 76 - 29 - 454=3, 2.3/3570=3, 456/2.4=2, ~3578=2...(12) HB3 PRO 98 - HA VAL 104 OK 21 76 - 28 - 454=3, 2.3/3570=2, 456/2.3=2, ~3578=2...(12) HB2 PRO 109 - HA VAL 404 OK 14 71 - 19 - 4085/3.6=4, ~3597=2, 3704/3.0=1, 3594/2.4=1...(9) HB2 PRO 109 - HA VAL 104 OK 13 71 - 19 - 4085/3.6=4, ~3597=2, 3704/3.0=1, 4077=1...(8) QB ARG 70 - HA VAL 404 OK 12 95 - 13 - 3.3/3574=1, 728/3.0=1 QB ARG 70 - HA VAL 104 OK 12 95 - 12 - 3.3/3574=1, 728/3.0=1 HB3 PRO 126 - HA VAL 404 lone 7 90 - 8 - 1.8/3587=2 HB3 PRO 126 - HA VAL 104 lone 7 90 - 8 - 1.8/3587=2 QB ARG 123 - HA VAL 104 lone 6 99 - 6 - QB ARG 123 - HA VAL 404 lone 5 99 - 5 - QG PRO 75 - HA VAL 404 lone 3 81 - 4 - HB2 LEU 65 - HA VAL 404 lone 3 85 - 4 - QG PRO 75 - HA VAL 104 lone 3 81 - 4 - HB2 LEU 65 - HA VAL 104 lone 3 85 - 4 - QB GLU 76 - HA VAL 404 lone 2 71 - 3 - QB GLU 76 - HA VAL 104 lone 2 71 - 3 - HB2 GLU 53 - HA VAL 404 lone 1 99 - 1 - HB2 GLU 53 - HA VAL 104 lone 1 99 - 1 - HB3 GLU 81 - HA VAL 404 lone 1 68 - 1 - HB3 GLU 81 - HA VAL 104 lone 1 68 - 1 - Peak 452 from c13no.peaks (0.87, 3.80, 65.63 ppm; 2.92 A): 2 out of 16 assignments used, quality = 1.00: * QQG VAL 104 + HA VAL 104 OK 100 100 - 100 - 2.3=100 QQG VAL 104 + HA VAL 404 OK 48 100 - 48 - 681=9, 3582/3.0=5, 2.9/3574=4, 3581/3.6=4...(24) QD1 ILE 100 - HA VAL 404 OK 20 99 - 20 - 2.1/3480=2, 726/3.0=2, 3.0/1616=1, 2731=1...(8) QD1 ILE 100 - HA VAL 104 OK 19 99 - 20 - 2.1/3480=2, 726/3.0=2, 3.0/1616=1, 2731=1...(7) QG2 ILE 100 - HA VAL 404 OK 14 63 - 22 - 1676/3.0=2, 3.2/3480=2, ~737=1, 4.0/3572=1...(7) QG2 ILE 100 - HA VAL 104 OK 13 63 - 21 - 1676/3.0=2, 3.2/3480=1, ~737=1, 6.5/3586=1...(6) QD1 LEU 122 - HA VAL 404 lone 7 100 - 7 - QD1 LEU 122 - HA VAL 104 lone 7 100 - 7 - QD2 LEU 122 - HA VAL 404 lone 5 100 - 5 - QD2 LEU 122 - HA VAL 104 lone 5 100 - 5 - QD2 LEU 86 - HA VAL 104 lone 4 87 - 4 - QD2 LEU 86 - HA VAL 404 lone 4 87 - 4 - ?HB3 LEU 73 - HA VAL 404 lone 3 100 - 3 - ?HB3 LEU 73 - HA VAL 104 lone 3 100 - 3 - QG2 VAL 77 - HA VAL 404 lone 2 93 - 3 - QG2 VAL 77 - HA VAL 104 lone 2 93 - 3 - Peak 454 from c13no.peaks (3.80, 1.97, 32.55 ppm; 3.39 A): 2 out of 44 assignments used, quality = 1.00: * HA VAL 104 + HB VAL 104 OK 100 100 - 100 - 3.0=100 HA VAL 104 + HB VAL 404 OK 46 100 - 46 - 681/1.9=8, 451=6, 2.3/456=5, 3.0/3576=4...(16) HA VAL 104 - HB3 PRO 398 OK 19 74 - 26 - 451=3, 3570/2.3=2, 2.3/456=2, ~3578=2...(10) HA VAL 104 - HB3 PRO 98 OK 18 74 - 25 - 451=2, 3570/2.3=2, 2.3/456=2, ~3578=2...(9) HD2 PRO 97 - HB3 PRO 398 OK 16 53 - 30 - 3384/5.0=5, 5.5/413=2, ~1108=2, ~3401=2...(16) HD2 PRO 97 - HB3 PRO 98 OK 12 53 - 23 - 8.0=8, ~3401=2, ~1082=1, ~3399=1...(9) HD3 PRO 58 - HB3 PRO 398 OK 11 58 - 19 - ~2137=2, 2155/1.8=1, ~996=1, ~1096=1...(6) HD3 PRO 58 - HB3 PRO 98 OK 11 58 - 18 - ~2137=2, 2155/1.8=1, ~996=1, ~1096=1...(6) HD2 PRO 97 - HB VAL 404 poor 10 81 - 12 - 5.3/3589=3, 681/1.9=2, ~3595=1 HD2 PRO 97 - HB VAL 104 poor 9 81 - 12 - 5.3/3589=3, 681/1.9=2, ~3595=1 HD3 PRO 112 - HB3 PRO 398 lone 5 70 - 7 - HD3 PRO 112 - HB3 PRO 98 lone 4 70 - 6 - HD3 PRO 112 - HB VAL 404 lone 4 98 - 4 - HD3 PRO 112 - HB VAL 104 lone 4 98 - 4 - HA2 GLY 94 - HB VAL 404 lone 4 98 - 4 - 681/1.9=1 HD3 PRO 58 - HB VAL 404 lone 4 87 - 5 - HA2 GLY 94 - HB VAL 104 lone 4 98 - 4 - 681/1.9=1 HD3 PRO 58 - HB VAL 104 lone 4 87 - 4 - HA GLU 113 - HB VAL 404 lone 3 100 - 3 - HA GLU 113 - HB VAL 104 lone 3 100 - 3 - HA3 GLY 110 - HB VAL 404 lone 2 78 - 3 - HA3 GLY 110 - HB VAL 104 lone 2 78 - 3 - HA ARG 66 - HB VAL 404 lone 2 100 - 2 - HD2 PRO 126 - HB VAL 404 lone 2 71 - 3 - HA ARG 66 - HB VAL 104 lone 2 100 - 2 - HD2 PRO 126 - HB VAL 104 lone 2 71 - 3 - HA LYS 80 - HB VAL 404 lone 1 99 - 1 - HA LYS 80 - HB VAL 104 lone 1 99 - 1 - HD2 PRO 126 - HB3 PRO 398 lone 1 45 - 3 - HA LEU 62 - HB VAL 404 lone 1 90 - 1 - HA2 GLY 94 - HB3 PRO 98 lone 1 70 - 2 - HD2 PRO 126 - HB3 PRO 98 lone 1 45 - 2 - HA LEU 62 - HB VAL 104 lone 1 90 - 1 - HA2 GLY 94 - HB3 PRO 398 lone 1 70 - 2 - HA ARG 66 - HB3 PRO 398 lone 1 74 - 1 - HA ARG 66 - HB3 PRO 98 lone 1 74 - 1 - HA GLU 113 - HB3 PRO 398 lone 1 74 - 1 - HA GLU 113 - HB3 PRO 98 lone 1 74 - 1 - HA3 GLY 110 - HB3 PRO 398 lone 1 51 - 2 - HA3 GLY 110 - HB3 PRO 98 lone 1 51 - 2 - HA LYS 80 - HB3 PRO 98 lone 1 72 - 1 - HA LYS 80 - HB3 PRO 398 lone 1 72 - 1 - HA LEU 62 - HB3 PRO 98 lone 1 61 - 1 - HA LEU 62 - HB3 PRO 398 lone 1 61 - 1 - 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 32 assignments used, quality = 1.00: * QQG VAL 104 + HB VAL 104 OK 100 100 - 100 - 1.9=100 QQG VAL 104 - HB VAL 404 OK 40 100 - 40 - 3594=6, 681/3.0=4, 3582/3.9=3, 2.9/3576=3...(17) QQG VAL 104 - HB3 PRO 398 OK 16 74 - 22 - 3578/2.3=3, 3594=3, 3596/1.8=2, 3595/2.3=2...(6) QQG VAL 104 - HB3 PRO 98 OK 16 74 - 21 - 3578/2.3=2, 3594=2, 3596/1.8=2, 3595/2.3=1...(6) QD1 ILE 100 - HB VAL 404 OK 13 99 - 13 - 452/3.0=2, 6.1/3598=1 QD1 ILE 100 - HB VAL 104 OK 12 99 - 13 - 452/3.0=2, 6.1/3598=1 QD1 ILE 100 - HB3 PRO 398 poor 9 71 - 13 - 2727/6.4=2, ~3449=1, 2732/8.0=1 QG2 ILE 100 - HB VAL 404 poor 9 63 - 14 - 1676/3.9=1, 5.9/3598=1, 452/3.0=1, 3.2/3455=1 QG2 ILE 100 - HB VAL 104 poor 8 63 - 14 - 1676/4.0=1, 5.9/3598=1, 452/3.0=1, 3.2/3455=1 QD1 ILE 100 - HB3 PRO 98 poor 8 71 - 12 - 2727/6.4=2, 2732/8.2=1, ~3449=1 QD1 LEU 122 - HB VAL 404 lone 5 100 - 5 - QD1 LEU 122 - HB VAL 104 lone 5 100 - 5 - QD2 LEU 122 - HB VAL 404 lone 5 100 - 5 - QD2 LEU 122 - HB VAL 104 lone 5 100 - 5 - QG2 ILE 100 - HB3 PRO 398 poor 4 39 - 11 - 8.3/408=1 QG2 ILE 100 - HB3 PRO 98 lone 3 39 - 8 - 1617/8.2=1, 1193/3.9=1 ?HB3 LEU 73 - HB VAL 404 lone 3 100 - 2 - ?HB3 LEU 73 - HB VAL 104 lone 3 100 - 2 - QD2 LEU 86 - HB VAL 404 lone 2 87 - 3 - QD2 LEU 86 - HB VAL 104 lone 2 87 - 3 - QG2 VAL 77 - HB VAL 404 lone 2 93 - 2 - QG2 VAL 77 - HB VAL 104 lone 2 93 - 2 - QG2 VAL 77 - HB3 PRO 398 lone 1 64 - 2 - QG2 VAL 77 - HB3 PRO 98 lone 1 64 - 2 - QD1 LEU 122 - HB3 PRO 98 lone 1 74 - 1 - QD1 LEU 122 - HB3 PRO 398 lone 1 74 - 1 - QD2 LEU 86 - HB3 PRO 98 lone 1 58 - 1 - QD2 LEU 86 - HB3 PRO 398 lone 1 58 - 1 - QD2 LEU 122 - HB3 PRO 98 lone 1 73 - 1 - QD2 LEU 122 - HB3 PRO 398 lone 1 73 - 1 - ?HB3 LEU 73 - HB3 PRO 98 lone 0 73 - 1 - ?HB3 LEU 73 - HB3 PRO 398 lone 0 73 - 1 - 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 30 assignments used, quality = 1.00: * QB GLN 105 + HA GLN 105 OK 100 100 - 100 - 2.5=100 QB GLN 105 - HA GLN 405 OK 39 100 - 39 - 461=7, 2.1/460=5, 3603/2.9=5, 3.2/3602=4...(18) QB GLN 59 - HA GLN 105 OK 11 92 - 11 - 2212/3.0=1, 130=1 QB GLN 59 - HA GLN 405 OK 10 92 - 11 - 2212/2.9=1, 130=1, 4.0/3602=1 HG3 PRO 98 - HA GLN 405 lone 8 99 - 8 - 2.3/460=1, 1216/2.9=1 HG2 PRO 109 - HA GLN 405 lone 7 97 - 8 - ~4085=2, ~516=1 HG3 PRO 98 - HA GLN 105 lone 7 99 - 7 - 2.3/460=1 HG2 PRO 109 - HA GLN 105 lone 7 97 - 7 - ~4085=1, ~516=1 HB2 PRO 112 - HA GLN 405 lone 6 100 - 6 - HB2 PRO 112 - HA GLN 105 lone 6 100 - 6 - HB3 PRO 58 - HA GLN 405 lone 6 83 - 7 - 1.8/460=1 HB3 PRO 58 - HA GLN 105 lone 6 83 - 7 - 1.8/460=1 HG3 PRO 97 - HA GLN 405 lone 4 100 - 4 - HG3 PRO 97 - HA GLN 105 lone 3 100 - 3 - QB GLU 114 - HA GLN 405 lone 3 85 - 4 - QB GLU 114 - HA GLN 105 lone 3 85 - 4 - QB PRO 75 - HA GLN 405 lone 3 99 - 3 - QB PRO 75 - HA GLN 105 lone 3 99 - 3 - HB2 LEU 118 - HA GLN 405 lone 2 68 - 3 - HB2 LEU 118 - HA GLN 105 lone 2 68 - 3 - QB GLU 67 - HA GLN 405 lone 1 65 - 2 - QB GLU 67 - HA GLN 105 lone 1 65 - 2 - HG3 PRO 40 - HA GLN 405 lone 1 90 - 1 - HG3 PRO 40 - HA GLN 105 lone 1 90 - 1 - HB3 PRO 38 - HA GLN 405 lone 1 92 - 1 - HB3 PRO 38 - HA GLN 105 lone 1 92 - 1 - QB GLU 85 - HA GLN 405 lone 1 63 - 2 - QB GLU 85 - HA GLN 105 lone 1 63 - 2 - QG PRO 126 - HA GLN 405 lone 1 65 - 1 - QG PRO 126 - HA GLN 105 lone 1 65 - 1 - Peak 460 from c13no.peaks (2.40, 3.97, 59.38 ppm; 3.22 A): 2 out of 20 assignments used, quality = 0.95: * QG GLN 105 + HA GLN 105 OK 91 100 - 91 - 3.3=89, 3605/3.0=7, 5.4/3601=4, ~1216=4...(6) QG GLN 105 + HA GLN 405 OK 41 100 - 42 - 1418=6, 2.1/459=6, 463/2.5=5, 3605/2.9=4...(21) HB2 PRO 98 - HA GLN 405 OK 12 100 - 12 - 1215/2.9=2, 463/2.5=2, ~513=1, ~1217=1 HB2 PRO 98 - HA GLN 105 OK 11 100 - 11 - 463/2.5=1, 1215/3.0=1 HB2 PRO 58 - HA GLN 405 lone 9 99 - 9 - 463/2.5=1, 1215/2.9=1 HB2 PRO 58 - HA GLN 105 lone 9 99 - 9 - 463/2.5=1 HG2 GLN 101 - HA GLN 405 poor 8 68 - 12 - 1215/2.9=2, 1418=1, 463/2.5=1 HG2 GLN 101 - HA GLN 105 poor 8 68 - 12 - 1215/3.0=2, 8.7/3601=1, 1418=1, 463/2.5=1 HG2 GLU 60 - HA GLN 405 lone 7 99 - 7 - 2245/2.9=1 HG2 GLU 60 - HA GLN 105 lone 7 99 - 7 - 2245/3.0=1 HG2 GLU 114 - HA GLN 405 lone 4 97 - 4 - HG2 GLU 114 - HA GLN 105 lone 4 97 - 4 - HG2 GLU 85 - HA GLN 405 lone 3 97 - 3 - HG2 GLU 85 - HA GLN 105 lone 3 97 - 3 - HG2 GLU 76 - HA GLN 405 lone 2 95 - 2 - HG2 GLU 76 - HA GLN 105 lone 2 95 - 2 - HG2 GLU 67 - HA GLN 405 lone 2 68 - 3 - HG2 GLU 67 - HA GLN 105 lone 2 68 - 2 - HG2 GLU 81 - HA GLN 405 lone 1 89 - 1 - HG2 GLU 81 - HA GLN 105 lone 1 89 - 1 - Peak 461 from c13no.peaks (3.97, 2.09, 28.70 ppm; 3.09 A): 1 out of 28 assignments used, quality = 1.00: * HA GLN 105 + QB GLN 105 OK 100 100 - 100 - 2.5=100 HA GLN 105 - QB GLN 405 OK 43 100 - 44 - 459=8, 460/2.1=5, 3.0/3603=5, 3602/3.3=4...(23) QA GLY 106 - QB GLN 105 OK 33 78 - 42 - 4.4=34, 5.3/1216=3, 1418/2.1=3, ~509=2...(6) QA GLY 106 - QB GLN 405 OK 15 78 - 20 - 4.5/459=2, 5.3/3603=2, 2.5/1226=2, ~509=2...(9) HA GLN 59 - QB GLN 105 lone 8 87 - 9 - 3.6/3603=1 HA GLN 59 - QB GLN 405 lone 8 87 - 9 - 3.6/3603=1 HA PRO 112 - QB GLN 405 lone 6 99 - 6 - HA PRO 112 - QB GLN 105 lone 6 99 - 6 - HA PHE 92 - QB GLN 405 lone 4 85 - 5 - 3231/4.8=1 HA PHE 92 - QB GLN 105 lone 4 85 - 5 - 3231/4.6=1 QA GLY 121 - QB GLN 405 lone 4 100 - 4 - QA GLY 121 - QB GLN 105 lone 4 100 - 4 - HA GLN 71 - QB GLN 405 lone 3 100 - 3 - HA GLN 91 - QB GLN 405 lone 3 100 - 3 - 1859/3.9=1 HA GLN 71 - QB GLN 105 lone 3 100 - 3 - HD2 PRO 75 - QB GLN 405 lone 3 68 - 4 - HB3 SER 111 - QB GLN 405 lone 3 83 - 3 - HD2 PRO 75 - QB GLN 105 lone 3 68 - 4 - HB3 SER 111 - QB GLN 105 lone 2 83 - 3 - HA GLN 91 - QB GLN 105 lone 2 100 - 2 - HA ARG 46 - QB GLN 405 lone 2 99 - 2 - HA ARG 46 - QB GLN 105 lone 2 99 - 2 - HA GLN 82 - QB GLN 405 lone 1 81 - 1 - HA GLN 82 - QB GLN 105 lone 1 81 - 1 - QA GLY 127 - QB GLN 405 lone 1 99 - 1 - QA GLY 127 - QB GLN 105 lone 1 99 - 1 - HB3 SER 79 - QB GLN 405 lone 0 76 - 1 - HB3 SER 79 - QB GLN 105 lone 0 76 - 1 - 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 20 assignments used, quality = 1.00: * QG GLN 105 + QB GLN 105 OK 100 100 - 100 - 2.1=100 QG GLN 105 - QB GLN 405 OK 32 100 - 33 - 460/2.5=4, 3.3/459=3, 3605/3.3=3, 4.2/3603=3...(15) HB2 PRO 98 - QB GLN 405 OK 11 100 - 11 - 2.3/1082=1, 1215/3.3=1, 460/2.5=1 HB2 PRO 98 - QB GLN 105 lone 10 100 - 10 - 2.3/1082=1, 460/2.5=1, 1215/3.2=1 HB2 PRO 58 - QB GLN 405 lone 8 99 - 8 - HB2 PRO 58 - QB GLN 105 lone 8 99 - 8 - HG2 GLN 101 - QB GLN 405 poor 7 68 - 11 - 1215/3.3=1, 1221/3.9=1, 1228/3.9=1 HG2 GLN 101 - QB GLN 105 poor 7 68 - 10 - 1215/3.2=1, 1221/3.8=1, 1228/3.8=1 HG2 GLU 60 - QB GLN 405 lone 5 99 - 5 - 2245/3.3=1 HG2 GLU 60 - QB GLN 105 lone 5 99 - 5 - HG2 GLU 114 - QB GLN 405 lone 4 97 - 4 - HG2 GLU 114 - QB GLN 105 lone 4 97 - 4 - HG2 GLU 85 - QB GLN 405 lone 2 97 - 2 - HG2 GLU 85 - QB GLN 105 lone 2 97 - 2 - HG2 GLU 76 - QB GLN 405 lone 2 95 - 2 - HG2 GLU 76 - QB GLN 105 lone 2 95 - 2 - HG2 GLU 67 - QB GLN 405 lone 2 68 - 2 - HG2 GLU 67 - QB GLN 105 lone 2 68 - 2 - HG2 GLU 81 - QB GLN 405 lone 0 89 - 0 - HG2 GLU 81 - QB GLN 105 lone 0 89 - 0 - Peak 464 from c13no.peaks (3.95, 3.95, 46.37 ppm; diagonal): 1 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 66 assignments used, quality = 1.00: * QB GLN 107 + HA GLN 107 OK 100 100 - 100 - 2.5=100 QB GLN 107 - HA GLN 407 OK 41 100 - 41 - 2.1/1424=5, 468=5, 470/3.3=4, 1233/2.9=4...(20) QB GLN 107 - HA ARG 108 OK 23 61 - 37 - 5.4=19, 3616/3.8=4, 2.1/1424=3, ~491=3...(9) QB GLN 107 - HA ARG 408 OK 19 61 - 31 - 468=4, 3616/3.8=3, 2.1/1424=3, ~491=2...(15) HB2 GLN 64 - HA ALA 361 OK 11 84 - 13 - 2343/3.6=2, 3.0/2349=2, 2330=2, 4.0/2255=1...(6) HB2 GLN 64 - HA ALA 61 OK 10 84 - 12 - 2330=2, 2343/3.6=2, 3.0/2349=2, 4.0/2255=1...(6) QB GLN 107 - HA ALA 361 lone 4 96 - 4 - QB GLN 107 - HA ALA 61 lone 4 96 - 4 - HB2 LEU 87 - HA ALA 361 lone 3 57 - 6 - ~3101=1, ~1599=1, 1606/2.1=1 HB2 LEU 87 - HA ALA 61 lone 3 57 - 6 - ~3101=1, ~1599=1, 1606/2.1=1 HB VAL 88 - HA GLN 107 lone 3 73 - 4 - HB VAL 88 - HA GLN 407 lone 3 73 - 4 - HB2 PRO 126 - HA GLN 107 lone 3 95 - 3 - HB2 PRO 126 - HA GLN 407 lone 3 95 - 3 - HG3 GLU 76 - HA ALA 361 lone 3 85 - 3 - HG3 GLU 76 - HA ALA 61 lone 2 85 - 3 - HG3 GLU 114 - HA GLN 407 lone 2 60 - 4 - ~3868=1 HG3 GLU 114 - HA GLN 107 lone 2 60 - 4 - ~3868=1 HB2 LEU 87 - HA GLN 107 lone 2 63 - 3 - 1246/3.6=1 HB2 LEU 87 - HA GLN 407 lone 2 63 - 3 - HG3 GLU 76 - HA GLN 107 lone 2 92 - 2 - HG3 GLU 76 - HA GLN 407 lone 2 92 - 2 - HB2 GLN 64 - HA GLN 407 lone 2 90 - 2 - QG GLU 125 - HA GLN 107 lone 2 100 - 1 - QG GLU 125 - HA GLN 407 lone 1 100 - 1 - HB2 GLN 64 - HA GLN 107 lone 1 90 - 2 - HG2 PRO 97 - HA GLN 107 lone 1 92 - 2 - HG2 PRO 97 - HA GLN 407 lone 1 92 - 2 - HG2 PRO 97 - HA ALA 61 lone 1 85 - 1 - HG2 PRO 97 - HA ALA 361 lone 1 85 - 1 - HB2 GLN 64 - HA ARG 408 lone 1 49 - 2 - HB VAL 119 - HA ALA 361 lone 1 54 - 2 - ~1599=1 HB2 LEU 87 - HA ARG 108 lone 1 31 - 4 - 1246/3.0=1 HB2 GLN 64 - HA ARG 108 lone 1 49 - 2 - HB VAL 119 - HA ALA 61 lone 1 54 - 2 - ~1599=1 HG2 GLU 41 - HA GLN 107 lone 1 89 - 1 - HB2 LEU 87 - HA ARG 408 lone 1 31 - 4 - 1246/2.9=1 HB VAL 88 - HA ALA 361 lone 1 67 - 2 - HB VAL 88 - HA ALA 61 lone 1 67 - 2 - HB VAL 88 - HA ARG 408 lone 1 37 - 3 - HB VAL 88 - HA ARG 108 lone 1 37 - 3 - HG3 GLU 76 - HA ARG 408 lone 1 51 - 2 - HG2 GLU 41 - HA GLN 407 lone 1 89 - 1 - HG3 GLU 76 - HA ARG 108 lone 1 51 - 2 - HG3 GLU 114 - HA ALA 361 lone 1 54 - 2 - HG3 GLU 114 - HA ALA 61 lone 1 54 - 2 - HG3 GLU 114 - HA ARG 408 lone 1 30 - 3 - 3862/4.8=1 QG GLU 125 - HA ALA 361 lone 1 95 - 1 - QG GLU 125 - HA ALA 61 lone 1 95 - 1 - HG3 GLU 114 - HA ARG 108 lone 1 30 - 3 - 3862/4.8=1 QG GLU 125 - HA ARG 408 lone 1 60 - 1 - QG GLU 125 - HA ARG 108 lone 1 60 - 1 - HB2 PRO 126 - HA ARG 408 lone 1 53 - 1 - HB2 PRO 126 - HA ARG 108 lone 1 53 - 1 - HG2 GLU 41 - HA ARG 408 lone 1 48 - 1 - HG2 GLU 41 - HA ARG 108 lone 1 48 - 1 - HG2 GLU 41 - HA ALA 361 lone 1 82 - 1 - HG2 GLU 41 - HA ALA 61 lone 1 82 - 1 - HB2 PRO 126 - HA ALA 361 lone 0 88 - 0 - HB2 PRO 126 - HA ALA 61 lone 0 88 - 0 - HG2 PRO 97 - HA ARG 408 lone 0 51 - 1 - HG2 PRO 97 - HA ARG 108 lone 0 51 - 1 - HB VAL 119 - HA GLN 107 lone 0 60 - 1 - HB VAL 119 - HA GLN 407 lone 0 60 - 1 - HB VAL 119 - HA ARG 108 lone 0 30 - 0 - HB VAL 119 - HA ARG 408 lone 0 30 - 0 - Peak 467 from c13no.peaks (2.44, 4.33, 55.72 ppm; 3.54 A): 2 out of 36 assignments used, quality = 1.00: * QG GLN 107 + HA GLN 107 OK 100 100 - 100 - 3.4=100 QG GLN 107 + HA GLN 407 OK 54 100 - 55 - 1424=10, 1232/2.9=7, 470/2.5=7, 2.1/466=6...(23) QG GLN 107 - HA ARG 108 OK 22 61 - 36 - 6.1=19, 2.1/468=5, 1232/6.5=3, 2.3/508=3...(7) QG GLN 107 - HA ARG 408 OK 21 61 - 35 - 1424=6, 2.1/468=4, 1245/2.9=3, 470/5.0=3...(15) HG3 GLN 71 - HA GLN 407 OK 18 97 - 18 - 2620=5, 470/2.5=3, 2932/2.9=2, ~3625=2...(6) HG3 GLN 71 - HA GLN 107 OK 17 97 - 18 - 2620=5, 470/2.5=3, 2932/2.9=2, ~3625=2...(6) HG3 GLN 59 - HA ALA 361 OK 16 91 - 18 - ~2213=2, 2207/6.4=2, 880/3.6=2, 2220/5.8=2...(8) HG3 GLN 59 - HA ALA 61 OK 15 91 - 17 - 2220/5.8=4, ~2213=3, 2207/6.3=3, 880/3.6=2...(7) QG GLN 82 - HA GLN 107 OK 14 99 - 14 - 2620=4, 2932/2.9=2, 470/2.5=2, 2932/5.6=2 QG GLN 82 - HA GLN 407 OK 14 99 - 14 - 2620=4, 2932/2.9=2, 470/2.5=2, 2932/5.9=1 HG2 GLU 113 - HA ALA 361 poor 10 59 - 16 - ~1608=4, 3832/6.4=2, 880/3.6=2, 3833/6.4=1...(7) HG2 GLU 113 - HA ALA 61 poor 9 59 - 16 - ~1608=4, 3832/6.3=2, 880/3.6=2, 3833/6.3=1...(6) QG GLN 107 - HA ALA 61 lone 6 96 - 6 - 1424=1 QG GLN 107 - HA ALA 361 lone 6 96 - 6 - HG3 GLN 71 - HA ARG 408 lone 5 55 - 9 - 2620/5.4=2, 2620=2, 470/5.0=1 HG3 GLN 71 - HA ARG 108 lone 5 55 - 9 - 2620/5.4=2, 2620=1 HG3 GLN 59 - HA GLN 107 lone 4 97 - 5 - HG3 GLN 71 - HA ALA 361 lone 4 91 - 5 - 2620=1 HG3 GLN 59 - HA GLN 407 lone 4 97 - 4 - HG3 GLN 71 - HA ALA 61 lone 4 91 - 5 - 2620=1 QG GLN 82 - HA ARG 408 lone 4 58 - 6 - 2620/5.4=1, 2620=1 QG GLN 82 - HA ARG 108 lone 4 58 - 6 - 2620/5.4=1, 2620=1 QG GLN 82 - HA ALA 361 lone 2 94 - 2 - QG GLN 82 - HA ALA 61 lone 2 94 - 2 - HG2 GLU 81 - HA GLN 407 lone 2 81 - 2 - HG2 GLU 81 - HA GLN 107 lone 2 81 - 2 - HG3 GLN 59 - HA ARG 408 lone 1 55 - 2 - HG3 GLN 59 - HA ARG 108 lone 1 55 - 2 - HG2 GLU 113 - HA ARG 408 lone 1 33 - 3 - HG2 GLU 113 - HA GLN 407 lone 1 65 - 1 - HG2 GLU 113 - HA GLN 107 lone 1 65 - 1 - HG2 GLU 81 - HA ALA 361 lone 1 74 - 1 - HG2 GLU 81 - HA ALA 61 lone 1 74 - 1 - HG2 GLU 113 - HA ARG 108 lone 1 33 - 3 - HG2 GLU 81 - HA ARG 408 lone 0 42 - 1 - HG2 GLU 81 - HA ARG 108 lone 0 42 - 1 - Peak 468 from c13no.peaks (4.33, 2.30, 29.57 ppm; 3.67 A): 3 out of 14 assignments used, quality = 1.00: * HA GLN 107 + QB GLN 107 OK 100 100 - 100 - 2.5=100 HA GLN 107 + QB GLN 407 OK 53 100 - 54 - 466=7, 1424/2.1=7, 3.4/470=6, 2.9/1233=5...(21) HA ARG 108 + QB GLN 107 OK 51 96 - 53 - 5.4=31, 3.8/3616=6, ~491=5, 1424/2.1=5...(14) HA ARG 108 - QB GLN 407 OK 39 96 - 41 - 3.8/3616=5, 1424/2.1=4, ~491=3, 466=3...(22) HA PRO 75 - QB GLN 407 OK 11 78 - 15 - 498/4.0=2, 525/3.3=1, 1424/2.1=1, 3.6/1011=1 HA PRO 75 - QB GLN 107 OK 11 78 - 14 - 498/4.0=2, 525/3.2=1, 1424/2.1=1, 3.6/1011=1...(7) HB2 SER 111 - QB GLN 407 OK 10 87 - 12 - 3735/3.3=1, 4.0/3621=1, ~3724=1 HB2 SER 111 - QB GLN 107 poor 10 87 - 11 - 3735/3.2=2, ~3724=1, 4.0/3621=1 HA ARG 123 - QB GLN 107 lone 7 100 - 7 - 4047/4.0=1 HA ARG 123 - QB GLN 407 lone 7 100 - 7 - 4047/4.0=1 HA ALA 61 - QB GLN 407 lone 6 97 - 6 - HA ALA 61 - QB GLN 107 lone 6 97 - 6 - HA LEU 122 - QB GLN 107 lone 3 89 - 3 - HA LEU 122 - QB GLN 407 lone 3 89 - 3 - 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): 2 out of 12 assignments used, quality = 1.00: * QG GLN 107 + QB GLN 107 OK 100 100 - 100 - 2.1=100 QG GLN 107 + QB GLN 407 OK 46 100 - 46 - 1232/3.3=6, 1424/2.5=5, 1236/3.9=4, 3.4/466=3...(23) HG3 GLN 71 - QB GLN 407 OK 17 97 - 18 - 2620/2.5=3, ~3625=2, 2932/3.9=2, 2932/3.3=2...(6) HG3 GLN 71 - QB GLN 107 OK 17 97 - 17 - 2620/2.5=3, ~3625=2, 2932/4.0=2, 2932/3.2=2...(6) QG GLN 82 - QB GLN 407 OK 12 99 - 13 - 2620/2.5=2, 2932/3.9=2, 2932/3.3=2, 4.3/3622=1...(6) QG GLN 82 - QB GLN 107 OK 12 99 - 12 - 2620/2.5=2, 2932/4.0=2, 2932/3.2=2, ~308=1...(6) HG3 GLN 59 - QB GLN 107 lone 4 97 - 4 - HG3 GLN 59 - QB GLN 407 lone 4 97 - 4 - HG2 GLU 81 - QB GLN 407 lone 2 81 - 2 - 4.9/3622=1 HG2 GLU 81 - QB GLN 107 lone 2 81 - 2 - 4.9/3622=1 HG2 GLU 113 - QB GLN 407 lone 1 65 - 2 - HG2 GLU 113 - QB GLN 107 lone 1 65 - 2 - 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): 2 out of 32 assignments used, quality = 1.00: * HB2 PRO 109 + HA PRO 109 OK 100 100 - 100 - 2.3=100 HB2 PRO 109 + HA PRO 409 OK 58 100 - 58 - 1.8/1018=9, 475=7, 3.9/560=7, 478/3.6=6...(19) QG PRO 75 - HA PRO 409 OK 16 100 - 16 - ~2696=5, ~2692=2, ~3688=2, 2.0/473=2...(8) QG PRO 75 - HA PRO 109 OK 16 100 - 16 - ~2696=5, ~2692=2, ~3688=2, 2.0/473=2...(8) QB ARG 70 - HA PRO 409 OK 14 96 - 14 - 215/3.6=3, 2.5/1016=1, 2581/3.8=1, ~3688=1 QB ARG 70 - HA PRO 109 OK 13 96 - 14 - 215/3.6=2, 2.5/1016=1, 2581/3.8=1, ~3688=1 HB2 GLU 113 - HA PRO 409 poor 9 68 - 13 - 4.0/3693=3, 6.3/3856=3, 7.2/3867=2, 3829/3.6=1...(6) HB2 GLU 113 - HA PRO 109 poor 9 68 - 13 - 4.0/3693=3, 6.3/3856=2, 7.2/3867=2, 3829/3.6=1...(6) QB GLU 76 - HA PRO 409 lone 7 100 - 7 - ~1014=2, ~3691=1, ~3692=1 QB GLU 76 - HA PRO 109 lone 7 100 - 7 - ~1014=2, ~3691=1, ~3692=1 QB GLN 82 - HA PRO 109 lone 6 99 - 7 - 2924/7.9=2 QB GLN 82 - HA PRO 409 lone 6 99 - 7 - 2924/8.0=2 HB3 PRO 98 - HA PRO 409 lone 6 100 - 6 - ~3692=1, ~3691=1 HB3 PRO 98 - HA PRO 109 lone 6 100 - 6 - ~3692=1, ~3691=1 HB3 PRO 126 - HA PRO 109 lone 5 98 - 5 - HB3 PRO 126 - HA PRO 409 lone 5 98 - 5 - HB VAL 104 - HA PRO 409 lone 3 71 - 4 - 3598/3.6=1 HB VAL 104 - HA PRO 109 lone 3 71 - 4 - 3598/3.6=1 HB2 ARG 103 - HA PRO 409 lone 3 100 - 3 - HB2 ARG 103 - HA PRO 109 lone 3 100 - 3 - HG LEU 93 - HA PRO 409 lone 3 99 - 3 - HG LEU 93 - HA PRO 109 lone 3 99 - 3 - HB2 GLU 81 - HA PRO 409 lone 2 76 - 3 - HB2 GLU 81 - HA PRO 109 lone 2 76 - 3 - HB2 GLU 53 - HA PRO 409 lone 1 89 - 1 - HB2 GLU 53 - HA PRO 109 lone 1 89 - 1 - QB ARG 123 - HA PRO 109 lone 1 89 - 1 - QB ARG 123 - HA PRO 409 lone 1 89 - 1 - HB3 GLU 60 - HA PRO 109 lone 1 93 - 1 - QB GLU 54 - HA PRO 409 lone 1 65 - 1 - HB3 GLU 60 - HA PRO 409 lone 1 93 - 1 - QB GLU 54 - HA PRO 109 lone 1 65 - 1 - Peak 473 from c13no.peaks (2.10, 4.46, 62.99 ppm; 3.70 A): 2 out of 28 assignments used, quality = 0.96: * HG2 PRO 109 + HA PRO 109 OK 91 100 - 91 - 3.8=89, 5.0/560=8, 6.0/3711=4, 7.8/553=2 HG2 PRO 109 + HA PRO 409 OK 52 100 - 53 - 2.3/1018=9, 2.3/474=7, 1.8/3682=7, 2.3/472=6...(14) QB GLU 114 - HA PRO 409 OK 39 99 - 40 - 3856=10, 2.5/3867=6, 4.0/573=6, 2.5/3862=5...(12) QB GLU 114 - HA PRO 109 OK 39 99 - 39 - 3856=10, 2.5/3867=6, 4.0/573=6, 2.5/3862=5...(12) HB2 PRO 112 - HA PRO 409 OK 24 99 - 24 - 3.9/3693=3, 1.8/1018=3, 3810/3.6=3, 7.1/553=2...(13) QB PRO 75 - HA PRO 409 OK 23 89 - 27 - 2696/2.3=8, ~2692=4, 249/2.3=3, ~3688=2...(9) QB PRO 75 - HA PRO 109 OK 23 89 - 27 - 2696/2.3=8, ~2692=4, 249/2.3=3, ~3688=2...(9) HB2 PRO 112 - HA PRO 109 OK 23 99 - 24 - 3.9/3693=3, 1.8/1018=3, 3810/3.6=2, 7.1/553=2...(11) QB GLU 85 - HA PRO 109 OK 21 89 - 24 - 2.5/3035=5, 3043/3.6=5, 2.5/3034=4, 3041/6.4=3 QB GLU 85 - HA PRO 409 OK 21 89 - 24 - 2.5/3035=5, 3043/3.6=5, 2.5/3034=4, 3041/7.0=2 HB2 LEU 118 - HA PRO 409 OK 20 92 - 21 - 3.1/3924=8, 477/2.3=2, ~3685=2, 3680/3.8=2...(9) HB2 LEU 118 - HA PRO 109 OK 19 92 - 21 - 3.1/3924=8, 477/2.3=2, ~3685=2, 3680/3.8=2...(9) QB GLN 105 - HA PRO 409 lone 8 97 - 9 - ~4085=3, ~1217=1 QB GLN 105 - HA PRO 109 lone 8 97 - 8 - ~4085=2 HG3 PRO 40 - HA PRO 409 lone 4 100 - 4 - HG3 PRO 40 - HA PRO 109 lone 4 100 - 4 - HG3 PRO 98 - HA PRO 409 lone 4 100 - 4 - HG3 PRO 98 - HA PRO 109 lone 4 100 - 4 - HG3 PRO 97 - HA PRO 109 lone 3 99 - 3 - HG3 PRO 97 - HA PRO 409 lone 3 99 - 3 - QB GLN 59 - HA PRO 109 lone 3 100 - 3 - QB GLN 59 - HA PRO 409 lone 3 100 - 3 - QB GLU 67 - HA PRO 109 lone 2 90 - 2 - QB GLU 67 - HA PRO 409 lone 2 90 - 2 - HB2 GLU 60 - HA PRO 109 lone 2 83 - 2 - HB2 GLU 60 - HA PRO 409 lone 2 83 - 2 - HB3 PRO 38 - HA PRO 109 lone 0 68 - 1 - HB3 PRO 38 - HA PRO 409 lone 0 68 - 1 - Peak 474 from c13no.peaks (3.66, 4.46, 62.99 ppm; 4.96 A): 2 out of 4 assignments used, quality = 1.00: * HD2 PRO 109 + HA PRO 109 OK 100 100 - 100 - 3.6=100 HD2 PRO 109 + HA PRO 409 OK 78 100 - 78 - 478/2.3=16, 3677/3.6=14, 3667=13, 3683/3.8=13...(20) HA MET 83 - HA PRO 409 OK 14 100 - 14 - 478/2.3=3, 3683/3.8=3, 3678/3.6=2, 5.3/1644=1 HA MET 83 - HA PRO 109 OK 14 100 - 14 - 478/2.3=3, 3683/3.8=2, 3678/3.6=2, 5.3/1644=1 Peak 475 from c13no.peaks (4.46, 1.99, 32.18 ppm; 3.61 A): 3 out of 20 assignments used, quality = 1.00: * HA PRO 109 + HB2 PRO 109 OK 100 100 - 100 - 2.3=100 HA PRO 126 + HB3 PRO 126 OK 66 66 - 100 - 2.3=100 HA PRO 109 + HB2 PRO 409 OK 60 100 - 60 - 472=9, 1018/1.8=9, 3.6/478=7, 474/3.0=6...(18) HA PRO 126 - HB3 PRO 426 OK 35 66 - 53 - 1058=9, 580/1.8=6, 2.3/1061=5, 3.6/4078=5...(21) HA GLU 41 - HB2 PRO 409 OK 19 100 - 19 - 3687/1.8=3, 3682/2.3=2, 3666/3.0=2, 3.0/3704=2...(9) HA GLU 41 - HB2 PRO 109 OK 19 100 - 19 - 3687/1.8=3, 3682/2.3=2, 3666/3.0=2, 3.0/3704=2...(9) HA GLU 41 - HB3 PRO 426 OK 14 97 - 14 - 22/1.8=2, 3.0/3690=2, 20/2.2=1, ~3152=1 HA GLU 41 - HB3 PRO 126 OK 13 97 - 14 - 22/1.8=2, 3.0/3690=2, 20/2.2=1, ~3152=1 HA SER 79 - HB2 PRO 409 lone 8 89 - 10 - 3687/1.8=1, 2.9/4085=1 HA SER 79 - HB2 PRO 109 lone 8 89 - 9 - 3687/1.8=1, 2.9/4085=1 HB2 SER 79 - HB2 PRO 409 lone 7 89 - 8 - 3687/1.8=1, 4.0/4085=1 HB2 SER 79 - HB2 PRO 109 lone 7 89 - 8 - 3687/1.8=1 HA PRO 109 - HB3 PRO 426 lone 4 98 - 4 - HA PRO 109 - HB3 PRO 126 lone 4 98 - 4 - HA SER 79 - HB3 PRO 426 lone 4 84 - 5 - HA SER 79 - HB3 PRO 126 lone 4 84 - 4 - HB2 SER 79 - HB3 PRO 426 lone 3 84 - 4 - HB2 SER 79 - HB3 PRO 126 lone 3 84 - 4 - HA PRO 126 - HB2 PRO 109 lone 3 71 - 4 - HA PRO 126 - HB2 PRO 409 lone 3 71 - 4 - 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): 1 out of 56 assignments used, quality = 1.00: * HG2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 - 2.3=100 HG2 PRO 109 - HB2 PRO 409 OK 39 100 - 39 - 2.3/478=4, 3680/2.3=3, ~3683=2, ~3684=2...(24) QB PRO 75 - HB2 PRO 409 OK 18 89 - 21 - 2696/1.8=5, 249=3, ~2692=2, 3680/2.3=1 QB PRO 75 - HB2 PRO 109 OK 18 89 - 21 - 2696/1.8=5, 249=3, ~2692=2, 3680/2.3=1 QB GLU 114 - HB2 PRO 409 OK 15 99 - 15 - 3856/2.3=3, ~3867=1, 3861/4.3=1, 4.0/3704=1...(7) QB GLU 114 - HB2 PRO 109 OK 14 99 - 15 - 3856/2.3=3, 3861/3.9=2, 4.0/3704=1, ~3867=1...(6) HB2 LEU 118 - HB2 PRO 409 OK 13 92 - 15 - ~3924=2, 3.1/3689=2, ~3940=1, 3680/2.3=1 HB2 LEU 118 - HB2 PRO 109 OK 13 92 - 15 - ~3924=2, 3.1/3689=1, ~3940=1, 3680/2.3=1 HB2 PRO 112 - HB2 PRO 409 OK 11 99 - 11 - HB2 PRO 112 - HB2 PRO 109 OK 10 99 - 11 - QB GLU 85 - HB2 PRO 409 lone 8 89 - 9 - 3043/4.3=2, ~3035=1 QB GLU 85 - HB2 PRO 109 lone 8 89 - 9 - 3043/3.9=2, ~3035=1 QB GLN 105 - HB2 PRO 409 lone 6 97 - 7 - 3.2/4085=2 QB GLN 105 - HB2 PRO 109 lone 6 97 - 6 - 3.2/4085=2 HG3 PRO 98 - HB2 PRO 409 lone 3 100 - 3 - HG3 PRO 98 - HB2 PRO 109 lone 3 100 - 3 - HG3 PRO 97 - HB3 PRO 426 lone 2 97 - 2 - HG3 PRO 97 - HB2 PRO 409 lone 2 99 - 2 - HG3 PRO 97 - HB2 PRO 109 lone 2 99 - 2 - HG3 PRO 97 - HB3 PRO 126 lone 2 97 - 2 - HG3 PRO 40 - HB2 PRO 409 lone 2 100 - 2 - HG3 PRO 98 - HB3 PRO 426 lone 2 97 - 2 - HG3 PRO 40 - HB2 PRO 109 lone 2 100 - 2 - QB GLN 59 - HB2 PRO 409 lone 2 100 - 2 - HG3 PRO 98 - HB3 PRO 126 lone 2 97 - 2 - QB GLN 59 - HB2 PRO 109 lone 2 100 - 2 - HB2 PRO 112 - HB3 PRO 426 lone 2 95 - 2 - HB2 PRO 112 - HB3 PRO 126 lone 2 95 - 2 - HG2 PRO 109 - HB3 PRO 126 lone 1 98 - 1 - HG2 PRO 109 - HB3 PRO 426 lone 1 98 - 1 - HG3 PRO 40 - HB3 PRO 426 lone 1 97 - 1 - HG3 PRO 40 - HB3 PRO 126 lone 1 97 - 1 - QB GLU 67 - HB2 PRO 409 lone 1 90 - 1 - QB GLU 67 - HB2 PRO 109 lone 1 90 - 1 - QB GLU 114 - HB3 PRO 426 lone 1 95 - 1 - QB GLU 114 - HB3 PRO 126 lone 1 95 - 1 - QB GLN 105 - HB3 PRO 426 lone 1 93 - 1 - QB GLN 105 - HB3 PRO 126 lone 1 93 - 1 - HB2 LEU 118 - HB3 PRO 126 lone 1 88 - 1 - HB2 LEU 118 - HB3 PRO 426 lone 1 88 - 1 - QB PRO 75 - HB3 PRO 426 lone 1 84 - 1 - QB PRO 75 - HB3 PRO 126 lone 1 84 - 1 - QB GLN 59 - HB3 PRO 426 lone 1 97 - 1 - QB GLN 59 - HB3 PRO 126 lone 1 97 - 1 - QB GLU 85 - HB3 PRO 426 lone 1 84 - 1 - QB GLU 85 - HB3 PRO 126 lone 1 84 - 1 - HB2 GLU 60 - HB2 PRO 409 lone 1 83 - 1 - HB2 GLU 60 - HB2 PRO 109 lone 1 83 - 1 - HB2 GLU 60 - HB3 PRO 126 lone 0 78 - 0 - HB2 GLU 60 - HB3 PRO 426 lone 0 78 - 0 - HB3 PRO 38 - HB3 PRO 426 lone 0 64 - 0 - HB3 PRO 38 - HB2 PRO 409 lone 0 68 - 0 - HB3 PRO 38 - HB3 PRO 126 lone 0 64 - 0 - HB3 PRO 38 - HB2 PRO 109 lone 0 68 - 0 - QB GLU 67 - HB3 PRO 426 lone 0 86 - 0 - QB GLU 67 - HB3 PRO 126 lone 0 86 - 0 - Peak 478 from c13no.peaks (3.66, 1.99, 32.18 ppm; 4.36 A): 2 out of 8 assignments used, quality = 1.00: * HD2 PRO 109 + HB2 PRO 109 OK 100 100 - 100 - 3.0=100 HD2 PRO 109 + HB2 PRO 409 OK 84 100 - 84 - 3683/2.3=14, 3677/3.0=14, 474/2.3=11, ~3678=9...(34) HA MET 83 - HB2 PRO 409 OK 16 100 - 16 - 3683/2.3=3, 474/2.3=2, 3678/3.0=2, ~312=2...(6) HA MET 83 - HB2 PRO 109 OK 16 100 - 16 - 3683/2.3=3, 474/2.3=2, 3678/3.0=2, ~312=2...(6) HD2 PRO 109 - HB3 PRO 126 lone 5 98 - 5 - HD2 PRO 109 - HB3 PRO 426 lone 5 98 - 4 - HA MET 83 - HB3 PRO 426 lone 3 98 - 3 - 2979/7.0=1 HA MET 83 - HB3 PRO 126 lone 3 98 - 3 - 2979/7.1=1 Peak 480 from c13no.peaks (3.82, 4.28, 45.43 ppm; 2.90 A): 1 out of 30 assignments used, quality = 1.00: * HA3 GLY 110 + HA2 GLY 110 OK 100 100 - 100 - 1.8=100 HA3 GLY 110 - HA2 GLY 410 OK 38 100 - 38 - 481=10, 3718/2.9=4, 3.0/3720=4, 3717/3.6=4...(13) HD3 PRO 112 - HA2 GLY 410 OK 27 95 - 29 - 3764/5.4=3, 4.8/3719=3, 562/2.9=2, 558/3.6=2...(10) HD3 PRO 112 - HA2 GLY 110 OK 25 95 - 26 - 6.9=7, 562/3.0=2, 558/3.5=2, 3730/5.3=2...(8) HA GLU 113 - HA2 GLY 410 OK 11 81 - 14 - 2.9/3720=3, ~3718=2, 562/2.9=2, 558/3.6=1 HA GLU 113 - HA2 GLY 110 poor 10 81 - 12 - 2.9/3720=2, 562/3.0=2, ~3718=2, 558/3.5=1 HD3 PRO 58 - HA2 GLY 410 lone 2 100 - 2 - HD3 PRO 58 - HA2 GLY 110 lone 2 100 - 2 - QA GLY 128 - HA2 GLY 410 lone 2 85 - 2 - QA GLY 128 - HA2 GLY 110 lone 2 85 - 2 - HD2 PRO 97 - HA2 GLY 410 lone 2 100 - 2 - HD2 PRO 97 - HA2 GLY 110 lone 1 100 - 1 - HA ARG 48 - HA2 GLY 410 lone 1 92 - 1 - HA ARG 48 - HA2 GLY 110 lone 1 92 - 1 - HA VAL 104 - HA2 GLY 410 lone 1 78 - 2 - HA VAL 104 - HA2 GLY 110 lone 1 78 - 2 - HA GLU 54 - HA2 GLY 410 lone 1 96 - 1 - HA GLU 54 - HA2 GLY 110 lone 1 96 - 1 - HA GLU 81 - HA2 GLY 410 lone 1 93 - 1 - HA GLU 81 - HA2 GLY 110 lone 1 93 - 1 - HD2 PRO 126 - HA2 GLY 410 lone 1 100 - 1 - HD2 PRO 126 - HA2 GLY 110 lone 1 100 - 1 - HD3 PRO 98 - HA2 GLY 410 lone 1 90 - 1 - HD3 PRO 98 - HA2 GLY 110 lone 1 90 - 1 - HA ARG 66 - HA2 GLY 410 lone 1 85 - 1 - HA ARG 66 - HA2 GLY 110 lone 1 85 - 1 - HA LYS 80 - HA2 GLY 410 lone 1 60 - 1 - HA LYS 80 - HA2 GLY 110 lone 1 60 - 1 - HD2 PRO 40 - HA2 GLY 410 lone 0 68 - 1 - HD2 PRO 40 - HA2 GLY 110 lone 0 68 - 1 - Peak 481 from c13no.peaks (4.28, 3.82, 45.43 ppm; 2.93 A): 1 out of 12 assignments used, quality = 1.00: * HA2 GLY 110 + HA3 GLY 110 OK 100 100 - 100 - 1.8=100 HA2 GLY 110 - HA3 GLY 410 OK 37 100 - 37 - 480=8, 3.0/3718=4, 3720/2.9=4, 3.5/3717=4...(14) HB2 SER 111 - HA3 GLY 110 OK 20 60 - 33 - 5.9=12, 1.8/3722=6, ~559=3, 561/3.0=3...(9) HB2 SER 111 - HA3 GLY 410 OK 17 60 - 29 - 1.8/3722=5, 4.0/3717=4, 561/2.9=3, ~559=2...(12) HA ALA 55 - HA3 GLY 410 lone 2 100 - 2 - HA ALA 55 - HA3 GLY 110 lone 2 100 - 2 - HB THR 56 - HA3 GLY 410 lone 2 97 - 2 - HB THR 56 - HA3 GLY 110 lone 1 97 - 1 - HA THR 56 - HA3 GLY 410 lone 1 65 - 1 - HA THR 56 - HA3 GLY 110 lone 1 65 - 1 - HA LEU 122 - HA3 GLY 410 lone 0 57 - 0 - HA LEU 122 - HA3 GLY 110 lone 0 57 - 0 - 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): 2 out of 32 assignments used, quality = 1.00: * HB2 PRO 112 + HA PRO 112 OK 100 100 - 100 - 2.3=100 HB2 PRO 112 + HA PRO 412 OK 78 100 - 78 - 2.3/485=10, 488/3.8=10, 486=8, ~488=8...(36) QB GLU 114 - HA PRO 112 OK 40 90 - 44 - 7.6=11, 4.0/3804=5, 3861/3.6=5, 3.4/3803=5...(15) QB GLU 114 - HA PRO 412 OK 38 90 - 42 - 4.0/3804=6, 3861/3.5=5, 3.4/3803=4, 3857/5.9=4...(17) HG2 PRO 109 - HA PRO 412 OK 15 99 - 15 - 5.0/3809=2, 1041/2.3=2, 2.3/1037=1, ~3680=1 HG2 PRO 109 - HA PRO 112 OK 13 99 - 14 - 5.0/3809=2, 1041/2.3=1, 2.3/1037=1 QB PRO 75 - HA PRO 412 OK 13 98 - 13 - 1041/2.3=1, 5.6/1036=1 QB PRO 75 - HA PRO 112 OK 12 98 - 12 - 1041/2.3=1, 5.6/1036=1 QB GLN 59 - HA PRO 112 OK 12 96 - 13 - 2.5/2204=1 QB GLN 59 - HA PRO 412 OK 12 96 - 13 - HG3 PRO 97 - HA PRO 412 lone 10 100 - 10 - 1041/2.3=1 HG3 PRO 97 - HA PRO 112 lone 9 100 - 10 - 1041/2.3=1 QB GLN 105 - HA PRO 412 lone 9 100 - 9 - 461=1 QB GLN 105 - HA PRO 112 lone 9 100 - 8 - 461=1 HB2 LEU 118 - HA PRO 412 poor 8 76 - 11 - 3.1/3743=2, 3.9/3803=1 HB2 LEU 118 - HA PRO 112 poor 8 76 - 11 - 3.1/3743=2, 3.9/3803=1 QB GLU 85 - HA PRO 412 poor 8 71 - 11 - 3041/5.9=3, 3043/3.5=2 QB GLU 85 - HA PRO 112 poor 8 71 - 11 - 3041/5.8=3, 3043/3.6=2 HB3 PRO 58 - HA PRO 412 lone 7 76 - 9 - HB3 PRO 58 - HA PRO 112 lone 7 76 - 9 - QB GLU 67 - HA PRO 412 lone 4 73 - 5 - 4.0/3805=1 HB2 GLU 60 - HA PRO 412 lone 4 63 - 6 - 4.2/3803=1 HB2 GLU 60 - HA PRO 112 lone 4 63 - 6 - 4.2/3803=1 QB GLU 67 - HA PRO 112 lone 3 73 - 5 - 4.0/3805=1 HG3 PRO 98 - HA PRO 412 lone 3 100 - 3 - HG3 PRO 98 - HA PRO 112 lone 3 100 - 3 - HB3 PRO 38 - HA PRO 412 lone 3 87 - 3 - HB3 PRO 38 - HA PRO 112 lone 3 87 - 3 - HG3 PRO 40 - HA PRO 412 lone 2 95 - 2 - HG3 PRO 40 - HA PRO 112 lone 2 95 - 2 - QG PRO 126 - HA PRO 412 lone 1 57 - 2 - QG PRO 126 - HA PRO 112 lone 1 57 - 2 - Peak 485 from c13no.peaks (2.54, 3.98, 66.42 ppm; 4.65 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 112 + HA PRO 112 OK 100 100 - 100 - 3.8=100 HG2 PRO 112 + HA PRO 412 OK 90 100 - 90 - 488/2.3=20, 1050/3.8=16, 3770/3.6=14, 3757/3.6=12...(34) HB3 CYS 69 - HA PRO 412 lone 5 63 - 8 - 3757/3.6=1 HB3 CYS 69 - HA PRO 112 lone 5 63 - 8 - 3757/3.6=1 Peak 486 from c13no.peaks (3.98, 2.10, 32.80 ppm; 3.52 A): 4 out of 56 assignments used, quality = 1.00: * HA PRO 112 + HB2 PRO 112 OK 100 100 - 100 - 2.3=100 HA PRO 112 + HB2 PRO 412 OK 76 100 - 76 - 485/2.3=9, 3.8/488=9, 484=8, 2.3/3798=7...(36) HB3 SER 111 + HB2 PRO 412 OK 59 93 - 63 - 3733/3.0=7, ~3767=5, ~3766=5, ~3765=4...(30) HB3 SER 111 + HB2 PRO 112 OK 52 93 - 56 - 7.2=12, 3733/3.0=8, ~3767=5, ~3766=5...(18) HD2 PRO 75 - HB2 PRO 412 OK 15 83 - 19 - 2686=2, 3.8/3802=2, 1.8/1009=2, 2684/2.3=1...(6) HD2 PRO 75 - HB2 PRO 112 OK 15 83 - 18 - 2686=2, 3.8/3802=2, 1.8/1009=2, 2684/2.3=1 HA GLN 105 - HB2 PRO 412 OK 10 99 - 10 - 459=1 HA GLN 105 - HB2 PRO 112 lone 10 99 - 10 - 459=1 HA GLN 59 - HB2 PRO 412 poor 10 73 - 13 - HA GLN 59 - HB2 PRO 112 poor 9 73 - 13 - HA PHE 92 - HB2 PRO 412 lone 8 95 - 9 - ~1166=1 HA PHE 92 - HB2 PRO 112 lone 8 95 - 9 - ~1166=1 HA ARG 46 - HB2 PRO 412 lone 7 100 - 7 - HA GLN 91 - HB2 PRO 412 lone 7 97 - 7 - HA GLN 91 - HB2 PRO 112 lone 7 97 - 7 - HA ARG 46 - HB2 PRO 112 lone 6 100 - 6 - QA GLY 127 - HB2 PRO 412 lone 6 96 - 6 - ~288=1 QA GLY 106 - HB2 PRO 412 lone 6 63 - 9 - ~526=2 QA GLY 127 - HB2 PRO 112 lone 6 96 - 6 - ~288=1 QA GLY 106 - HB2 PRO 112 lone 6 63 - 9 - ~526=2 HA GLN 71 - HB2 PRO 412 lone 4 100 - 4 - HA GLN 71 - HB2 PRO 112 lone 4 100 - 4 - HA GLN 82 - HB2 PRO 412 lone 3 65 - 5 - ~1059=1, 2.9/3807=1 HA GLN 82 - HB2 PRO 112 lone 3 65 - 5 - ~1059=1, 2.9/3807=1 QA GLY 121 - HB2 PRO 412 lone 3 100 - 3 - QA GLY 121 - HB2 PRO 112 lone 3 100 - 3 - HA PRO 112 - HB3 PRO 338 lone 3 87 - 3 - HA PRO 112 - HB3 PRO 38 lone 3 87 - 3 - HB3 SER 79 - HB2 PRO 412 lone 2 89 - 2 - HB3 SER 79 - HB2 PRO 112 lone 2 89 - 2 - HA GLN 105 - HB3 PRO 338 lone 2 85 - 2 - HA GLN 105 - HB3 PRO 38 lone 2 85 - 2 - QA GLY 121 - HB3 PRO 338 lone 1 86 - 1 - QA GLY 121 - HB3 PRO 38 lone 1 86 - 1 - HA GLN 59 - HB3 PRO 38 lone 1 57 - 2 - HA GLN 59 - HB3 PRO 338 lone 1 57 - 2 - HB3 SER 111 - HB3 PRO 338 lone 1 76 - 1 - HB3 SER 111 - HB3 PRO 38 lone 1 76 - 1 - HA PHE 92 - HB3 PRO 338 lone 1 78 - 1 - HA PHE 92 - HB3 PRO 38 lone 0 78 - 1 - HA GLN 71 - HB3 PRO 338 lone 0 87 - 0 - HA GLN 71 - HB3 PRO 38 lone 0 87 - 0 - HD2 PRO 75 - HB3 PRO 338 lone 0 66 - 1 - HD2 PRO 75 - HB3 PRO 38 lone 0 66 - 1 - HA GLN 91 - HB3 PRO 338 lone 0 81 - 0 - HA GLN 91 - HB3 PRO 38 lone 0 81 - 0 - QA GLY 106 - HB3 PRO 338 lone 0 48 - 1 - HA ARG 46 - HB3 PRO 38 lone 0 87 - 0 - QA GLY 106 - HB3 PRO 38 lone 0 48 - 1 - HA ARG 46 - HB3 PRO 338 lone 0 87 - 0 - QA GLY 127 - HB3 PRO 338 lone 0 79 - 0 - QA GLY 127 - HB3 PRO 38 lone 0 79 - 0 - HB3 SER 79 - HB3 PRO 338 lone 0 71 - 0 - HB3 SER 79 - HB3 PRO 38 lone 0 71 - 0 - HA GLN 82 - HB3 PRO 338 lone 0 50 - 1 - HA GLN 82 - HB3 PRO 38 lone 0 50 - 1 - 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): 2 out of 8 assignments used, quality = 1.00: * HG2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 - 2.3=100 HG2 PRO 112 + HB2 PRO 412 OK 92 100 - 92 - 1050/2.3=16, 485/2.3=10, 3770/3.0=10, 1.8/3797=10...(51) HG2 PRO 112 - HB3 PRO 338 lone 4 87 - 4 - HG2 PRO 112 - HB3 PRO 38 lone 4 87 - 4 - HB3 CYS 69 - HB2 PRO 412 lone 4 63 - 6 - HB3 CYS 69 - HB2 PRO 112 lone 3 63 - 5 - HB3 CYS 69 - HB3 PRO 338 lone 1 48 - 1 - HB3 CYS 69 - HB3 PRO 38 lone 1 48 - 1 - 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): 2 out of 56 assignments used, quality = 1.00: * HB2 GLU 113 + HA GLU 113 OK 100 100 - 100 - 3.0=100 HB2 GLU 113 + HA GLU 413 OK 67 100 - 68 - 3.0/491=8, 493=7, 3.0/492=6, 3829/3.0=6...(32) HB2 GLU 81 - HA GLU 413 OK 17 100 - 17 - 4.0/3825=2, 3851/4.0=1, 3853/4.0=1, 3.0/491=1...(7) HB2 GLU 81 - HA GLU 113 OK 16 100 - 16 - 3851/3.6=2, 3853/3.6=2, 4.0/3825=2, 3.0/491=1...(6) QB GLN 82 - HA GLU 413 OK 13 87 - 15 - 3.3/3822=2, ~1059=2, 2924/8.3=1 QB GLN 82 - HA GLU 113 OK 13 87 - 15 - 3.3/3822=2, ~1059=1, 2924/8.2=1, 308/3.6=1 HB2 PRO 109 - HA GLU 413 poor 8 68 - 12 - 3.9/3821=2, ~3694=2, ~3693=2, 3695/3.0=1 HB2 PRO 109 - HA GLU 113 poor 8 68 - 12 - 3.9/3821=2, ~3694=2, ~3693=2, 3695/2.9=1 HB2 GLU 113 - HA ARG 366 poor 6 58 - 11 - 3831/3.0=2, ~3830=1, 493=1 HB2 GLU 113 - HA ARG 66 poor 6 58 - 10 - 3831/3.0=2, ~3830=1 HB3 GLU 60 - HA GLU 413 lone 5 96 - 5 - 2252/3.6=2 HB3 GLU 60 - HA GLU 113 lone 4 96 - 5 - 2252/3.6=2 HG LEU 68 - HA ARG 366 lone 4 37 - 10 - ~2504=2, 1528/3.3=1, 2527/3.6=1, 2528/6.6=1 HB3 PRO 97 - HA GLU 413 lone 3 87 - 3 - HB3 PRO 97 - HA GLU 113 lone 3 87 - 3 - HB2 GLU 81 - HA ARG 366 lone 3 57 - 5 - HB2 GLU 81 - HA ARG 66 lone 3 57 - 5 - HG LEU 68 - HA ARG 66 lone 3 37 - 7 - ~2504=2, 2527/3.6=1, 1528/3.3=1, 5.2/3824=1 HG LEU 93 - HA GLU 413 lone 2 83 - 3 - HG LEU 93 - HA GLU 113 lone 2 83 - 3 - QB GLU 99 - HA GLU 413 lone 2 60 - 4 - QB GLU 99 - HA GLU 113 lone 2 60 - 4 - HB3 PRO 97 - HA ARG 366 lone 2 44 - 4 - HB3 PRO 97 - HA ARG 66 lone 2 44 - 4 - HB3 GLU 60 - HA ARG 366 lone 2 51 - 3 - HB3 GLU 60 - HA ARG 66 lone 2 51 - 3 - HG LEU 68 - HA GLU 413 lone 2 76 - 2 - HG LEU 68 - HA GLU 113 lone 2 76 - 2 - HB2 ARG 103 - HA GLU 413 lone 2 81 - 2 - HB2 ARG 103 - HA GLU 113 lone 2 81 - 2 - QB GLU 54 - HA GLU 113 lone 1 100 - 1 - QB GLU 54 - HA GLU 413 lone 1 100 - 1 - QB GLN 82 - HA ARG 366 lone 1 44 - 3 - QB GLN 82 - HA ARG 66 lone 1 44 - 3 - QB GLU 99 - HA ARG 366 lone 1 28 - 3 - HG LEU 93 - HA ARG 366 lone 1 41 - 2 - QB GLU 99 - HA ARG 66 lone 1 28 - 3 - HG LEU 93 - HA ARG 66 lone 1 41 - 2 - HB3 PRO 98 - HA GLU 413 lone 1 63 - 1 - HB3 PRO 98 - HA GLU 113 lone 1 63 - 1 - QB GLU 76 - HA GLU 413 lone 1 68 - 1 - QB GLU 76 - HA GLU 113 lone 1 68 - 1 - HB2 ARG 103 - HA ARG 366 lone 1 40 - 1 - QG PRO 38 - HA GLU 413 lone 1 60 - 1 - HB2 ARG 103 - HA ARG 66 lone 1 40 - 1 - QG PRO 38 - HA GLU 113 lone 1 60 - 1 - QB GLU 54 - HA ARG 366 lone 1 58 - 1 - QB GLU 54 - HA ARG 66 lone 0 58 - 1 - HB3 PRO 98 - HA ARG 366 lone 0 29 - 1 - HB3 PRO 98 - HA ARG 66 lone 0 29 - 1 - QB GLU 76 - HA ARG 366 lone 0 32 - 1 - QB GLU 76 - HA ARG 66 lone 0 32 - 1 - HB2 PRO 109 - HA ARG 366 lone 0 32 - 1 - HB2 PRO 109 - HA ARG 66 lone 0 32 - 1 - QG PRO 38 - HA ARG 366 lone 0 28 - 1 - QG PRO 38 - HA ARG 66 lone 0 28 - 1 - Peak 491 from c13no.peaks (2.22, 3.80, 61.11 ppm; 3.39 A): 2 out of 20 assignments used, quality = 0.97: * HG3 GLU 113 + HA GLU 113 OK 92 100 - 92 - 3.6=83, 3851/3.0=13, 1267/2.9=10, 3850/3.0=10...(12) HG3 GLU 113 + HA GLU 413 OK 68 100 - 68 - 1431=10, 1267/3.0=10, 1.8/492=8, 3851/3.0=8...(23) HG3 GLU 81 - HA GLU 413 OK 13 100 - 13 - 1267/3.0=1, 3.0/490=1, 3849/3.0=1, 495/3.0=1...(6) HG3 GLU 81 - HA GLU 113 OK 12 100 - 12 - 3.0/490=1, 1267/2.9=1, 3849/3.0=1, 4.9/3822=1...(7) HB2 MET 83 - HA GLU 413 lone 6 100 - 6 - HB2 MET 83 - HA GLU 113 lone 6 100 - 6 - HG3 GLU 67 - HA ARG 66 poor 6 26 - 23 - 7.0=11, 2468/3.6=4, ~2456=2, 2459/3.3=2...(7) HG3 GLU 67 - HA ARG 366 poor 5 26 - 18 - 2468/3.6=3, 4.8/3823=2, ~2456=2, 2459/3.3=2...(7) HG3 GLU 113 - HA ARG 366 lone 4 58 - 7 - HG3 GLU 113 - HA ARG 66 lone 4 58 - 6 - HG3 PRO 58 - HA GLU 413 lone 3 60 - 5 - HG3 PRO 58 - HA GLU 113 lone 3 60 - 5 - HG3 GLU 67 - HA GLU 413 lone 2 57 - 4 - HG3 GLU 81 - HA ARG 366 lone 2 57 - 4 - HG3 GLU 81 - HA ARG 66 lone 2 57 - 4 - HG3 GLU 67 - HA GLU 113 lone 2 57 - 4 - HB2 MET 83 - HA ARG 366 lone 1 57 - 3 - HB2 MET 83 - HA ARG 66 lone 1 57 - 2 - HG3 PRO 58 - HA ARG 366 lone 1 28 - 5 - HG3 PRO 58 - HA ARG 66 lone 1 28 - 4 - Peak 492 from c13no.peaks (2.46, 3.80, 61.11 ppm; 3.70 A): 2 out of 28 assignments used, quality = 1.00: * HG2 GLU 113 + HA GLU 113 OK 100 100 - 100 - 3.6=100 HG2 GLU 113 + HA GLU 413 OK 75 100 - 75 - 1.8/491=12, 1266/3.0=10, 1429=10, 3853/3.0=9...(24) HG3 GLN 59 - HA GLU 113 lone 9 90 - 10 - 3.5/843=1 HG3 GLN 59 - HA GLU 413 lone 8 90 - 9 - HG3 GLN 64 - HA ARG 366 poor 8 46 - 17 - 2352/5.8=3, 5.5/203=2, 2334/8.1=2, 2335/8.1=1...(6) QG GLN 82 - HA GLU 413 lone 7 83 - 9 - 4.3/3822=2, 2.1/490=2 QG GLN 82 - HA GLU 113 lone 7 83 - 9 - 4.3/3822=2, 2.1/490=2 QB GLU 90 - HA GLU 413 lone 6 99 - 6 - QB GLU 90 - HA GLU 113 lone 6 99 - 6 - HG3 GLN 64 - HA GLU 413 lone 6 89 - 6 - HG3 GLN 64 - HA GLU 113 lone 6 89 - 6 - HG3 GLN 64 - HA ARG 66 poor 5 46 - 12 - 2352/5.8=4, 1339/7.9=2 HG2 GLU 113 - HA ARG 366 lone 5 58 - 9 - 1429=1 HG2 GLU 113 - HA ARG 66 lone 5 58 - 8 - QB GLU 90 - HA ARG 366 lone 4 56 - 8 - 3205/3.6=2, 7.8/3844=1, 3.3/411=1 QB GLU 90 - HA ARG 66 lone 4 56 - 7 - 3205/3.6=2, 7.8/3844=1 QG GLN 107 - HA GLU 413 lone 2 65 - 3 - QG GLN 107 - HA GLU 113 lone 2 65 - 3 - HG3 GLN 59 - HA ARG 366 lone 2 47 - 4 - HG3 GLN 59 - HA ARG 66 lone 2 47 - 4 - HG3 GLN 71 - HA GLU 113 lone 2 90 - 2 - HG3 GLN 71 - HA GLU 413 lone 2 90 - 2 - QG GLN 82 - HA ARG 366 lone 1 41 - 2 - HG3 GLN 71 - HA ARG 366 lone 1 47 - 2 - QG GLN 82 - HA ARG 66 lone 1 41 - 2 - HG3 GLN 71 - HA ARG 66 lone 1 47 - 1 - QG GLN 107 - HA ARG 366 lone 0 31 - 1 - QG GLN 107 - HA ARG 66 lone 0 31 - 1 - Peak 493 from c13no.peaks (3.80, 2.02, 29.02 ppm; 3.29 A): 2 out of 66 assignments used, quality = 1.00: * HA GLU 113 + HB2 GLU 113 OK 100 100 - 100 - 3.0=100 HA GLU 113 + HB2 GLU 413 OK 68 100 - 69 - 490=10, 491/2.8=8, 492/2.8=6, 3.6/3851=6...(32) HD3 PRO 112 - HB2 GLU 413 OK 38 99 - 39 - 1437/1.8=3, 1431/2.8=3, 547/3.8=3, 5.6/3829=2...(22) HD3 PRO 112 - HB2 GLU 113 OK 33 99 - 33 - 8.2=6, 5.6/3829=3, 8.7/3851=3, 1437/1.8=3...(15) HA LYS 80 - HB2 GLU 81 OK 18 64 - 29 - 6.1=16, 3.6/3831=6, 2905/4.6=3, 730/7.8=1...(7) HA3 GLY 110 - HB2 GLU 413 OK 16 81 - 20 - 3718/3.8=3, 3.0/3829=2, ~3827=2, ~1255=1...(9) HA LYS 80 - HB2 GLU 381 OK 16 64 - 25 - 2900/3.9=6, 3.6/3831=4, 2905/4.7=3, 5.4/292=2...(10) HA3 GLY 110 - HB2 GLU 113 OK 15 81 - 19 - 3718/4.0=2, 3.0/3829=2, ~3827=1, ~1255=1...(7) HA GLU 113 - HB2 GLU 381 OK 12 67 - 17 - 490=2, 3.6/3851=2, 3.6/3853=2, 3825/3.9=2...(6) HA GLU 113 - HB2 GLU 81 OK 11 67 - 17 - 490=2, 3.6/3851=1, 3.6/3853=1, 3825/4.0=1...(6) HA ARG 66 - HB2 GLU 413 lone 10 100 - 10 - 3.0/3831=2 HA VAL 104 - QB GLU 399 poor 10 59 - 17 - 3587/2.1=5, 3572/4.0=2, 3570/2.5=1, 3570/5.5=1 HA VAL 104 - QB GLU 99 poor 10 59 - 16 - 3587/2.1=4, 3572/4.0=2, 3570/2.5=1, 3570/5.2=1 HA ARG 66 - HB2 GLU 113 lone 9 100 - 9 - 3.0/3831=2 HA LEU 62 - HB2 GLU 413 lone 8 89 - 9 - 1429/2.8=1, 1431/2.8=1 HA LYS 80 - HB2 GLU 413 lone 8 99 - 8 - 3.6/3831=2 HA LYS 80 - HB2 GLU 113 lone 7 99 - 8 - 3.6/3831=2 HA LEU 62 - HB2 GLU 113 lone 7 89 - 8 - 1429/3.0=1, 1431/3.0=1 HD2 PRO 97 - QB GLU 99 poor 7 42 - 17 - 8.8=5, 3.0/3391=2, 3375/6.6=2, 1616/5.6=1 HD2 PRO 97 - QB GLU 399 poor 7 42 - 17 - 3.0/3391=2, 3384/7.8=1, 3375/7.2=1, 9.0/3454=1 HD3 PRO 58 - HB2 GLU 413 lone 6 89 - 7 - HD3 PRO 58 - HB2 GLU 113 lone 6 89 - 6 - HD3 PRO 112 - QB GLU 99 lone 5 56 - 10 - HD3 PRO 112 - QB GLU 399 lone 5 56 - 9 - HA ARG 66 - HB2 GLU 381 lone 3 67 - 4 - HA ARG 66 - HB2 GLU 81 lone 3 67 - 4 - HD2 PRO 97 - HB2 GLU 413 lone 3 83 - 3 - HA VAL 104 - HB2 GLU 413 lone 3 100 - 3 - HD2 PRO 97 - HB2 GLU 113 lone 3 83 - 3 - HA VAL 104 - HB2 GLU 113 lone 3 100 - 3 - HD3 PRO 58 - QB GLU 99 lone 2 46 - 5 - HD3 PRO 112 - HB2 GLU 381 lone 2 64 - 3 - HD3 PRO 58 - QB GLU 399 lone 2 46 - 5 - HD3 PRO 112 - HB2 GLU 81 lone 2 64 - 3 - HA GLU 113 - QB GLU 99 lone 2 59 - 3 - HA GLU 113 - QB GLU 399 lone 2 59 - 3 - HA ARG 66 - QB GLU 99 lone 2 58 - 3 - HA ARG 66 - QB GLU 399 lone 2 58 - 3 - HA2 GLY 94 - HB2 GLU 413 lone 2 97 - 2 - HA2 GLY 94 - HB2 GLU 113 lone 2 97 - 2 - HA2 GLY 94 - QB GLU 399 lone 1 54 - 2 - HA2 GLY 94 - QB GLU 99 lone 1 54 - 2 - HD3 PRO 58 - HB2 GLU 381 lone 1 53 - 2 - HD3 PRO 58 - HB2 GLU 81 lone 1 53 - 2 - HD2 PRO 126 - HB2 GLU 413 lone 1 73 - 1 - HD2 PRO 126 - HB2 GLU 113 lone 1 73 - 1 - HA LYS 80 - QB GLU 99 lone 1 56 - 1 - HA VAL 104 - HB2 GLU 381 lone 1 67 - 1 - HD2 PRO 126 - QB GLU 99 lone 1 36 - 2 - HA LYS 80 - QB GLU 399 lone 1 56 - 1 - HA VAL 104 - HB2 GLU 81 lone 1 67 - 1 - HD2 PRO 126 - QB GLU 399 lone 1 36 - 2 - HA LEU 62 - HB2 GLU 381 lone 1 53 - 1 - HA LEU 62 - HB2 GLU 81 lone 1 53 - 1 - HA2 GLY 94 - HB2 GLU 381 lone 1 62 - 1 - HA2 GLY 94 - HB2 GLU 81 lone 1 62 - 1 - HA3 GLY 110 - HB2 GLU 381 lone 1 47 - 1 - HA3 GLY 110 - HB2 GLU 81 lone 1 47 - 1 - HD2 PRO 97 - HB2 GLU 381 lone 0 49 - 1 - HD2 PRO 97 - HB2 GLU 81 lone 0 49 - 1 - HA3 GLY 110 - QB GLU 99 lone 0 41 - 1 - HA LEU 62 - QB GLU 99 lone 0 46 - 1 - HA LEU 62 - QB GLU 399 lone 0 46 - 1 - HA3 GLY 110 - QB GLU 399 lone 0 41 - 1 - HD2 PRO 126 - HB2 GLU 381 lone 0 42 - 1 - HD2 PRO 126 - HB2 GLU 81 lone 0 42 - 1 - Peak 494 from c13no.peaks (2.02, 2.02, 29.02 ppm; diagonal): 2 out of 3 assignments used, quality = 1.00: * HB2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 66 66 - 100 QB GLU 99 - QB GLU 99 OK 28 28 - 100 Peak 495 from c13no.peaks (2.22, 2.02, 29.02 ppm; 2.83 A): 3 out of 30 assignments used, quality = 0.98: * HG3 GLU 113 + HB2 GLU 113 OK 89 100 - 89 - 3.0=84, 3850/1.8=10, 491/3.0=7, 1267/4.0=5...(8) HG3 GLU 113 + HB2 GLU 413 OK 59 100 - 60 - 3851=12, 1.8/496=8, 3846/2.8=7, 3850/1.8=6...(23) HG3 GLU 81 + HB2 GLU 81 OK 58 66 - 88 - 3.0=83, 2907/3.0=9, 2913/4.0=5, 3849/1.8=4...(9) HG3 GLU 81 - HB2 GLU 381 OK 23 66 - 34 - 2907/3.0=7, 2913/3.9=5, ~2906=3, ~302=3...(16) HG3 GLU 81 - HB2 GLU 413 OK 12 100 - 12 - 3849/1.8=1, 3847/2.8=1 HG3 GLU 81 - HB2 GLU 113 OK 11 100 - 11 - 3849/1.8=1 HG3 GLU 113 - HB2 GLU 381 OK 10 67 - 15 - 3851=3, 1.8/3853=2, 1375/3.0=1, 3850/1.8=1 HG3 GLU 113 - HB2 GLU 81 poor 10 67 - 14 - 3851=3, 1.8/3853=2, 1375/3.0=1, 3850/1.8=1 HB2 MET 83 - HB2 GLU 381 lone 6 66 - 9 - 1375/3.0=2, 1058/4.7=1, 310/8.9=1, 1051/3.9=1 HB2 MET 83 - HB2 GLU 81 lone 5 66 - 7 - 1375/3.0=2, 1058/4.6=1 HB2 MET 83 - HB2 GLU 413 lone 4 100 - 4 - HB2 MET 83 - HB2 GLU 113 lone 3 100 - 3 - HG3 PRO 58 - HB2 GLU 413 lone 1 60 - 2 - HG3 PRO 58 - HB2 GLU 113 lone 1 60 - 2 - HG3 GLU 113 - QB GLU 99 lone 1 59 - 1 - HG3 GLU 113 - QB GLU 399 lone 1 59 - 1 - HG3 GLU 67 - HB2 GLU 413 lone 1 57 - 1 - HG3 GLU 67 - HB2 GLU 113 lone 1 57 - 1 - HG3 PRO 58 - QB GLU 99 lone 0 28 - 1 - HG3 PRO 58 - QB GLU 399 lone 0 28 - 1 - HG3 PRO 58 - HB2 GLU 381 lone 0 33 - 1 - HG3 PRO 58 - HB2 GLU 81 lone 0 33 - 1 - HB2 MET 83 - QB GLU 99 lone 0 58 - 0 - HB2 MET 83 - QB GLU 399 lone 0 58 - 0 - HG3 GLU 67 - QB GLU 399 lone 0 27 - 1 - HG3 GLU 81 - QB GLU 99 lone 0 58 - 0 - HG3 GLU 81 - QB GLU 399 lone 0 58 - 0 - HG3 GLU 67 - QB GLU 99 lone 0 27 - 1 - HG3 GLU 67 - HB2 GLU 381 lone 0 31 - 0 - HG3 GLU 67 - HB2 GLU 81 lone 0 31 - 0 - Peak 496 from c13no.peaks (2.46, 2.02, 29.02 ppm; 3.09 A): 2 out of 42 assignments used, quality = 1.00: * HG2 GLU 113 + HB2 GLU 113 OK 100 100 - 100 - 3.0=100 HG2 GLU 113 + HB2 GLU 413 OK 66 100 - 66 - 3853=12, 1.8/3851=10, 3847/2.8=9, 3848/1.8=8...(24) HG2 GLU 113 - HB2 GLU 381 OK 12 67 - 18 - 3853=3, 1.8/3851=2, 1056/4.7=2, 3852/1.8=1 HG2 GLU 113 - HB2 GLU 81 OK 11 67 - 17 - 3853=3, 1.8/3851=2, 1056/4.6=2, 3852/1.8=1 QG GLN 82 - HB2 GLU 81 poor 10 49 - 20 - 7.1=8, 1056/4.6=4, 3.3/304=2, ~292=2...(7) QG GLN 82 - HB2 GLU 413 lone 6 83 - 8 - 4.3/3828=1 QG GLN 82 - HB2 GLU 113 lone 6 83 - 7 - 4.3/3828=1 QG GLN 82 - HB2 GLU 381 poor 6 49 - 12 - 1056/4.7=2, 3.3/304=1, 4.3/3828=1, ~292=1 HG3 GLN 59 - HB2 GLU 113 lone 3 90 - 4 - HG3 GLN 64 - HB2 GLU 413 lone 3 89 - 4 - HG3 GLN 59 - HB2 GLU 413 lone 3 90 - 4 - HG3 GLN 64 - HB2 GLU 113 lone 3 89 - 3 - QB GLU 90 - HB2 GLU 413 lone 3 99 - 3 - QB GLU 90 - HB2 GLU 113 lone 3 99 - 3 - HG3 GLN 71 - HB2 GLU 381 lone 1 55 - 2 - HG3 GLN 71 - HB2 GLU 81 lone 1 55 - 2 - HG2 GLU 113 - QB GLU 99 lone 1 59 - 1 - HG3 GLN 71 - HB2 GLU 113 lone 1 90 - 1 - HG2 GLU 113 - QB GLU 399 lone 1 59 - 1 - QG GLN 107 - QB GLU 99 lone 1 31 - 3 - ~1237=1, ~1241=1 HG3 GLN 71 - HB2 GLU 413 lone 1 90 - 1 - QG GLN 107 - QB GLU 399 lone 1 31 - 3 - ~1237=1, ~1241=1 QG GLN 107 - HB2 GLU 81 lone 1 37 - 2 - 3625/4.6=1 QG GLN 107 - HB2 GLU 381 lone 1 37 - 2 - 3625/4.7=1 HG3 GLN 64 - QB GLU 399 lone 1 46 - 1 - QG GLN 107 - HB2 GLU 413 lone 1 65 - 1 - QG GLN 107 - HB2 GLU 113 lone 1 65 - 1 - HG3 GLN 71 - QB GLU 399 lone 1 48 - 1 - HG3 GLN 64 - QB GLU 99 lone 1 46 - 1 - HG3 GLN 71 - QB GLU 99 lone 1 48 - 1 - HG3 GLN 59 - HB2 GLU 381 lone 0 55 - 1 - HG3 GLN 59 - HB2 GLU 81 lone 0 55 - 1 - QB GLU 90 - QB GLU 399 lone 0 57 - 1 - QB GLU 90 - QB GLU 99 lone 0 57 - 1 - HG3 GLN 64 - HB2 GLU 381 lone 0 53 - 1 - HG3 GLN 64 - HB2 GLU 81 lone 0 53 - 1 - QB GLU 90 - HB2 GLU 381 lone 0 65 - 0 - QB GLU 90 - HB2 GLU 81 lone 0 65 - 0 - HG3 GLN 59 - QB GLU 99 lone 0 48 - 1 - HG3 GLN 59 - QB GLU 399 lone 0 48 - 1 - QG GLN 82 - QB GLU 99 lone 0 42 - 0 - QG GLN 82 - QB GLU 399 lone 0 42 - 0 - 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): 5 out of 52 assignments used, quality = 0.90: * HG3 GLU 114 + HA GLU 114 OK 64 100 - 64 - 4.2=45, 1.8/1444=10, 3864/3.0=6, 3865/3.6=5...(8) HG3 GLU 114 + HA GLU 414 OK 44 100 - 44 - 1.8/1444=7, 1446=6, 2.5/509=5, 3864/3.0=5...(15) HG2 PRO 58 + HA GLU 414 OK 23 98 - 24 - 2.3/504=3, 510/2.5=3, 2158=2, 2.3/2150=2...(10) HG2 PRO 58 + HA GLU 114 OK 23 98 - 23 - 2.3/504=3, 510/2.5=2, 2158=2, 2.3/2150=2...(10) QG GLU 54 + HA TYR 52 OK 17 67 - 26 - 2191/3.7=6, 8.4=6, 2190/5.7=4, 2192/3.6=2...(8) QG GLU 54 - HA TYR 352 OK 17 67 - 26 - 2191/3.7=6, 2190/5.7=4, 1446=3, 2192/3.6=2...(10) HG2 PRO 58 - HA TYR 352 OK 17 65 - 26 - ~795=3, 2179/5.7=3, 2.3/2150=3, 2158=2...(12) HG2 PRO 58 - HA TYR 52 OK 17 65 - 26 - ~795=3, 2179/5.7=3, 2.3/2150=3, 2158=2...(12) HG3 GLU 85 - HA GLU 414 OK 12 97 - 13 - 1389=2, 1.8/1390=2, 2.5/331=1, 510/2.5=1 HG3 GLU 85 - HA GLU 114 OK 12 97 - 12 - 1389=2, 1.8/1390=2, 2.5/331=1, 510/2.5=1 HG2 PRO 97 - HA TYR 352 poor 9 59 - 16 - 3429/5.7=3, ~3382=3, 243/3.7=2, ~2061=1 HG2 PRO 97 - HA TYR 52 poor 9 59 - 15 - 3429/5.7=3, ~3382=3, 243/3.7=2, ~2061=1 HB VAL 119 - HA GLU 114 lone 8 100 - 8 - 2.1/3881=3, 2.1/1760=1 HB VAL 119 - HA GLU 414 lone 8 100 - 8 - 2.1/3881=3, 2.1/1760=1 HB2 LEU 89 - HA GLU 414 lone 7 100 - 7 - 5.7/3881=2, 4.0/3874=1 HB VAL 119 - HA TYR 352 poor 7 69 - 10 - 2.1/3881=2, 2.1/1760=2, ~3957=2, 243/3.7=1 HB2 LEU 89 - HA GLU 114 lone 7 100 - 7 - 5.7/3881=1, 4.0/3874=1 HB VAL 119 - HA TYR 52 lone 7 69 - 10 - 2.1/3881=2, 2.1/1760=2, ~3957=2, 243/3.7=1 HB2 GLN 64 - HA TYR 352 lone 5 60 - 8 - HB2 GLN 64 - HA TYR 52 lone 4 60 - 7 - HG3 GLU 67 - HA GLU 414 lone 4 90 - 4 - HG3 GLU 67 - HA GLU 114 lone 4 90 - 4 - HG3 GLU 114 - HA TYR 352 lone 4 69 - 5 - HG2 PRO 97 - HA GLU 414 lone 4 93 - 4 - HG2 PRO 97 - HA GLU 114 lone 4 93 - 4 - HG3 GLU 114 - HA TYR 52 lone 4 69 - 5 - HG2 PRO 40 - HA GLU 414 lone 3 100 - 3 - HG2 PRO 40 - HA GLU 114 lone 3 100 - 3 - HG2 PRO 40 - HA TYR 352 lone 3 68 - 5 - HG2 PRO 40 - HA TYR 52 lone 3 68 - 4 - QG GLU 54 - HA GLU 414 lone 3 99 - 3 - QG GLU 54 - HA GLU 114 lone 3 99 - 3 - QB GLN 107 - HA GLU 414 lone 2 60 - 4 - QB GLN 107 - HA GLU 114 lone 2 60 - 4 - HB2 GLN 64 - HA GLU 414 lone 2 95 - 2 - HB2 GLN 64 - HA GLU 114 lone 2 95 - 2 - HG3 GLU 76 - HA GLU 414 lone 2 93 - 2 - HG3 GLU 67 - HA TYR 352 lone 2 56 - 3 - HG3 GLU 76 - HA GLU 114 lone 2 93 - 2 - HB2 PRO 38 - HA GLU 414 lone 2 100 - 1 - HG3 GLU 67 - HA TYR 52 lone 2 56 - 3 - HB2 PRO 38 - HA GLU 114 lone 1 100 - 1 - HB2 PRO 38 - HA TYR 352 lone 1 68 - 1 - HB2 PRO 38 - HA TYR 52 lone 1 68 - 1 - HB2 LEU 89 - HA TYR 352 lone 1 68 - 1 - HB2 LEU 89 - HA TYR 52 lone 1 68 - 1 - HG3 GLU 85 - HA TYR 352 lone 1 63 - 1 - HG3 GLU 85 - HA TYR 52 lone 1 63 - 1 - HG3 GLU 76 - HA TYR 352 lone 0 59 - 1 - HG3 GLU 76 - HA TYR 52 lone 0 59 - 1 - QB GLN 107 - HA TYR 352 lone 0 34 - 1 - QB GLN 107 - HA TYR 52 lone 0 34 - 1 - Peak 503 from c13no.peaks (2.11, 4.09, 59.29 ppm; 3.09 A): 2 out of 64 assignments used, quality = 1.00: * QB GLU 114 + HA GLU 114 OK 100 100 - 100 - 2.5=100 QB GLU 114 + HA GLU 414 OK 48 100 - 49 - 509=8, 2.5/1444=5, 3858/3.0=5, 3859/3.6=5...(21) HB2 PRO 112 - HA GLU 414 OK 21 90 - 23 - 3.9/3875=3, 1277/3.0=3, ~3803=2, 1282/3.6=2...(11) HB2 PRO 112 - HA GLU 114 OK 16 90 - 18 - 3.9/3875=3, 1277/3.0=2, ~3803=2, ~1280=2...(7) QB GLU 85 - HA GLU 414 OK 14 98 - 14 - 331=2, 3042/3.0=1, 2.5/1389=1, 2.5/1390=1 QB GLU 85 - HA GLU 114 OK 13 98 - 13 - 331=2, 3042/3.0=1, 2.5/1389=1, 2.5/1390=1 HB2 LEU 118 - HA GLU 114 OK 12 99 - 13 - 3907/3.6=2, 3.9/3872=2 HB2 LEU 118 - HA GLU 414 OK 12 99 - 12 - 3907/3.6=2, 3.9/3872=1 QB GLN 59 - HA GLU 414 OK 11 100 - 11 - 3.3/3874=2 QB GLN 59 - HA GLU 114 OK 11 100 - 11 - 3.3/3874=2 HG2 PRO 109 - HA GLU 414 lone 10 99 - 10 - 1282/3.6=2, 5.0/3875=1, 1685/5.0=1 HG2 PRO 109 - HA GLU 114 lone 9 99 - 9 - 1282/3.6=2, 5.0/3875=1, 1685/5.0=1 HB2 GLU 60 - HA GLU 414 lone 8 96 - 8 - ~2243=1, 2249/3.0=1, ~2240=1 HB2 GLU 60 - HA GLU 114 lone 8 96 - 8 - ~2243=1, 2249/3.0=1, ~2240=1 HG3 PRO 97 - HA TYR 352 lone 6 59 - 10 - 3432/3.7=3, ~3382=3, ~2061=1 HG3 PRO 97 - HA TYR 52 lone 6 59 - 9 - 3432/3.7=3, ~3382=3, ~2061=1 QB GLU 67 - HA GLU 414 lone 5 99 - 5 - QB GLU 67 - HA GLU 114 lone 5 99 - 5 - QB GLN 59 - HA TYR 352 lone 3 68 - 5 - QB GLN 59 - HA TYR 52 lone 3 68 - 5 - HG3 PRO 97 - HA GLU 414 lone 3 93 - 3 - HG3 PRO 40 - HA GLU 414 lone 3 100 - 3 - HG3 PRO 97 - HA GLU 114 lone 3 93 - 3 - QB GLU 114 - HA TYR 352 lone 3 69 - 4 - HG3 PRO 40 - HA GLU 114 lone 3 100 - 2 - QB GLU 114 - HA TYR 52 lone 3 69 - 4 - QB GLN 105 - HA GLU 414 lone 2 85 - 3 - HG3 PRO 98 - HA TYR 52 lone 2 61 - 4 - 3432/3.7=1, ~1552=1 QB GLU 67 - HA TYR 352 lone 2 65 - 4 - QB GLN 105 - HA GLU 114 lone 2 85 - 3 - HG3 PRO 98 - HA TYR 352 lone 2 61 - 4 - 3432/3.7=1, ~1552=1 QB GLU 67 - HA TYR 52 lone 2 65 - 4 - HG3 PRO 98 - HA GLU 414 lone 2 96 - 2 - HG3 PRO 98 - HA GLU 114 lone 2 96 - 2 - HG3 PRO 40 - HA TYR 352 lone 2 68 - 2 - HG3 PRO 40 - HA TYR 52 lone 2 68 - 2 - HB2 LEU 118 - HA TYR 352 lone 1 66 - 2 - HB3 GLN 64 - HA TYR 352 lone 1 38 - 4 - HB2 LEU 118 - HA TYR 52 lone 1 66 - 2 - HB3 GLN 64 - HA TYR 52 lone 1 38 - 4 - QG GLU 90 - HA GLU 414 lone 1 68 - 2 - QG GLU 90 - HA GLU 114 lone 1 68 - 2 - QB PRO 75 - HA GLU 414 lone 1 71 - 1 - QB PRO 75 - HA GLU 114 lone 1 71 - 1 - HB2 GLU 60 - HA TYR 352 lone 1 61 - 2 - HB2 GLU 60 - HA TYR 52 lone 1 61 - 1 - HB3 GLN 64 - HA GLU 414 lone 1 65 - 1 - HB3 GLN 64 - HA GLU 114 lone 1 65 - 1 - HB2 PRO 112 - HA TYR 52 lone 1 56 - 1 - QB GLU 85 - HA TYR 352 lone 1 65 - 1 - QB GLU 85 - HA TYR 52 lone 1 65 - 1 - HB2 PRO 112 - HA TYR 352 lone 1 56 - 1 - QB GLN 71 - HA TYR 352 lone 1 38 - 1 - QB GLN 71 - HA TYR 52 lone 1 38 - 1 - QB GLN 71 - HA GLU 414 lone 0 65 - 1 - QB GLN 71 - HA GLU 114 lone 0 65 - 1 - HG2 PRO 109 - HA TYR 52 lone 0 65 - 1 - HG2 PRO 109 - HA TYR 352 lone 0 65 - 1 - QB GLN 105 - HA TYR 352 lone 0 52 - 1 - QB GLN 105 - HA TYR 52 lone 0 52 - 1 - QG GLU 90 - HA TYR 352 lone 0 39 - 0 - QG GLU 90 - HA TYR 52 lone 0 39 - 0 - QB PRO 75 - HA TYR 52 lone 0 41 - 0 - QB PRO 75 - HA TYR 352 lone 0 41 - 0 - Peak 504 from c13no.peaks (2.39, 4.09, 59.29 ppm; 3.34 A): 4 out of 40 assignments used, quality = 0.90: * HG2 GLU 114 + HA GLU 114 OK 65 100 - 65 - 4.2=50, 3869/3.0=8, 1.8/1446=7, 3870/3.6=6...(7) HG2 GLU 114 + HA GLU 414 OK 46 100 - 46 - 1444=10, 3869/3.0=6, 2.5/509=6, 512/2.5=5...(14) HB2 PRO 58 + HA GLU 414 OK 28 100 - 28 - 512/2.5=3, 1.8/2142=2, 2.3/502=2, 2135=2...(13) HB2 PRO 58 + HA GLU 114 OK 27 100 - 27 - 512/2.5=3, 1.8/2142=2, 2.3/502=2, 2135=2...(13) HB2 PRO 58 - HA TYR 352 OK 15 68 - 23 - 2168/5.7=4, ~795=3, 3.0/2150=2, 1.8/2142=2...(9) HB2 PRO 58 - HA TYR 52 OK 15 68 - 22 - 2168/5.7=4, ~795=3, 3.0/2150=2, 1.8/2142=2...(9) HG2 GLU 85 - HA GLU 414 OK 14 100 - 14 - 1390=2, 1.8/1389=2, 2.5/331=2, 512/2.5=1 HG2 GLU 85 - HA GLU 114 OK 13 100 - 13 - 1390=2, 1.8/1389=2, 2.5/331=1, 512/2.5=1 HG2 GLU 60 - HA GLU 414 OK 10 90 - 12 - 2243/3.0=4, ~2240=2, 512/2.5=1 HG2 GLU 60 - HA GLU 114 OK 10 90 - 11 - 2243/3.0=4, ~2240=2, 512/2.5=1 HG2 GLU 67 - HA GLU 414 lone 4 90 - 5 - HG2 GLU 67 - HA GLU 114 lone 4 90 - 4 - QG GLN 105 - HA GLU 414 lone 3 97 - 3 - QG GLN 105 - HA GLU 114 lone 3 97 - 3 - HB2 PRO 98 - HA GLU 414 lone 3 98 - 3 - HB2 PRO 98 - HA GLU 114 lone 3 98 - 3 - HG2 GLU 81 - HA GLU 414 lone 3 65 - 4 - HB2 PRO 98 - HA TYR 352 lone 2 65 - 4 - ~1552=1 HB2 PRO 98 - HA TYR 52 lone 2 65 - 4 - ~1552=1 HG2 GLU 114 - HA TYR 352 lone 2 69 - 3 - HG2 GLU 81 - HA GLU 114 lone 2 65 - 4 - HG2 GLU 114 - HA TYR 52 lone 2 69 - 3 - HG2 GLN 101 - HA GLU 414 lone 2 90 - 2 - HG2 GLN 101 - HA GLU 114 lone 2 90 - 2 - HG2 GLU 76 - HA GLU 414 lone 2 100 - 2 - HG2 GLU 76 - HA GLU 114 lone 2 100 - 2 - HG2 GLU 67 - HA TYR 352 lone 1 56 - 3 - HG2 GLU 67 - HA TYR 52 lone 1 56 - 3 - HG2 GLU 60 - HA TYR 352 lone 1 56 - 2 - HG2 GLU 60 - HA TYR 52 lone 1 56 - 2 - HG2 GLU 85 - HA TYR 352 lone 1 69 - 1 - HG2 GLU 85 - HA TYR 52 lone 1 69 - 1 - HG2 GLN 101 - HA TYR 52 lone 1 56 - 1 - HG2 GLN 101 - HA TYR 352 lone 1 56 - 1 - QG GLN 105 - HA TYR 352 lone 0 64 - 1 - HG2 GLU 81 - HA TYR 52 lone 0 38 - 1 - QG GLN 105 - HA TYR 52 lone 0 64 - 1 - HG2 GLU 81 - HA TYR 352 lone 0 38 - 1 - HG2 GLU 76 - HA TYR 352 lone 0 68 - 1 - HG2 GLU 76 - HA TYR 52 lone 0 68 - 1 - Peak 509 from c13no.peaks (4.09, 2.11, 30.97 ppm; 3.33 A): 2 out of 18 assignments used, quality = 1.00: * HA GLU 114 + QB GLU 114 OK 100 100 - 100 - 2.5=100 HA GLU 114 + QB GLU 414 OK 53 100 - 53 - 503=6, 1444/2.5=6, 3.0/3858=6, 3.6/3859=5...(23) HD2 PRO 58 - QB GLU 414 OK 28 100 - 29 - 1444/2.5=3, 2.3/510=3, 3.0/512=3, 570/3.4=2...(7) HD2 PRO 58 - QB GLU 114 OK 28 100 - 28 - 1444/2.5=3, 2.3/510=3, 3.0/512=3, 570/3.4=2...(7) HA GLU 85 - QB GLU 414 OK 11 93 - 12 - 324=2, 326/2.5=1, 325/2.5=1 HA GLU 85 - QB GLU 114 OK 11 93 - 11 - 324=2, 326/2.5=1, 325/2.5=1 HA LEU 96 - QB GLU 414 lone 5 81 - 6 - HA LEU 96 - QB GLU 114 lone 5 81 - 6 - HA ALA 63 - QB GLU 414 lone 5 93 - 5 - HA ALA 63 - QB GLU 114 lone 5 93 - 5 - HA TYR 52 - QB GLU 414 lone 4 93 - 4 - HA TYR 52 - QB GLU 114 lone 4 93 - 4 - HA LEU 68 - QB GLU 414 lone 3 83 - 4 - HA LEU 68 - QB GLU 114 lone 3 83 - 4 - HA3 GLY 39 - QB GLU 414 lone 2 71 - 3 - HA3 GLY 39 - QB GLU 114 lone 2 71 - 3 - HA ALA 42 - QB GLU 414 lone 2 63 - 3 - 5.4/3856=1 HA ALA 42 - QB GLU 114 lone 2 63 - 3 - 5.4/3856=1 Peak 510 from c13no.peaks (2.27, 2.11, 30.97 ppm; 3.06 A): 1 out of 26 assignments used, quality = 1.00: * HG3 GLU 114 + QB GLU 114 OK 100 100 - 100 - 2.5=100 HG3 GLU 114 - QB GLU 414 OK 43 100 - 43 - 1.8/512=5, 3878/2.5=4, 3864/3.4=4, 1446/2.5=3...(20) HG2 PRO 58 - QB GLU 414 OK 24 98 - 25 - 2.3/512=3, 2.3/509=3, 3878/2.5=2, 502/2.5=2...(6) HG2 PRO 58 - QB GLU 114 OK 24 98 - 24 - 2.3/512=3, 2.3/509=3, 3878/2.5=2, 502/2.5=2...(6) HG3 GLU 85 - QB GLU 414 OK 12 97 - 12 - 1.8/512=1, 1389/2.5=1 HG3 GLU 85 - QB GLU 114 OK 11 97 - 12 - 1.8/512=1, 1389/2.5=1 HB VAL 119 - QB GLU 114 lone 7 100 - 7 - ~3881=1 HB VAL 119 - QB GLU 414 lone 7 100 - 7 - ~3881=1 HB2 LEU 89 - QB GLU 414 lone 5 100 - 5 - QB GLN 107 - QB GLU 414 lone 5 60 - 9 - 3.2/3857=2 QB GLN 107 - QB GLU 114 lone 5 60 - 9 - 3.2/3857=2 HB2 LEU 89 - QB GLU 114 lone 5 100 - 5 - HG2 PRO 40 - QB GLU 414 lone 5 100 - 5 - HG2 PRO 40 - QB GLU 114 lone 4 100 - 4 - HG3 GLU 67 - QB GLU 414 lone 4 90 - 5 - HG3 GLU 67 - QB GLU 114 lone 4 90 - 4 - HG2 PRO 97 - QB GLU 114 lone 3 93 - 4 - HG2 PRO 97 - QB GLU 414 lone 3 93 - 4 - HB2 GLN 64 - QB GLU 414 lone 3 95 - 3 - HB2 GLN 64 - QB GLU 114 lone 2 95 - 3 - QG GLU 54 - QB GLU 414 lone 2 99 - 2 - HG3 GLU 76 - QB GLU 414 lone 2 93 - 3 - QG GLU 54 - QB GLU 114 lone 2 99 - 2 - HG3 GLU 76 - QB GLU 114 lone 2 93 - 2 - HB2 PRO 38 - QB GLU 414 lone 2 100 - 2 - HB2 PRO 38 - QB GLU 114 lone 1 100 - 1 - 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): 2 out of 20 assignments used, quality = 1.00: * HG2 GLU 114 + QB GLU 114 OK 100 100 - 100 - 2.5=100 HG2 GLU 114 + QB GLU 414 OK 47 100 - 47 - 1444/2.5=6, 1.8/510=6, 3869/3.4=5, 3878/2.5=4...(20) HB2 PRO 58 - QB GLU 414 OK 31 100 - 31 - 2.3/510=3, 504/2.5=3, 3.0/509=3, 3877/2.5=2...(11) HB2 PRO 58 - QB GLU 114 OK 30 100 - 30 - 2.3/510=3, 504/2.5=3, 3.0/509=3, 3877/2.5=2...(10) HG2 GLU 85 - QB GLU 414 OK 13 100 - 13 - 1.8/510=2, 1390/2.5=1 HG2 GLU 85 - QB GLU 114 OK 12 100 - 12 - 1.8/510=1, 1390/2.5=1 HG2 GLU 60 - QB GLU 414 OK 10 90 - 12 - 2243/3.4=3, ~2240=2 HG2 GLU 60 - QB GLU 114 OK 10 90 - 11 - 2243/3.4=3, ~2240=2 QG GLN 105 - QB GLU 414 lone 5 97 - 5 - QG GLN 105 - QB GLU 114 lone 5 97 - 5 - HG2 GLU 67 - QB GLU 414 lone 5 90 - 5 - HG2 GLU 67 - QB GLU 114 lone 5 90 - 5 - HG2 GLU 76 - QB GLU 414 lone 3 100 - 3 - HG2 GLU 76 - QB GLU 114 lone 3 100 - 3 - HB2 PRO 98 - QB GLU 414 lone 3 98 - 3 - HB2 PRO 98 - QB GLU 114 lone 3 98 - 3 - HG2 GLU 81 - QB GLU 414 lone 2 65 - 4 - HG2 GLN 101 - QB GLU 414 lone 2 90 - 3 - HG2 GLN 101 - QB GLU 114 lone 2 90 - 2 - HG2 GLU 81 - QB GLU 114 lone 2 65 - 3 - 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): 2 out of 20 assignments used, quality = 1.00: * QB ALA 115 + HA ALA 115 OK 100 100 - 100 - 2.1=100 QB ALA 115 + HA ALA 116 OK 47 95 - 50 - 5.0=23, 982/3.0=9, 1295/3.6=6, ~1285=4...(11) QB ALA 115 - HA ALA 415 OK 33 100 - 34 - 1690/2.9=6, 515=6, 982/3.6=4, 2.9/3896=3...(13) QB ALA 115 - HA ALA 416 OK 30 95 - 32 - 515=5, 982/2.9=4, 1295/3.6=4, ~1285=2...(13) HG LEU 62 - HA ALA 416 OK 27 88 - 30 - ~1619=6, ~1618=4, 982/2.9=4, ~978=3...(12) HG LEU 62 - HA ALA 116 OK 26 88 - 30 - ~1619=6, ~1618=4, 982/3.0=3, ~978=3...(12) HG LEU 62 - HA ALA 415 OK 23 96 - 24 - ~1678=3, ~1288=3, 982/3.6=3, 2.1/3885=2...(12) HG LEU 62 - HA ALA 115 OK 22 96 - 23 - ~1678=3, ~1288=3, 982/3.6=3, 2.1/3885=2...(11) HB3 LEU 45 - HA ALA 415 lone 3 92 - 3 - HB3 LEU 45 - HA ALA 115 lone 3 92 - 3 - HB3 LEU 45 - HA ALA 416 lone 2 84 - 3 - HB3 LEU 45 - HA ALA 116 lone 2 84 - 2 - QB ALA 55 - HA ALA 415 lone 0 63 - 1 - QB ALA 55 - HA ALA 115 lone 0 63 - 1 - ?HB3 LEU 73 - HA ALA 415 lone 0 76 - 0 - ?HB3 LEU 73 - HA ALA 115 lone 0 76 - 0 - ?HB3 LEU 73 - HA ALA 416 lone 0 68 - 0 - ?HB3 LEU 73 - HA ALA 116 lone 0 68 - 0 - QB ALA 55 - HA ALA 416 lone 0 56 - 0 - QB ALA 55 - HA ALA 116 lone 0 56 - 0 - Peak 515 from c13no.peaks (3.94, 1.41, 18.89 ppm; 2.89 A): 1 out of 16 assignments used, quality = 1.00: * HA ALA 115 + QB ALA 115 OK 100 100 - 100 - 2.1=100 HA ALA 116 - QB ALA 115 OK 42 96 - 44 - 5.0=19, 3.0/982=8, 3.6/1295=5, ~1285=3...(11) HA ALA 115 - QB ALA 415 OK 29 100 - 30 - 2.9/1690=5, 514=4, 3.6/982=3, 3896/2.9=3...(12) HA ALA 116 - QB ALA 415 OK 26 96 - 28 - 3.0/982=4, 514=4, 3.6/1295=3, ~1285=2...(12) HA GLN 59 - QB ALA 415 OK 11 85 - 13 - 2.9/839=2, 2209/3.6=1, 569/2.9=1 HA LEU 89 - QB ALA 415 OK 11 100 - 11 - 4.0/1680=1, 3.0/1691=1, 3191/3.6=1 HA GLN 59 - QB ALA 115 OK 11 85 - 13 - 2.9/839=2, 2209/3.7=1, 569/2.9=1 HA LEU 89 - QB ALA 115 OK 11 100 - 11 - 4.0/1680=1, 3.0/1691=1, 3191/3.7=1 HA LEU 65 - QB ALA 415 lone 4 85 - 4 - 3.7/1680=2 HA LEU 65 - QB ALA 115 lone 4 85 - 4 - 3.7/1680=2 HA GLN 82 - QB ALA 415 lone 3 90 - 3 - HA GLN 82 - QB ALA 115 lone 3 90 - 3 - QA GLY 106 - QB ALA 415 lone 2 92 - 3 - QA GLY 106 - QB ALA 115 lone 2 92 - 2 - QD PRO 38 - QB ALA 415 lone 1 98 - 1 - QD PRO 38 - QB ALA 115 lone 1 98 - 1 - 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): 2 out of 12 assignments used, quality = 1.00: * QB ALA 116 + HA ALA 116 OK 100 100 - 100 - 2.1=100 QB ALA 116 + HA ALA 115 OK 50 95 - 52 - 5.0=23, 1662/3.6=9, 1285/2.9=6, ~982=4...(12) QB ALA 116 - HA ALA 416 OK 33 100 - 33 - 1294/3.6=6, 519=6, 981/2.9=5, 3.7/576=2...(12) QB ALA 116 - HA ALA 415 OK 32 95 - 34 - 519=6, 1285/2.9=4, 981/3.6=4, ~982=2...(15) HB2 LEU 73 - HA ALA 415 OK 17 91 - 18 - ~1679=3, 1285/2.9=3, ~1680=3, ~1287=2...(8) HB2 LEU 73 - HA ALA 115 OK 16 91 - 17 - ~1679=3, ~1680=2, 1285/2.9=2, ~1287=2...(7) HB2 LEU 73 - HA ALA 416 OK 15 97 - 16 - 981/2.9=2, ~1619=2, ~1618=2, ~978=1 HB2 LEU 73 - HA ALA 116 OK 15 97 - 15 - 981/3.0=2, ~1619=2, ~1618=2 ?HB3 LEU 73 - HA ALA 415 lone 2 85 - 3 - ?HB3 LEU 73 - HA ALA 416 lone 2 93 - 3 - ?HB3 LEU 73 - HA ALA 116 lone 2 93 - 2 - ?HB3 LEU 73 - HA ALA 115 lone 2 85 - 2 - Peak 519 from c13no.peaks (3.92, 1.25, 18.25 ppm; 2.89 A): 1 out of 16 assignments used, quality = 1.00: * HA ALA 116 + QB ALA 116 OK 100 100 - 100 - 2.1=100 HA ALA 115 - QB ALA 116 OK 43 96 - 45 - 5.0=19, 3.6/1662=7, 2.9/1285=5, ~982=3...(11) HA ALA 116 - QB ALA 416 OK 28 100 - 28 - 3.6/1294=5, 518=5, 3.0/981=4, 576/3.6=2...(11) HA ALA 115 - QB ALA 416 OK 27 96 - 29 - 518=5, 2.9/1285=4, 3.6/981=3, ~982=2...(14) HA LEU 89 - QB ALA 416 OK 10 97 - 11 - 3191/2.9=1, 2.9/1621=1, 3.0/1662=1 HA LEU 89 - QB ALA 116 OK 10 97 - 10 - 3191/2.9=1, 2.9/1621=1 HA LEU 65 - QB ALA 116 lone 4 99 - 4 - QD PRO 38 - QB ALA 116 lone 4 100 - 4 - HA LEU 65 - QB ALA 416 lone 3 99 - 3 - QD PRO 38 - QB ALA 416 lone 3 100 - 3 - HD2 PRO 98 - QB ALA 116 lone 3 65 - 4 - HD2 PRO 98 - QB ALA 416 lone 3 65 - 4 - HA GLN 82 - QB ALA 416 lone 1 63 - 2 - HA GLN 82 - QB ALA 116 lone 1 63 - 2 - QA GLY 106 - QB ALA 416 lone 1 65 - 2 - QA GLY 106 - QB ALA 116 lone 1 65 - 1 - 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 40 assignments used, quality = 1.00: * QB ALA 117 + HA ALA 117 OK 100 100 - 100 - 2.1=100 QB ALA 117 - HA ALA 417 OK 28 100 - 29 - 523=7, 1296/2.9=5, 2.9/3902=4, 1304/3.6=3...(10) QB ALA 117 - HA GLU 353 lone 7 99 - 7 - 523=2 QB ALA 117 - HA GLU 53 lone 7 99 - 7 - 523=2 HB3 ARG 78 - HA GLU 353 lone 5 97 - 5 - ~2834=1 HB3 ARG 78 - HA GLU 53 lone 5 97 - 5 - ~2834=1 QB ALA 63 - HA ALA 417 lone 4 65 - 6 - 1296/2.9=1 QB ALA 63 - HA ALA 117 lone 4 65 - 6 - 1296/2.9=1 HG3 ARG 70 - HA GLU 353 lone 3 97 - 3 - HG3 ARG 70 - HA GLU 53 lone 3 97 - 3 - HB3 LEU 68 - HA ALA 417 lone 3 99 - 3 - QB ALA 63 - HA GLU 353 lone 3 62 - 5 - 2.9/389=1 HB3 LEU 68 - HA ALA 117 lone 3 99 - 3 - QB ALA 63 - HA GLU 53 lone 3 62 - 5 - 2.9/389=1 HB2 ARG 44 - HA GLU 353 lone 3 79 - 4 - HB2 ARG 44 - HA GLU 53 lone 3 79 - 4 - HG3 ARG 70 - HA ALA 417 lone 3 99 - 3 - HG3 ARG 70 - HA ALA 117 lone 3 99 - 3 - HB3 ARG 78 - HA ALA 417 lone 2 99 - 2 - HB3 ARG 78 - HA ALA 117 lone 2 99 - 2 - HB2 LEU 96 - HA ALA 417 lone 2 78 - 3 - HB2 ARG 44 - HA ALA 417 lone 2 83 - 2 - HB2 LEU 96 - HA ALA 117 lone 2 78 - 3 - HB2 ARG 44 - HA ALA 117 lone 2 83 - 2 - HB3 LEU 68 - HA GLU 353 lone 2 97 - 2 - HB3 LEU 68 - HA GLU 53 lone 2 97 - 2 - HB2 LEU 96 - HA GLU 353 lone 1 75 - 2 - HB2 LEU 96 - HA GLU 53 lone 1 75 - 2 - QG ARG 108 - HA ALA 417 lone 1 99 - 1 - QG ARG 108 - HA ALA 117 lone 1 99 - 1 - HB3 LYS 80 - HA ALA 417 lone 1 73 - 1 - HB3 LYS 80 - HA ALA 117 lone 1 73 - 1 - QG ARG 108 - HA GLU 353 lone 0 97 - 0 - QG ARG 108 - HA GLU 53 lone 0 97 - 0 - HB3 LYS 80 - HA GLU 53 lone 0 70 - 0 - HB3 LYS 80 - HA GLU 353 lone 0 70 - 0 - ?HB3 LEU 73 - HA ALA 417 lone 0 60 - 0 - ?HB3 LEU 73 - HA ALA 117 lone 0 60 - 0 - ?HB3 LEU 73 - HA GLU 353 lone 0 57 - 0 - ?HB3 LEU 73 - HA GLU 53 lone 0 57 - 0 - Peak 523 from c13no.peaks (4.24, 1.52, 18.31 ppm; 2.57 A): 1 out of 24 assignments used, quality = 1.00: * HA ALA 117 + QB ALA 117 OK 100 100 - 100 - 2.1=100 HA ALA 117 - QB ALA 417 OK 23 100 - 23 - 522=5, 2.9/1296=4, 3902/2.9=3, 3.6/1304=3...(10) HA GLU 53 - QB ALA 417 lone 5 99 - 5 - 522=1 HA GLU 53 - QB ALA 117 lone 5 99 - 5 - 522=1 HA GLU 60 - QB ALA 63 lone 4 49 - 7 - 389/2.9=3 HA GLU 60 - QB ALA 363 lone 4 49 - 7 - 389/2.9=3, 2225=1 HA ALA 117 - QB ALA 363 lone 3 64 - 5 - HA ALA 117 - QB ALA 63 lone 3 64 - 5 - HA GLU 60 - QB ALA 117 lone 3 87 - 3 - HA GLU 60 - QB ALA 417 lone 3 87 - 3 - HA GLU 53 - QB ALA 363 lone 2 61 - 4 - 389/2.9=1 HA THR 56 - QB ALA 363 lone 2 57 - 4 - 389/2.9=1, 392/3.6=1 HA THR 56 - QB ALA 63 lone 2 57 - 4 - 389/2.9=1, 392/3.6=1 HA GLU 53 - QB ALA 63 lone 2 61 - 4 - 389/2.9=1 HA GLU 67 - QB ALA 63 lone 1 31 - 5 - 389/2.9=1 HA GLU 67 - QB ALA 363 lone 1 31 - 5 - 389/2.9=1 HA GLU 67 - QB ALA 417 lone 1 60 - 2 - HA GLU 67 - QB ALA 117 lone 1 60 - 2 - HA THR 56 - QB ALA 417 lone 1 96 - 1 - HA THR 56 - QB ALA 117 lone 1 96 - 1 - HA2 GLY 39 - QB ALA 417 lone 0 57 - 1 - HA2 GLY 39 - QB ALA 117 lone 0 57 - 1 - HA2 GLY 39 - QB ALA 363 lone 0 30 - 0 - HA2 GLY 39 - QB ALA 63 lone 0 30 - 0 - Peak 524 from c13no.peaks (1.52, 1.52, 18.31 ppm; diagonal): 1 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): 2 out of 32 assignments used, quality = 1.00: * HB2 LEU 118 + HA LEU 118 OK 100 100 - 100 - 3.0=100 HB2 LEU 118 + HA LEU 418 OK 80 100 - 80 - 1.8/527=13, 3.1/887=12, 533/3.0=10, 531=10...(34) QB GLU 114 - HA LEU 118 OK 18 99 - 18 - 3858/2.9=4, 4.0/1857=3, 3880/3.8=2, ~3869=1...(9) QB GLU 114 - HA LEU 418 OK 18 99 - 18 - 3858/3.0=3, 4.0/1857=3, 3880/4.0=2, ~3869=1...(8) QB GLU 85 - HA LEU 418 OK 15 100 - 15 - 3033/4.0=2, 3033/4.0=2, 3042/3.0=1, 3.4/1856=1 QB GLU 85 - HA LEU 118 OK 15 100 - 15 - 3033/3.8=2, 3033/3.8=2, 3042/2.9=1, 3.4/1856=1 HG2 PRO 109 - HA LEU 118 OK 12 92 - 13 - 2.3/3692=2, 3931/3.8=2, 538/3.0=2, 3932/3.8=2...(6) HG2 PRO 109 - HA LEU 418 OK 12 92 - 13 - 2.3/3692=2, 3931/4.0=2, 538/3.0=2, 3932/4.0=1...(6) QB GLU 67 - HA LEU 418 lone 9 100 - 9 - QB GLU 67 - HA LEU 118 lone 9 100 - 9 - QB GLN 71 - HA LEU 418 lone 7 83 - 9 - 3.9/1856=1, 6.0/196=1 QB GLN 71 - HA LEU 118 lone 7 83 - 9 - 3.9/1856=1, 6.0/196=1 HB2 PRO 112 - HA LEU 418 lone 7 76 - 9 - 3807/3.0=1, ~3803=1 HB2 PRO 112 - HA LEU 118 lone 6 76 - 9 - 3807/2.9=1, ~3803=1 HB2 GLU 60 - HA LEU 418 lone 6 100 - 6 - ~2243=1, 2249/3.0=1 HB2 GLU 60 - HA LEU 118 lone 6 100 - 6 - ~2243=1, 2249/2.9=1 QG GLU 90 - HA LEU 418 lone 6 85 - 7 - 4.3/1152=2, 4.4/408=1 QG GLU 90 - HA LEU 118 lone 6 85 - 7 - 4.3/1152=2, 4.4/408=1 QB GLN 59 - HA LEU 418 lone 5 97 - 6 - QB GLN 59 - HA LEU 118 lone 5 97 - 6 - QB GLN 105 - HA LEU 418 lone 4 68 - 7 - QB GLN 105 - HA LEU 118 lone 4 68 - 6 - 3600/3.8=1 HG3 PRO 40 - HA LEU 418 lone 3 97 - 3 - HG3 PRO 40 - HA LEU 118 lone 3 97 - 3 - HB3 GLN 64 - HA LEU 418 lone 3 83 - 3 - HB3 GLN 64 - HA LEU 118 lone 3 83 - 3 - HG3 PRO 97 - HA LEU 418 lone 2 81 - 2 - HG3 PRO 97 - HA LEU 118 lone 2 81 - 2 - HG3 MET 83 - HA LEU 418 lone 1 60 - 2 - HG3 MET 83 - HA LEU 118 lone 1 60 - 2 - HG3 PRO 98 - HA LEU 418 lone 1 85 - 1 - HG3 PRO 98 - HA LEU 118 lone 1 85 - 1 - Peak 527 from c13no.peaks (1.47, 4.19, 57.59 ppm; 3.60 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 118 + HA LEU 118 OK 100 100 - 100 - 3.0=100 HB3 LEU 118 + HA LEU 418 OK 79 100 - 80 - 3.1/887=11, 533/3.0=10, 537=10, 3927/3.7=8...(34) HG3 ARG 78 - HA LEU 418 lone 8 95 - 8 - 1311/3.6=1 HG3 ARG 78 - HA LEU 118 lone 8 95 - 8 - QB ALA 42 - HA LEU 418 lone 7 76 - 9 - 3.6/1856=1, 533/3.0=1 QB ALA 42 - HA LEU 118 lone 7 76 - 9 - 3.6/1856=1, 533/3.0=1 QB ALA 102 - HA LEU 418 lone 7 83 - 8 - QB ALA 102 - HA LEU 118 lone 7 83 - 8 - ?HB3 LEU 73 - HA LEU 418 lone 1 68 - 2 - ?HB3 LEU 73 - HA LEU 118 lone 1 68 - 1 - Peak 528 from c13no.peaks (1.93, 4.19, 57.59 ppm; 3.46 A): 3 out of 24 assignments used, quality = 0.96: * HG LEU 118 + HA LEU 118 OK 75 100 - 75 - 4.3=53, 2.1/887=14, 2.1/886=11, 3912/2.9=7...(12) HG LEU 118 + HA LEU 418 OK 75 100 - 75 - 2.1/887=14, 888=11, 2.1/886=9, 3927/3.0=9...(28) HG LEU 122 + HA LEU 418 OK 32 100 - 32 - 4017/3.0=7, 4004=6, 4002/5.3=6, 3989/3.0=4...(13) HG LEU 122 - HA LEU 118 OK 32 100 - 32 - 4017/3.0=7, 4004=6, 4002/5.3=6, 3989/2.9=4...(12) HB3 ARG 103 - HA LEU 418 OK 12 87 - 14 - 3541=2, 1.8/446=1, 4.3/1857=1 HB3 ARG 103 - HA LEU 118 OK 12 87 - 14 - 3541=2, 1.8/446=1, 4.3/1857=1 HB3 GLU 113 - HA LEU 118 poor 9 90 - 10 - 3826/2.9=1 HB3 GLU 113 - HA LEU 418 lone 9 90 - 10 - 3826/3.0=1 HB2 LEU 65 - HA LEU 418 lone 6 96 - 7 - 2365/4.0=1, 2365/4.0=1 HB2 LEU 65 - HA LEU 118 lone 6 96 - 7 - 2365/3.8=2, 2365/3.8=1 HB3 PRO 112 - HA LEU 118 lone 5 68 - 7 - HB2 LEU 93 - HA LEU 118 lone 5 100 - 5 - 395/3.8=1 HB2 LEU 93 - HA LEU 418 lone 5 100 - 5 - HB3 PRO 112 - HA LEU 418 lone 5 68 - 7 - HB3 GLU 81 - HA LEU 118 lone 3 100 - 3 - HB3 GLU 81 - HA LEU 418 lone 3 100 - 3 - HB3 GLN 101 - HA LEU 118 lone 3 90 - 3 - HB3 GLN 101 - HA LEU 418 lone 3 90 - 3 - HB3 GLU 125 - HA LEU 118 lone 2 100 - 2 - HB3 GLU 125 - HA LEU 418 lone 2 100 - 2 - QB ARG 46 - HA LEU 118 lone 2 97 - 2 - QB ARG 46 - HA LEU 418 lone 2 97 - 2 - HB2 ARG 74 - HA LEU 418 lone 1 95 - 1 - HB2 ARG 74 - HA LEU 118 lone 1 95 - 1 - Peak 529 from c13no.peaks (0.93, 4.19, 57.59 ppm; 2.99 A): 4 out of 14 assignments used, quality = 0.98: * QD1 LEU 118 + HA LEU 118 OK 68 100 - 68 - 3.8=49, 2.1/887=12, 2.1/888=7, 3931/3.0=5...(10) QD1 LEU 118 + HA LEU 418 OK 62 100 - 62 - 2.1/887=11, 886=8, 3928/3.0=8, 3.1/527=6...(26) QD2 LEU 118 + HA LEU 118 OK 58 89 - 65 - 3.8=49, 2.1/886=8, 2.1/888=7, 3916/2.9=5...(10) QD2 LEU 118 + HA LEU 418 OK 55 89 - 62 - 887=15, 2.1/886=7, 890/3.0=7, 3.1/527=6...(26) QD1 LEU 93 - HA LEU 418 lone 3 100 - 3 - HB3 LEU 96 - HA LEU 418 lone 3 96 - 3 - 1313/3.6=1 HB3 LEU 96 - HA LEU 118 lone 3 96 - 3 - 1313/3.6=1 QD1 LEU 93 - HA LEU 118 lone 3 100 - 3 - QG1 VAL 88 - HA LEU 418 lone 3 71 - 4 - QG1 VAL 88 - HA LEU 118 lone 3 71 - 4 - ?HB3 LEU 73 - HA LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HA LEU 118 lone 2 100 - 2 - QG1 VAL 77 - HA LEU 418 lone 2 60 - 3 - QG1 VAL 77 - HA LEU 118 lone 2 60 - 3 - Peak 530 from c13no.peaks (0.91, 4.19, 57.59 ppm; 2.99 A): 4 out of 20 assignments used, quality = 0.98: * QD2 LEU 118 + HA LEU 118 OK 66 100 - 66 - 3.8=49, 2.1/886=8, 2.1/888=7, 3916/2.9=5...(10) QD2 LEU 118 + HA LEU 418 OK 64 100 - 64 - 887=17, 890/3.0=8, 2.1/886=7, 3.1/527=6...(26) QD1 LEU 118 + HA LEU 118 OK 60 89 - 68 - 3.8=49, 2.1/887=12, 2.1/888=7, 3931/3.0=5...(10) QD1 LEU 118 + HA LEU 418 OK 54 89 - 61 - 2.1/887=11, 886=7, 3928/3.0=7, 3.1/527=6...(26) QG1 VAL 88 - HA LEU 418 lone 5 99 - 5 - QG1 VAL 88 - HA LEU 118 lone 5 99 - 5 - HB3 LEU 96 - HA LEU 418 lone 4 100 - 4 - 1313/3.6=1 HB3 LEU 96 - HA LEU 118 lone 4 100 - 4 - 1313/3.6=1 QG2 ILE 100 - HA LEU 418 lone 4 92 - 4 - QD2 LEU 86 - HA LEU 118 lone 4 71 - 5 - QD2 LEU 86 - HA LEU 418 lone 4 71 - 5 - QG2 ILE 100 - HA LEU 118 lone 4 92 - 4 - QG1 VAL 77 - HA LEU 418 lone 3 96 - 3 - QG1 VAL 77 - HA LEU 118 lone 3 96 - 3 - QD1 LEU 93 - HA LEU 418 lone 2 83 - 3 - ?HB3 LEU 73 - HA LEU 418 lone 2 100 - 2 - QD1 LEU 93 - HA LEU 118 lone 2 83 - 3 - ?HB3 LEU 73 - HA LEU 118 lone 2 100 - 2 - QG2 VAL 77 - HA LEU 418 lone 2 60 - 3 - QG2 VAL 77 - HA LEU 118 lone 2 60 - 3 - Peak 531 from c13no.peaks (4.19, 2.12, 43.00 ppm; 4.16 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 118 + HB2 LEU 118 OK 100 100 - 100 - 3.0=100 HA LEU 118 + HB2 LEU 418 OK 87 100 - 87 - 527/1.8=16, 887/3.1=14, 3.0/533=13, 526=11...(35) HA ARG 103 - HB2 LEU 418 OK 20 97 - 20 - 3558/1.8=4, 887/3.1=2, 888/3.0=2, 886/3.1=2...(6) HA ARG 103 - HB2 LEU 118 OK 19 97 - 20 - 3558/1.8=4, 887/3.1=2, 888/3.0=2, 886/3.1=2...(6) HA LEU 86 - HB2 LEU 418 OK 13 100 - 13 - 887/3.1=2, 537/1.8=2, 5.8/3906=1, 886/3.1=1 HA LEU 86 - HB2 LEU 118 OK 12 100 - 12 - 887/3.1=2, 537/1.8=2, 5.8/3906=1, 886/3.1=1 HA2 GLY 39 - HB2 LEU 418 poor 9 85 - 11 - 1510/1.8=2, ~1504=2, ~646=1 HA2 GLY 39 - HB2 LEU 118 poor 9 85 - 10 - 1510/1.8=2, ~1504=2, ~646=1 HA GLU 67 - HB2 LEU 418 lone 8 83 - 10 - HA GLU 67 - HB2 LEU 118 lone 8 83 - 9 - HA GLU 76 - HB2 LEU 418 lone 5 100 - 5 - HA GLU 76 - HB2 LEU 118 lone 5 100 - 5 - HA3 GLY 57 - HB2 LEU 418 lone 4 90 - 5 - HA3 GLY 57 - HB2 LEU 118 lone 4 90 - 5 - 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): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 118 + HB2 LEU 118 OK 100 100 - 100 - 1.8=100 HB3 LEU 118 + HB2 LEU 418 OK 83 100 - 83 - 538=10, 890/3.1=10, 3928/3.1=10, 3927/3.0=10...(38) QB ALA 42 - HB2 LEU 418 OK 10 76 - 14 - 3.6/3906=2, 2.9/3906=2, 4.6/1628=1, ~3908=1...(6) QB ALA 42 - HB2 LEU 118 poor 10 76 - 13 - 3.6/3906=2, 2.9/3906=2, 4.6/1628=1, ~3908=1...(6) HG3 ARG 78 - HB2 LEU 418 lone 8 95 - 8 - HG3 ARG 78 - HB2 LEU 118 lone 7 95 - 8 - QB ALA 102 - HB2 LEU 418 lone 6 83 - 7 - QB ALA 102 - HB2 LEU 118 lone 6 83 - 7 - ?HB3 LEU 73 - HB2 LEU 418 lone 1 68 - 1 - ?HB3 LEU 73 - HB2 LEU 118 lone 1 68 - 1 - Peak 534 from c13no.peaks (1.93, 2.12, 43.00 ppm; 4.01 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 118 + HB2 LEU 118 OK 100 100 - 100 - 3.0=100 HG LEU 118 + HB2 LEU 418 OK 89 100 - 89 - 3927/1.8=15, 3.0/533=12, ~890=10, ~3928=10...(37) HG LEU 122 - HB2 LEU 418 OK 37 100 - 37 - 4017/1.8=11, 4002/6.1=6, 4004/3.0=6, 3989/4.0=4...(12) HG LEU 122 - HB2 LEU 118 OK 36 100 - 37 - 4017/1.8=11, 4004/3.0=6, 4002/6.1=6, 3989/3.9=4...(11) HB3 ARG 103 - HB2 LEU 418 OK 16 87 - 19 - ~3558=2, 3.0/531=2, 540/1.8=2, 4.3/3907=2...(6) HB3 ARG 103 - HB2 LEU 118 OK 16 87 - 18 - ~3558=2, 3.0/531=2, 540/1.8=2, 4.3/3907=2...(6) HB3 GLU 113 - HB2 LEU 118 OK 14 90 - 15 - 3929/3.1=1, 3826/3.9=1, ~3941=1, 540/1.8=1...(7) HB3 GLU 113 - HB2 LEU 418 OK 13 90 - 15 - 3929/3.1=1, 3826/4.0=1, 540/1.8=1, ~3941=1 HB2 LEU 65 - HB2 LEU 418 OK 13 96 - 13 - 2365/3.1=3, 2365/3.1=2, ~2364=1, 540/1.8=1 HB2 LEU 65 - HB2 LEU 118 OK 12 96 - 13 - 2365/3.1=2, 2365/3.1=2, ~2364=1, 540/1.8=1 HB2 LEU 93 - HB2 LEU 418 OK 11 100 - 10 - 395/3.1=2, 395/3.1=1 HB3 PRO 112 - HB2 LEU 418 OK 10 68 - 15 - 3796/3.1=1, ~3794=1, ~3743=1 HB2 LEU 93 - HB2 LEU 118 OK 10 100 - 10 - 395/3.1=2, 395/3.1=1 HB3 PRO 112 - HB2 LEU 118 OK 10 68 - 15 - 3796/3.1=1, ~3743=1, ~3794=1 HB3 GLU 81 - HB2 LEU 418 lone 6 100 - 6 - 4.6/3906=1 HB3 GLU 81 - HB2 LEU 118 lone 6 100 - 5 - 4.6/3906=1 HB3 GLN 101 - HB2 LEU 118 lone 5 90 - 5 - ~4091=1 HB3 GLN 101 - HB2 LEU 418 lone 5 90 - 5 - HB3 GLU 125 - HB2 LEU 118 lone 4 100 - 3 - HB3 GLU 125 - HB2 LEU 418 lone 3 100 - 3 - QB ARG 46 - HB2 LEU 418 lone 3 97 - 3 - QB ARG 46 - HB2 LEU 118 lone 3 97 - 3 - HB2 ARG 74 - HB2 LEU 418 lone 2 95 - 2 - HB2 ARG 74 - HB2 LEU 118 lone 2 95 - 2 - Peak 535 from c13no.peaks (0.93, 2.12, 43.00 ppm; 3.44 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 118 + HB2 LEU 118 OK 100 100 - 100 - 3.1=100 QD2 LEU 118 + HB2 LEU 118 OK 89 89 - 100 - 3.1=100 QD1 LEU 118 + HB2 LEU 418 OK 80 100 - 80 - 3928/1.8=14, 3.1/533=9, 3931=9, ~890=8...(36) QD2 LEU 118 + HB2 LEU 418 OK 70 89 - 80 - 890/1.8=12, 887/3.0=10, 3.1/533=9, ~3928=8...(36) QD1 LEU 93 - HB2 LEU 418 lone 6 100 - 6 - QD1 LEU 93 - HB2 LEU 118 lone 6 100 - 6 - HB3 LEU 96 - HB2 LEU 418 lone 5 96 - 5 - 1313/4.2=1 HB3 LEU 96 - HB2 LEU 118 lone 5 96 - 5 - 1313/4.6=1 QG1 VAL 88 - HB2 LEU 418 lone 3 71 - 5 - QG1 VAL 88 - HB2 LEU 118 lone 3 71 - 5 - ?HB3 LEU 73 - HB2 LEU 418 lone 3 100 - 3 - ?HB3 LEU 73 - HB2 LEU 118 lone 3 100 - 3 - QG1 VAL 77 - HB2 LEU 418 lone 2 60 - 3 - QG1 VAL 77 - HB2 LEU 118 lone 2 60 - 3 - Peak 536 from c13no.peaks (0.91, 2.12, 43.00 ppm; 3.44 A): 4 out of 20 assignments used, quality = 1.00: * QD2 LEU 118 + HB2 LEU 118 OK 100 100 - 100 - 3.1=100 QD1 LEU 118 + HB2 LEU 118 OK 89 89 - 100 - 3.1=100 QD2 LEU 118 + HB2 LEU 418 OK 81 100 - 81 - 890/1.8=14, 887/3.0=11, 3.1/533=9, 3932=8...(36) QD1 LEU 118 + HB2 LEU 418 OK 70 89 - 79 - 3928/1.8=12, 3.1/533=9, ~890=8, 3931=8...(36) HB3 LEU 96 - HB2 LEU 418 lone 6 100 - 6 - 1313/4.2=1 HB3 LEU 96 - HB2 LEU 118 lone 6 100 - 6 - 1313/4.6=1 QG1 VAL 88 - HB2 LEU 418 lone 6 99 - 6 - QG1 VAL 88 - HB2 LEU 118 lone 6 99 - 6 - QD1 LEU 93 - HB2 LEU 418 lone 5 83 - 6 - QD1 LEU 93 - HB2 LEU 118 lone 5 83 - 6 - QG2 ILE 100 - HB2 LEU 418 lone 5 92 - 5 - 1610/6.0=1 QG2 ILE 100 - HB2 LEU 118 lone 4 92 - 5 - QD2 LEU 86 - HB2 LEU 418 lone 4 71 - 5 - QD2 LEU 86 - HB2 LEU 118 lone 4 71 - 5 - QG1 VAL 77 - HB2 LEU 418 lone 3 96 - 3 - ?HB3 LEU 73 - HB2 LEU 418 lone 3 100 - 3 - QG1 VAL 77 - HB2 LEU 118 lone 3 96 - 3 - ?HB3 LEU 73 - HB2 LEU 118 lone 3 100 - 3 - QG2 VAL 77 - HB2 LEU 418 lone 2 60 - 3 - QG2 VAL 77 - HB2 LEU 118 lone 2 60 - 3 - Peak 537 from c13no.peaks (4.19, 1.47, 43.00 ppm; 3.99 A): 2 out of 28 assignments used, quality = 1.00: * HA LEU 118 + HB3 LEU 118 OK 100 100 - 100 - 3.0=100 HA LEU 118 + HB3 LEU 418 OK 87 100 - 87 - 527=18, 887/3.1=13, 3.0/533=12, 3.8/890=11...(34) HA ARG 103 - HB3 LEU 418 OK 25 97 - 26 - 3558=4, 5.4/3586=2, 531/1.8=2, 887/3.1=2...(9) HA ARG 103 - HB3 LEU 118 OK 25 97 - 26 - 3558=4, 5.4/3586=2, 531/1.8=2, 887/3.1=2...(9) HA LEU 86 - HB3 LEU 418 OK 13 100 - 13 - 887/3.1=2, 531/1.8=1, 886/3.1=1, 5.8/3908=1...(6) HA LEU 86 - HB3 LEU 118 OK 13 100 - 13 - 887/3.1=2, 531/1.8=1, 886/3.1=1, 5.8/3908=1...(6) HA2 GLY 39 - HB3 LEU 418 OK 11 85 - 13 - 2.9/646=2, 5.2/1517=2, 1.8/1504=1, 1510=1 HA2 GLY 39 - HB3 LEU 118 OK 11 85 - 13 - 2.9/646=2, 5.2/1517=2, 1.8/1504=1, 1510=1 HA GLU 67 - HB3 LEU 418 lone 7 83 - 8 - HA GLU 67 - HB3 LEU 118 lone 7 83 - 8 - HA GLU 76 - HB3 LEU 418 lone 5 100 - 5 - HA GLU 76 - HB3 LEU 118 lone 5 100 - 5 - HA3 GLY 57 - HB3 LEU 418 lone 4 90 - 4 - HA3 GLY 57 - HB3 LEU 118 lone 4 90 - 4 - HA2 GLY 39 -?HB3 LEU 373 lone 1 41 - 3 - HA ARG 103 -?HB3 LEU 73 lone 1 51 - 2 - HA ARG 103 -?HB3 LEU 373 lone 1 51 - 2 - HA2 GLY 39 -?HB3 LEU 73 lone 1 41 - 3 - HA LEU 118 -?HB3 LEU 373 lone 1 55 - 2 - HA LEU 118 -?HB3 LEU 73 lone 1 55 - 2 - HA3 GLY 57 -?HB3 LEU 373 lone 0 44 - 1 - HA3 GLY 57 -?HB3 LEU 73 lone 0 44 - 1 - HA LEU 86 -?HB3 LEU 73 lone 0 55 - 1 - HA LEU 86 -?HB3 LEU 373 lone 0 55 - 1 - HA GLU 76 -?HB3 LEU 373 lone 0 55 - 1 - HA GLU 76 -?HB3 LEU 73 lone 0 55 - 1 - HA GLU 67 -?HB3 LEU 73 lone 0 39 - 1 - HA GLU 67 -?HB3 LEU 373 lone 0 39 - 1 - Peak 538 from c13no.peaks (2.12, 1.47, 43.00 ppm; 3.34 A): 2 out of 64 assignments used, quality = 1.00: * HB2 LEU 118 + HB3 LEU 118 OK 100 100 - 100 - 1.8=100 HB2 LEU 118 + HB3 LEU 418 OK 81 100 - 81 - 533=15, 3.1/890=9, 3.1/3928=9, 3.0/3927=9...(38) HG2 PRO 109 - HB3 LEU 118 OK 20 92 - 22 - ~3940=3, ~3939=3, 3931/3.1=2, 3932/3.1=2...(12) HG2 PRO 109 - HB3 LEU 418 OK 20 92 - 22 - ~3940=3, ~3939=3, 3931/3.1=2, 3932/3.1=2...(12) QB GLU 114 - HB3 LEU 118 OK 15 99 - 15 - 3858/3.9=2, 3880/3.1=2, 4.0/3909=2, 3931/3.1=1 QB GLU 114 - HB3 LEU 418 OK 14 99 - 15 - 3858/4.0=2, 3880/3.1=2, 4.0/3909=2, 3931/3.1=1 QB GLU 85 - HB3 LEU 418 OK 13 100 - 13 - 3033/3.1=2, 3033/3.1=2, 3.4/3908=2, ~3906=1 QB GLU 85 - HB3 LEU 118 OK 13 100 - 13 - 3033/3.1=2, 3033/3.1=2, 3.4/3908=2, ~3906=1 QB GLN 71 - HB3 LEU 418 poor 9 83 - 11 - 3.9/3908=2, ~2618=1, ~2617=1, ~3936=1 QB GLN 71 - HB3 LEU 118 poor 9 83 - 11 - 3.9/3908=2, ~2618=1, ~2617=1, ~3936=1 HB2 PRO 112 - HB3 LEU 418 poor 8 76 - 10 - HB2 PRO 112 - HB3 LEU 118 poor 8 76 - 10 - QB GLN 59 - HB3 LEU 118 lone 7 97 - 7 - 4.0/855=1 QB GLU 67 - HB3 LEU 418 lone 7 100 - 7 - QB GLU 67 - HB3 LEU 118 lone 7 100 - 7 - QB GLN 59 - HB3 LEU 418 lone 6 97 - 7 - QB GLN 105 - HB3 LEU 418 lone 6 68 - 9 - 5.4/3586=2, 4.6/3593=1, 3600/3.1=1 QB GLN 105 - HB3 LEU 118 lone 6 68 - 9 - 5.4/3586=2, 4.6/3593=1, 3600/3.1=1 HB3 GLN 64 - HB3 LEU 418 lone 4 83 - 5 - HB3 GLN 64 - HB3 LEU 118 lone 4 83 - 5 - HG3 PRO 97 - HB3 LEU 118 lone 4 81 - 5 - HG3 PRO 97 - HB3 LEU 418 lone 4 81 - 5 - HG3 PRO 40 - HB3 LEU 418 lone 4 97 - 4 - HG3 PRO 40 - HB3 LEU 118 lone 3 97 - 3 - HB2 GLU 60 - HB3 LEU 418 lone 3 100 - 3 - HB2 GLU 60 - HB3 LEU 118 lone 3 100 - 3 - QG GLU 90 - HB3 LEU 418 lone 2 85 - 3 - QG GLU 90 - HB3 LEU 118 lone 2 85 - 2 - HG3 PRO 98 - HB3 LEU 418 lone 1 85 - 1 - HG3 PRO 98 - HB3 LEU 118 lone 1 85 - 1 - HG3 MET 83 - HB3 LEU 418 lone 1 60 - 2 - HG3 MET 83 - HB3 LEU 118 lone 1 60 - 2 - HB2 LEU 118 -?HB3 LEU 373 lone 1 55 - 1 - HB2 LEU 118 -?HB3 LEU 73 lone 1 55 - 1 - HG3 PRO 40 -?HB3 LEU 373 lone 0 51 - 1 - HG3 PRO 40 -?HB3 LEU 73 lone 0 51 - 1 - QB GLN 105 -?HB3 LEU 373 lone 0 31 - 1 - QB GLN 105 -?HB3 LEU 73 lone 0 31 - 1 - HB2 GLU 60 -?HB3 LEU 373 lone 0 54 - 1 - HB2 GLU 60 -?HB3 LEU 73 lone 0 54 - 1 - QB GLN 59 -?HB3 LEU 373 lone 0 50 - 1 - QB GLN 59 -?HB3 LEU 73 lone 0 50 - 1 - QB GLU 67 -?HB3 LEU 73 lone 0 55 - 0 - QB GLU 67 -?HB3 LEU 373 lone 0 55 - 0 - QB GLU 85 -?HB3 LEU 73 lone 0 55 - 0 - QB GLU 85 -?HB3 LEU 373 lone 0 55 - 0 - QB GLU 114 -?HB3 LEU 73 lone 0 53 - 0 - QB GLU 114 -?HB3 LEU 373 lone 0 53 - 0 - HB3 GLN 64 -?HB3 LEU 373 lone 0 39 - 0 - HB3 GLN 64 -?HB3 LEU 73 lone 0 39 - 0 - HG3 PRO 98 -?HB3 LEU 373 lone 0 41 - 0 - HG3 PRO 98 -?HB3 LEU 73 lone 0 41 - 0 - HG2 PRO 109 -?HB3 LEU 73 lone 0 46 - 0 - HG2 PRO 109 -?HB3 LEU 373 lone 0 46 - 0 - HG3 PRO 97 -?HB3 LEU 373 lone 0 38 - 0 - HG3 PRO 97 -?HB3 LEU 73 lone 0 38 - 0 - QB GLN 71 -?HB3 LEU 73 lone 0 39 - 0 - QB GLN 71 -?HB3 LEU 373 lone 0 39 - 0 - QG GLU 90 -?HB3 LEU 73 lone 0 41 - 0 - QG GLU 90 -?HB3 LEU 373 lone 0 41 - 0 - HB2 PRO 112 -?HB3 LEU 73 lone 0 35 - 0 - HB2 PRO 112 -?HB3 LEU 373 lone 0 35 - 0 - HG3 MET 83 -?HB3 LEU 373 lone 0 26 - 0 - HG3 MET 83 -?HB3 LEU 73 lone 0 26 - 0 - Peak 539 from c13no.peaks (1.47, 1.47, 43.00 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 118 + HB3 LEU 118 OK 100 100 - 100 Peak 540 from c13no.peaks (1.93, 1.47, 43.00 ppm; 3.93 A): 2 out of 48 assignments used, quality = 1.00: * HG LEU 118 + HB3 LEU 118 OK 100 100 - 100 - 3.0=100 HG LEU 118 + HB3 LEU 418 OK 90 100 - 90 - 3927=18, 2.1/890=15, 2.1/3928=15, 3.0/533=12...(37) HG LEU 122 - HB3 LEU 418 OK 37 100 - 37 - 4017=10, 4004/3.0=6, 4002/6.1=6, 3989/4.0=4...(12) HG LEU 122 - HB3 LEU 118 OK 37 100 - 37 - 4017=10, 4004/3.0=6, 4002/6.1=6, 3989/3.9=4...(12) HB3 ARG 103 - HB3 LEU 418 OK 18 87 - 21 - 3.0/3558=2, 5.8/3586=2, 4.8/3593=2, 4.3/3909=2...(7) HB3 ARG 103 - HB3 LEU 118 OK 18 87 - 21 - 3.0/3558=2, 5.8/3586=2, 4.8/3593=2, 4.3/3909=2...(7) HB3 GLU 113 - HB3 LEU 118 OK 12 90 - 14 - 534/1.8=1, 3929/3.1=1, 3826/3.9=1, ~3941=1 HB3 GLU 113 - HB3 LEU 418 OK 12 90 - 13 - 534/1.8=1, 3929/3.1=1, 3826/4.0=1 HB2 LEU 65 - HB3 LEU 418 OK 12 96 - 12 - 2365/3.1=2, 2365/3.1=2, ~2364=1, 534/1.8=1 HB2 LEU 65 - HB3 LEU 118 OK 11 96 - 12 - 2365/3.1=2, 2365/3.1=2, ~2364=1, 534/1.8=1 HB2 LEU 93 - HB3 LEU 418 OK 10 100 - 10 - 395/3.1=2, 395/3.1=1 HB2 LEU 93 - HB3 LEU 118 OK 10 100 - 10 - 395/3.1=2, 395/3.1=1 HB3 PRO 112 - HB3 LEU 418 poor 9 68 - 14 - 3796/3.1=1, ~3794=1, ~3743=1 HB3 PRO 112 - HB3 LEU 118 poor 9 68 - 14 - 3796/3.1=1, ~3743=1, ~3794=1 HB3 GLN 101 - HB3 LEU 118 lone 6 90 - 7 - 2.9/4091=1, 2.9/4097=1 HB3 GLN 101 - HB3 LEU 418 lone 6 90 - 7 - 2.9/4091=1 HB3 GLU 81 - HB3 LEU 418 lone 5 100 - 5 - 4.6/3908=1 HB3 GLU 81 - HB3 LEU 118 lone 5 100 - 5 - 4.6/3908=1 HB3 GLU 125 - HB3 LEU 118 lone 3 100 - 3 - HB3 GLU 125 - HB3 LEU 418 lone 3 100 - 3 - QB ARG 46 - HB3 LEU 418 lone 3 97 - 3 - QB ARG 46 - HB3 LEU 118 lone 3 97 - 3 - HB2 ARG 74 - HB3 LEU 418 lone 2 95 - 2 - HB2 ARG 74 - HB3 LEU 118 lone 2 95 - 2 - HG LEU 118 -?HB3 LEU 373 lone 1 55 - 2 - HG LEU 118 -?HB3 LEU 73 lone 1 55 - 2 - HB3 ARG 103 -?HB3 LEU 373 lone 1 42 - 2 - HB3 ARG 103 -?HB3 LEU 73 lone 1 42 - 2 - HB3 GLN 101 -?HB3 LEU 73 lone 1 44 - 1 - HB3 GLN 101 -?HB3 LEU 373 lone 1 44 - 1 - HG LEU 122 -?HB3 LEU 73 lone 0 55 - 1 - HG LEU 122 -?HB3 LEU 373 lone 0 55 - 1 - HB3 GLU 81 -?HB3 LEU 373 lone 0 54 - 0 - HB3 GLU 81 -?HB3 LEU 73 lone 0 54 - 0 - HB2 LEU 93 -?HB3 LEU 73 lone 0 54 - 0 - HB2 LEU 93 -?HB3 LEU 373 lone 0 54 - 0 - QB ARG 46 -?HB3 LEU 373 lone 0 51 - 0 - QB ARG 46 -?HB3 LEU 73 lone 0 51 - 0 - HB2 LEU 65 -?HB3 LEU 73 lone 0 49 - 0 - HB2 LEU 65 -?HB3 LEU 373 lone 0 49 - 0 - HB3 GLU 125 -?HB3 LEU 373 lone 0 55 - 0 - HB3 GLU 125 -?HB3 LEU 73 lone 0 55 - 0 - HB2 ARG 74 -?HB3 LEU 73 lone 0 48 - 0 - HB2 ARG 74 -?HB3 LEU 373 lone 0 48 - 0 - HB3 GLU 113 -?HB3 LEU 373 lone 0 44 - 0 - HB3 GLU 113 -?HB3 LEU 73 lone 0 44 - 0 - HB3 PRO 112 -?HB3 LEU 73 lone 0 31 - 0 - HB3 PRO 112 -?HB3 LEU 373 lone 0 31 - 0 - Peak 541 from c13no.peaks (0.93, 1.47, 43.00 ppm; 3.27 A): 4 out of 26 assignments used, quality = 1.00: * QD1 LEU 118 + HB3 LEU 118 OK 100 100 - 100 - 3.1=100 QD2 LEU 118 + HB3 LEU 118 OK 89 89 - 100 - 3.1=100 QD1 LEU 118 + HB3 LEU 418 OK 79 100 - 79 - 3928=18, 2.1/890=12, 2.1/3927=10, 3.1/533=8...(35) QD2 LEU 118 + HB3 LEU 418 OK 69 89 - 78 - 890=16, 2.1/3928=12, 2.1/3927=10, 887/3.0=9...(35) QD1 LEU 93 - HB3 LEU 418 lone 5 100 - 5 - QD1 LEU 93 - HB3 LEU 118 lone 5 100 - 5 - HB3 LEU 96 - HB3 LEU 418 lone 5 96 - 5 - 1313/4.2=1 HB3 LEU 96 - HB3 LEU 118 lone 5 96 - 5 - 1313/4.6=1 QG1 VAL 88 - HB3 LEU 418 lone 3 71 - 4 - QG1 VAL 88 - HB3 LEU 118 lone 3 71 - 4 - ?HB3 LEU 73 - HB3 LEU 418 lone 2 100 - 2 - ?HB3 LEU 73 - HB3 LEU 118 lone 2 100 - 2 - QG1 VAL 77 - HB3 LEU 418 lone 2 60 - 3 - QG1 VAL 77 - HB3 LEU 118 lone 2 60 - 3 - QD1 LEU 118 -?HB3 LEU 373 lone 1 55 - 1 - QD1 LEU 118 -?HB3 LEU 73 lone 1 55 - 1 - QD2 LEU 118 -?HB3 LEU 373 lone 1 43 - 1 - QD2 LEU 118 -?HB3 LEU 73 lone 1 43 - 1 - QD1 LEU 93 -?HB3 LEU 73 lone 0 55 - 0 - QD1 LEU 93 -?HB3 LEU 373 lone 0 55 - 0 - HB3 LEU 96 -?HB3 LEU 373 lone 0 49 - 0 - HB3 LEU 96 -?HB3 LEU 73 lone 0 49 - 0 - QG1 VAL 77 -?HB3 LEU 373 lone 0 26 - 0 - QG1 VAL 77 -?HB3 LEU 73 lone 0 26 - 0 - QG1 VAL 88 -?HB3 LEU 73 lone 0 32 - 0 - QG1 VAL 88 -?HB3 LEU 373 lone 0 32 - 0 - Peak 542 from c13no.peaks (0.91, 1.47, 43.00 ppm; 3.27 A): 4 out of 38 assignments used, quality = 1.00: * QD2 LEU 118 + HB3 LEU 118 OK 100 100 - 100 - 3.1=100 QD1 LEU 118 + HB3 LEU 118 OK 89 89 - 100 - 3.1=100 QD2 LEU 118 + HB3 LEU 418 OK 80 100 - 80 - 890=18, 2.1/3928=12, 2.1/3927=10, 887/3.0=10...(35) QD1 LEU 118 + HB3 LEU 418 OK 69 89 - 78 - 3928=16, 2.1/890=12, 2.1/3927=10, 3.1/533=8...(35) HB3 LEU 96 - HB3 LEU 418 lone 6 100 - 6 - 1313/4.2=1 HB3 LEU 96 - HB3 LEU 118 lone 6 100 - 6 - 1313/4.6=1 QG1 VAL 88 - HB3 LEU 418 lone 5 99 - 5 - QG2 ILE 100 - HB3 LEU 418 lone 5 92 - 5 - QG1 VAL 88 - HB3 LEU 118 lone 5 99 - 5 - QG2 ILE 100 - HB3 LEU 118 lone 5 92 - 5 - QD1 LEU 93 - HB3 LEU 418 lone 4 83 - 5 - QD1 LEU 93 - HB3 LEU 118 lone 4 83 - 5 - QG1 VAL 77 - HB3 LEU 418 lone 3 96 - 3 - QD2 LEU 86 - HB3 LEU 118 lone 3 71 - 4 - QD2 LEU 86 - HB3 LEU 418 lone 3 71 - 4 - QG1 VAL 77 - HB3 LEU 118 lone 3 96 - 3 - ?HB3 LEU 73 - HB3 LEU 418 lone 3 100 - 2 - ?HB3 LEU 73 - HB3 LEU 118 lone 2 100 - 2 - QG2 VAL 77 - HB3 LEU 418 lone 2 60 - 3 - QG2 VAL 77 - HB3 LEU 118 lone 2 60 - 3 - QD2 LEU 118 -?HB3 LEU 373 lone 1 55 - 1 - QD2 LEU 118 -?HB3 LEU 73 lone 1 55 - 1 - QD1 LEU 118 -?HB3 LEU 373 lone 1 43 - 1 - QD1 LEU 118 -?HB3 LEU 73 lone 1 43 - 1 - QG2 ILE 100 -?HB3 LEU 73 lone 0 46 - 1 - QG2 ILE 100 -?HB3 LEU 373 lone 0 46 - 1 - HB3 LEU 96 -?HB3 LEU 373 lone 0 54 - 0 - HB3 LEU 96 -?HB3 LEU 73 lone 0 54 - 0 - QG1 VAL 77 -?HB3 LEU 373 lone 0 49 - 0 - QG1 VAL 77 -?HB3 LEU 73 lone 0 49 - 0 - QG1 VAL 88 -?HB3 LEU 73 lone 0 52 - 0 - QG1 VAL 88 -?HB3 LEU 373 lone 0 52 - 0 - QD1 LEU 93 -?HB3 LEU 73 lone 0 39 - 0 - QD1 LEU 93 -?HB3 LEU 373 lone 0 39 - 0 - QD2 LEU 86 -?HB3 LEU 73 lone 0 32 - 0 - QD2 LEU 86 -?HB3 LEU 373 lone 0 32 - 0 - QG2 VAL 77 -?HB3 LEU 373 lone 0 26 - 0 - QG2 VAL 77 -?HB3 LEU 73 lone 0 26 - 0 - Peak 543 from c13no.peaks (3.49, 3.49, 67.15 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA VAL 119 + HA VAL 119 OK 100 100 - 100 Peak 544 from c13no.peaks (2.27, 3.49, 67.15 ppm; 3.98 A): 2 out of 26 assignments used, quality = 1.00: * HB VAL 119 + HA VAL 119 OK 100 100 - 100 - 3.0=100 HB VAL 119 + HA VAL 419 OK 90 100 - 90 - 547=20, 2.1/3958=19, 2.1/1757=17, 3967/3.0=13...(29) HG2 PRO 58 - HA VAL 419 OK 41 98 - 42 - ~2139=6, ~2133=6, ~2140=4, ~2131=4...(17) HG2 PRO 58 - HA VAL 119 OK 40 98 - 41 - ~2139=6, ~2133=5, ~2140=4, ~2131=4...(16) HB2 PRO 38 - HA VAL 419 OK 30 100 - 30 - ~3962=8, 1518/3.2=5, ~3960=2, 606/3.2=2...(12) HB2 PRO 38 - HA VAL 119 OK 29 100 - 29 - ~3962=8, 1518/3.2=5, ~3960=2, 606/3.2=2...(12) HG2 PRO 97 - HA VAL 419 OK 19 93 - 20 - 6.5/3948=5, 6.5/3947=4, 7.8/3944=2, ~1758=2...(7) HG2 PRO 97 - HA VAL 119 OK 19 93 - 20 - 6.5/3948=5, 6.5/3947=4, 7.8/3944=2, ~1758=2...(7) HB2 LEU 89 - HA VAL 419 OK 11 100 - 11 - 1888/5.3=1, 1309/3.0=1 HB2 LEU 89 - HA VAL 119 OK 11 100 - 11 - HG3 GLU 67 - HA VAL 419 poor 10 90 - 11 - 2451/3.2=2 HG3 GLU 67 - HA VAL 119 poor 10 90 - 10 - 2451/3.2=1 HG3 GLU 114 - HA VAL 419 lone 8 100 - 8 - 3864/6.3=1, 3876/6.0=1 HG3 GLU 114 - HA VAL 119 lone 8 100 - 8 - 3864/6.3=1, 3876/6.2=1 QG GLU 54 - HA VAL 419 lone 7 99 - 7 - 4.3/3965=1 QG GLU 54 - HA VAL 119 lone 7 99 - 7 - 4.3/3965=1 HB2 GLN 64 - HA VAL 419 lone 5 95 - 6 - HG3 GLU 85 - HA VAL 419 lone 5 97 - 6 - 3030/6.0=1 HB2 GLN 64 - HA VAL 119 lone 5 95 - 5 - HG2 PRO 40 - HA VAL 419 lone 5 100 - 5 - HG3 GLU 85 - HA VAL 119 lone 5 97 - 5 - HG2 PRO 40 - HA VAL 119 lone 5 100 - 5 - QB GLN 107 - HA VAL 419 lone 4 60 - 6 - ~1308=2, 3615/6.0=1, 3615/6.0=1 QB GLN 107 - HA VAL 119 lone 4 60 - 6 - ~1308=2, 3615/6.2=1, 3615/6.2=1 HG3 GLU 76 - HA VAL 419 lone 2 93 - 2 - HG3 GLU 76 - HA VAL 119 lone 2 93 - 2 - Peak 545 from c13no.peaks (1.09, 3.49, 67.15 ppm; 3.33 A): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 119 + HA VAL 119 OK 100 100 - 100 - 3.2=100 QG1 VAL 119 + HA VAL 419 OK 80 100 - 80 - 3958=22, 2.1/1757=13, 1312/3.0=12, 2.1/547=10...(30) QG2 VAL 88 - HA VAL 419 lone 6 87 - 7 - QG2 VAL 88 - HA VAL 119 lone 6 87 - 7 - ?HB3 LEU 73 - HA VAL 419 lone 4 99 - 4 - ?HB3 LEU 73 - HA VAL 119 lone 4 99 - 4 - Peak 546 from c13no.peaks (0.98, 3.49, 67.15 ppm; 3.30 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 119 + HA VAL 119 OK 100 100 - 100 - 3.2=100 QG2 VAL 119 + HA VAL 419 OK 81 100 - 81 - 1757=19, 2.1/3958=15, 2.1/547=10, 550/3.0=9...(32) HG LEU 65 - HA VAL 419 lone 5 99 - 5 - HG LEU 65 - HA VAL 119 lone 5 99 - 5 - QD2 LEU 68 - HA VAL 119 lone 5 92 - 5 - QD2 LEU 68 - HA VAL 419 lone 4 92 - 5 - ?HB3 LEU 73 - HA VAL 419 lone 3 100 - 3 - ?HB3 LEU 73 - HA VAL 119 lone 3 100 - 3 - QD2 LEU 87 - HA VAL 419 lone 1 89 - 2 - QD2 LEU 87 - HA VAL 119 lone 1 89 - 2 - Peak 547 from c13no.peaks (3.49, 2.27, 32.13 ppm; 4.24 A): 2 out of 2 assignments used, quality = 1.00: * HA VAL 119 + HB VAL 119 OK 100 100 - 100 - 3.0=100 HA VAL 119 + HB VAL 419 OK 92 100 - 92 - 3958/2.1=20, 546/2.1=18, 3.0/3967=15, 3.2/549=14...(28) 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): 2 out of 6 assignments used, quality = 1.00: * QG1 VAL 119 + HB VAL 119 OK 100 100 - 100 - 2.1=100 QG1 VAL 119 + HB VAL 419 OK 71 100 - 71 - 3958/3.0=12, 2.1/550=11, 1312/4.0=9, 606=9...(21) QG2 VAL 88 - HB VAL 419 lone 6 87 - 7 - QG2 VAL 88 - HB VAL 119 lone 6 87 - 7 - ?HB3 LEU 73 - HB VAL 419 lone 4 99 - 4 - ?HB3 LEU 73 - HB VAL 119 lone 4 99 - 3 - Peak 550 from c13no.peaks (0.98, 2.27, 32.13 ppm; 3.26 A): 2 out of 10 assignments used, quality = 1.00: * QG2 VAL 119 + HB VAL 119 OK 100 100 - 100 - 2.1=100 QG2 VAL 119 + HB VAL 419 OK 70 100 - 71 - 2.1/549=12, 1757/3.0=11, 1755=9, 3.2/547=8...(23) HG LEU 65 - HB VAL 419 lone 8 99 - 8 - 4.3/3960=1 HG LEU 65 - HB VAL 119 lone 8 99 - 8 - 4.3/3960=1 QD2 LEU 68 - HB VAL 419 lone 5 92 - 6 - QD2 LEU 68 - HB VAL 119 lone 5 92 - 5 - ?HB3 LEU 73 - HB VAL 419 lone 4 100 - 4 - ?HB3 LEU 73 - HB VAL 119 lone 4 100 - 4 - QD2 LEU 87 - HB VAL 419 lone 2 89 - 2 - QD2 LEU 87 - HB VAL 119 lone 2 89 - 2 - 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): 2 out of 6 assignments used, quality = 1.00: * HB2 ASP 120 + HA ASP 120 OK 100 100 - 100 - 3.0=100 HB2 ASP 120 + HA ASP 420 OK 69 100 - 69 - 554=20, 1.8/557=14, 1496/3.0=11, 558/3.0=9...(19) QB TYR 52 - HA ASP 420 lone 4 83 - 4 - 804/3.0=1 QB TYR 52 - HA ASP 120 lone 4 83 - 4 - 804/2.9=1 HB2 ASP 37 - HA ASP 420 lone 1 96 - 2 - HB2 ASP 37 - HA ASP 120 lone 1 96 - 2 - Peak 553 from c13no.peaks (2.72, 4.56, 57.40 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: * HB3 ASP 120 + HA ASP 120 OK 100 100 - 100 - 3.0=100 HB3 ASP 120 + HA ASP 420 OK 77 100 - 77 - 557=20, 1.8/554=16, 1494/3.0=13, 558/3.0=11...(21) QB PRO 40 - HA ASP 420 lone 4 89 - 4 - 1568/3.6=1 QB PRO 40 - HA ASP 120 lone 4 89 - 4 - HG2 GLN 64 - HA ASP 420 lone 3 99 - 3 - HG2 GLN 64 - HA ASP 120 lone 3 99 - 3 - HG2 GLN 71 - HA ASP 420 lone 3 95 - 3 - HG2 GLN 71 - HA ASP 120 lone 3 95 - 3 - HA ARG 44 - HA ASP 420 lone 2 93 - 2 - HA ARG 44 - HA ASP 120 lone 2 93 - 2 - Peak 554 from c13no.peaks (4.56, 2.80, 41.55 ppm; 3.35 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 120 + HB2 ASP 120 OK 100 100 - 100 - 3.0=100 HA ASP 120 + HB2 ASP 420 OK 69 100 - 69 - 552=19, 557/1.8=15, 2.9/1496=11, 3.0/558=9...(19) HA GLU 125 - HB2 ASP 120 lone 1 68 - 1 - HA GLU 125 - HB2 ASP 420 lone 1 68 - 1 - 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 10 assignments used, quality = 1.00: * HB3 ASP 120 + HB2 ASP 120 OK 100 100 - 100 - 1.8=100 HB3 ASP 120 - HB2 ASP 420 OK 40 100 - 41 - 558=14, 557/3.0=5, 3.0/554=5, ~558=4...(12) QB PRO 40 - HB2 ASP 420 lone 2 89 - 2 - QB PRO 40 - HB2 ASP 120 lone 2 89 - 2 - HG2 GLN 64 - HB2 ASP 420 lone 1 99 - 1 - HA ARG 44 - HB2 ASP 420 lone 1 93 - 1 - HA ARG 44 - HB2 ASP 120 lone 1 93 - 1 - HG2 GLN 71 - HB2 ASP 420 lone 1 95 - 1 - HG2 GLN 64 - HB2 ASP 120 lone 1 99 - 1 - HG2 GLN 71 - HB2 ASP 120 lone 1 95 - 1 - Peak 557 from c13no.peaks (4.56, 2.72, 41.55 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: * HA ASP 120 + HB3 ASP 120 OK 100 100 - 100 - 3.0=100 HA ASP 120 + HB3 ASP 420 OK 68 100 - 68 - 553=14, 554/1.8=14, 2.9/1494=11, 3.0/558=9...(21) HA GLU 125 - HB3 ASP 120 lone 1 68 - 1 - HA GLU 125 - HB3 ASP 420 lone 1 68 - 1 - Peak 558 from c13no.peaks (2.80, 2.72, 41.55 ppm; 2.40 A): 1 out of 6 assignments used, quality = 1.00: * HB2 ASP 120 + HB3 ASP 120 OK 100 100 - 100 - 1.8=100 HB2 ASP 120 - HB3 ASP 420 OK 40 100 - 40 - 556=13, 3.0/557=5, 554/3.0=5, ~556=4...(12) QB TYR 52 - HB3 ASP 420 lone 2 83 - 2 - QB TYR 52 - HB3 ASP 120 lone 1 83 - 2 - HB2 ASP 37 - HB3 ASP 420 lone 1 96 - 1 - HB2 ASP 37 - HB3 ASP 120 lone 0 96 - 1 - 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): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 122 + HA LEU 122 OK 100 100 - 100 - 3.0=100 HB2 LEU 122 + HA LEU 422 OK 74 100 - 74 - 1.8/4001=10, 1326/2.9=9, 3999/3.0=9, 566=7...(39) HG2 ARG 123 - HA LEU 122 OK 19 68 - 27 - 6.9=9, 4.9/3985=6, 2.5/1222=4, 1.8/4033=3...(9) HG2 ARG 123 - HA LEU 422 OK 17 68 - 25 - 3565/3.6=4, 4.9/3985=3, 2.5/1222=3, 2.5/1235=3...(10) QB ARG 66 - HA LEU 422 lone 8 95 - 9 - 3999/3.0=1, 2.1/4001=1 QB ARG 66 - HA LEU 122 lone 8 95 - 9 - 3999/3.0=1, 2.1/4001=1 HG2 ARG 103 - HA LEU 422 lone 5 92 - 6 - HG2 ARG 103 - HA LEU 122 lone 5 92 - 6 - HG LEU 96 - HA LEU 122 lone 3 68 - 5 - HG LEU 96 - HA LEU 422 lone 3 68 - 4 - HG2 GLN 91 - HA LEU 122 lone 1 97 - 1 - HG2 GLN 91 - HA LEU 422 lone 1 97 - 1 - HG3 PRO 112 - HA LEU 422 lone 1 68 - 2 - HG3 PRO 112 - HA LEU 122 lone 1 68 - 2 - HB2 LYS 80 - HA LEU 422 lone 0 71 - 1 - HB2 LYS 80 - HA LEU 122 lone 0 71 - 1 - HG LEU 84 - HA LEU 422 lone 0 60 - 0 - HG LEU 84 - HA LEU 122 lone 0 60 - 0 - Peak 563 from c13no.peaks (1.93, 4.31, 56.18 ppm; 3.19 A): 2 out of 24 assignments used, quality = 0.93: * HG LEU 122 + HA LEU 122 OK 75 100 - 75 - 4.3=42, 2.1/934=10, 2.1/565=8, 1324/3.0=7...(19) HG LEU 122 + HA LEU 422 OK 73 100 - 74 - 2.1/934=10, 3.0/4001=8, 3.0/562=8, 1324/2.9=8...(32) HG LEU 118 - HA LEU 422 OK 21 100 - 21 - 3911/2.9=7, 3910=5, 568/3.0=2, 4000/3.0=2...(7) HG LEU 118 - HA LEU 122 OK 20 100 - 20 - 3911/3.0=6, 3910=5, 568/3.0=2, 4000/3.0=2 HB2 ARG 74 - HA LEU 422 lone 8 95 - 8 - 2.5/4001=1 HB2 ARG 74 - HA LEU 122 lone 7 95 - 8 - HB3 ARG 103 - HA LEU 422 lone 6 87 - 7 - HB3 ARG 103 - HA LEU 122 lone 6 87 - 7 - HB3 GLN 101 - HA LEU 422 lone 5 90 - 6 - HB3 GLN 101 - HA LEU 122 lone 5 90 - 6 - QB ARG 46 - HA LEU 422 lone 5 97 - 5 - QB ARG 46 - HA LEU 122 lone 5 97 - 5 - HB3 GLU 125 - HA LEU 122 lone 4 100 - 4 - HB2 LEU 65 - HA LEU 422 lone 4 96 - 4 - HB2 LEU 65 - HA LEU 122 lone 4 96 - 4 - HB3 GLU 125 - HA LEU 422 lone 4 100 - 4 - HB3 GLU 113 - HA LEU 422 lone 2 90 - 2 - HB3 GLU 113 - HA LEU 122 lone 2 90 - 2 - HB2 LEU 93 - HA LEU 422 lone 2 100 - 2 - HB2 LEU 93 - HA LEU 122 lone 2 100 - 2 - HB3 PRO 112 - HA LEU 422 lone 2 68 - 2 - HB3 PRO 112 - HA LEU 122 lone 2 68 - 2 - HB3 GLU 81 - HA LEU 422 lone 1 100 - 1 - HB3 GLU 81 - HA LEU 122 lone 1 100 - 1 - Peak 564 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 4 out of 14 assignments used, quality = 0.99: * QD1 LEU 122 + HA LEU 122 OK 72 100 - 72 - 4.0=36, 4014/3.0=11, 4013/3.0=8, 2.1/934=8...(20) QD2 LEU 122 + HA LEU 122 OK 68 100 - 68 - 4.0=36, 4012/3.0=8, 2.1/563=7, 2.1/933=6...(18) QD1 LEU 122 + HA LEU 422 OK 67 100 - 67 - 4014/3.0=9, 2.1/934=8, 2.1/563=7, 3995/2.9=7...(32) QD2 LEU 122 + HA LEU 422 OK 66 100 - 67 - 934=13, 2.1/563=7, 4012/3.0=7, 3.1/4001=6...(30) QD1 ILE 100 - HA LEU 422 OK 14 97 - 14 - 3484=2, 2722/3.0=2, 2.1/4001=2, 2729/7.5=1 QD1 ILE 100 - HA LEU 122 OK 14 97 - 14 - 3484=2, 2722/3.0=2, 2.1/4001=2, 2729/6.9=1 QQG VAL 104 - HA LEU 422 lone 7 100 - 7 - 3585/2.9=2 QQG VAL 104 - HA LEU 122 lone 7 100 - 7 - 3585/3.0=2 QG2 VAL 77 - HA LEU 422 lone 3 89 - 3 - QG2 VAL 77 - HA LEU 122 lone 3 89 - 3 - QD2 LEU 86 - HA LEU 122 lone 2 81 - 2 - QD2 LEU 86 - HA LEU 422 lone 2 81 - 2 - ?HB3 LEU 73 - HA LEU 422 lone 2 100 - 1 - ?HB3 LEU 73 - HA LEU 122 lone 2 100 - 1 - Peak 565 from c13no.peaks (0.87, 4.31, 56.18 ppm; 2.84 A): 4 out of 14 assignments used, quality = 0.99: QD1 LEU 122 + HA LEU 122 OK 72 100 - 72 - 4.0=36, 4014/3.0=11, 4013/3.0=8, 2.1/934=8...(20) * QD2 LEU 122 + HA LEU 122 OK 68 100 - 68 - 4.0=36, 4012/3.0=8, 2.1/563=7, 2.1/933=6...(18) QD1 LEU 122 + HA LEU 422 OK 67 100 - 67 - 4014/3.0=9, 2.1/934=8, 2.1/563=7, 3995/2.9=7...(32) QD2 LEU 122 + HA LEU 422 OK 66 100 - 67 - 934=13, 2.1/563=7, 4012/3.0=7, 3.1/4001=6...(30) QD1 ILE 100 - HA LEU 422 OK 14 96 - 14 - 3484=2, 2722/3.0=2, 2.1/4001=2, 2729/7.5=1 QD1 ILE 100 - HA LEU 122 OK 14 96 - 14 - 3484=2, 2722/3.0=2, 2.1/4001=2, 2729/6.9=1 QQG VAL 104 - HA LEU 422 lone 7 100 - 7 - 3585/2.9=2 QQG VAL 104 - HA LEU 122 lone 7 100 - 7 - 3585/3.0=2 QG2 VAL 77 - HA LEU 422 lone 3 87 - 3 - QG2 VAL 77 - HA LEU 122 lone 3 87 - 3 - QD2 LEU 86 - HA LEU 122 lone 2 78 - 2 - QD2 LEU 86 - HA LEU 422 lone 2 78 - 2 - ?HB3 LEU 73 - HA LEU 422 lone 2 100 - 1 - ?HB3 LEU 73 - HA LEU 122 lone 2 100 - 1 - Peak 566 from c13no.peaks (4.31, 1.85, 42.42 ppm; 3.64 A): 4 out of 16 assignments used, quality = 1.00: * HA LEU 122 + HB2 LEU 122 OK 100 100 - 100 - 3.0=100 HA LEU 122 + HB2 LEU 422 OK 88 100 - 88 - 562=15, 4001/1.8=13, 3.0/3999=12, 3.0/1326=12...(39) HA ARG 123 + HB2 LEU 122 OK 53 90 - 59 - 6.0=22, 2.9/1884=7, ~3985=6, 893/1.8=6...(19) HA ARG 123 + HB2 LEU 422 OK 51 90 - 57 - 2.9/1884=6, 4046/4.6=5, 893/1.8=5, 5.3/562=4...(28) HA ARG 108 - HB2 LEU 422 OK 11 100 - 11 - 893/1.8=1, ~1250=1, 933/3.1=1, 934/3.1=1 HA ARG 108 - HB2 LEU 122 OK 11 100 - 10 - 893/1.8=1, ~1250=1, 933/3.1=1, 934/3.1=1 HA ALA 61 - HB2 LEU 422 lone 7 99 - 7 - 893/1.8=1 HA ALA 61 - HB2 LEU 122 lone 6 99 - 6 - 893/1.8=1 HB2 SER 111 - HB2 LEU 422 lone 4 100 - 4 - HB THR 56 - HB2 LEU 422 lone 4 83 - 5 - 3.0/2110=1 HB THR 56 - HB2 LEU 122 lone 4 83 - 5 - 3.0/2110=1 HB2 SER 111 - HB2 LEU 122 lone 4 100 - 4 - HA GLN 107 - HB2 LEU 422 lone 4 89 - 4 - HA GLN 107 - HB2 LEU 122 lone 4 89 - 4 - HA2 GLY 110 - HB2 LEU 422 lone 1 57 - 1 - HA2 GLY 110 - HB2 LEU 122 lone 1 57 - 1 - Peak 567 from c13no.peaks (1.85, 1.85, 42.42 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 LEU 122 + HB2 LEU 122 OK 100 100 - 100 Peak 568 from c13no.peaks (1.93, 1.85, 42.42 ppm; 3.41 A): 2 out of 24 assignments used, quality = 1.00: * HG LEU 122 + HB2 LEU 122 OK 100 100 - 100 - 3.0=100 HG LEU 122 + HB2 LEU 422 OK 83 100 - 83 - 2.1/4014=13, 2.1/4012=11, 4016/1.8=11, 3.0/3999=10...(38) HG LEU 118 - HB2 LEU 422 OK 30 100 - 30 - 3911/4.0=6, 3910/3.0=5, 7.0/1882=3, 4000/1.8=3...(9) HG LEU 118 - HB2 LEU 122 OK 29 100 - 29 - 3911/4.0=6, 3910/3.0=5, 7.0/1882=3, ~4017=3...(9) HB3 ARG 103 - HB2 LEU 422 OK 14 87 - 16 - 1.8/448=2, ~4007=2, 3556/3.1=1, 4011/3.1=1 HB3 ARG 103 - HB2 LEU 122 OK 13 87 - 15 - 1.8/448=2, ~4007=2, 3556/3.1=1, 4011/3.1=1 HB2 ARG 74 - HB2 LEU 422 lone 9 95 - 9 - 2664/1.8=1, 2.5/3998=1 HB2 ARG 74 - HB2 LEU 122 lone 9 95 - 9 - 2664/1.8=1 QB ARG 46 - HB2 LEU 422 lone 8 97 - 8 - 4.0/3986=1 QB ARG 46 - HB2 LEU 122 lone 7 97 - 8 - 4.0/3986=1 HB3 GLN 101 - HB2 LEU 422 lone 7 90 - 7 - 4000/1.8=1 HB3 GLN 101 - HB2 LEU 122 lone 6 90 - 7 - 4000/1.8=1 HB3 GLU 125 - HB2 LEU 122 lone 6 100 - 6 - HB3 GLU 125 - HB2 LEU 422 lone 5 100 - 5 - HB2 LEU 65 - HB2 LEU 122 lone 4 96 - 5 - HB2 LEU 65 - HB2 LEU 422 lone 4 96 - 5 - HB3 GLU 113 - HB2 LEU 422 lone 3 90 - 3 - HB3 GLU 113 - HB2 LEU 122 lone 3 90 - 3 - HB2 LEU 93 - HB2 LEU 422 lone 2 100 - 2 - HB2 LEU 93 - HB2 LEU 122 lone 2 100 - 2 - HB3 PRO 112 - HB2 LEU 422 lone 2 68 - 3 - HB3 PRO 112 - HB2 LEU 122 lone 2 68 - 3 - HB3 GLU 81 - HB2 LEU 422 lone 1 100 - 1 - HB3 GLU 81 - HB2 LEU 122 lone 1 100 - 1 - Peak 569 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 4 out of 14 assignments used, quality = 1.00: * QD1 LEU 122 + HB2 LEU 122 OK 99 100 - 99 - 3.1=98, 4013/1.8=14, 2.1/4012=13, 3995/4.0=6...(20) QD2 LEU 122 + HB2 LEU 122 OK 99 100 - 99 - 3.1=98, 2.1/4014=14, ~4013=7, 934/3.0=7...(16) QD1 LEU 122 + HB2 LEU 422 OK 79 100 - 79 - 4014=15, 4013/1.8=11, 2.1/4012=10, 3.1/3999=8...(37) QD2 LEU 122 + HB2 LEU 422 OK 78 100 - 78 - 4012=14, 2.1/4014=12, 4010/1.8=10, 3.1/3999=8...(35) QD1 ILE 100 - HB2 LEU 422 OK 19 97 - 19 - 2722/1.8=3, 3484/3.0=2, 2.1/3998=2, 2730/1882=1...(6) QD1 ILE 100 - HB2 LEU 122 OK 18 97 - 19 - 2722/1.8=3, 3484/3.0=2, 2.1/3998=2, 2729/7.6=1...(6) QQG VAL 104 - HB2 LEU 422 lone 9 100 - 9 - 3585/4.0=3 QQG VAL 104 - HB2 LEU 122 lone 9 100 - 9 - 3585/4.0=3 QG2 VAL 77 - HB2 LEU 422 lone 3 89 - 3 - QG2 VAL 77 - HB2 LEU 122 lone 3 89 - 3 - QD2 LEU 86 - HB2 LEU 122 lone 2 81 - 3 - QD2 LEU 86 - HB2 LEU 422 lone 2 81 - 3 - ?HB3 LEU 73 - HB2 LEU 422 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 LEU 122 lone 2 100 - 2 - Peak 570 from c13no.peaks (0.87, 1.85, 42.42 ppm; 3.11 A): 4 out of 14 assignments used, quality = 1.00: QD1 LEU 122 + HB2 LEU 122 OK 99 100 - 99 - 3.1=98, 4013/1.8=14, 2.1/4012=13, 3995/4.0=6...(20) * QD2 LEU 122 + HB2 LEU 122 OK 99 100 - 99 - 3.1=98, 2.1/4014=14, ~4013=7, 934/3.0=7...(16) QD1 LEU 122 + HB2 LEU 422 OK 79 100 - 79 - 4014=15, 4013/1.8=11, 2.1/4012=10, 3.1/3999=8...(37) QD2 LEU 122 + HB2 LEU 422 OK 78 100 - 78 - 4012=14, 2.1/4014=12, 4010/1.8=10, 3.1/3999=8...(35) QD1 ILE 100 - HB2 LEU 422 OK 18 96 - 19 - 2722/1.8=3, 2.1/3998=2, 3484/3.0=2, 2730/1882=1...(6) QD1 ILE 100 - HB2 LEU 122 OK 18 96 - 19 - 2722/1.8=3, 3484/3.0=2, 2.1/3998=2, 2729/7.6=1...(6) QQG VAL 104 - HB2 LEU 422 lone 9 100 - 9 - 3585/4.0=3 QQG VAL 104 - HB2 LEU 122 lone 9 100 - 9 - 3585/4.0=3 QG2 VAL 77 - HB2 LEU 422 lone 3 87 - 3 - QG2 VAL 77 - HB2 LEU 122 lone 3 87 - 3 - QD2 LEU 86 - HB2 LEU 122 lone 2 78 - 3 - QD2 LEU 86 - HB2 LEU 422 lone 2 78 - 3 - ?HB3 LEU 73 - HB2 LEU 422 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 LEU 122 lone 2 100 - 2 - 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): 2 out of 20 assignments used, quality = 1.00: * HB2 ARG 124 + HA ARG 124 OK 100 100 - 100 - 3.0=100 HB2 ARG 124 + HA ARG 424 OK 69 100 - 70 - 575=14, 1.8/1242=11, 2.5/573=10, 577/3.3=9...(27) HB2 ARG 74 - HA ARG 424 lone 7 73 - 10 - 1.8/1238=2 HB2 ARG 74 - HA ARG 124 lone 7 73 - 9 - 1.8/1238=2 HB3 ARG 103 - HA ARG 424 lone 2 85 - 3 - HB3 ARG 103 - HA ARG 124 lone 2 85 - 3 - HB3 PRO 112 - HA ARG 424 lone 2 97 - 2 - QB ALA 61 - HA ARG 424 lone 2 100 - 2 - HB3 PRO 112 - HA ARG 124 lone 2 97 - 2 - QB ALA 61 - HA ARG 124 lone 2 100 - 2 - HG LEU 96 - HA ARG 424 lone 1 76 - 2 - HB3 PRO 109 - HA ARG 424 lone 1 97 - 1 - HB3 PRO 109 - HA ARG 124 lone 1 97 - 1 - HG LEU 96 - HA ARG 124 lone 1 76 - 2 - HB3 GLU 113 - HA ARG 424 lone 1 81 - 1 - HB3 GLU 113 - HA ARG 124 lone 1 81 - 1 - HB2 LYS 80 - HA ARG 424 lone 0 73 - 1 - HB2 LYS 80 - HA ARG 124 lone 0 73 - 1 - QB ARG 46 - HA ARG 424 lone 0 65 - 1 - QB ARG 46 - HA ARG 124 lone 0 65 - 1 - Peak 573 from c13no.peaks (1.68, 4.37, 56.29 ppm; 3.33 A): 2 out of 12 assignments used, quality = 0.99: * QG ARG 124 + HA ARG 124 OK 97 100 - 97 - 3.4=96, 4.5/605=10, 2.1/1247=10, 1339/2.9=7...(10) QG ARG 124 + HA ARG 424 OK 76 100 - 76 - 1244=13, 4055/3.0=11, 2.5/572=10, 2.5/1242=10...(28) HB2 ARG 78 - HA ARG 424 poor 9 76 - 11 - 4.0/299=7 HB2 ARG 78 - HA ARG 124 poor 8 76 - 11 - 4.0/299=7 HB3 MET 83 - HA ARG 424 lone 7 90 - 7 - 4.2/1643=2, 2986/3.6=2 HB3 MET 83 - HA ARG 124 lone 7 90 - 7 - 4.2/1643=2, 2986/3.6=2 HB3 LEU 87 - HA ARG 424 lone 2 97 - 2 - HB3 LEU 87 - HA ARG 124 lone 2 97 - 2 - QB GLN 91 - HA ARG 424 lone 1 100 - 1 - QB GLN 91 - HA ARG 124 lone 1 100 - 1 - ?HB3 LEU 73 - HA ARG 424 lone 0 37 - 0 - ?HB3 LEU 73 - HA ARG 124 lone 0 37 - 0 - Peak 574 from c13no.peaks (3.22, 4.37, 56.29 ppm; 4.41 A): 2 out of 12 assignments used, quality = 1.00: * QD ARG 124 + HA ARG 124 OK 100 100 - 100 - 4.4=100 QD ARG 124 + HA ARG 424 OK 83 100 - 83 - 1247=20, 2.1/1244=17, 4051/3.0=16, 3.2/575=14...(16) HA LEU 73 - HA ARG 424 OK 14 93 - 15 - 1854/3.0=2, 3.0/4056=2, 4050/3.0=2, 578/3.0=1 HA LEU 73 - HA ARG 124 OK 14 93 - 14 - 1854/2.9=2, 3.0/4056=2, 4050/3.0=2 QD ARG 74 - HA ARG 424 OK 11 68 - 16 - 3.2/1238=2, 3.2/572=1, ~1337=1, 2669/3.0=1 QD ARG 74 - HA ARG 124 OK 11 68 - 15 - 3.2/1238=2, 3.2/572=1, ~1337=1, 2669/2.9=1 HD3 PRO 97 - HA ARG 424 lone 5 92 - 5 - HD3 PRO 97 - HA ARG 124 lone 4 92 - 5 - QD ARG 103 - HA ARG 424 lone 4 76 - 6 - 4007/8.5=1 QD ARG 103 - HA ARG 124 lone 4 76 - 6 - HD2 ARG 70 - HA ARG 424 lone 2 99 - 2 - HD2 ARG 70 - HA ARG 124 lone 2 99 - 2 - Peak 575 from c13no.peaks (4.37, 1.90, 31.47 ppm; 3.51 A): 2 out of 8 assignments used, quality = 1.00: * HA ARG 124 + HB2 ARG 124 OK 100 100 - 100 - 3.0=100 HA ARG 124 + HB2 ARG 424 OK 77 100 - 78 - 572=17, 1242/1.8=13, 573/2.5=12, 3.4/4055=10...(27) HA PRO 75 - HB2 ARG 424 OK 13 89 - 14 - 1242/1.8=3, 2692=2, 2.2/2696=2, 1244/2.5=2 HA PRO 75 - HB2 ARG 124 OK 12 89 - 13 - 1242/1.8=2, 2692=2, 2.2/2696=2, 1244/2.5=1 HA ARG 124 - HB3 ARG 403 lone 2 46 - 3 - HA ARG 124 - HB3 ARG 103 lone 1 46 - 3 - HA PRO 75 - HB3 ARG 103 lone 1 36 - 2 - HA PRO 75 - HB3 ARG 403 lone 1 36 - 1 - Peak 576 from c13no.peaks (1.90, 1.90, 31.47 ppm; diagonal): 1 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): 2 out of 24 assignments used, quality = 1.00: * QG ARG 124 + HB2 ARG 124 OK 100 100 - 100 - 2.5=100 QG ARG 124 + HB2 ARG 424 OK 58 100 - 59 - 4055=13, 2.1/4051=9, 4054/1.8=8, 573/3.0=6...(24) HB3 MET 83 - HB2 ARG 424 lone 3 90 - 3 - HB3 MET 83 - HB2 ARG 124 lone 3 90 - 3 - HB2 ARG 78 - HB2 ARG 424 lone 2 76 - 2 - HB2 ARG 78 - HB2 ARG 124 lone 2 76 - 2 - HB3 LEU 87 - HB2 ARG 424 lone 1 97 - 1 - QB GLN 91 - HB2 ARG 424 lone 1 100 - 1 - HB3 LEU 87 - HB2 ARG 124 lone 1 97 - 1 - QB GLN 91 - HB2 ARG 124 lone 1 100 - 1 - QG ARG 124 - HB3 ARG 403 lone 1 46 - 1 - QG ARG 124 - HB3 ARG 103 lone 1 46 - 1 - QB GLN 91 - HB3 ARG 403 lone 0 45 - 1 - QB GLN 91 - HB3 ARG 103 lone 0 45 - 1 - HB3 LEU 87 - HB3 ARG 103 lone 0 42 - 1 - HB3 LEU 87 - HB3 ARG 403 lone 0 42 - 1 - HB3 MET 83 - HB3 ARG 103 lone 0 37 - 0 - HB3 MET 83 - HB3 ARG 403 lone 0 37 - 0 - ?HB3 LEU 73 - HB2 ARG 424 lone 0 37 - 0 - ?HB3 LEU 73 - HB2 ARG 124 lone 0 37 - 0 - HB2 ARG 78 - HB3 ARG 403 lone 0 29 - 0 - HB2 ARG 78 - HB3 ARG 103 lone 0 29 - 0 - ?HB3 LEU 73 - HB3 ARG 403 lone 0 13 - 0 - ?HB3 LEU 73 - HB3 ARG 103 lone 0 13 - 0 - Peak 578 from c13no.peaks (3.22, 1.90, 31.47 ppm; 3.75 A): 2 out of 24 assignments used, quality = 1.00: * QD ARG 124 + HB2 ARG 124 OK 100 100 - 100 - 3.2=100 QD ARG 124 + HB2 ARG 424 OK 77 100 - 77 - 4051=18, 2.1/4055=16, 4052/1.8=13, 4053/2.5=13...(20) QD ARG 103 - HB3 ARG 103 OK 29 29 - 100 - 3.3=100 QD ARG 103 - HB3 ARG 403 poor 10 29 - 34 - 449/1.8=4, 3552/3.0=4, 4.0/444=3, ~448=3...(16) HA LEU 73 - HB2 ARG 424 lone 8 93 - 8 - 4050/1.8=2, 574/3.0=1, 1854/4.0=1 HA LEU 73 - HB2 ARG 124 lone 7 93 - 8 - 4050/1.8=2, 574/3.0=1, 1854/4.0=1 QD ARG 74 - HB2 ARG 424 lone 6 68 - 9 - QD ARG 74 - HB2 ARG 124 lone 6 68 - 8 - HD3 PRO 97 - HB2 ARG 424 lone 6 92 - 6 - HD3 PRO 97 - HB2 ARG 124 lone 6 92 - 6 - HA LEU 73 - HB3 ARG 403 lone 4 39 - 10 - 449/1.8=1, ~3569=1 HA LEU 73 - HB3 ARG 103 lone 4 39 - 9 - 449/1.8=1, ~3569=1 HD2 ARG 70 - HB3 ARG 403 lone 4 44 - 8 - 2599/4.2=1, 2576/1.8=1 HD3 PRO 97 - HB3 ARG 403 lone 3 38 - 9 - 729/4.2=1 HD2 ARG 70 - HB3 ARG 103 lone 3 44 - 8 - 2599/4.3=1 HD3 PRO 97 - HB3 ARG 103 lone 3 38 - 9 - 729/4.3=1 QD ARG 103 - HB2 ARG 424 lone 2 76 - 2 - QD ARG 103 - HB2 ARG 124 lone 2 76 - 2 - HD2 ARG 70 - HB2 ARG 424 lone 1 99 - 1 - QD ARG 124 - HB3 ARG 403 lone 1 46 - 2 - HD2 ARG 70 - HB2 ARG 124 lone 1 99 - 1 - QD ARG 124 - HB3 ARG 103 lone 1 46 - 2 - QD ARG 74 - HB3 ARG 103 lone 0 25 - 2 - QD ARG 74 - HB3 ARG 403 lone 0 25 - 2 - 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): 2 out of 20 assignments used, quality = 1.00: * HB2 PRO 126 + HA PRO 126 OK 100 100 - 100 - 2.3=100 HB2 PRO 126 + HA PRO 426 OK 53 100 - 54 - 1.8/1058=8, 583=8, 1061/2.3=5, 2.2/1059=5...(25) QG GLU 125 - HA PRO 126 OK 31 99 - 31 - 6.1=17, 2.5/1059=3, 4068/3.5=3, 1332/5.9=3...(9) QG GLU 125 - HA PRO 426 OK 27 99 - 28 - 1462/4.8=4, 4.4/4079=3, 2.5/1059=3, 4.4/582=3...(16) HB VAL 88 - HA PRO 426 OK 15 97 - 15 - 583=2, 1061/2.3=1, 2.1/672=1, ~360=1 HB VAL 88 - HA PRO 126 OK 14 97 - 15 - 583=2, 1061/2.3=1, 2.1/672=1, ~360=1 HG2 GLU 41 - HA PRO 426 lone 5 100 - 5 - HG2 GLU 41 - HA PRO 126 lone 5 100 - 5 - HB2 LEU 87 - HA PRO 426 lone 2 92 - 3 - HB2 LEU 87 - HA PRO 126 lone 2 92 - 2 - HG2 PRO 97 - HA PRO 426 lone 2 63 - 3 - HG2 PRO 97 - HA PRO 126 lone 2 63 - 3 - QB GLN 107 - HA PRO 426 lone 2 95 - 2 - QB GLN 107 - HA PRO 126 lone 2 95 - 2 - QG GLU 99 - HA PRO 426 lone 1 68 - 2 - QG GLU 99 - HA PRO 126 lone 1 68 - 2 - HG3 GLU 76 - HA PRO 426 lone 1 63 - 1 - HG3 GLU 76 - HA PRO 126 lone 1 63 - 1 - HB2 GLN 64 - HA PRO 426 lone 0 60 - 0 - HB2 GLN 64 - HA PRO 126 lone 0 60 - 0 - Peak 582 from c13no.peaks (3.82, 4.44, 63.95 ppm; 4.16 A): 2 out of 28 assignments used, quality = 1.00: * HD2 PRO 126 + HA PRO 126 OK 100 100 - 100 - 3.6=100 HD2 PRO 126 + HA PRO 426 OK 58 100 - 59 - 3.0/1058=9, 1.8/4079=8, 4080=8, 2.2/4081=8...(17) QA GLY 128 - HA PRO 126 OK 23 90 - 25 - 7.5=17, ~3152=3, 1066/3.5=2, 586/2.3=2...(6) HD3 PRO 58 - HA PRO 426 OK 20 99 - 20 - 2151=4, 1.8/2148=3, 1066/3.5=2, 2152/4.8=2...(8) HD3 PRO 58 - HA PRO 126 OK 19 99 - 19 - 2151=4, 1.8/2148=3, 1066/3.5=2, 2152/4.8=2...(8) QA GLY 128 - HA PRO 426 OK 13 90 - 14 - 7.1/1058=3, 5.5/587=3, 7.3/4081=2, 7.1/580=2 HD2 PRO 97 - HA PRO 426 lone 6 100 - 6 - 606/5.6=1 HD2 PRO 97 - HA PRO 126 lone 6 100 - 5 - HA GLU 81 - HA PRO 426 lone 5 97 - 5 - 2918/5.6=1 HA GLU 81 - HA PRO 126 lone 5 97 - 5 - 2918/5.9=1 HD3 PRO 98 - HA PRO 426 lone 5 95 - 5 - HA VAL 104 - HA PRO 426 lone 5 71 - 6 - 3587/2.3=2 HA VAL 104 - HA PRO 126 lone 4 71 - 6 - 3587/2.3=2 HD3 PRO 98 - HA PRO 126 lone 4 95 - 5 - HD3 PRO 112 - HA PRO 426 lone 4 90 - 4 - HD3 PRO 112 - HA PRO 126 lone 4 90 - 4 - HA ARG 48 - HA PRO 426 lone 3 96 - 3 - 2001/3.5=1 HA ARG 48 - HA PRO 126 lone 3 96 - 3 - 2001/3.6=1 HA3 GLY 110 - HA PRO 126 lone 3 100 - 3 - HA3 GLY 110 - HA PRO 426 lone 3 100 - 3 - HA GLU 113 - HA PRO 126 lone 2 73 - 3 - HA GLU 113 - HA PRO 426 lone 2 73 - 3 - HD2 PRO 40 - HA PRO 426 lone 2 76 - 2 - HD2 PRO 40 - HA PRO 126 lone 2 76 - 2 - HA GLU 54 - HA PRO 426 lone 1 98 - 1 - HA GLU 54 - HA PRO 126 lone 1 98 - 1 - HA ARG 66 - HA PRO 426 lone 1 78 - 1 - HA ARG 66 - HA PRO 126 lone 1 78 - 1 - Peak 583 from c13no.peaks (4.44, 2.31, 32.16 ppm; 3.56 A): 2 out of 32 assignments used, quality = 1.00: * HA PRO 126 + HB2 PRO 126 OK 100 100 - 100 - 2.3=100 HA PRO 126 + HB2 PRO 426 OK 59 100 - 59 - 580=10, 1058/1.8=10, 2.3/1061=6, 4081/2.2=5...(25) HA PRO 126 - HB VAL 388 OK 16 94 - 17 - 580=3, 2.3/1061=2, 1057/3.0=1, ~360=1 HA PRO 126 - HB VAL 88 OK 16 94 - 17 - 580=3, 2.3/1061=1, 1057/3.0=1, ~360=1 HA GLU 41 - HB2 PRO 426 poor 8 60 - 14 - 3.0/26=2, 3.0/734=1, 4081/2.2=1, 22=1 HA GLU 41 - HB2 PRO 126 poor 8 60 - 13 - 3.0/26=2, 3.0/3152=1, 4081/2.2=1, 22=1 HA2 GLY 57 - HB2 PRO 426 lone 7 93 - 7 - HA2 GLY 57 - HB2 PRO 126 lone 6 93 - 7 - HA SER 79 - HB VAL 388 lone 6 90 - 6 - ~3163=1, 2.9/3159=1 HA SER 79 - HB VAL 88 lone 6 90 - 6 - ~3163=1, 2.9/3159=1 HA VAL 77 - HB VAL 388 lone 6 86 - 6 - HA VAL 77 - HB VAL 88 lone 5 86 - 6 - HA SER 79 - HB2 PRO 426 lone 5 99 - 5 - HA SER 79 - HB2 PRO 126 lone 5 99 - 5 - HA VAL 77 - HB2 PRO 426 lone 4 96 - 4 - HA VAL 77 - HB2 PRO 126 lone 4 96 - 4 - HB2 SER 79 - HB2 PRO 426 lone 4 99 - 4 - HB2 SER 79 - HB2 PRO 126 lone 4 99 - 4 - HA PRO 109 - HB2 PRO 426 lone 3 71 - 4 - HA PRO 109 - HB2 PRO 126 lone 3 71 - 4 - HA PRO 109 - HB VAL 388 lone 3 61 - 5 - HA PRO 109 - HB VAL 88 lone 3 61 - 5 - HB2 SER 79 - HB VAL 388 lone 2 90 - 2 - HB2 SER 79 - HB VAL 88 lone 2 90 - 2 - HA PHE 47 - HB VAL 388 lone 2 90 - 2 - HA PHE 47 - HB2 PRO 426 lone 2 99 - 2 - HA PHE 47 - HB VAL 88 lone 2 90 - 2 - HA PHE 47 - HB2 PRO 126 lone 2 99 - 2 - HA GLU 41 - HB VAL 388 lone 1 51 - 2 - HA GLU 41 - HB VAL 88 lone 1 51 - 2 - HA2 GLY 57 - HB VAL 88 lone 1 84 - 1 - HA2 GLY 57 - HB VAL 388 lone 1 84 - 1 - 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 52 assignments used, quality = 1.00: * QG PRO 126 + HB2 PRO 126 OK 100 100 - 100 - 2.2=100 QG PRO 126 - HB2 PRO 426 OK 28 100 - 29 - 2.2/1061=3, 1066/3.0=2, 3.5/580=2, 1059/2.3=2...(16) HB2 GLU 125 - HB2 PRO 126 OK 18 98 - 18 - 4070=4, 1.8/4069=3, ~4082=2, 3.0/1451=2...(8) HB2 GLU 125 - HB2 PRO 426 OK 17 98 - 17 - 4070=3, 1.8/4069=2, 1059/2.3=1, 3.0/1451=1 HB2 PRO 112 - HB VAL 388 poor 7 49 - 14 - ~3149=4, ~3778=3, ~3788=2 HB2 PRO 112 - HB VAL 88 poor 7 49 - 14 - ~3149=3, ~3778=2, ~3788=2 QG PRO 126 - HB VAL 388 lone 6 94 - 7 - QG PRO 126 - HB VAL 88 lone 6 94 - 7 - HB3 PRO 58 - HB2 PRO 426 lone 6 99 - 6 - HB3 PRO 58 - HB2 PRO 126 lone 6 99 - 6 - HB2 GLU 41 - HB2 PRO 426 lone 6 90 - 7 - 26=2 HB2 GLU 41 - HB2 PRO 126 lone 6 90 - 6 - 26=2 HB2 GLN 101 - HB VAL 388 lone 3 88 - 3 - HB2 GLN 101 - HB VAL 88 lone 2 88 - 3 - HB2 GLU 125 - HB VAL 388 lone 2 90 - 2 - HB2 GLU 125 - HB VAL 88 lone 2 90 - 2 - HB3 PRO 58 - HB VAL 388 lone 2 91 - 2 - HB3 PRO 58 - HB VAL 88 lone 2 91 - 2 - HG3 GLN 101 - HB VAL 388 lone 2 82 - 2 - HB2 GLN 101 - HB2 PRO 426 lone 2 97 - 2 - HB2 GLN 101 - HB2 PRO 126 lone 2 97 - 2 - HG3 GLN 101 - HB VAL 88 lone 2 82 - 2 - QB GLU 99 - HB VAL 388 lone 2 68 - 3 - QB GLU 99 - HB VAL 88 lone 2 68 - 3 - HG3 GLN 101 - HB2 PRO 426 lone 1 92 - 2 - HG3 GLN 101 - HB2 PRO 126 lone 1 92 - 1 - HB2 GLU 41 - HB VAL 88 lone 1 80 - 2 - HB2 GLU 41 - HB VAL 388 lone 1 80 - 1 - QB GLU 99 - HB2 PRO 426 lone 1 78 - 1 - QB GLU 99 - HB2 PRO 126 lone 1 78 - 1 - QB PRO 75 - HB2 PRO 426 lone 1 81 - 1 - QB PRO 75 - HB2 PRO 126 lone 1 81 - 1 - HB2 PRO 112 - HB2 PRO 426 lone 1 57 - 1 - HB2 PRO 112 - HB2 PRO 126 lone 1 57 - 1 - QB PRO 75 - HB VAL 388 lone 1 71 - 1 - QB GLN 105 - HB2 PRO 426 lone 1 65 - 1 - QB PRO 75 - HB VAL 88 lone 1 71 - 1 - QB GLN 105 - HB2 PRO 126 lone 1 65 - 1 - QB GLN 105 - HB VAL 388 lone 1 56 - 1 - QB GLN 105 - HB VAL 88 lone 1 56 - 1 - QG PRO 38 - HB2 PRO 126 lone 0 78 - 0 - QG PRO 38 - HB2 PRO 426 lone 0 78 - 0 - HG LEU 68 - HB VAL 388 lone 0 54 - 1 - HG LEU 68 - HB VAL 88 lone 0 54 - 1 - HB3 PRO 38 - HB VAL 388 lone 0 86 - 0 - HB3 PRO 38 - HB2 PRO 426 lone 0 96 - 0 - HB3 PRO 38 - HB VAL 88 lone 0 86 - 0 - HB3 PRO 38 - HB2 PRO 126 lone 0 96 - 0 - QG PRO 38 - HB VAL 388 lone 0 68 - 0 - QG PRO 38 - HB VAL 88 lone 0 68 - 0 - HG LEU 68 - HB2 PRO 426 lone 0 63 - 0 - HG LEU 68 - HB2 PRO 126 lone 0 63 - 0 - Peak 586 from c13no.peaks (3.82, 2.31, 32.16 ppm; 3.76 A): 2 out of 56 assignments used, quality = 1.00: * HD2 PRO 126 + HB2 PRO 126 OK 100 100 - 100 - 3.0=100 HD2 PRO 126 + HB2 PRO 426 OK 60 100 - 61 - 1066/2.2=7, ~4078=6, 582/2.3=5, 3.6/580=5...(27) HA ARG 66 - HB VAL 388 OK 36 68 - 53 - 2429/2.1=9, ~3162=7, ~2767=7, ~2425=6...(15) HA ARG 66 - HB VAL 88 OK 35 68 - 52 - 2429/2.1=9, ~3162=7, ~2767=7, ~2425=6...(15) HD3 PRO 112 - HB VAL 388 OK 28 80 - 35 - ~3149=10, ~3778=8, ~3788=6, ~3777=3...(11) HD3 PRO 112 - HB VAL 88 OK 27 80 - 34 - ~3149=10, ~3778=7, ~3788=6, ~3777=3...(11) QA GLY 128 - HB2 PRO 126 OK 22 90 - 24 - 7.1=15, 2.5/3152=4, 1066/2.2=2, 582/2.3=2...(6) HD3 PRO 58 - HB2 PRO 426 OK 16 99 - 16 - 2151/2.3=3, 1066/2.2=2, ~2148=1, 4077/1.8=1 HD3 PRO 58 - HB2 PRO 126 OK 16 99 - 16 - 2151/2.3=2, 1066/2.2=2, ~2148=1, 4077/1.8=1 HD2 PRO 126 - HB VAL 388 OK 15 94 - 16 - 3.6/580=2, 3.0/1061=1, ~676=1, 1.8/358=1...(7) HD2 PRO 126 - HB VAL 88 OK 15 94 - 16 - 3.6/580=1, 3.0/1061=1, ~676=1, 1.8/358=1...(7) HD2 PRO 97 - HB2 PRO 426 lone 7 100 - 7 - HD2 PRO 97 - HB2 PRO 126 lone 7 100 - 7 - HA GLU 113 - HB VAL 388 poor 7 64 - 11 - 3844/2.1=4, 3845/2.1=1, 3821/4.0=1, 3824/4.4=1 QA GLY 128 - HB2 PRO 426 lone 6 90 - 7 - 7.5/580=1, 582/2.3=1, 2.5/3152=1 HA GLU 113 - HB VAL 88 lone 6 64 - 10 - 3844/2.1=4, 3845/2.1=1, 3821/4.0=1, 3824/4.4=1 HD3 PRO 58 - HB VAL 388 lone 5 91 - 6 - HD3 PRO 58 - HB VAL 88 lone 5 91 - 6 - HA VAL 104 - HB2 PRO 426 lone 5 71 - 7 - 3587=1 HA VAL 104 - HB2 PRO 126 lone 5 71 - 7 - 3587=1 HD3 PRO 98 - HB2 PRO 426 lone 5 95 - 5 - HD2 PRO 97 - HB VAL 388 lone 4 93 - 5 - HD2 PRO 97 - HB VAL 88 lone 4 93 - 5 - HD3 PRO 98 - HB2 PRO 126 lone 4 95 - 5 - HD3 PRO 112 - HB2 PRO 426 lone 4 90 - 5 - HD3 PRO 112 - HB2 PRO 126 lone 4 90 - 4 - HA GLU 81 - HB2 PRO 426 lone 4 97 - 4 - HA GLU 81 - HB2 PRO 126 lone 3 97 - 3 - HA3 GLY 110 - HB2 PRO 126 lone 3 100 - 3 - HA3 GLY 110 - HB2 PRO 426 lone 3 100 - 3 - HD2 PRO 40 - HB2 PRO 426 lone 3 76 - 4 - HA3 GLY 110 - HB VAL 388 lone 3 93 - 3 - HA3 GLY 110 - HB VAL 88 lone 3 93 - 3 - HD2 PRO 40 - HB2 PRO 126 lone 3 76 - 4 - HA ARG 48 - HB2 PRO 426 lone 3 96 - 3 - HA ARG 48 - HB2 PRO 126 lone 3 96 - 3 - HA VAL 104 - HB VAL 88 lone 2 61 - 4 - HA VAL 104 - HB VAL 388 lone 2 61 - 4 - HA GLU 113 - HB2 PRO 126 lone 2 73 - 3 - HA GLU 113 - HB2 PRO 426 lone 2 73 - 3 - HD2 PRO 40 - HB VAL 388 lone 2 66 - 3 - HD2 PRO 40 - HB VAL 88 lone 2 66 - 3 - HA ARG 48 - HB VAL 388 lone 2 86 - 2 - HA ARG 48 - HB VAL 88 lone 2 86 - 2 - QA GLY 128 - HB VAL 388 lone 2 80 - 2 - QA GLY 128 - HB VAL 88 lone 2 80 - 2 - HD3 PRO 98 - HB VAL 388 lone 1 85 - 2 - HD3 PRO 98 - HB VAL 88 lone 1 85 - 2 - HA GLU 81 - HB VAL 388 lone 1 88 - 2 - HA GLU 81 - HB VAL 88 lone 1 88 - 2 - HA GLU 54 - HB2 PRO 426 lone 1 98 - 1 - HA GLU 54 - HB2 PRO 126 lone 1 98 - 1 - HA ARG 66 - HB2 PRO 426 lone 1 78 - 1 - HA ARG 66 - HB2 PRO 126 lone 1 78 - 1 - HA GLU 54 - HB VAL 388 lone 0 90 - 1 - HA GLU 54 - HB VAL 88 lone 0 90 - 1 - Peak 587 from c13no.peaks (3.97, 3.97, 45.56 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QA GLY 127 + QA GLY 127 OK 100 100 - 100 Peak 605 from c13no.peaks (1.09, 1.09, 24.72 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG1 VAL 119 + QG1 VAL 119 OK 100 100 - 100 Peak 606 from c13no.peaks (2.27, 1.09, 24.72 ppm; 2.93 A): 2 out of 26 assignments used, quality = 1.00: * HB VAL 119 + QG1 VAL 119 OK 100 100 - 100 - 2.1=100 HB VAL 119 + QG1 VAL 419 OK 62 100 - 62 - 549=13, 3.0/3958=9, 550/2.1=9, 4.0/1312=7...(17) HG2 PRO 58 - QG1 VAL 419 OK 31 98 - 32 - 2.3/2139=6, 2.3/2133=5, ~2140=3, ~2131=3...(11) HG2 PRO 58 - QG1 VAL 119 OK 31 98 - 31 - 2.3/2139=6, 2.3/2133=5, ~2140=3, ~2131=3...(11) HB2 PRO 38 - QG1 VAL 419 OK 19 100 - 19 - ~3962=5, 1518/2.1=3, 2.9/3959=2, ~3960=2...(6) HB2 PRO 38 - QG1 VAL 119 OK 18 100 - 18 - ~3962=5, 1518/2.1=3, 2.9/3959=2, ~3960=1 HG2 PRO 97 - QG1 VAL 419 OK 12 93 - 13 - 6.5/3949=2, 6.5/3951=2, ~1758=1 HG2 PRO 97 - QG1 VAL 119 OK 12 93 - 13 - 6.5/3949=2, 6.5/3951=2, ~1758=1 HB2 LEU 89 - QG1 VAL 419 lone 7 100 - 7 - HB2 LEU 89 - QG1 VAL 119 lone 7 100 - 7 - HG3 GLU 114 - QG1 VAL 119 lone 7 100 - 7 - 4.2/3881=1 HG3 GLU 114 - QG1 VAL 419 lone 6 100 - 7 - 4.2/3881=1 HG3 GLU 67 - QG1 VAL 419 lone 6 90 - 7 - 4.8/955=1 HG3 GLU 67 - QG1 VAL 119 lone 6 90 - 7 - 4.8/955=1 QG GLU 54 - QG1 VAL 119 lone 5 99 - 5 - QG GLU 54 - QG1 VAL 419 lone 5 99 - 5 - HG2 PRO 40 - QG1 VAL 419 lone 3 100 - 3 - HG2 PRO 40 - QG1 VAL 119 lone 3 100 - 3 - HG3 GLU 85 - QG1 VAL 419 lone 3 97 - 3 - HG3 GLU 85 - QG1 VAL 119 lone 3 97 - 3 - HB2 GLN 64 - QG1 VAL 419 lone 3 95 - 3 - HB2 GLN 64 - QG1 VAL 119 lone 3 95 - 3 - QB GLN 107 - QG1 VAL 119 lone 1 60 - 2 - QB GLN 107 - QG1 VAL 419 lone 1 60 - 2 - HG3 GLU 76 - QG1 VAL 119 lone 1 93 - 1 - HG3 GLU 76 - QG1 VAL 419 lone 1 93 - 1 - Peak 608 from c13no.peaks (0.98, 0.98, 21.81 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 VAL 119 + QG2 VAL 119 OK 100 100 - 100 Peak 614 from c13no.peaks (0.91, 0.91, 23.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 118 + QD2 LEU 118 OK 100 100 - 100 Peak 615 from c13no.peaks (0.93, 0.93, 26.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 118 + QD1 LEU 118 OK 100 100 - 100 Peak 616 from c13no.peaks (1.93, 1.93, 26.98 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 118 + HG LEU 118 OK 100 100 - 100 Peak 620 from c13no.peaks (0.87, 0.87, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QQG VAL 104 + QQG VAL 104 OK 100 100 - 100 Peak 621 from c13no.peaks (1.58, 1.58, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG12 ILE 100 + HG12 ILE 100 OK 100 100 - 100 Peak 622 from c13no.peaks (1.17, 1.17, 28.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG13 ILE 100 + HG13 ILE 100 OK 100 100 - 100 Peak 623 from c13no.peaks (0.90, 0.90, 19.22 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 ILE 100 + QG2 ILE 100 OK 100 100 - 100 Peak 624 from c13no.peaks (0.88, 0.88, 12.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 ILE 100 + QD1 ILE 100 OK 100 100 - 100 Peak 625 from c13no.peaks (1.81, 0.90, 19.22 ppm; 2.93 A): 2 out of 24 assignments used, quality = 1.00: * HB ILE 100 + QG2 ILE 100 OK 100 100 - 100 - 2.1=100 HB ILE 100 + QG2 ILE 400 OK 68 100 - 68 - 428=7, 3.0/1617=6, 430/3.2=6, 429/3.2=5...(38) HG2 ARG 103 - QG2 ILE 400 OK 23 87 - 26 - 2.5/3546=2, 1.8/3554=2, 3548/3.2=2, ~3549=2...(12) HG2 ARG 103 - QG2 ILE 100 OK 22 87 - 26 - 2.5/3546=2, 1.8/3554=2, 3548/3.2=2, ~3549=2...(10) HG3 PRO 112 - QG2 ILE 400 OK 20 99 - 20 - 3777=2, 2.3/3796=1, 1.8/3789=1, 2.3/3794=1 HG3 PRO 112 - QG2 ILE 100 OK 19 99 - 20 - 3777=2, 2.3/3796=1, 1.8/3789=1, 2.3/3794=1 HG2 ARG 123 - QG2 ILE 100 OK 14 99 - 14 - ~2729=3, 631/3.0=1, 2.5/4039=1 HG2 ARG 123 - QG2 ILE 400 OK 13 99 - 14 - ~2729=3, 2.5/4039=1, 631/3.2=1 HB3 ARG 74 - QG2 ILE 400 OK 10 89 - 12 - 2.5/1611=1 HB3 ARG 74 - QG2 ILE 100 poor 10 89 - 11 - 2.5/1611=1 HG LEU 87 - QG2 ILE 400 lone 10 99 - 10 - 7.4/1610=1, 3.0/1613=1, ~2724=1 HG LEU 87 - QG2 ILE 100 lone 10 99 - 10 - 7.4/1610=1, ~2724=1, 3.0/1613=1 HG LEU 86 - QG2 ILE 400 lone 7 98 - 7 - HB3 GLU 41 - QG2 ILE 400 lone 7 85 - 8 - HB3 GLU 41 - QG2 ILE 100 lone 7 85 - 8 - HG LEU 86 - QG2 ILE 100 lone 7 98 - 7 - HG LEU 84 - QG2 ILE 100 lone 4 100 - 4 - HG LEU 84 - QG2 ILE 400 lone 4 100 - 4 - HB3 ARG 124 - QG2 ILE 400 lone 3 90 - 4 - HB3 ARG 124 - QG2 ILE 100 lone 3 90 - 4 - HB3 GLU 53 - QG2 ILE 400 lone 2 73 - 3 - HB3 GLU 53 - QG2 ILE 100 lone 2 73 - 3 - HG2 GLN 91 - QG2 ILE 100 lone 1 76 - 2 - HG2 GLN 91 - QG2 ILE 400 lone 1 76 - 2 - Peak 627 from c13no.peaks (1.81, 1.58, 28.28 ppm; 3.25 A): 2 out of 24 assignments used, quality = 1.00: * HB ILE 100 + HG12 ILE 100 OK 100 100 - 100 - 2.9=100 HB ILE 100 + HG12 ILE 400 OK 80 100 - 80 - 429=13, 2.9/3466=10, 430/1.8=10, 3.0/3482=7...(37) HG2 ARG 103 - HG12 ILE 400 OK 17 87 - 20 - 3548/3.9=2, 631/2.1=2, ~2728=2, 629/1.8=2...(10) HG2 ARG 103 - HG12 ILE 100 OK 17 87 - 19 - 3548/3.9=2, 631/2.1=2, ~2728=2, 629/1.8=2...(10) HG2 ARG 123 - HG12 ILE 400 OK 16 99 - 17 - ~2729=5, 631/2.1=2, 629/1.8=1, ~4026=1 HG2 ARG 123 - HG12 ILE 100 OK 16 99 - 16 - ~2729=5, 631/2.1=2, 629/1.8=1, ~4026=1 HG3 PRO 112 - HG12 ILE 400 OK 16 99 - 16 - 3777/3.2=2, 631/2.1=1, 629/1.8=1, ~3480=1 HG3 PRO 112 - HG12 ILE 100 OK 15 99 - 16 - 3777/3.2=2, 631/2.1=1, 629/1.8=1, ~3480=1 HB3 ARG 74 - HG12 ILE 400 OK 14 89 - 15 - 2665=2, 1.8/2664=1, 3.0/1265=1, 629/1.8=1...(6) HB3 ARG 74 - HG12 ILE 100 OK 13 89 - 15 - 2665=2, 1.8/2664=1, 3.0/1265=1, 629/1.8=1 HG LEU 87 - HG12 ILE 400 OK 10 99 - 10 - ~2724=2, 3.0/3477=1 HG LEU 87 - HG12 ILE 100 OK 10 99 - 10 - ~2724=2, 3.0/3477=1 HB3 GLU 41 - HG12 ILE 400 poor 9 85 - 11 - 2665=1 HB3 GLU 41 - HG12 ILE 100 poor 9 85 - 11 - 2665=1 HG LEU 86 - HG12 ILE 400 lone 6 98 - 6 - HG LEU 86 - HG12 ILE 100 lone 6 98 - 6 - HG LEU 84 - HG12 ILE 100 lone 4 100 - 4 - ~2724=2 HG LEU 84 - HG12 ILE 400 lone 4 100 - 4 - ~2724=2 HB3 ARG 124 - HG12 ILE 400 lone 4 90 - 4 - HB3 ARG 124 - HG12 ILE 100 lone 4 90 - 4 - HB3 GLU 53 - HG12 ILE 400 lone 1 73 - 2 - HB3 GLU 53 - HG12 ILE 100 lone 1 73 - 2 - HG2 GLN 91 - HG12 ILE 100 lone 1 76 - 1 - HG2 GLN 91 - HG12 ILE 400 lone 1 76 - 1 - Peak 629 from c13no.peaks (1.81, 1.17, 28.28 ppm; 3.48 A): 2 out of 24 assignments used, quality = 1.00: * HB ILE 100 + HG13 ILE 100 OK 100 100 - 100 - 2.9=100 HB ILE 100 + HG13 ILE 400 OK 85 100 - 85 - 430=14, 2.9/3466=11, 429/1.8=11, 3.2/2723=10...(38) HG2 ARG 103 - HG13 ILE 400 OK 20 87 - 24 - 3548/3.9=2, 631/2.1=2, 2.5/3478=2, ~2728=2...(13) HG2 ARG 103 - HG13 ILE 100 OK 20 87 - 23 - 3548/3.9=2, 631/2.1=2, 2.5/3478=2, ~2728=2...(12) HG2 ARG 123 - HG13 ILE 400 OK 18 99 - 18 - ~2729=6, 631/2.1=2, 627/1.8=2, ~4026=2...(6) HG2 ARG 123 - HG13 ILE 100 OK 17 99 - 18 - ~2729=6, 631/2.1=2, 627/1.8=2, ~4026=1...(6) HG3 PRO 112 - HG13 ILE 400 OK 17 99 - 18 - 3777/3.2=2, 2.3/3480=2, 627/1.8=2, 631/2.1=2 HG3 PRO 112 - HG13 ILE 100 OK 17 99 - 17 - 3777/3.2=2, 2.3/3480=2, 627/1.8=2, 631/2.1=2 HB3 ARG 74 - HG13 ILE 400 OK 14 89 - 15 - 2665/1.8=2, 2.5/3473=2, 631/2.1=1, ~2664=1 HB3 ARG 74 - HG13 ILE 100 OK 13 89 - 15 - 2665/1.8=2, 2.5/3473=2, 631/2.1=1, ~2664=1 HG LEU 87 - HG13 ILE 400 OK 11 99 - 11 - ~2724=3, 3.0/3475=1, 627/1.8=1, 631/2.1=1 HG LEU 87 - HG13 ILE 100 OK 11 99 - 11 - ~2724=3, 3.0/3475=1, 627/1.8=1 HB3 GLU 41 - HG13 ILE 400 poor 10 85 - 11 - 2665/1.8=1, 3.0/3475=1 HB3 GLU 41 - HG13 ILE 100 poor 10 85 - 11 - 2665/1.8=1, 3.0/3475=1 HG LEU 86 - HG13 ILE 400 lone 7 98 - 7 - HG LEU 86 - HG13 ILE 100 lone 7 98 - 7 - HG LEU 84 - HG13 ILE 400 lone 5 100 - 5 - ~2724=2 HG LEU 84 - HG13 ILE 100 lone 5 100 - 5 - ~2724=2 HB3 ARG 124 - HG13 ILE 400 lone 4 90 - 4 - HB3 ARG 124 - HG13 ILE 100 lone 4 90 - 4 - HB3 GLU 53 - HG13 ILE 400 lone 2 73 - 2 - HB3 GLU 53 - HG13 ILE 100 lone 1 73 - 2 - HG2 GLN 91 - HG13 ILE 400 lone 1 76 - 1 - HG2 GLN 91 - HG13 ILE 100 lone 1 76 - 1 - Peak 631 from c13no.peaks (1.81, 0.88, 12.75 ppm; 3.14 A): 2 out of 24 assignments used, quality = 0.99: * HB ILE 100 + QD1 ILE 100 OK 95 100 - 95 - 3.2=92, 3.0/2732=8, ~2734=4, ~424=4...(15) HB ILE 100 + QD1 ILE 400 OK 75 100 - 75 - 2.9/2723=9, 430/2.1=9, 429/2.1=8, 431=8...(36) HG2 ARG 123 - QD1 ILE 400 OK 23 99 - 23 - 2.5/2729=8, 2.5/4039=2, 4038=2, 3.9/3484=2...(7) HG2 ARG 123 - QD1 ILE 100 OK 23 99 - 23 - 2.5/2729=8, 2.5/4039=2, 4038=2, 3.9/3484=2...(7) HG2 ARG 103 - QD1 ILE 400 OK 22 87 - 26 - 2.5/2728=3, 4038=2, 3.0/3543=2, 3548/4.1=2...(12) HG2 ARG 103 - QD1 ILE 100 OK 22 87 - 25 - 2.5/2728=3, 4038=2, 3.0/3543=2, 3548/4.2=2...(12) HG3 PRO 112 - QD1 ILE 400 OK 18 99 - 18 - 3777/3.2=2, 627/2.1=1, 2.3/2731=1, 629/2.1=1 HG3 PRO 112 - QD1 ILE 100 OK 17 99 - 18 - 3777/3.0=2, 627/2.1=1, 2.3/2731=1, 629/2.1=1 HB3 ARG 74 - QD1 ILE 400 OK 13 89 - 14 - 2.5/2722=2, 2665/2.1=1 HB3 ARG 74 - QD1 ILE 100 OK 12 89 - 14 - 2.5/2722=2, 2665/2.1=1 HG LEU 87 - QD1 ILE 400 OK 11 99 - 11 - 2.1/2724=5 HG LEU 87 - QD1 ILE 100 OK 11 99 - 11 - 2.1/2724=5 HG LEU 86 - QD1 ILE 400 lone 8 98 - 8 - HG LEU 86 - QD1 ILE 100 lone 8 98 - 8 - HB3 GLU 41 - QD1 ILE 400 lone 8 85 - 9 - 1.8/2725=1 HB3 GLU 41 - QD1 ILE 100 lone 8 85 - 9 - 1.8/2725=1 HB3 ARG 124 - QD1 ILE 400 lone 7 90 - 8 - 7.2/2729=2 HB3 ARG 124 - QD1 ILE 100 lone 7 90 - 8 - 7.2/2729=2 HG LEU 84 - QD1 ILE 100 lone 6 100 - 6 - 2.1/2724=3 HG LEU 84 - QD1 ILE 400 lone 6 100 - 6 - 2.1/2724=3 HB3 GLU 53 - QD1 ILE 400 lone 4 73 - 6 - 6.6/3486=3, 8.4/3485=1 HB3 GLU 53 - QD1 ILE 100 lone 4 73 - 6 - 6.6/3486=3, 8.4/3485=1 HG2 GLN 91 - QD1 ILE 400 lone 1 76 - 2 - HG2 GLN 91 - QD1 ILE 100 lone 1 76 - 2 - Peak 635 from c13no.peaks (0.91, 3.72, 67.96 ppm; 3.51 A): 2 out of 22 assignments used, quality = 1.00: * QG1 VAL 88 + HA VAL 88 OK 100 100 - 100 - 3.2=100 QG1 VAL 88 + HA VAL 388 OK 79 100 - 79 - 677=16, 2.1/676=14, 2768/3.0=11, 3136/3.2=9...(31) QD2 LEU 86 - HA VAL 388 OK 31 89 - 35 - 4.7/376=6, 4.5/3153=3, 1122/3.0=3, 3052/3.0=3...(17) QD2 LEU 86 - HA VAL 88 OK 29 89 - 33 - 8.6=7, 4.7/376=6, 1122/3.0=3, 4.5/3153=3...(12) QG2 ILE 100 - HA VAL 388 OK 26 99 - 26 - 1610/3.2=10, 1613/3.0=3, 1677/3.6=2, 1610/676=2...(6) QG2 ILE 100 - HA VAL 88 OK 25 99 - 25 - 1610/3.2=10, 1613/3.0=3, 1677/3.6=2, 1610/676=2...(6) QG1 VAL 77 - HA VAL 388 OK 12 100 - 12 - 677=2, 3136/3.2=1, 2768/3.0=1, ~2777=1 QG1 VAL 77 - HA VAL 88 OK 12 100 - 12 - 677=2, 3136/3.2=1, 2768/3.0=1, ~2777=1 QD1 ILE 100 - HA VAL 388 OK 10 65 - 16 - ~1610=3, ~3477=1, ~3144=1, ~3475=1 QD1 ILE 100 - HA VAL 88 OK 10 65 - 16 - ~1610=3, ~3477=1, ~3144=1, ~3475=1 QG2 VAL 77 - HA VAL 388 poor 9 81 - 12 - 2777/3.0=2, 2.1/677=2 QG2 VAL 77 - HA VAL 88 poor 9 81 - 11 - 2777/3.0=2, 2.1/677=2 HB3 LEU 96 - HA VAL 388 lone 7 95 - 7 - HB3 LEU 96 - HA VAL 88 lone 7 95 - 7 - QD2 LEU 118 - HA VAL 388 lone 7 99 - 7 - QD2 LEU 118 - HA VAL 88 lone 6 99 - 6 - QD1 LEU 118 - HA VAL 388 lone 4 71 - 6 - QD1 LEU 118 - HA VAL 88 lone 4 71 - 5 - QD1 LEU 93 - HA VAL 388 lone 3 63 - 5 - 7.5/3158=2 QD1 LEU 93 - HA VAL 88 lone 3 63 - 5 - 7.5/3158=3 ?HB3 LEU 73 - HA VAL 388 lone 3 100 - 3 - ?HB3 LEU 73 - HA VAL 88 lone 3 100 - 3 - 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): 2 out of 4 assignments used, quality = 1.00: * HB3 HIS 51 + HA HIS 51 OK 100 100 - 100 - 3.0=100 HB3 HIS 51 + HA HIS 351 OK 93 100 - 93 - 1.8/87=20, 2039=20, 2054/3.6=16, 4.0/144=16...(25) HB3 CYS 49 - HA HIS 351 OK 35 98 - 36 - 2004/6.4=7, 73/7.8=6, 784/3.0=6, 8.2/144=6...(9) HB3 CYS 49 - HA HIS 51 OK 23 98 - 23 - 784/3.0=6, 774/6.5=5, 257/6.4=4, ~72=3...(7) Peak 655 from c13no.peaks (2.38, 2.38, 34.43 ppm; diagonal): 1 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): 2 out of 4 assignments used, quality = 0.99: * HA GLN 101 + HG2 GLN 101 OK 93 100 - 93 - 3.9=75, 4089/1.8=18, 3.0/437=14, 475/3.4=9...(34) HA GLN 101 + HG2 GLN 401 OK 84 100 - 84 - 4089/1.8=16, 434=15, 3516/3.0=10, 435/3.0=10...(40) HA GLN 101 - QG GLN 405 OK 18 71 - 25 - 516/4.4=4, 3597/5.1=4, 3525/4.4=2, 3526/6.9=2...(10) HA GLN 101 - QG GLN 105 OK 17 71 - 24 - 516/4.2=4, 3597/5.4=3, 3525/4.3=2, 3526/7.3=2...(11) 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): 2 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): 2 out of 12 assignments used, quality = 1.00: * HA VAL 77 + QG2 VAL 77 OK 100 100 - 100 - 3.2=100 HA VAL 77 + QG2 VAL 377 OK 65 100 - 65 - 263/2.1=10, 265=9, 3.0/1737=9, 3.0/1732=7...(29) HA SER 79 - QG2 VAL 77 OK 23 83 - 28 - 7.9=7, 2.9/2766=4, 5.8/1738=3, 266/2.1=2...(11) HA SER 79 - QG2 VAL 377 OK 19 83 - 23 - 2.9/2766=4, 266/2.1=2, 5.8/1738=2, 8.7/1732=2...(10) HB2 SER 79 - QG2 VAL 77 OK 17 83 - 20 - 8.3=6, 4.0/2766=4, 1.8/1735=2, 8.8/265=2...(8) HB2 SER 79 - QG2 VAL 377 OK 12 83 - 15 - 4.0/2766=3, 1.8/1735=2, 266/2.1=2, 8.8/265=1...(6) HA PHE 47 - QG2 VAL 377 lone 7 100 - 7 - 3.6/1739=2, 3.0/1734=2 HA PHE 47 - QG2 VAL 77 lone 7 100 - 7 - 3.6/1739=2, 3.0/1734=2 HA PRO 126 - QG2 VAL 377 lone 3 96 - 3 - HA PRO 126 - QG2 VAL 77 lone 3 96 - 3 - HA2 GLY 57 - QG2 VAL 377 lone 3 100 - 3 - HA2 GLY 57 - QG2 VAL 77 lone 3 100 - 3 - Peak 672 from c13no.peaks (4.42, 0.90, 21.81 ppm; 2.98 A): 2 out of 24 assignments used, quality = 0.94: * HA VAL 77 + QG1 VAL 77 OK 88 100 - 88 - 3.2=81, 265/2.1=8, 3.0/2763=6, ~1016=4...(11) HA VAL 77 + QG1 VAL 377 OK 55 100 - 55 - 263/2.1=9, 264=8, 670/2.1=7, 302/4.0=5...(22) HA SER 79 - QG1 VAL 77 OK 18 83 - 22 - 7.9=5, 2.9/2765=3, 670/2.1=2, ~2766=2...(9) HA SER 79 - QG1 VAL 377 OK 14 83 - 17 - ~2766=2, 2.9/2765=2, 266/2.1=2, 670/2.1=2...(8) HB2 SER 79 - QG1 VAL 77 poor 10 83 - 12 - 4.0/2765=2, 8.8/264=2, 670/2.1=2, ~1735=1 HA PRO 126 - QG1 VAL 388 lone 9 95 - 9 - 580/2.1=1, 2.3/3689=1, 2.3/3143=1 HA PRO 126 - QG1 VAL 88 lone 9 95 - 9 - 580/2.1=1, 2.3/3689=1, 2.3/3143=1 HB2 SER 79 - QG1 VAL 377 poor 8 83 - 10 - 4.0/2765=2, 266/2.1=1, ~1735=1, 670/2.1=1 HA VAL 77 - QG1 VAL 388 lone 7 100 - 7 - 264=1 HA VAL 77 - QG1 VAL 88 lone 6 100 - 6 - 264=1 HA PHE 47 - QG1 VAL 388 lone 6 100 - 6 - 3.7/2761=4 HA PHE 47 - QG1 VAL 88 lone 6 100 - 6 - 3.7/2761=4 HA PHE 47 - QG1 VAL 377 lone 5 100 - 5 - HA PHE 47 - QG1 VAL 77 lone 5 100 - 5 - HA SER 79 - QG1 VAL 388 lone 3 82 - 4 - HA SER 79 - QG1 VAL 88 lone 3 82 - 4 - HA PRO 126 - QG1 VAL 377 lone 3 96 - 3 - HA PRO 126 - QG1 VAL 77 lone 3 96 - 3 - HA2 GLY 57 - QG1 VAL 377 lone 2 100 - 2 - HA2 GLY 57 - QG1 VAL 77 lone 2 100 - 2 - HB2 SER 79 - QG1 VAL 388 lone 1 82 - 2 - HB2 SER 79 - QG1 VAL 88 lone 1 82 - 2 - HA2 GLY 57 - QG1 VAL 388 lone 1 100 - 1 - HA2 GLY 57 - QG1 VAL 88 lone 1 100 - 1 - Peak 676 from c13no.peaks (3.72, 1.11, 24.39 ppm; 3.16 A): 2 out of 6 assignments used, quality = 0.99: * HA VAL 88 + QG2 VAL 88 OK 98 100 - 98 - 3.2=96, 3.0/3161=12, 3.6/1138=6, ~3167=5...(16) HA VAL 88 + QG2 VAL 388 OK 73 100 - 74 - 357=15, 3.0/3161=11, 677/2.1=9, 3.2/3136=7...(34) HD3 PRO 126 - QG2 VAL 388 lone 9 93 - 10 - 3.0/360=2, 677/2.1=1 HD3 PRO 126 - QG2 VAL 88 lone 9 93 - 10 - 3.0/360=2, 677/2.1=1 HD3 PRO 40 - QG2 VAL 388 lone 2 81 - 3 - HD3 PRO 40 - QG2 VAL 88 lone 2 81 - 2 - Peak 677 from c13no.peaks (3.72, 0.91, 21.81 ppm; 3.35 A): 2 out of 12 assignments used, quality = 1.00: * HA VAL 88 + QG1 VAL 88 OK 100 100 - 100 - 3.2=100 HA VAL 88 + QG1 VAL 388 OK 73 100 - 74 - 676/2.1=13, 3.0/2768=10, 635=9, 3.2/3136=8...(30) HD3 PRO 126 - QG1 VAL 388 OK 11 93 - 12 - 676/2.1=2, 3.0/3689=1, 3.0/3143=1, 358/2.1=1 HD3 PRO 126 - QG1 VAL 88 OK 11 93 - 12 - 676/2.1=2, 3.0/3689=1, 3.0/3143=1, 358/2.1=1 HA VAL 88 - QG1 VAL 377 OK 11 100 - 11 - 635=1, 3.2/3136=1, 3.0/2768=1 HA VAL 88 - QG1 VAL 77 OK 11 100 - 11 - 635=1, 3.2/3136=1, 3.0/2768=1 HD3 PRO 126 - QG1 VAL 377 lone 3 93 - 3 - HD3 PRO 126 - QG1 VAL 77 lone 3 93 - 3 - HD3 PRO 40 - QG1 VAL 388 lone 2 81 - 3 - HD3 PRO 40 - QG1 VAL 88 lone 2 81 - 3 - HD3 PRO 40 - QG1 VAL 77 lone 1 80 - 1 - HD3 PRO 40 - QG1 VAL 377 lone 1 80 - 1 - Peak 681 from c13no.peaks (3.80, 0.87, 22.46 ppm; 3.06 A): 2 out of 22 assignments used, quality = 1.00: * HA VAL 104 + QQG VAL 104 OK 100 100 - 100 - 2.3=100 HA VAL 104 + QQG VAL 404 OK 54 100 - 55 - 452=9, 3.0/3582=6, 3.6/3581=4, 454/1.9=4...(30) HD2 PRO 97 - QQG VAL 404 OK 15 81 - 19 - 5.3/3592=4, 5.3/3591=4, 2.3/3595=2, 4.8/3579=1 HD2 PRO 97 - QQG VAL 104 OK 15 81 - 19 - 5.3/3592=4, 5.3/3591=3, 2.3/3595=2, 4.8/3579=1...(6) HA2 GLY 94 - QQG VAL 404 lone 7 98 - 7 - 8.5/3591=2, 8.5/3592=1 HA2 GLY 94 - QQG VAL 104 lone 6 98 - 7 - 8.5/3591=2, 8.5/3592=1 HD3 PRO 112 - QQG VAL 404 lone 6 98 - 6 - HD3 PRO 112 - QQG VAL 104 lone 6 98 - 6 - HD3 PRO 58 - QQG VAL 404 lone 5 87 - 6 - HD3 PRO 58 - QQG VAL 104 lone 5 87 - 5 - HA GLU 113 - QQG VAL 404 lone 4 100 - 4 - HA GLU 113 - QQG VAL 104 lone 4 100 - 4 - HA3 GLY 110 - QQG VAL 104 lone 3 78 - 4 - HA3 GLY 110 - QQG VAL 404 lone 3 78 - 4 - HD2 PRO 126 - QQG VAL 404 lone 3 71 - 4 - HD2 PRO 126 - QQG VAL 104 lone 3 71 - 4 - HA ARG 66 - QQG VAL 404 lone 2 100 - 2 - HA ARG 66 - QQG VAL 104 lone 2 100 - 2 - HA LEU 62 - QQG VAL 404 lone 2 90 - 2 - HA LEU 62 - QQG VAL 104 lone 1 90 - 1 - HA LYS 80 - QQG VAL 404 lone 1 99 - 1 - HA LYS 80 - QQG VAL 104 lone 1 99 - 1 - 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 48 assignments used, quality = 1.00: * HA PHE 92 + HB3 PHE 92 OK 100 100 - 100 - 3.0=100 HA PHE 92 + HB3 PHE 392 OK 73 100 - 73 - 3.0/3247=12, 384/1.8=12, 3243/4.0=11, ~3250=9...(22) HA GLN 91 - HB3 PHE 92 OK 40 76 - 52 - 6.3=28, ~1158=7, 427/4.0=6, 385/1.8=4...(12) HA ARG 46 - HB3 PHE 47 OK 36 60 - 60 - 5.9=35, 3.6/675=11, 3.0/662=8, ~658=5...(13) HA GLN 91 - HB3 PHE 392 OK 34 76 - 45 - 3.6/3247=10, ~1158=6, 385/1.8=4, 108/2.5=4...(17) HA ARG 46 - HB3 PHE 347 OK 30 60 - 50 - 3.6/675=8, 3.0/662=7, 672/4.0=5, ~658=5...(19) HA ARG 46 - HB3 PHE 392 OK 18 96 - 19 - 3.0/662=3, 3.6/675=2, 385/1.8=1, 108/2.5=1 HA ARG 46 - HB3 PHE 92 OK 18 96 - 18 - 3.0/662=3, 3.6/675=2, 108/2.4=1, 385/1.8=1 HA PRO 112 - HB3 PHE 392 OK 11 95 - 12 - 108/2.5=2, ~144=1, 385/1.8=1 HA PRO 112 - HB3 PHE 92 OK 11 95 - 11 - 108/2.4=2, ~144=1, 385/1.8=1 HD2 PRO 75 - HB3 PHE 392 lone 9 99 - 9 - 7.9/3237=1 HD2 PRO 75 - HB3 PHE 92 lone 8 99 - 8 - HA PHE 92 - HB3 PHE 347 poor 8 67 - 12 - 672/4.0=1 HA PHE 92 - HB3 PHE 47 poor 8 67 - 11 - 672/4.0=1 HA ILE 100 - HB3 PHE 392 lone 7 87 - 8 - ~1673=2 HA ILE 100 - HB3 PHE 92 lone 6 87 - 7 - ~1673=2 HA GLN 71 - HB3 PHE 392 lone 6 93 - 6 - HA GLN 71 - HB3 PHE 92 lone 6 93 - 6 - HB3 SER 79 - HB3 PHE 392 lone 5 100 - 5 - HA GLN 105 - HB3 PHE 392 lone 5 85 - 6 - HB3 SER 79 - HB3 PHE 92 lone 5 100 - 5 - HA GLN 105 - HB3 PHE 92 lone 5 85 - 6 - QA GLY 121 - HB3 PHE 392 lone 4 90 - 5 - QA GLY 121 - HB3 PHE 92 lone 4 90 - 5 - HD2 PRO 75 - HB3 PHE 347 lone 4 64 - 5 - 2706/4.7=2 HD2 PRO 75 - HB3 PHE 47 lone 3 64 - 5 - 2706/4.6=2 QA GLY 121 - HB3 PHE 347 lone 3 54 - 6 - ~97=2, 3982/4.0=1 QA GLY 121 - HB3 PHE 47 lone 3 54 - 5 - ~97=2, 3982/4.0=1 HB3 SER 79 - HB3 PHE 347 lone 3 66 - 4 - HB3 SER 79 - HB3 PHE 47 lone 3 66 - 4 - HA GLN 71 - HB3 PHE 347 lone 2 57 - 4 - 2631/4.4=1 HA GLN 71 - HB3 PHE 47 lone 2 57 - 4 - 2631/4.4=1 HB3 SER 111 - HB3 PHE 392 lone 2 100 - 2 - HB3 SER 111 - HB3 PHE 92 lone 2 100 - 2 - HA PRO 112 - HB3 PHE 347 lone 2 58 - 3 - HA PRO 112 - HB3 PHE 47 lone 2 58 - 3 - HA GLN 91 - HB3 PHE 47 lone 2 43 - 4 - 87/5.8=1 HA ILE 100 - HB3 PHE 347 lone 2 51 - 3 - HA GLN 91 - HB3 PHE 347 lone 2 43 - 4 - 87/5.8=1 HA ILE 100 - HB3 PHE 47 lone 2 51 - 3 - HB3 SER 111 - HB3 PHE 347 lone 1 67 - 2 - HB3 SER 111 - HB3 PHE 47 lone 1 67 - 2 - HA GLN 105 - HB3 PHE 347 lone 1 50 - 3 - QA GLY 127 - HB3 PHE 392 lone 1 71 - 2 - HA GLN 105 - HB3 PHE 47 lone 1 50 - 2 - QA GLY 127 - HB3 PHE 92 lone 1 71 - 2 - QA GLY 127 - HB3 PHE 347 lone 0 40 - 1 - QA GLY 127 - HB3 PHE 47 lone 0 40 - 1 - 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): 2 out of 4 assignments used, quality = 1.00: * HA MET 83 + HG3 MET 83 OK 100 100 - 100 - 4.1=100 HA MET 83 + HG3 MET 383 OK 91 100 - 91 - 2971=16, 692/1.8=15, 1640/3.3=14, 700/3.0=14...(30) HD2 PRO 109 - HG3 MET 383 OK 24 100 - 24 - 692/1.8=4, 1640/3.3=4, 312/3.0=3, 696/3.0=3...(6) HD2 PRO 109 - HG3 MET 83 OK 23 100 - 23 - 692/1.8=4, 1640/3.3=4, 312/3.0=3, 696/3.0=3...(6) Peak 692 from c13no.peaks (3.66, 2.60, 31.51 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 83 + HG2 MET 83 OK 100 100 - 100 - 4.1=100 HA MET 83 + HG2 MET 383 OK 91 100 - 91 - 311=17, 2.9/1068=15, 3.0/2943=15, 691/1.8=15...(30) HD2 PRO 109 - HG2 MET 383 OK 25 100 - 24 - 691/1.8=4, 1640/3.3=4, 312/3.0=3, 696/3.0=3...(7) HD2 PRO 109 - HG2 MET 83 OK 24 100 - 23 - 691/1.8=4, 1640/3.3=4, 312/3.0=3, 696/3.0=3...(7) Peak 696 from c13no.peaks (3.66, 1.66, 33.87 ppm; 3.95 A): 2 out of 4 assignments used, quality = 1.00: * HA MET 83 + HB3 MET 83 OK 100 100 - 100 - 3.0=100 HA MET 83 + HB3 MET 383 OK 91 100 - 91 - 700=19, 310/1.8=14, 3.0/2965=13, 2971/3.0=10...(35) HD2 PRO 109 - HB3 MET 383 OK 21 100 - 21 - 312/1.8=4, 692/3.0=3, 691/3.0=3, 1640/4.3=3...(6) HD2 PRO 109 - HB3 MET 83 OK 20 100 - 20 - 312/1.8=3, 692/3.0=3, 691/3.0=3, 1640/4.2=3...(6) 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): 2 out of 12 assignments used, quality = 1.00: * HB3 MET 83 + HA MET 83 OK 100 100 - 100 - 3.0=100 HB3 MET 83 + HA MET 383 OK 85 100 - 85 - 696=14, 1.8/310=11, 2957/3.0=11, 3.0/2971=9...(36) HB3 LEU 87 - HA MET 383 OK 11 68 - 16 - 6.8/382=2, 6.5/3062=2, ~2960=1, 6.5/2975=1...(8) HB3 LEU 87 - HA MET 83 OK 11 68 - 16 - 6.8/382=2, 6.5/3062=2, ~2960=1, 6.5/2975=1...(8) QG ARG 124 - HA MET 383 lone 6 90 - 6 - 4.5/2979=2 QG ARG 124 - HA MET 83 lone 5 90 - 6 - 4.5/2979=2 QG ARG 46 - HA MET 383 lone 3 89 - 3 - 6.9/2974=1 QG ARG 46 - HA MET 83 lone 3 89 - 3 - 6.9/2974=1 QB GLN 91 - HA MET 383 lone 2 81 - 2 - QB GLN 91 - HA MET 83 lone 2 81 - 2 - ?HB3 LEU 73 - HA MET 83 lone 0 39 - 0 - ?HB3 LEU 73 - HA MET 383 lone 0 39 - 0 - Peak 701 from c13no.peaks (1.28, 1.28, 22.46 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QG2 THR 56 + QG2 THR 56 OK 100 100 - 100 Peak 704 from c13no.peaks (4.25, 1.28, 22.46 ppm; 2.84 A): 4 out of 10 assignments used, quality = 0.95: * HA THR 56 + QG2 THR 56 OK 83 100 - 83 - 3.2=70, 110/2.1=14, 3.0/818=8, 3.6/827=7...(12) HA THR 56 + QG2 THR 356 OK 46 100 - 46 - 111=12, 110/2.1=6, 3.0/114=5, 3.0/818=5...(15) HA GLU 53 + QG2 THR 56 OK 28 83 - 34 - 3.3/2078=5, 3.0/2081=5, 3.0/2082=4, 112/2.1=4...(12) HA GLU 53 + QG2 THR 356 OK 28 83 - 34 - 3.3/2078=5, 3.0/2081=5, 3.0/2082=4, 112/2.1=4...(12) HA ALA 55 - QG2 THR 56 OK 26 68 - 38 - 5.8=12, 3.6/818=7, 5.4/111=4, 3.0/812=4...(11) HA ALA 55 - QG2 THR 356 OK 20 68 - 30 - 3.6/818=4, 3.0/812=3, 2114=3, ~2106=3...(14) HA ALA 117 - QG2 THR 356 lone 3 96 - 3 - HA ALA 117 - QG2 THR 56 lone 3 96 - 3 - HA2 GLY 110 - QG2 THR 356 lone 1 65 - 1 - HA2 GLY 110 - QG2 THR 56 lone 1 65 - 1 - 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): 2 out of 24 assignments used, quality = 1.00: HA LYS 80 + HE2 LYS 380 OK 94 100 - 94 - 731/1.8=18, 2.9/2893=14, 285=13, ~1037=12...(32) * HA LYS 80 + HE2 LYS 80 OK 92 100 - 92 - 5.9=51, 731/1.8=18, 2.9/2893=13, 3.9/2870=13...(23) HA ARG 66 - HE2 LYS 380 OK 28 97 - 29 - 184=4, 2.5/2868=3, 3.0/940=3, 741/2.5=2...(12) HA ARG 66 - HE2 LYS 80 OK 27 97 - 28 - 184=3, 2.5/2868=3, 3.0/940=2, 741/2.5=2...(12) HA GLU 113 - HE2 LYS 380 OK 13 99 - 13 - 3825/7.0=1, 741/2.5=1, 744/1.8=1, 5.2/2874=1 HA LEU 62 - HE2 LYS 380 OK 13 98 - 13 - 4.0/2277=1, 741/2.5=1, 4.0/2268=1 HA LEU 62 - HE2 LYS 80 OK 12 98 - 12 - 4.0/2277=1, 741/2.5=1, 4.0/2268=1 HA LEU 45 - HE2 LYS 380 OK 12 65 - 19 - 3.7/2870=3, 4.0/3185=2, 3.0/2869=2, 741/2.5=1...(8) HA GLU 113 - HE2 LYS 80 OK 12 99 - 12 - 741/2.5=1 HA LEU 45 - HE2 LYS 80 OK 12 65 - 18 - 3.7/2870=3, 4.0/3185=2, 3.0/2869=2, 741/2.5=1...(9) HD3 PRO 112 - HE2 LYS 380 lone 9 90 - 9 - 3.0/2874=2, ~2873=1, ~2879=1 HD3 PRO 112 - HE2 LYS 80 lone 8 90 - 9 - 3.0/2874=1, ~2873=1, ~2879=1 HA LEU 84 - HE2 LYS 380 poor 8 65 - 12 - 6.3/1067=2, 2.5/2869=1 HA LEU 84 - HE2 LYS 80 poor 8 65 - 12 - 6.3/1067=2, 2.5/2869=1 HD2 PRO 97 - HE2 LYS 380 poor 7 63 - 12 - ~2879=2, ~2873=2, 2.3/2874=2 HD2 PRO 97 - HE2 LYS 80 poor 7 63 - 11 - ~2879=2, ~2873=2, 2.3/2874=2 HA2 GLY 94 - HE2 LYS 380 lone 6 100 - 6 - HA2 GLY 94 - HE2 LYS 80 lone 6 100 - 6 - HA3 GLY 110 - HE2 LYS 380 lone 5 60 - 9 - 6.0/2874=2, 5.1/2868=2, 5.3/2877=1 HA3 GLY 110 - HE2 LYS 80 lone 5 60 - 8 - 6.0/2874=2, 5.1/2868=2, 5.3/2877=1 HA VAL 104 - HE2 LYS 380 lone 3 99 - 3 - HA VAL 104 - HE2 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HE2 LYS 380 lone 2 71 - 3 - HD3 PRO 58 - HE2 LYS 80 lone 2 71 - 3 - Peak 729 from c13no.peaks (1.50, 3.79, 61.68 ppm; 3.85 A): 2 out of 12 assignments used, quality = 1.00: * HB3 LYS 80 + HA LYS 80 OK 100 100 - 100 - 3.0=100 HB3 LYS 80 + HA LYS 380 OK 89 100 - 89 - 1.8/282=12, 2886/3.0=11, 3.0/730=10, 739=9...(41) HG3 ARG 78 - HA LYS 380 OK 28 85 - 33 - 2833/5.7=4, 7.7/2901=3, 2886/3.0=3, 2787/7.9=2...(20) HG3 ARG 78 - HA LYS 80 OK 22 85 - 25 - 2833/6.4=4, 2886/3.0=2, 3.0/285=2, 1.8/284=2...(14) HB2 ARG 44 - HA LYS 380 lone 10 100 - 10 - 2886/3.0=1 HB2 ARG 44 - HA LYS 80 lone 9 100 - 9 - 2886/3.0=1 HB3 LEU 68 - HA LYS 380 lone 6 89 - 7 - 2525/5.7=1 HB3 LEU 68 - HA LYS 80 lone 5 89 - 6 - QB ALA 117 - HA LYS 380 lone 3 73 - 4 - QB ALA 117 - HA LYS 80 lone 3 73 - 4 - ?HB3 LEU 73 - HA LYS 380 lone 1 63 - 1 - ?HB3 LEU 73 - HA LYS 80 lone 1 63 - 1 - Peak 730 from c13no.peaks (1.17, 3.79, 61.68 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.99: * HG3 LYS 80 + HA LYS 80 OK 93 100 - 93 - 3.9=87, 1.8/283=13, 3.9/731=8, 2.5/284=7...(10) HG3 LYS 80 + HA LYS 380 OK 84 100 - 84 - 1.8/283=11, 2884/3.0=10, 3.0/282=9, 3.0/729=9...(31) ?HB3 LEU 73 - HA LYS 380 OK 24 97 - 25 - 2848/3.0=4, 2859/3.0=4, 1041/2.9=3, 1047/3.6=3...(8) ?HB3 LEU 73 - HA LYS 80 OK 22 97 - 23 - 2848/3.0=4, 2859/3.0=4, 1041/2.9=3, 1047/3.6=3...(8) HG13 ILE 100 - HA LYS 380 OK 15 100 - 14 - 3480=2, 2859/3.0=2, 2848/3.0=2, 1041/2.9=1...(7) HG13 ILE 100 - HA LYS 80 OK 14 100 - 13 - 3480=2, 2859/3.0=2, 2848/3.0=2, 2885/3.9=1...(7) Peak 731 from c13no.peaks (2.98, 3.79, 61.68 ppm; 4.85 A): 2 out of 4 assignments used, quality = 0.99: HE3 LYS 80 + HA LYS 380 OK 94 100 - 94 - 1037/2.9=17, 2881/4.2=15, 2858/3.0=14, 2864/3.0=12...(30) * HE3 LYS 80 + HA LYS 80 OK 91 100 - 91 - 5.9=55, 1037/2.9=16, 2863/3.9=14, 3.9/730=13...(24) HB2 HIS 51 - HA LYS 380 lone 5 76 - 6 - ~2045=1, 2855/4.1=1 HB2 HIS 51 - HA LYS 80 lone 5 76 - 6 - ~2045=1, 2855/3.9=1 Peak 737 from c13no.peaks (3.79, 1.17, 27.95 ppm; 4.25 A): 2 out of 24 assignments used, quality = 1.00: * HA LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.9=100 HA LYS 80 + HG3 LYS 380 OK 91 100 - 91 - 730=17, 283/1.8=14, 3.0/2884=12, 282/3.0=11...(31) HA ARG 66 - HG3 LYS 380 OK 21 97 - 22 - 3.6/2890=4, 182/3.0=2, 741/2.5=2, 739/3.0=2...(9) HA ARG 66 - HG3 LYS 80 OK 21 97 - 22 - 3.6/2890=4, 182/3.0=2, 741/2.5=2, 739/3.0=2...(9) HA LEU 45 - HG3 LYS 380 OK 13 65 - 19 - 3.7/2883=3, 3.0/2854=2, 738/1.8=1, ~47=1...(10) HA LEU 45 - HG3 LYS 80 OK 12 65 - 19 - 3.7/2883=3, 3.0/2854=2, 738/1.8=1, ~47=1...(10) HA GLU 113 - HG3 LYS 380 OK 11 99 - 11 - 3825/5.2=2, 738/1.8=1, 741/2.5=1, 286/3.0=1 HA GLU 113 - HG3 LYS 80 OK 11 99 - 11 - 3825/5.0=2, 738/1.8=1 HA LEU 62 - HG3 LYS 380 lone 9 98 - 9 - 741/2.5=1, 738/1.8=1 HA LEU 62 - HG3 LYS 80 lone 9 98 - 9 - HD2 PRO 97 - HG3 LYS 380 poor 9 63 - 14 - 2.3/2882=3, 3.0/3395=3, ~3394=2, ~2879=2 HD2 PRO 97 - HG3 LYS 80 poor 9 63 - 14 - 2.3/2882=3, 3.0/3395=2, ~3394=2, ~2879=2 HA LEU 84 - HG3 LYS 380 lone 6 65 - 10 - 2.5/2854=1, 739/3.0=1 HA LEU 84 - HG3 LYS 80 lone 6 65 - 10 - 2.5/2854=1 HD3 PRO 112 - HG3 LYS 380 lone 6 90 - 6 - HD3 PRO 112 - HG3 LYS 80 lone 5 90 - 6 - HA2 GLY 94 - HG3 LYS 380 lone 5 100 - 4 - HA VAL 104 - HG3 LYS 380 lone 5 99 - 5 - HA VAL 104 - HG3 LYS 80 lone 4 99 - 4 - HA2 GLY 94 - HG3 LYS 80 lone 4 100 - 4 - HD3 PRO 58 - HG3 LYS 380 lone 2 71 - 3 - HD3 PRO 58 - HG3 LYS 80 lone 2 71 - 3 - HA3 GLY 110 - HG3 LYS 380 lone 2 60 - 3 - HA3 GLY 110 - HG3 LYS 80 lone 2 60 - 3 - Peak 738 from c13no.peaks (3.79, 1.62, 27.95 ppm; 4.46 A): 2 out of 24 assignments used, quality = 1.00: * HA LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.9=100 HA LYS 80 + HG2 LYS 380 OK 92 100 - 92 - 730/1.8=15, 283=15, 731/3.7=12, 282/3.0=12...(31) HA ARG 66 - HG2 LYS 380 OK 21 97 - 21 - 182/3.0=2, 737/1.8=2, 741/2.5=2, 739/3.0=2...(11) HA ARG 66 - HG2 LYS 80 OK 20 97 - 21 - 182/3.0=2, 737/1.8=2, 741/2.5=2, 739/3.0=2...(11) HA LEU 45 - HG2 LYS 380 OK 16 65 - 24 - 3.0/47=2, 3.0/42=2, 4.0/1943=2, ~2854=2...(13) HA LEU 45 - HG2 LYS 80 OK 15 65 - 24 - 3.0/47=2, 3.0/42=2, 4.0/1943=2, ~2854=2...(13) HA GLU 113 - HG2 LYS 380 OK 12 99 - 12 - 3825/5.2=2, 737/1.8=1, 741/2.5=1, 740/3.0=1 HA GLU 113 - HG2 LYS 80 OK 12 99 - 12 - 3825/5.0=2, 737/1.8=1, 740/3.0=1, 741/2.5=1 HA LEU 62 - HG2 LYS 380 OK 10 98 - 10 - 741/2.5=1, 737/1.8=1 HA LEU 62 - HG2 LYS 80 OK 10 98 - 10 - 741/2.5=1, 737/1.8=1 HD2 PRO 97 - HG2 LYS 380 poor 9 63 - 14 - 3.0/3394=3, ~2882=2, ~3395=2, ~2879=2 HD2 PRO 97 - HG2 LYS 80 poor 8 63 - 13 - 3.0/3394=3, ~2882=2, ~2879=2, ~3395=2 HA LEU 84 - HG2 LYS 380 poor 7 65 - 10 - 739/3.0=1, ~2854=1, ~2851=1, 740/3.0=1 HA LEU 84 - HG2 LYS 80 lone 6 65 - 10 - 739/3.0=1 HA2 GLY 94 - HG2 LYS 380 lone 6 100 - 6 - HD3 PRO 112 - HG2 LYS 380 lone 6 90 - 6 - ~2879=1 HA2 GLY 94 - HG2 LYS 80 lone 6 100 - 5 - HD3 PRO 112 - HG2 LYS 80 lone 5 90 - 6 - ~2879=1 HA VAL 104 - HG2 LYS 380 lone 3 99 - 3 - HA VAL 104 - HG2 LYS 80 lone 3 99 - 3 - HA3 GLY 110 - HG2 LYS 380 lone 2 60 - 3 - HA3 GLY 110 - HG2 LYS 80 lone 2 60 - 3 - HD3 PRO 58 - HG2 LYS 380 lone 2 71 - 2 - HD3 PRO 58 - HG2 LYS 80 lone 2 71 - 2 - Peak 739 from c13no.peaks (3.79, 1.50, 33.50 ppm; 4.21 A): 2 out of 24 assignments used, quality = 1.00: * HA LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.0=100 HA LYS 80 + HB3 LYS 380 OK 94 100 - 94 - 729=16, 282/1.8=14, 3.0/2886=12, 730/3.0=12...(41) HA ARG 66 - HB3 LYS 380 OK 25 97 - 26 - 2.5/2850=3, 182/1.8=3, 741/3.3=2, 737/3.0=2...(14) HA ARG 66 - HB3 LYS 80 OK 24 97 - 25 - 2.5/2850=3, 182/1.8=3, 737/3.0=2, 741/3.3=2...(14) HA LEU 45 - HB3 LYS 380 OK 16 65 - 24 - 4.0/2849=3, 3.7/2887=3, 3.0/2851=2, ~289=2...(9) HA LEU 45 - HB3 LYS 80 OK 16 65 - 24 - 4.0/2849=3, 3.7/2887=3, 3.0/2851=2, ~289=2...(8) HA LEU 84 - HB3 LYS 380 OK 13 65 - 20 - ~2904=4, 4.0/2849=2, 2.5/2851=2, ~387=2...(8) HA GLU 113 - HB3 LYS 380 OK 12 99 - 13 - 3825/4.6=2, 740/1.8=1 HA GLU 113 - HB3 LYS 80 OK 12 99 - 12 - 3825/4.4=2, 740/1.8=1 HA LEU 84 - HB3 LYS 80 OK 12 65 - 18 - ~2904=4, 4.0/2849=2, 2.5/2851=2, ~387=2...(7) HA LEU 62 - HB3 LYS 380 OK 10 98 - 10 - 740/1.8=1 HA LEU 62 - HB3 LYS 80 lone 10 98 - 10 - 286/1.8=1 HD2 PRO 97 - HB3 LYS 380 poor 6 63 - 10 - ~2882=2, ~2879=1, ~3394=1, ~3395=1 HD2 PRO 97 - HB3 LYS 80 lone 6 63 - 10 - ~2882=2, ~2879=1, ~3394=1, ~3395=1 HD3 PRO 112 - HB3 LYS 380 lone 5 90 - 6 - HD3 PRO 112 - HB3 LYS 80 lone 5 90 - 6 - HA2 GLY 94 - HB3 LYS 380 lone 4 100 - 4 - HA2 GLY 94 - HB3 LYS 80 lone 4 100 - 4 - HA VAL 104 - HB3 LYS 380 lone 3 99 - 3 - HA VAL 104 - HB3 LYS 80 lone 3 99 - 3 - HA3 GLY 110 - HB3 LYS 380 lone 2 60 - 4 - HA3 GLY 110 - HB3 LYS 80 lone 2 60 - 4 - HD3 PRO 58 - HB3 LYS 80 lone 2 71 - 2 - HD3 PRO 58 - HB3 LYS 380 lone 2 71 - 2 - Peak 740 from c13no.peaks (3.79, 1.87, 33.50 ppm; 4.30 A): 2 out of 24 assignments used, quality = 1.00: * HA LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 HA LYS 80 + HB2 LYS 380 OK 94 100 - 94 - 282=15, 729/1.8=14, 3.0/2886=13, 3.6/2888=12...(39) HA ARG 66 - HB2 LYS 380 OK 31 97 - 31 - 182=3, 739/1.8=3, ~2850=2, 3.3/2410=2...(17) HA ARG 66 - HB2 LYS 80 OK 30 97 - 30 - 182=3, 739/1.8=2, ~2850=2, 3.3/2410=2...(17) HA LEU 45 - HB2 LYS 380 OK 16 65 - 25 - 4.0/2860=4, 3.7/288=3, 3.0/289=2, 7.2/1626=2...(11) HA LEU 45 - HB2 LYS 80 OK 16 65 - 24 - 4.0/2860=4, 3.7/288=3, 3.0/289=2, 7.2/1626=2...(10) HA GLU 113 - HB2 LYS 380 OK 14 99 - 14 - 3825/4.6=2, 739/1.8=1 HA GLU 113 - HB2 LYS 80 OK 14 99 - 14 - 3825/4.4=2, 739/1.8=1 HA LEU 84 - HB2 LYS 380 OK 13 65 - 20 - ~2904=4, 4.0/2860=3, 2.5/289=2, ~387=2...(9) HA LEU 84 - HB2 LYS 80 OK 12 65 - 19 - ~2904=4, 4.0/2860=2, 2.5/289=2, ~387=2...(8) HA LEU 62 - HB2 LYS 380 OK 12 98 - 12 - 739/1.8=1 HA LEU 62 - HB2 LYS 80 OK 11 98 - 11 - 739/1.8=1 HD2 PRO 97 - HB2 LYS 380 poor 8 63 - 13 - ~2882=2, ~2879=1, ~3394=1, ~3395=1 HD2 PRO 97 - HB2 LYS 80 poor 8 63 - 12 - ~2882=2, ~2879=1, ~3394=1, ~3395=1 HD3 PRO 112 - HB2 LYS 380 lone 7 90 - 8 - HD3 PRO 112 - HB2 LYS 80 lone 7 90 - 8 - HA2 GLY 94 - HB2 LYS 380 lone 6 100 - 6 - HA2 GLY 94 - HB2 LYS 80 lone 6 100 - 6 - HA VAL 104 - HB2 LYS 380 lone 3 99 - 3 - HA3 GLY 110 - HB2 LYS 380 lone 3 60 - 5 - HA3 GLY 110 - HB2 LYS 80 lone 3 60 - 5 - HA VAL 104 - HB2 LYS 80 lone 3 99 - 3 - HD3 PRO 58 - HB2 LYS 80 lone 2 71 - 3 - HD3 PRO 58 - HB2 LYS 380 lone 2 71 - 3 - Peak 741 from c13no.peaks (3.79, 1.74, 30.87 ppm; 4.35 A): 2 out of 24 assignments used, quality = 1.00: * HA LYS 80 + QD LYS 80 OK 100 100 - 100 - 4.4=98, 730/2.5=15, 283/2.5=14, 731/2.5=14...(21) HA LYS 80 + QD LYS 380 OK 96 100 - 96 - 731/2.5=14, 730/2.5=13, 283/2.5=12, 284=12...(40) HA ARG 66 - QD LYS 380 OK 26 97 - 27 - 182/3.3=2, 184/2.5=2, 737/2.5=2, 739/3.3=2...(13) HA ARG 66 - QD LYS 80 OK 25 97 - 26 - 182/3.3=2, 184/2.5=2, 737/2.5=2, 739/3.3=2...(13) HA LEU 45 - QD LYS 380 OK 15 65 - 23 - 4.0/2853=4, 3.0/45=2, 738/2.5=1, ~2854=1...(10) HA LEU 45 - QD LYS 80 OK 15 65 - 23 - 4.0/2853=4, 3.0/45=2, 738/2.5=1, ~2854=1...(9) HA GLU 113 - QD LYS 380 OK 13 99 - 14 - 3825/5.4=2, 5.2/2879=1, 737/2.5=1, 738/2.5=1 HA LEU 62 - QD LYS 380 OK 13 98 - 13 - HA GLU 113 - QD LYS 80 OK 12 99 - 13 - 3825/5.7=2, 5.2/2879=1, 737/2.5=1, 738/2.5=1 HA LEU 62 - QD LYS 80 OK 12 98 - 12 - HA LEU 84 - QD LYS 380 OK 10 65 - 16 - 4.0/2853=3 HA LEU 84 - QD LYS 80 poor 10 65 - 15 - 4.0/2853=2 HD2 PRO 97 - QD LYS 380 poor 9 63 - 15 - 2.3/2879=3, ~2882=2, ~3394=2, ~3395=2 HD2 PRO 97 - QD LYS 80 poor 9 63 - 14 - 2.3/2879=3, ~2882=2, ~3394=2, ~3395=1 HD3 PRO 112 - QD LYS 380 lone 8 90 - 9 - 3.0/2879=2, ~2873=1 HD3 PRO 112 - QD LYS 80 lone 8 90 - 9 - 3.0/2879=2 HA2 GLY 94 - QD LYS 380 lone 5 100 - 5 - HA2 GLY 94 - QD LYS 80 lone 5 100 - 5 - HA3 GLY 110 - QD LYS 380 lone 4 60 - 6 - 6.0/2879=2 HA3 GLY 110 - QD LYS 80 lone 4 60 - 6 - 6.0/2879=2 HA VAL 104 - QD LYS 380 lone 3 99 - 3 - HA VAL 104 - QD LYS 80 lone 3 99 - 3 - HD3 PRO 58 - QD LYS 380 lone 2 71 - 3 - HD3 PRO 58 - QD LYS 80 lone 2 71 - 3 - Peak 744 from c13no.peaks (3.79, 2.98, 42.52 ppm; 5.34 A): 2 out of 24 assignments used, quality = 1.00: HA LYS 80 + HE3 LYS 380 OK 97 100 - 97 - 731=24, 2.9/1037=20, 4.4/2881=17, 3.0/2858=17...(30) * HA LYS 80 + HE3 LYS 80 OK 96 100 - 96 - 5.9=73, 2.9/1037=19, 3.9/2863=16, 730/3.9=15...(22) HA ARG 66 - HE3 LYS 380 OK 29 97 - 30 - 184/1.8=3, 2.5/2864=3, 741/2.5=3, ~2868=3...(13) HA ARG 66 - HE3 LYS 80 OK 28 97 - 29 - 184/1.8=3, 2.5/2864=3, 741/2.5=3, ~2868=2...(14) HA GLU 113 - HE3 LYS 380 OK 13 99 - 14 - 3825/7.0=2, 5.2/2873=2, 727/1.8=2, 741/2.5=1...(6) HA LEU 45 - HE3 LYS 380 OK 13 65 - 20 - 3.7/2863=3, 3.0/2862=2, 741/2.5=2, ~2869=2...(10) HA GLU 113 - HE3 LYS 80 OK 13 99 - 13 - 5.2/2873=2, 727/1.8=1, 741/2.5=1, 3825/8.0=1...(7) HA LEU 45 - HE3 LYS 80 OK 12 65 - 19 - 3.7/2863=3, 3.0/2862=2, 741/2.5=2, ~2869=2...(10) HA LEU 62 - HE3 LYS 380 OK 12 98 - 12 - 727/1.8=2, 741/2.5=1, 738/3.7=1 HA LEU 62 - HE3 LYS 80 OK 12 98 - 12 - 727/1.8=1, 741/2.5=1 HD3 PRO 112 - HE3 LYS 380 OK 10 90 - 11 - 3.0/2873=2, ~2879=2, ~2874=1, 727/1.8=1 HD3 PRO 112 - HE3 LYS 80 poor 10 90 - 11 - 3.0/2873=2, ~2879=1, ~2874=1 HD2 PRO 97 - HE3 LYS 380 poor 9 63 - 14 - 2.3/2873=3, ~2879=3, ~2874=2, 741/2.5=1 HD2 PRO 97 - HE3 LYS 80 poor 9 63 - 14 - 2.3/2873=3, ~2879=3, ~2874=2 HA3 GLY 110 - HE3 LYS 380 poor 7 60 - 12 - 6.0/2873=4, 5.1/2864=2, 5.3/2876=1, 6.0/2862=1 HA3 GLY 110 - HE3 LYS 80 poor 7 60 - 12 - 6.0/2873=4, 5.1/2864=2, 5.3/2876=1, 6.0/2862=1 HA LEU 84 - HE3 LYS 380 poor 7 65 - 11 - 741/2.5=1, ~2869=1, 2.5/2862=1 HA LEU 84 - HE3 LYS 80 poor 7 65 - 10 - 741/2.5=1, ~2869=1, 2.5/2862=1 HA2 GLY 94 - HE3 LYS 380 lone 7 100 - 6 - HA2 GLY 94 - HE3 LYS 80 lone 6 100 - 6 - HA VAL 104 - HE3 LYS 380 lone 4 99 - 4 - HA VAL 104 - HE3 LYS 80 lone 4 99 - 4 - HD3 PRO 58 - HE3 LYS 380 lone 3 71 - 4 - HD3 PRO 58 - HE3 LYS 80 lone 3 71 - 4 - 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): 4 out of 20 assignments used, quality = 1.00: * HB3 LEU 45 + HA LEU 45 OK 100 100 - 100 - 3.0=100 HB3 LEU 45 + HA LEU 345 OK 66 100 - 66 - 755=7, 667/3.6=6, 1870/3.0=5, 1947/3.9=5...(36) HG LEU 62 + HA LEU 62 OK 58 82 - 70 - 4.3=49, 884/3.0=7, ~889=6, 150/3.0=6...(14) HG LEU 62 + HA LEU 362 OK 56 82 - 68 - 2283/2.9=9, 884/2.9=7, 2279/4.0=6, 2278/4.0=5...(32) HG LEU 62 - HA LEU 345 OK 29 100 - 29 - 2281/3.0=2, 2.1/146=2, 687/3.0=2, 667/3.6=2...(14) HG LEU 62 - HA LEU 45 OK 29 100 - 29 - 2281/3.0=2, 2.1/146=2, 687/2.9=2, 667/3.6=2...(15) HB3 LEU 45 - HA LEU 362 OK 26 83 - 32 - 884/2.9=3, 755=3, 45/2.9=3, 2263/4.0=2...(13) HB3 LEU 45 - HA LEU 62 OK 26 83 - 32 - 884/3.0=3, 755=3, 45/3.0=3, 2263/4.0=2...(13) HB3 LEU 93 - HA LEU 345 OK 20 81 - 25 - 871=2, 1.8/392=2, 3.1/881=2, 3.1/877=2...(10) HB3 LEU 93 - HA LEU 45 OK 20 81 - 25 - 871=2, 1.8/392=2, 3.1/881=2, 3.1/877=2...(10) HB3 LEU 93 - HA LEU 362 OK 12 60 - 20 - 884/2.9=2, ~3281=1, 871=1 QB ALA 115 - HA LEU 362 OK 12 71 - 17 - 1678/4.0=4, 1682/2.9=2, 2272/4.0=2, 884/2.9=2 QB ALA 115 - HA LEU 62 OK 12 71 - 16 - 1678/4.0=4, 1682/3.0=2, 2272/4.0=2, 884/3.0=2 HB3 LEU 93 - HA LEU 62 OK 11 60 - 19 - 884/3.0=2, ~3281=1, 871=1 QB ALA 115 - HA LEU 345 lone 4 92 - 4 - QB ALA 115 - HA LEU 45 lone 4 92 - 4 - ?HB3 LEU 73 - HA LEU 345 lone 0 78 - 1 - ?HB3 LEU 73 - HA LEU 45 lone 0 78 - 1 - ?HB3 LEU 73 - HA LEU 362 lone 0 58 - 1 - ?HB3 LEU 73 - HA LEU 62 lone 0 58 - 1 - Peak 747 from c13no.peaks (1.76, 3.76, 58.37 ppm; 3.37 A): 4 out of 60 assignments used, quality = 1.00: * HB2 LEU 45 + HA LEU 45 OK 100 100 - 100 - 3.0=100 HB2 LEU 62 + HA LEU 62 OK 82 82 - 100 - 3.0=100 HB2 LEU 45 + HA LEU 345 OK 65 100 - 65 - 1.8/755=5, 685/3.0=5, 45/3.0=5, 1872/3.6=4...(36) HB2 LEU 62 + HA LEU 362 OK 56 82 - 68 - 2286/2.9=6, 883/2.9=6, 151/4.0=5, 1.8/2287=5...(39) HB2 LEU 62 - HA LEU 45 OK 32 100 - 32 - 45/3.0=3, 685/2.9=2, 754=2, 1.8/2287=2...(14) HB2 LEU 62 - HA LEU 345 OK 32 100 - 32 - 45/3.0=3, 685/3.0=2, 754=2, 1.8/2287=2...(13) HB2 LEU 45 - HA LEU 362 OK 28 83 - 34 - 883/2.9=3, 2286/2.9=3, 1.8/755=2, 151/4.0=2...(15) HB2 LEU 45 - HA LEU 62 OK 28 83 - 34 - 883/3.0=3, 2286/3.0=3, 1.8/755=2, 151/4.0=2...(15) QB LEU 84 - HA LEU 345 OK 18 100 - 17 - 319=3, 2.3/816=2, 2.5/812=1 QB LEU 84 - HA LEU 45 OK 17 100 - 17 - 319=3, 2.3/816=2, 2.5/812=1 QB LEU 84 - HA LEU 362 OK 16 83 - 19 - 319=3, 2939/4.0=2, 2.3/816=2, 2285/2.9=1...(7) QB LEU 84 - HA LEU 62 OK 16 83 - 19 - 319=3, 2939/4.0=2, 2.3/816=2, 2285/3.0=1...(6) HG LEU 89 - HA LEU 345 OK 14 73 - 20 - 2.1/750=2, 2.1/749=2, 3181/3.9=2, ~1947=1...(8) HG LEU 89 - HA LEU 45 OK 14 73 - 20 - 2.1/750=2, 2.1/749=2, 3181/4.0=2, ~1947=1...(8) QD LYS 80 - HA LEU 345 OK 13 93 - 13 - 2853/3.9=2, 45/3.0=1 QD LYS 80 - HA LEU 45 OK 12 93 - 13 - 2853/4.0=2, 45/3.0=1 QB ARG 48 - HA LEU 345 OK 11 65 - 17 - 3.2/1958=5, 3.9/759=3, 665/3.6=1, 6.2/673=1 QB ARG 48 - HA LEU 45 OK 10 65 - 16 - 3.2/1958=5, 3.9/759=3, 665/3.6=2, 6.2/673=2 HB2 LEU 86 - HA LEU 62 poor 9 79 - 12 - HB2 LEU 86 - HA LEU 362 poor 9 79 - 12 - HB2 LEU 86 - HA LEU 45 lone 9 98 - 9 - 4.1/1956=1 HB2 LEU 86 - HA LEU 345 lone 9 98 - 9 - 4.1/1956=1 HG LEU 89 - HA LEU 362 poor 7 54 - 14 - 2.1/764=1 QE MET 83 - HA LEU 345 lone 7 87 - 8 - 1639=1 HG LEU 89 - HA LEU 62 poor 7 54 - 13 - 2.1/764=1 QE MET 83 - HA LEU 45 lone 7 87 - 8 - 1639=1 QE MET 83 - HA LEU 362 poor 7 66 - 11 - 1639=2, 1635/4.0=2 QE MET 83 - HA LEU 62 lone 7 66 - 10 - 1639=2, 1635/4.0=2 QD LYS 80 - HA LEU 362 lone 5 72 - 7 - QD LYS 80 - HA LEU 62 lone 5 72 - 7 - HG2 ARG 70 - HA LEU 345 lone 4 97 - 4 - HG2 ARG 70 - HA LEU 45 lone 4 97 - 4 - HG3 PRO 109 - HA LEU 362 lone 3 80 - 4 - HG3 PRO 109 - HA LEU 62 lone 3 80 - 4 - HG3 PRO 109 - HA LEU 345 lone 2 99 - 2 - HG3 PRO 109 - HA LEU 45 lone 2 99 - 2 - HG2 ARG 70 - HA LEU 362 lone 2 76 - 3 - HG2 ARG 70 - HA LEU 62 lone 2 76 - 3 - HG2 ARG 78 - HA LEU 345 lone 2 95 - 2 - HG2 ARG 78 - HA LEU 45 lone 2 95 - 2 - HB2 ARG 108 - HA LEU 45 lone 2 99 - 2 - HB2 ARG 108 - HA LEU 345 lone 2 99 - 2 - HG3 ARG 103 - HA LEU 45 lone 2 96 - 2 - HG3 ARG 103 - HA LEU 345 lone 2 96 - 2 - HB2 ARG 108 - HA LEU 362 lone 1 79 - 2 - QB ARG 48 - HA LEU 362 lone 1 47 - 3 - HG2 ARG 78 - HA LEU 362 lone 1 74 - 2 - QB ARG 48 - HA LEU 62 lone 1 47 - 3 - HB2 ARG 108 - HA LEU 62 lone 1 79 - 2 - HG2 ARG 78 - HA LEU 62 lone 1 74 - 2 - HG3 ARG 123 - HA LEU 362 lone 1 82 - 1 - HG3 ARG 123 - HA LEU 62 lone 1 82 - 1 - HG3 ARG 103 - HA LEU 362 lone 1 75 - 1 - HG3 ARG 103 - HA LEU 62 lone 1 75 - 1 - HG3 ARG 123 - HA LEU 45 lone 1 100 - 1 - HG3 ARG 123 - HA LEU 345 lone 1 100 - 1 - ?HB3 LEU 73 - HA LEU 345 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 45 lone 0 28 - 0 - ?HB3 LEU 73 - HA LEU 362 lone 0 19 - 0 - ?HB3 LEU 73 - HA LEU 62 lone 0 19 - 0 - Peak 748 from c13no.peaks (1.61, 3.76, 58.37 ppm; 3.64 A): 3 out of 32 assignments used, quality = 1.00: * HG LEU 45 + HA LEU 45 OK 98 100 - 98 - 3.7=95, 2.1/750=8, 1949/2.9=8, 2.1/749=7...(20) HG LEU 45 + HA LEU 345 OK 69 100 - 69 - 1949/3.0=7, 758=6, 2.1/764=6, 47/3.0=6...(33) QB ALA 43 + HA LEU 45 OK 50 99 - 51 - 7.2=13, 1653/3.6=7, 686/2.9=4, 1655/6.3=4...(16) QB ALA 43 - HA LEU 345 OK 44 99 - 45 - 1653/3.6=6, ~1868=4, ~1578=4, 686/3.0=4...(18) HG LEU 45 - HA LEU 362 OK 25 83 - 30 - 1949/2.9=3, 758=3, 2.1/750=2, 3.0/755=2...(15) HG LEU 45 - HA LEU 62 OK 25 83 - 30 - 1949/3.0=3, 758=3, 2.1/750=2, 3.0/755=2...(14) QG ARG 48 - HA LEU 345 OK 19 100 - 20 - 4.3/1958=5, 4.3/759=3, 1987/7.7=2, 6.5/673=1 QG ARG 48 - HA LEU 45 OK 17 100 - 17 - 4.3/1958=5, 4.3/759=3, 6.5/673=2, 666/3.6=1 HG2 LYS 80 - HA LEU 345 OK 15 99 - 15 - 47/3.0=2, 42/3.0=2, 1943/3.9=1, ~2854=1 HG2 LYS 80 - HA LEU 45 OK 15 99 - 15 - 47/3.0=2, 42/3.0=2, ~2854=1, 1943/4.0=1 QB ALA 95 - HA LEU 345 OK 13 100 - 13 - 686/3.0=1 QB ALA 95 - HA LEU 45 OK 13 100 - 13 - QB ALA 95 - HA LEU 362 poor 10 82 - 12 - 1726/2.9=1 QB ALA 95 - HA LEU 62 poor 10 82 - 12 - 1726/3.0=1 QB ALA 43 - HA LEU 362 lone 6 81 - 7 - QB ALA 43 - HA LEU 62 lone 6 81 - 7 - 1626/4.6=1 HG2 LYS 80 - HA LEU 362 lone 5 80 - 6 - HG2 LYS 80 - HA LEU 62 lone 5 80 - 6 - QG ARG 66 - HA LEU 362 lone 4 54 - 8 - 2418/5.4=1, 4.3/2293=1, 6.6/2293=1 QG ARG 66 - HA LEU 62 lone 4 54 - 8 - 2418/5.4=1, 4.3/2293=1, 6.6/2293=1 QG ARG 74 - HA LEU 345 lone 3 60 - 5 - QG ARG 74 - HA LEU 45 lone 3 60 - 5 - QG ARG 66 - HA LEU 45 lone 2 73 - 3 - QG ARG 48 - HA LEU 362 lone 2 82 - 3 - QG ARG 66 - HA LEU 345 lone 2 73 - 3 - QG ARG 48 - HA LEU 62 lone 2 82 - 3 - QG ARG 74 - HA LEU 362 lone 1 43 - 3 - QG ARG 74 - HA LEU 62 lone 1 43 - 3 - ?HB3 LEU 73 - HA LEU 345 lone 0 46 - 0 - ?HB3 LEU 73 - HA LEU 45 lone 0 46 - 0 - ?HB3 LEU 73 - HA LEU 362 lone 0 33 - 0 - ?HB3 LEU 73 - HA LEU 62 lone 0 33 - 0 - Peak 749 from c13no.peaks (0.82, 3.76, 58.37 ppm; 3.78 A): 2 out of 20 assignments used, quality = 0.98: * QD1 LEU 45 + HA LEU 45 OK 95 100 - 95 - 4.0=85, 688/2.9=12, 1939/3.0=12, 2.1/750=8...(21) QD1 LEU 45 + HA LEU 345 OK 70 100 - 70 - 688/3.0=10, 1947/3.0=8, 761=8, 1952/3.6=6...(32) QD1 LEU 45 - HA LEU 362 OK 27 83 - 33 - 761=3, 1950/2.9=3, 2.1/750=2, 3.1/755=2...(19) QD1 LEU 45 - HA LEU 62 OK 27 83 - 32 - 761=3, 1950/3.0=3, 2.1/750=2, 3.1/755=2...(19) QD1 LEU 89 - HA LEU 45 OK 26 100 - 26 - 1947/3.0=3, 1938/3.7=2, 688/2.9=2, 2.1/750=2...(9) QD1 LEU 89 - HA LEU 345 OK 26 100 - 26 - 1947/3.0=3, 688/3.0=2, 1938/4.3=2, 2.1/750=2...(9) QD2 LEU 93 - HA LEU 345 OK 24 78 - 31 - 881=3, 3266/3.0=3, 3253/3.0=3, 2.1/877=2...(14) QD2 LEU 93 - HA LEU 45 OK 24 78 - 31 - 881=3, 3266/3.0=3, 3253/3.0=2, 2.1/877=2...(14) QD2 LEU 93 - HA LEU 362 OK 15 58 - 26 - 3294/2.9=2, 3266/2.9=2, ~886=2, ~3300=2...(12) QD1 LEU 89 - HA LEU 362 OK 15 82 - 18 - 2.1/750=1, 3195/2.9=1, 4.8/411=1, 3178/2.9=1 QD2 LEU 93 - HA LEU 62 OK 14 58 - 25 - 3294/3.0=2, 3266/3.0=2, ~886=2, ~3300=2...(10) QD1 LEU 89 - HA LEU 62 OK 14 82 - 17 - 2.1/764=1, 3195/3.0=1, 4.8/411=1, 3178/3.0=1 HG LEU 73 - HA LEU 362 poor 10 45 - 21 - ~1781=6, ~2284=2, 2.1/147=2, 1915/4.0=2...(6) HG LEU 73 - HA LEU 62 poor 9 45 - 21 - ~1781=6, ~2284=2, 2.1/147=2, 1915/4.0=2...(6) HG LEU 73 - HA LEU 345 poor 8 63 - 13 - ~691=6, 2.1/1923=1 HG LEU 73 - HA LEU 45 poor 8 63 - 12 - ~691=5, 2.1/1923=1 ?HB3 LEU 73 - HA LEU 345 lone 2 99 - 2 - ?HB3 LEU 73 - HA LEU 45 lone 2 99 - 2 - ?HB3 LEU 73 - HA LEU 362 lone 1 79 - 1 - ?HB3 LEU 73 - HA LEU 62 lone 1 79 - 1 - Peak 750 from c13no.peaks (0.73, 3.76, 58.37 ppm; 3.13 A): 4 out of 24 assignments used, quality = 0.92: * QD2 LEU 45 + HA LEU 45 OK 73 100 - 73 - 4.0=48, 1942/3.0=9, 2.1/749=5, 2.1/748=5...(17) QD2 LEU 45 + HA LEU 345 OK 53 100 - 53 - 764=7, 1942/3.0=5, 2.1/749=4, ~688=4...(26) QD2 LEU 45 + HA LEU 362 OK 20 83 - 24 - 764=3, 1953/2.9=2, 2.1/749=2, 3.1/755=2...(8) QD2 LEU 45 + HA LEU 62 OK 20 83 - 24 - 764=3, 1953/3.0=2, 2.1/749=2, 3.1/755=1...(8) QD2 LEU 89 - HA LEU 45 OK 18 99 - 18 - 764=2, 1942/3.0=2, 1937/3.7=1, 2.1/749=1 QD2 LEU 89 - HA LEU 345 OK 18 99 - 18 - 764=2, 1942/3.0=2, 2.1/749=1, 1937/4.3=1 QD1 LEU 87 - HA LEU 345 OK 14 97 - 14 - 3123=3, 2.1/3124=2, 2.1/3128=1, 4.6/1956=1 QD1 LEU 87 - HA LEU 45 OK 14 97 - 14 - 3123=3, 2.1/3124=2, 2.1/3128=1, 4.6/1956=1 QD1 LEU 84 - HA LEU 345 OK 12 97 - 12 - 816=3, 2.3/319=2, 2.1/812=1 QD1 LEU 84 - HA LEU 45 OK 12 97 - 12 - 816=3, 2.3/319=2, 2.1/812=1 QD1 LEU 87 - HA LEU 362 OK 11 78 - 15 - 3123=3, 3115/4.0=2, 2.1/3124=2, 2.1/3128=1 QD1 LEU 87 - HA LEU 62 OK 11 78 - 14 - 3123=3, 3115/4.0=2, 2.1/3124=2, 2.1/3128=1 QD2 LEU 89 - HA LEU 362 OK 11 79 - 14 - 764=1 QD1 LEU 84 - HA LEU 362 OK 11 78 - 14 - 816=3, 2997/4.0=2, 2.3/319=2, 2.1/812=1 QD1 LEU 84 - HA LEU 62 OK 11 78 - 14 - 816=3, 2997/4.0=2, 2.3/319=1, 2.1/812=1 QD1 LEU 65 - HA LEU 362 OK 11 54 - 20 - 2361/4.0=2, 906/3.6=2, 2399/2.9=1, 4.9/2293=1...(8) QD2 LEU 89 - HA LEU 62 OK 10 79 - 13 - 764=1 QD1 LEU 65 - HA LEU 62 OK 10 54 - 19 - 2361/4.0=2, 906/3.6=2, 2399/3.0=1, 4.9/2293=1...(8) QD1 LEU 65 - HA LEU 345 lone 7 73 - 9 - 690/3.0=1 QD1 LEU 65 - HA LEU 45 lone 7 73 - 9 - 690/2.9=1 ?HB3 LEU 73 - HA LEU 362 lone 3 74 - 4 - ?HB3 LEU 73 - HA LEU 62 lone 3 74 - 4 - ?HB3 LEU 73 - HA LEU 345 lone 2 95 - 3 - ?HB3 LEU 73 - HA LEU 45 lone 2 95 - 2 - Peak 754 from c13no.peaks (3.76, 1.76, 42.19 ppm; 3.58 A): 4 out of 28 assignments used, quality = 1.00: * HA LEU 45 + HB2 LEU 45 OK 100 100 - 100 - 3.0=100 HA LEU 62 + HB2 LEU 62 OK 86 86 - 100 - 3.0=100 HA LEU 45 + HB2 LEU 345 OK 70 100 - 71 - 755/1.8=6, 2.9/685=6, 3.0/45=5, 3.6/1872=5...(39) HA LEU 62 + HB2 LEU 362 OK 64 86 - 74 - 2287/1.8=7, 3.0/2286=7, 3.0/883=6, 4.0/151=6...(40) HA LEU 45 - HB2 LEU 362 OK 37 100 - 37 - 3.0/45=3, 2287/1.8=3, 2.9/685=2, 747=2...(16) HA LEU 45 - HB2 LEU 62 OK 37 100 - 37 - 3.0/45=3, 2287/1.8=3, 2.9/685=2, 747=2...(16) HA LEU 62 - HB2 LEU 345 OK 33 87 - 38 - 3.0/883=3, 3.0/2286=3, 4.0/151=3, 755/1.8=3...(18) HA LEU 62 - HB2 LEU 45 OK 33 87 - 38 - 3.0/883=3, 3.0/2286=3, 4.0/151=3, 755/1.8=3...(18) HA LEU 93 - HB2 LEU 345 OK 28 97 - 29 - 3274/3.0=3, 755/1.8=3, 3.9/3270=3, 3.9/3266=2...(12) HA LEU 93 - HB2 LEU 45 OK 28 97 - 29 - 3274/3.0=3, 755/1.8=3, 3.9/3270=3, 3.9/3266=2...(12) HA LEU 93 - HB2 LEU 362 OK 21 96 - 22 - ~1173=2, 3.9/3270=2, 3.9/3266=2, 1867/4.0=2...(9) HA LEU 93 - HB2 LEU 62 OK 20 96 - 21 - ~1173=2, 3.9/3270=2, 3.9/3266=2, 1867/3.8=2...(9) HA LEU 84 - HB2 LEU 362 OK 18 100 - 18 - 2940/3.1=3, ~2939=2, 316=2, ~1081=1 HA LEU 84 - HB2 LEU 62 OK 17 100 - 17 - 2940/3.1=3, ~2939=2, 316=2, ~1081=1 HA LEU 84 - HB2 LEU 345 OK 14 100 - 14 - 316=1, 755/1.8=1, 318/3.1=1 HA LEU 84 - HB2 LEU 45 OK 14 100 - 14 - 316=1, 755/1.8=1, 318/3.1=1 HA3 GLY 94 - HB2 LEU 345 OK 14 99 - 14 - 755/1.8=1, 6.1/3270=1, 6.1/3266=1 HA3 GLY 94 - HB2 LEU 45 OK 14 99 - 14 - 755/1.8=1, 6.1/3270=1, 6.1/3266=1 HA LYS 80 - HB2 LEU 345 OK 14 65 - 21 - 3.0/289=2, 3.0/2851=2, 2861/3.1=2, 284=2...(11) HA3 GLY 94 - HB2 LEU 362 OK 13 99 - 14 - 3305/4.0=1, 943/2.9=1 HA LYS 80 - HB2 LEU 45 OK 13 65 - 21 - 3.0/2851=2, 3.0/289=2, 2861/3.1=2, 284=2...(10) HA3 GLY 94 - HB2 LEU 62 OK 13 99 - 13 - 3305/3.8=1, 943/3.0=1 HA2 GLY 94 - HB2 LEU 345 poor 9 71 - 12 - 6.1/3270=1, 6.1/3266=1 HA2 GLY 94 - HB2 LEU 362 poor 9 70 - 13 - 3309/4.0=1 HA2 GLY 94 - HB2 LEU 45 poor 9 71 - 12 - 6.1/3270=1, 6.1/3266=1 HA2 GLY 94 - HB2 LEU 62 poor 9 70 - 12 - 3309/3.8=1 HA LYS 80 - HB2 LEU 362 lone 5 65 - 7 - HA LYS 80 - HB2 LEU 62 lone 5 65 - 7 - Peak 755 from c13no.peaks (3.76, 1.39, 42.19 ppm; 3.74 A): 2 out of 14 assignments used, quality = 1.00: * HA LEU 45 + HB3 LEU 45 OK 100 100 - 100 - 3.0=100 HA LEU 45 + HB3 LEU 345 OK 75 100 - 75 - 3.6/667=7, 746=7, 2.9/1870=6, 4.0/1947=6...(41) HA LEU 93 - HB3 LEU 345 OK 33 97 - 35 - 875=3, 3274/3.0=3, 3.0/1870=2, 3.9/3253=2...(12) HA LEU 93 - HB3 LEU 45 OK 33 97 - 34 - 875=3, 3274/3.0=3, 3.0/1870=2, 3.9/3253=2...(12) HA LEU 62 - HB3 LEU 345 OK 33 87 - 38 - 3.0/884=4, 3.0/45=3, 145=3, 4.0/2263=2...(17) HA LEU 62 - HB3 LEU 45 OK 32 87 - 37 - 3.0/884=4, 3.0/45=3, 145=3, 4.0/2263=2...(16) HA3 GLY 94 - HB3 LEU 345 OK 17 99 - 18 - 6.1/3252=1, 6.1/3253=1, 5.9/1870=1 HA3 GLY 94 - HB3 LEU 45 OK 17 99 - 17 - 6.1/3252=1, 6.1/3253=1 HA LEU 84 - HB3 LEU 345 OK 13 100 - 13 - 318/3.1=1, 2.5/45=1, 316/1.8=1 HA LEU 84 - HB3 LEU 45 OK 13 100 - 13 - 318/3.1=1, 2.5/45=1, 316/1.8=1 HA LYS 80 - HB3 LEU 345 OK 12 65 - 18 - 2861/3.1=2, ~2849=2, 283/3.0=2, ~2860=2...(10) HA LYS 80 - HB3 LEU 45 OK 12 65 - 18 - 2861/3.1=2, ~2849=2, ~2860=1, 283/3.0=1...(10) HA2 GLY 94 - HB3 LEU 345 OK 11 71 - 16 - 6.1/3252=1, 6.1/3253=1, 5.9/1870=1 HA2 GLY 94 - HB3 LEU 45 OK 11 71 - 15 - 6.1/3252=1, 6.1/3253=1 Peak 756 from c13no.peaks (1.61, 1.61, 27.30 ppm; diagonal): 1 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): 2 out of 28 assignments used, quality = 1.00: * HA LEU 45 + HG LEU 45 OK 100 100 - 100 - 3.7=100 HA LEU 45 + HG LEU 345 OK 76 100 - 76 - 2.9/1949=8, 748=7, ~688=7, 3.0/47=7...(36) HA LEU 93 - HG LEU 345 OK 31 97 - 32 - 3274=5, 391/2.1=3, 755/3.0=3, 3.0/1949=2...(14) HA LEU 93 - HG LEU 45 OK 31 97 - 32 - 3274=5, 391/2.1=3, 755/3.0=3, 3.0/1949=2...(14) HA LEU 62 - HG LEU 345 OK 30 87 - 35 - 3.0/1949=3, 748=3, 755/3.0=3, 749/2.1=2...(18) HA LEU 62 - HG LEU 45 OK 30 87 - 35 - 3.0/1949=3, 748=3, 755/3.0=2, 749/2.1=2...(19) HA3 GLY 94 - HG LEU 345 OK 17 99 - 17 - 5.3/3274=2, 3.0/1177=2, 755/3.0=1, 761/2.1=1 HA3 GLY 94 - HG LEU 45 OK 17 99 - 17 - 5.3/3274=2, 3.0/1177=2, 755/3.0=1, 761/2.1=1 HA LYS 80 - HG LEU 345 OK 16 65 - 25 - 3.0/288=3, 3.0/2887=3, 283=3, 2861/2.1=2...(8) HA LYS 80 - HG LEU 45 OK 16 65 - 25 - 3.0/2887=3, 3.0/288=3, 283=3, 2861/2.1=2...(8) HA LEU 84 - HG LEU 345 OK 12 100 - 12 - 318/2.1=2, 755/3.0=1 HA LEU 84 - HG LEU 45 OK 12 100 - 12 - 318/2.1=2, 755/3.0=1 HA2 GLY 94 - HG LEU 345 OK 11 71 - 16 - 5.3/3274=2, 3.0/1177=2 HA2 GLY 94 - HG LEU 45 OK 11 71 - 16 - 5.3/3274=2, 3.0/1177=2 HA LEU 84 - QG ARG 74 poor 9 60 - 15 - 2941/6.4=5, 2940/6.4=3, ~2670=2, ~2672=2 HA LEU 84 - QG ARG 374 poor 9 60 - 15 - 2941/6.7=4, 2940/6.7=3, ~2670=2, ~2672=2 HA LEU 93 - QG ARG 374 lone 4 54 - 7 - HA LEU 93 - QG ARG 74 lone 4 54 - 7 - HA LEU 45 - QG ARG 374 lone 3 60 - 6 - HA LEU 45 - QG ARG 74 lone 3 60 - 5 - HA3 GLY 94 - QG ARG 374 lone 2 58 - 3 - HA3 GLY 94 - QG ARG 74 lone 2 58 - 3 - HA LEU 62 - QG ARG 74 lone 2 46 - 3 - HA LEU 62 - QG ARG 374 lone 2 46 - 3 - HA2 GLY 94 - QG ARG 374 lone 1 35 - 3 - HA2 GLY 94 - QG ARG 74 lone 1 35 - 3 - HA LYS 80 - QG ARG 374 lone 0 32 - 1 - HA LYS 80 - QG ARG 74 lone 0 32 - 1 - Peak 759 from c13no.peaks (0.82, 0.82, 25.73 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 45 + QD1 LEU 45 OK 100 100 - 100 QD1 LEU 89 + QD1 LEU 89 OK 60 60 - 100 Peak 761 from c13no.peaks (3.76, 0.82, 25.73 ppm; 3.72 A): 2 out of 28 assignments used, quality = 0.98: * HA LEU 45 + QD1 LEU 45 OK 93 100 - 93 - 4.0=81, 2.9/688=12, 3.0/1939=12, 750/2.1=8...(21) HA LEU 45 + QD1 LEU 345 OK 69 100 - 69 - 2.9/688=10, 749=8, 3.0/1947=8, 3.6/1952=6...(32) HA LEU 62 - QD1 LEU 345 OK 27 87 - 31 - 749=3, 3.0/1950=2, 750/2.1=2, 755/3.1=2...(18) HA LEU 62 - QD1 LEU 45 OK 27 87 - 31 - 749=3, 3.0/1950=2, 750/2.1=2, 755/3.1=2...(17) HA LEU 93 - QD1 LEU 345 OK 25 97 - 26 - 3274/2.1=4, 391=2, 755/3.1=2, 764/2.1=2...(9) HA LEU 93 - QD1 LEU 45 OK 25 97 - 26 - 3274/2.1=4, 391=2, 755/3.1=2, 764/2.1=2...(9) HA LEU 45 - QD1 LEU 389 OK 16 61 - 26 - 3.0/1947=3, 749=3, 3.7/1938=2, 2.9/688=2...(9) HA LEU 45 - QD1 LEU 89 OK 16 61 - 26 - 3.0/1947=3, 749=3, 3.7/1938=2, 2.9/688=2...(9) HA3 GLY 94 - QD1 LEU 345 OK 13 99 - 13 - 758/2.1=1, 755/3.1=1, ~1177=1 HA3 GLY 94 - QD1 LEU 45 OK 13 99 - 13 - 758/2.1=1, 755/3.1=1, ~1177=1 HA LEU 84 - QD1 LEU 345 OK 11 100 - 11 - 318/2.1=2 HA LEU 84 - QD1 LEU 389 OK 11 61 - 18 - 3020/7.2=3, 318/2.1=2, 3.6/1951=2, ~2999=1...(7) HA LYS 80 - QD1 LEU 345 OK 11 65 - 17 - 2861/2.1=2, ~2860=2, ~2849=2, 283/2.1=2...(8) HA LEU 84 - QD1 LEU 45 OK 11 100 - 11 - 318/2.1=1 HA LYS 80 - QD1 LEU 45 OK 11 65 - 17 - 2861/2.1=2, ~2860=2, ~2849=2, 283/2.1=2...(7) HA LEU 84 - QD1 LEU 89 OK 10 61 - 17 - 3020/7.4=3, 318/2.1=2, 3.6/1951=2, ~2999=1...(6) HA2 GLY 94 - QD1 LEU 345 poor 9 71 - 12 - ~1177=1 HA2 GLY 94 - QD1 LEU 45 poor 9 71 - 12 - ~1177=1 HA LEU 62 - QD1 LEU 389 poor 8 47 - 17 - 749=2, 764/2.1=1, 2287/3.1=1, 411/4.9=1 HA LEU 62 - QD1 LEU 89 poor 8 47 - 16 - 749=2, 764/2.1=1, 411/4.8=1, 2287/3.1=1 HA LEU 93 - QD1 LEU 389 lone 5 56 - 9 - 1866/4.9=1 HA LEU 93 - QD1 LEU 89 lone 5 56 - 8 - 1866/4.8=1 HA3 GLY 94 - QD1 LEU 389 lone 4 59 - 7 - HA3 GLY 94 - QD1 LEU 89 lone 4 59 - 7 - HA2 GLY 94 - QD1 LEU 389 lone 2 36 - 7 - HA2 GLY 94 - QD1 LEU 89 lone 2 36 - 6 - HA LYS 80 - QD1 LEU 389 lone 2 33 - 5 - HA LYS 80 - QD1 LEU 89 lone 1 33 - 4 - Peak 762 from c13no.peaks (0.73, 0.73, 23.40 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 45 + QD2 LEU 45 OK 100 100 - 100 QD2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 Peak 764 from c13no.peaks (3.76, 0.73, 23.40 ppm; 2.89 A): 5 out of 28 assignments used, quality = 0.89: * HA LEU 45 + QD2 LEU 45 OK 63 100 - 63 - 4.0=38, 3.0/1942=7, 749/2.1=5, 748/2.1=4...(16) HA LEU 45 + QD2 LEU 345 OK 47 100 - 47 - 750=6, 3.0/1942=4, 749/2.1=3, ~688=3...(25) HA LEU 62 + QD2 LEU 345 OK 17 87 - 20 - 750=2, 3.0/1953=1, 749/2.1=1, 755/3.1=1 HA LEU 62 + QD2 LEU 45 OK 17 87 - 20 - 750=2, 3.0/1953=1, 749/2.1=1, 755/3.1=1 HA LEU 45 + QD2 LEU 389 OK 15 98 - 15 - 750=2, 3.0/1942=2, 3.7/1937=1, 749/2.1=1 HA LEU 45 - QD2 LEU 89 OK 15 98 - 15 - 750=2, 3.0/1942=2, 3.7/1937=1, 749/2.1=1 HA LEU 84 - QD2 LEU 389 OK 14 98 - 15 - 318=2, 3020/7.2=2, 2.5/322=1 HA LEU 93 - QD2 LEU 345 OK 14 97 - 14 - 3274/2.1=2, 391/2.1=2, 755/3.1=1 HA LEU 84 - QD2 LEU 89 OK 14 98 - 14 - 318=2, 3020/7.4=1, 2.5/322=1 HA LEU 93 - QD2 LEU 45 OK 14 97 - 14 - 3274/2.1=2, 391/2.1=2, 755/3.1=1 HA LEU 84 - QD2 LEU 345 OK 11 100 - 10 - 318=1 HA LEU 84 - QD2 LEU 45 OK 11 100 - 10 - 318=1 HA LEU 62 - QD2 LEU 389 poor 10 83 - 12 - 750=1 HA LEU 62 - QD2 LEU 89 poor 9 83 - 11 - 750=1 HA LYS 80 - QD2 LEU 345 poor 9 65 - 14 - 3.0/2860=2, 3.0/2849=2, 4.4/2853=1, 283/2.1=1 HA LYS 80 - QD2 LEU 45 poor 9 65 - 13 - 3.0/2860=2, 3.0/2849=2, 4.4/2853=1, 283/2.1=1 HA3 GLY 94 - QD2 LEU 345 lone 7 99 - 7 - HA3 GLY 94 - QD2 LEU 45 lone 7 99 - 7 - HA LEU 93 - QD2 LEU 389 lone 5 94 - 6 - HA LEU 93 - QD2 LEU 89 lone 5 94 - 6 - HA2 GLY 94 - QD2 LEU 345 lone 4 71 - 6 - HA2 GLY 94 - QD2 LEU 45 lone 4 71 - 6 - HA3 GLY 94 - QD2 LEU 389 lone 4 97 - 4 - HA3 GLY 94 - QD2 LEU 89 lone 4 97 - 4 - HA LYS 80 - QD2 LEU 389 lone 3 62 - 5 - HA LYS 80 - QD2 LEU 89 lone 3 62 - 5 - HA2 GLY 94 - QD2 LEU 389 lone 2 67 - 4 - HA2 GLY 94 - QD2 LEU 89 lone 2 67 - 4 - Peak 767 from c13no.peaks (1.31, 1.31, 42.19 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 62 + HB3 LEU 62 OK 100 100 - 100 Peak 769 from c13no.peaks (3.78, 1.31, 42.19 ppm; 3.97 A): 2 out of 22 assignments used, quality = 1.00: * HA LEU 62 + HB3 LEU 62 OK 100 100 - 100 - 3.0=100 HA LEU 62 + HB3 LEU 362 OK 86 100 - 86 - 2287=12, 4.0/770=10, 3.0/885=8, 4.3/2283=8...(46) HD3 PRO 112 - HB3 LEU 362 OK 37 71 - 52 - ~3748=5, ~3750=5, ~3791=5, ~3792=5...(22) HD3 PRO 112 - HB3 LEU 62 OK 37 71 - 52 - ~3748=5, ~3750=5, ~3791=5, ~3792=5...(22) HA LEU 45 - HB3 LEU 362 OK 36 87 - 42 - 2287=4, 3.0/2286=3, 146/3.1=3, 147/3.1=2...(20) HA LEU 45 - HB3 LEU 62 OK 36 87 - 41 - 2287=4, 3.0/2286=3, 146/3.1=3, 147/3.1=2...(20) HA GLU 113 - HB3 LEU 362 OK 34 89 - 39 - 3837/3.1=8, 3836/3.1=5, ~1274=4, ~2307=3...(16) HA GLU 113 - HB3 LEU 62 OK 34 89 - 38 - 3837/3.1=8, 3836/3.1=5, ~1274=4, ~2307=3...(15) HA LEU 84 - HB3 LEU 362 OK 19 87 - 22 - 2940/3.1=3, ~2939=2, 2.5/2285=2, ~1081=2...(8) HA LEU 84 - HB3 LEU 62 OK 19 87 - 21 - 2940/3.1=3, 2.5/2285=2, ~2939=2, ~1081=2...(8) HA2 GLY 94 - HB3 LEU 362 OK 17 99 - 17 - 3309/4.0=2, 3.0/2296=1, 779/3.1=1, 5.9/1877=1 HA2 GLY 94 - HB3 LEU 62 OK 16 99 - 16 - 3309/3.8=2, 3.0/2296=1, 779/3.1=1 HA ARG 66 - HB3 LEU 362 OK 14 85 - 17 - ~948=3, 3837/3.1=2, 3836/3.1=2, ~2293=1...(8) HA LEU 93 - HB3 LEU 362 OK 14 60 - 24 - ~1173=3, 3.0/1877=2, ~2313=2, ~2300=1...(8) HA ARG 66 - HB3 LEU 62 OK 14 85 - 17 - ~948=2, 3837/3.1=2, 3836/3.1=2, ~2293=1...(7) HA LEU 93 - HB3 LEU 62 OK 14 60 - 23 - ~1173=3, 3.0/1877=2, ~2313=2, ~2300=1...(8) HA3 GLY 94 - HB3 LEU 362 OK 11 73 - 15 - 3305/4.0=1, 3.0/2296=1, 943/2.9=1, 5.9/1877=1 HA3 GLY 94 - HB3 LEU 62 OK 11 73 - 14 - 3305/3.8=1, 3.0/2296=1 HA LYS 80 - HB3 LEU 362 lone 8 98 - 8 - HA LYS 80 - HB3 LEU 62 lone 7 98 - 7 - HA VAL 104 - HB3 LEU 362 lone 2 90 - 2 - HA VAL 104 - HB3 LEU 62 lone 2 90 - 2 - Peak 770 from c13no.peaks (0.48, 1.31, 42.19 ppm; 3.86 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 62 + HB3 LEU 62 OK 100 100 - 100 - 3.1=100 QD1 LEU 62 + HB3 LEU 362 OK 91 100 - 91 - 2260/3.1=14, 2.1/2283=14, 2271=12, 151/1.8=12...(45) ?HB3 LEU 73 - HB3 LEU 362 OK 11 68 - 16 - 2279/3.0=2, 2260/3.1=2, 889/4.0=2, 151/1.8=2...(7) ?HB3 LEU 73 - HB3 LEU 62 OK 11 68 - 16 - 2260/3.1=2, 2279/3.0=2, 889/3.8=2, 151/1.8=2...(7) 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): 6 out of 22 assignments used, quality = 1.00: * HA LEU 62 + HG LEU 62 OK 100 100 - 100 - 4.3=100 HA LEU 62 + HG LEU 362 OK 89 100 - 89 - 3.0/2283=14, 146/2.1=12, 4.0/2279=11, 3.0/884=11...(33) HA GLU 113 + HG LEU 362 OK 52 89 - 58 - 3837/2.1=12, ~1274=7, 3836/2.1=7, 2.9/1270=6...(17) HA GLU 113 + HG LEU 62 OK 51 89 - 57 - 3837/2.1=12, ~1274=7, 3836/2.1=7, 2.9/1270=6...(17) HD3 PRO 112 + HG LEU 362 OK 50 71 - 71 - 3.6/3742=9, ~3748=9, ~3791=8, ~3792=8...(22) HD3 PRO 112 + HG LEU 62 OK 50 71 - 71 - 3.6/3742=9, ~3748=9, ~3791=8, ~3792=8...(23) HA LEU 45 - HG LEU 362 OK 42 87 - 48 - 146/2.1=5, 3.0/2281=3, 2287/3.0=3, 147/2.1=3...(28) HA LEU 45 - HG LEU 62 OK 41 87 - 48 - 146/2.1=5, 3.0/2281=3, 2287/3.0=3, 147/2.1=3...(27) HA2 GLY 94 - HG LEU 362 OK 27 99 - 27 - 5.9/2300=2, 3.0/2299=2, 3309/5.3=2, 8.8/2298=2...(11) HA2 GLY 94 - HG LEU 62 OK 26 99 - 26 - 5.9/2300=2, 3309/5.0=2, 3.0/2299=2, 8.8/2298=2...(11) HA LEU 93 - HG LEU 362 OK 22 60 - 37 - ~1173=5, 3.0/2300=4, 6.1/2298=3, ~2313=3...(17) HA LEU 93 - HG LEU 62 OK 22 60 - 36 - ~1173=4, 3.0/2300=4, 6.1/2298=3, ~2313=3...(17) HA LEU 84 - HG LEU 362 OK 21 87 - 24 - 2940/2.1=5, ~2939=4, ~1081=3, 2.5/2281=2...(11) HA LEU 84 - HG LEU 62 OK 20 87 - 23 - 2940/2.1=5, ~2939=3, ~1081=3, 2.5/2281=2...(11) HA3 GLY 94 - HG LEU 362 OK 19 73 - 25 - 5.9/2300=2, 3.0/2299=2, 8.8/2298=2, ~2311=1...(10) HA3 GLY 94 - HG LEU 62 OK 18 73 - 25 - 5.9/2300=2, 3.0/2299=2, 8.8/2298=2, ~2311=1...(9) HA ARG 66 - HG LEU 362 OK 17 85 - 20 - ~948=4, 3837/2.1=2, 3836/2.1=2, ~2306=2...(8) HA ARG 66 - HG LEU 62 OK 16 85 - 19 - ~948=4, 3837/2.1=2, 3836/2.1=2, ~2306=2...(8) HA LYS 80 - HG LEU 362 lone 8 98 - 8 - HA LYS 80 - HG LEU 62 lone 8 98 - 8 - HA VAL 104 - HG LEU 362 lone 4 90 - 4 - HA VAL 104 - HG LEU 62 lone 4 90 - 4 - Peak 778 from c13no.peaks (3.78, 0.48, 25.37 ppm; 3.62 A): 4 out of 22 assignments used, quality = 0.99: * HA LEU 62 + QD1 LEU 62 OK 89 100 - 89 - 4.0=75, 3.0/889=12, 3.6/905=9, 147/2.1=8...(18) HA LEU 62 + QD1 LEU 362 OK 79 100 - 79 - 3.0/770=11, 3.0/889=11, 146=10, 4.0/2260=9...(33) HA GLU 113 + QD1 LEU 362 OK 52 89 - 59 - 3837=11, 2.9/1274=7, 3.6/3832=6, 3.6/3835=6...(18) HA GLU 113 + QD1 LEU 62 OK 52 89 - 58 - 3837=11, 2.9/1274=7, 3.6/3832=6, 3.6/3835=6...(19) HD3 PRO 112 - QD1 LEU 362 OK 43 71 - 60 - 3.0/3791=9, 3.0/3792=8, 2.3/3748=7, 2.3/3750=6...(21) HD3 PRO 112 - QD1 LEU 62 OK 42 71 - 60 - 3.0/3791=8, 3.0/3792=8, 2.3/3748=7, 2.3/3750=6...(21) HA LEU 45 - QD1 LEU 62 OK 29 87 - 33 - 146=4, 3.0/151=4, 3.0/2272=3, 147/2.1=2...(13) HA LEU 45 - QD1 LEU 362 OK 29 87 - 33 - 146=4, 3.0/151=4, 3.0/2272=3, 147/2.1=2...(13) HA2 GLY 94 - QD1 LEU 362 OK 16 99 - 17 - 3309/4.7=1, 3.0/2303=1, 779/2.1=1, 5.9/2304=1 HA2 GLY 94 - QD1 LEU 62 OK 16 99 - 16 - 3309/4.4=1, 3.0/2303=1, 779/2.1=1 HA ARG 66 - QD1 LEU 362 OK 15 85 - 18 - ~948=3, 5.8/2306=2, 3837=2, 3.0/2306=2...(6) HA ARG 66 - QD1 LEU 62 OK 15 85 - 17 - ~948=3, 3837=2, 5.8/2306=2, 3.0/2306=2...(6) HA LEU 93 - QD1 LEU 362 OK 15 60 - 24 - ~1173=3, 3.0/2304=2, 6.3/2277=2, ~2313=2...(11) HA LEU 93 - QD1 LEU 62 OK 14 60 - 24 - ~1173=3, 6.3/2277=2, 3.0/2304=2, ~2313=2...(11) HA LEU 84 - QD1 LEU 362 OK 14 87 - 16 - 2940/2.1=3, ~2939=2, 2.5/2273=2, ~1081=2 HA LEU 84 - QD1 LEU 62 OK 13 87 - 15 - 2940/2.1=3, ~2939=2, 2.5/2273=2, ~1081=2 HA3 GLY 94 - QD1 LEU 362 OK 11 73 - 14 - 3.0/2303=1, 5.9/2304=1 HA3 GLY 94 - QD1 LEU 62 OK 10 73 - 14 - 3.0/2303=1 HA LYS 80 - QD1 LEU 362 lone 6 98 - 6 - HA LYS 80 - QD1 LEU 62 lone 6 98 - 6 - HA VAL 104 - QD1 LEU 62 lone 3 90 - 3 - HA VAL 104 - QD1 LEU 362 lone 3 90 - 3 - Peak 779 from c13no.peaks (3.78, 0.29, 24.07 ppm; 3.15 A): 4 out of 22 assignments used, quality = 0.96: * HA LEU 62 + QD2 LEU 62 OK 71 100 - 71 - 4.0=49, 3.0/888=7, ~889=5, 3.6/904=5...(15) HA LEU 62 + QD2 LEU 362 OK 67 100 - 68 - 147=7, 4.0/2260=7, 3.0/2264=7, 146/2.1=6...(31) HA GLU 113 + QD2 LEU 362 OK 38 89 - 43 - 3837/2.1=7, 3836=4, 2.9/2316=4, ~1274=3...(19) HA GLU 113 + QD2 LEU 62 OK 38 89 - 43 - 3837/2.1=6, 2.9/2316=4, 3836=4, ~1274=3...(17) HD3 PRO 112 - QD2 LEU 362 OK 33 71 - 47 - 2.3/3747=5, 3.0/3752=5, 3.0/3751=4, ~3748=4...(18) HD3 PRO 112 - QD2 LEU 62 OK 33 71 - 46 - 2.3/3747=5, 3.0/3752=5, 3.0/3751=4, 3.6/3746=4...(18) HA LEU 45 - QD2 LEU 362 OK 24 87 - 28 - 147=3, 146/2.1=2, 3.0/2263=2, 2287/3.1=2...(9) HA LEU 45 - QD2 LEU 62 OK 24 87 - 28 - 147=3, 146/2.1=2, 3.0/2263=2, 2287/3.1=2...(9) HA LEU 84 - QD2 LEU 362 OK 20 87 - 23 - 2.5/2939=3, 4.0/2997=2, 2940=2, 3.7/2993=2 HA LEU 84 - QD2 LEU 62 OK 20 87 - 23 - 2.5/2939=2, 4.0/2997=2, 2940=2, 3.7/2993=2 HA ARG 66 - QD2 LEU 362 OK 18 85 - 22 - 3.0/948=3, 5.8/2315=3, 6.3/2361=1, 3837/2.1=1...(7) HA ARG 66 - QD2 LEU 62 OK 18 85 - 21 - 3.0/948=2, 5.8/2315=2, 6.3/2361=1, 3837/2.1=1...(7) HA2 GLY 94 - QD2 LEU 362 OK 15 99 - 15 - 5.9/1173=2, 3.0/2311=1 HA LEU 93 - QD2 LEU 362 OK 15 60 - 25 - 6.3/2317=3, 3.0/1173=3, 6.1/147=2, 5.4/3228=2...(10) HA LEU 93 - QD2 LEU 62 OK 15 60 - 24 - 6.3/2317=3, 3.0/1173=3, 6.1/147=2, 5.4/3228=2...(10) HA2 GLY 94 - QD2 LEU 62 OK 15 99 - 15 - 5.9/1173=2 HA3 GLY 94 - QD2 LEU 362 poor 10 73 - 14 - 5.9/1173=2, 3.0/2311=1 HA3 GLY 94 - QD2 LEU 62 poor 10 73 - 13 - 5.9/1173=2 HA LYS 80 - QD2 LEU 362 lone 7 98 - 7 - HA LYS 80 - QD2 LEU 62 lone 7 98 - 7 - HA VAL 104 - QD2 LEU 362 lone 2 90 - 3 - HA VAL 104 - QD2 LEU 62 lone 2 90 - 3 - Peak 780 from c13no.peaks (1.75, 0.29, 24.07 ppm; 3.54 A): 2 out of 28 assignments used, quality = 1.00: * HB2 LEU 62 + QD2 LEU 62 OK 100 100 - 100 - 3.1=100 HB2 LEU 62 + QD2 LEU 362 OK 84 100 - 85 - 3.1/2260=12, 1.8/2264=12, 151/2.1=9, ~770=8...(40) HB2 LEU 45 - QD2 LEU 62 OK 38 100 - 38 - 151/2.1=4, 1.8/2263=4, 152=3, 2286/3.1=3...(13) HB2 LEU 45 - QD2 LEU 362 OK 38 100 - 38 - 151/2.1=4, 1.8/2263=4, 152=3, 2286/3.1=3...(13) QB LEU 84 - QD2 LEU 362 OK 37 100 - 38 - 2.3/2997=5, 2939=4, 2.5/2993=4, 2.5/2940=3...(12) QB LEU 84 - QD2 LEU 62 OK 37 100 - 37 - 2.3/2997=5, 2939=4, 2.5/2993=3, 2.5/2940=3...(11) HB2 LEU 86 - QD2 LEU 362 OK 24 96 - 25 - 4.1/1103=2, 3.2/1100=2, 3.1/2262=2, 6.0/3130=1...(6) HB2 LEU 86 - QD2 LEU 62 OK 24 96 - 25 - 4.1/1103=2, 3.2/1100=2, 3.1/2262=2, 6.8/1124=1...(7) QE MET 83 - QD2 LEU 362 OK 18 81 - 22 - 1635=4, 3.3/2955=2, 4.2/2963=2, 4.2/2969=2...(6) QE MET 83 - QD2 LEU 62 OK 17 81 - 22 - 1635=4, 3.3/2955=2, 4.2/2963=1, 4.2/2969=1...(6) HG LEU 89 - QD2 LEU 362 OK 17 81 - 21 - 3.7/3177=3, 5.2/1133=2, 7.1/3148=1, 5.5/2311=1 HG LEU 89 - QD2 LEU 62 OK 17 81 - 21 - 3.7/3177=3, 5.2/1133=2, 7.1/3148=1, 5.5/2311=1 HG3 PRO 109 - QD2 LEU 362 OK 13 100 - 13 - ~3686=1, 2.3/2265=1, ~3671=1 HG3 PRO 109 - QD2 LEU 62 OK 13 100 - 13 - ~3686=1, 2.3/2265=1, ~3671=1 QD LYS 80 - QD2 LEU 362 lone 8 97 - 9 - QD LYS 80 - QD2 LEU 62 lone 8 97 - 8 - HG2 ARG 70 - QD2 LEU 362 lone 5 99 - 5 - HG2 ARG 70 - QD2 LEU 62 lone 5 99 - 5 - HB2 ARG 108 - QD2 LEU 62 lone 3 97 - 3 - HB2 ARG 108 - QD2 LEU 362 lone 3 97 - 3 - HG2 ARG 78 - QD2 LEU 362 lone 3 90 - 3 - HG2 ARG 78 - QD2 LEU 62 lone 3 90 - 3 - HG3 ARG 103 - QD2 LEU 362 lone 2 98 - 2 - HG3 ARG 103 - QD2 LEU 62 lone 2 98 - 2 - HG3 ARG 123 - QD2 LEU 362 lone 2 100 - 2 - HG3 ARG 123 - QD2 LEU 62 lone 2 100 - 2 - ?HB3 LEU 73 - QD2 LEU 62 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 362 lone 0 28 - 0 - 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): 2 out of 12 assignments used, quality = 1.00: * HA LEU 65 + HG LEU 65 OK 100 100 - 100 - 4.3=100 HA LEU 65 + HG LEU 365 OK 92 100 - 92 - 168/2.1=17, 166=12, 3.0/2393=12, 792/2.1=11...(35) HA LEU 89 - HG LEU 365 OK 38 87 - 44 - 793/2.1=5, 792/2.1=5, 175/3.0=4, 2.9/2376=4...(17) HA LEU 89 - HG LEU 65 OK 37 87 - 43 - 793/2.1=5, 792/2.1=5, 175/3.0=4, 2.9/2376=4...(17) HA ALA 115 - HG LEU 365 OK 16 85 - 19 - ~1680=4, ~1287=3, 792/2.1=2, 793/2.1=2...(7) HA ALA 115 - HG LEU 65 OK 16 85 - 18 - ~1680=4, ~1287=3, 792/2.1=2, 793/2.1=2...(7) HA ALA 116 - HG LEU 365 OK 14 99 - 14 - 792/2.1=2, ~979=2, 169/3.0=2, 793/2.1=1...(6) HA ALA 116 - HG LEU 65 OK 14 99 - 14 - 792/2.1=2, ~979=2, 169/3.0=1, 793/2.1=1...(6) QD PRO 38 - HG LEU 365 lone 5 97 - 5 - QD PRO 38 - HG LEU 65 lone 5 97 - 5 - HD2 PRO 98 - HG LEU 365 lone 2 83 - 3 - HD2 PRO 98 - HG LEU 65 lone 2 83 - 3 - Peak 786 from c13no.peaks (0.60, 0.98, 27.31 ppm; 4.00 A): 2 out of 6 assignments used, quality = 1.00: * QD2 LEU 65 + HG LEU 65 OK 100 100 - 100 - 2.1=100 QD2 LEU 65 + HG LEU 365 OK 87 100 - 87 - 2372=11, 180/3.0=10, 168/3.7=10, 2373/2.1=10...(37) HG2 ARG 44 - HG LEU 365 OK 40 99 - 40 - 174/3.0=4, 180/3.0=4, 4.0/2393=4, 2.9/2375=4...(16) HG2 ARG 44 - HG LEU 65 OK 39 99 - 39 - 174/3.0=4, 180/3.0=4, 4.0/2393=4, 2.9/2375=3...(16) ?HB3 LEU 73 - HG LEU 365 lone 3 83 - 4 - ?HB3 LEU 73 - HG LEU 65 lone 3 83 - 3 - Peak 788 from c13no.peaks (0.75, 0.75, 26.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 65 + QD1 LEU 65 OK 100 100 - 100 Peak 789 from c13no.peaks (0.60, 0.60, 25.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 65 + QD2 LEU 65 OK 100 100 - 100 Peak 792 from c13no.peaks (3.92, 0.75, 26.34 ppm; 3.84 A): 2 out of 12 assignments used, quality = 1.00: * HA LEU 65 + QD1 LEU 65 OK 100 100 - 100 - 3.7=100 HA LEU 65 + QD1 LEU 365 OK 85 100 - 85 - 168/2.1=14, 167=12, 3.0/2400=9, 166/2.1=8...(38) HA LEU 89 - QD1 LEU 365 OK 36 87 - 41 - 793/2.1=4, 3.0/1132=3, 2.9/2357=3, 175/3.1=3...(18) HA LEU 89 - QD1 LEU 65 OK 35 87 - 40 - 793/2.1=4, 3.0/1132=3, 2.9/2357=3, 175/3.1=3...(18) HA ALA 115 - QD1 LEU 365 OK 17 85 - 20 - 2.1/1680=5, 2.9/1287=4, 3.6/979=2, 793/2.1=1...(6) HA ALA 115 - QD1 LEU 65 OK 17 85 - 20 - 2.1/1680=5, 2.9/1287=4, 3.6/979=2, 793/2.1=1...(6) HA ALA 116 - QD1 LEU 365 OK 15 99 - 15 - 5.0/1680=2, 3.0/979=2, 6.3/1287=1, 793/2.1=1...(6) HA ALA 116 - QD1 LEU 65 OK 15 99 - 15 - 5.0/1680=2, 3.0/979=2, 6.3/1287=1, 793/2.1=1...(6) QD PRO 38 - QD1 LEU 365 lone 4 97 - 4 - QD PRO 38 - QD1 LEU 65 lone 4 97 - 4 - HD2 PRO 98 - QD1 LEU 365 lone 3 83 - 4 - 8.5/1712=1 HD2 PRO 98 - QD1 LEU 65 lone 3 83 - 3 - 8.5/1712=1 Peak 793 from c13no.peaks (3.92, 0.60, 25.69 ppm; 3.41 A): 2 out of 12 assignments used, quality = 0.98: * HA LEU 65 + QD2 LEU 65 OK 89 100 - 89 - 3.7=79, 3.0/937=9, 166/2.1=7, 3.6/947=6...(16) HA LEU 65 + QD2 LEU 365 OK 78 100 - 78 - 168=16, 3.0/937=8, 3.0/180=7, 792/2.1=7...(35) HA LEU 89 - QD2 LEU 365 OK 29 87 - 34 - 5.4/3140=3, 2.9/2371=3, 792/2.1=3, 6.4/1153=2...(16) HA LEU 89 - QD2 LEU 65 OK 29 87 - 33 - 5.4/3140=3, 2.9/2371=3, 792/2.1=3, 6.4/1153=2...(16) HA ALA 115 - QD2 LEU 365 poor 9 85 - 11 - ~1680=2, ~1287=2, 792/2.1=1 HA ALA 115 - QD2 LEU 65 poor 9 85 - 10 - ~1680=2, ~1287=2, 792/2.1=1 HA ALA 116 - QD2 LEU 365 lone 8 99 - 8 - 792/2.1=1 HA ALA 116 - QD2 LEU 65 lone 8 99 - 8 - 792/2.1=1 QD PRO 38 - QD2 LEU 365 lone 3 97 - 3 - HD2 PRO 98 - QD2 LEU 365 lone 3 83 - 3 - 8.5/1711=1 QD PRO 38 - QD2 LEU 65 lone 3 97 - 3 - HD2 PRO 98 - QD2 LEU 65 lone 3 83 - 3 - 8.5/1711=1 Peak 796 from c13no.peaks (1.51, 1.51, 43.23 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 LEU 68 + HB3 LEU 68 OK 100 100 - 100 Peak 800 from c13no.peaks (4.07, 1.51, 43.23 ppm; 4.51 A): 2 out of 16 assignments used, quality = 1.00: * HA LEU 68 + HB3 LEU 68 OK 100 100 - 100 - 3.0=100 HA LEU 68 + HB3 LEU 368 OK 95 100 - 95 - 193/1.8=16, 195/3.1=15, 196/3.1=15, 3.0/2491=14...(38) HA3 GLY 39 - HB3 LEU 368 OK 21 100 - 21 - 2.9/2526=3, 197/1.8=2, ~2522=2, 806/3.1=2...(11) HA3 GLY 39 - HB3 LEU 68 OK 20 100 - 19 - 2.9/2526=2, 197/1.8=2, ~2522=2, 806/3.1=2...(10) HA ALA 43 - HB3 LEU 368 OK 19 83 - 23 - ~1633=5, 1582/3.1=4, ~1528=3, ~2504=3...(7) HA ALA 43 - HB3 LEU 68 OK 19 83 - 23 - ~1633=5, 1582/3.1=4, ~1528=4, ~2504=3...(7) HA LEU 96 - HB3 LEU 368 OK 18 100 - 18 - 197/1.8=2, 3367/4.0=2, 806/3.1=1, 809/3.1=1...(7) HA LEU 96 - HB3 LEU 68 OK 17 100 - 17 - 197/1.8=2, 3367/4.0=2, 806/3.1=1, 809/3.1=1 HD2 PRO 58 - HB3 LEU 368 OK 16 73 - 22 - 2145/3.1=3, ~2156=3, 2.3/2491=2, ~2140=2...(9) HD2 PRO 58 - HB3 LEU 68 OK 15 73 - 21 - 2145/3.1=3, ~2156=3, 2.3/2491=2, ~2140=2...(9) HA ALA 42 - HB3 LEU 368 lone 9 99 - 10 - 1582/3.1=2, ~1526=2 HA ALA 42 - HB3 LEU 68 lone 9 99 - 9 - 1582/3.1=2, ~1526=2 HA GLU 85 - HB3 LEU 368 lone 5 99 - 5 - HA GLU 85 - HB3 LEU 68 lone 5 99 - 5 - HA GLU 114 - HB3 LEU 368 lone 4 83 - 5 - 3874/4.0=1 HA GLU 114 - HB3 LEU 68 lone 4 83 - 5 - 3874/4.0=1 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): 4 out of 32 assignments used, quality = 1.00: * HA LEU 68 + HG LEU 68 OK 87 100 - 87 - 4.3=71, 195/2.1=16, 196/2.1=15, 3.0/2528=8...(15) HA LEU 68 + HG LEU 368 OK 86 100 - 86 - 194=16, 196/2.1=14, 195/2.1=14, 193/3.0=11...(32) HA3 GLY 39 + QG PRO 38 OK 56 99 - 57 - 5.9=26, ~1534=6, 5.3/3=6, 1503/2.2=6...(14) HA3 GLY 39 + QG PRO 338 OK 48 99 - 49 - 5.3/3=6, ~1534=5, 1514/4.8=5, ~640=5...(19) HA ALA 43 - HG LEU 368 OK 17 83 - 20 - 2.1/1528=5, ~1633=5, 1582/2.1=3, ~2504=3...(8) HA ALA 43 - HG LEU 68 OK 17 83 - 20 - 2.1/1528=5, ~1633=4, 1582/2.1=3, ~2504=3...(8) HA3 GLY 39 - HG LEU 368 OK 14 100 - 14 - 806/2.1=1, 809/2.1=1, 2.9/2529=1, 800/3.0=1...(6) HA3 GLY 39 - HG LEU 68 OK 14 100 - 13 - 806/2.1=1, 809/2.1=1, 2.9/2529=1, 800/3.0=1...(6) HA LEU 96 - HG LEU 368 OK 13 100 - 13 - 809/2.1=1, 806/2.1=1, 800/3.0=1, 197/3.0=1 HA LEU 96 - HG LEU 68 OK 13 100 - 13 - 809/2.1=1, 806/2.1=1, 800/3.0=1, 197/3.0=1 HA ALA 42 - QG PRO 38 OK 12 97 - 13 - 2.1/1526=5, ~1517=3, 639/4.8=1 HA LEU 68 - QG PRO 338 OK 12 99 - 12 - 194=2, 3.0/2492=2, 3.0/199=2, 3.9/2501=2...(6) HD2 PRO 58 - HG LEU 368 OK 12 73 - 16 - ~2156=3, 2145/2.1=2, ~2140=2, ~2131=2...(7) HA ALA 42 - QG PRO 338 OK 12 97 - 12 - 2.1/1526=5, ~1517=3 HA LEU 68 - QG PRO 38 OK 12 99 - 12 - 194=2, 3.0/2492=2, 3.0/199=2, 3.9/2501=1 HD2 PRO 58 - HG LEU 68 OK 11 73 - 16 - ~2156=2, 2145/2.1=2, ~2140=2, ~2131=2 HA ALA 42 - HG LEU 368 lone 10 99 - 10 - 2.1/1526=3, 5.0/1528=2, 1582/2.1=2 HA ALA 42 - HG LEU 68 lone 9 99 - 10 - 2.1/1526=3, 5.0/1528=2, 1582/2.1=2 HA LEU 96 - QG PRO 338 lone 7 99 - 7 - 639/4.8=1 HA LEU 96 - QG PRO 38 lone 7 99 - 7 - HA ALA 43 - QG PRO 38 lone 5 81 - 7 - 4.9/1526=2, 2.1/1528=2 HA ALA 43 - QG PRO 338 lone 5 81 - 6 - 4.9/1526=2, 2.1/1528=2 HD2 PRO 58 - QG PRO 338 lone 5 71 - 7 - HD2 PRO 58 - QG PRO 38 lone 5 71 - 7 - HA GLU 85 - HG LEU 368 lone 3 99 - 3 - HA GLU 114 - HG LEU 368 lone 3 83 - 3 - HA GLU 85 - HG LEU 68 lone 3 99 - 3 - HA GLU 114 - HG LEU 68 lone 3 83 - 3 - HA GLU 114 - QG PRO 338 lone 1 81 - 2 - HA GLU 114 - QG PRO 38 lone 1 81 - 2 - HA GLU 85 - QG PRO 338 lone 1 98 - 1 - HA GLU 85 - QG PRO 38 lone 1 98 - 1 - 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): 2 out of 16 assignments used, quality = 1.00: * HA LEU 68 + QD1 LEU 68 OK 100 100 - 100 - 3.9=100 HA LEU 68 + QD1 LEU 368 OK 90 100 - 90 - 195=20, 196/2.1=16, 3.0/2490=12, 3.0/2500=12...(33) HA ALA 43 - QD1 LEU 368 OK 18 83 - 21 - ~1633=5, 1582/2.1=4, ~1528=4, ~2504=3...(8) HA ALA 43 - QD1 LEU 68 OK 17 83 - 21 - ~1633=5, 1582/2.1=4, ~1528=4, ~2504=3...(8) HA3 GLY 39 - QD1 LEU 368 OK 16 100 - 16 - 2.9/2515=2, 809/2.1=2, 800/3.1=1, 197/3.1=1...(6) HA3 GLY 39 - QD1 LEU 68 OK 15 100 - 15 - 2.9/2515=2, 809/2.1=1, 800/3.1=1, 197/3.1=1...(6) HD2 PRO 58 - QD1 LEU 368 OK 15 73 - 20 - ~2156=3, 2145/2.1=3, ~2140=2, ~2131=2...(8) HD2 PRO 58 - QD1 LEU 68 OK 14 73 - 19 - ~2156=3, 2145/2.1=3, ~2140=2, ~2131=2...(8) HA LEU 96 - QD1 LEU 368 OK 14 100 - 14 - 3.0/2509=2, 809/2.1=1, 3367/4.6=1, 800/3.1=1 HA LEU 96 - QD1 LEU 68 OK 13 100 - 13 - 3.0/2509=2, 809/2.1=1, 800/3.1=1, 3367/4.8=1 HA ALA 42 - QD1 LEU 368 lone 8 99 - 8 - 1582/2.1=2, ~1526=2 HA ALA 42 - QD1 LEU 68 lone 8 99 - 8 - 1582/2.1=2, ~1526=2 HA GLU 114 - QD1 LEU 368 lone 4 83 - 5 - HA GLU 85 - QD1 LEU 368 lone 4 99 - 4 - HA GLU 114 - QD1 LEU 68 lone 4 83 - 4 - HA GLU 85 - QD1 LEU 68 lone 3 99 - 3 - 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): 5 out of 16 assignments used, quality = 0.91: HA LEU 68 + QD2 LEU 368 OK 65 100 - 65 - 196=13, 195/2.1=9, 194/2.1=6, 193/3.1=6...(25) * HA LEU 68 + QD2 LEU 68 OK 62 100 - 62 - 3.9=41, 195/2.1=9, 194/2.1=7, 3.0/2534=5...(10) HA ALA 43 + QD2 LEU 368 OK 10 83 - 13 - 2.1/1633=4, 1582=2, ~1528=2 HA ALA 43 + QD2 LEU 68 OK 10 83 - 12 - 2.1/1633=4, 1582=2, ~1528=2 HD2 PRO 58 + QD2 LEU 368 OK 10 73 - 14 - 1.8/2156=2, 3.0/2140=2, 3.0/2131=2, 2145=1 HD2 PRO 58 - QD2 LEU 68 poor 10 73 - 13 - 1.8/2156=2, 3.0/2140=2, 3.0/2131=2, 2145=1 HA3 GLY 39 - QD2 LEU 368 lone 7 100 - 7 - HA ALA 42 - QD2 LEU 368 lone 7 99 - 7 - 5.0/1633=2, 1582=1 HA3 GLY 39 - QD2 LEU 68 lone 7 100 - 7 - HA ALA 42 - QD2 LEU 68 lone 7 99 - 7 - 5.0/1633=2 HA LEU 96 - QD2 LEU 368 lone 7 100 - 7 - HA LEU 96 - QD2 LEU 68 lone 6 100 - 6 - HA GLU 85 - QD2 LEU 368 lone 2 99 - 2 - HA GLU 85 - QD2 LEU 68 lone 2 99 - 2 - HA GLU 114 - QD2 LEU 368 lone 2 83 - 2 - HA GLU 114 - QD2 LEU 68 lone 2 83 - 2 - Peak 810 from c13no.peaks (1.82, 1.82, 28.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG LEU 84 + HG LEU 84 OK 100 100 - 100 Peak 812 from c13no.peaks (3.76, 1.82, 28.93 ppm; 3.51 A): 2 out of 14 assignments used, quality = 0.97: * HA LEU 84 + HG LEU 84 OK 93 100 - 93 - 3.7=85, 2.5/321=14, 816/2.1=14, 3.0/3022=11...(10) HA LEU 84 + HG LEU 384 OK 57 100 - 57 - 816/2.1=11, 3.0/3022=10, 317=8, 319/2.5=8...(16) HA LEU 45 - HG LEU 384 lone 10 100 - 10 - 816/2.1=2, 319/2.5=2 HA LEU 45 - HG LEU 84 lone 9 100 - 9 - 816/2.1=2, 319/2.5=2 HA LEU 62 - HG LEU 384 poor 9 87 - 11 - 4.0/2993=2, 816/2.1=2, 319/2.5=2 HA LEU 62 - HG LEU 84 poor 9 87 - 10 - 4.0/2993=2, 816/2.1=2, 319/2.5=2 HA LYS 80 - HG LEU 384 poor 9 65 - 13 - 2861/2.1=2, 2904/5.2=2, 319/2.5=2, 2903/7.9=1...(7) HA LYS 80 - HG LEU 84 poor 8 65 - 12 - 2861/2.1=2, 2904/5.3=2, 319/2.5=2, ~2860=1...(7) HA3 GLY 94 - HG LEU 384 lone 2 99 - 2 - HA LEU 93 - HG LEU 384 lone 2 97 - 2 - HA3 GLY 94 - HG LEU 84 lone 2 99 - 2 - HA LEU 93 - HG LEU 84 lone 2 97 - 2 - HA2 GLY 94 - HG LEU 384 lone 1 71 - 2 - HA2 GLY 94 - HG LEU 84 lone 1 71 - 2 - 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): 8 out of 14 assignments used, quality = 0.91: * HA LEU 84 + QD1 LEU 84 OK 66 100 - 66 - 4.0=41, 812/2.1=10, 3.0/3025=8, 3.6/3024=5...(14) HA LEU 84 + QD1 LEU 384 OK 51 100 - 51 - 318=8, 3.0/3025=7, 812/2.1=6, 319/2.3=6...(21) HA LEU 62 + QD1 LEU 384 OK 11 87 - 12 - 4.0/2997=2, 319/2.3=1, 750=1 HA LEU 45 + QD1 LEU 384 OK 10 100 - 10 - 319/2.3=1, 750=1, 812/2.1=1 HA LEU 62 + QD1 LEU 84 OK 10 87 - 12 - 4.0/2997=2, 319/2.3=1, 750=1 HA LYS 80 + QD1 LEU 384 OK 10 65 - 16 - 3.6/1046=2, 2904/4.7=1, 2861=1, 319/2.3=1...(6) HA LYS 80 + QD1 LEU 84 OK 10 65 - 15 - 3.6/1046=2, 2904/4.5=1, 2861=1, 3.0/2860=1...(6) HA LEU 45 + QD1 LEU 84 OK 10 100 - 10 - 319/2.3=1, 750=1, 812/2.1=1 HA LEU 93 - QD1 LEU 384 lone 3 97 - 3 - HA LEU 93 - QD1 LEU 84 lone 3 97 - 3 - HA3 GLY 94 - QD1 LEU 384 lone 2 99 - 2 - HA3 GLY 94 - QD1 LEU 84 lone 2 99 - 2 - HA2 GLY 94 - QD1 LEU 384 lone 1 71 - 2 - HA2 GLY 94 - QD1 LEU 84 lone 1 71 - 2 - 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): 2 out of 16 assignments used, quality = 1.00: * HA LEU 86 + HB3 LEU 86 OK 100 100 - 100 - 2.9=100 HA LEU 86 + HB3 LEU 386 OK 89 100 - 90 - 3.6/3047=12, 3046=12, 3.6/3083=10, 340/1.8=10...(41) HA ARG 103 - HB3 LEU 86 OK 25 99 - 25 - 3557=4, 340/1.8=3, 825/3.1=2, 827/3.1=2...(7) HA ARG 103 - HB3 LEU 386 OK 23 99 - 24 - 3557=4, 340/1.8=2, 825/3.1=2, 827/3.1=2...(7) HA GLU 76 - HB3 LEU 86 OK 13 100 - 13 - 340/1.8=2, 378/3.2=1, 825/3.1=1, 827/3.1=1 HA GLU 76 - HB3 LEU 386 OK 11 100 - 12 - 340/1.8=2, 825/3.1=1, 827/3.1=1, 378/3.8=1 HA LEU 118 - HB3 LEU 86 OK 10 100 - 10 - 340/1.8=1 HA LEU 118 - HB3 LEU 386 lone 10 100 - 10 - 340/1.8=1 HA GLU 67 - HB3 LEU 86 poor 9 78 - 11 - 3.0/3072=1 HA GLU 67 - HB3 LEU 386 poor 9 78 - 11 - 3.0/3072=1 HA2 GLY 39 - HB3 LEU 86 lone 3 81 - 4 - HA2 GLY 39 - HB3 LEU 386 lone 3 81 - 3 - HA PRO 98 - HB3 LEU 86 lone 2 60 - 3 - HA PRO 98 - HB3 LEU 386 lone 2 60 - 3 - HA3 GLY 57 - HB3 LEU 86 lone 1 87 - 2 - HA3 GLY 57 - HB3 LEU 386 lone 1 87 - 2 - Peak 822 from c13no.peaks (1.81, 1.81, 27.63 ppm; diagonal): 2 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): 2 out of 16 assignments used, quality = 1.00: * HA LEU 86 + QD1 LEU 86 OK 100 100 - 100 - 3.6=100 HA LEU 86 + QD1 LEU 386 OK 85 100 - 86 - 338=15, 3.0/1099=15, 2.9/343=14, 827/2.1=11...(28) HA ARG 103 - QD1 LEU 86 OK 25 99 - 25 - 338=3, 3557/3.1=3, 827/2.1=3, 4.0/3061=2...(10) HA ARG 103 - QD1 LEU 386 OK 24 99 - 25 - 338=3, 827/2.1=2, 3557/3.1=2, 4.0/3061=2...(9) HA GLU 76 - QD1 LEU 86 OK 13 100 - 13 - 6.0/3264=3, 827/2.1=1, 340/3.1=1, 821/3.1=1 HA GLU 76 - QD1 LEU 386 OK 13 100 - 13 - 6.0/3264=3, 827/2.1=1, 340/3.1=1, 821/3.1=1 HA GLU 67 - QD1 LEU 386 poor 9 78 - 12 - HA GLU 67 - QD1 LEU 86 poor 9 78 - 11 - HA LEU 118 - QD1 LEU 86 lone 8 100 - 8 - HA LEU 118 - QD1 LEU 386 lone 8 100 - 8 - HA2 GLY 39 - QD1 LEU 86 lone 5 81 - 6 - 3.7/3062=2 HA2 GLY 39 - QD1 LEU 386 lone 5 81 - 6 - 3.7/3062=2 HA PRO 98 - QD1 LEU 386 lone 2 60 - 3 - HA PRO 98 - QD1 LEU 86 lone 2 60 - 3 - HA3 GLY 57 - QD1 LEU 386 lone 1 87 - 2 - HA3 GLY 57 - QD1 LEU 86 lone 1 87 - 2 - 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): 5 out of 32 assignments used, quality = 0.90: * HA LEU 86 + QD2 LEU 86 OK 66 100 - 66 - 3.6=51, 830/2.1=5, 3.0/3077=4, ~1099=4...(12) HA LEU 86 + QD2 LEU 386 OK 58 100 - 59 - 338/2.1=6, 2.9/3051=5, 339=5, 3.0/3077=4...(28) HA ARG 103 + QD2 LEU 86 OK 13 99 - 13 - 825/2.1=1, 3557/3.1=1, 3559=1 HA ARG 103 + QD2 LEU 386 OK 13 99 - 13 - 825/2.1=1, 3557/3.1=1, 3559=1 HA LEU 118 + QD2 LEU 422 OK 10 78 - 13 - 4004/2.1=3, ~4017=2, ~3989=1 HA LEU 118 - QD2 LEU 122 poor 10 78 - 13 - 4004/2.1=3, ~4017=2, ~3989=1 HA ARG 103 - QD2 LEU 422 poor 9 75 - 11 - 4004/2.1=1, ~3994=1 HA ARG 103 - QD2 LEU 122 poor 8 75 - 11 - 4004/2.1=1, ~3994=1 HA GLU 76 - QD2 LEU 86 lone 7 100 - 7 - HA GLU 76 - QD2 LEU 386 lone 7 100 - 7 - HA GLU 67 - QD2 LEU 386 lone 5 78 - 6 - HA GLU 67 - QD2 LEU 86 lone 5 78 - 6 - HA LEU 118 - QD2 LEU 86 lone 5 100 - 5 - HA LEU 118 - QD2 LEU 386 lone 5 100 - 5 - HA LEU 86 - QD2 LEU 122 lone 2 78 - 2 - HA LEU 86 - QD2 LEU 422 lone 2 78 - 2 - HA GLU 67 - QD2 LEU 122 lone 2 54 - 3 - HA GLU 67 - QD2 LEU 422 lone 2 54 - 3 - HA GLU 76 - QD2 LEU 422 lone 2 78 - 2 - HA GLU 76 - QD2 LEU 122 lone 2 78 - 2 - HA2 GLY 39 - QD2 LEU 86 lone 1 81 - 1 - HA2 GLY 39 - QD2 LEU 386 lone 1 81 - 1 - HA PRO 98 - QD2 LEU 386 lone 1 60 - 2 - HA PRO 98 - QD2 LEU 86 lone 1 60 - 2 - HA3 GLY 57 - QD2 LEU 86 lone 1 87 - 1 - HA3 GLY 57 - QD2 LEU 386 lone 1 87 - 1 - HA PRO 98 - QD2 LEU 422 lone 0 40 - 1 - HA PRO 98 - QD2 LEU 122 lone 0 40 - 1 - HA3 GLY 57 - QD2 LEU 422 lone 0 62 - 1 - HA3 GLY 57 - QD2 LEU 122 lone 0 62 - 1 - HA2 GLY 39 - QD2 LEU 122 lone 0 56 - 1 - HA2 GLY 39 - QD2 LEU 422 lone 0 56 - 1 - Peak 829 from c13no.peaks (0.67, 1.81, 27.63 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 86 + HG LEU 86 OK 100 100 - 100 - 2.1=100 QD1 LEU 86 + HG LEU 386 OK 73 100 - 74 - 343/3.0=11, 3053/3.0=9, 3054=8, 3.1/342=6...(30) QD1 LEU 86 - HG2 ARG 103 OK 11 65 - 16 - 3061/2.5=3, 825/3.8=1, 3054=1 QD1 LEU 86 - HG2 ARG 403 OK 11 65 - 16 - 3061/2.5=3, 825/3.6=2, 3054=1 QD1 LEU 86 - HG2 ARG 123 lone 7 90 - 7 - QD1 LEU 86 - HG2 ARG 423 lone 6 90 - 7 - ?HB3 LEU 73 - HG LEU 86 lone 3 90 - 3 - ?HB3 LEU 73 - HG LEU 386 lone 3 90 - 3 - ?HB3 LEU 73 - HG2 ARG 123 lone 0 77 - 0 - ?HB3 LEU 73 - HG2 ARG 423 lone 0 77 - 0 - ?HB3 LEU 73 - HG2 ARG 403 lone 0 53 - 0 - ?HB3 LEU 73 - HG2 ARG 103 lone 0 53 - 0 - Peak 830 from c13no.peaks (4.19, 1.81, 27.63 ppm; 3.61 A): 3 out of 48 assignments used, quality = 1.00: * HA LEU 86 + HG LEU 86 OK 98 100 - 98 - 3.6=97, 827/2.1=12, 2.9/342=9, 3.6/3076=7...(14) HA LEU 86 + HG LEU 386 OK 81 100 - 81 - 827/2.1=10, 338/2.1=10, 3.6/829=8, 3.6/3076=7...(32) HA ARG 103 + HG2 ARG 103 OK 59 62 - 94 - 3.8=88, 3544/1.8=13, 3.0/448=11, 445/2.5=8...(15) HA ARG 103 - HG2 ARG 403 OK 25 62 - 41 - 3544/1.8=6, 446/3.0=5, 3541/3.0=5, 445/2.5=4...(18) HA ARG 103 - HG LEU 86 OK 17 99 - 17 - 825/2.1=2, 827/2.1=2, 3557/2.9=2, 340/2.9=2 HA ARG 103 - HG LEU 386 OK 17 99 - 17 - 825/2.1=2, 827/2.1=2, 3557/3.0=2, 340/3.0=2 HA LEU 86 - HG2 ARG 103 poor 10 65 - 15 - 446/3.0=2, 3544/1.8=2, 3541/3.0=2, 3552/2.5=1 HA GLU 76 - HG LEU 86 lone 9 100 - 10 - 827/2.1=1, 825/2.1=1, 340/2.9=1, 821/2.9=1 HA GLU 76 - HG LEU 386 lone 9 100 - 9 - 827/2.1=1, 825/2.1=1, 340/3.0=1 HA LEU 86 - HG2 ARG 403 poor 9 65 - 14 - 446/3.0=2, 3544/1.8=2, 3541/3.0=1, 3552/2.5=1 HA LEU 118 - HG2 ARG 123 lone 9 90 - 10 - ~4041=2, 3544/1.8=1, 2.9/4044=1, 8.3/4035=1 HA LEU 118 - HG2 ARG 423 lone 9 90 - 10 - ~4041=2, 3544/1.8=1, 2.9/4044=1, 8.3/4035=1 HA LEU 118 - HG LEU 386 lone 7 100 - 6 - HA LEU 118 - HG LEU 86 lone 6 100 - 6 - HA LEU 86 - HG2 ARG 123 lone 6 90 - 6 - HA LEU 118 - HG2 ARG 403 lone 6 65 - 9 - 3541/3.0=1, 3544/1.8=1, 446/3.0=1, 1857/4.9=1 HA LEU 86 - HG2 ARG 423 lone 6 90 - 6 - HA GLU 67 - HG LEU 386 lone 5 78 - 7 - HA GLU 67 - HG LEU 86 lone 5 78 - 7 - HA LEU 118 - HG2 ARG 103 lone 5 65 - 8 - 3541/3.0=1, 3544/1.8=1, 446/3.0=1 HA PRO 98 - HG2 ARG 403 poor 5 32 - 17 - 3544/1.8=2, 446/3.0=2, 3552/2.5=2, 3448/6.4=2...(9) HA PRO 98 - HG2 ARG 103 poor 5 32 - 16 - 446/3.0=2, 3544/1.8=2, 3552/2.5=2, 3448/6.5=2...(8) HA ARG 103 - HG2 ARG 423 lone 5 87 - 6 - HA ARG 103 - HG2 ARG 123 lone 5 87 - 6 - HA GLU 76 - HG2 ARG 423 lone 4 90 - 4 - HA GLU 76 - HG2 ARG 123 lone 3 90 - 4 - HA GLU 76 - HG2 ARG 403 lone 2 65 - 3 - HA2 GLY 39 - HG LEU 386 lone 2 81 - 2 - HA2 GLY 39 - HG LEU 86 lone 2 81 - 2 - HA GLU 76 - HG2 ARG 103 lone 2 65 - 3 - HA PRO 98 - HG LEU 386 lone 1 60 - 2 - HA PRO 98 - HG LEU 86 lone 1 60 - 2 - HA3 GLY 57 - HG LEU 86 lone 1 87 - 1 - HA3 GLY 57 - HG LEU 386 lone 1 87 - 1 - HA PRO 98 - HG2 ARG 123 lone 1 49 - 2 - HA PRO 98 - HG2 ARG 423 lone 1 49 - 2 - HA GLU 67 - HG2 ARG 403 lone 1 44 - 2 - HA GLU 67 - HG2 ARG 103 lone 1 44 - 2 - HA2 GLY 39 - HG2 ARG 403 lone 1 46 - 1 - HA2 GLY 39 - HG2 ARG 103 lone 1 46 - 1 - HA3 GLY 57 - HG2 ARG 423 lone 1 73 - 1 - HA3 GLY 57 - HG2 ARG 123 lone 1 73 - 1 - HA3 GLY 57 - HG2 ARG 403 lone 1 50 - 1 - HA3 GLY 57 - HG2 ARG 103 lone 1 50 - 1 - HA GLU 67 - HG2 ARG 123 lone 0 65 - 1 - HA GLU 67 - HG2 ARG 423 lone 0 65 - 1 - HA2 GLY 39 - HG2 ARG 123 lone 0 67 - 0 - HA2 GLY 39 - HG2 ARG 423 lone 0 67 - 0 - 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 87 + HB3 LEU 87 OK 100 100 - 100 - 3.0=100 HA LEU 87 + HB3 LEU 387 OK 92 100 - 92 - 838=18, 847/3.1=17, 3.0/3108=16, 350/1.8=14...(32) HA ALA 95 - HB3 LEU 387 OK 16 100 - 16 - 350/1.8=3, 843/3.1=2, 847/3.1=2, 840/3.0=2...(7) HA ALA 95 - HB3 LEU 87 OK 15 100 - 15 - 350/1.8=3, 843/3.1=2, 847/3.1=2, 840/3.0=2...(7) HA GLU 41 - HB3 LEU 387 lone 6 60 - 10 - 350/1.8=1 HA GLU 41 - HB3 LEU 87 lone 6 60 - 10 - 350/1.8=1 HA PRO 38 - HB3 LEU 387 lone 2 68 - 3 - HA PRO 38 - HB3 LEU 87 lone 2 68 - 3 - Peak 837 from c13no.peaks (0.74, 1.69, 42.26 ppm; 3.53 A): 2 out of 12 assignments used, quality = 1.00: * QD1 LEU 87 + HB3 LEU 87 OK 100 100 - 100 - 3.1=100 QD1 LEU 87 + HB3 LEU 387 OK 77 100 - 77 - 3122/1.8=11, 3116/3.1=9, 3096/4.0=9, 843/3.0=8...(30) QD1 LEU 84 - HB3 LEU 387 OK 36 100 - 36 - ~3001=5, 353/1.8=4, 3126/3.0=4, 3109/3.1=3...(18) QD1 LEU 84 - HB3 LEU 87 OK 35 100 - 35 - ~3001=5, 353/1.8=4, 3126/3.0=3, 3109/3.1=3...(17) QD2 LEU 89 - HB3 LEU 87 OK 29 100 - 29 - 8.6=7, ~3129=4, 353/1.8=3, 348/3.0=2...(11) QD2 LEU 89 - HB3 LEU 387 OK 29 100 - 29 - ~3129=6, 353/1.8=3, 7.4/3104=2, 3109/3.1=2...(12) QD1 LEU 65 - HB3 LEU 387 OK 17 93 - 18 - 2362/3.1=2, 353/1.8=2, 3126/3.0=1, ~354=1 QD1 LEU 65 - HB3 LEU 87 OK 17 93 - 18 - 2362/3.1=2, 353/1.8=2, 3126/3.0=1, ~354=1 QD2 LEU 45 - HB3 LEU 387 lone 8 97 - 8 - QD2 LEU 45 - HB3 LEU 87 lone 8 97 - 8 - ?HB3 LEU 73 - HB3 LEU 387 lone 7 95 - 8 - ?HB3 LEU 73 - HB3 LEU 87 lone 7 95 - 8 - Peak 838 from c13no.peaks (1.69, 4.50, 57.82 ppm; 4.07 A): 2 out of 14 assignments used, quality = 1.00: * HB3 LEU 87 + HA LEU 87 OK 100 100 - 100 - 3.0=100 HB3 LEU 87 + HA LEU 387 OK 88 100 - 88 - 835=15, 3.1/847=15, 3108/3.0=14, 1.8/350=12...(31) QB GLN 91 - HA LEU 387 OK 14 100 - 14 - 6.1/407=4, 5.4/3204=4, 3218/3.9=1 QB GLN 91 - HA LEU 87 OK 13 100 - 13 - 6.1/407=4, 5.4/3204=3, 3218/3.9=1 HB3 MET 83 - HA LEU 387 lone 7 68 - 10 - 2960/3.9=2, 2962/3.9=2 HB3 MET 83 - HA LEU 87 lone 7 68 - 10 - 2960/3.9=2, 2962/3.9=2 HB2 ARG 78 - HA LEU 87 lone 4 95 - 4 - HB2 ARG 78 - HA LEU 387 lone 4 95 - 4 - HB3 ARG 108 - HA LEU 87 lone 3 83 - 3 - HB3 ARG 108 - HA LEU 387 lone 3 83 - 3 - QG ARG 124 - HA LEU 387 lone 1 97 - 1 - QG ARG 124 - HA LEU 87 lone 1 97 - 1 - ?HB3 LEU 73 - HA LEU 387 lone 0 36 - 0 - ?HB3 LEU 73 - HA LEU 87 lone 0 36 - 0 - 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): 2 out of 8 assignments used, quality = 1.00: * HA LEU 87 + HG LEU 87 OK 100 100 - 100 - 4.3=100 HA LEU 87 + HG LEU 387 OK 94 100 - 94 - 847/2.1=20, 3.0/3100=20, 843/2.1=15, 838/3.0=14...(33) HA ALA 95 - HG LEU 387 OK 19 100 - 19 - 843/2.1=3, 847/2.1=3, 350/3.0=3, 835/3.0=2...(7) HA ALA 95 - HG LEU 87 OK 18 100 - 18 - 843/2.1=3, 847/2.1=3, 350/3.0=3, 835/3.0=2...(7) HA GLU 41 - HG LEU 387 poor 7 60 - 12 - 3.0/25=1, 350/3.0=1 HA GLU 41 - HG LEU 87 poor 7 60 - 12 - 350/3.0=1, 3.0/25=1 HA PRO 38 - HG LEU 387 lone 2 68 - 3 - HA PRO 38 - HG LEU 87 lone 2 68 - 3 - Peak 842 from c13no.peaks (0.74, 0.74, 27.63 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD1 LEU 87 + QD1 LEU 87 OK 100 100 - 100 Peak 843 from c13no.peaks (4.50, 0.74, 27.63 ppm; 4.38 A): 2 out of 8 assignments used, quality = 1.00: * HA LEU 87 + QD1 LEU 87 OK 100 100 - 100 - 3.9=100 HA LEU 87 + QD1 LEU 387 OK 92 100 - 93 - 847/2.1=20, 3.0/3096=17, 3.6/3098=13, 840/2.1=12...(33) HA ALA 95 - QD1 LEU 387 OK 18 100 - 18 - 847/2.1=3, 840/2.1=3, 2.1/1712=2, 350/3.1=2...(7) HA ALA 95 - QD1 LEU 87 OK 17 100 - 17 - 847/2.1=3, 840/2.1=2, 2.1/1712=2, 350/3.1=2...(7) HA GLU 41 - QD1 LEU 387 lone 6 60 - 9 - HA GLU 41 - QD1 LEU 87 lone 6 60 - 9 - HA PRO 38 - QD1 LEU 387 lone 2 68 - 4 - HA PRO 38 - QD1 LEU 87 lone 2 68 - 3 - 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): 2 out of 8 assignments used, quality = 0.92: * HA LEU 87 + QD2 LEU 87 OK 73 100 - 73 - 3.9=52, 3.0/3091=10, 3.6/3093=7, 348/2.1=6...(14) HA LEU 87 + QD2 LEU 387 OK 71 100 - 71 - 3.0/3091=11, 349=9, 843/2.1=7, 3.6/3093=7...(29) HA ALA 95 - QD2 LEU 387 lone 9 100 - 9 - 843/2.1=1, 840/2.1=1, 350/3.1=1, 835/3.1=1 HA ALA 95 - QD2 LEU 87 lone 9 100 - 9 - 843/2.1=1, 350/3.1=1, 840/2.1=1 HA GLU 41 - QD2 LEU 387 lone 3 60 - 4 - HA GLU 41 - QD2 LEU 87 lone 3 60 - 4 - HA PRO 38 - QD2 LEU 387 lone 1 68 - 2 - HA PRO 38 - QD2 LEU 87 lone 1 68 - 2 - 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): 2 out of 32 assignments used, quality = 1.00: * HA LEU 89 + HB3 LEU 89 OK 100 100 - 100 - 2.9=100 HA LEU 89 + HB3 LEU 389 OK 83 100 - 83 - 364/3.1=10, 866=9, 362/1.8=9, 2.9/3171=8...(37) HA LEU 65 - HB3 LEU 389 OK 37 87 - 43 - 165=4, 3.7/2371=4, 3.0/171=3, 3.6/943=3...(24) HA LEU 65 - HB3 LEU 89 OK 36 87 - 42 - 165=4, 3.7/2371=4, 3.0/171=3, 3.6/943=3...(23) HA ALA 116 - HB3 LEU 389 OK 26 97 - 27 - 3.0/3188=3, 366/1.8=2, 3.6/1891=2, ~3189=2...(15) HA ALA 116 - HB3 LEU 89 OK 25 97 - 26 - 3.0/3188=3, 366/1.8=2, 3.6/1891=2, ~3189=2...(14) HA ALA 115 - HB3 LEU 389 OK 23 100 - 23 - 3.6/3188=2, 366/1.8=2, ~1680=2, ~1287=2...(12) HA ALA 115 - HB3 LEU 89 OK 22 100 - 22 - 3.6/3188=2, 366/1.8=2, ~1680=2, ~1287=2...(10) HA GLN 59 - HB3 LEU 389 OK 11 83 - 13 - 2216/4.2=1, 2.9/3188=1, 451/4.0=1, 366/1.8=1 HA GLN 59 - HB3 LEU 89 OK 11 83 - 13 - 2216/4.6=1, 2.9/3188=1, 451/4.0=1, 366/1.8=1 QD PRO 38 - HB3 LEU 389 OK 10 99 - 10 - 1531/1.8=1 QD PRO 38 - HB3 LEU 89 OK 10 99 - 10 - 1531/1.8=1 HA GLN 82 - HB3 LEU 389 lone 6 89 - 7 - HA GLN 82 - HB3 LEU 89 lone 6 89 - 6 - QA GLY 106 - HB3 LEU 389 lone 6 90 - 6 - ~3199=1, ~3194=1 QA GLY 106 - HB3 LEU 89 lone 6 90 - 6 - ~3199=1, ~3194=1 HA GLN 59 -?HB3 LEU 373 lone 2 36 - 6 - HA GLN 59 -?HB3 LEU 73 lone 2 36 - 5 - HA LEU 89 -?HB3 LEU 373 lone 2 51 - 3 - HA LEU 89 -?HB3 LEU 73 lone 2 51 - 3 - HA LEU 65 -?HB3 LEU 373 lone 2 39 - 4 - HA LEU 65 -?HB3 LEU 73 lone 1 39 - 3 - HA ALA 115 -?HB3 LEU 73 lone 1 51 - 1 - HA ALA 115 -?HB3 LEU 373 lone 1 51 - 1 - HA ALA 116 -?HB3 LEU 73 lone 1 46 - 1 - HA ALA 116 -?HB3 LEU 373 lone 1 46 - 1 - HA GLN 82 -?HB3 LEU 373 lone 0 40 - 1 - HA GLN 82 -?HB3 LEU 73 lone 0 40 - 1 - QD PRO 38 -?HB3 LEU 73 lone 0 48 - 1 - QD PRO 38 -?HB3 LEU 373 lone 0 48 - 1 - QA GLY 106 -?HB3 LEU 73 lone 0 41 - 1 - QA GLY 106 -?HB3 LEU 373 lone 0 41 - 1 - Peak 853 from c13no.peaks (0.81, 1.33, 42.58 ppm; 3.68 A): 2 out of 18 assignments used, quality = 1.00: * QD1 LEU 89 + HB3 LEU 89 OK 100 100 - 100 - 3.1=100 QD1 LEU 89 + HB3 LEU 389 OK 76 100 - 77 - 369/1.8=10, 3178=10, 364/3.0=8, 3181/3.0=8...(37) QD1 LEU 45 - HB3 LEU 389 OK 33 100 - 33 - 369/1.8=4, 3181/3.0=3, 364/3.0=3, 2.1/3184=2...(14) QD1 LEU 45 - HB3 LEU 89 OK 32 100 - 32 - 369/1.8=4, 3181/3.0=3, 364/2.9=3, 2.1/3184=2...(12) HG LEU 73 - HB3 LEU 389 poor 8 73 - 11 - ~3177=1, 369/1.8=1 HG LEU 73 - HB3 LEU 89 poor 8 73 - 11 - ~3177=1, 369/1.8=1 QD2 LEU 93 - HB3 LEU 389 lone 7 87 - 8 - 1147/4.2=1, 7.5/1168=1 QD2 LEU 93 - HB3 LEU 89 lone 6 87 - 7 - 1147/4.6=1, 7.5/1168=1 ?HB3 LEU 73 - HB3 LEU 389 lone 5 98 - 5 - 1147/4.2=2 ?HB3 LEU 73 - HB3 LEU 89 lone 4 98 - 5 - 1147/4.6=2 QD1 LEU 89 -?HB3 LEU 373 lone 1 51 - 2 - QD1 LEU 89 -?HB3 LEU 73 lone 1 51 - 2 - QD1 LEU 45 -?HB3 LEU 373 lone 1 50 - 1 - QD1 LEU 45 -?HB3 LEU 73 lone 1 50 - 1 - QD2 LEU 93 -?HB3 LEU 373 lone 1 39 - 1 - QD2 LEU 93 -?HB3 LEU 73 lone 1 39 - 1 - HG LEU 73 -?HB3 LEU 373 lone 0 31 - 1 - HG LEU 73 -?HB3 LEU 73 lone 0 31 - 1 - 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): 9 out of 32 assignments used, quality = 0.92: * HA LEU 89 + QD2 LEU 89 OK 55 100 - 55 - 4.0=40, 364/2.1=8, 2.9/3184=6, 3.0/3198=4...(7) HA LEU 89 + QD2 LEU 389 OK 50 100 - 50 - 364/2.1=7, 365=5, 2.9/3184=4, 363/2.1=3...(26) HA LEU 65 + QD2 LEU 389 OK 15 87 - 18 - 3.0/3184=2, 167=1, 165/3.1=1, 3.0/173=1...(6) HA LEU 65 + QD2 LEU 89 OK 15 87 - 17 - 3.0/3184=1, 167=1, 165/3.1=1, 3.0/173=1...(6) HA LEU 89 + QD2 LEU 345 OK 15 98 - 15 - 364/2.1=2, 365=2, 2.9/3182=1, 2.9/3184=1...(7) HA LEU 89 + QD2 LEU 45 OK 14 98 - 15 - 364/2.1=2, 365=2, 2.9/3182=1, 2.9/3184=1...(7) HA ALA 115 + QD2 LEU 389 OK 11 100 - 11 - 2.1/1680=2, 2.9/1287=2, 3.6/3198=1, 859/2.1=1 HA ALA 115 + QD2 LEU 89 OK 11 100 - 11 - 2.1/1680=2, 2.9/1287=2, 3.6/3198=1, 859/2.1=1 HA ALA 116 + QD2 LEU 389 OK 10 97 - 11 - 3.0/3198=1, 859/2.1=1 HA ALA 116 - QD2 LEU 89 poor 10 97 - 10 - 3.0/3198=1 HA GLN 59 - QD2 LEU 389 lone 5 83 - 6 - HA GLN 59 - QD2 LEU 89 lone 5 83 - 5 - HA GLN 82 - QD2 LEU 389 lone 4 89 - 5 - HA GLN 82 - QD2 LEU 89 lone 4 89 - 4 - HA GLN 82 - QD2 LEU 345 lone 4 85 - 4 - HA LEU 65 - QD2 LEU 345 lone 4 83 - 4 - HA GLN 82 - QD2 LEU 45 lone 4 85 - 4 - HA LEU 65 - QD2 LEU 45 lone 4 83 - 4 - QD PRO 38 - QD2 LEU 389 lone 4 99 - 3 - QD PRO 38 - QD2 LEU 89 lone 3 99 - 3 - QA GLY 106 - QD2 LEU 389 lone 3 90 - 4 - 2.5/3199=1 QA GLY 106 - QD2 LEU 89 lone 3 90 - 3 - 2.5/3199=1 HA ALA 115 - QD2 LEU 345 lone 2 98 - 2 - HA ALA 115 - QD2 LEU 45 lone 2 98 - 2 - HA ALA 116 - QD2 LEU 345 lone 2 94 - 2 - HA GLN 59 - QD2 LEU 45 lone 2 79 - 2 - HA ALA 116 - QD2 LEU 45 lone 2 94 - 2 - HA GLN 59 - QD2 LEU 345 lone 2 79 - 2 - QA GLY 106 - QD2 LEU 45 lone 1 87 - 1 - QA GLY 106 - QD2 LEU 345 lone 1 87 - 1 - QD PRO 38 - QD2 LEU 45 lone 0 96 - 0 - QD PRO 38 - QD2 LEU 345 lone 0 96 - 0 - Peak 857 from c13no.peaks (0.81, 0.81, 26.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD1 LEU 89 + QD1 LEU 89 OK 100 100 - 100 QD1 LEU 45 + QD1 LEU 45 OK 60 60 - 100 Peak 859 from c13no.peaks (3.94, 0.81, 26.01 ppm; 3.63 A): 2 out of 32 assignments used, quality = 0.94: * HA LEU 89 + QD1 LEU 89 OK 83 100 - 83 - 4.0=76, 856/2.1=9, 3.0/3196=6, ~3184=4...(7) HA LEU 89 + QD1 LEU 389 OK 67 100 - 68 - 364=13, 856/2.1=8, 2.9/369=7, 2.9/853=7...(26) HA LEU 65 - QD1 LEU 389 OK 17 87 - 20 - 856/2.1=2, 165/3.1=2, 3.0/3178=2, 865/2.1=1...(11) HA LEU 65 - QD1 LEU 89 OK 17 87 - 19 - 856/2.1=2, 165/3.1=2, 3.0/3178=2, 865/2.1=1...(11) HA ALA 115 - QD1 LEU 389 OK 16 100 - 16 - ~1680=2, ~1287=2, 856/2.1=2, 3.6/3196=2...(9) HA ALA 116 - QD1 LEU 389 OK 15 97 - 16 - 3.0/3196=2, 856/2.1=2, 865/2.1=1, 366/3.1=1...(8) HA ALA 115 - QD1 LEU 89 OK 15 100 - 15 - ~1680=2, ~1287=2, 856/2.1=2, 3.6/3196=2...(9) HA LEU 89 - QD1 LEU 345 OK 15 61 - 24 - 364=4, 2.9/369=3, 2.9/853=3, 3.7/3181=3...(9) HA LEU 89 - QD1 LEU 45 OK 15 61 - 24 - 364=4, 2.9/369=3, 2.9/853=3, 3.7/3181=3...(8) HA ALA 116 - QD1 LEU 89 OK 15 97 - 15 - 3.0/3196=2, 856/2.1=2, 865/2.1=1, 366/3.1=1...(8) HA GLN 59 - QD1 LEU 389 lone 7 83 - 8 - HA GLN 59 - QD1 LEU 89 lone 6 83 - 8 - QA GLY 106 - QD1 LEU 389 lone 6 90 - 6 - 2.5/3194=2, ~3199=1 QA GLY 106 - QD1 LEU 89 lone 6 90 - 6 - 2.5/3194=2, ~3199=1 QD PRO 38 - QD1 LEU 389 lone 5 99 - 5 - QD PRO 38 - QD1 LEU 89 lone 5 99 - 5 - HA GLN 82 - QD1 LEU 389 lone 3 89 - 3 - HA LEU 65 - QD1 LEU 345 lone 3 47 - 6 - 2386/8.0=2 HA LEU 65 - QD1 LEU 45 lone 3 47 - 6 - 2386/8.1=2 HA GLN 82 - QD1 LEU 89 lone 3 89 - 3 - HA ALA 115 - QD1 LEU 345 lone 2 61 - 3 - HA ALA 115 - QD1 LEU 45 lone 2 61 - 3 - HA ALA 116 - QD1 LEU 345 lone 2 56 - 3 - HA ALA 116 - QD1 LEU 45 lone 2 56 - 3 - HA GLN 59 - QD1 LEU 45 lone 1 44 - 3 - HA GLN 59 - QD1 LEU 345 lone 1 44 - 3 - QA GLY 106 - QD1 LEU 45 lone 1 50 - 2 - QA GLY 106 - QD1 LEU 345 lone 1 50 - 2 - HA GLN 82 - QD1 LEU 345 lone 1 48 - 2 - HA GLN 82 - QD1 LEU 45 lone 1 48 - 2 - QD PRO 38 - QD1 LEU 45 lone 1 58 - 1 - QD PRO 38 - QD1 LEU 345 lone 1 58 - 1 - 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): 2 out of 16 assignments used, quality = 1.00: * HA LEU 89 + HG LEU 89 OK 100 100 - 100 - 3.7=100 HA LEU 89 + HG LEU 389 OK 87 100 - 87 - 364/2.1=13, 3.6/1145=11, 2.9/3176=10, 856/2.1=9...(33) HA LEU 65 - HG LEU 389 OK 28 87 - 32 - 3.0/3173=3, 165/3.0=3, 167/2.1=3, 366/3.0=2...(16) HA ALA 116 - HG LEU 389 OK 27 97 - 28 - 3.0/3187=3, 3.6/3186=3, 366/3.0=2, 852/3.0=2...(15) HA ALA 115 - HG LEU 389 OK 27 100 - 27 - ~1680=3, ~1287=3, 3.6/3187=3, 859/2.1=2...(13) HA LEU 65 - HG LEU 89 OK 27 87 - 31 - 3.0/3173=3, 165/3.0=3, 167/2.1=3, 366/3.0=2...(16) HA ALA 116 - HG LEU 89 OK 26 97 - 27 - 3.0/3187=3, 3.6/3186=3, 366/3.0=2, 852/3.0=2...(15) HA ALA 115 - HG LEU 89 OK 26 100 - 26 - ~1680=3, ~1287=3, 3.6/3187=3, 2.1/1682=2...(13) HA GLN 59 - HG LEU 389 OK 11 83 - 13 - 2216/5.7=1, 2.9/3187=1, 366/3.0=1 HA GLN 59 - HG LEU 89 OK 10 83 - 13 - 2216/5.5=1, 2.9/3187=1 QD PRO 38 - HG LEU 389 lone 9 99 - 9 - 1531/3.0=1, 2.9/3176=1 QD PRO 38 - HG LEU 89 lone 8 99 - 8 - 1531/3.0=1, 2.9/3176=1 QA GLY 106 - HG LEU 389 lone 7 90 - 8 - ~3199=2, ~3194=2 QA GLY 106 - HG LEU 89 lone 7 90 - 8 - ~3199=2, ~3194=2 HA GLN 82 - HG LEU 389 lone 4 89 - 5 - HA GLN 82 - HG LEU 89 lone 4 89 - 5 - Peak 866 from c13no.peaks (1.33, 3.94, 59.00 ppm; 3.81 A): 2 out of 20 assignments used, quality = 1.00: * HB3 LEU 89 + HA LEU 89 OK 100 100 - 100 - 2.9=100 HB3 LEU 89 + HA LEU 389 OK 76 100 - 76 - 3.1/364=8, 1.8/362=8, 852=7, 853/3.7=7...(37) HB3 LEU 86 - HA LEU 389 OK 38 100 - 38 - 1131/3.0=3, 3172/3.0=3, ~1886=3, 3.2/381=3...(21) HB3 LEU 65 - HA LEU 389 OK 37 90 - 41 - 175=3, 3.1/793=3, 3172/3.0=3, 1.8/169=3...(20) HB3 LEU 65 - HA LEU 89 OK 36 90 - 40 - 175=3, 3.1/793=3, 3172/2.9=3, 1.8/169=3...(20) HB3 LEU 86 - HA LEU 89 OK 35 100 - 36 - 3172/2.9=3, ~1886=3, 3.2/381=3, 1131/3.0=3...(20) HB3 LEU 62 - HA LEU 389 OK 21 85 - 25 - 3.1/3177=3, 2297/3.0=2, 2296/3.6=2, ~1133=2...(10) HB3 LEU 62 - HA LEU 89 OK 20 85 - 24 - 3.1/3177=3, 2297/3.0=2, 2296/3.6=2, ~1133=2...(10) HB3 LEU 86 - HA GLN 382 lone 8 81 - 9 - 3.2/381=2, 6.8/385=2, 2999/8.0=1, ~1094=1 HB3 LEU 86 - HA GLN 82 lone 7 81 - 9 - 3.2/381=2, 6.8/385=2, ~1094=1, 2999/8.2=1 HB3 LEU 89 - HA GLN 382 lone 4 83 - 5 - HB3 LEU 89 - HA GLN 82 lone 4 83 - 5 - ?HB3 LEU 73 - HA LEU 389 lone 3 85 - 3 - ?HB3 LEU 73 - HA LEU 89 lone 2 85 - 3 - HB3 LEU 62 - HA GLN 382 lone 2 64 - 4 - 3.1/3177=1 HB3 LEU 62 - HA GLN 82 lone 2 64 - 3 - HB3 LEU 65 - HA GLN 382 lone 2 69 - 3 - HB3 LEU 65 - HA GLN 82 lone 2 69 - 2 - ?HB3 LEU 73 - HA GLN 382 lone 0 63 - 1 - ?HB3 LEU 73 - HA GLN 82 lone 0 63 - 1 - 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): 4 out of 12 assignments used, quality = 1.00: * HA LEU 93 + HB3 LEU 93 OK 100 100 - 100 - 2.9=100 HA LEU 93 + HB3 LEU 393 OK 83 100 - 83 - 875=12, 2.9/3257=9, 391/3.1=9, 388/1.8=9...(43) HA3 GLY 94 + HB3 LEU 93 OK 60 100 - 60 - 6.2=21, 3.0/1178=9, 392/1.8=5, ~1176=5...(18) HA3 GLY 94 + HB3 LEU 393 OK 56 100 - 56 - 3.0/1178=7, 3304/4.6=5, 392/1.8=5, ~1176=4...(25) HA LEU 45 - HB3 LEU 393 OK 28 97 - 29 - 392/1.8=3, 881/3.1=2, 877/3.1=2, 746=2...(12) HA LEU 45 - HB3 LEU 93 OK 27 97 - 28 - 392/1.8=2, 881/3.1=2, 877/3.1=2, 746=2...(11) HA LEU 62 - HB3 LEU 393 OK 14 60 - 23 - 3.0/3282=2, ~3281=1, ~886=1, 392/1.8=1...(9) HA LEU 62 - HB3 LEU 93 OK 13 60 - 22 - 3.0/3282=2, ~3281=1, ~886=1, 392/1.8=1...(7) HA LEU 84 - HB3 LEU 393 lone 5 97 - 5 - HA LEU 84 - HB3 LEU 93 lone 5 97 - 5 - HD3 PRO 126 - HB3 LEU 393 lone 1 83 - 1 - HD3 PRO 126 - HB3 LEU 93 lone 1 83 - 1 - 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): 4 out of 24 assignments used, quality = 1.00: * HA LEU 93 + HG LEU 93 OK 91 100 - 91 - 4.3=78, 391/2.1=13, 3.0/3285=9, 877/2.1=8...(20) HA LEU 93 + HG LEU 393 OK 85 100 - 85 - 389=15, 391/2.1=12, 2.9/3256=9, 3.0/3285=8...(36) HA3 GLY 94 + HG LEU 93 OK 63 100 - 64 - 6.9=19, 881/2.1=7, 877/2.1=5, 5.3/389=5...(19) HA3 GLY 94 + HG LEU 393 OK 59 100 - 60 - 881/2.1=6, 5.3/389=5, 877/2.1=5, 871/3.0=5...(24) HA LEU 45 - HG LEU 393 OK 28 97 - 30 - 881/2.1=3, 877/2.1=3, ~3270=2, 392/3.0=2...(15) HA LEU 45 - HG LEU 93 OK 28 97 - 29 - 881/2.1=3, 877/2.1=3, ~3270=2, 392/3.0=2...(15) HA LEU 93 - QG PRO 75 OK 14 97 - 14 - 389=2, 2.9/3256=2, ~3277=1, 2.9/394=1...(7) HA LEU 62 - HG LEU 393 OK 14 60 - 23 - 3.0/3285=2, ~886=2, ~3294=2, ~3300=2...(12) HA LEU 93 - QG PRO 375 OK 14 97 - 14 - 389=2, 2.9/3256=2, ~3277=1, 2.9/394=1...(7) HA LEU 62 - HG LEU 93 OK 13 60 - 22 - 3.0/3285=2, ~886=2, ~3300=2, ~3294=2...(12) HA LEU 84 - QG PRO 375 lone 8 92 - 9 - 2941/8.1=3, ~2714=2, 2940/8.1=2 HA LEU 84 - QG PRO 75 lone 7 92 - 8 - 2941/8.6=2, ~2714=2, 2940/8.6=1 HA3 GLY 94 - QG PRO 75 lone 6 96 - 6 - HA3 GLY 94 - QG PRO 375 lone 6 96 - 6 - HA LEU 84 - HG LEU 393 lone 6 97 - 6 - HA LEU 84 - HG LEU 93 lone 5 97 - 5 - HA LEU 45 - QG PRO 375 lone 4 92 - 4 - HA LEU 45 - QG PRO 75 lone 4 92 - 4 - HD3 PRO 126 - QG PRO 375 lone 2 77 - 2 - HD3 PRO 126 - QG PRO 75 lone 2 77 - 2 - HA LEU 62 - QG PRO 75 lone 2 55 - 3 - HA LEU 62 - QG PRO 375 lone 1 55 - 3 - HD3 PRO 126 - HG LEU 393 lone 1 83 - 1 - HD3 PRO 126 - HG LEU 93 lone 1 83 - 1 - Peak 875 from c13no.peaks (1.37, 3.75, 57.75 ppm; 3.79 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 93 + HA LEU 93 OK 100 100 - 100 - 2.9=100 HB3 LEU 93 + HA LEU 393 OK 85 100 - 85 - 871=11, 3.1/391=9, 1.8/388=9, 3257/3.0=9...(44) HB3 LEU 45 - HA LEU 393 OK 28 81 - 35 - 3.0/3274=3, 755=3, 3257/3.0=3, 3253/3.9=2...(13) HB3 LEU 45 - HA LEU 93 OK 28 81 - 34 - 3.0/3274=3, 755=3, 3257/2.9=3, 3253/3.9=2...(13) HB3 LEU 65 - HA LEU 393 OK 25 83 - 31 - ~764=5, 765/3.0=3, 1.8/388=3, 3257/3.0=2...(14) HB3 LEU 65 - HA LEU 93 OK 25 83 - 31 - ~764=5, 765/3.0=3, 1.8/388=3, 3257/2.9=2...(14) HG LEU 62 - HA LEU 393 OK 19 73 - 27 - ~1173=3, 2300/3.0=2, ~2313=2, 2298/6.0=2...(9) HG LEU 62 - HA LEU 93 OK 19 73 - 26 - ~1173=3, 2300/3.0=2, ~2313=2, 2298/6.1=2...(9) ?HB3 LEU 73 - HA LEU 393 lone 1 81 - 2 - ?HB3 LEU 73 - HA LEU 93 lone 1 81 - 2 - 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): 4 out of 12 assignments used, quality = 1.00: * HA LEU 93 + QD1 LEU 93 OK 99 100 - 99 - 3.9=98, 391/2.1=13, 2.9/3271=13, 389/2.1=12...(19) HA LEU 93 + QD1 LEU 393 OK 84 100 - 84 - 391/2.1=12, 390=11, 389/2.1=11, 2.9/3254=10...(35) HA3 GLY 94 + QD1 LEU 93 OK 64 100 - 65 - 6.1=26, 3.0/3298=8, 881/2.1=7, ~1180=5...(18) HA3 GLY 94 + QD1 LEU 393 OK 58 100 - 58 - 3.0/3298=7, 881/2.1=6, 3304/4.9=5, ~1180=4...(24) HA LEU 45 - QD1 LEU 393 OK 32 97 - 33 - 3.0/3270=4, 3.0/3252=3, 881/2.1=3, 3.6/668=2...(15) HA LEU 45 - QD1 LEU 93 OK 31 97 - 33 - 3.0/3270=4, 3.0/3252=3, 881/2.1=3, 3.6/668=2...(14) HA LEU 62 - QD1 LEU 393 OK 17 60 - 29 - 3.0/3270=3, 3.0/3300=3, 4.3/3252=2, ~3294=2...(16) HA LEU 62 - QD1 LEU 93 OK 16 60 - 27 - 3.0/3270=3, 3.0/3300=3, 4.3/3252=2, ~3294=2...(13) HA LEU 84 - QD1 LEU 393 lone 7 97 - 7 - 2.5/3270=1 HA LEU 84 - QD1 LEU 93 lone 7 97 - 7 - 2.5/3270=1 HD3 PRO 126 - QD1 LEU 393 lone 1 83 - 2 - HD3 PRO 126 - QD1 LEU 93 lone 1 83 - 2 - 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): 3 out of 12 assignments used, quality = 0.97: * HA LEU 93 + QD2 LEU 93 OK 76 100 - 76 - 3.9=55, 389/2.1=8, 877/2.1=6, 3.0/3294=5...(18) HA LEU 93 + QD2 LEU 393 OK 72 100 - 72 - 391=14, 389/2.1=8, 2.9/3251=7, 2.9/396=6...(33) HA3 GLY 94 + QD2 LEU 93 OK 50 100 - 50 - 6.1=15, 3.0/1180=6, 877/2.1=4, 5.3/391=3...(18) HA3 GLY 94 - QD2 LEU 393 OK 44 100 - 45 - 3.0/1180=5, 3304/4.9=3, 877/2.1=3, 5.3/391=3...(22) HA LEU 45 - QD2 LEU 393 OK 23 97 - 24 - 3.0/3266=3, 3.0/3253=2, 877/2.1=2, 871/3.1=1...(11) HA LEU 45 - QD2 LEU 93 OK 23 97 - 24 - 3.0/3266=3, 3.0/3253=2, 877/2.1=2, 871/3.1=1...(11) HA LEU 62 - QD2 LEU 393 OK 12 60 - 20 - 3.0/3294=2, 3.0/3266=2, ~886=1, 4.3/3253=1...(6) HA LEU 62 - QD2 LEU 93 OK 12 60 - 19 - 3.0/3294=2, 3.0/3266=2, ~886=1, 4.3/3253=1 HA LEU 84 - QD2 LEU 393 lone 5 97 - 5 - HA LEU 84 - QD2 LEU 93 lone 4 97 - 4 - HD3 PRO 126 - QD2 LEU 393 lone 1 83 - 1 - HD3 PRO 126 - QD2 LEU 93 lone 1 83 - 1 - Peak 886 from c13no.peaks (4.19, 0.93, 26.66 ppm; 3.62 A): 2 out of 14 assignments used, quality = 0.98: * HA LEU 118 + QD1 LEU 118 OK 93 100 - 93 - 3.8=86, 887/2.1=15, 888/2.1=10, 2.9/3921=8...(10) HA LEU 118 + QD1 LEU 418 OK 77 100 - 77 - 887/2.1=15, 529=12, 3.0/3928=11, 527/3.1=9...(27) HA ARG 103 - QD1 LEU 418 OK 15 97 - 16 - 887/2.1=2, 3558/3.1=2, 888/2.1=2, 3.6/3922=2...(6) HA ARG 103 - QD1 LEU 118 OK 15 97 - 15 - 887/2.1=2, 3558/3.1=2, 888/2.1=2, 3.6/3922=2...(6) HA LEU 86 - QD1 LEU 418 OK 11 100 - 11 - 887/2.1=2, 5.1/3033=1, 888/2.1=1, 5.4/3032=1 HA LEU 86 - QD1 LEU 118 OK 11 100 - 11 - 887/2.1=2, 5.1/3033=1 HA2 GLY 39 - QD1 LEU 418 lone 7 85 - 8 - 1510/3.1=1 HA2 GLY 39 - QD1 LEU 118 lone 7 85 - 8 - 1510/3.1=1 HA GLU 67 - QD1 LEU 418 lone 6 83 - 8 - HA GLU 67 - QD1 LEU 118 lone 6 83 - 8 - HA GLU 76 - QD1 LEU 418 lone 4 100 - 4 - HA GLU 76 - QD1 LEU 118 lone 4 100 - 4 - HA3 GLY 57 - QD1 LEU 118 lone 3 90 - 3 - HA3 GLY 57 - QD1 LEU 418 lone 3 90 - 3 - Peak 887 from c13no.peaks (4.19, 0.91, 23.43 ppm; 2.75 A): 2 out of 14 assignments used, quality = 0.79: * HA LEU 118 + QD2 LEU 118 OK 55 100 - 55 - 3.8=38, 886/2.1=7, 888/2.1=5, 2.9/3916=4...(10) HA LEU 118 + QD2 LEU 418 OK 54 100 - 54 - 530=8, 3.0/890=7, 529/2.1=6, 527/3.1=5...(25) HA ARG 103 - QD2 LEU 418 lone 9 97 - 9 - 3558/3.1=1, 886/2.1=1, 888/2.1=1 HA ARG 103 - QD2 LEU 118 lone 9 97 - 9 - 3558/3.1=1, 886/2.1=1, 888/2.1=1 HA LEU 86 - QD2 LEU 418 lone 7 100 - 7 - HA LEU 86 - QD2 LEU 118 lone 7 100 - 7 - HA GLU 67 - QD2 LEU 418 lone 3 83 - 4 - HA2 GLY 39 - QD2 LEU 118 lone 3 85 - 4 - HA GLU 67 - QD2 LEU 118 lone 3 83 - 4 - HA2 GLY 39 - QD2 LEU 418 lone 3 85 - 4 - HA GLU 76 - QD2 LEU 418 lone 3 100 - 3 - HA GLU 76 - QD2 LEU 118 lone 3 100 - 3 - HA3 GLY 57 - QD2 LEU 118 lone 2 90 - 2 - HA3 GLY 57 - QD2 LEU 418 lone 2 90 - 2 - Peak 888 from c13no.peaks (4.19, 1.93, 26.98 ppm; 3.94 A): 2 out of 14 assignments used, quality = 0.98: * HA LEU 118 + HG LEU 118 OK 91 100 - 91 - 4.3=79, 887/2.1=16, 886/2.1=14, 2.9/3912=9...(13) HA LEU 118 + HG LEU 418 OK 83 100 - 84 - 887/2.1=16, 528=12, 3.0/3927=12, 527/3.0=11...(29) HA ARG 103 - HG LEU 418 OK 17 97 - 18 - 3558/3.0=3, 887/2.1=3, 886/2.1=2, 531/3.0=2...(6) HA ARG 103 - HG LEU 118 OK 17 97 - 17 - 3558/3.0=3, 887/2.1=3, 886/2.1=2, 531/3.0=2...(6) HA LEU 86 - HG LEU 418 lone 9 100 - 9 - 887/2.1=2, 886/2.1=2, 531/3.0=1, 537/3.0=1 HA LEU 86 - HG LEU 118 lone 9 100 - 9 - 887/2.1=2, 886/2.1=2, 537/3.0=1, 531/3.0=1 HA2 GLY 39 - HG LEU 418 lone 7 85 - 8 - 1510/3.0=1, ~1504=1 HA2 GLY 39 - HG LEU 118 lone 7 85 - 8 - 1510/3.0=1, ~1504=1 HA GLU 67 - HG LEU 418 lone 6 83 - 7 - HA GLU 67 - HG LEU 118 lone 6 83 - 7 - HA GLU 76 - HG LEU 418 lone 4 100 - 4 - HA GLU 76 - HG LEU 118 lone 4 100 - 4 - HA3 GLY 57 - HG LEU 418 lone 4 90 - 4 - HA3 GLY 57 - HG LEU 118 lone 4 90 - 4 - Peak 890 from c13no.peaks (1.47, 0.91, 23.43 ppm; 3.19 A): 2 out of 10 assignments used, quality = 1.00: * HB3 LEU 118 + QD2 LEU 118 OK 100 100 - 100 - 3.1=100 HB3 LEU 118 + QD2 LEU 418 OK 75 100 - 76 - 3928/2.1=11, 3.0/887=10, 3927/2.1=10, 542=9...(36) HG3 ARG 78 - QD2 LEU 418 lone 7 95 - 7 - HG3 ARG 78 - QD2 LEU 118 lone 6 95 - 7 - QB ALA 42 - QD2 LEU 418 lone 6 76 - 8 - 3927/2.1=1 QB ALA 102 - QD2 LEU 418 lone 6 83 - 7 - QB ALA 102 - QD2 LEU 118 lone 6 83 - 7 - QB ALA 42 - QD2 LEU 118 lone 6 76 - 7 - 3927/2.1=1 ?HB3 LEU 73 - QD2 LEU 418 lone 1 68 - 1 - ?HB3 LEU 73 - QD2 LEU 118 lone 1 68 - 1 - 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): 3 out of 16 assignments used, quality = 1.00: * HA LEU 122 + HB3 LEU 122 OK 100 100 - 100 - 3.0=100 HA LEU 122 + HB3 LEU 422 OK 84 100 - 84 - 4001=15, 562/1.8=12, 3.0/3999=10, 3.0/1327=10...(38) HA ARG 123 + HB3 LEU 122 OK 48 90 - 53 - 6.0=18, 2.9/1881=6, ~3985=5, 566/1.8=5...(18) HA ARG 123 - HB3 LEU 422 OK 45 90 - 50 - 2.9/1881=5, 566/1.8=5, 4046/4.6=5, 934/3.1=4...(25) HA ALA 61 - HB3 LEU 422 OK 11 99 - 11 - 6.8/2232=1, 6.0/2234=1 HA ALA 61 - HB3 LEU 122 OK 10 99 - 10 - 6.8/2232=1, 6.0/2234=1 HA ARG 108 - HB3 LEU 422 lone 10 100 - 10 - 3.0/1250=1 HA ARG 108 - HB3 LEU 122 lone 10 100 - 10 - 3.0/1250=1 HB THR 56 - HB3 LEU 422 lone 5 83 - 6 - HB THR 56 - HB3 LEU 122 lone 5 83 - 6 - HA GLN 107 - HB3 LEU 422 lone 4 89 - 5 - 3.6/1250=1 HA GLN 107 - HB3 LEU 122 lone 4 89 - 5 - 3.6/1250=1 HB2 SER 111 - HB3 LEU 422 lone 3 100 - 3 - HB2 SER 111 - HB3 LEU 122 lone 3 100 - 3 - HA2 GLY 110 - HB3 LEU 422 lone 1 57 - 1 - HA2 GLY 110 - HB3 LEU 122 lone 1 57 - 1 - 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): 4 out of 16 assignments used, quality = 1.00: * HA LEU 122 + HG LEU 122 OK 96 100 - 96 - 4.3=82, 934/2.1=13, 933/2.1=11, 3.0/3988=11...(23) HA LEU 122 + HG LEU 422 OK 89 100 - 89 - 563=14, 934/2.1=12, 4001/3.0=12, 562/3.0=11...(33) HA ARG 123 + HG LEU 122 OK 56 90 - 62 - 7.0=19, 933/2.1=6, 2.9/3989=6, 934/2.1=6...(19) HA ARG 123 + HG LEU 422 OK 54 90 - 60 - 933/2.1=6, 4046/4.9=6, 934/2.1=6, 2.9/3989=5...(25) HA ARG 108 - HG LEU 422 OK 13 100 - 13 - 933/2.1=2, 3.0/1248=1, 934/2.1=1, 893/3.0=1 HA ARG 108 - HG LEU 122 OK 13 100 - 13 - 933/2.1=2, 934/2.1=1, 3.0/1248=1, 893/3.0=1 HA ALA 61 - HG LEU 422 lone 7 99 - 7 - 893/3.0=1 HA ALA 61 - HG LEU 122 lone 7 99 - 7 - 893/3.0=1 HA GLN 107 - HG LEU 422 lone 6 89 - 7 - 3.6/1248=1 HA GLN 107 - HG LEU 122 lone 6 89 - 6 - 3.6/1248=1 HB THR 56 - HG LEU 422 lone 5 83 - 6 - HB THR 56 - HG LEU 122 lone 5 83 - 6 - HB2 SER 111 - HG LEU 422 lone 4 100 - 4 - HB2 SER 111 - HG LEU 122 lone 4 100 - 4 - HA2 GLY 110 - HG LEU 422 lone 1 57 - 1 - HA2 GLY 110 - HG LEU 122 lone 1 57 - 1 - 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): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 96 + HB3 LEU 96 OK 100 100 - 100 - 1.8=100 HB2 LEU 96 + HB3 LEU 396 OK 89 100 - 89 - 910/3.1=12, 3.2/908=12, 911/3.1=10, 3.2/905=10...(46) QB ALA 63 - HB3 LEU 396 OK 11 100 - 11 - QB ALA 63 - HB3 LEU 96 OK 11 100 - 11 - HG3 ARG 70 - HB3 LEU 396 lone 9 90 - 9 - HG3 ARG 70 - HB3 LEU 96 lone 8 90 - 9 - QB ALA 117 - HB3 LEU 396 lone 7 78 - 10 - QB ALA 117 - HB3 LEU 96 lone 7 78 - 9 - HB3 LEU 68 - HB3 LEU 396 poor 7 60 - 12 - 3.0/903=1 HB3 LEU 68 - HB3 LEU 96 poor 7 60 - 11 - 3.0/903=1 QG ARG 108 - HB3 LEU 96 lone 6 90 - 6 - QG ARG 108 - HB3 LEU 396 lone 6 90 - 6 - HB3 LEU 122 - HB3 LEU 96 lone 5 71 - 7 - HB3 LEU 122 - HB3 LEU 396 lone 5 71 - 7 - HB3 ARG 78 - HB3 LEU 396 lone 5 90 - 5 - HB3 ARG 78 - HB3 LEU 96 lone 5 90 - 5 - ?HB3 LEU 73 - HB3 LEU 396 lone 0 56 - 1 - ?HB3 LEU 73 - HB3 LEU 96 lone 0 56 - 1 - Peak 903 from c13no.peaks (4.07, 0.92, 41.54 ppm; 4.62 A): 2 out of 18 assignments used, quality = 1.00: * HA LEU 96 + HB3 LEU 96 OK 100 100 - 100 - 3.0=100 HA LEU 96 + HB3 LEU 396 OK 96 100 - 96 - 3312/3.1=18, 3.8/908=15, 920/1.8=13, 3.8/905=12...(46) HA LEU 68 - HB3 LEU 396 OK 25 100 - 25 - 914/1.8=3, 927/3.1=2, 460/3.8=2, 924/3.0=2...(7) HA LEU 68 - HB3 LEU 96 OK 24 100 - 24 - 914/1.8=2, 927/3.2=2, 924/3.0=1, 460/3.8=1...(7) HA3 GLY 39 - HB3 LEU 396 OK 23 100 - 24 - 1500/6.1=6, 914/1.8=2, 3383/4.8=2, 927/3.1=2...(11) HA3 GLY 39 - HB3 LEU 96 OK 23 100 - 23 - 1500/6.0=6, 914/1.8=2, 3383/4.8=2, 927/3.2=2...(11) HA GLU 85 - HB3 LEU 396 OK 16 99 - 16 - 3032=3, 2.5/3033=2, 3.7/3030=2, 3.7/3031=1 HA GLU 85 - HB3 LEU 96 OK 15 99 - 15 - 3032=3, 2.5/3033=2, 3.7/3030=2, 3.7/3031=1 HD2 PRO 58 - HB3 LEU 396 OK 15 71 - 21 - 3.0/3333=2, 914/1.8=2, 931/3.1=1, 927/3.1=1...(11) HD2 PRO 58 - HB3 LEU 96 OK 14 71 - 20 - 3.0/3333=2, 914/1.8=1, 931/3.2=1, 927/3.2=1...(11) HA GLU 114 - HB3 LEU 396 OK 13 81 - 16 - 3.6/1286=2, 2.5/3880=1, 4.2/3879=1, 927/3.1=1 HA GLU 114 - HB3 LEU 96 OK 12 81 - 15 - 3.6/1286=1, 2.5/3880=1, 4.2/3879=1, 927/3.2=1 HA ALA 43 - HB3 LEU 396 lone 8 85 - 9 - ~1626=1, 1580/4.8=1 HA ALA 43 - HB3 LEU 96 lone 7 85 - 8 - ~1626=1, 1580/4.8=1 HA ALA 42 - HB3 LEU 396 lone 6 99 - 6 - 1580/4.8=1 HA ALA 42 - HB3 LEU 96 lone 6 99 - 6 - 1580/4.8=1 HA GLU 90 - HB3 LEU 396 lone 6 60 - 9 - 8.3/3362=2, 3.6/1159=1 HA GLU 90 - HB3 LEU 96 lone 5 60 - 9 - 8.3/3362=2, 3.6/1159=1 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): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 96 + HB3 LEU 96 OK 100 100 - 100 - 3.2=100 QD1 LEU 96 + HB3 LEU 396 OK 95 100 - 95 - 3314/3.1=17, 2.1/908=16, 911/1.8=15, 3313/3.0=12...(44) ?HB3 LEU 73 - HB3 LEU 396 OK 26 76 - 34 - 1742/3.1=5, 911/1.8=5, 1188/3.8=4, 917/3.0=4...(9) ?HB3 LEU 73 - HB3 LEU 96 OK 25 76 - 33 - 1742/3.2=5, 911/1.8=5, 1188/3.8=4, 915/3.0=4...(8) 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): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB3 LEU 96 OK 100 100 - 100 - 3.2=100 QD2 LEU 96 + HB3 LEU 396 OK 98 100 - 98 - 910/1.8=19, 3314/3.1=18, 932/3.0=17, 3312/3.0=16...(51) Peak 909 from c13no.peaks (1.87, 0.92, 41.54 ppm; 4.37 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 96 + HB3 LEU 96 OK 100 100 - 100 - 3.0=100 HG LEU 96 + HB3 LEU 396 OK 97 100 - 97 - 2.1/908=19, 932/3.1=17, 2.1/905=15, 3313/3.1=13...(42) QB ARG 66 - HB3 LEU 396 OK 21 95 - 22 - 1185/3.8=2, 2426=2, 919/3.0=2, 2.1/2412=1...(10) QB ARG 66 - HB3 LEU 96 OK 21 95 - 22 - 1185/3.8=2, 2426=2, 919/3.0=2, 3322/3.2=1...(10) QB ALA 61 - HB3 LEU 396 OK 18 85 - 21 - 1746/3.1=2, 3322/3.1=2, 3.6/886=2, 1185/3.8=2...(6) QB ALA 61 - HB3 LEU 96 OK 17 85 - 20 - 1746/3.2=2, 3322/3.2=2, 3.6/886=2, 1185/3.8=2...(6) HB3 PRO 109 - HB3 LEU 396 OK 15 96 - 16 - 3685=1, 3.0/3335=1, 3322/3.1=1, 2.3/3681=1 HB3 PRO 109 - HB3 LEU 96 OK 15 96 - 16 - 3685=1, 3.0/3335=1, 3322/3.2=1, 2.3/3681=1 HB2 LYS 80 - HB3 LEU 396 lone 7 100 - 7 - HB2 LYS 80 - HB3 LEU 96 lone 7 100 - 7 - HB2 LEU 122 - HB3 LEU 96 lone 6 68 - 9 - HB2 ARG 124 - HB3 LEU 396 lone 6 76 - 8 - HB2 LEU 122 - HB3 LEU 396 lone 6 68 - 8 - HB2 ARG 124 - HB3 LEU 96 lone 6 76 - 7 - Peak 910 from c13no.peaks (-0.07, 1.54, 41.54 ppm; 4.25 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HB2 LEU 96 OK 100 100 - 100 - 3.2=100 QD2 LEU 96 + HB2 LEU 396 OK 98 100 - 98 - 908/1.8=19, 3314/3.1=18, 932/3.0=17, 3312/3.0=16...(48) Peak 911 from c13no.peaks (0.54, 1.54, 41.54 ppm; 3.90 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 96 + HB2 LEU 96 OK 100 100 - 100 - 3.2=100 QD1 LEU 96 + HB2 LEU 396 OK 94 100 - 94 - 3314/3.1=16, 2.1/910=15, 905/1.8=14, 3321=12...(44) ?HB3 LEU 73 - HB2 LEU 396 OK 25 76 - 32 - 1742/3.1=5, 905/1.8=5, 1188/3.8=4, 917/3.0=4...(11) ?HB3 LEU 73 - HB2 LEU 96 OK 24 76 - 31 - 1742/3.2=5, 905/1.8=5, 1188/3.8=4, 917/3.0=4...(10) Peak 914 from c13no.peaks (4.07, 1.54, 41.54 ppm; 4.49 A): 2 out of 18 assignments used, quality = 1.00: * HA LEU 96 + HB2 LEU 96 OK 100 100 - 100 - 3.0=100 HA LEU 96 + HB2 LEU 396 OK 95 100 - 95 - 3312/3.1=17, 920=15, 3.8/910=14, 3.8/911=12...(43) HA LEU 68 - HB2 LEU 396 OK 24 100 - 23 - 903/1.8=2, 3.0/3365=2, 2494=2, 927/3.1=2...(8) HA LEU 68 - HB2 LEU 96 OK 23 100 - 23 - 903/1.8=2, 3.0/3365=2, 2494=2, 927/3.2=2...(8) HA3 GLY 39 - HB2 LEU 396 OK 22 100 - 22 - 1500/6.1=6, 903/1.8=2, 3383/4.8=2, 927/3.1=2...(9) HA3 GLY 39 - HB2 LEU 96 OK 21 100 - 22 - 1500/6.0=6, 903/1.8=2, 3383/4.8=2, 927/3.2=2...(9) HD2 PRO 58 - HB2 LEU 396 OK 14 71 - 20 - 3.0/3337=2, 931/3.1=1, 903/1.8=1, 927/3.1=1...(8) HD2 PRO 58 - HB2 LEU 96 OK 14 71 - 20 - 3.0/3337=2, 931/3.2=1, 927/3.2=1, 903/1.8=1...(8) HA GLU 85 - HB2 LEU 396 OK 11 99 - 11 - 3032/1.8=3, ~3033=1 HA GLU 85 - HB2 LEU 96 OK 11 99 - 11 - 3032/1.8=2, ~3033=1 HA GLU 114 - HB2 LEU 396 poor 8 81 - 10 - 927/3.1=1, 903/1.8=1, ~3880=1 HA GLU 114 - HB2 LEU 96 poor 8 81 - 10 - 927/3.2=1, 903/1.8=1, ~3880=1 HA ALA 43 - HB2 LEU 396 lone 7 85 - 8 - ~1626=1, 1580/4.8=1 HA ALA 43 - HB2 LEU 96 lone 7 85 - 8 - ~1626=1, 1580/4.8=1 HA ALA 42 - HB2 LEU 396 lone 5 99 - 5 - 1580/4.8=1 HA ALA 42 - HB2 LEU 96 lone 5 99 - 5 - HA GLU 90 - HB2 LEU 396 lone 4 60 - 7 - 8.3/3363=1 HA GLU 90 - HB2 LEU 96 lone 4 60 - 7 - 8.3/3363=1 Peak 915 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 - 100 - 3.8=100 QD1 LEU 96 + HA LEU 396 OK 97 100 - 97 - 2.1/3312=23, 3314/4.0=19, 1188/3.0=17, 911/3.0=16...(38) ?HB3 LEU 73 - HA LEU 396 OK 29 76 - 38 - 1188/3.0=6, 1742/4.0=5, 905/3.0=5, 911/3.0=5...(9) ?HB3 LEU 73 - HA LEU 96 OK 28 76 - 36 - 1188/3.0=5, 1742/3.8=5, 905/3.0=5, 911/3.0=5...(8) Peak 917 from c13no.peaks (0.54, 4.07, 53.19 ppm; 4.95 A): 2 out of 4 assignments used, quality = 1.00: * QD1 LEU 96 + HA LEU 96 OK 100 100 - 100 - 3.8=100 QD1 LEU 96 + HA LEU 396 OK 97 100 - 97 - 2.1/3312=23, 3314/4.0=19, 1188/3.0=17, 911/3.0=16...(38) ?HB3 LEU 73 - HA LEU 396 OK 29 76 - 38 - 1188/3.0=6, 1742/4.0=5, 905/3.0=5, 911/3.0=5...(9) ?HB3 LEU 73 - HA LEU 96 OK 28 76 - 36 - 1188/3.0=5, 1742/3.8=5, 905/3.0=5, 911/3.0=5...(8) Peak 918 from c13no.peaks (0.92, 4.07, 53.19 ppm; 4.16 A): 4 out of 16 assignments used, quality = 1.00: * HB3 LEU 96 + HA LEU 96 OK 100 100 - 100 - 3.0=100 HB3 LEU 96 + HA LEU 396 OK 92 100 - 92 - 3.2/3312=15, 908/4.0=12, 1.8/920=11, 902/3.0=10...(45) QG2 ILE 100 + HA LEU 96 OK 45 83 - 55 - 3465/3.8=13, 1609/3.8=11, 1673/3.0=6, 1614/3.8=5...(22) QG2 ILE 100 + HA LEU 396 OK 45 83 - 55 - 3465/4.0=13, 1609/4.0=10, 1673/3.0=6, 1614/3.8=5...(21) QD1 LEU 93 - HA LEU 396 OK 29 92 - 32 - 2.1/3288=5, 5.0/3368=4, 3296/3.0=4, ~3289=4...(13) QD1 LEU 93 - HA LEU 96 OK 29 92 - 32 - 2.1/3288=5, 5.0/3368=4, 3296/3.0=4, ~3289=3...(14) QD2 LEU 118 - HA LEU 396 OK 13 100 - 13 - 3317/4.0=1, 3938/3.8=1, 1743/4.0=1, 6.3/1760=1 QD2 LEU 118 - HA LEU 96 OK 13 100 - 13 - 3317/3.8=1, 1743/3.8=1, 3938/3.8=1, 6.3/1760=1 QG1 VAL 88 - HA LEU 96 OK 12 95 - 13 - 2.1/3151=2, 4.3/3367=1, 3147/3.7=1, 2760/3.0=1 QG1 VAL 88 - HA LEU 396 OK 12 95 - 13 - 2.1/3151=2, 4.3/3367=1, 2760/3.0=1 QD1 LEU 118 - HA LEU 396 OK 11 96 - 11 - 6.3/1760=1, 3317/4.0=1 QD1 LEU 118 - HA LEU 96 OK 11 96 - 11 - 3317/3.8=1, 6.3/1760=1 QG1 VAL 77 - HA LEU 96 lone 5 89 - 6 - QG1 VAL 77 - HA LEU 396 lone 5 89 - 6 - ?HB3 LEU 73 - HA LEU 396 lone 3 100 - 3 - ?HB3 LEU 73 - HA LEU 96 lone 3 100 - 3 - Peak 919 from c13no.peaks (1.87, 4.07, 53.19 ppm; 4.58 A): 2 out of 14 assignments used, quality = 1.00: * HG LEU 96 + HA LEU 96 OK 100 100 - 100 - 3.7=100 HG LEU 96 + HA LEU 396 OK 94 100 - 94 - 2.1/3312=21, 932/4.0=15, 1185/3.0=15, 2.1/915=13...(34) QB ARG 66 - HA LEU 396 OK 21 95 - 22 - 1185/3.0=3, 909/3.0=2, 3310/4.9=2, 2.5/3341=1...(8) QB ARG 66 - HA LEU 96 OK 20 95 - 21 - 1185/3.0=3, 3310/4.6=2, 909/3.0=2, 2.5/3341=1...(8) QB ALA 61 - HA LEU 396 OK 16 85 - 19 - 3.6/3369=3, 1746/4.0=2, 3322/4.0=2, 1185/3.0=2...(7) QB ALA 61 - HA LEU 96 OK 16 85 - 19 - 3.6/3369=3, 1746/3.8=2, 3322/3.8=2, 2.9/3368=2...(7) HB3 PRO 109 - HA LEU 396 OK 11 96 - 11 - 909/3.0=2, 3691/7.3=1, 3322/4.0=1 HB3 PRO 109 - HA LEU 96 OK 11 96 - 11 - 909/3.0=2, 3691/7.3=1, 3322/3.8=1 HB2 LYS 80 - HA LEU 396 lone 7 100 - 7 - HB2 LYS 80 - HA LEU 96 lone 7 100 - 6 - HB2 ARG 124 - HA LEU 396 lone 5 76 - 7 - 3.2/3342=1 HB2 ARG 124 - HA LEU 96 lone 5 76 - 7 - 3.2/3342=1 HB2 LEU 122 - HA LEU 96 lone 4 68 - 5 - HB2 LEU 122 - HA LEU 396 lone 4 68 - 5 - Peak 920 from c13no.peaks (1.54, 4.07, 53.19 ppm; 4.36 A): 2 out of 18 assignments used, quality = 1.00: * HB2 LEU 96 + HA LEU 96 OK 100 100 - 100 - 3.0=100 HB2 LEU 96 + HA LEU 396 OK 93 100 - 93 - 3.2/3312=17, 910/4.0=13, 914=11, 902/3.0=11...(43) QB ALA 63 - HA LEU 396 OK 13 100 - 13 - 5.8/3369=2, 902/3.0=1 QB ALA 63 - HA LEU 96 OK 12 100 - 12 - 5.8/3369=2, 902/3.0=1 HB3 LEU 68 - HA LEU 396 OK 10 60 - 17 - 1.8/197=2, 4.0/3367=2, 3.1/806=1, 800=1...(6) HB3 LEU 68 - HA LEU 96 poor 10 60 - 16 - 1.8/197=2, 4.0/3367=2, 3.1/806=1, 800=1...(6) HG3 ARG 70 - HA LEU 396 lone 8 90 - 9 - 3.0/3342=1, 902/3.0=1 HG3 ARG 70 - HA LEU 96 lone 8 90 - 9 - 3.0/3342=1, 902/3.0=1 QB ALA 117 - HA LEU 396 poor 8 78 - 10 - 2.9/3368=1, 3321/4.0=1, 6.9/1760=1, 3326/4.0=1 QB ALA 117 - HA LEU 96 poor 8 78 - 10 - 2.9/3368=1, 3321/3.8=1, 3326/3.8=1, 6.9/1760=1 HB3 ARG 78 - HA LEU 396 lone 7 90 - 8 - 3.5/3343=3 HB3 ARG 78 - HA LEU 96 lone 7 90 - 8 - 3.5/3343=3 HB3 LEU 122 - HA LEU 96 lone 5 71 - 7 - HB3 LEU 122 - HA LEU 396 lone 5 71 - 7 - QG ARG 108 - HA LEU 96 lone 3 90 - 3 - QG ARG 108 - HA LEU 396 lone 3 90 - 3 - ?HB3 LEU 73 - HA LEU 396 lone 1 56 - 1 - ?HB3 LEU 73 - HA LEU 96 lone 1 56 - 1 - 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): 2 out of 18 assignments used, quality = 1.00: * HA LEU 96 + HG LEU 96 OK 100 100 - 100 - 3.7=100 HA LEU 96 + HG LEU 396 OK 96 100 - 96 - 3312/2.1=22, 3.8/932=17, 3.0/1185=16, 919=15...(34) HA3 GLY 39 - HG LEU 396 OK 19 100 - 20 - 1500/7.3=5, 927/2.1=2, ~3359=2, 931/2.1=2...(8) HA3 GLY 39 - HG LEU 96 OK 19 100 - 19 - 1500/7.3=5, 927/2.1=2, ~3359=2, 931/2.1=2...(9) HA LEU 68 - HG LEU 396 OK 18 100 - 18 - 914/3.0=2, 903/3.0=2, 927/2.1=2, 931/2.1=2...(7) HA LEU 68 - HG LEU 96 OK 18 100 - 18 - 914/3.0=2, 927/2.1=2, 903/3.0=2, 931/2.1=2...(7) HD2 PRO 58 - HG LEU 396 OK 13 71 - 18 - 931/2.1=2, 927/2.1=2, ~1751=2, ~3324=2...(9) HD2 PRO 58 - HG LEU 96 OK 12 71 - 18 - 931/2.1=2, ~1751=2, 927/2.1=2, ~3324=2...(8) HA GLU 85 - HG LEU 396 lone 10 99 - 10 - 3032/3.0=2, ~3033=1, 927/2.1=1, 914/3.0=1 HA GLU 85 - HG LEU 96 lone 10 99 - 10 - 3032/3.0=2, ~3033=1, 927/2.1=1, 914/3.0=1 HA GLU 114 - HG LEU 396 lone 8 81 - 10 - 927/2.1=2, 903/3.0=1, 931/2.1=1 HA GLU 114 - HG LEU 96 lone 8 81 - 10 - 927/2.1=2, 903/3.0=1 HA ALA 43 - HG LEU 396 lone 8 85 - 9 - 2.1/1626=3 HA ALA 43 - HG LEU 96 lone 7 85 - 9 - 2.1/1626=3, 1580/5.8=1 HA ALA 42 - HG LEU 396 lone 6 99 - 6 - 5.0/1626=2 HA ALA 42 - HG LEU 96 lone 6 99 - 6 - 5.0/1626=1 HA GLU 90 - HG LEU 396 lone 4 60 - 7 - 8.3/3360=2 HA GLU 90 - HG LEU 96 lone 4 60 - 7 - 8.3/3360=2 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): 2 out of 18 assignments used, quality = 1.00: * HA LEU 96 + QD1 LEU 96 OK 100 100 - 100 - 3.8=100 HA LEU 96 + QD1 LEU 396 OK 93 100 - 94 - 3312/2.1=19, 3.8/3314=16, 3.0/1188=14, 3.0/911=13...(35) HA3 GLY 39 - QD1 LEU 396 OK 19 100 - 20 - 1500/6.4=4, 2.9/3359=2, 931/2.1=2, 914/3.1=2...(9) HA3 GLY 39 - QD1 LEU 96 OK 19 100 - 19 - 1500/6.4=4, 2.9/3359=2, 931/2.1=2, 924/2.1=2...(9) HA LEU 68 - QD1 LEU 396 OK 18 100 - 17 - 914/3.1=2, 931/2.1=2, 903/3.1=2, 924/2.1=1...(6) HA LEU 68 - QD1 LEU 96 OK 17 100 - 17 - 914/3.2=2, 931/2.1=2, 903/3.2=2, 924/2.1=1 HD2 PRO 58 - QD1 LEU 396 OK 15 71 - 21 - 3.0/3324=2, 931/2.1=2, ~1751=1, 5.6/3358=1...(8) HD2 PRO 58 - QD1 LEU 96 OK 15 71 - 21 - 3.0/3324=2, 931/2.1=2, ~1751=1, 5.6/3358=1...(6) HA GLU 114 - QD1 LEU 396 OK 13 81 - 17 - 5.0/1679=5, 3.6/3356=2 HA GLU 114 - QD1 LEU 96 OK 13 81 - 16 - 5.0/1679=5, 3.6/3356=2 HA GLU 85 - QD1 LEU 396 lone 9 99 - 9 - 3032/3.1=2 HA GLU 85 - QD1 LEU 96 lone 9 99 - 9 - 3032/3.2=2 HA ALA 43 - QD1 LEU 396 lone 7 85 - 8 - ~1626=1 HA ALA 43 - QD1 LEU 96 lone 7 85 - 8 - ~1626=1 HA ALA 42 - QD1 LEU 396 lone 5 99 - 5 - HA ALA 42 - QD1 LEU 96 lone 5 99 - 5 - HA GLU 90 - QD1 LEU 396 lone 5 60 - 8 - 8.3/148=3 HA GLU 90 - QD1 LEU 96 lone 5 60 - 8 - 8.3/148=3 Peak 929 from c13no.peaks (-0.07, -0.07, 21.49 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 Peak 931 from c13no.peaks (4.07, -0.07, 21.49 ppm; 3.33 A): 2 out of 18 assignments used, quality = 0.98: * HA LEU 96 + QD2 LEU 96 OK 86 100 - 86 - 3.8=67, 3.0/1189=11, 3.8/3414=8, 3.8/3413=8...(19) HA LEU 96 + QD2 LEU 396 OK 84 100 - 84 - 3312=16, 3.0/1189=11, 3.8/3314=10, 3.0/910=9...(36) HA3 GLY 39 - QD2 LEU 396 OK 11 100 - 11 - 1500/6.4=2, 927/2.1=1 HA3 GLY 39 - QD2 LEU 96 OK 11 100 - 11 - 1500/6.4=2, 927/2.1=1 HD2 PRO 58 - QD2 LEU 396 poor 10 71 - 14 - 1.8/1751=1 HD2 PRO 58 - QD2 LEU 96 poor 10 71 - 14 - 1.8/1751=1 HA LEU 68 - QD2 LEU 396 lone 10 100 - 9 - 927/2.1=1, 914/3.1=1 HA LEU 68 - QD2 LEU 96 lone 9 100 - 9 - 927/2.1=1 HA GLU 114 - QD2 LEU 396 lone 6 81 - 7 - HA GLU 114 - QD2 LEU 96 lone 6 81 - 7 - HA GLU 85 - QD2 LEU 396 lone 5 99 - 5 - 3032/3.1=1 HA GLU 85 - QD2 LEU 96 lone 5 99 - 5 - 3032/3.2=1 HA ALA 43 - QD2 LEU 396 lone 4 85 - 4 - HA ALA 43 - QD2 LEU 96 lone 4 85 - 4 - HA GLU 90 - QD2 LEU 396 lone 4 60 - 6 - 8.3/153=2, 3.6/3351=1 HA GLU 90 - QD2 LEU 96 lone 3 60 - 6 - 8.3/153=2, 3.6/3351=1 HA ALA 42 - QD2 LEU 396 lone 3 99 - 3 - HA ALA 42 - QD2 LEU 96 lone 3 99 - 3 - Peak 932 from c13no.peaks (-0.07, 1.87, 25.04 ppm; 3.74 A): 2 out of 2 assignments used, quality = 1.00: * QD2 LEU 96 + HG LEU 96 OK 100 100 - 100 - 2.1=100 QD2 LEU 96 + HG LEU 396 OK 92 100 - 92 - 3314/2.1=19, 1746=15, 2.1/3313=13, 910/3.0=12...(40) Peak 933 from c13no.peaks (4.31, 0.87, 26.66 ppm; 3.46 A): 4 out of 16 assignments used, quality = 1.00: * HA LEU 122 + QD1 LEU 122 OK 90 100 - 90 - 4.0=64, 3.0/4014=15, 3.0/4013=12, 934/2.1=11...(23) HA LEU 122 + QD1 LEU 422 OK 83 100 - 83 - 3.0/4014=12, 934/2.1=11, 3.0/3995=10, 565=10...(33) HA ARG 123 + QD1 LEU 122 OK 51 90 - 56 - 6.2=17, 934/2.1=5, 6.0/4014=4, 897/2.1=4...(22) HA ARG 123 + QD1 LEU 422 OK 49 90 - 54 - 934/2.1=5, 4046/5.0=4, 897/2.1=4, 566/3.1=4...(30) HA ARG 108 - QD1 LEU 122 OK 13 100 - 13 - 934/2.1=1, 3634=1 HA ARG 108 - QD1 LEU 422 OK 13 100 - 13 - 934/2.1=1, 3634=1 HA ALA 61 - QD1 LEU 422 lone 6 99 - 6 - HA ALA 61 - QD1 LEU 122 lone 5 99 - 5 - HA GLN 107 - QD1 LEU 122 lone 5 89 - 6 - HA GLN 107 - QD1 LEU 422 lone 5 89 - 6 - HB2 SER 111 - QD1 LEU 422 lone 4 100 - 4 - HB2 SER 111 - QD1 LEU 122 lone 4 100 - 4 - HB THR 56 - QD1 LEU 422 lone 3 83 - 4 - HB THR 56 - QD1 LEU 122 lone 3 83 - 3 - HA2 GLY 110 - QD1 LEU 122 lone 1 57 - 1 - HA2 GLY 110 - QD1 LEU 422 lone 1 57 - 1 - Peak 934 from c13no.peaks (4.31, 0.87, 23.10 ppm; 2.75 A): 4 out of 32 assignments used, quality = 0.94: * HA LEU 122 + QD2 LEU 122 OK 64 100 - 64 - 4.0=32, 3.0/4012=8, 563/2.1=7, 565/2.1=6...(18) HA LEU 122 + QD2 LEU 422 OK 62 100 - 63 - 565=9, 563/2.1=7, 3.0/4012=6, 565/2.1=6...(30) HA ARG 123 + QD2 LEU 122 OK 31 90 - 35 - 6.2=9, 933/2.1=3, 2.9/3992=3, 897/2.1=2...(17) HA ARG 123 + QD2 LEU 422 OK 30 90 - 33 - 933/2.1=3, 4046/5.0=2, 2.9/3992=2, 897/2.1=2...(20) HA ARG 108 - QD2 LEU 122 lone 8 100 - 7 - HA ARG 108 - QD2 LEU 422 lone 7 100 - 7 - HA GLN 107 - QD2 LEU 422 lone 3 89 - 4 - HA GLN 107 - QD2 LEU 122 lone 3 89 - 4 - HA ALA 61 - QD2 LEU 422 lone 3 99 - 3 - HA ARG 108 - QD2 LEU 86 lone 3 77 - 4 - HA ARG 108 - QD2 LEU 386 lone 3 77 - 4 - HA ALA 61 - QD2 LEU 122 lone 3 99 - 3 - HA ARG 123 - QD2 LEU 86 lone 2 65 - 3 - HA ARG 123 - QD2 LEU 386 lone 2 65 - 3 - HB2 SER 111 - QD2 LEU 422 lone 2 100 - 2 - HB2 SER 111 - QD2 LEU 122 lone 2 100 - 2 - HA GLN 107 - QD2 LEU 386 lone 2 63 - 3 - HA GLN 107 - QD2 LEU 86 lone 2 63 - 3 - HB THR 56 - QD2 LEU 422 lone 2 83 - 2 - HB THR 56 - QD2 LEU 122 lone 2 83 - 2 - HA LEU 122 - QD2 LEU 86 lone 2 78 - 2 - HA LEU 122 - QD2 LEU 386 lone 2 78 - 2 - HB2 SER 111 - QD2 LEU 386 lone 1 78 - 1 - HB2 SER 111 - QD2 LEU 86 lone 0 78 - 1 - HA ALA 61 - QD2 LEU 386 lone 0 76 - 1 - HA ALA 61 - QD2 LEU 86 lone 0 76 - 1 - HA2 GLY 110 - QD2 LEU 422 lone 0 57 - 0 - HA2 GLY 110 - QD2 LEU 122 lone 0 57 - 0 - HA2 GLY 110 - QD2 LEU 86 lone 0 38 - 1 - HA2 GLY 110 - QD2 LEU 386 lone 0 38 - 1 - HB THR 56 - QD2 LEU 86 lone 0 58 - 0 - HB THR 56 - QD2 LEU 386 lone 0 58 - 0 - 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 20 assignments used, quality = 1.00: * HA2 GLY 94 + HA3 GLY 94 OK 100 100 - 100 - 1.8=100 HA2 GLY 94 - HA3 GLY 394 OK 17 100 - 17 - 3.0/3304=3, 3308/2.9=3, ~3304=2, ~3308=2...(6) HA LEU 62 - HA3 GLY 394 lone 5 99 - 5 - HA LEU 62 - HA3 GLY 94 lone 4 99 - 4 - HA LEU 45 - HA3 GLY 394 lone 3 71 - 4 - HA LEU 45 - HA3 GLY 94 lone 3 71 - 4 - HA VAL 104 - HA3 GLY 94 lone 1 98 - 1 - HA VAL 104 - HA3 GLY 394 lone 1 98 - 1 - HA ARG 66 - HA3 GLY 394 lone 1 96 - 1 - HA ARG 66 - HA3 GLY 94 lone 1 96 - 1 - HA LEU 84 - HA3 GLY 394 lone 1 71 - 1 - HA LEU 84 - HA3 GLY 94 lone 1 71 - 1 - HA LYS 80 - HA3 GLY 94 lone 1 100 - 1 - HA LYS 80 - HA3 GLY 394 lone 1 100 - 1 - HD3 PRO 112 - HA3 GLY 94 lone 1 87 - 1 - HD3 PRO 58 - HA3 GLY 394 lone 0 65 - 1 - HD3 PRO 58 - HA3 GLY 94 lone 0 65 - 1 - HA GLU 113 - HA3 GLY 394 lone 0 97 - 0 - HA GLU 113 - HA3 GLY 94 lone 0 97 - 0 - HD3 PRO 112 - HA3 GLY 394 lone 0 87 - 0 - Peak 944 from c13no.peaks (3.76, 3.79, 46.54 ppm; 2.40 A): 1 out of 12 assignments used, quality = 1.00: * HA3 GLY 94 + HA2 GLY 94 OK 100 100 - 100 - 1.8=100 HA LEU 93 - HA2 GLY 94 OK 28 100 - 28 - 5.3=9, 436/3.0=3, 3.0/3309=2, 3274/4.4=1...(13) HA LEU 93 - HA2 GLY 394 OK 21 100 - 22 - 3.6/3308=3, 436/2.9=2, 3.0/3309=1, 450/3.6=1...(9) HA3 GLY 94 - HA2 GLY 394 OK 17 100 - 18 - 3304/2.9=3, 3.0/3308=3, ~3304=2, ~3308=2...(6) HA LEU 45 - HA2 GLY 394 lone 4 99 - 4 - HA LEU 45 - HA2 GLY 94 lone 4 99 - 4 - HA LEU 62 - HA2 GLY 394 lone 4 73 - 5 - HA LEU 62 - HA2 GLY 94 lone 4 73 - 5 - HA LEU 84 - HA2 GLY 394 lone 1 99 - 1 - HA LEU 84 - HA2 GLY 94 lone 1 99 - 1 - HD3 PRO 126 - HA2 GLY 394 lone 0 71 - 0 - HD3 PRO 126 - HA2 GLY 94 lone 0 71 - 0 - 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 18 assignments used, quality = 1.00: * HA3 GLY 57 + HA2 GLY 57 OK 100 100 - 100 - 1.8=100 HA3 GLY 57 - HA2 GLY 357 OK 37 100 - 37 - 950=11, 2.9/158=5, ~950=5, 2128/3.0=4...(12) HA GLU 60 - HA2 GLY 357 OK 11 92 - 12 - ~398=2, 820/3.0=2, 6.3/170=2 HA GLU 60 - HA2 GLY 57 OK 11 92 - 12 - ~398=2, 6.3/170=2, 820/2.9=2 HA GLU 53 - HA2 GLY 357 OK 11 71 - 15 - 3.0/2130=2, 820/3.0=2, 3.6/2130=2, ~159=2...(7) HA GLU 53 - HA2 GLY 57 OK 11 71 - 15 - 820/2.9=2, 3.0/2130=2, 3.6/2130=2, ~159=2...(6) HA GLU 67 - HA2 GLY 357 lone 4 100 - 4 - HA GLU 67 - HA2 GLY 57 lone 4 100 - 4 - HA2 GLY 39 - HA2 GLY 357 lone 3 100 - 3 - HA2 GLY 39 - HA2 GLY 57 lone 3 100 - 3 - HA GLU 76 - HA2 GLY 357 lone 2 92 - 2 - HA GLU 76 - HA2 GLY 57 lone 2 92 - 2 - HA LEU 118 - HA2 GLY 57 lone 1 90 - 1 - HA LEU 118 - HA2 GLY 357 lone 1 90 - 1 - HA LEU 86 - HA2 GLY 57 lone 1 87 - 1 - HA LEU 86 - HA2 GLY 357 lone 1 87 - 1 - HA ARG 103 - HA2 GLY 357 lone 0 68 - 1 - HA ARG 103 - HA2 GLY 57 lone 0 68 - 1 - Peak 950 from c13no.peaks (4.42, 4.21, 45.43 ppm; 3.23 A): 1 out of 12 assignments used, quality = 1.00: * HA2 GLY 57 + HA3 GLY 57 OK 100 100 - 100 - 1.8=100 HA2 GLY 57 - HA3 GLY 357 OK 36 100 - 36 - 948=9, 158/3.0=5, 2.9/2128=4, ~948=4...(12) HA PRO 126 - HA3 GLY 357 lone 6 93 - 6 - 2151/3.7=1, 2148/3.7=1 HA PRO 126 - HA3 GLY 57 lone 6 93 - 6 - 2151/3.7=1, 2148/3.7=1 HA VAL 77 - HA3 GLY 357 lone 5 100 - 5 - HA VAL 77 - HA3 GLY 57 lone 5 100 - 5 - HA PHE 47 - HA3 GLY 357 lone 2 99 - 2 - HA PHE 47 - HA3 GLY 57 lone 2 99 - 2 - HA SER 79 - HA3 GLY 357 lone 1 78 - 2 - HA SER 79 - HA3 GLY 57 lone 1 78 - 2 - HB2 SER 79 - HA3 GLY 357 lone 1 78 - 1 - HB2 SER 79 - HA3 GLY 57 lone 1 78 - 1 - 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): 2 out of 18 assignments used, quality = 1.00: * HA3 GLY 39 + HA2 GLY 39 OK 100 100 - 100 - 1.8=100 HA3 GLY 39 + HA2 GLY 339 OK 52 100 - 52 - 955=13, 3.7/1505=6, 1501/3.7=5, 3.7/1506=5...(17) HA ALA 42 - HA2 GLY 39 OK 11 100 - 11 - 2.1/1510=3, ~1504=3, ~646=1, ~33=1 HA ALA 42 - HA2 GLY 339 OK 11 100 - 11 - 2.1/1510=3, ~1504=2, ~646=1, ~33=1 HA LEU 96 - HA2 GLY 339 lone 7 100 - 7 - 4.8/1499=3 HA LEU 96 - HA2 GLY 39 lone 7 100 - 7 - 4.8/1499=2 HA LEU 68 - HA2 GLY 339 lone 6 100 - 6 - 2518/3.0=1 HA LEU 68 - HA2 GLY 39 lone 6 100 - 6 - HA ALA 43 - HA2 GLY 39 lone 4 92 - 5 - 4.9/1510=2 HA ALA 43 - HA2 GLY 339 lone 4 92 - 4 - 4.9/1510=2 HD2 PRO 58 - HA2 GLY 339 lone 2 60 - 4 - HD2 PRO 58 - HA2 GLY 39 lone 2 60 - 4 - HA GLU 85 - HA2 GLY 339 lone 2 97 - 2 - HA GLU 85 - HA2 GLY 39 lone 2 97 - 2 - HA GLU 90 - HA2 GLY 339 lone 1 71 - 1 - HA GLU 90 - HA2 GLY 39 lone 1 71 - 1 - HA GLU 114 - HA2 GLY 339 lone 1 71 - 1 - HA GLU 114 - HA2 GLY 39 lone 1 71 - 1 - Peak 955 from c13no.peaks (4.21, 4.06, 46.72 ppm; 2.83 A): 2 out of 20 assignments used, quality = 1.00: * HA2 GLY 39 + HA3 GLY 39 OK 100 100 - 100 - 1.8=100 HA2 GLY 39 + HA3 GLY 339 OK 52 100 - 52 - 954=12, 3.7/1501=6, 1505/3.7=6, 1506/3.7=5...(17) HA GLU 60 - HA3 GLY 339 lone 4 96 - 4 - HA GLU 60 - HA3 GLY 39 lone 4 96 - 4 - HA GLU 67 - HA3 GLY 339 lone 4 100 - 4 - HA GLU 67 - HA3 GLY 39 lone 4 100 - 4 - HA LEU 118 - HA3 GLY 339 lone 3 85 - 3 - HA LEU 118 - HA3 GLY 39 lone 3 85 - 3 - HA3 GLY 57 - HA3 GLY 339 lone 2 100 - 2 - HA3 GLY 57 - HA3 GLY 39 lone 2 100 - 2 - HA GLU 53 - HA3 GLY 339 lone 1 78 - 2 - HA GLU 53 - HA3 GLY 39 lone 1 78 - 2 - HA LEU 86 - HA3 GLY 339 lone 1 81 - 2 - HA LEU 86 - HA3 GLY 39 lone 1 81 - 2 - HA ARG 103 - HA3 GLY 339 lone 1 60 - 1 - HA ARG 103 - HA3 GLY 39 lone 1 60 - 1 - HA ALA 117 - HA3 GLY 339 lone 1 57 - 1 - HA ALA 117 - HA3 GLY 39 lone 1 57 - 1 - HA GLU 76 - HA3 GLY 339 lone 0 87 - 0 - HA GLU 76 - HA3 GLY 39 lone 0 87 - 0 - 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): 1 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): 2 out of 28 assignments used, quality = 1.00: * HG3 PRO 40 + HA PRO 40 OK 100 100 - 100 - 3.8=100 HG3 PRO 40 + HA PRO 340 OK 89 100 - 89 - 2.2/14=21, 1546=19, 1544/3.6=18, 1.8/1547=18...(17) HG3 PRO 98 - HA PRO 340 OK 15 98 - 15 - 2.3/12=3, ~17=3, 1535/2.2=2, 1546=2 HG3 PRO 98 - HA PRO 40 OK 15 98 - 15 - 2.3/12=3, ~17=3, 1535/2.2=2, 1546=2 QB GLU 114 - HA PRO 340 OK 12 100 - 12 - 3856/4.9=4, 3859/3.6=2, 1535/2.2=1 HG3 PRO 97 - HA PRO 340 OK 11 97 - 12 - 5.4/12=2, 1535/2.2=1, 1.8/11=1, ~16=1 HG3 PRO 97 - HA PRO 40 OK 11 97 - 11 - 5.4/12=2, 1535/2.2=1, 1.8/11=1, ~16=1 QB GLU 114 - HA PRO 40 OK 11 100 - 11 - 3856/5.3=3, 3859/3.6=2, 1535/2.2=1 HB2 LEU 118 - HA PRO 340 lone 10 97 - 10 - 3907/3.6=2, 3906/6.8=2, 531/4.8=1 HB2 LEU 118 - HA PRO 40 lone 9 97 - 10 - 3907/3.6=2, 3906/6.9=1 QB GLU 67 - HA PRO 340 lone 7 97 - 7 - QB GLU 67 - HA PRO 40 lone 7 97 - 7 - QB GLU 85 - HA PRO 340 lone 6 96 - 7 - QB GLU 85 - HA PRO 40 lone 6 96 - 7 - QB GLN 59 - HA PRO 340 lone 4 100 - 4 - HG2 PRO 109 - HA PRO 340 lone 4 100 - 4 - 3699/3.6=2 QB GLN 59 - HA PRO 40 lone 4 100 - 4 - HG2 PRO 109 - HA PRO 40 lone 4 100 - 4 - 3699/3.6=2 QB GLN 105 - HA PRO 340 lone 4 90 - 4 - 3604/3.6=1 QB GLN 105 - HA PRO 40 lone 3 90 - 4 - 3604/3.6=1 HB2 GLU 60 - HA PRO 340 lone 3 92 - 3 - HB2 GLU 60 - HA PRO 40 lone 3 92 - 3 - HB2 PRO 112 - HA PRO 340 lone 2 95 - 2 - HB2 PRO 112 - HA PRO 40 lone 2 95 - 2 - QB PRO 75 - HA PRO 340 lone 1 78 - 2 - QB PRO 75 - HA PRO 40 lone 1 78 - 2 - QG GLU 90 - HA PRO 340 lone 1 60 - 2 - QG GLU 90 - HA PRO 40 lone 1 60 - 2 - Peak 971 from c13no.peaks (3.70, 3.70, 50.93 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 40 + HD3 PRO 40 OK 100 100 - 100 Peak 974 from c13no.peaks (2.11, 2.11, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 HG3 PRO 98 + HG3 PRO 98 OK 64 64 - 100 Peak 978 from c13no.peaks (4.09, 4.61, 66.09 ppm; 5.50 A): 4 out of 18 assignments used, quality = 1.00: * HD2 PRO 58 + HA PRO 58 OK 100 100 - 100 - 3.6=100 HD2 PRO 58 + HA PRO 358 OK 93 100 - 93 - 2149=17, 1.8/2152=16, 3.0/123=16, 3.0/119=15...(30) HA TYR 52 + HA PRO 358 OK 47 97 - 48 - 3.7/42=17, 5.7/46=13, 2142/2.3=4, 2135/2.3=4...(10) HA TYR 52 + HA PRO 58 OK 46 97 - 48 - 3.7/42=17, 5.7/46=13, 2142/2.3=4, 2135/2.3=4...(10) HA GLU 114 - HA PRO 358 OK 40 100 - 40 - 7.3/1625=8, 3874/3.5=5, 504/2.3=5, 2142/2.3=4...(12) HA GLU 114 - HA PRO 58 OK 39 100 - 40 - 7.3/1625=8, 3874/3.6=5, 504/2.3=5, 2142/2.3=4...(12) HA ALA 63 - HA PRO 58 OK 25 97 - 26 - 6.4/875=8, 7.5/1605=7, 832/3.6=4, 846/8.7=1...(7) HA ALA 63 - HA PRO 358 OK 25 97 - 26 - 6.4/875=8, 7.5/1605=7, 832/3.5=4, 2135/2.3=1...(7) HA GLU 85 - HA PRO 358 OK 14 87 - 16 - ~2171=2, 326/2.3=2, ~334=2, ~1085=2...(7) HA GLU 85 - HA PRO 58 OK 14 87 - 16 - ~2171=2, 326/2.3=2, ~334=2, ~1085=2...(7) HA LEU 96 - HA PRO 358 OK 14 71 - 19 - 3.8/979=2, ~1183=2, ~3337=2, ~3333=2...(8) HA LEU 96 - HA PRO 58 OK 14 71 - 19 - 3.8/979=2, ~1183=2, ~3337=2, ~3333=2...(8) HA LEU 68 - HA PRO 358 poor 8 73 - 11 - ~2176=1, ~2172=1, 2142/2.3=1 HA LEU 68 - HA PRO 58 poor 8 73 - 10 - ~2176=1, ~2172=1, 2142/2.3=1 HA GLN 64 - HA PRO 58 poor 7 60 - 12 - 832/3.6=2, 2135/2.3=1 HA GLN 64 - HA PRO 358 poor 7 60 - 12 - 832/3.5=2, 2135/2.3=1 HA3 GLY 39 - HA PRO 358 lone 4 60 - 7 - HA3 GLY 39 - HA PRO 58 lone 4 60 - 7 - Peak 979 from c13no.peaks (3.81, 4.61, 66.09 ppm; 4.35 A): 2 out of 30 assignments used, quality = 1.00: * HD3 PRO 58 + HA PRO 58 OK 100 100 - 100 - 3.6=100 HD3 PRO 58 + HA PRO 358 OK 84 100 - 84 - 2152=15, 3.0/123=12, 3.0/119=12, 1.8/2149=12...(32) HD2 PRO 97 - HA PRO 358 OK 29 100 - 29 - 3423/46=2, 3423/46=2, 2141/2.3=2, 2134/2.3=2...(15) HD2 PRO 97 - HA PRO 58 OK 29 100 - 29 - 3423/46=2, 3423/46=2, 2141/2.3=2, 2134/2.3=2...(15) HA GLU 54 - HA PRO 58 OK 28 90 - 31 - 2185/6.0=5, 7.9/42=3, 2183/46=3, 2183/46=3...(12) HA GLU 54 - HA PRO 358 OK 27 90 - 30 - 2185/6.0=5, 7.9/42=3, 2183/46=3, 2183/46=3...(12) HD2 PRO 126 - HA PRO 358 OK 22 99 - 22 - 1.8/4082=3, 4083=3, 4.8/604=2, 2.2/117=2...(11) HD2 PRO 126 - HA PRO 58 OK 22 99 - 22 - 1.8/4082=3, 4083=3, 4.8/604=2, 2.2/117=2...(10) HD3 PRO 98 - HA PRO 358 OK 20 83 - 24 - 2.3/118=3, 4083=2, 3.0/116=2, ~2136=2...(10) HD3 PRO 98 - HA PRO 58 OK 20 83 - 24 - 2.3/118=3, 4083=2, 3.0/116=2, ~2136=2...(10) HD3 PRO 112 - HA PRO 358 OK 15 98 - 15 - 3759/2.3=2, ~2137=2, 834/3.5=1, 2134/2.3=1 HD3 PRO 112 - HA PRO 58 OK 14 98 - 15 - 3759/2.3=2, ~2137=2, 834/3.6=1, 2134/2.3=1 HA GLU 113 - HA PRO 58 OK 11 89 - 12 - 834/3.6=1, 5.4/978=1 HA GLU 113 - HA PRO 358 OK 11 89 - 12 - 834/3.5=1, 5.4/978=1 HA VAL 104 - HA PRO 358 lone 9 87 - 10 - ~3596=1, 3588/6.9=1 HA VAL 104 - HA PRO 58 lone 8 87 - 10 - ~3596=1 HA ARG 66 - HA PRO 358 lone 6 92 - 6 - HA ARG 66 - HA PRO 58 lone 6 92 - 6 - HA ARG 48 - HA PRO 358 lone 6 85 - 6 - 2001/3.5=3 HA ARG 48 - HA PRO 58 lone 5 85 - 6 - 2001/3.6=3 HA3 GLY 110 - HA PRO 358 lone 5 100 - 5 - HA3 GLY 110 - HA PRO 58 lone 5 100 - 5 - HA2 GLY 94 - HA PRO 358 lone 3 65 - 4 - HA2 GLY 94 - HA PRO 58 lone 3 65 - 4 - HA GLU 81 - HA PRO 358 lone 3 87 - 3 - HA GLU 81 - HA PRO 58 lone 3 87 - 3 - QA GLY 128 - HA PRO 358 lone 2 76 - 3 - QA GLY 128 - HA PRO 58 lone 2 76 - 3 - HA LYS 80 - HA PRO 358 lone 2 71 - 2 - HA LYS 80 - HA PRO 58 lone 2 71 - 2 - 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): 3 out of 60 assignments used, quality = 1.00: * HD3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 - 2.3=100 HD3 PRO 58 + HG3 PRO 358 OK 62 100 - 62 - 1.8/996=8, 2150/2.3=7, 2154/1.8=5, 2152/3.8=4...(30) HD3 PRO 98 + HG2 PRO 98 OK 50 50 - 100 - 2.3=100 HD2 PRO 97 - HG2 PRO 398 OK 20 68 - 30 - 3384/4.6=6, ~1108=2, ~3401=2, 6.4/1096=2...(19) HA GLU 54 - HG3 PRO 58 OK 20 90 - 22 - 3.0/2167=4, 101/1.8=3, 2146/2.3=2, 2185/6.8=2...(9) HD3 PRO 98 - HG2 PRO 398 OK 20 50 - 40 - ~409=6, ~3446=5, ~413=5, 3.6/1096=5...(15) HA GLU 54 - HG3 PRO 358 OK 20 90 - 22 - 3.0/2167=4, 101/1.8=3, 2146/2.3=2, 2185/6.8=2...(9) HD2 PRO 97 - HG3 PRO 358 OK 17 100 - 17 - 2146/2.3=2, 2141/2.3=1, 2157/1.8=1, 2134/2.3=1 HD2 PRO 97 - HG3 PRO 58 OK 17 100 - 17 - 2146/2.3=2, 2141/2.3=1, 2157/1.8=1, 2134/2.3=1 HD2 PRO 97 - HG2 PRO 98 OK 16 68 - 24 - 7.7=7, ~3401=2, ~3399=2, ~3398=1...(11) HD3 PRO 98 - HG3 PRO 358 OK 12 83 - 15 - 3.6/1096=1, 4083/3.8=1, 2146/2.3=1, ~996=1 HD3 PRO 98 - HG3 PRO 58 OK 12 83 - 15 - 3.6/1096=1, 4083/3.8=1, 2146/2.3=1, ~996=1 HD3 PRO 58 - HG2 PRO 398 OK 11 69 - 16 - 1.8/996=2, 2155/2.3=1, 2153/1.8=1, 3.6/118=1 HD3 PRO 58 - HG2 PRO 98 OK 11 69 - 16 - 1.8/996=2, 2155/2.3=1, 2153/1.8=1, 3.6/118=1 HD2 PRO 126 - HG3 PRO 358 OK 10 99 - 10 - 4083/3.8=1, 3.8/986=1 HD2 PRO 126 - HG3 PRO 58 lone 10 99 - 10 - 4083/3.8=1 HA VAL 104 - HG2 PRO 98 poor 9 53 - 16 - 3.0/735=2, 451/2.3=1, 3570/3.8=1, ~3596=1 HA VAL 104 - HG2 PRO 398 poor 9 53 - 16 - 3.0/735=2, 451/2.3=1, 3570/3.8=1, ~3596=1 HD3 PRO 112 - HG3 PRO 358 lone 8 98 - 8 - 3759/2.3=1, ~2137=1 HD3 PRO 112 - HG3 PRO 58 lone 8 98 - 8 - 3759/2.3=1, ~2137=1 HA VAL 104 - HG3 PRO 358 lone 4 87 - 5 - HA GLU 113 - HG3 PRO 358 lone 4 89 - 5 - HA VAL 104 - HG3 PRO 58 lone 4 87 - 5 - HA GLU 113 - HG3 PRO 58 lone 4 89 - 5 - HA ARG 66 - HG3 PRO 358 lone 4 92 - 4 - HA ARG 66 - HG3 PRO 58 lone 4 92 - 4 - HD3 PRO 112 - HG2 PRO 98 lone 3 64 - 5 - 3759/5.4=1 HD3 PRO 112 - HG2 PRO 398 lone 3 64 - 5 - 3759/5.4=1 HA GLU 54 - HG2 PRO 98 lone 3 56 - 5 - HA ARG 48 - HG3 PRO 358 lone 3 85 - 3 - 2001/5.0=1 HA GLU 54 - HG2 PRO 398 lone 3 56 - 5 - HA3 GLY 110 - HG3 PRO 358 lone 3 100 - 3 - HA ARG 48 - HG3 PRO 58 lone 3 85 - 3 - 2001/5.0=1 HA3 GLY 110 - HG3 PRO 58 lone 3 100 - 3 - HA GLU 81 - HG3 PRO 358 lone 2 87 - 2 - HA GLU 81 - HG3 PRO 58 lone 2 87 - 2 - HD2 PRO 126 - HG2 PRO 398 lone 2 66 - 3 - HD2 PRO 126 - HG2 PRO 98 lone 2 66 - 3 - HA GLU 81 - HG2 PRO 398 lone 1 53 - 2 - HA GLU 81 - HG2 PRO 98 lone 1 53 - 2 - HA LYS 80 - HG3 PRO 358 lone 1 71 - 1 - HA LYS 80 - HG3 PRO 58 lone 1 71 - 1 - HA3 GLY 110 - HG2 PRO 98 lone 1 68 - 1 - HA3 GLY 110 - HG2 PRO 398 lone 1 68 - 1 - HA2 GLY 94 - HG3 PRO 358 lone 1 65 - 1 - HA2 GLY 94 - HG3 PRO 58 lone 1 65 - 1 - QA GLY 128 - HG3 PRO 358 lone 1 76 - 1 - QA GLY 128 - HG3 PRO 58 lone 1 76 - 1 - HA ARG 66 - HG2 PRO 98 lone 1 58 - 1 - HA ARG 48 - HG2 PRO 98 lone 1 51 - 1 - HA ARG 48 - HG2 PRO 398 lone 1 51 - 1 - HA GLU 113 - HG2 PRO 98 lone 1 55 - 1 - HA GLU 113 - HG2 PRO 398 lone 0 55 - 1 - HA ARG 66 - HG2 PRO 398 lone 0 58 - 1 - HA LYS 80 - HG2 PRO 398 lone 0 41 - 1 - HA LYS 80 - HG2 PRO 98 lone 0 41 - 1 - QA GLY 128 - HG2 PRO 98 lone 0 45 - 0 - QA GLY 128 - HG2 PRO 398 lone 0 45 - 0 - HA2 GLY 94 - HG2 PRO 398 lone 0 38 - 0 - HA2 GLY 94 - HG2 PRO 98 lone 0 38 - 0 - Peak 984 from c13no.peaks (4.09, 2.19, 27.95 ppm; 3.69 A): 2 out of 36 assignments used, quality = 1.00: * HD2 PRO 58 + HG3 PRO 58 OK 100 100 - 100 - 2.3=100 HD2 PRO 58 + HG3 PRO 358 OK 75 100 - 75 - 996=14, 2150/2.3=9, 2158/1.8=7, 2142/2.3=6...(32) HA TYR 52 - HG3 PRO 358 OK 25 97 - 26 - 3.0/795=4, 2150/2.3=3, 3.6/2167=3, 2158/1.8=3...(12) HA TYR 52 - HG3 PRO 58 OK 25 97 - 26 - 3.0/795=4, 2150/2.3=3, 3.6/2167=3, 2158/1.8=3...(12) HA GLU 114 - HG3 PRO 358 OK 23 100 - 23 - 504/2.3=3, 502/1.8=3, 2150/2.3=3, 2142/2.3=2...(12) HA GLU 114 - HG3 PRO 58 OK 22 100 - 23 - 504/2.3=3, 502/1.8=2, 2150/2.3=2, 2142/2.3=2...(12) HD2 PRO 58 - HG2 PRO 398 OK 14 69 - 20 - 996=4, 2144/2.3=2, 3.6/118=1, 2146/2.3=1...(7) HD2 PRO 58 - HG2 PRO 98 OK 14 69 - 20 - 996=4, 2144/2.3=2, 3.6/118=1, 2146/2.3=1...(6) HA GLU 85 - HG3 PRO 358 OK 11 87 - 13 - 3.0/1083=2, 326/2.3=2, 325/1.8=2 HA GLU 85 - HG3 PRO 58 OK 11 87 - 12 - 3.0/1083=2, 326/2.3=2, 325/1.8=1 HA LEU 68 - HG3 PRO 358 poor 8 73 - 11 - HA LEU 68 - HG3 PRO 58 poor 8 73 - 11 - HA LEU 96 - HG3 PRO 358 poor 7 71 - 10 - ~2162=1 HA LEU 96 - HG3 PRO 58 poor 7 71 - 10 - ~2162=1 HA ALA 63 - HG3 PRO 358 lone 7 97 - 7 - 832/5.0=1 HA ALA 63 - HG3 PRO 58 lone 7 97 - 7 - 832/5.0=1 HA3 GLY 39 - HG2 PRO 398 poor 4 34 - 13 - 1500/4.6=3, ~640=2, ~1557=2, ~1561=1 HA LEU 96 - HG2 PRO 398 poor 4 41 - 11 - 7.3/1096=2, ~3443=1, 3344/7.0=1, 3.8/983=1...(6) HA3 GLY 39 - HG2 PRO 98 poor 4 34 - 13 - 1500/4.6=3, ~640=2, ~1557=2, ~1561=1 HA GLN 64 - HG3 PRO 358 lone 3 60 - 5 - HA GLN 64 - HG3 PRO 58 lone 3 60 - 5 - HA TYR 52 - HG2 PRO 98 lone 3 63 - 4 - ~1552=2 HA TYR 52 - HG2 PRO 398 lone 3 63 - 4 - ~1552=2 HA3 GLY 39 - HG3 PRO 358 lone 3 60 - 4 - HA GLU 85 - HG2 PRO 398 lone 3 53 - 5 - HA GLU 85 - HG2 PRO 98 lone 2 53 - 5 - HA3 GLY 39 - HG3 PRO 58 lone 2 60 - 4 - HA LEU 96 - HG2 PRO 98 lone 2 41 - 5 - HA GLU 114 - HG2 PRO 98 lone 1 68 - 2 - HA GLU 114 - HG2 PRO 398 lone 1 68 - 2 - HA LEU 68 - HG2 PRO 98 lone 1 43 - 2 - HA LEU 68 - HG2 PRO 398 lone 1 43 - 2 - HA ALA 63 - HG2 PRO 398 lone 0 63 - 1 - HA ALA 63 - HG2 PRO 98 lone 0 63 - 1 - HA GLN 64 - HG2 PRO 398 lone 0 34 - 1 - HA GLN 64 - HG2 PRO 98 lone 0 34 - 1 - Peak 986 from c13no.peaks (4.61, 2.19, 27.95 ppm; 4.29 A): 2 out of 12 assignments used, quality = 1.00: * HA PRO 58 + HG3 PRO 58 OK 100 100 - 100 - 3.8=100 HA PRO 58 + HG3 PRO 358 OK 80 100 - 80 - 123/2.3=13, 119/2.3=13, 2159/1.8=12, 118=11...(22) HA GLU 125 - HG3 PRO 358 OK 19 81 - 24 - 123/2.3=4, 2159/1.8=4, 119/2.3=3, 2152/2.3=3...(7) HA GLU 125 - HG3 PRO 58 OK 19 81 - 23 - 123/2.3=4, 2159/1.8=4, 119/2.3=3, 2152/2.3=3...(7) HA PRO 58 - HG2 PRO 398 OK 14 69 - 20 - 118=3, 3.6/996=2, 116/2.3=2, 4083/2.3=2...(11) HA PRO 58 - HG2 PRO 98 OK 13 69 - 20 - 118=3, 3.6/996=2, 116/2.3=2, 4083/2.3=2...(10) HA ARG 78 - HG3 PRO 358 poor 9 78 - 12 - 3.0/1024=2, 119/2.3=1, 123/2.3=1, 2149/2.3=1 HA ARG 78 - HG3 PRO 58 poor 9 78 - 11 - 3.0/1024=2, 119/2.3=1, 123/2.3=1, 2149/2.3=1 HA ARG 78 - HG2 PRO 398 lone 2 46 - 3 - HA ARG 78 - HG2 PRO 98 lone 2 46 - 3 - HA GLU 125 - HG2 PRO 398 lone 1 48 - 3 - 4083/2.3=1 HA GLU 125 - HG2 PRO 98 lone 1 48 - 3 - 4083/2.3=1 Peak 989 from c13no.peaks (4.09, 4.09, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 Peak 990 from c13no.peaks (3.81, 3.81, 50.28 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 PRO 58 + HD3 PRO 58 OK 100 100 - 100 Peak 993 from c13no.peaks (2.19, 2.19, 27.95 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 PRO 58 + HG3 PRO 58 OK 100 100 - 100 HG2 PRO 98 + HG2 PRO 98 OK 65 65 - 100 Peak 995 from c13no.peaks (2.26, 4.09, 50.28 ppm; 3.71 A): 2 out of 24 assignments used, quality = 1.00: * HG2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 - 2.3=100 HG2 PRO 58 + HD2 PRO 358 OK 79 100 - 79 - 1.8/996=11, 2.3/2150=9, 2158=9, 2159/3.6=7...(35) HB VAL 119 - HD2 PRO 358 OK 39 98 - 40 - 2.1/2145=6, ~2139=6, ~2133=5, ~2156=5...(13) HB VAL 119 - HD2 PRO 58 OK 38 98 - 39 - 2.1/2145=6, ~2139=6, ~2133=5, ~2156=5...(13) HG3 GLU 114 - HD2 PRO 358 OK 27 98 - 28 - 1.8/1444=4, 2.5/509=4, 1446=3, 3877/3.0=2...(13) HG3 GLU 114 - HD2 PRO 58 OK 27 98 - 27 - 1.8/1444=4, 2.5/509=4, 1446=3, 3877/3.0=2...(13) QG GLU 54 - HD2 PRO 58 OK 22 100 - 23 - 1446=3, ~102=2, 2188/1.8=2, 3.3/2146=2...(9) QG GLU 54 - HD2 PRO 358 OK 22 100 - 22 - 1446=3, ~102=2, 2188/1.8=2, 3.3/2146=2...(9) HG2 PRO 97 - HD2 PRO 358 OK 17 76 - 23 - 2.3/2146=2, 2154/1.8=2, 3408=2, 1.8/2143=1...(8) HG2 PRO 97 - HD2 PRO 58 OK 17 76 - 23 - 2.3/2146=2, 2154/1.8=2, 3408=1, 1.8/2143=1...(8) HG2 PRO 40 - HD2 PRO 358 OK 13 99 - 13 - 2158=1, ~1542=1 HG3 GLU 67 - HD2 PRO 358 OK 13 99 - 13 - HG2 PRO 40 - HD2 PRO 58 OK 13 99 - 13 - 2158=1 HG3 GLU 67 - HD2 PRO 58 OK 13 99 - 13 - HG3 GLU 85 - HD2 PRO 358 lone 8 100 - 8 - 1389=1, 2.5/331=1 HG3 GLU 85 - HD2 PRO 58 lone 8 100 - 8 - 1389=1, 2.5/331=1 HB2 PRO 38 - HD2 PRO 358 lone 8 99 - 8 - HB2 PRO 38 - HD2 PRO 58 lone 7 99 - 7 - HB2 LEU 89 - HD2 PRO 358 lone 6 100 - 6 - HB2 LEU 89 - HD2 PRO 58 lone 6 100 - 6 - HB2 GLN 64 - HD2 PRO 358 lone 6 78 - 8 - HB2 GLN 64 - HD2 PRO 58 lone 6 78 - 7 - HG3 GLU 76 - HD2 PRO 358 lone 3 76 - 4 - HG3 GLU 76 - HD2 PRO 58 lone 3 76 - 4 - Peak 996 from c13no.peaks (2.19, 4.09, 50.28 ppm; 3.83 A): 2 out of 14 assignments used, quality = 1.00: * HG3 PRO 58 + HD2 PRO 58 OK 100 100 - 100 - 2.3=100 HG3 PRO 58 + HD2 PRO 358 OK 76 100 - 76 - 2.3/2150=9, 984=9, 1.8/2158=7, 2.3/2142=7...(32) HG2 PRO 98 - HD2 PRO 358 OK 20 99 - 20 - 2.3/2144=2, 984=2, 118/3.6=2, ~2155=1...(9) HG2 PRO 98 - HD2 PRO 58 OK 19 99 - 20 - 2.3/2144=2, 984=2, 118/3.6=2, ~2155=1...(9) HB VAL 77 - HD2 PRO 358 lone 6 100 - 6 - 3.0/2148=1 HB VAL 77 - HD2 PRO 58 lone 6 100 - 6 - 3.0/2148=1 HG3 GLU 113 - HD2 PRO 358 lone 5 60 - 8 - 5.4/570=1 HG3 GLU 113 - HD2 PRO 58 lone 5 60 - 8 - 5.4/570=1 HB2 MET 83 - HD2 PRO 358 lone 1 71 - 2 - HB2 MET 83 - HD2 PRO 58 lone 1 71 - 2 - HG3 GLU 81 - HD2 PRO 358 lone 1 71 - 2 - HG3 GLU 81 - HD2 PRO 58 lone 1 71 - 2 - HG3 GLU 41 - HD2 PRO 358 lone 1 100 - 1 - HG3 GLU 41 - HD2 PRO 58 lone 1 100 - 1 - 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): 2 out of 20 assignments used, quality = 1.00: * HD2 PRO 75 + HA PRO 75 OK 100 100 - 100 - 3.6=100 HD2 PRO 75 + HA PRO 375 OK 75 100 - 75 - 1006=13, 1.8/1005=12, 2.9/247=10, 2.2/2698=10...(25) HA ILE 100 - HA PRO 375 OK 15 97 - 16 - 3462/8.5=3, 3.0/2693=1, 2689/3.6=1, 3.2/2694=1...(6) HA ILE 100 - HA PRO 75 OK 14 97 - 15 - 3462/8.3=2, 3.0/2693=1, 2689/3.6=1, 3.2/2694=1...(6) HB3 SER 79 - HA PRO 375 OK 14 100 - 14 - 7.3/2714=2, 310/3.5=2, 304/6.9=1, 6.7/2676=1...(6) HA PRO 112 - HA PRO 375 OK 13 83 - 16 - 2.3/245=2, 1036/4.8=2, 3746/8.1=1, 3.8/2693=1...(6) HA PRO 112 - HA PRO 75 OK 13 83 - 15 - 2.3/245=2, 1036/4.8=2, 3.8/2693=1, 2689/3.6=1...(6) HA GLN 71 - HA PRO 375 OK 12 81 - 15 - 6.3/2676=2, 313/5.9=2, 2689/3.6=2, 3.9/2620=2...(6) HA GLN 71 - HA PRO 75 OK 12 81 - 15 - 313/5.6=2, 6.3/2676=2, 2689/3.6=2, 3.9/2620=2...(6) HB3 SER 79 - HA PRO 75 OK 12 100 - 12 - 310/3.6=2, 7.3/2714=2, 1735/7.9=1, 6.7/2676=1...(6) HA PHE 92 - HA PRO 375 OK 12 99 - 12 - 5.8/2715=3, 3228/8.1=1 HA PHE 92 - HA PRO 75 OK 11 99 - 11 - 5.8/2715=2, 3228/8.6=1 HB3 SER 111 - HA PRO 375 lone 9 99 - 10 - 3733/4.8=2, 2689/3.6=1, 3738/2.2=1 HB3 SER 111 - HA PRO 75 lone 9 99 - 9 - 3733/4.8=2, 2689/3.6=1, 3738/2.2=1 QA GLY 121 - HA PRO 75 poor 8 76 - 10 - 5.5/2716=4, 8.2/2715=3 QA GLY 121 - HA PRO 375 poor 8 76 - 10 - 5.5/2716=4, 8.2/2715=2 HA ARG 46 - HA PRO 375 lone 6 85 - 8 - 6.7/2716=3 HA ARG 46 - HA PRO 75 lone 6 85 - 7 - 6.7/2716=3 HA GLN 105 - HA PRO 375 lone 5 68 - 8 - 3.6/2714=2 HA GLN 105 - HA PRO 75 lone 5 68 - 7 - 3.6/2714=2 Peak 1000 from c13no.peaks (3.18, 4.35, 64.12 ppm; 5.22 A): 4 out of 8 assignments used, quality = 1.00: * HD3 PRO 75 + HA PRO 75 OK 100 100 - 100 - 3.6=100 HD3 PRO 75 + HA PRO 375 OK 82 100 - 82 - 2705/3.5=14, 1005=13, 1.8/1006=12, 2.9/247=12...(25) QD ARG 74 + HA PRO 75 OK 61 89 - 68 - 7.1=40, 2653/4.8=10, 1270/6.1=9, 2701/2.2=6...(12) QD ARG 74 + HA PRO 375 OK 50 89 - 57 - 2653/4.8=7, 2659/6.2=6, 6.2/1005=6, 6.2/1006=6...(17) HD3 ARG 70 - HA PRO 75 OK 36 93 - 38 - 2605/5.6=9, 3.0/2676=6, 2590/3.6=6, 2569/3.5=3...(10) HD3 ARG 70 - HA PRO 375 OK 35 93 - 38 - 2605/5.9=9, 3.0/2676=6, 2590/3.6=6, 2569/3.5=4...(10) HD2 ARG 44 - HA PRO 375 OK 12 100 - 12 - 1819/3.5=3, 2701/2.2=1, 2675/3.6=1 HD2 ARG 44 - HA PRO 75 OK 12 100 - 12 - 1819/3.5=3, 2701/2.2=1, 2675/3.6=1 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): 2 out of 8 assignments used, quality = 1.00: * HA PRO 75 + HD3 PRO 75 OK 100 100 - 100 - 3.6=100 HA PRO 75 + HD3 PRO 375 OK 62 100 - 62 - 1006/1.8=10, 247/2.9=8, 3.6/2705=7, 2698/2.2=7...(21) HA ARG 124 - HD3 PRO 375 OK 15 89 - 17 - 1006/1.8=2, 247/2.9=2, 2698/2.2=2, 2.9/2703=2 HA ARG 124 - HD3 PRO 75 OK 15 89 - 16 - 1006/1.8=2, 247/2.9=2, 2698/2.2=2, 2.9/2703=2 HA GLN 107 - HD3 PRO 375 OK 14 78 - 19 - 5.4/2690=3, 3.6/2703=3, 1006/1.8=2, 5.7/2678=2...(9) HA GLN 107 - HD3 PRO 75 OK 14 78 - 18 - 5.4/2690=3, 3.6/2703=3, 1006/1.8=2, 5.7/2678=2...(8) HA ARG 123 - HD3 PRO 375 poor 9 76 - 12 - 3.6/2703=2, 1006/1.8=2, 247/2.9=1, 2698/2.2=1 HA ARG 123 - HD3 PRO 75 poor 9 76 - 11 - 3.6/2703=2, 1006/1.8=2, 247/2.9=1 Peak 1006 from c13no.peaks (4.35, 4.00, 51.25 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: * HA PRO 75 + HD2 PRO 75 OK 100 100 - 100 - 3.6=100 HA PRO 75 + HD2 PRO 375 OK 60 100 - 60 - 1005/1.8=9, 247/2.9=7, 2.2/2686=7, 2698/2.2=7...(20) HA GLN 107 - HD2 PRO 375 OK 15 78 - 19 - 3.6/500=3, 5.4/2691=3, 1005/1.8=2, 5.7/2682=2...(7) HA ARG 124 - HD2 PRO 375 OK 15 89 - 17 - 1005/1.8=2, 2.9/2707=2, 247/2.9=2, 2698/2.2=2 HA GLN 107 - HD2 PRO 75 OK 15 78 - 19 - 3.6/500=3, 5.4/2691=2, 1005/1.8=2, 5.7/2682=2...(7) HA ARG 124 - HD2 PRO 75 OK 15 89 - 16 - 1005/1.8=2, 2.9/2707=2, 247/2.9=2, 2698/2.2=2 HA ARG 123 - HD2 PRO 375 OK 10 76 - 13 - 3.6/2707=2, 1005/1.8=1, 3.9/3549=1 HA ARG 123 - HD2 PRO 75 poor 10 76 - 13 - 3.6/2707=2, 1005/1.8=1, 3.9/3549=1 Peak 1009 from c13no.peaks (2.09, 3.18, 51.25 ppm; 4.34 A): 2 out of 24 assignments used, quality = 1.00: * QB PRO 75 + HD3 PRO 75 OK 100 100 - 100 - 2.9=100 QB PRO 75 + HD3 PRO 375 OK 80 100 - 80 - 2.2/1005=11, 3.6/2705=10, 2686/1.8=9, 2.9/2689=9...(31) HG2 PRO 109 - HD3 PRO 375 OK 35 89 - 40 - 2.3/2688=7, ~2696=6, ~2687=5, 2686/1.8=4...(16) HG2 PRO 109 - HD3 PRO 75 OK 35 89 - 40 - 2.3/2688=7, ~2696=6, ~2687=5, 2686/1.8=4...(16) HB2 PRO 112 - HD3 PRO 375 OK 24 98 - 24 - 2686/1.8=3, 3802/3.8=3, 2.3/2677=2, 3752/7.3=2...(11) HB2 PRO 112 - HD3 PRO 75 OK 23 98 - 23 - 2686/1.8=3, 3802/3.8=2, 2.3/2677=2, ~2684=2...(11) QB GLN 105 - HD3 PRO 375 lone 7 99 - 7 - QB GLN 105 - HD3 PRO 75 lone 7 99 - 7 - HG3 PRO 97 - HD3 PRO 375 lone 4 97 - 4 - HG3 PRO 97 - HD3 PRO 75 lone 4 97 - 4 - HB3 PRO 58 - HD3 PRO 375 lone 3 93 - 3 - HB3 PRO 58 - HD3 PRO 75 lone 3 93 - 3 - HG3 PRO 98 - HD3 PRO 75 lone 2 95 - 2 - QG PRO 126 - HD3 PRO 375 lone 2 81 - 3 - HG3 PRO 98 - HD3 PRO 375 lone 2 95 - 2 - QG PRO 126 - HD3 PRO 75 lone 2 81 - 3 - QB GLU 114 - HD3 PRO 375 lone 2 71 - 3 - QB GLU 114 - HD3 PRO 75 lone 2 71 - 3 - QB GLN 59 - HD3 PRO 375 lone 1 81 - 2 - QB GLN 59 - HD3 PRO 75 lone 1 81 - 2 - HB3 PRO 38 - HD3 PRO 375 lone 1 98 - 1 - HB3 PRO 38 - HD3 PRO 75 lone 1 98 - 1 - HG3 PRO 40 - HD3 PRO 375 lone 1 78 - 1 - HG3 PRO 40 - HD3 PRO 75 lone 1 78 - 1 - Peak 1010 from c13no.peaks (1.99, 3.18, 51.25 ppm; 3.80 A): 4 out of 28 assignments used, quality = 1.00: * QG PRO 75 + HD3 PRO 75 OK 100 100 - 100 - 2.2=100 QG PRO 75 + HD3 PRO 375 OK 71 100 - 71 - 2.2/2689=8, 2.0/1009=7, 3.5/1005=6, 2702=6...(30) QB ARG 70 + HD3 PRO 375 OK 52 99 - 53 - 2.5/2688=9, 2583=6, 2.5/2678=6, ~2687=5...(21) QB ARG 70 + HD3 PRO 75 OK 51 99 - 52 - 2.5/2688=9, 2583=6, 2.5/2678=5, ~2687=5...(21) QB GLU 76 - HD3 PRO 75 OK 44 100 - 44 - 6.9=16, 3.4/2705=8, ~2719=6, ~310=4...(11) QB GLU 76 - HD3 PRO 375 OK 44 100 - 44 - 3.4/2705=7, 2738/5.6=6, ~2719=5, 5.3/1005=4...(20) HB2 PRO 109 - HD3 PRO 375 OK 35 100 - 35 - ~2696=5, 3.0/2688=5, ~2687=3, 249/2.9=3...(15) HB2 PRO 109 - HD3 PRO 75 OK 34 100 - 35 - ~2696=5, 3.0/2688=5, ~2687=3, 249/2.9=3...(15) HG LEU 93 - HD3 PRO 375 OK 17 97 - 17 - 2.1/2681=3, 2702=2, ~3277=1, 2699/1.8=1 HG LEU 93 - HD3 PRO 75 OK 16 97 - 17 - 2.1/2681=3, 2702=2, ~3277=1, 2699/1.8=1 QB ARG 123 - HD3 PRO 375 OK 15 95 - 16 - 2.5/2690=2, 4.0/2703=2, ~2691=1, ~3549=1 QB ARG 123 - HD3 PRO 75 OK 15 95 - 15 - 2.5/2690=2, 4.0/2703=2, ~2691=1 HB2 ARG 103 - HD3 PRO 375 lone 8 98 - 8 - 5.7/1589=2 HB2 ARG 103 - HD3 PRO 75 lone 8 98 - 8 - 5.7/1589=2 HB3 GLU 60 - HD3 PRO 375 lone 4 87 - 4 - 2234/4.8=1 QB GLN 82 - HD3 PRO 375 lone 4 96 - 4 - HB3 GLU 60 - HD3 PRO 75 lone 4 87 - 4 - 2234/4.8=1 QB GLN 82 - HD3 PRO 75 lone 4 96 - 4 - HB VAL 104 - HD3 PRO 75 lone 3 81 - 4 - HB VAL 104 - HD3 PRO 375 lone 3 81 - 4 - HB3 PRO 98 - HD3 PRO 75 lone 3 100 - 3 - HB3 PRO 98 - HD3 PRO 375 lone 3 100 - 3 - HB3 PRO 126 - HD3 PRO 375 lone 3 100 - 3 - HB3 PRO 126 - HD3 PRO 75 lone 3 100 - 3 - HB2 GLU 53 - HD3 PRO 75 lone 2 95 - 2 - HB2 GLU 53 - HD3 PRO 375 lone 2 95 - 2 - HB2 GLU 81 - HD3 PRO 375 lone 1 65 - 1 - HB2 GLU 81 - HD3 PRO 75 lone 1 65 - 1 - 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): 2 out of 4 assignments used, quality = 1.00: * HD3 PRO 109 + HA PRO 109 OK 100 100 - 100 - 3.6=100 HD3 PRO 109 + HA PRO 409 OK 82 100 - 82 - 1.8/474=17, 3677/3.6=15, 3666=14, 3684/3.8=13...(19) HA ARG 70 - HA PRO 409 OK 25 89 - 28 - 3684/3.8=5, 3677/3.6=3, ~3703=3, ~3701=3...(12) HA ARG 70 - HA PRO 109 OK 24 89 - 27 - 3684/3.8=4, 3677/3.6=3, ~3703=3, ~3701=3...(12) Peak 1017 from c13no.peaks (1.75, 4.46, 62.99 ppm; 4.63 A): 3 out of 28 assignments used, quality = 1.00: * HG3 PRO 109 + HA PRO 109 OK 100 100 - 100 - 3.8=100 HG3 PRO 109 + HA PRO 409 OK 74 100 - 75 - 3682=13, 3683/3.6=12, 2.3/474=12, 2.3/1018=12...(17) HB2 ARG 108 + HA PRO 109 OK 53 92 - 58 - 6.1=44, 7.6/560=5, 8.0/3711=4, 3668/3.6=4...(10) HB2 ARG 108 - HA PRO 409 OK 39 92 - 42 - 4.8/474=8, 4.8/1016=7, 6.7/1018=4, 6.5/3682=4...(17) HG2 ARG 70 - HA PRO 409 OK 19 100 - 19 - 1193/3.6=4, 3.8/1016=2, ~3688=2, 2.5/472=2...(9) HG2 ARG 70 - HA PRO 109 OK 19 100 - 19 - 1193/3.6=4, 3.8/1016=2, ~3688=2, 2.5/472=2...(9) HB2 LEU 86 - HA PRO 109 OK 18 90 - 20 - 7.5/3035=3, ~3692=2, 7.5/3034=2, ~1094=2...(8) HB2 LEU 86 - HA PRO 409 OK 18 90 - 19 - 7.5/3035=3, 7.5/3034=2, ~3692=2, ~3691=2...(7) QD LYS 80 - HA PRO 409 OK 17 99 - 17 - 2879/3.8=4, ~2864=2, 2.5/2877=2, ~2868=2...(6) QD LYS 80 - HA PRO 109 OK 16 99 - 17 - 2879/3.8=3, ~2864=2, 2.5/2877=2, ~2868=2...(6) QB LEU 84 - HA PRO 109 OK 14 99 - 14 - 7.0/3035=3, 7.0/3034=2, 5.4/474=1, 5.1/473=1 QB LEU 84 - HA PRO 409 OK 14 99 - 14 - 7.0/3035=3, 7.0/3034=2, 5.4/474=1, 5.1/473=1 QE MET 83 - HA PRO 409 poor 9 71 - 12 - 1640/3.6=3, 1644=2, 5.3/474=1, 1645/6.3=1 QE MET 83 - HA PRO 109 poor 8 71 - 12 - 1640/3.6=3, 1644=2, 5.3/474=1 HB2 LEU 62 - HA PRO 109 lone 8 100 - 8 - ~3686=2, ~2282=1 HB2 LEU 62 - HA PRO 409 lone 8 100 - 8 - ~3686=2, ~2282=1 HG2 ARG 78 - HA PRO 409 lone 6 83 - 8 - 2816/5.8=1, 2815/6.3=1, 2829/5.9=1 HG2 ARG 78 - HA PRO 109 lone 6 83 - 7 - 2816/6.1=1, 2815/6.3=1 HB2 LEU 45 - HA PRO 109 lone 5 99 - 5 - 4.0/130=2 HB2 LEU 45 - HA PRO 409 lone 5 99 - 5 - 4.0/130=2 HG3 ARG 103 - HA PRO 109 lone 4 100 - 4 - HG3 ARG 103 - HA PRO 409 lone 3 100 - 3 - HG3 ARG 123 - HA PRO 109 lone 3 100 - 3 - HG3 ARG 123 - HA PRO 409 lone 3 100 - 3 - HG LEU 89 - HA PRO 409 lone 1 89 - 1 - HG LEU 89 - HA PRO 109 lone 1 89 - 1 - ?HB3 LEU 73 - HA PRO 109 lone 0 29 - 1 - ?HB3 LEU 73 - HA PRO 409 lone 0 29 - 1 - Peak 1018 from c13no.peaks (1.89, 4.46, 62.99 ppm; 3.65 A): 2 out of 14 assignments used, quality = 1.00: * HB3 PRO 109 + HA PRO 109 OK 100 100 - 100 - 2.3=100 HB3 PRO 109 + HA PRO 409 OK 57 100 - 57 - 3687=10, 1.8/472=7, 3.9/560=7, 3.0/474=7...(18) HB3 PRO 112 - HA PRO 409 OK 16 78 - 21 - 3.9/3693=3, 7.1/553=2, 3808/3.6=2, 1.8/473=2...(8) HB3 PRO 112 - HA PRO 109 OK 16 78 - 20 - 3.9/3693=3, 7.1/553=2, 3808/3.6=2, 1.8/473=2...(6) HB2 LYS 80 - HA PRO 109 lone 6 95 - 6 - HB2 LYS 80 - HA PRO 409 lone 6 95 - 6 - QB ALA 61 - HA PRO 109 lone 4 99 - 4 - QB ALA 61 - HA PRO 409 lone 4 99 - 4 - HG LEU 96 - HA PRO 109 lone 3 96 - 4 - HG LEU 96 - HA PRO 409 lone 3 96 - 3 - HB2 ARG 124 - HA PRO 109 lone 2 97 - 2 - HB2 ARG 124 - HA PRO 409 lone 2 97 - 2 - QB ARG 66 - HA PRO 109 lone 1 71 - 1 - QB ARG 66 - HA PRO 409 lone 1 71 - 1 - 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): 4 out of 30 assignments used, quality = 1.00: * HD3 PRO 112 + HA PRO 112 OK 100 100 - 100 - 3.6=100 HD3 PRO 112 + HA PRO 412 OK 84 100 - 84 - 2.3/485=13, ~488=10, 3757/3.8=10, 3764/4.8=9...(34) HA GLU 113 + HA PRO 112 OK 70 99 - 71 - 5.4=47, 3.6/3803=6, 3854/2.3=5, 491/6.6=5...(19) HA GLU 113 + HA PRO 412 OK 64 99 - 65 - 3821/3.5=7, 3.6/3803=6, 2.9/548=6, 6.3/485=5...(33) HA3 GLY 110 - HA PRO 412 OK 44 95 - 46 - 3718/3.5=5, 3717/5.9=4, 3.5/557=4, 3.0/3809=3...(20) HA3 GLY 110 - HA PRO 112 OK 43 95 - 46 - 8.1=14, 3718/3.6=5, 3.5/557=4, 5.3/3731=3...(15) HA LEU 62 - HA PRO 412 OK 26 71 - 37 - 4.0/3745=8, 4.3/3742=7, 4.0/3746=7, 3.0/877=3...(11) HA LEU 62 - HA PRO 112 OK 26 71 - 37 - 4.0/3745=8, 4.3/3742=7, 4.0/3746=7, 3.0/877=3...(11) HD2 PRO 97 - HA PRO 412 OK 14 96 - 15 - 3800/2.3=1, 3801/2.3=1, 2.3/3741=1, ~3379=1 HD2 PRO 97 - HA PRO 112 OK 14 96 - 14 - 3800/2.3=1, 3801/2.3=1, 2.3/3741=1, ~3379=1 HD3 PRO 58 - HA PRO 412 OK 13 98 - 14 - 2.3/3741=1, 2153/2.3=1 HD3 PRO 58 - HA PRO 112 OK 13 98 - 13 - 2.3/3741=1, 2153/2.3=1 HA ARG 66 - HA PRO 412 OK 11 99 - 11 - 6.3/3744=2 HA ARG 66 - HA PRO 112 OK 10 99 - 10 - 6.3/3744=2 HA VAL 104 - HA PRO 412 lone 10 98 - 10 - 3.0/3804=2 HA VAL 104 - HA PRO 112 lone 9 98 - 9 - 3.0/3804=2 HA LYS 80 - HA PRO 412 lone 7 90 - 8 - 3.6/346=1 HA LYS 80 - HA PRO 112 lone 7 90 - 7 - 3.6/346=1 HA2 GLY 94 - HA PRO 412 lone 5 87 - 6 - HA2 GLY 94 - HA PRO 112 lone 5 87 - 6 - HA GLU 81 - HA PRO 112 lone 5 65 - 8 - 3.0/346=1 HA GLU 81 - HA PRO 412 lone 5 65 - 7 - 3.0/346=1 HD2 PRO 126 - HA PRO 412 lone 4 90 - 4 - HD2 PRO 126 - HA PRO 112 lone 4 90 - 4 - HA ARG 48 - HA PRO 412 lone 3 63 - 5 - HD3 PRO 98 - HA PRO 412 lone 3 60 - 5 - HA ARG 48 - HA PRO 112 lone 3 63 - 4 - HD3 PRO 98 - HA PRO 112 lone 3 60 - 5 - HA GLU 54 - HA PRO 112 lone 1 71 - 2 - HA GLU 54 - HA PRO 412 lone 1 71 - 2 - Peak 1036 from c13no.peaks (4.13, 3.98, 66.42 ppm; 4.28 A): 2 out of 14 assignments used, quality = 1.00: * HD2 PRO 112 + HA PRO 112 OK 100 100 - 100 - 3.6=100 HD2 PRO 112 + HA PRO 412 OK 87 100 - 87 - 2.3/485=14, 3770/3.8=12, ~488=11, 3765/4.8=10...(34) HA ARG 74 - HA PRO 412 OK 33 100 - 33 - 3799/2.3=4, 3802/2.3=3, 3781/3.8=3, 3783/3.8=3...(15) HA ARG 74 - HA PRO 112 OK 32 100 - 32 - 3799/2.3=3, 3802/2.3=3, 3781/3.8=3, 3783/3.8=3...(15) HA GLN 64 - HA PRO 412 OK 19 95 - 20 - 8.8/3745=2, 6.1/3744=2, 3799/2.3=2, 8.8/3746=2...(10) HA GLN 64 - HA PRO 112 OK 18 95 - 19 - 8.8/3745=2, 6.1/3744=2, 3799/2.3=2, 8.8/3746=2...(10) HA ALA 102 - HA PRO 412 OK 12 100 - 12 - 1587/2.3=2 HA PHE 50 - HA PRO 412 OK 12 99 - 12 - 3799/2.3=1, 3.7/83=1, 3802/2.3=1 HA ALA 102 - HA PRO 112 OK 12 100 - 12 - 1587/2.3=2 HA PHE 50 - HA PRO 112 OK 12 99 - 12 - 3799/2.3=1, 3.7/83=1 HA GLU 99 - HA PRO 412 poor 10 87 - 11 - 3761/3.6=1, 3802/2.3=1, 3799/2.3=1 HA GLU 99 - HA PRO 112 poor 9 87 - 11 - 3761/3.6=1, 3799/2.3=1, 3802/2.3=1 HA PRO 98 - HA PRO 412 lone 4 63 - 6 - HA PRO 98 - HA PRO 112 lone 4 63 - 6 - Peak 1037 from c13no.peaks (1.91, 3.98, 66.42 ppm; 3.75 A): 4 out of 24 assignments used, quality = 1.00: * HB3 PRO 112 + HA PRO 112 OK 100 100 - 100 - 2.3=100 HB3 PRO 112 + HA PRO 412 OK 78 100 - 78 - 2.3/485=11, ~488=8, 3798/2.3=8, 1042=7...(36) HB3 GLU 113 + HA PRO 112 OK 51 97 - 53 - 6.1=23, 3827/3.6=7, 4.6/3803=4, 3798/2.3=4...(19) HB3 GLU 113 + HA PRO 412 OK 46 97 - 47 - 3827/3.5=6, 4.6/3803=4, 4.0/548=4, 3798/2.3=4...(28) QB ALA 61 - HA PRO 412 OK 28 92 - 30 - 6.0/3745=4, 6.0/3746=3, 6.4/3742=3, 1604=2...(10) QB ALA 61 - HA PRO 112 OK 28 92 - 30 - 6.0/3745=4, 6.0/3746=3, 6.4/3742=3, 1604=2...(10) HB2 ARG 74 - HA PRO 412 OK 22 95 - 23 - 3.0/1036=2, 3798/2.3=2, 2652/3.6=2, ~2666=2...(13) HB2 ARG 74 - HA PRO 112 OK 21 95 - 22 - 3.0/1036=2, 3798/2.3=2, 2652/3.6=2, ~2666=2...(11) HB3 PRO 109 - HA PRO 412 OK 20 78 - 25 - 3694/3.5=3, 3700/5.9=2, 3.9/3809=2, 3773/3.6=2...(12) HB3 PRO 109 - HA PRO 112 OK 18 78 - 23 - 3694/3.6=2, 3700/5.8=2, 3.9/3809=2, 3773/3.6=1...(10) HG LEU 118 - HA PRO 412 poor 9 68 - 13 - 2.1/3743=2, ~3796=1, 2.1/3743=1, ~3794=1 HG LEU 118 - HA PRO 112 poor 9 68 - 13 - 2.1/3743=2, ~3796=1, 2.1/3743=1, 5.0/3803=1 QB ARG 46 - HA PRO 412 lone 7 90 - 7 - QB ARG 46 - HA PRO 112 lone 6 90 - 7 - HB2 LEU 93 - HA PRO 412 lone 6 78 - 8 - HB2 LEU 93 - HA PRO 112 lone 6 78 - 8 - HB3 ARG 103 - HA PRO 412 lone 6 99 - 6 - HB3 ARG 103 - HA PRO 112 lone 6 99 - 6 - HB2 ARG 124 - HA PRO 412 lone 3 97 - 3 - HG LEU 122 - HA PRO 412 lone 3 68 - 4 - HG LEU 122 - HA PRO 112 lone 3 68 - 4 - HB2 ARG 124 - HA PRO 112 lone 3 97 - 3 - HB3 GLU 125 - HA PRO 412 lone 1 65 - 1 - HB3 GLU 125 - HA PRO 112 lone 1 65 - 1 - Peak 1038 from c13no.peaks (1.82, 3.98, 66.42 ppm; 4.01 A): 2 out of 24 assignments used, quality = 1.00: * HG3 PRO 112 + HA PRO 112 OK 100 100 - 100 - 3.8=100 HG3 PRO 112 + HA PRO 412 OK 82 100 - 83 - 1.8/485=13, 1050/3.8=13, ~488=11, 3797/2.3=10...(32) HG LEU 87 - HA PRO 412 OK 18 95 - 19 - 2.1/3744=4, ~3795=2, ~3793=2, 3797/2.3=2...(8) HG LEU 87 - HA PRO 112 OK 17 95 - 18 - 2.1/3744=3, 3101/6.5=2, ~3795=2, ~3793=2...(7) HB3 ARG 74 - HA PRO 412 OK 17 73 - 23 - 3.0/1036=2, 2666/2.3=2, 1.8/1037=2, 2651/3.6=2...(14) HB3 ARG 74 - HA PRO 112 OK 16 73 - 22 - 3.0/1036=2, 2666/2.3=2, 1.8/1037=2, 2651/3.6=2...(14) HB ILE 100 - HA PRO 412 OK 15 99 - 15 - 2.1/3743=2, 3797/2.3=2, 3755/3.6=2, ~3796=2...(7) HB ILE 100 - HA PRO 112 OK 14 99 - 14 - 2.1/3743=2, 3797/2.3=2, 3755/3.6=2, ~3796=2...(7) HG LEU 86 - HA PRO 412 OK 10 90 - 11 - 2.1/3743=2, 3797/2.3=1, ~3796=1, ~3794=1 HG LEU 84 - HA PRO 412 OK 10 100 - 10 - 2.1/3744=3, ~3793=1, ~3795=1, 3797/2.3=1 HG LEU 86 - HA PRO 112 OK 10 90 - 11 - 2.1/3743=1, 3797/2.3=1, ~3796=1, 3786/3.8=1 HG LEU 84 - HA PRO 112 OK 10 100 - 10 - 2.1/3744=2, ~3793=1, ~3795=1, 3797/2.3=1 HG2 GLN 91 - HA PRO 412 lone 7 90 - 8 - HG2 GLN 91 - HA PRO 112 lone 7 90 - 8 - HG2 ARG 103 - HA PRO 412 lone 6 97 - 6 - HG2 ARG 103 - HA PRO 112 lone 5 97 - 5 - HG2 ARG 123 - HA PRO 412 lone 3 100 - 3 - HB2 LEU 122 - HA PRO 412 lone 3 68 - 4 - HG2 ARG 123 - HA PRO 112 lone 3 100 - 3 - HB2 LEU 122 - HA PRO 112 lone 3 68 - 4 - HB3 ARG 124 - HA PRO 412 lone 2 76 - 2 - HB3 ARG 124 - HA PRO 112 lone 2 76 - 2 - HB3 GLU 41 - HA PRO 412 lone 1 68 - 1 - HB3 GLU 41 - HA PRO 112 lone 1 68 - 1 - 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): 2 out of 32 assignments used, quality = 1.00: * HB2 PRO 112 + HB3 PRO 112 OK 100 100 - 100 - 1.8=100 HB2 PRO 112 + HB3 PRO 412 OK 82 100 - 82 - 488/2.3=11, 3798=9, 3797/2.3=7, ~488=7...(50) QB GLU 114 - HB3 PRO 112 OK 29 90 - 32 - 7.9=7, 3861/3.9=3, 3.4/1280=3, 484/2.3=2...(13) QB GLU 114 - HB3 PRO 412 OK 28 90 - 32 - 3861/3.9=3, 3.4/1280=3, 484/2.3=2, 4.0/1283=2...(14) HG2 PRO 109 - HB3 PRO 412 OK 17 99 - 17 - ~3679=2, 5.0/1255=1, ~3673=1, 3784/2.3=1 HG2 PRO 109 - HB3 PRO 112 OK 16 99 - 16 - ~3679=1, 5.0/1255=1, ~3673=1 HG3 PRO 97 - HB3 PRO 412 OK 14 100 - 14 - ~3759=1 HG3 PRO 97 - HB3 PRO 112 OK 14 100 - 14 - ~3759=1 QB PRO 75 - HB3 PRO 412 OK 12 98 - 12 - QB PRO 75 - HB3 PRO 112 OK 11 98 - 12 - QB GLN 59 - HB3 PRO 112 lone 9 96 - 9 - QB GLN 59 - HB3 PRO 412 lone 9 96 - 9 - HB2 LEU 118 - HB3 PRO 412 poor 8 76 - 11 - 3.1/3796=1 HB2 LEU 118 - HB3 PRO 112 poor 8 76 - 11 - 3.1/3796=1 HB3 PRO 58 - HB3 PRO 412 lone 7 76 - 9 - HB3 PRO 58 - HB3 PRO 112 lone 7 76 - 9 - QB GLN 105 - HB3 PRO 412 lone 6 100 - 6 - QB GLN 105 - HB3 PRO 112 lone 6 100 - 6 - QB GLU 85 - HB3 PRO 412 lone 5 71 - 8 - 3043/3.9=1, 3041/7.1=1 QB GLU 85 - HB3 PRO 112 lone 5 71 - 7 - 3043/3.9=1, 3041/7.1=1 HB3 PRO 38 - HB3 PRO 412 lone 3 87 - 3 - HB3 PRO 38 - HB3 PRO 112 lone 3 87 - 3 - HG3 PRO 98 - HB3 PRO 412 lone 3 100 - 3 - HG3 PRO 98 - HB3 PRO 112 lone 3 100 - 3 - QB GLU 67 - HB3 PRO 412 lone 2 73 - 3 - QB GLU 67 - HB3 PRO 112 lone 2 73 - 3 - HB2 GLU 60 - HB3 PRO 412 lone 2 63 - 3 - HB2 GLU 60 - HB3 PRO 112 lone 2 63 - 3 - QG PRO 126 - HB3 PRO 412 lone 1 57 - 2 - QG PRO 126 - HB3 PRO 112 lone 1 57 - 2 - HG3 PRO 40 - HB3 PRO 412 lone 1 95 - 1 - HG3 PRO 40 - HB3 PRO 112 lone 1 95 - 1 - Peak 1042 from c13no.peaks (3.98, 1.91, 32.80 ppm; 3.94 A): 4 out of 28 assignments used, quality = 1.00: * HA PRO 112 + HB3 PRO 112 OK 100 100 - 100 - 2.3=100 HA PRO 112 + HB3 PRO 412 OK 82 100 - 82 - 485/2.3=12, ~488=9, 2.3/1041=8, 1037=8...(39) HB3 SER 111 + HB3 PRO 412 OK 67 93 - 72 - 3733/3.0=8, ~3767=7, ~3766=7, ~3765=6...(32) HB3 SER 111 + HB3 PRO 112 OK 62 93 - 67 - 7.2=16, 3733/3.0=9, ~3767=7, ~3766=7...(20) HD2 PRO 75 - HB3 PRO 412 OK 18 83 - 22 - 3.8/3799=2, 2686/1.8=2, 2684/2.3=2, ~1009=2...(11) HD2 PRO 75 - HB3 PRO 112 OK 17 83 - 21 - 3.8/3799=2, 2686/1.8=2, 2684/2.3=2, ~1009=2...(10) HA PHE 92 - HB3 PRO 412 OK 13 95 - 14 - 3.0/1166=2, 3.7/144=2 HA PHE 92 - HB3 PRO 112 OK 13 95 - 14 - 3.0/1166=2, 3.7/144=2 HA GLN 91 - HB3 PRO 112 OK 11 97 - 11 - 3.6/1166=2, 379/2.3=1 HA GLN 59 - HB3 PRO 412 OK 11 73 - 14 - 2196/3791=1 HA GLN 91 - HB3 PRO 412 OK 10 97 - 11 - 3.6/1166=2, 379/2.3=1 HA GLN 59 - HB3 PRO 112 OK 10 73 - 14 - 2196/3791=1 HA ARG 46 - HB3 PRO 412 OK 10 100 - 10 - HA GLN 105 - HB3 PRO 412 OK 10 99 - 10 - 459/1.8=1 HA ARG 46 - HB3 PRO 112 OK 10 100 - 10 - HA GLN 105 - HB3 PRO 112 lone 10 99 - 10 - 459/1.8=1 QA GLY 127 - HB3 PRO 412 lone 8 96 - 8 - ~288=2, ~3804=1 QA GLY 127 - HB3 PRO 112 lone 7 96 - 8 - ~288=1, ~3804=1 QA GLY 106 - HB3 PRO 412 poor 7 63 - 11 - ~526=2, ~528=1 QA GLY 106 - HB3 PRO 112 poor 7 63 - 11 - ~526=2, ~528=1 HA GLN 71 - HB3 PRO 412 lone 5 100 - 5 - HA GLN 71 - HB3 PRO 112 lone 5 100 - 5 - HA GLN 82 - HB3 PRO 412 lone 5 65 - 8 - 2.9/1059=3, ~3807=1 HA GLN 82 - HB3 PRO 112 lone 5 65 - 7 - 2.9/1059=3, ~3807=1 QA GLY 121 - HB3 PRO 412 lone 4 100 - 4 - QA GLY 121 - HB3 PRO 112 lone 4 100 - 4 - HB3 SER 79 - HB3 PRO 412 lone 3 89 - 3 - HB3 SER 79 - HB3 PRO 112 lone 3 89 - 3 - 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): 4 out of 28 assignments used, quality = 1.00: * HA PRO 112 + HG2 PRO 112 OK 100 100 - 100 - 3.8=100 HA PRO 112 + HG2 PRO 412 OK 85 100 - 85 - 2.3/488=17, 485=15, 3.8/1050=13, 3.6/3770=11...(31) HB3 SER 111 + HG2 PRO 412 OK 74 93 - 80 - 2.9/3767=12, 3733/2.3=10, 4.6/3770=9, ~3766=8...(29) HB3 SER 111 + HG2 PRO 112 OK 68 93 - 73 - 6.7=23, 2.9/3767=12, 3733/2.3=12, ~3734=8...(17) HD2 PRO 75 - HG2 PRO 412 OK 18 83 - 22 - 3.8/3783=3, 2686/2.3=2, 2684/1.8=2, ~2677=2...(12) HD2 PRO 75 - HG2 PRO 112 OK 17 83 - 21 - 3.8/3783=2, 2686/2.3=2, 2684/1.8=2, ~2677=2...(11) HA ARG 46 - HG2 PRO 412 OK 15 100 - 15 - 5.7/300=7, 7.8/311=1 HA ARG 46 - HG2 PRO 112 OK 15 100 - 15 - 5.7/300=7, 7.8/311=1 HA GLN 105 - HG2 PRO 412 lone 10 99 - 10 - 459/2.3=1 HA GLN 105 - HG2 PRO 112 lone 9 99 - 9 - 459/2.3=1 HA GLN 91 - HG2 PRO 412 lone 9 97 - 9 - 379/1.8=1 HA GLN 91 - HG2 PRO 112 lone 9 97 - 9 - 379/1.8=1 HA PHE 92 - HG2 PRO 412 lone 9 95 - 9 - ~1166=1 HA GLN 59 - HG2 PRO 412 poor 9 73 - 12 - 2.9/3811=2 HA PHE 92 - HG2 PRO 112 lone 9 95 - 9 - ~1166=1 HA GLN 59 - HG2 PRO 112 poor 8 73 - 12 - 2.9/3811=2 QA GLY 127 - HG2 PRO 412 lone 7 96 - 7 - ~288=2 QA GLY 127 - HG2 PRO 112 lone 7 96 - 7 - ~288=2 HA GLN 71 - HG2 PRO 412 lone 6 100 - 6 - 8.6/3749=1 QA GLY 106 - HG2 PRO 412 poor 6 63 - 10 - ~526=3, ~528=2, ~522=1 QA GLY 106 - HG2 PRO 112 lone 6 63 - 10 - ~526=3, ~528=2, ~522=1 HA GLN 71 - HG2 PRO 112 lone 6 100 - 6 - 8.6/3749=1 QA GLY 121 - HG2 PRO 412 lone 3 100 - 3 - HA GLN 82 - HG2 PRO 412 lone 3 65 - 5 - ~1059=2, ~3807=1 QA GLY 121 - HG2 PRO 112 lone 3 100 - 3 - HA GLN 82 - HG2 PRO 112 lone 3 65 - 5 - ~1059=2, ~3807=1 HB3 SER 79 - HG2 PRO 412 lone 2 89 - 2 - HB3 SER 79 - HG2 PRO 112 lone 2 89 - 2 - Peak 1050 from c13no.peaks (2.54, 1.82, 28.60 ppm; 3.43 A): 2 out of 4 assignments used, quality = 1.00: * HG2 PRO 112 + HG3 PRO 112 OK 100 100 - 100 - 1.8=100 HG2 PRO 112 + HG3 PRO 412 OK 86 100 - 86 - 488/2.3=13, 3786=12, 3770/2.3=10, 3757/2.3=8...(38) HB3 CYS 69 - HG3 PRO 412 lone 4 63 - 6 - HB3 CYS 69 - HG3 PRO 112 lone 4 63 - 6 - Peak 1051 from c13no.peaks (1.82, 1.82, 28.60 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 Peak 1052 from c13no.peaks (3.98, 1.82, 28.60 ppm; 3.83 A): 4 out of 28 assignments used, quality = 1.00: * HA PRO 112 + HG3 PRO 112 OK 99 100 - 99 - 3.8=98, 4.8/3766=7, 3.6/3814=5, 3803/7.4=2...(8) HA PRO 112 + HG3 PRO 412 OK 79 100 - 79 - 485/1.8=12, 3.8/1050=11, ~488=10, 1038=10...(30) HB3 SER 111 + HG3 PRO 412 OK 66 93 - 71 - 2.9/3766=10, 3733/2.3=9, ~3767=7, ~3765=7...(26) HB3 SER 111 + HG3 PRO 112 OK 62 93 - 66 - 6.7=19, 3733/2.3=10, 2.9/3766=10, ~3734=7...(16) HD2 PRO 75 - HG3 PRO 412 OK 18 83 - 21 - 2684=2, 3.8/3781=2, 1.8/2677=2, 2686/2.3=2...(10) HD2 PRO 75 - HG3 PRO 112 OK 17 83 - 20 - 2684=2, 3.8/3781=2, 1.8/2677=2, 2686/2.3=2...(9) HA GLN 91 - HG3 PRO 412 lone 9 97 - 10 - 379=1 HA GLN 91 - HG3 PRO 112 lone 9 97 - 9 - 379=1, 2.5/382=1 HA PHE 92 - HG3 PRO 412 lone 9 95 - 9 - ~1166=1 HA PHE 92 - HG3 PRO 112 lone 9 95 - 9 - ~1166=1 HA GLN 105 - HG3 PRO 412 lone 8 99 - 8 - 459/2.3=1 HA GLN 105 - HG3 PRO 112 lone 8 99 - 8 - 459/2.3=1 HA GLN 59 - HG3 PRO 412 lone 7 73 - 9 - 2.9/3813=1 HA ARG 46 - HG3 PRO 412 lone 7 100 - 7 - HA GLN 59 - HG3 PRO 112 lone 7 73 - 9 - HA ARG 46 - HG3 PRO 112 lone 7 100 - 6 - QA GLY 127 - HG3 PRO 412 lone 6 96 - 6 - ~288=2 QA GLY 127 - HG3 PRO 112 lone 6 96 - 6 - ~288=2 QA GLY 106 - HG3 PRO 412 lone 5 63 - 8 - ~526=2, ~528=1 QA GLY 106 - HG3 PRO 112 lone 5 63 - 8 - ~526=2, ~528=1 HA GLN 71 - HG3 PRO 412 lone 5 100 - 5 - HA GLN 71 - HG3 PRO 112 lone 5 100 - 5 - QA GLY 121 - HG3 PRO 412 lone 3 100 - 3 - QA GLY 121 - HG3 PRO 112 lone 3 100 - 3 - HA GLN 82 - HG3 PRO 412 lone 3 65 - 5 - ~1059=1 HA GLN 82 - HG3 PRO 112 lone 3 65 - 4 - ~1059=1 HB3 SER 79 - HG3 PRO 412 lone 2 89 - 2 - HB3 SER 79 - HG3 PRO 112 lone 2 89 - 2 - Peak 1057 from c13no.peaks (3.73, 4.44, 63.95 ppm; 5.50 A): 2 out of 8 assignments used, quality = 1.00: * HD3 PRO 126 + HA PRO 126 OK 100 100 - 100 - 3.6=100 HD3 PRO 126 + HA PRO 426 OK 71 100 - 72 - 3.0/1058=13, 4079=13, 4078/2.3=12, 2.2/4081=11...(16) HA VAL 88 - HA PRO 426 OK 23 90 - 25 - 4078/2.3=4, 3.0/580=3, 356/2.3=2, ~360=2...(12) HA VAL 88 - HA PRO 126 OK 22 90 - 25 - 4078/2.3=4, 3.0/580=3, 356/2.3=2, ~360=2...(12) HA LEU 93 - HA PRO 426 lone 2 83 - 2 - HA LEU 93 - HA PRO 126 lone 2 83 - 2 - HA3 GLY 94 - HA PRO 426 lone 1 71 - 1 - HA3 GLY 94 - HA PRO 126 lone 1 71 - 1 - Peak 1058 from c13no.peaks (1.98, 4.44, 63.95 ppm; 3.60 A): 2 out of 26 assignments used, quality = 1.00: * HB3 PRO 126 + HA PRO 126 OK 100 100 - 100 - 2.3=100 HB3 PRO 126 + HA PRO 426 OK 54 100 - 55 - 1.8/580=8, 4075=6, 1061/2.3=6, 2.2/4081=5...(22) QB ARG 123 - HA PRO 426 lone 5 99 - 5 - 4031/4.8=1, 8.8/1057=1 HB2 PRO 109 - HA PRO 426 lone 4 98 - 4 - HB2 PRO 109 - HA PRO 126 lone 4 98 - 4 - QB ARG 123 - HA PRO 126 lone 4 99 - 4 - 4031/4.8=2 HB3 PRO 98 - HA PRO 426 lone 3 99 - 3 - HB3 PRO 98 - HA PRO 126 lone 2 99 - 2 - HB VAL 104 - HA PRO 426 lone 2 90 - 3 - HB VAL 104 - HA PRO 126 lone 2 90 - 3 - QB GLU 76 - HA PRO 426 lone 2 98 - 2 - QB GLU 76 - HA PRO 126 lone 2 98 - 2 - QG PRO 75 - HA PRO 126 lone 2 100 - 2 - QG PRO 75 - HA PRO 426 lone 2 100 - 2 - QB GLN 82 - HA PRO 426 lone 2 89 - 2 - QB GLN 82 - HA PRO 126 lone 2 89 - 2 - HG LEU 93 - HA PRO 426 lone 1 92 - 1 - HG LEU 93 - HA PRO 126 lone 1 92 - 1 - QB ARG 70 - HA PRO 426 lone 1 100 - 1 - QB ARG 70 - HA PRO 126 lone 1 100 - 1 - HB2 ARG 103 - HA PRO 426 lone 1 93 - 1 - HB2 ARG 103 - HA PRO 126 lone 1 93 - 1 - HB3 GLU 60 - HA PRO 426 lone 1 76 - 1 - HB3 GLU 60 - HA PRO 126 lone 1 76 - 1 - HB2 GLU 53 - HA PRO 426 lone 1 99 - 1 - HB2 GLU 53 - HA PRO 126 lone 1 99 - 1 - Peak 1059 from c13no.peaks (2.07, 4.44, 63.95 ppm; 3.96 A): 2 out of 26 assignments used, quality = 1.00: * QG PRO 126 + HA PRO 126 OK 100 100 - 100 - 3.5=100 QG PRO 126 + HA PRO 426 OK 61 100 - 62 - 2.2/1058=10, 2.2/580=8, 4081=8, 2.2/4079=7...(24) HB2 GLU 125 - HA PRO 126 OK 44 98 - 45 - 6.0=29, 2.5/580=4, 4070/2.3=4, 4074/3.6=3...(10) HB2 GLU 125 - HA PRO 426 OK 37 98 - 39 - 1457/4.8=5, 4072/5.6=5, 4.8/4079=4, 2.5/580=4...(16) HB3 PRO 58 - HA PRO 426 OK 16 99 - 16 - 3.0/2151=2, 3.0/2148=2, 123/4.8=2, 4.1/170=1 HB3 PRO 58 - HA PRO 126 OK 15 99 - 15 - 3.0/2151=2, 3.0/2148=2, 123/4.8=2, 4.1/170=1 HB2 GLU 41 - HA PRO 426 OK 11 90 - 13 - 26/2.3=2, ~3690=1, ~30=1, ~22=1 HB2 GLU 41 - HA PRO 126 OK 11 90 - 12 - 26/2.3=2, ~3690=1, ~30=1, ~22=1 HB2 GLN 101 - HA PRO 426 lone 4 97 - 4 - HB2 GLN 101 - HA PRO 126 lone 4 97 - 4 - HG3 GLN 101 - HA PRO 426 lone 3 92 - 4 - HG3 GLN 101 - HA PRO 126 lone 3 92 - 3 - QB PRO 75 - HA PRO 426 lone 3 81 - 3 - QB PRO 75 - HA PRO 126 lone 3 81 - 3 - QB GLU 99 - HA PRO 426 lone 2 78 - 3 - QB GLU 99 - HA PRO 126 lone 2 78 - 3 - HB2 PRO 112 - HA PRO 426 lone 2 57 - 3 - HB2 PRO 112 - HA PRO 126 lone 2 57 - 3 - QB GLN 105 - HA PRO 426 lone 1 65 - 2 - QB GLN 105 - HA PRO 126 lone 1 65 - 2 - HG LEU 68 - HA PRO 426 lone 1 63 - 1 - HG LEU 68 - HA PRO 126 lone 1 63 - 1 - HB3 PRO 38 - HA PRO 426 lone 1 96 - 1 - HB3 PRO 38 - HA PRO 126 lone 1 96 - 1 - QG PRO 38 - HA PRO 426 lone 1 78 - 1 - QG PRO 38 - HA PRO 126 lone 1 78 - 1 - Peak 1061 from c13no.peaks (2.31, 1.98, 32.16 ppm; 2.40 A): 1 out of 40 assignments used, quality = 1.00: * HB2 PRO 126 + HB3 PRO 126 OK 100 100 - 100 - 1.8=100 HB2 PRO 126 - HB3 PRO 426 OK 29 100 - 30 - 2.3/1058=4, 580/2.3=3, 585/2.2=3, 3.0/4078=2...(16) QG GLU 125 - HB3 PRO 426 OK 12 99 - 13 - 580/2.3=2, 4068/2.2=2, 4.4/4078=2, 1462/6.0=1 QG GLU 125 - HB3 PRO 126 OK 12 99 - 12 - 4068/2.2=2, ~4082=2, 580/2.3=2, ~4083=1 QB GLN 107 - HB2 PRO 409 poor 9 90 - 10 - 8.8/477=2, 3616/3.0=2, 3.2/1234=1, ~529=1 QB GLN 107 - HB2 PRO 109 lone 8 90 - 9 - 3616/3.0=2, 3.2/1234=1, ~529=1 HB VAL 88 - HB3 PRO 426 lone 8 97 - 8 - HB VAL 88 - HB3 PRO 126 lone 7 97 - 8 - HG2 GLU 41 - HB3 PRO 426 lone 3 100 - 3 - HG2 GLU 41 - HB3 PRO 126 lone 3 100 - 3 - HB VAL 88 - HB2 PRO 409 lone 3 93 - 3 - HB VAL 88 - HB2 PRO 109 lone 3 93 - 3 - HG2 GLU 41 - HB2 PRO 409 lone 2 97 - 3 - HG2 GLU 41 - HB2 PRO 109 lone 2 97 - 3 - HB2 LEU 87 - HB2 PRO 109 lone 2 88 - 2 - HB2 LEU 87 - HB2 PRO 409 lone 2 88 - 2 - HB2 PRO 126 - HB2 PRO 109 lone 2 98 - 2 - HB2 PRO 126 - HB2 PRO 409 lone 2 98 - 2 - QB GLN 107 - HB3 PRO 126 lone 2 95 - 2 - QB GLN 107 - HB3 PRO 426 lone 2 95 - 2 - HG3 GLU 76 - HB2 PRO 409 lone 1 59 - 2 - HG3 GLU 76 - HB2 PRO 109 lone 1 59 - 2 - HG2 PRO 97 - HB3 PRO 426 lone 1 63 - 2 - HB2 LEU 87 - HB3 PRO 426 lone 1 92 - 1 - HG2 PRO 97 - HB3 PRO 126 lone 1 63 - 2 - HB2 LEU 87 - HB3 PRO 126 lone 1 92 - 1 - HG2 PRO 97 - HB2 PRO 409 lone 1 59 - 2 - HG2 PRO 97 - HB2 PRO 109 lone 1 59 - 2 - QG GLU 99 - HB3 PRO 426 lone 1 68 - 1 - QG GLU 99 - HB3 PRO 126 lone 1 68 - 1 - QG GLU 99 - HB2 PRO 409 lone 1 64 - 1 - QG GLU 99 - HB2 PRO 109 lone 1 64 - 1 - HG3 GLU 76 - HB3 PRO 426 lone 0 63 - 1 - HG3 GLU 76 - HB3 PRO 126 lone 0 63 - 1 - QG GLU 125 - HB2 PRO 409 lone 0 95 - 0 - QG GLU 125 - HB2 PRO 109 lone 0 95 - 0 - HB2 GLN 64 - HB2 PRO 409 lone 0 56 - 0 - HB2 GLN 64 - HB2 PRO 109 lone 0 56 - 0 - HB2 GLN 64 - HB3 PRO 126 lone 0 60 - 0 - HB2 GLN 64 - HB3 PRO 426 lone 0 60 - 0 - 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 28 assignments used, quality = 1.00: * HD2 PRO 126 + QG PRO 126 OK 100 100 - 100 - 2.2=100 HD2 PRO 126 - QG PRO 426 OK 38 100 - 38 - ~4078=4, 3.0/585=4, 3.6/4081=3, 582/3.5=3...(22) QA GLY 128 - QG PRO 126 OK 13 90 - 14 - 7.3=9, ~3152=2, 582/3.5=1, 586/2.2=1 HD3 PRO 58 - QG PRO 426 OK 12 99 - 13 - 2151/3.5=1 HD3 PRO 58 - QG PRO 126 OK 12 99 - 12 - 2151/3.5=1 HD2 PRO 97 - QG PRO 426 lone 5 100 - 5 - HD2 PRO 97 - QG PRO 126 lone 5 100 - 5 - QA GLY 128 - QG PRO 426 lone 3 90 - 4 - HD3 PRO 98 - QG PRO 426 lone 3 95 - 4 - HD3 PRO 98 - QG PRO 126 lone 3 95 - 3 - HD3 PRO 112 - QG PRO 426 lone 3 90 - 3 - HA VAL 104 - QG PRO 426 lone 3 71 - 4 - HA VAL 104 - QG PRO 126 lone 3 71 - 4 - HD3 PRO 112 - QG PRO 126 lone 3 90 - 3 - HA GLU 81 - QG PRO 426 lone 2 97 - 2 - HA GLU 81 - QG PRO 126 lone 2 97 - 2 - HA3 GLY 110 - QG PRO 126 lone 2 100 - 2 - HA3 GLY 110 - QG PRO 426 lone 2 100 - 2 - HD2 PRO 40 - QG PRO 426 lone 2 76 - 2 - HD2 PRO 40 - QG PRO 126 lone 2 76 - 2 - HA ARG 48 - QG PRO 426 lone 2 96 - 2 - HA ARG 48 - QG PRO 126 lone 2 96 - 2 - HA GLU 113 - QG PRO 126 lone 1 73 - 2 - HA GLU 113 - QG PRO 426 lone 1 73 - 2 - HA GLU 54 - QG PRO 426 lone 1 98 - 1 - HA GLU 54 - QG PRO 126 lone 1 98 - 1 - HA ARG 66 - QG PRO 426 lone 0 78 - 1 - HA ARG 66 - QG PRO 126 lone 0 78 - 1 - 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): 2 out of 48 assignments used, quality = 1.00: * HB2 PRO 38 + HB3 PRO 38 OK 100 100 - 100 - 1.8=100 HB2 PRO 38 + HB3 PRO 338 OK 47 100 - 47 - 7/2.2=7, 5/2.3=7, 2.3/1074=6, 8/2.9=4...(19) HB VAL 119 - HB3 PRO 338 OK 15 100 - 15 - 3962/2.3=6, 3960/2.9=2, ~1518=2, 1525/2.2=1 HB VAL 119 - HB3 PRO 38 OK 14 100 - 14 - 3962/2.3=6, 3960/2.9=2, ~1518=2, 1525/2.2=1 HG2 PRO 40 - HB3 PRO 338 OK 12 100 - 12 - 16/8.7=2, 2/2.3=1 HG3 GLU 114 - HB2 PRO 412 lone 8 86 - 9 - 3866/3.9=2, 3741/2.3=1 HG3 GLU 114 - HB2 PRO 112 lone 7 86 - 8 - 3866/3.9=2, 3741/2.3=1 HG2 PRO 40 - HB3 PRO 38 lone 6 100 - 6 - 644/3.9=1 HG2 PRO 97 - HB2 PRO 412 lone 6 71 - 9 - 3387=1 HG2 PRO 97 - HB2 PRO 112 lone 6 71 - 8 - 3387=1 HB2 LEU 89 - HB2 PRO 412 lone 5 87 - 5 - HG2 PRO 58 - HB2 PRO 412 lone 5 85 - 6 - HB2 LEU 89 - HB2 PRO 112 lone 5 87 - 5 - HG2 PRO 97 - HB3 PRO 338 lone 5 89 - 5 - HG2 PRO 58 - HB2 PRO 112 lone 5 85 - 5 - HG2 PRO 97 - HB3 PRO 38 lone 4 89 - 5 - HB2 LEU 89 - HB3 PRO 338 lone 4 100 - 4 - HG2 PRO 58 - HB3 PRO 338 lone 4 99 - 4 - HB2 LEU 89 - HB3 PRO 38 lone 4 100 - 4 - HG2 PRO 58 - HB3 PRO 38 lone 4 99 - 3 - HB2 GLN 64 - HB2 PRO 412 lone 3 73 - 4 - HB2 GLN 64 - HB2 PRO 112 lone 3 73 - 4 - HB VAL 119 - HB2 PRO 412 lone 2 86 - 2 - HB2 PRO 38 - HB2 PRO 412 lone 1 87 - 2 - HB2 PRO 38 - HB2 PRO 112 lone 1 87 - 2 - HG3 GLU 85 - HB2 PRO 412 lone 1 83 - 2 - HB VAL 119 - HB2 PRO 112 lone 1 86 - 2 - HG3 GLU 85 - HB2 PRO 112 lone 1 83 - 2 - QG GLU 54 - HB3 PRO 338 lone 1 100 - 1 - QG GLU 54 - HB3 PRO 38 lone 1 100 - 1 - HG3 GLU 114 - HB3 PRO 338 lone 1 100 - 1 - HG3 GLU 67 - HB3 PRO 338 lone 1 95 - 1 - HG3 GLU 114 - HB3 PRO 38 lone 1 100 - 1 - HG3 GLU 67 - HB2 PRO 412 lone 1 78 - 1 - HG3 GLU 67 - HB3 PRO 38 lone 1 95 - 1 - HG3 GLU 67 - HB2 PRO 112 lone 1 78 - 1 - HB2 GLN 64 - HB3 PRO 338 lone 1 90 - 1 - HB2 GLN 64 - HB3 PRO 38 lone 1 90 - 1 - QG GLU 54 - HB2 PRO 412 lone 1 86 - 1 - QG GLU 54 - HB2 PRO 112 lone 1 86 - 1 - HG3 GLU 85 - HB3 PRO 338 lone 1 99 - 1 - HG3 GLU 85 - HB3 PRO 38 lone 1 99 - 1 - HG2 PRO 40 - HB2 PRO 412 lone 0 87 - 1 - HG2 PRO 40 - HB2 PRO 112 lone 0 87 - 1 - HG3 GLU 76 - HB2 PRO 412 lone 0 71 - 1 - HG3 GLU 76 - HB2 PRO 112 lone 0 71 - 0 - HG3 GLU 76 - HB3 PRO 338 lone 0 89 - 0 - HG3 GLU 76 - HB3 PRO 38 lone 0 89 - 0 - Peak 1074 from c13no.peaks (4.52, 2.08, 32.81 ppm; 3.45 A): 2 out of 16 assignments used, quality = 1.00: * HA PRO 38 + HB3 PRO 38 OK 100 100 - 100 - 2.3=100 HA PRO 38 + HB3 PRO 338 OK 71 100 - 71 - 5/1.8=15, 3/2.2=13, 1520/2.9=10, 2.3/1073=7...(25) HA LEU 87 - HB2 PRO 412 lone 3 53 - 6 - 3.6/3810=1, 3.9/3793=1 HA CYS 49 - HB3 PRO 338 lone 3 99 - 3 - HA LEU 87 - HB2 PRO 112 lone 3 53 - 6 - 3.6/3810=1, 3.9/3793=1 HA CYS 49 - HB3 PRO 38 lone 3 99 - 3 - HA PRO 38 - HB2 PRO 412 lone 2 87 - 3 - HA PRO 38 - HB2 PRO 112 lone 2 87 - 3 - HA ALA 95 - HB3 PRO 338 lone 2 73 - 3 - HA ALA 95 - HB3 PRO 38 lone 2 73 - 3 - HA CYS 49 - HB2 PRO 412 lone 2 83 - 2 - HA CYS 49 - HB2 PRO 112 lone 2 83 - 2 - HA ALA 95 - HB2 PRO 412 lone 1 57 - 2 - HA ALA 95 - HB2 PRO 112 lone 1 57 - 2 - HA LEU 87 - HB3 PRO 338 lone 1 68 - 2 - HA LEU 87 - HB3 PRO 38 lone 1 68 - 2 - 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): 3 out of 22 assignments used, quality = 1.00: * HD3 PRO 98 + HA PRO 98 OK 100 100 - 100 - 3.6=100 HD3 PRO 98 + HA PRO 398 OK 78 100 - 78 - 1.8/405=16, 2.5/3434=14, 2.3/1096=12, ~409=11...(23) HD2 PRO 97 + HA PRO 398 OK 51 89 - 58 - 3.6/3434=12, 3384/4.5=11, 5.5/405=7, 2.3/1082=5...(20) HD2 PRO 97 - HA PRO 98 OK 42 89 - 48 - 6.4=32, 2.3/1082=4, 465/3.6=3, 4.8/3449=3...(8) HD3 PRO 58 - HA PRO 398 OK 23 83 - 28 - 3.0/2137=8, 2.3/1096=4, 2155/2.3=2, ~2144=2...(10) HD3 PRO 58 - HA PRO 98 OK 23 83 - 27 - 3.0/2137=7, 2.3/1096=3, 2155/2.3=2, ~2144=2...(10) HA GLU 54 - HA PRO 398 lone 9 100 - 9 - 4.8/3448=1, 100/5.0=1 HA GLU 54 - HA PRO 98 lone 8 100 - 8 - 100/5.0=1, 4.8/3448=1 HA3 GLY 110 - HA PRO 398 lone 8 90 - 9 - 5.1/3691=2, 5.1/3692=2, 7.2/3433=1 HA3 GLY 110 - HA PRO 98 lone 8 90 - 8 - 5.1/3691=2, 5.1/3692=2, 7.2/3433=1 HD2 PRO 40 - HA PRO 398 lone 7 97 - 7 - 3447/4.5=2, 3445/3.5=1 HD3 PRO 112 - HA PRO 398 poor 6 60 - 11 - 3759/5.0=2, 3759/5.5=1 HD2 PRO 40 - HA PRO 98 lone 6 97 - 6 - 3447/4.5=2, 3445/3.6=1 HD3 PRO 112 - HA PRO 98 poor 6 60 - 10 - 3759/5.0=2, 3759/5.2=1 HD2 PRO 126 - HA PRO 398 lone 6 95 - 6 - 3447/4.5=1 HD2 PRO 126 - HA PRO 98 lone 5 95 - 6 - 3447/4.5=1 HA GLU 81 - HA PRO 398 lone 3 100 - 3 - HA ARG 48 - HA PRO 398 lone 3 100 - 3 - HA GLU 81 - HA PRO 98 lone 3 100 - 3 - HA ARG 48 - HA PRO 98 lone 3 100 - 3 - QA GLY 128 - HA PRO 398 lone 1 100 - 1 - QA GLY 128 - HA PRO 98 lone 1 100 - 1 - Peak 1082 from c13no.peaks (2.10, 4.16, 66.36 ppm; 3.28 A): 4 out of 30 assignments used, quality = 0.92: * HG3 PRO 98 + HA PRO 98 OK 66 100 - 66 - 3.8=62, 3403/4.5=3, 3401/5.0=2 HG3 PRO 98 + HA PRO 398 OK 52 100 - 52 - 2.3/405=8, 1.8/1096=8, 2.3/406=7, 2.3/404=7...(14) HG3 PRO 97 + HA PRO 398 OK 31 100 - 31 - 3.8/3434=6, 5.4/405=4, 3403/4.5=3, 3401/5.0=3...(14) HG3 PRO 97 + HA PRO 98 OK 27 100 - 27 - 5.6=20, 2.3/1081=2 QB GLN 105 - HA PRO 398 OK 18 99 - 18 - 4.6/3578=2, 3.2/513=2, 463/2.3=2, 2.1/403=2...(7) QB GLN 105 - HA PRO 98 OK 17 99 - 17 - 4.6/3578=2, 463/2.3=2, 3.2/513=2, 2.1/403=2...(6) HB3 PRO 58 - HA PRO 398 OK 11 65 - 16 - 1.8/2137=5, 2.3/1096=2, 124/2.3=1, 4.1/3438=1 HB3 PRO 58 - HA PRO 98 OK 10 65 - 16 - 1.8/2137=5, 2.3/1096=2, 124/2.3=1, 4.1/3438=1 HG2 PRO 109 - HA PRO 398 lone 9 100 - 9 - 2.3/3692=2, 2.3/3433=2, 2.3/3691=1 HG2 PRO 109 - HA PRO 98 lone 9 100 - 9 - 2.3/3692=2, 2.3/3433=2, 2.3/3691=1 QB GLN 59 - HA PRO 398 lone 6 99 - 6 - 5.6/2137=2, 3.3/3438=1 QB GLN 59 - HA PRO 98 lone 6 99 - 6 - 5.6/2137=2, 3.3/3438=1 HB2 PRO 112 - HA PRO 398 lone 5 100 - 5 - HB2 PRO 112 - HA PRO 98 lone 4 100 - 4 - QB GLU 114 - HA PRO 398 lone 3 96 - 3 - QB GLU 114 - HA PRO 98 lone 3 96 - 3 - HG3 PRO 40 - HA PRO 398 lone 3 98 - 3 - HG3 PRO 40 - HA PRO 98 lone 2 98 - 2 - QB GLU 67 - HA PRO 398 lone 2 83 - 3 - QB GLU 67 - HA PRO 98 lone 2 83 - 3 - QB PRO 75 - HA PRO 398 lone 2 95 - 2 - HB2 GLU 60 - HA PRO 398 lone 2 73 - 3 - QB PRO 75 - HA PRO 98 lone 2 95 - 2 - HB2 GLU 60 - HA PRO 98 lone 2 73 - 3 - QB GLU 85 - HA PRO 398 lone 2 81 - 2 - HB2 LEU 118 - HA PRO 398 lone 2 85 - 2 - HB2 LEU 118 - HA PRO 98 lone 2 85 - 2 - QB GLU 85 - HA PRO 98 lone 2 81 - 2 - HB3 PRO 38 - HA PRO 398 lone 1 78 - 2 - HB3 PRO 38 - HA PRO 98 lone 1 78 - 1 - Peak 1083 from c13no.peaks (1.99, 4.16, 66.36 ppm; 3.18 A): 2 out of 32 assignments used, quality = 1.00: * HB3 PRO 98 + HA PRO 98 OK 100 100 - 100 - 2.3=100 HB3 PRO 98 + HA PRO 398 OK 62 100 - 62 - 408/2.3=8, 1.8/406=8, 3.0/405=7, 410=7...(20) HB2 ARG 103 - HA PRO 398 OK 21 99 - 21 - 5.5/3448=3, 6.3/3437=2, 446=2, 4.0/3435=2...(10) HB2 ARG 103 - HA PRO 98 OK 20 99 - 21 - 5.5/3448=3, 6.3/3437=2, 446=2, 4.0/3435=2...(9) HB VAL 104 - HA PRO 398 OK 16 76 - 21 - 1.9/3578=3, 3.0/3570=2, 410=2, 408/2.3=1...(9) HB VAL 104 - HA PRO 98 OK 15 76 - 20 - 1.9/3578=3, 3.0/3570=2, 410=2, 408/2.3=1...(8) HB2 PRO 109 - HA PRO 398 OK 10 100 - 10 - 3692=2, 3.0/3433=2, 1.8/3691=1 HB2 PRO 109 - HA PRO 98 OK 10 100 - 10 - 3692=2, 3.0/3433=2, 1.8/3691=1 HG LEU 93 - HA PRO 398 lone 4 99 - 4 - HG LEU 93 - HA PRO 98 lone 4 99 - 4 - HB3 PRO 126 - HA PRO 398 lone 3 99 - 3 - HB3 PRO 126 - HA PRO 98 lone 3 99 - 3 - HB3 GLU 60 - HA PRO 398 lone 2 90 - 3 - HB3 GLU 60 - HA PRO 98 lone 2 90 - 3 - QB GLU 76 - HA PRO 398 lone 2 100 - 2 - QB GLU 76 - HA PRO 98 lone 2 100 - 2 - QG PRO 75 - HA PRO 98 lone 2 100 - 2 - QG PRO 75 - HA PRO 398 lone 2 100 - 2 - QB GLU 54 - HA PRO 398 lone 2 60 - 3 - QB GLU 54 - HA PRO 98 lone 2 60 - 3 - QB ARG 70 - HA PRO 398 lone 1 97 - 1 - QB ARG 70 - HA PRO 98 lone 1 97 - 1 - QB ARG 123 - HA PRO 398 lone 1 92 - 1 - QB ARG 123 - HA PRO 98 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 98 lone 1 92 - 1 - HB2 GLU 53 - HA PRO 398 lone 1 92 - 1 - HB2 GLU 81 - HA PRO 398 lone 1 71 - 1 - HB2 GLU 81 - HA PRO 98 lone 1 71 - 1 - QB GLN 82 - HA PRO 398 lone 1 97 - 1 - QB GLN 82 - HA PRO 98 lone 1 97 - 1 - HB2 GLU 113 - HA PRO 398 lone 0 63 - 1 - HB2 GLU 113 - HA PRO 98 lone 0 63 - 1 - 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): 2 out of 10 assignments used, quality = 1.00: * HG2 PRO 98 + HA PRO 98 OK 100 100 - 100 - 3.8=100 HG2 PRO 98 + HA PRO 398 OK 61 100 - 61 - 2.3/405=12, 2.3/406=9, 2.3/404=9, ~409=8...(14) HG3 PRO 58 - HA PRO 398 OK 18 99 - 18 - 2.3/2137=7, 2.3/1081=2, 2.3/1082=1, ~124=1...(8) HG3 PRO 58 - HA PRO 98 OK 18 99 - 18 - 2.3/2137=7, 2.3/1081=2, 2.3/1082=1, ~124=1...(8) HB VAL 77 - HA PRO 398 lone 3 100 - 2 - HB VAL 77 - HA PRO 98 lone 3 100 - 2 - HB2 LEU 68 - HA PRO 398 lone 2 71 - 3 - HB2 LEU 68 - HA PRO 98 lone 2 71 - 3 - HG3 GLU 41 - HA PRO 398 lone 1 99 - 1 - HG3 GLU 41 - HA PRO 98 lone 1 99 - 1 - 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): 3 out of 30 assignments used, quality = 1.00: * HD2 PRO 97 + HD3 PRO 97 OK 100 100 - 100 - 1.8=100 HD2 PRO 97 + HD3 PRO 397 OK 83 100 - 83 - 1110=14, 3384/3.6=9, 2.3/3389=7, ~1110=6...(43) HD3 PRO 98 + HD3 PRO 397 OK 55 89 - 62 - ~3384=8, 3447/3.6=6, ~3409=6, ~3370=5...(30) HD3 PRO 98 - HD3 PRO 97 OK 37 89 - 42 - 5.5=23, 3399/3.0=4, 3398/3.0=4, 3407/2.3=2...(11) HD3 PRO 58 - HD3 PRO 397 OK 23 100 - 23 - 3407/2.3=1, 2161/3421=1, 2153/2.3=1, 2.3/3380=1...(9) HD3 PRO 58 - HD3 PRO 97 OK 22 100 - 23 - 3407/2.3=1, 2161/3421=1, 2153/2.3=1, 2.3/3380=1...(8) HA GLU 54 - HD3 PRO 97 OK 16 95 - 18 - 7.9/3421=2, 101/2.3=1, 100/3.0=1, 7.7/3382=1...(6) HA GLU 54 - HD3 PRO 397 OK 16 95 - 17 - 7.9/3421=2, 101/2.3=1, 7.7/3382=1, 100/3.0=1 HD3 PRO 112 - HD3 PRO 97 OK 16 96 - 16 - 3759/3.0=2, 3758/2.3=2, 2.3/3378=2, ~3771=1 HD3 PRO 112 - HD3 PRO 397 OK 16 96 - 16 - 3759/3.0=2, 3758/2.3=2, 2.3/3378=2, ~3771=1 HA VAL 104 - HD3 PRO 397 OK 15 81 - 19 - 3590/5.3=3, ~681=1, 3.0/729=1, 3407/2.3=1 HA VAL 104 - HD3 PRO 97 OK 15 81 - 18 - 3590/5.3=3, 3.0/729=1, ~681=1, 3407/2.3=1 HD2 PRO 40 - HD3 PRO 397 lone 6 65 - 10 - 3447/3.6=2, 3.7/3383=1 HD2 PRO 126 - HD3 PRO 397 lone 6 100 - 6 - HD2 PRO 40 - HD3 PRO 97 lone 6 65 - 9 - 3447/3.6=1, 3.7/3383=1 HD2 PRO 126 - HD3 PRO 97 lone 6 100 - 6 - HA ARG 66 - HD3 PRO 397 lone 5 87 - 6 - HA ARG 66 - HD3 PRO 97 lone 5 87 - 6 - HA GLU 113 - HD3 PRO 397 lone 4 83 - 4 - HA GLU 113 - HD3 PRO 97 lone 4 83 - 4 - HA ARG 48 - HD3 PRO 397 lone 3 90 - 3 - HA ARG 48 - HD3 PRO 97 lone 3 90 - 3 - HA3 GLY 110 - HD3 PRO 397 lone 2 100 - 2 - HA3 GLY 110 - HD3 PRO 97 lone 2 100 - 2 - HA LYS 80 - HD3 PRO 397 lone 2 63 - 2 - HA LYS 80 - HD3 PRO 97 lone 1 63 - 2 - HA GLU 81 - HD3 PRO 397 lone 1 92 - 1 - HA GLU 81 - HD3 PRO 97 lone 1 92 - 1 - QA GLY 128 - HD3 PRO 397 lone 0 83 - 1 - QA GLY 128 - HD3 PRO 97 lone 0 83 - 1 - 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): 2 out of 14 assignments used, quality = 1.00: * HD3 PRO 97 + HD2 PRO 97 OK 100 100 - 100 - 1.8=100 HD3 PRO 97 + HD2 PRO 397 OK 82 100 - 82 - 3.6/3384=9, 1108=9, 3389/2.3=7, 2.3/3407=6...(44) HA LEU 73 - HD2 PRO 397 OK 19 100 - 18 - 3389/2.3=2, 3.0/3415=1, 3373/3.0=1, 3342/3.8=1...(9) HA LEU 73 - HD2 PRO 97 OK 18 100 - 17 - 3389/2.3=2, 3.0/3415=1, 3373/3.0=1, 3342/3.8=1...(6) QD ARG 103 - HD2 PRO 397 OK 15 99 - 15 - 3389/2.3=1, 3397/3.0=1, 3373/3.0=1 QD ARG 103 - HD2 PRO 97 OK 14 99 - 14 - 3389/2.3=1, 3397/3.0=1, 3373/3.0=1 QD ARG 124 - HD2 PRO 397 lone 8 92 - 9 - QD ARG 124 - HD2 PRO 97 lone 8 92 - 8 - HD2 ARG 70 - HD2 PRO 397 lone 7 99 - 7 - HD2 ARG 70 - HD2 PRO 97 lone 7 99 - 7 - HB2 PHE 50 - HD2 PRO 397 lone 6 76 - 8 - HB2 PHE 50 - HD2 PRO 97 lone 6 76 - 8 - 2012/5.9=1 QD ARG 46 - HD2 PRO 397 lone 2 87 - 3 - QD ARG 46 - HD2 PRO 97 lone 2 87 - 3 - 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): 4 out of 30 assignments used, quality = 1.00: * HD2 PRO 97 + HA PRO 97 OK 100 100 - 100 - 3.6=100 HD2 PRO 97 + HA PRO 397 OK 98 100 - 98 - 2.3/3409=23, 3384=23, 3.0/3370=22, 3.0/3400=22...(43) HD3 PRO 98 + HA PRO 97 OK 89 89 - 100 - 2.5=100 HD3 PRO 98 + HA PRO 397 OK 85 89 - 96 - 1.8/3446=21, 3.8/3370=20, 3.8/3400=20, ~3370=17...(35) HD3 PRO 58 - HA PRO 397 OK 36 100 - 36 - 2162/5.9=2, 2155/5.0=2, 1108/3.6=2, ~2136=2...(20) HD3 PRO 58 - HA PRO 97 OK 35 100 - 35 - 2162/5.9=2, 2155/5.0=2, 1108/3.6=2, ~2136=2...(20) HA VAL 104 - HA PRO 397 OK 30 81 - 38 - 3590/6.4=6, 3570/4.5=3, 8.8/483=3, 7.4/3610=3...(17) HA VAL 104 - HA PRO 97 OK 30 81 - 37 - 3590/6.4=6, 3570/4.5=3, 7.4/3610=3, 8.8/483=3...(18) HD2 PRO 40 - HA PRO 397 OK 29 65 - 45 - 4.8/114=12, 3.7/1499=8, 3.7/1500=8, 3447=3...(12) HD2 PRO 40 - HA PRO 97 OK 29 65 - 44 - 4.8/114=12, 3.7/1499=8, 3.7/1500=8, 3447=3...(11) HD2 PRO 126 - HA PRO 397 OK 29 100 - 29 - 4.8/1331=12, 7.9/1330=6, 3447=2, 4.4/1119=1 HD2 PRO 126 - HA PRO 97 OK 27 100 - 27 - 4.8/1331=11, 7.9/1330=5, 3447=2, 4.4/1119=1 HD3 PRO 112 - HA PRO 397 OK 26 96 - 27 - 3759/2.3=6, ~3771=4, 3758/3.8=3, ~3393=2...(10) HD3 PRO 112 - HA PRO 97 OK 26 96 - 27 - 3759/2.3=6, ~3771=4, 3758/3.8=3, ~3393=2...(10) HA GLU 54 - HA PRO 97 OK 24 95 - 25 - 3.6/602=6, 100/2.3=2, 101/3.8=2, 1108/3.6=2...(9) HA GLU 54 - HA PRO 397 OK 24 95 - 25 - 3.6/602=6, 100/2.3=2, 101/3.8=2, 1108/3.6=2...(9) HA ARG 66 - HA PRO 397 lone 6 87 - 7 - HA ARG 66 - HA PRO 97 lone 6 87 - 7 - HA ARG 48 - HA PRO 397 lone 6 90 - 7 - ~3394=1 HA ARG 48 - HA PRO 97 lone 6 90 - 6 - ~3394=1 HA GLU 113 - HA PRO 397 lone 6 83 - 7 - ~1268=1 HA GLU 113 - HA PRO 97 lone 6 83 - 7 - HA3 GLY 110 - HA PRO 397 lone 5 100 - 5 - HA3 GLY 110 - HA PRO 97 lone 5 100 - 5 - HA GLU 81 - HA PRO 397 lone 5 92 - 5 - HA GLU 81 - HA PRO 97 lone 5 92 - 5 - HA LYS 80 - HA PRO 397 lone 3 63 - 4 - HA LYS 80 - HA PRO 97 lone 3 63 - 4 - QA GLY 128 - HA PRO 397 lone 2 83 - 2 - QA GLY 128 - HA PRO 97 lone 2 83 - 2 - Peak 1115 from c13no.peaks (3.24, 4.76, 61.93 ppm; 5.50 A): 2 out of 14 assignments used, quality = 1.00: * HD3 PRO 97 + HA PRO 97 OK 100 100 - 100 - 3.6=100 HD3 PRO 97 + HA PRO 397 OK 98 100 - 98 - 2.3/3409=23, 3.0/3370=23, 1.8/3384=23, 3.0/3400=23...(35) QD ARG 124 - HA PRO 397 OK 31 92 - 34 - 5.3/1330=13, 5.7/1331=10, 3397/2.3=2, 3373/2.3=2...(8) QD ARG 124 - HA PRO 97 OK 30 92 - 33 - 5.3/1330=12, 5.7/1331=9, 3397/2.3=2, 3373/2.3=2...(8) QD ARG 103 - HA PRO 397 OK 30 99 - 30 - 7.7/483=5, 3552/4.5=3, 3397/2.3=3, 3373/2.3=2...(13) QD ARG 103 - HA PRO 97 OK 29 99 - 30 - 7.7/483=5, 3552/4.5=3, 3397/2.3=3, 3373/2.3=2...(13) HA LEU 73 - HA PRO 397 OK 29 100 - 29 - 3397/2.3=3, 3373/2.3=3, 3389/3.8=3, 1110/3.6=3...(11) HA LEU 73 - HA PRO 97 OK 28 100 - 28 - 3397/2.3=3, 3373/2.3=3, 1110/3.6=3, 3389/3.8=3...(11) HD2 ARG 70 - HA PRO 397 OK 14 99 - 14 - 3397/2.3=1, 3373/2.3=1, 3342/4.8=1, 1110/3.6=1...(7) HD2 ARG 70 - HA PRO 97 OK 14 99 - 14 - 3397/2.3=1, 3373/2.3=1, 3342/4.8=1, 3338/6.0=1...(7) HB2 PHE 50 - HA PRO 97 poor 9 76 - 11 - 2012/6.8=3 HB2 PHE 50 - HA PRO 397 poor 9 76 - 11 - 2012/7.2=2, 3389/3.8=1, 3373/2.3=1 QD ARG 46 - HA PRO 397 lone 5 87 - 6 - QD ARG 46 - HA PRO 97 lone 5 87 - 6 - Peak 1116 from c13no.peaks (2.58, 4.76, 61.93 ppm; 5.11 A): 2 out of 8 assignments used, quality = 1.00: * HB2 PRO 97 + HA PRO 97 OK 100 100 - 100 - 2.3=100 HB2 PRO 97 + HA PRO 397 OK 99 100 - 99 - 1.8/3400=24, 3370=23, 2.3/3409=22, 3.0/3384=20...(44) HG2 MET 83 - HA PRO 397 OK 12 95 - 12 - 3381/3.6=1, ~2950=1, ~2959=1, ~314=1...(6) HG2 MET 83 - HA PRO 97 OK 11 95 - 12 - 3381/3.6=1, ~2950=1, ~2959=1, ~314=1 HB2 CYS 69 - HA PRO 397 OK 11 85 - 12 - 3381/3.6=2, 2546/3.6=2, 3388/3.8=1, ~209=1 HB2 CYS 69 - HA PRO 97 OK 10 85 - 12 - 3381/3.6=2, 2546/3.6=2, 3388/3.8=1, ~209=1 HD3 ARG 44 - HA PRO 397 lone 5 68 - 8 - 2.9/649=5 HD3 ARG 44 - HA PRO 97 lone 5 68 - 8 - 2.9/649=5 Peak 1117 from c13no.peaks (2.03, 4.76, 61.93 ppm; 5.50 A): 6 out of 24 assignments used, quality = 1.00: * HB3 PRO 97 + HA PRO 97 OK 100 100 - 100 - 2.3=100 HB3 PRO 97 + HA PRO 397 OK 99 100 - 99 - 3400=24, 1.8/3370=23, 2.3/3409=23, 3.0/3384=22...(41) QB GLU 99 + HA PRO 397 OK 79 97 - 82 - 3.4/1190=20, 5.2/3434=13, 6.7/3370=11, 6.7/3400=11...(24) QB GLU 99 + HA PRO 97 OK 70 97 - 73 - 7.5=39, 3.4/1190=16, ~3444=12, ~3445=10...(13) HG3 GLN 101 + HA PRO 397 OK 48 87 - 55 - 1.8/3518=21, 5.1/483=9, 4092/6.4=7, 4101/5.9=6...(17) HG3 GLN 101 + HA PRO 97 OK 47 87 - 55 - 1.8/3518=20, 5.1/483=9, 4092/6.4=7, 4101/5.9=5...(17) HB2 GLN 101 - HA PRO 397 OK 36 78 - 47 - 2.9/3518=18, 4.6/483=10, 3507/6.4=6, 3506/6.4=5...(13) HB2 GLN 101 - HA PRO 97 OK 36 78 - 46 - 2.9/3518=18, 4.6/483=9, 3507/6.4=6, 3506/6.4=5...(13) QG PRO 38 - HA PRO 397 OK 33 97 - 34 - 4.8/114=12, 5.9/1500=5, 5.9/1499=5, 2.2/1119=2...(8) QG PRO 38 - HA PRO 97 OK 32 97 - 34 - 4.8/114=12, 5.9/1499=5, 5.9/1500=5, 2.2/1119=2...(8) HB2 GLU 41 - HA PRO 97 OK 25 89 - 29 - 2936/6.5=11, 2936/1190=4, 8.9/114=4, 8.5/1500=3...(6) HB2 GLU 41 - HA PRO 397 OK 25 89 - 29 - 2936/6.5=11, 8.9/114=4, 2936/1190=4, 8.5/1500=3...(6) HB2 GLU 125 - HA PRO 397 OK 23 73 - 32 - 3.8/1331=14, 7.5/1330=7, 4060/6.4=2, 4.8/3447=2...(10) HB2 GLU 125 - HA PRO 97 OK 23 73 - 31 - 3.8/1331=13, 7.5/1330=7, 4060/6.4=2, 4.8/3447=2...(8) QB GLU 54 - HA PRO 97 OK 22 89 - 25 - 4.0/602=5, 102/3.6=2, ~100=2, 104/3.8=1...(12) QB GLU 54 - HA PRO 397 OK 22 89 - 25 - 4.0/602=6, 102/3.6=2, ~100=2, 104/3.8=1...(12) HG LEU 68 - HA PRO 97 lone 10 100 - 10 - HG LEU 68 - HA PRO 397 lone 10 100 - 10 - HB2 GLU 113 - HA PRO 397 lone 5 87 - 5 - HB2 GLU 113 - HA PRO 97 lone 5 87 - 5 - HB2 GLU 81 - HA PRO 397 lone 3 81 - 4 - HB2 GLU 81 - HA PRO 97 lone 3 81 - 4 - HB3 GLU 60 - HA PRO 97 lone 2 57 - 3 - HB3 GLU 60 - HA PRO 397 lone 2 57 - 3 - Peak 1118 from c13no.peaks (2.10, 4.76, 61.93 ppm; 5.50 A): 4 out of 30 assignments used, quality = 1.00: * HG3 PRO 97 + HA PRO 97 OK 100 100 - 100 - 3.8=100 HG3 PRO 98 + HA PRO 97 OK 100 100 - 100 - 4.6=100 HG3 PRO 97 + HA PRO 397 OK 97 100 - 97 - 1.8/3409=24, 2.3/3400=23, 2.3/3370=23, 2.3/3384=22...(32) HG3 PRO 98 + HA PRO 397 OK 89 100 - 89 - 2.3/3446=21, 3.8/3434=16, 5.4/3370=16, 2.3/3447=16...(24) HG3 PRO 40 - HA PRO 397 OK 35 97 - 36 - 6.8/114=8, 5.6/1500=6, 5.6/1499=6, 2.3/3447=4...(11) HG3 PRO 40 - HA PRO 97 OK 34 97 - 36 - 6.8/114=8, 5.6/1499=6, 5.6/1500=6, 2.3/3447=4...(11) HB3 PRO 38 - HA PRO 397 OK 30 83 - 36 - 3.9/114=14, 5.2/1500=6, 5.2/1499=6, 1.8/1119=2...(8) HB3 PRO 38 - HA PRO 97 OK 29 83 - 36 - 3.9/114=14, 5.2/1499=6, 5.2/1500=6, 1.8/1119=2...(8) QB GLN 105 - HA PRO 397 OK 23 100 - 23 - 4.4/3610=7, 2.1/3518=4, 1082/4.5=2, 463/5.0=2...(6) HB3 PRO 58 - HA PRO 397 OK 22 71 - 32 - ~2136=3, ~4083=2, 3379/3.6=2, ~2134=2...(18) QB GLN 105 - HA PRO 97 OK 22 100 - 22 - 4.4/3610=7, 2.1/3518=4, 1082/4.5=2, 463/5.0=2...(6) HB3 PRO 58 - HA PRO 97 OK 22 71 - 31 - ~2136=3, ~4083=2, 3379/3.6=2, ~2134=2...(18) HB2 PRO 112 - HA PRO 397 OK 22 100 - 22 - ~3759=4, ~3771=3, ~3393=2, 3392/2.3=2...(10) HB2 PRO 112 - HA PRO 97 OK 22 100 - 22 - ~3759=4, ~3771=3, ~3393=2, 3392/2.3=2...(10) HG2 PRO 109 - HA PRO 397 lone 7 99 - 7 - 1082/4.5=1, 3410/6.4=1 HG2 PRO 109 - HA PRO 97 lone 7 99 - 7 - 1082/4.5=1 QB GLU 114 - HA PRO 397 lone 7 93 - 7 - QB GLU 114 - HA PRO 97 lone 7 93 - 7 - QB GLN 59 - HA PRO 397 lone 6 97 - 6 - QB GLN 59 - HA PRO 97 lone 6 97 - 6 - QB PRO 75 - HA PRO 397 lone 5 97 - 5 - 2696/7.3=1 QB PRO 75 - HA PRO 97 lone 5 97 - 5 - 2696/7.3=1 QB GLU 67 - HA PRO 397 lone 4 78 - 5 - QB GLU 67 - HA PRO 97 lone 4 78 - 5 - QB GLU 85 - HA PRO 397 lone 3 76 - 5 - QB GLU 85 - HA PRO 97 lone 3 76 - 4 - HB2 LEU 118 - HA PRO 397 lone 2 81 - 3 - HB2 LEU 118 - HA PRO 97 lone 2 81 - 3 - HB2 GLU 60 - HA PRO 97 lone 2 68 - 3 - HB2 GLU 60 - HA PRO 397 lone 2 68 - 3 - Peak 1119 from c13no.peaks (2.28, 4.76, 61.93 ppm; 5.50 A): 2 out of 30 assignments used, quality = 1.00: * HG2 PRO 97 + HA PRO 97 OK 100 100 - 100 - 3.8=100 HG2 PRO 97 + HA PRO 397 OK 98 100 - 98 - 3409=24, 2.3/3400=23, 2.3/3370=23, 2.3/3384=22...(34) HG2 PRO 40 - HA PRO 397 OK 33 89 - 37 - 6.8/114=8, 5.6/1500=6, 5.6/1499=6, 2.3/3447=4...(12) HG2 PRO 40 - HA PRO 97 OK 32 89 - 36 - 6.8/114=8, 5.6/1499=6, 5.6/1500=6, 2.3/3447=4...(12) HB2 PRO 38 - HA PRO 397 OK 32 89 - 36 - 3.9/114=14, 5.2/1500=6, 5.2/1499=6, 1.8/1118=2...(10) HB2 PRO 38 - HA PRO 97 OK 31 89 - 36 - 3.9/114=14, 5.2/1499=6, 5.2/1500=6, 1.8/1118=2...(9) QG GLU 125 - HA PRO 397 OK 24 83 - 29 - 4.4/1331=13, 7.1/1330=8, 4.4/3447=2, 2.5/1117=1...(6) QG GLU 125 - HA PRO 97 OK 23 83 - 28 - 4.4/1331=12, 7.1/1330=8, 4.4/3447=2, 2.5/1117=1...(6) HG2 PRO 58 - HA PRO 397 OK 19 76 - 25 - ~2136=3, 3380/3.6=2, 3390/2.3=2, 2.3/1114=2...(16) HG2 PRO 58 - HA PRO 97 OK 19 76 - 25 - ~2136=3, 3380/3.6=2, 3390/2.3=2, 2.3/1114=2...(16) QG GLU 54 - HA PRO 397 OK 18 83 - 22 - 4.3/602=5, 3380/3.6=2, ~100=2, 3390/2.3=1...(9) QG GLU 54 - HA PRO 97 OK 18 83 - 21 - 4.3/602=5, 3380/3.6=2, ~100=2, 3390/2.3=1...(9) HB VAL 119 - HA PRO 397 OK 14 93 - 15 - ~1759=2, ~1758=2, ~3959=2, 3960/2.5=2...(6) HB VAL 119 - HA PRO 97 OK 14 93 - 15 - ~1759=2, ~1758=2, ~3959=2, 3960/2.5=2...(6) QB GLN 107 - HA PRO 97 OK 13 92 - 14 - 4.3/3610=7, 8.3/3518=1, 3615/6.0=1, 1748/6.4=1 QB GLN 107 - HA PRO 397 OK 13 92 - 14 - 4.3/3610=7, 8.3/3518=1, 3615/6.1=1, 1748/6.4=1 HB2 PRO 126 - HA PRO 397 OK 10 63 - 16 - 7.1/1331=7, 3.0/3447=2 HB2 PRO 126 - HA PRO 97 poor 10 63 - 16 - 7.1/1331=6, 3.0/3447=2 HG3 GLU 114 - HA PRO 397 lone 6 93 - 7 - HG3 GLU 114 - HA PRO 97 lone 6 93 - 6 - HB2 GLN 64 - HA PRO 397 lone 5 100 - 5 - HB2 GLN 64 - HA PRO 97 lone 5 100 - 5 - HG3 GLU 85 - HA PRO 397 lone 3 71 - 4 - HG3 GLU 85 - HA PRO 97 lone 3 71 - 4 - HG3 GLU 76 - HA PRO 397 lone 3 100 - 3 - HG3 GLU 76 - HA PRO 97 lone 3 100 - 3 - HB2 LEU 89 - HA PRO 397 lone 2 87 - 3 - HB2 LEU 89 - HA PRO 97 lone 2 87 - 3 - HG3 GLU 67 - HA PRO 397 lone 2 57 - 3 - HG3 GLU 67 - HA PRO 97 lone 2 57 - 3 - 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): 2 out of 10 assignments used, quality = 1.00: * HB2 ASP 37 + HA ASP 37 OK 100 100 - 100 - 3.0=100 HB2 ASP 37 + HA ASP 337 OK 71 100 - 71 - 1482=20, 1.8/1477=16, 4.4/1521=11, 1478/3.0=10...(18) HB2 ASP 120 - HA ASP 337 lone 3 96 - 3 - 1529/3.5=1 HB2 ASP 120 - HA ASP 37 lone 3 96 - 3 - 1529/3.5=1 QB TYR 52 - HA ASP 337 lone 2 99 - 2 - QB TYR 52 - HA ASP 37 lone 2 99 - 2 - HD3 ARG 78 - HA ASP 337 lone 1 83 - 1 - HD3 ARG 78 - HA ASP 37 lone 1 83 - 1 - HB3 TRP 72 - HA ASP 337 lone 1 60 - 1 - HB3 TRP 72 - HA ASP 37 lone 1 60 - 1 - Peak 1139 from c13no.peaks (2.64, 4.93, 52.55 ppm; 3.32 A): 2 out of 4 assignments used, quality = 1.00: * HB3 ASP 37 + HA ASP 37 OK 100 100 - 100 - 3.0=100 HB3 ASP 37 + HA ASP 337 OK 64 100 - 64 - 1477=19, 1.8/1482=13, 4.4/1521=9, 1479/3.0=8...(18) HB3 PHE 50 - HA ASP 337 lone 1 71 - 1 - HB3 PHE 50 - HA ASP 37 lone 1 71 - 1 - Peak 1142 from c13no.peaks (4.93, 4.93, 52.55 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HA ASP 37 + HA ASP 37 OK 100 100 - 100 Peak 1143 from c13no.peaks (0.29, 0.29, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 Peak 1144 from c13no.peaks (1.50, 1.50, 29.57 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 ARG 44 + HB2 ARG 44 OK 100 100 - 100 Peak 1145 from c13no.peaks (2.61, 2.61, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 Peak 1146 from c13no.peaks (3.18, 3.18, 42.84 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HD2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 Peak 1149 from c13no.peaks (2.61, 2.73, 60.63 ppm; 4.54 A): 2 out of 10 assignments used, quality = 0.96: HD3 ARG 44 + HA ARG 344 OK 82 100 - 82 - 3.0/1153=15, 1802/4.1=12, 3.0/1154=10, 1.8/1150=10...(24) * HD3 ARG 44 + HA ARG 44 OK 77 100 - 77 - 5.4=61, 1.8/1150=11, 1834/2.9=8, ~707=7...(10) HB3 PHE 50 - HA ARG 344 OK 28 99 - 28 - 2011/4.1=5, 1.8/1810=4, 1813/3.0=3, 1826/4.1=3...(10) HB3 PHE 50 - HA ARG 44 OK 27 99 - 27 - 2011/3.9=5, 1.8/1810=4, 1826/3.9=3, 1813/3.0=3...(10) HG2 MET 83 - HA ARG 344 OK 16 95 - 17 - ~2955=2, 7.9/1055=2, 1813/3.0=2, 1831/4.1=1...(9) HG2 MET 83 - HA ARG 44 OK 15 95 - 16 - ~2955=2, 7.9/1055=2, 1813/3.0=2, 1831/3.9=1...(9) HB2 CYS 69 - HA ARG 344 OK 11 99 - 11 - 6.1/2488=1 HB2 CYS 69 - HA ARG 44 OK 11 99 - 11 - HB2 PRO 97 - HA ARG 344 lone 3 68 - 4 - HB2 PRO 97 - HA ARG 44 lone 3 68 - 4 - Peak 1150 from c13no.peaks (3.18, 2.73, 60.63 ppm; 5.33 A): 2 out of 8 assignments used, quality = 1.00: * HD2 ARG 44 + HA ARG 44 OK 99 100 - 99 - 5.4=98, 1.8/1149=13, 705/2.9=10, ~707=10...(13) HD2 ARG 44 + HA ARG 344 OK 91 100 - 91 - 3.0/1153=19, 1817/4.1=15, 1.8/1149=14, 3.0/1154=13...(26) QD ARG 74 - HA ARG 344 OK 19 96 - 19 - 2668/6.9=4, 1808/3.0=2, 705/3.0=2, 1828/4.1=2...(8) QD ARG 74 - HA ARG 44 OK 18 96 - 18 - 2668/6.8=4, 1808/3.0=2, 705/2.9=2, 1828/3.9=2...(8) HD3 ARG 70 - HA ARG 344 OK 14 85 - 16 - 2598/6.4=5, 1828/4.1=2, 1803/5.5=2, 1808/3.0=1 HD3 ARG 70 - HA ARG 44 OK 13 85 - 15 - 2598/6.5=4, 1828/3.9=2, 1803/5.4=2, 1808/3.0=1 HD3 PRO 75 - HA ARG 344 OK 12 100 - 12 - 705/3.0=2, 1828/4.1=2, 1808/3.0=1, 7.9/1151=1...(7) HD3 PRO 75 - HA ARG 44 OK 11 100 - 11 - 1828/3.9=2, 705/2.9=2, 1808/3.0=1, 7.9/1151=1...(6) Peak 1151 from c13no.peaks (0.29, 2.73, 60.63 ppm; 4.57 A): 2 out of 8 assignments used, quality = 1.00: * HB3 ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.0=100 HB3 ARG 44 + HA ARG 344 OK 90 100 - 90 - 2.9/1153=15, 1.8/1152=11, 1812=11, 2.9/1154=10...(35) QD2 LEU 62 - HA ARG 344 OK 30 98 - 31 - 4.4/879=3, 1806/3.0=3, 2315/6.4=2, 4.8/895=2...(17) QD2 LEU 62 - HA ARG 44 OK 29 98 - 30 - 4.4/879=3, 1806/3.0=3, 2315/6.5=2, 4.8/895=2...(17) QD1 LEU 73 - HA ARG 344 OK 28 93 - 30 - ~717=8, 708/3.0=3, 1806/3.0=2, 8.3/1842=2...(10) QD1 LEU 73 - HA ARG 44 OK 27 93 - 28 - ~717=7, 708/2.9=2, 1806/3.0=2, 8.3/1842=2...(10) ?HB3 LEU 73 - HA ARG 344 lone 4 41 - 10 - 656/6.4=7, 1821/4.1=1 ?HB3 LEU 73 - HA ARG 44 lone 4 41 - 9 - 656/6.5=6, 1821/3.9=1 Peak 1152 from c13no.peaks (1.50, 2.73, 60.63 ppm; 4.59 A): 2 out of 18 assignments used, quality = 1.00: * HB2 ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.0=100 HB2 ARG 44 + HA ARG 344 OK 89 100 - 89 - 2.9/1153=15, 1.8/1151=11, 1807=11, 2.9/1154=10...(31) HB3 LYS 80 - HA ARG 344 OK 18 100 - 18 - 2849/6.2=2, 7.6/1055=2, 1811/3.0=2, 2887/7.0=1...(8) HB3 LYS 80 - HA ARG 44 OK 17 100 - 17 - 2849/6.7=2, 7.6/1055=2, 1811/3.0=2, 2887/6.9=1...(8) HB3 LEU 68 - HA ARG 344 OK 17 95 - 18 - 3.1/2497=2, 3.0/2488=2, 3.1/2507=2, 1811/3.0=2 HB3 LEU 68 - HA ARG 44 OK 16 95 - 17 - 3.1/2497=2, 3.0/2488=2, 3.1/2507=2, 1811/3.0=2 QB ALA 117 - HA ARG 344 lone 8 83 - 9 - 3901=1, 2.1/3899=1, 3904/6.2=1 HG3 ARG 78 - HA ARG 344 lone 7 76 - 10 - 2834/3.0=3 QB ALA 117 - HA ARG 44 lone 7 83 - 9 - 3901=1, 2.1/3899=1, 3904/6.5=1 HG3 ARG 78 - HA ARG 44 lone 7 76 - 9 - 2834/2.9=3 HG3 ARG 70 - HA ARG 344 lone 6 68 - 9 - 3.0/1150=1, 1805/5.5=1 HB3 ARG 78 - HA ARG 344 lone 6 68 - 9 - ~2834=2 HB3 ARG 78 - HA ARG 44 lone 6 68 - 9 - ~2834=2 HG3 ARG 70 - HA ARG 44 lone 6 68 - 9 - 3.0/1150=1, 1805/5.4=1 QG ARG 108 - HA ARG 344 lone 2 68 - 3 - QG ARG 108 - HA ARG 44 lone 2 68 - 3 - ?HB3 LEU 73 - HA ARG 344 lone 1 63 - 1 - ?HB3 LEU 73 - HA ARG 44 lone 1 63 - 1 - Peak 1153 from c13no.peaks (-0.75, 2.73, 60.63 ppm; 4.73 A): 2 out of 2 assignments used, quality = 1.00: * HG3 ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.9=100 HG3 ARG 44 + HA ARG 344 OK 94 100 - 94 - 1827=14, 1829/4.1=13, 1.8/1154=13, 1815/3.0=13...(38) Peak 1154 from c13no.peaks (0.60, 2.73, 60.63 ppm; 4.73 A): 2 out of 6 assignments used, quality = 1.00: * HG2 ARG 44 + HA ARG 44 OK 100 100 - 100 - 3.9=100 HG2 ARG 44 + HA ARG 344 OK 93 100 - 93 - 1.8/1153=19, 1830=15, 1829/4.1=13, 3.0/1149=10...(36) QD2 LEU 65 - HA ARG 344 OK 41 99 - 41 - 2374/3.0=6, 1822/4.1=4, 2370/5.5=4, ~2361=3...(14) QD2 LEU 65 - HA ARG 44 OK 39 99 - 39 - 2374/3.0=6, 1822/3.9=4, 2370/5.4=4, ~2361=3...(14) ?HB3 LEU 73 - HA ARG 344 lone 3 84 - 3 - ?HB3 LEU 73 - HA ARG 44 lone 2 84 - 3 - 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): 2 out of 30 assignments used, quality = 1.00: * HA ARG 46 + QG ARG 46 OK 100 100 - 100 - 3.3=100 HA ARG 46 + QG ARG 346 OK 73 100 - 73 - 52=17, 2.5/56=12, 3.0/1961=9, 51/2.1=9...(24) HA PHE 92 - QG ARG 346 lone 8 96 - 8 - 54/2.1=1 HA PHE 92 - QG ARG 46 lone 7 96 - 8 - 54/2.1=1 QA GLY 121 - QG ARG 346 lone 5 100 - 5 - 3982/4.3=1 QA GLY 121 - QG ARG 46 lone 5 100 - 5 - 3982/4.4=1 HA PRO 112 - QG ARG 346 lone 4 100 - 4 - HA PRO 112 - QG ARG 46 lone 4 100 - 4 - HD2 PRO 75 - QG ARG 346 lone 3 85 - 3 - HA GLN 91 - QG ARG 346 lone 3 97 - 3 - HA GLN 91 - QG ARG 46 lone 3 97 - 3 - HD2 PRO 75 - QG ARG 46 lone 3 85 - 3 - HA GLN 71 - QG ARG 346 lone 2 100 - 2 - HA GLN 71 - QG ARG 46 lone 2 100 - 2 - HB3 SER 79 - QG ARG 346 lone 2 90 - 2 - HB3 SER 79 - QG ARG 46 lone 2 90 - 2 - HA GLN 105 - QG ARG 346 lone 2 99 - 2 - HA GLN 105 - QG ARG 46 lone 2 99 - 2 - HA GLN 82 - QG ARG 346 lone 1 63 - 2 - HB3 SER 111 - QG ARG 346 lone 1 95 - 1 - HA GLN 59 - QG ARG 346 lone 1 71 - 2 - HA GLN 82 - QG ARG 46 lone 1 63 - 2 - HB3 SER 111 - QG ARG 46 lone 1 95 - 1 - HA GLN 59 - QG ARG 46 lone 1 71 - 2 - HA ILE 100 - QG ARG 346 lone 1 57 - 2 - HA ILE 100 - QG ARG 46 lone 1 57 - 2 - QA GLY 127 - QG ARG 346 lone 1 95 - 1 - QA GLY 127 - QG ARG 46 lone 1 95 - 1 - QA GLY 106 - QG ARG 346 lone 1 60 - 1 - QA GLY 106 - QG ARG 46 lone 1 60 - 1 - Peak 1169 from c13no.peaks (3.25, 3.25, 43.81 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QD ARG 46 + QD ARG 46 OK 100 100 - 100 QD ARG 103 + QD ARG 103 OK 93 93 - 100 Peak 1170 from c13no.peaks (3.98, 3.25, 43.81 ppm; 3.39 A): 6 out of 60 assignments used, quality = 0.91: * HA ARG 46 + QD ARG 46 OK 62 100 - 63 - 4.2=51, 3.0/1962=6, ~1961=6, ~664=5...(7) HA ARG 46 + QD ARG 346 OK 55 100 - 55 - 52/2.1=11, 51/2.2=8, 3.3/1968=8, 3.0/1962=6...(15) HA GLN 105 + QD ARG 103 OK 16 95 - 17 - 8.6=6, 3601/6.1=3, 460/8.9=2, 6.5/3561=2...(7) HA ILE 100 + QD ARG 403 OK 14 53 - 26 - 3.2/3546=3, 3.0/1963=2, 3548/2.5=2, 4.2/2728=2...(10) HA ILE 100 + QD ARG 103 OK 14 53 - 26 - 3.2/3546=3, 3.0/1963=2, 3548/2.5=2, 4.2/2728=2...(10) HA GLN 105 + QD ARG 403 OK 10 95 - 11 - 3601/5.7=2, ~1217=1, 6.5/3561=1, 4.3/3546=1 QA GLY 121 - QD ARG 403 lone 7 97 - 8 - 5.5/4007=2, 5.5/4008=1 QA GLY 121 - QD ARG 103 lone 7 97 - 7 - 5.5/4007=2, 5.5/4008=1 HA GLN 71 - QD ARG 403 lone 6 97 - 6 - 3.0/274=1 HA GLN 71 - QD ARG 103 lone 6 97 - 6 - 3.0/274=1 HA PHE 92 - QD ARG 346 lone 5 96 - 6 - 54/2.2=1 HA PHE 92 - QD ARG 46 lone 5 96 - 6 - 54/2.1=1 QA GLY 121 - QD ARG 346 lone 5 100 - 5 - QA GLY 121 - QD ARG 46 lone 5 100 - 5 - HA ARG 46 - QD ARG 403 lone 5 97 - 5 - HA ARG 46 - QD ARG 103 lone 5 97 - 5 - HA PHE 92 - QD ARG 403 lone 3 91 - 4 - 3231/5.7=1 HA PHE 92 - QD ARG 103 lone 3 91 - 4 - 3231/6.1=1 QA GLY 106 - QD ARG 103 lone 3 55 - 5 - 2.5/530=1 HA PRO 112 - QD ARG 403 lone 3 97 - 3 - HA PRO 112 - QD ARG 103 lone 3 97 - 3 - HD2 PRO 75 - QD ARG 403 lone 3 80 - 4 - HD2 PRO 75 - QD ARG 103 lone 3 80 - 4 - QA GLY 106 - QD ARG 403 lone 3 55 - 5 - 2.5/530=1 HA PRO 112 - QD ARG 346 lone 2 100 - 2 - HA PRO 112 - QD ARG 46 lone 2 100 - 2 - HD2 PRO 75 - QD ARG 346 lone 2 85 - 3 - HD2 PRO 75 - QD ARG 46 lone 2 85 - 2 - HA GLN 71 - QD ARG 346 lone 2 100 - 2 - HA GLN 91 - QD ARG 346 lone 2 97 - 2 - HA GLN 71 - QD ARG 46 lone 2 100 - 2 - HA GLN 91 - QD ARG 46 lone 2 97 - 2 - HA GLN 105 - QD ARG 346 lone 1 99 - 1 - HA GLN 105 - QD ARG 46 lone 1 99 - 1 - HB3 SER 111 - QD ARG 403 lone 1 90 - 1 - HB3 SER 111 - QD ARG 103 lone 1 90 - 1 - HA ILE 100 - QD ARG 346 lone 1 57 - 2 - HA ILE 100 - QD ARG 46 lone 1 57 - 2 - HB3 SER 79 - QD ARG 346 lone 1 90 - 1 - HA GLN 91 - QD ARG 103 lone 1 92 - 1 - HB3 SER 79 - QD ARG 46 lone 1 90 - 1 - HA GLN 91 - QD ARG 403 lone 1 92 - 1 - QA GLY 127 - QD ARG 346 lone 1 95 - 1 - QA GLY 127 - QD ARG 46 lone 1 95 - 1 - HB3 SER 111 - QD ARG 346 lone 1 95 - 1 - HB3 SER 111 - QD ARG 46 lone 1 95 - 1 - HA GLN 59 - QD ARG 103 lone 1 66 - 1 - HA GLN 82 - QD ARG 346 lone 1 63 - 1 - HA GLN 82 - QD ARG 46 lone 1 63 - 1 - HA GLN 59 - QD ARG 46 lone 1 71 - 1 - HA GLN 59 - QD ARG 346 lone 1 71 - 1 - HA GLN 59 - QD ARG 403 lone 1 66 - 1 - QA GLY 106 - QD ARG 46 lone 1 60 - 1 - QA GLY 106 - QD ARG 346 lone 1 60 - 1 - HB3 SER 79 - QD ARG 103 lone 1 85 - 1 - HB3 SER 79 - QD ARG 403 lone 1 85 - 1 - HA GLN 82 - QD ARG 103 lone 0 58 - 1 - HA GLN 82 - QD ARG 403 lone 0 58 - 1 - QA GLY 127 - QD ARG 103 lone 0 90 - 0 - QA GLY 127 - QD ARG 403 lone 0 90 - 0 - 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): 2 out of 2 assignments used, quality = 0.94: * QD ARG 48 + HA ARG 48 OK 77 100 - 77 - 4.3=67, 744/2.9=11, 2.5/1350=6, ~747=5...(10) QD ARG 48 + HA ARG 348 OK 75 100 - 75 - 1185=17, 1980/2.5=12, 744/3.0=12, 1979/3.4=10...(21) Peak 1174 from c13no.peaks (1.78, 3.83, 55.78 ppm; 4.09 A): 2 out of 26 assignments used, quality = 1.00: * QB ARG 48 + HA ARG 48 OK 100 100 - 100 - 2.5=100 QB ARG 48 + HA ARG 348 OK 87 100 - 87 - 2.1/1173=19, 1182=14, 1991/3.0=11, 1980/4.3=10...(28) HB2 ARG 108 - HA ARG 348 OK 16 85 - 19 - ~3658=3, ~147=3, ~3650=2, ~3655=2...(9) HB2 ARG 108 - HA ARG 48 OK 16 85 - 18 - ~147=3, ~3658=3, ~3650=2, ~3655=2...(9) HB2 LEU 45 - HA ARG 348 OK 13 65 - 20 - ~1958=4, ~1954=3, ~748=3, 8.6/1998=2...(6) HB2 LEU 45 - HA ARG 48 OK 12 65 - 18 - ~1958=4, ~1954=3, ~748=3, 8.6/1998=2 HG2 ARG 78 - HA ARG 348 lone 8 93 - 8 - ~745=1, 2829/3.6=1 HG2 ARG 78 - HA ARG 48 lone 7 93 - 8 - ~745=1, 2829/3.6=1 HB3 ARG 74 - HA ARG 348 lone 6 92 - 7 - 2672/3.6=2, 746/3.0=1 HB3 ARG 74 - HA ARG 48 lone 6 92 - 7 - 2672/3.6=2, 746/2.9=1 HB3 GLU 53 - HA ARG 348 lone 5 99 - 5 - HB3 GLU 53 - HA ARG 48 lone 5 99 - 5 - QE MET 83 - HA ARG 348 lone 4 98 - 4 - QE MET 83 - HA ARG 48 lone 4 98 - 4 - HG LEU 87 - HA ARG 348 lone 3 68 - 4 - ~748=1 QB LEU 84 - HA ARG 348 lone 3 65 - 4 - HG LEU 87 - HA ARG 48 lone 3 68 - 4 - ~748=1 QB LEU 84 - HA ARG 48 lone 2 65 - 3 - HB2 LEU 86 - HA ARG 348 lone 2 87 - 3 - HB3 GLU 41 - HA ARG 348 lone 2 95 - 2 - HB3 GLU 41 - HA ARG 48 lone 2 95 - 2 - HB2 LEU 86 - HA ARG 48 lone 2 87 - 2 - HG LEU 86 - HA ARG 348 lone 1 76 - 2 - HG LEU 86 - HA ARG 48 lone 1 76 - 2 - HB3 ARG 124 - HA ARG 348 lone 1 90 - 1 - HB3 ARG 124 - HA ARG 48 lone 1 90 - 1 - Peak 1176 from c13no.peaks (1.62, 3.83, 55.78 ppm; 4.26 A): 2 out of 16 assignments used, quality = 1.00: * QG ARG 48 + HA ARG 48 OK 100 100 - 100 - 3.4=100 QG ARG 48 + HA ARG 348 OK 90 100 - 90 - 2.1/1173=21, 1179=12, 1989/3.0=12, 2.1/1182=12...(32) HG LEU 45 - HA ARG 348 OK 20 100 - 20 - ~1954=5, ~748=4, 747/3.0=3, 763/3.6=2...(6) HG LEU 45 - HA ARG 48 OK 19 100 - 19 - ~1954=4, ~748=4, 747/2.9=2, 763/3.6=1...(6) QB ALA 95 - HA ARG 348 OK 18 99 - 18 - 763/3.6=2, 1714/8.8=2, 777/6.9=2, 1722/8.2=2...(6) QG ARG 46 - HA ARG 48 OK 17 60 - 28 - 8.7=12, 6.8/1998=4, 747/2.9=3, 678/6.3=2...(7) QB ALA 43 - HA ARG 348 OK 15 98 - 15 - 747/3.0=2, 1630/6.1=2, 1653/9.0=2, 763/3.6=1...(6) QB ALA 95 - HA ARG 48 OK 15 99 - 15 - 763/3.6=2, 1719/1995=2, 777/7.0=2, 278/8.4=2 QG ARG 46 - HA ARG 348 OK 15 60 - 24 - 6.8/1998=4, 7.8/2000=3, 747/3.0=3, 8.7/1179=2...(11) QB ALA 43 - HA ARG 48 OK 12 98 - 12 - 1630/6.1=2, 747/2.9=2, 1627/8.0=1, 763/3.6=1 HG2 LYS 80 - HA ARG 348 lone 6 100 - 5 - HG2 LYS 80 - HA ARG 48 lone 5 100 - 5 - QG ARG 66 - HA ARG 348 lone 5 65 - 8 - 307/6.2=1, 2415/6.1=1, ~743=1 QG ARG 66 - HA ARG 48 lone 4 65 - 7 - 307/6.6=1, 2415/6.1=1 ?HB3 LEU 73 - HA ARG 348 lone 0 46 - 1 - ?HB3 LEU 73 - HA ARG 48 lone 0 46 - 1 - 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): 2 out of 22 assignments used, quality = 1.00: * HA ARG 48 + QG ARG 48 OK 100 100 - 100 - 3.4=100 HA ARG 48 + QG ARG 348 OK 94 100 - 94 - 1173/2.1=23, 2.9/1989=14, 1182/2.1=14, 1176=13...(32) HA GLU 54 - QG ARG 48 lone 9 100 - 9 - 1182/2.1=1 HA GLU 54 - QG ARG 348 lone 9 100 - 9 - 1182/2.1=1 HA GLU 81 - QG ARG 348 lone 8 100 - 8 - 2917/4.4=2 HA GLU 81 - QG ARG 48 lone 8 100 - 8 - 2917/4.3=2 HD2 PRO 97 - QG ARG 348 lone 6 90 - 7 - 3.0/3394=1 HD2 PRO 97 - QG ARG 48 lone 6 90 - 7 - 3.0/3394=1 HD3 PRO 98 - QG ARG 348 lone 6 100 - 6 - 3.8/3394=1 HD3 PRO 98 - QG ARG 48 lone 6 100 - 6 - 3.8/3394=1 HD3 PRO 58 - QG ARG 348 lone 4 85 - 5 - HD3 PRO 58 - QG ARG 48 lone 4 85 - 5 - HD2 PRO 40 - QG ARG 348 lone 4 97 - 4 - HA3 GLY 110 - QG ARG 348 lone 4 92 - 4 - HD2 PRO 40 - QG ARG 48 lone 4 97 - 4 - HA3 GLY 110 - QG ARG 48 lone 4 92 - 4 - HD2 PRO 126 - QG ARG 348 lone 3 96 - 3 - HD2 PRO 126 - QG ARG 48 lone 3 96 - 3 - QA GLY 128 - QG ARG 348 lone 2 100 - 2 - QA GLY 128 - QG ARG 48 lone 2 100 - 2 - HD3 PRO 112 - QG ARG 348 lone 2 63 - 3 - HD3 PRO 112 - QG ARG 48 lone 2 63 - 3 - 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): 2 out of 22 assignments used, quality = 1.00: * HA ARG 48 + QB ARG 48 OK 100 100 - 100 - 2.5=100 HA ARG 48 + QB ARG 348 OK 88 100 - 88 - 1173/2.3=19, 1174=14, 2.9/1991=11, 4.3/1980=11...(28) HA GLU 54 - QB ARG 48 lone 9 100 - 9 - 6.0/1992=2 HA GLU 54 - QB ARG 348 lone 9 100 - 9 - 6.0/1992=2 HA GLU 81 - QB ARG 348 lone 6 100 - 6 - 2917/4.0=2 HA GLU 81 - QB ARG 48 lone 6 100 - 6 - 2917/3.9=2 HD3 PRO 58 - QB ARG 348 lone 5 85 - 6 - 5.6/1992=2 HD3 PRO 58 - QB ARG 48 lone 5 85 - 6 - 5.6/1992=2 HA3 GLY 110 - QB ARG 348 lone 4 92 - 5 - HA3 GLY 110 - QB ARG 48 lone 4 92 - 5 - HD2 PRO 97 - QB ARG 348 lone 4 90 - 5 - HD2 PRO 97 - QB ARG 48 lone 4 90 - 5 - HD3 PRO 98 - QB ARG 348 lone 4 100 - 4 - HD3 PRO 98 - QB ARG 48 lone 4 100 - 4 - HD2 PRO 126 - QB ARG 348 lone 3 96 - 3 - HD2 PRO 126 - QB ARG 48 lone 3 96 - 3 - HD2 PRO 40 - QB ARG 348 lone 3 97 - 3 - HD2 PRO 40 - QB ARG 48 lone 3 97 - 3 - QA GLY 128 - QB ARG 348 lone 2 100 - 2 - QA GLY 128 - QB ARG 48 lone 2 100 - 2 - HD3 PRO 112 - QB ARG 348 lone 2 63 - 3 - HD3 PRO 112 - QB ARG 48 lone 2 63 - 3 - Peak 1185 from c13no.peaks (3.83, 2.84, 42.84 ppm; 3.89 A): 2 out of 22 assignments used, quality = 0.96: * HA ARG 48 + QD ARG 48 OK 82 100 - 82 - 4.3=73, 2.9/744=12, 1350/2.5=6, ~747=5...(10) HA ARG 48 + QD ARG 348 OK 79 100 - 79 - 1173=25, 2.5/1980=13, 2.9/744=12, 3.4/1979=11...(21) HA GLU 54 - QD ARG 48 lone 4 100 - 4 - 1182/2.1=1 HA GLU 54 - QD ARG 348 lone 4 100 - 4 - HA GLU 81 - QD ARG 348 lone 4 100 - 4 - HA GLU 81 - QD ARG 48 lone 4 100 - 4 - HD2 PRO 97 - QD ARG 48 lone 3 90 - 3 - HD2 PRO 97 - QD ARG 348 lone 3 90 - 3 - HD3 PRO 98 - QD ARG 348 lone 3 100 - 3 - HD3 PRO 98 - QD ARG 48 lone 3 100 - 3 - HD2 PRO 40 - QD ARG 348 lone 2 97 - 2 - HD2 PRO 40 - QD ARG 48 lone 2 97 - 2 - HA3 GLY 110 - QD ARG 48 lone 2 92 - 2 - HA3 GLY 110 - QD ARG 348 lone 2 92 - 2 - HD3 PRO 58 - QD ARG 348 lone 2 85 - 2 - HD3 PRO 58 - QD ARG 48 lone 2 85 - 2 - HD2 PRO 126 - QD ARG 348 lone 2 96 - 2 - HD2 PRO 126 - QD ARG 48 lone 2 96 - 2 - QA GLY 128 - QD ARG 348 lone 1 100 - 1 - QA GLY 128 - QD ARG 48 lone 1 100 - 1 - HD3 PRO 112 - QD ARG 48 lone 1 63 - 1 - HD3 PRO 112 - QD ARG 348 lone 1 63 - 1 - Peak 1188 from c13no.peaks (3.16, 3.62, 60.59 ppm; 3.81 A): 4 out of 8 assignments used, quality = 0.98: * HD3 ARG 70 + HA ARG 70 OK 72 100 - 72 - 5.2=39, 3.0/1193=13, 3.0/213=10, 1.8/214=10...(14) HD3 ARG 70 + HA ARG 370 OK 71 100 - 71 - 1.8/214=10, 3.0/1193=10, 3.0/2589=9, 3.3/215=8...(25) HD3 PRO 75 + HA ARG 370 OK 46 93 - 50 - 2688=12, 1.8/2687=9, 4.8/2610=8, 2583/2.5=4...(16) HD3 PRO 75 + HA ARG 70 OK 46 93 - 50 - 2688=11, 1.8/2687=9, 4.8/2610=8, 2678/3.8=4...(15) HD3 ARG 108 - HA ARG 370 OK 19 85 - 22 - 2.5/213=3, 273/3.6=2, 3653/3.0=2, 2583/2.5=2...(9) HD3 ARG 108 - HA ARG 70 OK 19 85 - 22 - 2.5/213=3, 273/3.6=2, 3653/2.9=2, 2583/2.5=2...(9) HD2 ARG 44 - HA ARG 370 poor 10 85 - 12 - 1819/2.5=5, 1818/4.0=2, 1805/4.0=2 HD2 ARG 44 - HA ARG 70 poor 10 85 - 12 - 1819/2.5=5, 1818/3.8=2, 1805/3.8=2 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): 4 out of 4 assignments used, quality = 0.94: * HA ARG 70 + HG2 ARG 70 OK 77 78 - 99 - 3.8=97, 2.5/2581=15, 213/1.8=13, 2.9/2607=9...(14) HA ARG 70 + HG2 ARG 370 OK 59 78 - 75 - 2589/1.8=11, 215/2.5=10, 1195=10, 2.5/2581=8...(27) HD3 PRO 109 + HG2 ARG 370 OK 18 63 - 29 - 215/2.5=4, 2589/1.8=4, 2578/2.9=2, 2565/2.9=2...(11) HD3 PRO 109 + HG2 ARG 70 OK 17 63 - 28 - 215/2.5=4, 2589/1.8=4, 2578/3.0=2, 2565/3.0=2...(11) Peak 1195 from c13no.peaks (1.75, 3.62, 60.59 ppm; 3.70 A): 2 out of 28 assignments used, quality = 0.99: * HG2 ARG 70 + HA ARG 70 OK 97 100 - 97 - 3.8=93, 2581/2.5=15, 1.8/213=13, 2607/2.9=8...(18) HG2 ARG 70 + HA ARG 370 OK 76 100 - 76 - 1193=16, 1.8/2589=11, 2.5/215=10, 2581/2.5=8...(29) HG3 PRO 109 - HA ARG 370 OK 28 100 - 28 - 3684=4, 2581/2.5=2, ~215=2, 2.3/3677=2...(13) QB LEU 84 - HA ARG 370 OK 27 97 - 28 - 2.3/2996=16, ~2573=3, ~990=2, 2581/2.5=2...(7) QB LEU 84 - HA ARG 70 OK 27 97 - 28 - 2.3/2996=16, ~2573=3, ~990=2, 2581/2.5=2...(7) HG3 PRO 109 - HA ARG 70 OK 27 100 - 27 - 3684=4, 2581/2.5=2, ~215=2, 2.3/3677=2...(12) HB2 ARG 108 - HA ARG 370 OK 18 85 - 21 - 2.5/213=3, 3.5/1188=2, 3.9/501=1, 6.1/3616=1...(9) HB2 ARG 108 - HA ARG 70 OK 18 85 - 21 - 2.5/213=3, 3.5/1188=2, 6.1/3616=1, 3.9/501=1...(9) HG3 ARG 103 - HA ARG 370 OK 10 100 - 10 - 2.5/214=1 HG3 ARG 103 - HA ARG 70 OK 10 100 - 10 - 2.5/214=1 HB2 LEU 45 - HA ARG 370 lone 5 97 - 5 - HB2 LEU 45 - HA ARG 70 lone 5 97 - 5 - HG LEU 89 - HA ARG 370 lone 5 95 - 5 - ~2573=1 HG LEU 89 - HA ARG 70 lone 5 95 - 5 - ~2573=1 QE MET 83 - HA ARG 370 lone 5 60 - 8 - 8.0/2996=2, 1636/2996=1 QE MET 83 - HA ARG 70 lone 4 60 - 7 - 8.0/2996=2, 1636/2996=1 HB2 LEU 86 - HA ARG 70 lone 4 83 - 5 - HB2 LEU 86 - HA ARG 370 lone 4 83 - 5 - HB2 LEU 62 - HA ARG 70 lone 4 99 - 4 - HB2 LEU 62 - HA ARG 370 lone 4 99 - 4 - QD LYS 80 - HA ARG 370 lone 3 100 - 3 - QD LYS 80 - HA ARG 70 lone 3 100 - 3 - HG3 ARG 123 - HA ARG 370 lone 2 99 - 2 - HG3 ARG 123 - HA ARG 70 lone 2 99 - 2 - HG2 ARG 78 - HA ARG 370 lone 2 73 - 3 - HG2 ARG 78 - HA ARG 70 lone 2 73 - 3 - ?HB3 LEU 73 - HA ARG 70 lone 0 29 - 0 - ?HB3 LEU 73 - HA ARG 370 lone 0 29 - 0 - 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): 2 out of 18 assignments used, quality = 1.00: * HB3 ARG 78 + HA ARG 78 OK 100 100 - 100 - 3.0=100 HB3 ARG 78 + HA ARG 378 OK 80 100 - 80 - 1.8/271=11, 3.0/2787=10, 2785=9, 2782/3.0=9...(32) QG ARG 108 - HA ARG 378 OK 26 100 - 26 - 1286/3.0=3, 1026/3.0=3, 2.5/271=3, 1729/5.7=2...(12) QG ARG 108 - HA ARG 78 OK 25 100 - 26 - 1286/3.0=3, 1026/3.0=3, 2.5/271=3, 1729/5.7=2...(11) HG3 ARG 70 - HA ARG 378 lone 9 100 - 9 - 1026/3.0=1 HG3 ARG 70 - HA ARG 78 lone 9 100 - 9 - 1026/3.0=1 HB3 LEU 68 - HA ARG 378 lone 8 95 - 9 - 2525/3.6=2 HB3 LEU 68 - HA ARG 78 lone 8 95 - 8 - 2525/3.6=2 QB ALA 117 - HA ARG 378 lone 5 99 - 5 - QB ALA 117 - HA ARG 78 lone 5 99 - 5 - HB2 LEU 96 - HA ARG 378 lone 4 90 - 5 - QB ALA 63 - HA ARG 378 lone 4 81 - 5 - 5.8/875=1 HB2 LEU 96 - HA ARG 78 lone 4 90 - 4 - QB ALA 63 - HA ARG 78 lone 4 81 - 5 - 5.8/875=1 HB2 ARG 44 - HA ARG 78 lone 1 68 - 2 - HB2 ARG 44 - HA ARG 378 lone 1 68 - 2 - ?HB3 LEU 73 - HA ARG 378 lone 1 59 - 1 - ?HB3 LEU 73 - HA ARG 78 lone 1 59 - 1 - 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): 2 out of 10 assignments used, quality = 1.00: * HG3 ARG 78 + HA ARG 78 OK 98 100 - 98 - 4.2=95, 2833/3.6=11, ~2816=11, 1.8/272=9...(21) HG3 ARG 78 + HA ARG 378 OK 91 100 - 91 - 2787=17, 1.8/2789=11, 2821/3.0=11, 3.0/271=10...(41) HB3 LYS 80 - HA ARG 378 OK 24 85 - 28 - 2898/6.9=4, 2821/3.0=3, 2814/4.1=3, 1035/3.6=2...(14) HB3 LYS 80 - HA ARG 78 OK 23 85 - 28 - 8.4=11, 6.9/328=4, 2821/3.0=3, 2814/4.2=2...(9) HB3 LEU 118 - HA ARG 378 lone 5 95 - 5 - HB3 LEU 118 - HA ARG 78 lone 5 95 - 5 - HB2 ARG 44 - HA ARG 78 lone 2 76 - 3 - HB2 ARG 44 - HA ARG 378 lone 2 76 - 3 - ?HB3 LEU 73 - HA ARG 378 lone 1 66 - 1 - ?HB3 LEU 73 - HA ARG 78 lone 1 66 - 1 - Peak 1210 from c13no.peaks (3.06, 3.06, 43.48 ppm; diagonal): 1 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): 2 out of 4 assignments used, quality = 1.00: * QD ARG 123 + HA ARG 123 OK 100 100 - 100 - 4.2=100 QD ARG 123 + HA ARG 423 OK 84 100 - 85 - 4030/2.5=18, 2.2/1230=14, 2.5/1232=14, 1235=13...(26) HB2 TRP 72 - HA ARG 423 lone 10 100 - 10 - 2646/3.6=2, 4030/2.5=2, 612/3.0=1, 1226/4.0=1 HB2 TRP 72 - HA ARG 123 lone 9 100 - 9 - 2646/3.6=2, 4030/2.5=1, 612/2.9=1, 1226/3.9=1 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): 2 out of 14 assignments used, quality = 1.00: * HA ARG 123 + QB ARG 123 OK 100 100 - 100 - 2.5=100 HA ARG 123 + QB ARG 423 OK 62 100 - 63 - 1230=14, 1232/2.5=7, 2.9/4048=7, 1220/2.3=6...(22) HA LEU 122 - QB ARG 123 OK 41 90 - 45 - 5.4=19, 3985/3.4=9, 1235/2.2=3, 4033/2.5=3...(16) HA LEU 122 - QB ARG 423 OK 36 90 - 40 - 3.6/4048=6, 3985/3.4=5, 1235/2.3=3, 5.3/1230=3...(23) HA ARG 108 - QB ARG 423 lone 6 97 - 6 - HA ARG 108 - QB ARG 123 lone 6 97 - 6 - HA PRO 75 - QB ARG 423 lone 5 76 - 7 - HA PRO 75 - QB ARG 123 lone 5 76 - 6 - HA ALA 61 - QB ARG 423 lone 4 97 - 4 - HA ALA 61 - QB ARG 123 lone 4 97 - 4 - HA GLN 107 - QB ARG 423 lone 4 100 - 4 - HA GLN 107 - QB ARG 123 lone 4 100 - 4 - HB2 SER 111 - QB ARG 423 lone 2 89 - 2 - HB2 SER 111 - QB ARG 123 lone 2 89 - 2 - 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): 2 out of 8 assignments used, quality = 1.00: * QD ARG 123 + HG3 ARG 123 OK 100 100 - 100 - 2.5=100 QD ARG 123 + HG3 ARG 423 OK 53 100 - 54 - 4022=13, 4030/2.5=10, 1228/1.8=9, ~4030=5...(14) QD ARG 123 - HG3 ARG 403 lone 7 98 - 7 - 4022=2, 1228/1.8=1 QD ARG 123 - HG3 ARG 103 lone 7 98 - 7 - 4022=2, 1228/1.8=1 HB2 TRP 72 - HG3 ARG 423 lone 5 100 - 5 - HB2 TRP 72 - HG3 ARG 123 lone 5 100 - 5 - HB2 TRP 72 - HG3 ARG 403 lone 2 98 - 2 - HB2 TRP 72 - HG3 ARG 103 lone 2 98 - 2 - Peak 1228 from c13no.peaks (3.32, 1.82, 27.63 ppm; 3.15 A): 2 out of 12 assignments used, quality = 1.00: * QD ARG 123 + HG2 ARG 123 OK 100 100 - 100 - 2.5=100 QD ARG 123 + HG2 ARG 423 OK 51 100 - 51 - 4030/2.5=10, 1226/1.8=10, 4023=9, ~4030=5...(14) HB2 TRP 72 - HG LEU 386 lone 7 90 - 8 - ~3059=3, 3.8/3075=2, 7.0/3066=1 HB2 TRP 72 - HG LEU 86 lone 7 90 - 8 - ~3059=3, 3.8/3075=2, 7.0/3066=1 QD ARG 123 - HG2 ARG 403 lone 6 97 - 7 - 1226/1.8=1, 4023=1 QD ARG 123 - HG2 ARG 103 lone 6 97 - 7 - 1226/1.8=1, 4023=1 QD ARG 123 - HG LEU 86 lone 5 90 - 6 - HB2 TRP 72 - HG2 ARG 423 lone 5 100 - 5 - 1226/1.8=1 QD ARG 123 - HG LEU 386 lone 5 90 - 6 - HB2 TRP 72 - HG2 ARG 123 lone 5 100 - 5 - HB2 TRP 72 - HG2 ARG 403 lone 2 97 - 2 - HB2 TRP 72 - HG2 ARG 103 lone 2 97 - 2 - Peak 1230 from c13no.peaks (1.97, 4.33, 57.00 ppm; 3.02 A): 2 out of 28 assignments used, quality = 1.00: * QB ARG 123 + HA ARG 123 OK 100 100 - 100 - 2.5=100 QB ARG 123 + HA ARG 423 OK 59 100 - 60 - 1222=10, 2.5/1232=7, 4048/3.0=7, 3.4/4046=6...(23) QG PRO 75 - HA ARG 423 lone 6 95 - 6 - 2.2/2691=1 QG PRO 75 - HA ARG 123 lone 6 95 - 6 - 2.2/2691=1 QB GLU 76 - HA ARG 423 lone 4 89 - 5 - QB GLU 76 - HA ARG 123 lone 4 89 - 4 - HB2 ARG 103 - HA ARG 423 lone 3 78 - 4 - HB2 ARG 103 - HA ARG 123 lone 3 78 - 4 - HB VAL 104 - HA ARG 123 lone 3 99 - 3 - HB VAL 104 - HA ARG 423 lone 3 99 - 3 - HB3 PRO 126 - HA ARG 423 lone 2 99 - 2 - HB2 PRO 109 - HA ARG 123 lone 2 89 - 2 - HB2 PRO 109 - HA ARG 423 lone 2 89 - 2 - QB ARG 70 - HA ARG 423 lone 2 100 - 2 - QB ARG 70 - HA ARG 123 lone 2 100 - 2 - HB3 GLN 101 - HA ARG 423 lone 1 76 - 2 - HB3 GLN 101 - HA ARG 123 lone 1 76 - 2 - HB3 PRO 98 - HA ARG 423 lone 1 92 - 1 - HB3 PRO 98 - HA ARG 123 lone 1 92 - 1 - HB3 PRO 126 - HA ARG 123 lone 1 99 - 1 - HG LEU 93 - HA ARG 423 lone 1 76 - 1 - HG LEU 93 - HA ARG 123 lone 1 76 - 1 - QB GLN 82 - HA ARG 423 lone 1 71 - 1 - QB GLN 82 - HA ARG 123 lone 1 71 - 1 - HB2 GLU 53 - HA ARG 423 lone 0 100 - 0 - HB2 GLU 53 - HA ARG 123 lone 0 100 - 0 - HB2 LEU 65 - HA ARG 423 lone 0 65 - 1 - HB2 LEU 65 - HA ARG 123 lone 0 65 - 1 - Peak 1231 from c13no.peaks (1.82, 4.33, 57.00 ppm; 3.37 A): 3 out of 24 assignments used, quality = 0.95: * HG2 ARG 123 + HA ARG 123 OK 80 100 - 80 - 3.9=63, 1.8/1232=14, 2.5/1235=7, 4044/2.9=7...(11) HG2 ARG 123 + HA ARG 423 OK 61 100 - 62 - 1.8/1232=11, 2.5/1230=9, 4034=9, 2.5/1220=7...(18) HB2 LEU 122 + HA ARG 123 OK 34 68 - 50 - 6.0=17, ~3985=5, 1.8/893=4, 1884/2.9=4...(18) HB2 LEU 122 - HA ARG 423 OK 31 68 - 46 - 4.6/4046=5, 1.8/893=4, 566=4, 1884/3.0=3...(24) HB3 ARG 124 - HA ARG 123 OK 21 76 - 27 - 6.3=15, 4.0/608=5, 7.9/1232=2, 1301/2.9=2...(8) HB3 ARG 124 - HA ARG 423 OK 17 76 - 23 - 1338/3.6=4, 4.0/4047=4, 1242/5.4=3, 6.1/1230=2...(10) HB ILE 100 - HA ARG 423 lone 9 99 - 9 - 3.2/3484=2 HB ILE 100 - HA ARG 123 lone 9 99 - 9 - 3.2/3484=2 HG2 ARG 103 - HA ARG 423 lone 7 97 - 7 - 1.8/1232=1 HG2 ARG 103 - HA ARG 123 lone 7 97 - 7 - 1.8/1232=1 HB3 ARG 74 - HA ARG 423 lone 4 73 - 6 - 1338/3.6=1 HB3 ARG 74 - HA ARG 123 lone 4 73 - 6 - HG LEU 86 - HA ARG 123 lone 4 90 - 4 - HG LEU 86 - HA ARG 423 lone 4 90 - 4 - HG LEU 87 - HA ARG 423 lone 3 95 - 3 - HG LEU 87 - HA ARG 123 lone 2 95 - 2 - HG LEU 84 - HA ARG 423 lone 2 100 - 2 - HG LEU 84 - HA ARG 123 lone 2 100 - 2 - HG3 PRO 112 - HA ARG 423 lone 2 100 - 2 - HG3 PRO 112 - HA ARG 123 lone 2 100 - 2 - HG2 GLN 91 - HA ARG 423 lone 1 90 - 1 - HG2 GLN 91 - HA ARG 123 lone 1 90 - 1 - HB3 GLU 41 - HA ARG 423 lone 1 68 - 1 - HB3 GLU 41 - HA ARG 123 lone 1 68 - 1 - Peak 1232 from c13no.peaks (1.75, 4.33, 57.00 ppm; 3.31 A): 2 out of 28 assignments used, quality = 0.91: * HG3 ARG 123 + HA ARG 123 OK 77 100 - 77 - 3.9=60, 1.8/1231=9, 4043/2.9=7, 2.5/1235=7...(12) HG3 ARG 123 + HA ARG 423 OK 59 100 - 59 - 2.5/1230=9, 4033=9, 2.5/1220=7, 1.8/1231=7...(19) HB2 ARG 108 - HA ARG 123 lone 7 97 - 8 - 3.9/4047=1 HB2 ARG 108 - HA ARG 423 lone 7 97 - 8 - 3.9/4047=1 HG3 ARG 103 - HA ARG 423 lone 7 98 - 7 - 4033=1 HG3 ARG 103 - HA ARG 123 lone 7 98 - 7 - HG2 ARG 78 - HA ARG 423 lone 3 90 - 4 - ~2828=1 HG2 ARG 78 - HA ARG 123 lone 3 90 - 3 - ~2828=1 HB2 LEU 86 - HA ARG 123 lone 3 96 - 3 - HB2 LEU 86 - HA ARG 423 lone 3 96 - 3 - QB LEU 84 - HA ARG 423 lone 3 100 - 3 - QE MET 83 - HA ARG 423 lone 3 81 - 3 - 1643/5.4=1 QB LEU 84 - HA ARG 123 lone 2 100 - 2 - QE MET 83 - HA ARG 123 lone 2 81 - 3 - 1643/5.4=1 HG3 PRO 109 - HA ARG 423 lone 2 100 - 2 - HG3 PRO 109 - HA ARG 123 lone 2 100 - 2 - HG2 ARG 70 - HA ARG 423 lone 2 99 - 2 - HG2 ARG 70 - HA ARG 123 lone 2 99 - 2 - HB2 LEU 62 - HA ARG 423 lone 1 100 - 1 - HB2 LEU 62 - HA ARG 123 lone 1 100 - 1 - QD LYS 80 - HA ARG 423 lone 0 97 - 0 - QD LYS 80 - HA ARG 123 lone 0 97 - 0 - HB2 LEU 45 - HA ARG 123 lone 0 100 - 0 - HB2 LEU 45 - HA ARG 423 lone 0 100 - 0 - HG LEU 89 - HA ARG 123 lone 0 81 - 0 - HG LEU 89 - HA ARG 423 lone 0 81 - 0 - ?HB3 LEU 73 - HA ARG 123 lone 0 28 - 0 - ?HB3 LEU 73 - HA ARG 423 lone 0 28 - 0 - Peak 1233 from c13no.peaks (3.32, 3.32, 44.13 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QD ARG 123 + QD ARG 123 OK 100 100 - 100 Peak 1235 from c13no.peaks (4.33, 3.32, 44.13 ppm; 3.93 A): 2 out of 14 assignments used, quality = 0.98: * HA ARG 123 + QD ARG 123 OK 92 100 - 92 - 4.2=81, 1232/2.5=15, 1231/2.5=10, 2.9/612=10...(16) HA ARG 123 + QD ARG 423 OK 75 100 - 75 - 2.5/4030=15, 1220=13, 1230/2.3=12, 1232/2.5=11...(20) HA LEU 122 - QD ARG 423 OK 44 90 - 49 - 3.6/612=8, 5.4/4030=6, 5.3/1220=6, 1222/2.3=5...(19) HA LEU 122 - QD ARG 123 OK 42 90 - 46 - 6.9=19, 3985/5.1=9, 1222/2.2=6, 4033/2.5=4...(11) HA ARG 108 - QD ARG 423 lone 6 97 - 6 - HA ARG 108 - QD ARG 123 lone 6 97 - 6 - HA PRO 75 - QD ARG 423 lone 5 76 - 7 - HA PRO 75 - QD ARG 123 lone 5 76 - 7 - HA ALA 61 - QD ARG 423 lone 5 97 - 5 - HA ALA 61 - QD ARG 123 lone 4 97 - 4 - HA GLN 107 - QD ARG 423 lone 4 100 - 4 - HA GLN 107 - QD ARG 123 lone 4 100 - 4 - HB2 SER 111 - QD ARG 423 lone 2 89 - 3 - HB2 SER 111 - QD ARG 123 lone 2 89 - 3 - Peak 1238 from c13no.peaks (1.80, 4.37, 56.29 ppm; 3.29 A): 2 out of 24 assignments used, quality = 1.00: * HB3 ARG 124 + HA ARG 124 OK 100 100 - 100 - 3.0=100 HB3 ARG 124 + HA ARG 424 OK 72 100 - 72 - 1242=14, 1.8/572=12, 2.5/573=10, 4054/3.3=7...(27) HG2 ARG 123 - HA ARG 124 OK 18 76 - 24 - 6.9=11, 1338/2.9=3, 8.6/605=3, 7.4/573=2...(7) HG2 ARG 123 - HA ARG 424 OK 15 76 - 21 - 5.2/4056=3, 1338/3.0=2, 7.4/1244=2, 4034/5.4=2...(12) HB3 ARG 74 - HA ARG 424 OK 13 100 - 13 - 1.8/572=1, 1338/3.0=1, ~1337=1 HB3 ARG 74 - HA ARG 124 OK 12 100 - 12 - 1.8/572=1, 1338/2.9=1, ~1337=1 QE MET 83 - HA ARG 424 lone 6 71 - 9 - 1643=3, 1648/3.6=2 QE MET 83 - HA ARG 124 lone 6 71 - 8 - 1643=3, 1648/3.6=1 HB ILE 100 - HA ARG 424 lone 4 90 - 5 - HB ILE 100 - HA ARG 124 lone 4 90 - 5 - HG LEU 86 - HA ARG 424 lone 2 99 - 2 - HG LEU 86 - HA ARG 124 lone 2 99 - 2 - HG LEU 87 - HA ARG 424 lone 2 97 - 2 - HG LEU 87 - HA ARG 124 lone 2 97 - 2 - HB3 GLU 41 - HA ARG 124 lone 2 100 - 2 - HG LEU 84 - HA ARG 424 lone 2 83 - 2 - HG LEU 84 - HA ARG 124 lone 2 83 - 2 - HG3 PRO 112 - HA ARG 424 lone 2 76 - 2 - HB3 GLU 41 - HA ARG 424 lone 2 100 - 2 - HG3 PRO 112 - HA ARG 124 lone 2 76 - 2 - QB ARG 48 - HA ARG 124 lone 1 90 - 1 - QB ARG 48 - HA ARG 424 lone 1 90 - 1 - HB3 GLU 53 - HA ARG 124 lone 0 99 - 0 - HB3 GLU 53 - HA ARG 424 lone 0 99 - 0 - 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): 2 out of 4 assignments used, quality = 1.00: * HA ARG 124 + HB3 ARG 124 OK 100 100 - 100 - 3.0=100 HA ARG 124 + HB3 ARG 424 OK 78 100 - 78 - 572/1.8=14, 1238=13, 573/2.5=12, 3.4/4054=8...(27) HA PRO 75 - HB3 ARG 424 OK 15 89 - 17 - 2693=3, 2692/1.8=3, ~2696=2, 1244/2.5=2...(6) HA PRO 75 - HB3 ARG 124 OK 14 89 - 16 - 2693=3, 2692/1.8=3, ~2696=2, 1244/2.5=2 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): 2 out of 4 assignments used, quality = 1.00: * HA ARG 124 + QG ARG 124 OK 100 100 - 100 - 3.4=100 HA ARG 124 + QG ARG 424 OK 87 100 - 87 - 573=18, 3.0/4055=14, 575/2.5=14, 1242/2.5=13...(29) HA PRO 75 - QG ARG 424 OK 12 89 - 13 - 2692/2.5=3, 1242/2.5=3, 1247/2.1=2, ~2696=2 HA PRO 75 - QG ARG 124 OK 11 89 - 13 - 2692/2.5=3, 1242/2.5=2, 1247/2.1=2, ~2696=2 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): 2 out of 4 assignments used, quality = 1.00: * HA ARG 124 + QD ARG 124 OK 98 100 - 98 - 4.4=95, 3.0/4051=23, 573/2.1=21, 3.0/4052=18...(10) HA ARG 124 + QD ARG 424 OK 81 100 - 82 - 1244/2.1=17, 3.0/4051=16, 574=15, 575/3.3=13...(16) HA PRO 75 - QD ARG 424 OK 13 89 - 15 - 2692/3.3=3, 1242/3.3=3, 1244/2.1=2, ~2696=1 HA PRO 75 - QD ARG 124 OK 12 89 - 14 - 2692/3.2=3, 1242/3.2=3, 1244/2.1=2, ~2696=2 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): 1 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): 4 out of 8 assignments used, quality = 1.00: * QD ARG 74 + HA ARG 74 OK 99 100 - 99 - 4.5=98, 2.1/1265=22, 1270/3.0=17, 994/3.0=9...(12) HD3 PRO 75 + HA ARG 74 OK 89 89 - 100 - 3.8=100 QD ARG 74 + HA ARG 374 OK 69 100 - 70 - 2.1/1265=13, 2653=12, 2659/3.4=11, 1270/3.0=9...(21) HD3 PRO 75 + HA ARG 374 OK 56 89 - 63 - 2704/3.0=12, ~2706=9, 4.8/1265=7, 2689/3.8=7...(20) HD2 ARG 44 - HA ARG 374 lone 9 96 - 9 - 1819/5.2=2 HD2 ARG 44 - HA ARG 74 lone 9 96 - 9 - 1819/5.2=2 QD ARG 124 - HA ARG 374 lone 5 68 - 7 - 2662/3.0=1 QD ARG 124 - HA ARG 74 lone 5 68 - 7 - Peak 1265 from c13no.peaks (1.59, 4.13, 55.78 ppm; 3.15 A): 2 out of 16 assignments used, quality = 0.92: * QG ARG 74 + HA ARG 74 OK 84 100 - 84 - 3.4=80, 2.1/2653=7, ~1270=4, 2656/3.8=3 QG ARG 74 + HA ARG 374 OK 50 100 - 50 - 2654=7, 2665/3.0=6, 2664/3.0=5, 2.1/2653=5...(24) HG12 ILE 100 - HA ARG 374 lone 10 98 - 10 - 2665/3.0=1, 2664/3.0=1 HG12 ILE 100 - HA ARG 74 lone 9 98 - 9 - 2665/3.0=1 QG ARG 66 - HA ARG 374 lone 5 100 - 5 - HB3 LEU 122 - HA ARG 374 lone 5 89 - 5 - QG ARG 66 - HA ARG 74 lone 4 100 - 4 - HB3 LEU 122 - HA ARG 74 lone 4 89 - 5 - QB ALA 43 - HA ARG 374 lone 4 76 - 6 - 1632/8.8=2 QB ALA 43 - HA ARG 74 lone 3 76 - 4 - 1632/8.5=2 QB ALA 95 - HA ARG 374 lone 2 68 - 3 - QB ALA 95 - HA ARG 74 lone 2 68 - 2 - HG LEU 45 - HA ARG 374 lone 1 60 - 2 - HG LEU 45 - HA ARG 74 lone 1 60 - 2 - ?HB3 LEU 73 - HA ARG 374 lone 0 50 - 0 - ?HB3 LEU 73 - HA ARG 74 lone 0 50 - 0 - 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): 2 out of 26 assignments used, quality = 1.00: * HB3 ARG 74 + QD ARG 74 OK 100 100 - 100 - 3.2=100 HB3 ARG 74 + QD ARG 374 OK 61 100 - 62 - 2.5/2659=9, 1.8/1270=8, 2665/2.1=8, 2662=8...(24) HG3 PRO 112 - QD ARG 374 OK 14 73 - 19 - 2.3/2653=2, 2.3/1270=2, 2660/2.1=2, ~2654=1...(6) HG LEU 87 - QD ARG 374 OK 13 97 - 14 - 3132/7.1=2, 5.2/2668=2, 3.0/2658=2, 3125/7.1=1 HG3 PRO 112 - QD ARG 74 OK 13 73 - 18 - 2.3/2653=2, 2.3/1270=2, 2660/2.1=2, ~2654=1 HG LEU 87 - QD ARG 74 OK 12 97 - 13 - 3132/7.5=2, 5.2/2668=2, 3.0/2658=2, 3125/7.5=1 HB ILE 100 - QD ARG 374 poor 10 89 - 11 - 429/2.1=2, 2.9/2659=1 HB ILE 100 - QD ARG 74 poor 10 89 - 11 - 429/2.1=2, 2.9/2659=1 HG LEU 86 - QD ARG 374 lone 9 99 - 9 - 5.4/2668=2, 3066/7.1=2 HB3 ARG 124 - QD ARG 374 lone 8 100 - 8 - HG LEU 86 - QD ARG 74 lone 8 99 - 8 - 5.4/2668=2, 3066/7.5=2 HB3 ARG 124 - QD ARG 74 lone 8 100 - 7 - QE MET 83 - QD ARG 374 poor 7 73 - 10 - 1641=2, 2937/7.1=2, 1635/7.1=1, 1643/7.0=1 QE MET 83 - QD ARG 74 lone 7 73 - 9 - 1641=2, 2937/7.5=2, 1635/7.5=1, 1643/7.1=1 HB3 GLU 41 - QD ARG 374 lone 6 100 - 6 - HB3 GLU 41 - QD ARG 74 lone 5 100 - 5 - HG LEU 84 - QD ARG 374 lone 4 81 - 5 - 2993/7.1=1 HG LEU 84 - QD ARG 74 lone 4 81 - 5 - 2993/7.5=1 QB ARG 48 - QD ARG 374 lone 4 92 - 4 - QB ARG 48 - QD ARG 74 lone 3 92 - 4 - HG2 ARG 123 - QD ARG 374 lone 2 73 - 3 - HG2 ARG 123 - QD ARG 74 lone 2 73 - 3 - HG2 ARG 78 - QD ARG 374 lone 1 60 - 2 - HB3 GLU 53 - QD ARG 74 lone 1 99 - 1 - HB3 GLU 53 - QD ARG 374 lone 1 99 - 1 - HG2 ARG 78 - QD ARG 74 lone 1 60 - 1 - Peak 1270 from c13no.peaks (1.92, 3.19, 44.13 ppm; 3.12 A): 2 out of 28 assignments used, quality = 0.97: * HB2 ARG 74 + QD ARG 74 OK 93 100 - 93 - 3.2=91, 3.0/2653=6, ~1265=5, 4.0/994=4 HB2 ARG 74 + QD ARG 374 OK 53 100 - 54 - 2.5/2659=8, 2664/2.1=7, 1.8/1269=6, 2666/3.1=5...(23) HB3 PRO 112 - QD ARG 374 OK 15 95 - 16 - 2661/2.1=2, 3.0/2653=2, 2666/3.1=2, 2.3/1269=1 HB3 PRO 112 - QD ARG 74 OK 14 95 - 15 - 2661/2.1=2, 3.0/2653=2, 2666/3.2=1, 2.3/1269=1 HG LEU 122 - QD ARG 374 lone 5 95 - 5 - QB ARG 46 - QD ARG 374 lone 5 100 - 5 - 3.3/2668=2 HB2 ARG 124 - QD ARG 374 lone 5 73 - 6 - HG LEU 122 - QD ARG 74 lone 5 95 - 5 - QB ARG 46 - QD ARG 74 lone 5 100 - 4 - 3.3/2668=2 HB2 ARG 124 - QD ARG 74 lone 4 73 - 6 - HB2 LEU 93 - QD ARG 74 lone 3 98 - 3 - HB2 LEU 93 - QD ARG 374 lone 3 98 - 3 - HB3 GLU 113 - QD ARG 374 lone 3 100 - 3 - HB3 GLU 113 - QD ARG 74 lone 3 100 - 3 - HB3 GLU 125 - QD ARG 374 lone 3 93 - 3 - HB3 GLU 125 - QD ARG 74 lone 3 93 - 3 - HB3 ARG 103 - QD ARG 374 lone 2 100 - 2 - HB3 ARG 103 - QD ARG 74 lone 2 100 - 2 - HB3 GLU 81 - QD ARG 374 lone 2 87 - 2 - HB3 GLU 81 - QD ARG 74 lone 2 87 - 2 - HB3 GLN 101 - QD ARG 374 lone 2 60 - 3 - HB3 GLN 101 - QD ARG 74 lone 1 60 - 2 - HB2 LEU 65 - QD ARG 374 lone 1 71 - 2 - HB2 LEU 65 - QD ARG 74 lone 1 71 - 2 - QB ALA 61 - QD ARG 374 lone 1 63 - 2 - HG LEU 118 - QD ARG 374 lone 1 95 - 1 - QB ALA 61 - QD ARG 74 lone 1 63 - 1 - HG LEU 118 - QD ARG 74 lone 1 95 - 1 - Peak 1273 from c13no.peaks (3.15, 4.32, 55.46 ppm; 4.10 A): 6 out of 18 assignments used, quality = 0.94: HD3 ARG 108 + HA ARG 408 OK 65 100 - 66 - 3636=11, 1.8/3635=10, 3641/3.0=10, 3630/3.4=9...(19) * HD3 ARG 108 + HA ARG 108 OK 59 100 - 59 - 5.4=44, 3643/3.0=11, 1.8/3635=9, 3636/5.4=2...(7) HD3 ARG 108 + HA GLN 107 OK 21 61 - 35 - 7.5=16, 1.8/3635=5, 2.5/3633=5, 3643/6.2=4...(6) HD3 ARG 70 + HA ARG 408 OK 20 85 - 24 - 3630/3.4=4, 3641/3.0=3, 2565/3.8=2, 3643/3.0=2...(9) HD3 ARG 70 + HA ARG 108 OK 20 85 - 24 - 3630/3.4=3, 3641/3.0=3, 2565/3.8=2, 3643/3.0=2...(8) HD3 ARG 108 + HA GLN 407 OK 19 61 - 32 - 3636=5, 1.8/3635=5, 3630/5.8=5, 3636/5.4=4...(12) HD3 ARG 70 - HA GLN 107 lone 4 45 - 9 - 3630/5.7=2, ~530=2, 3641/6.2=1, 2565/6.8=1 HD3 ARG 70 - HA GLN 407 lone 4 45 - 9 - 3630/5.8=2, ~530=2, 3641/6.5=1, 2565/6.8=1 HD3 ARG 108 - HA ALA 361 lone 4 75 - 5 - HD3 ARG 108 - HA ALA 61 lone 4 75 - 5 - HA CYS 69 - HA ARG 408 lone 2 60 - 3 - HA CYS 69 - HA ARG 108 lone 2 60 - 3 - HA CYS 69 - HA ALA 361 lone 2 38 - 5 - ~1671=1, 3.0/3665=1 HA CYS 69 - HA ALA 61 lone 2 38 - 5 - ~1671=1, 3.0/3665=1 HD3 ARG 70 - HA ALA 361 lone 2 57 - 3 - HD3 ARG 70 - HA ALA 61 lone 2 57 - 3 - HA CYS 69 - HA GLN 107 lone 1 30 - 2 - HA CYS 69 - HA GLN 407 lone 1 30 - 2 - Peak 1274 from c13no.peaks (3.27, 4.32, 55.46 ppm; 4.53 A): 3 out of 30 assignments used, quality = 0.94: HD2 ARG 108 + HA ARG 408 OK 73 100 - 73 - 3635=12, 1.8/1273=12, 3642/3.0=12, 3631/3.4=12...(20) * HD2 ARG 108 + HA ARG 108 OK 72 100 - 72 - 5.4=59, 1.8/1273=11, ~3643=9, 3635/5.4=3...(9) HD2 ARG 108 + HA GLN 107 OK 25 61 - 41 - 7.5=22, 1.8/3636=5, 2.5/3633=5, 3635/5.4=5...(6) HD2 ARG 108 - HA GLN 407 OK 24 61 - 39 - 3631/5.8=6, 3635=6, 3635/5.4=5, 1.8/3636=5...(12) HB2 PHE 50 - HA ALA 361 OK 18 67 - 26 - 4.4/71=9, ~277=7, ~1666=6, ~869=4...(6) HB2 PHE 50 - HA ALA 61 OK 18 67 - 26 - 4.4/3663=9, ~277=7, ~1666=6, ~869=4 HB2 PHE 47 - HA ARG 108 OK 14 100 - 14 - 4.6/147=5, 4.4/92=3, 3642/3.0=2, 3631/3.4=2 HB2 PHE 47 - HA ARG 408 OK 14 100 - 14 - 4.6/147=5, 4.4/92=3, 3631/3.4=2, 3642/3.0=2 HB2 PHE 50 - HA ARG 108 lone 8 96 - 8 - 4.4/3663=2 HB2 PHE 50 - HA ARG 408 lone 8 96 - 8 - 4.4/3663=2 HD2 ARG 108 - HA ALA 361 lone 5 75 - 7 - HD2 ARG 108 - HA ALA 61 lone 5 75 - 6 - HB2 PHE 47 - HA GLN 107 lone 5 61 - 8 - 4.6/147=2, 4.4/92=2 HB2 PHE 47 - HA GLN 407 lone 5 61 - 7 - 4.6/147=2, 4.4/92=2 QD ARG 46 - HA ARG 108 lone 4 89 - 5 - 8.3/147=2 QD ARG 46 - HA ARG 408 lone 4 89 - 5 - 8.3/147=2 HB2 PHE 47 - HA ALA 361 lone 3 75 - 5 - 4.4/92=2 HB2 PHE 47 - HA ALA 61 lone 3 75 - 4 - 4.4/92=2 HB2 PHE 50 - HA GLN 107 lone 3 54 - 6 - 4.4/71=2 HB2 PHE 50 - HA GLN 407 lone 3 54 - 6 - 4.4/71=2 QD ARG 103 - HA ARG 108 lone 3 65 - 4 - QD ARG 103 - HA ARG 408 lone 3 65 - 4 - QD ARG 103 - HA GLN 107 lone 2 33 - 5 - QD ARG 103 - HA GLN 407 lone 1 33 - 4 - QD ARG 46 - HA GLN 107 lone 1 48 - 3 - QD ARG 46 - HA GLN 407 lone 1 48 - 3 - QD ARG 46 - HA ALA 361 lone 1 60 - 2 - QD ARG 46 - HA ALA 61 lone 1 60 - 2 - QD ARG 103 - HA ALA 361 lone 1 42 - 2 - QD ARG 103 - HA ALA 61 lone 1 42 - 2 - Peak 1275 from c13no.peaks (1.71, 4.32, 55.46 ppm; 3.90 A): 2 out of 36 assignments used, quality = 1.00: * HB3 ARG 108 + HA ARG 108 OK 100 100 - 100 - 3.0=100 HB3 ARG 108 + HA ARG 408 OK 65 100 - 65 - 1286/3.4=9, 3.5/1273=7, 3.5/3635=7, 3647=7...(28) HB3 ARG 108 - HA GLN 107 OK 26 61 - 43 - 6.2=25, 2.5/3633=4, 1.8/3648=4, 3.5/3635=3...(10) HB2 ARG 78 - HA ARG 408 OK 22 99 - 22 - 1286/3.4=3, 1.8/1277=2, ~2782=2, 2826/2.9=2...(7) HB2 ARG 78 - HA ARG 108 OK 22 99 - 22 - 1286/3.4=3, 1.8/1277=2, ~2782=2, 2826/3.0=2...(7) HB3 ARG 108 - HA GLN 407 OK 21 61 - 35 - 1286/5.8=4, 3647=4, 2.5/3633=3, 3.5/3635=3...(16) HB2 ARG 78 - HA ALA 361 poor 9 72 - 12 - 2828/3.0=4, ~872=2, ~1605=2, ~2832=1 HB2 ARG 78 - HA ALA 61 poor 8 72 - 11 - 2828/3.0=4, ~872=2, ~1605=2, ~2832=1 HB3 LEU 87 - HA ARG 108 lone 5 83 - 6 - ~1246=2, ~3129=1 HB3 LEU 87 - HA ALA 361 lone 5 55 - 9 - ~1606=3, ~3101=2, ~1599=2, ~1598=2 HB3 LEU 87 - HA ARG 408 lone 5 83 - 6 - ~1246=2, ~3129=1 HB3 LEU 87 - HA ALA 61 lone 5 55 - 9 - ~1606=3, ~3101=2, ~1599=2, ~1598=2 HB3 ARG 108 - HA ALA 361 lone 5 75 - 6 - HB3 ARG 108 - HA ALA 61 lone 5 75 - 6 - HB2 ARG 78 - HA GLN 107 lone 3 58 - 5 - 1286/5.7=1, 2826/3.6=1 HB2 ARG 78 - HA GLN 407 lone 3 58 - 5 - 1286/5.8=1, 2826/3.6=1 QB GLN 91 - HA ALA 361 lone 2 46 - 5 - ~1861=1, ~1604=1 QB GLN 91 - HA ALA 61 lone 2 46 - 5 - HG LEU 89 - HA GLN 407 lone 2 41 - 4 - ~3199=1, ~3194=1 HG LEU 89 - HA GLN 107 lone 2 41 - 4 - ~3199=1, ~3194=1 HG LEU 89 - HA ALA 61 lone 1 51 - 3 - ~1598=1 HG LEU 89 - HA ALA 361 lone 1 51 - 3 - ~1598=1 QB GLN 91 - HA ARG 108 lone 1 71 - 2 - QB GLN 91 - HA ARG 408 lone 1 71 - 2 - HG LEU 89 - HA ARG 408 lone 1 78 - 1 - HG LEU 89 - HA ARG 108 lone 1 78 - 1 - HB3 LEU 87 - HA GLN 107 lone 1 44 - 2 - HB3 LEU 87 - HA GLN 407 lone 1 44 - 2 - QB GLN 91 - HA GLN 107 lone 0 36 - 1 - QB GLN 91 - HA GLN 407 lone 0 36 - 1 - ?HB3 LEU 73 - HA ARG 408 lone 0 33 - 0 - ?HB3 LEU 73 - HA ARG 108 lone 0 33 - 0 - ?HB3 LEU 73 - HA ALA 361 lone 0 20 - 0 - ?HB3 LEU 73 - HA ALA 61 lone 0 20 - 0 - ?HB3 LEU 73 - HA GLN 107 lone 0 16 - 0 - ?HB3 LEU 73 - HA GLN 407 lone 0 16 - 0 - Peak 1276 from c13no.peaks (1.76, 4.32, 55.46 ppm; 3.71 A): 2 out of 90 assignments used, quality = 1.00: * HB2 ARG 108 + HA ARG 108 OK 100 100 - 100 - 3.0=100 HB2 ARG 108 + HA ARG 408 OK 61 100 - 61 - 1.8/1275=7, 3.5/1273=6, 3.5/3635=6, 2.5/3633=6...(30) HG3 PRO 109 - HA ARG 108 OK 41 92 - 45 - 5.7=28, ~501=6, ~3706=4, ~1247=2...(11) HG3 PRO 109 - HA ARG 408 OK 35 92 - 39 - 3683/3.8=7, 3684/3.8=7, ~501=4, 3682/4.8=3...(18) HB2 LEU 62 - HA ALA 61 OK 32 69 - 46 - 6.4=20, 883/3.6=8, ~1596=5, ~1600=5...(12) HB2 LEU 62 - HA ALA 361 OK 27 69 - 39 - 883/3.6=6, ~1596=5, ~1600=4, ~1595=4...(18) HB2 ARG 108 - HA GLN 107 OK 24 61 - 40 - 6.2=21, 1.8/3647=4, 2.5/3633=4, 3.5/3635=3...(9) HG2 ARG 78 - HA ARG 408 OK 22 100 - 23 - 2816/3.0=2, 2815/3.4=2, 3.0/1275=2, 2829/2.9=2...(7) HG2 ARG 78 - HA ARG 108 OK 22 100 - 22 - 2816/3.0=2, 2815/3.4=2, 3.0/1275=2, 2829/3.0=1...(7) HB2 ARG 108 - HA GLN 407 OK 19 61 - 32 - 1.8/3647=3, 2.5/3633=3, 3648=3, 3.5/3635=3...(15) HG2 ARG 70 - HA ARG 408 OK 19 85 - 22 - 3.0/1273=2, 1193/3.8=2, 1.8/1277=2, 2575/3.4=2...(7) HG2 ARG 70 - HA ARG 108 OK 18 85 - 22 - 3.0/1273=2, 1193/3.8=2, 1.8/1277=2, 2575/3.4=2...(7) HG3 PRO 109 - HA GLN 407 OK 15 51 - 29 - ~529=5, ~3616=4, 3683/6.8=3, 3684/6.8=2...(10) HG3 PRO 109 - HA GLN 107 OK 13 51 - 26 - ~529=5, ~3616=5, ~3707=2, ~3708=2...(11) QB ARG 48 - HA ARG 408 OK 13 85 - 15 - 3.2/147=4, ~3658=1, 1993/2.9=1, ~3650=1 QB ARG 48 - HA ARG 108 OK 12 85 - 15 - 3.2/147=4, ~3658=1, 1993/3.0=1, ~3650=1 QE MET 83 - HA ARG 408 OK 12 97 - 12 - 1640/3.8=3, 1645/3.4=2 QE MET 83 - HA ARG 108 OK 12 97 - 12 - 1640/3.8=3, 1645/3.4=2 HB2 LEU 86 - HA ARG 108 lone 8 100 - 8 - HB2 LEU 86 - HA ARG 408 lone 8 100 - 8 - HG3 ARG 123 - HA ARG 408 lone 7 97 - 7 - HG3 ARG 123 - HA ARG 108 lone 7 97 - 7 - HB2 LEU 45 - HA ALA 361 lone 7 71 - 9 - 883/3.6=3, 151/6.4=1 HB2 LEU 45 - HA ALA 61 lone 7 71 - 9 - 883/3.6=3, 151/6.3=1 QB LEU 84 - HA ALA 361 lone 6 71 - 8 - 2939/6.4=1, ~1598=1, 2.3/3007=1, 883/3.6=1 QB LEU 84 - HA ALA 61 lone 6 71 - 8 - 2939/6.3=1, ~1598=1, 2.3/3007=1, 883/3.6=1 HG2 ARG 78 - HA ALA 361 lone 5 74 - 7 - ~2828=2, ~2832=1 HG2 ARG 78 - HA ALA 61 lone 5 74 - 7 - ~2828=2, ~2832=1 QB LEU 84 - HA ARG 108 lone 5 99 - 5 - QB LEU 84 - HA ARG 408 lone 5 99 - 5 - HB2 ARG 108 - HA ALA 361 lone 4 75 - 6 - HB2 ARG 108 - HA ALA 61 lone 4 75 - 6 - QD LYS 80 - HA ARG 408 lone 4 78 - 5 - 2879/5.7=1 QD LYS 80 - HA ARG 108 lone 4 78 - 5 - 2879/5.7=1 HG3 ARG 123 - HA ALA 361 lone 4 69 - 5 - HG3 ARG 123 - HA ALA 61 lone 3 69 - 5 - QE MET 83 - HA ALA 361 lone 3 70 - 5 - 1635/6.4=1 HG2 ARG 70 - HA GLN 107 lone 3 45 - 7 - HG2 ARG 70 - HA GLN 407 lone 3 45 - 7 - ~530=1 HB2 LEU 62 - HA ARG 408 lone 3 97 - 3 - HB2 LEU 62 - HA ARG 108 lone 3 97 - 3 - QE MET 83 - HA ALA 61 lone 3 70 - 4 - HG3 ARG 103 - HA ARG 108 lone 3 83 - 4 - HG3 ARG 103 - HA ARG 408 lone 3 83 - 4 - QE MET 83 - HA GLN 407 lone 3 56 - 5 - QE MET 83 - HA GLN 107 lone 3 56 - 5 - HG2 ARG 78 - HA GLN 107 lone 3 60 - 5 - 2829/3.6=1 HG2 ARG 78 - HA GLN 407 lone 3 60 - 5 - 2829/3.6=1 HB2 LEU 86 - HA ALA 61 lone 3 75 - 4 - HB2 LEU 86 - HA ALA 361 lone 3 75 - 4 - QB ARG 48 - HA GLN 407 lone 2 45 - 5 - 3.2/147=2, 1993/3.6=1 QB ARG 48 - HA GLN 107 lone 2 45 - 5 - 3.2/147=2, 1993/3.6=1 HG3 ARG 123 - HA GLN 407 lone 2 55 - 4 - HG3 ARG 123 - HA GLN 107 lone 2 55 - 4 - HG3 PRO 109 - HA ALA 361 lone 2 63 - 4 - HG3 PRO 109 - HA ALA 61 lone 2 63 - 4 - HB2 LEU 86 - HA GLN 107 lone 2 61 - 4 - HB2 LEU 86 - HA GLN 407 lone 2 61 - 3 - HB2 LEU 45 - HA ARG 108 lone 2 99 - 2 - HB2 LEU 45 - HA ARG 408 lone 2 99 - 2 - HG3 ARG 103 - HA GLN 107 lone 2 44 - 5 - ~530=1 QB LEU 84 - HA GLN 107 lone 2 58 - 3 - QB LEU 84 - HA GLN 407 lone 2 58 - 3 - HG3 ARG 103 - HA GLN 407 lone 2 44 - 4 - ~530=1 QB ARG 48 - HA ALA 61 lone 2 57 - 3 - QD LYS 80 - HA ALA 61 lone 2 51 - 3 - QD LYS 80 - HA ALA 361 lone 2 51 - 3 - QB ARG 48 - HA ALA 361 lone 2 57 - 3 - HB3 GLU 53 - HA ALA 361 lone 1 42 - 4 - ~1607=1 HB3 GLU 53 - HA ALA 61 lone 1 42 - 3 - ~1607=1 HG2 ARG 70 - HA ALA 361 lone 1 57 - 2 - HG2 ARG 70 - HA ALA 61 lone 1 57 - 2 - HG3 ARG 103 - HA ALA 361 lone 1 55 - 2 - HG3 ARG 103 - HA ALA 61 lone 1 55 - 2 - HB2 LEU 45 - HA GLN 107 lone 1 58 - 2 - HB2 LEU 45 - HA GLN 407 lone 1 58 - 2 - HB2 LEU 62 - HA GLN 407 lone 1 55 - 2 - HB2 LEU 62 - HA GLN 107 lone 1 55 - 2 - HB3 GLU 53 - HA ARG 408 lone 1 65 - 1 - HB3 GLU 53 - HA ARG 108 lone 1 65 - 1 - QD LYS 80 - HA GLN 407 lone 1 41 - 1 - QD LYS 80 - HA GLN 107 lone 1 41 - 1 - HB3 GLU 53 - HA GLN 107 lone 0 33 - 1 - HB3 GLU 53 - HA GLN 407 lone 0 33 - 1 - ?HB3 LEU 73 - HA ARG 408 lone 0 27 - 0 - ?HB3 LEU 73 - HA ARG 108 lone 0 27 - 0 - ?HB3 LEU 73 - HA ALA 361 lone 0 16 - 0 - ?HB3 LEU 73 - HA ALA 61 lone 0 16 - 0 - ?HB3 LEU 73 - HA GLN 107 lone 0 12 - 0 - ?HB3 LEU 73 - HA GLN 407 lone 0 12 - 0 - Peak 1277 from c13no.peaks (1.53, 4.32, 55.46 ppm; 3.55 A): 2 out of 54 assignments used, quality = 1.00: * QG ARG 108 + HA ARG 108 OK 100 100 - 100 - 3.4=100 QG ARG 108 + HA ARG 408 OK 63 100 - 64 - 1286/3.0=8, 3633=8, 2.5/1273=7, 2.5/3635=7...(27) QG ARG 108 - HA GLN 107 OK 24 61 - 39 - 5.7=24, 2.5/3635=3, 2.5/3647=3, 2.5/3636=3...(7) QG ARG 108 - HA GLN 407 OK 20 61 - 33 - 3633=4, 2.5/3635=3, 3649/3.6=3, 2.5/3636=3...(15) HB3 ARG 78 - HA ARG 408 OK 20 100 - 20 - 2782/3.0=2, 1.8/1275=2, ~1286=2, ~2820=1...(6) HG3 ARG 70 - HA ARG 408 OK 19 100 - 19 - 2589/3.8=2, 3.0/1273=2, 2579/3.0=1, 1.8/3648=1 HB3 ARG 78 - HA ARG 108 OK 19 100 - 19 - 2782/3.0=2, 1.8/1275=2, ~1286=1, ~2820=1...(6) HG3 ARG 70 - HA ARG 108 OK 19 100 - 19 - 2589/3.8=2, 3.0/1273=2, 1.8/3648=1, 2579/3.0=1 QB ALA 63 - HA ALA 61 OK 15 53 - 28 - 7.5=11, ~178=4, 1697/3.6=3, 3.6/3664=2...(8) QB ALA 63 - HA ALA 361 OK 11 53 - 21 - ~178=4, 1697/3.6=3, 3.6/3664=2, 6.2/3665=2...(9) HB3 ARG 78 - HA ALA 361 lone 7 75 - 9 - ~2828=2, ~872=2, ~1605=2 HB3 ARG 78 - HA ALA 61 lone 7 75 - 9 - ~2828=2, ~872=2, ~1605=2 QG ARG 108 - HA ALA 361 lone 4 75 - 5 - QG ARG 108 - HA ALA 61 lone 4 75 - 5 - HB2 LEU 96 - HA ALA 61 lone 4 62 - 6 - HB2 LEU 96 - HA ALA 361 lone 4 62 - 6 - HB2 LEU 96 - HA GLN 107 lone 3 49 - 7 - ~3619=3 HB2 LEU 96 - HA GLN 407 lone 3 49 - 6 - ~3619=3 HB2 ARG 44 - HA ALA 361 lone 3 44 - 7 - ~1597=1, ~1595=1, ~1602=1 HG3 ARG 70 - HA GLN 107 lone 3 61 - 5 - HB2 ARG 44 - HA ALA 61 lone 3 44 - 7 - ~1597=1, ~1595=1 HG3 ARG 70 - HA GLN 407 lone 3 61 - 5 - HB3 ARG 78 - HA GLN 107 lone 3 61 - 4 - 2824/3.6=1 HB3 ARG 78 - HA GLN 407 lone 2 61 - 4 - 2824/3.6=1 HB3 LEU 68 - HA ALA 361 lone 2 66 - 4 - QB ALA 63 - HA ARG 408 lone 2 81 - 3 - HB3 LEU 68 - HA ALA 61 lone 2 66 - 3 - QB ALA 63 - HA ARG 108 lone 2 81 - 3 - HB2 LEU 96 - HA ARG 108 lone 2 90 - 2 - HB2 LEU 96 - HA ARG 408 lone 2 90 - 2 - HG3 ARG 70 - HA ALA 361 lone 2 75 - 2 - HB3 LEU 68 - HA ARG 108 lone 2 95 - 2 - HG3 ARG 70 - HA ALA 61 lone 2 75 - 2 - HB3 LEU 68 - HA ARG 408 lone 2 95 - 2 - QB ALA 117 - HA ALA 61 lone 1 73 - 2 - QB ALA 117 - HA ALA 361 lone 1 73 - 2 - HB2 ARG 44 - HA ARG 108 lone 1 68 - 2 - HB2 ARG 44 - HA ARG 408 lone 1 68 - 2 - QB ALA 117 - HA ARG 408 lone 1 99 - 1 - QB ALA 117 - HA ARG 108 lone 1 99 - 1 - QB ALA 63 - HA GLN 407 lone 1 42 - 1 - QB ALA 63 - HA GLN 107 lone 1 42 - 1 - HB3 LEU 68 - HA GLN 107 lone 0 53 - 1 - HB3 LEU 68 - HA GLN 407 lone 0 53 - 1 - QB ALA 117 - HA GLN 107 lone 0 59 - 0 - QB ALA 117 - HA GLN 407 lone 0 59 - 0 - HB2 ARG 44 - HA GLN 107 lone 0 34 - 1 - HB2 ARG 44 - HA GLN 407 lone 0 34 - 1 - ?HB3 LEU 73 - HA ARG 408 lone 0 59 - 0 - ?HB3 LEU 73 - HA ARG 108 lone 0 59 - 0 - ?HB3 LEU 73 - HA ALA 361 lone 0 37 - 0 - ?HB3 LEU 73 - HA ALA 61 lone 0 37 - 0 - ?HB3 LEU 73 - HA GLN 107 lone 0 29 - 0 - ?HB3 LEU 73 - HA GLN 407 lone 0 29 - 0 - Peak 1285 from c13no.peaks (1.76, 1.53, 26.01 ppm; 3.27 A): 2 out of 30 assignments used, quality = 1.00: * HB2 ARG 108 + QG ARG 108 OK 100 100 - 100 - 2.5=100 HB2 ARG 108 + QG ARG 408 OK 60 100 - 60 - 1.8/1286=10, 3644/2.5=6, 3.5/3631=6, 3.5/3630=6...(27) HG2 ARG 78 - QG ARG 408 OK 23 100 - 24 - 2815=3, 3.0/1286=3, 2816/2.5=2, 3.0/2800=2...(7) HG2 ARG 78 - QG ARG 108 OK 23 100 - 23 - 2815=3, 3.0/1286=3, 2816/2.5=2, 3.0/2800=1...(7) HG3 PRO 109 - QG ARG 408 OK 20 92 - 22 - 3683/4.4=5, 3684/4.4=4, 5.7/3633=2, 6.5/1286=2...(9) HG2 ARG 70 - QG ARG 408 OK 20 85 - 23 - 2575=3, 3.0/3630=3, 3.0/2571=2, 2.5/217=2...(8) HG3 PRO 109 - QG ARG 108 OK 19 92 - 21 - 6.3=14, ~3668=2, ~3669=1, 1276/3.4=1 HG2 ARG 70 - QG ARG 108 OK 19 85 - 22 - 2575=3, 3.0/3630=2, 3.0/2571=2, 2.5/217=2...(8) QE MET 83 - QG ARG 408 OK 13 97 - 13 - 1645=4, 1640/4.4=2, 3.3/2946=1 QE MET 83 - QG ARG 108 OK 13 97 - 13 - 1645=3, 1640/4.4=2, 3.3/2946=1 QB ARG 48 - QG ARG 408 OK 11 85 - 13 - 3.2/3650=3, ~3655=1, ~147=1, ~3658=1 QB ARG 48 - QG ARG 108 OK 11 85 - 12 - 3.2/3650=3, ~3655=1, ~147=1, ~3658=1 HB2 LEU 86 - QG ARG 108 lone 6 100 - 6 - HB2 LEU 86 - QG ARG 408 lone 6 100 - 6 - QB LEU 84 - QG ARG 408 lone 5 99 - 6 - QB LEU 84 - QG ARG 108 lone 5 99 - 5 - QD LYS 80 - QG ARG 408 lone 4 78 - 6 - QD LYS 80 - QG ARG 108 lone 4 78 - 6 - HG3 ARG 123 - QG ARG 408 lone 4 97 - 4 - HG3 ARG 123 - QG ARG 108 lone 4 97 - 4 - HG3 ARG 103 - QG ARG 408 lone 2 83 - 3 - HG3 ARG 103 - QG ARG 108 lone 2 83 - 3 - HB2 LEU 62 - QG ARG 408 lone 2 97 - 2 - HB2 LEU 62 - QG ARG 108 lone 2 97 - 2 - HB2 LEU 45 - QG ARG 408 lone 2 99 - 2 - HB2 LEU 45 - QG ARG 108 lone 2 99 - 2 - HB3 GLU 53 - QG ARG 408 lone 1 65 - 1 - HB3 GLU 53 - QG ARG 108 lone 1 65 - 1 - ?HB3 LEU 73 - QG ARG 108 lone 0 27 - 0 - ?HB3 LEU 73 - QG ARG 408 lone 0 27 - 0 - Peak 1286 from c13no.peaks (1.71, 1.53, 26.01 ppm; 3.24 A): 2 out of 12 assignments used, quality = 1.00: * HB3 ARG 108 + QG ARG 108 OK 100 100 - 100 - 2.5=100 HB3 ARG 108 + QG ARG 408 OK 57 100 - 57 - 3642/2.5=7, 3641/2.5=7, 3.5/3631=6, 3.5/3630=6...(24) HB2 ARG 78 - QG ARG 408 OK 22 99 - 22 - 2820=3, 3.0/1201=2, 3.0/2815=2, 4.0/1026=2...(9) HB2 ARG 78 - QG ARG 108 OK 21 99 - 22 - 2820=3, 3.0/1201=2, 3.0/2815=2, 4.0/1026=2...(9) HB3 LEU 87 - QG ARG 108 lone 2 83 - 2 - HB3 LEU 87 - QG ARG 408 lone 2 83 - 2 - QB GLN 91 - QG ARG 108 lone 1 71 - 1 - QB GLN 91 - QG ARG 408 lone 1 71 - 1 - HG LEU 89 - QG ARG 408 lone 1 78 - 1 - HG LEU 89 - QG ARG 108 lone 1 78 - 1 - ?HB3 LEU 73 - QG ARG 408 lone 0 33 - 0 - ?HB3 LEU 73 - QG ARG 108 lone 0 33 - 0 - Peak 1287 from c13no.peaks (3.04, 3.04, 43.48 ppm; diagonal): 1 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): 1 out of 2 assignments used, quality = 1.00: * HD2 ARG 66 + HD2 ARG 66 OK 100 100 - 100 HD2 ARG 78 - HD2 ARG 78 OK 39 39 - 100 Peak 1289 from c13no.peaks (3.80, 3.04, 43.48 ppm; 5.19 A): 2 out of 44 assignments used, quality = 1.00: * HA ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 4.6=100 HA ARG 66 + HD3 ARG 366 OK 91 100 - 91 - 3.0/2439=15, 2.5/2428=14, 1292=13, 182/3.2=12...(29) HA LYS 80 - HD3 ARG 366 OK 33 97 - 33 - 285/1.8=4, 282/3.2=4, 2417/2.5=3, 3.0/2419=3...(14) HA LYS 80 - HD3 ARG 66 OK 31 97 - 32 - 285/1.8=4, 282/3.3=4, 2417/2.5=3, 3.0/2419=3...(14) HA LYS 80 - HD2 ARG 378 OK 25 66 - 38 - 729/3.0=4, 3.6/1044=4, ~2799=3, 2904/6.0=3...(17) HA LYS 80 - HD2 ARG 78 OK 21 66 - 32 - 3.6/1044=3, 729/3.0=3, ~2799=3, 6.4/2839=3...(16) HA LEU 62 - HD3 ARG 366 OK 16 85 - 19 - 5.4/2421=3, 2293/6.2=2, 2293/8.6=2, 7.9/2421=2...(8) HA GLU 113 - HD3 ARG 366 OK 15 100 - 15 - 3825/6.2=3, 185/3.2=2, 2417/2.5=2, 3823/6.2=2...(6) HA GLU 113 - HD3 ARG 66 OK 14 100 - 14 - 3825/6.0=3, 2417/2.5=2, 185/3.3=2, 3823/6.4=1...(6) HA LEU 62 - HD3 ARG 66 OK 14 85 - 17 - 5.4/2421=3, 2293/6.0=2, 2293/8.9=2, 2417/2.5=1...(8) HD3 PRO 58 - HD3 ARG 366 OK 11 92 - 12 - 1.8/2421=2, ~2418=2, ~2422=2, 2417/2.5=1 HA2 GLY 94 - HD3 ARG 366 OK 11 96 - 12 - ~437=2, 2417/2.5=1, 185/3.2=1, 1290/1.8=1 HD3 PRO 58 - HD3 ARG 66 OK 11 92 - 12 - ~2418=2, 1.8/2421=2, ~2422=2, 2417/2.5=1 HA2 GLY 94 - HD3 ARG 66 OK 11 96 - 11 - ~437=2, 2417/2.5=1, 185/3.3=1, 1290/1.8=1 HD3 PRO 112 - HD3 ARG 366 lone 10 99 - 10 - 3754/8.7=1, 2417/2.5=1, 185/3.2=1 HD3 PRO 112 - HD3 ARG 66 lone 9 99 - 9 - 3754/8.8=1, 2417/2.5=1, 185/3.3=1 HD2 PRO 97 - HD3 ARG 366 lone 8 87 - 9 - 3375/2.5=2, 185/3.2=1 HD2 PRO 97 - HD3 ARG 66 lone 7 87 - 9 - 3375/2.5=2, 185/3.3=1 HA ARG 66 - HD2 ARG 378 lone 6 71 - 9 - 2446/6.3=1, 2.5/2428=1 HA ARG 66 - HD2 ARG 78 lone 6 71 - 8 - 2446/6.4=1 HA VAL 104 - HD3 ARG 366 lone 5 100 - 4 - HA VAL 104 - HD3 ARG 66 lone 4 100 - 4 - HD2 PRO 97 - HD2 ARG 378 lone 3 55 - 6 - ~3382=3, 3.6/2813=1 HD2 PRO 97 - HD2 ARG 78 lone 3 55 - 6 - ~3382=3, 3.6/2813=1 HD3 PRO 58 - HD2 ARG 378 lone 3 60 - 4 - HD3 PRO 58 - HD2 ARG 78 lone 3 60 - 4 - HA GLU 113 - HD2 ARG 378 lone 2 71 - 3 - HA GLU 113 - HD2 ARG 78 lone 2 71 - 3 - HA VAL 104 - HD2 ARG 378 lone 2 70 - 3 - HA VAL 104 - HD2 ARG 78 lone 2 70 - 3 - HA3 GLY 110 - HD3 ARG 366 lone 2 85 - 2 - HA LEU 62 - HD2 ARG 378 lone 2 53 - 3 - HA LEU 62 - HD2 ARG 78 lone 2 53 - 3 - HA3 GLY 110 - HD3 ARG 66 lone 2 85 - 2 - HA3 GLY 110 - HD2 ARG 378 lone 2 53 - 3 - HA3 GLY 110 - HD2 ARG 78 lone 2 53 - 3 - HA2 GLY 94 - HD2 ARG 378 lone 1 63 - 2 - HA2 GLY 94 - HD2 ARG 78 lone 1 63 - 2 - HD2 PRO 126 - HD3 ARG 366 lone 1 78 - 1 - HD2 PRO 126 - HD3 ARG 66 lone 1 78 - 1 - HD3 PRO 112 - HD2 ARG 378 lone 1 69 - 1 - HD3 PRO 112 - HD2 ARG 78 lone 1 69 - 1 - HD2 PRO 126 - HD2 ARG 378 lone 1 48 - 1 - HD2 PRO 126 - HD2 ARG 78 lone 1 48 - 1 - Peak 1290 from c13no.peaks (3.80, 3.09, 43.48 ppm; 5.27 A): 2 out of 44 assignments used, quality = 1.00: * HA ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 4.6=100 HA ARG 66 + HD2 ARG 366 OK 91 100 - 91 - 2.5/188=13, 3.0/940=13, 182/3.2=12, ~2439=12...(31) HA LYS 80 - HD2 ARG 366 OK 41 97 - 42 - 285=5, 282/3.2=4, 3.0/290=3, 3.0/2857=3...(17) HA LYS 80 - HD2 ARG 66 OK 40 97 - 41 - 285=4, 282/3.3=4, 3.0/290=3, 3.0/2857=3...(17) HA LYS 80 - HD2 ARG 378 OK 32 63 - 50 - 285=5, 2.9/1039=5, 729/3.0=4, 3.0/2857=4...(23) HA LYS 80 - HD2 ARG 78 OK 28 63 - 44 - 285=4, 2.9/1039=4, 3.0/2857=3, 729/3.0=3...(21) HA LEU 62 - HD2 ARG 366 OK 21 85 - 25 - 5.4/2422=3, 4.0/2268=3, 4.0/2277=3, 2293/6.2=2...(10) HA LEU 62 - HD2 ARG 66 OK 20 85 - 24 - 5.4/2422=3, 4.0/2268=3, 4.0/2277=3, 2293/6.0=2...(10) HA GLU 113 - HD2 ARG 366 OK 19 100 - 19 - 3825/6.2=3, 185/3.2=2, 2417/2.5=2, 3823/6.2=2 HA GLU 113 - HD2 ARG 66 OK 18 100 - 18 - 3825/6.0=3, 2417/2.5=2, 185/3.3=2, 3823/6.4=2 HA2 GLY 94 - HD2 ARG 366 OK 17 96 - 17 - 3.0/437=2, 5.9/444=2, 2417/2.5=1, 185/3.2=1...(6) HA2 GLY 94 - HD2 ARG 66 OK 16 96 - 17 - 3.0/437=2, 5.9/444=2, 2417/2.5=1, 185/3.3=1 HD3 PRO 58 - HD2 ARG 366 OK 12 92 - 13 - ~2418=2, 1.8/2422=2, ~2421=2, 2417/2.5=1...(6) HD3 PRO 58 - HD2 ARG 66 OK 12 92 - 13 - ~2418=2, 1.8/2422=2, ~2421=2, 2417/2.5=1 HD3 PRO 112 - HD2 ARG 366 OK 10 99 - 10 - 3754/8.7=1, 2417/2.5=1, 185/3.2=1 HD3 PRO 112 - HD2 ARG 66 poor 10 99 - 10 - 3754/8.8=1, 2417/2.5=1, 185/3.3=1 HD2 PRO 97 - HD2 ARG 366 lone 9 87 - 10 - 3375/2.5=2, 185/3.2=1 HD2 PRO 97 - HD2 ARG 66 lone 8 87 - 10 - 3375/2.5=2, 185/3.3=1 HA ARG 66 - HD2 ARG 378 lone 6 68 - 8 - 2446/6.3=1 HA ARG 66 - HD2 ARG 78 lone 5 68 - 8 - 2446/6.4=1 HA VAL 104 - HD2 ARG 366 lone 5 100 - 5 - HA VAL 104 - HD2 ARG 66 lone 5 100 - 5 - HD2 PRO 97 - HD2 ARG 378 lone 3 53 - 6 - ~3382=3, 3.6/2813=1 HD2 PRO 97 - HD2 ARG 78 lone 3 53 - 6 - ~3382=3 HD3 PRO 58 - HD2 ARG 378 lone 3 57 - 4 - HA GLU 113 - HD2 ARG 378 lone 3 68 - 4 - HD3 PRO 58 - HD2 ARG 78 lone 3 57 - 4 - HA GLU 113 - HD2 ARG 78 lone 2 68 - 4 - HA LEU 62 - HD2 ARG 378 lone 2 51 - 4 - HA LEU 62 - HD2 ARG 78 lone 2 51 - 4 - HA VAL 104 - HD2 ARG 378 lone 2 68 - 3 - HA VAL 104 - HD2 ARG 78 lone 2 68 - 3 - HA3 GLY 110 - HD2 ARG 366 lone 2 85 - 2 - HA3 GLY 110 - HD2 ARG 66 lone 2 85 - 2 - HA2 GLY 94 - HD2 ARG 378 lone 2 61 - 3 - HA2 GLY 94 - HD2 ARG 78 lone 2 61 - 3 - HA3 GLY 110 - HD2 ARG 378 lone 2 51 - 3 - HA3 GLY 110 - HD2 ARG 78 lone 2 51 - 3 - HD2 PRO 126 - HD2 ARG 366 lone 1 78 - 1 - HD2 PRO 126 - HD2 ARG 66 lone 1 78 - 1 - HD3 PRO 112 - HD2 ARG 378 lone 1 66 - 1 - HD3 PRO 112 - HD2 ARG 78 lone 1 66 - 1 - HD2 PRO 126 - HD2 ARG 378 lone 1 46 - 2 - HD2 PRO 126 - HD2 ARG 78 lone 1 46 - 2 - Peak 1292 from c13no.peaks (3.04, 3.80, 60.81 ppm; 5.03 A): 2 out of 16 assignments used, quality = 1.00: * HD3 ARG 66 + HA ARG 66 OK 100 100 - 100 - 4.6=100 HD3 ARG 66 + HA ARG 366 OK 89 100 - 89 - 2439/3.0=15, 2428/2.5=14, 3.3/182=11, 2.5/183=11...(29) HB3 PHE 47 - HA ARG 366 OK 32 100 - 32 - ~307=7, 2.4/103=5, 2415/3.3=4, 2428/2.5=4...(10) HB3 PHE 47 - HA ARG 66 OK 31 100 - 32 - ~307=7, 2.4/103=5, 2415/3.3=4, ~1974=4...(10) HB3 PHE 92 - HA ARG 366 OK 24 95 - 25 - 3233/6.3=3, 2428/2.5=3, 1.8/184=3, 2415/3.3=3...(11) HB3 PHE 92 - HA ARG 66 OK 23 95 - 24 - 3233/6.3=3, 2428/2.5=3, 1.8/184=3, 2415/3.3=3...(11) HD3 ARG 66 - HA GLU 413 poor 8 58 - 13 - 2.5/2417=2, 3.3/185=2, 1289=1, 6.0/211=1 HD3 ARG 66 - HA GLU 113 poor 7 58 - 13 - 2.5/2417=2, 3.3/185=2, 1289=1, 6.0/211=1 HD2 ARG 78 - HA ARG 366 lone 6 71 - 8 - 6.4/2446=1 HD2 ARG 78 - HA ARG 66 lone 5 71 - 7 - 6.4/2446=1 HB3 PHE 92 - HA GLU 413 lone 4 50 - 7 - HB3 PHE 92 - HA GLU 113 lone 4 50 - 7 - HB3 PHE 47 - HA GLU 413 lone 2 57 - 4 - 2.4/103=1 HB3 PHE 47 - HA GLU 113 lone 2 57 - 4 - 2.4/103=1 HD2 ARG 78 - HA GLU 413 lone 1 34 - 2 - HD2 ARG 78 - HA GLU 113 lone 1 34 - 2 - 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): 2 out of 12 assignments used, quality = 1.00: * HG3 GLU 41 + HA GLU 41 OK 100 100 - 100 - 4.0=100 HG3 GLU 41 + HA GLU 341 OK 63 100 - 64 - 1572=14, 735/3.0=10, 3.0/23=10, 1.8/1573=10...(16) HG2 PRO 98 - HA GLU 341 lone 5 99 - 5 - 735/3.0=1 HG2 PRO 98 - HA GLU 41 lone 5 99 - 5 - HG3 PRO 58 - HA GLU 341 lone 3 100 - 3 - HG3 PRO 58 - HA GLU 41 lone 3 100 - 3 - HG3 GLU 81 - HA GLU 341 lone 2 68 - 2 - HG3 GLU 81 - HA GLU 41 lone 2 68 - 2 - HB2 MET 83 - HA GLU 341 lone 1 68 - 2 - HB2 MET 83 - HA GLU 41 lone 1 68 - 2 - HB VAL 77 - HA GLU 341 lone 1 100 - 1 - HB VAL 77 - HA GLU 41 lone 1 100 - 1 - 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): 2 out of 24 assignments used, quality = 0.95: * HG3 GLN 59 + HA GLN 59 OK 85 100 - 85 - 4.0=71, 1.8/129=16, 2220/3.6=8, 2219/2.9=7...(14) HG3 GLN 59 + HA GLN 359 OK 66 100 - 66 - 1.8/129=12, 2200/2.5=11, 2203=11, 2.5/130=7...(24) HG2 GLU 113 - HA GLN 359 lone 8 90 - 9 - ~836=2 HG2 GLU 113 - HA GLN 59 lone 8 90 - 9 - ~836=2 QB GLU 90 - HA GLN 59 lone 6 78 - 8 - 3.3/2216=2 QB GLU 90 - HA GLN 359 lone 6 78 - 8 - 3.3/2216=2 QG GLN 107 - HA GLN 59 lone 4 97 - 5 - 2.3/503=1 QG GLN 107 - HA GLN 359 lone 4 97 - 5 - 2.3/503=1 QG GLN 82 - HA GLN 359 lone 3 100 - 3 - QG GLN 82 - HA GLN 59 lone 3 100 - 3 - HG3 GLN 71 - HA GLN 59 lone 2 100 - 2 - HG3 GLN 71 - HA GLN 359 lone 2 100 - 2 - HG3 GLN 59 - HA ARG 346 lone 1 58 - 2 - HG3 GLN 59 - HA ARG 46 lone 1 58 - 2 - HG2 GLU 113 - HA ARG 46 lone 1 47 - 2 - HG2 GLU 113 - HA ARG 346 lone 1 47 - 2 - QB GLU 90 - HA ARG 346 lone 1 39 - 2 - QB GLU 90 - HA ARG 46 lone 1 39 - 2 - HG3 GLN 71 - HA ARG 346 lone 1 58 - 1 - HG3 GLN 71 - HA ARG 46 lone 1 58 - 1 - QG GLN 82 - HA ARG 346 lone 1 57 - 1 - QG GLN 82 - HA ARG 46 lone 1 57 - 1 - QG GLN 107 - HA ARG 346 lone 1 53 - 1 - QG GLN 107 - HA ARG 46 lone 0 53 - 1 - Peak 1317 from c13no.peaks (2.50, 2.50, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 59 + HG2 GLN 59 OK 100 100 - 100 Peak 1318 from c13no.peaks (2.45, 2.45, 34.10 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 59 + HG3 GLN 59 OK 100 100 - 100 Peak 1322 from c13no.peaks (2.00, 2.00, 29.34 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HB3 GLU 60 + HB3 GLU 60 OK 100 100 - 100 HB2 GLU 81 + HB2 GLU 81 OK 94 94 - 100 Peak 1323 from c13no.peaks (2.00, 4.22, 59.32 ppm; 3.01 A): 1 out of 56 assignments used, quality = 1.00: * HB3 GLU 60 + HA GLU 60 OK 100 100 - 100 - 3.0=100 HB3 GLU 60 - HA GLU 360 OK 35 100 - 35 - 2228=6, 2251/3.0=5, 3.0/2227=3, 3.0/1324=3...(14) HB3 GLU 60 - HA GLU 367 lone 8 91 - 9 - 2228=1 HB3 GLU 60 - HA GLU 67 lone 8 91 - 9 - 2228=1 QB ARG 70 - HA GLU 367 poor 8 57 - 15 - 3.3/2593=2, 4.0/2481=2, 3.3/2591=2, 2.5/2596=2 QB ARG 70 - HA GLU 67 poor 8 57 - 14 - 4.0/2481=2, 3.3/2593=2, 3.3/2591=2, 2.5/2596=2 HG LEU 93 - HA GLU 360 lone 5 99 - 5 - ~3301=1, ~3295=1 HG LEU 93 - HA GLU 60 lone 5 99 - 5 - ~3301=1 QB ARG 70 - HA GLU 360 lone 4 68 - 6 - QB ARG 70 - HA GLU 60 lone 4 68 - 5 - QB GLU 76 - HA GLU 360 lone 3 93 - 4 - QB GLU 76 - HA GLU 60 lone 3 93 - 3 - HB3 PRO 98 - HA GLU 360 lone 3 90 - 3 - HB3 PRO 98 - HA GLU 60 lone 3 90 - 3 - QB GLU 54 - HA GLU 360 lone 3 95 - 3 - QB GLU 54 - HA GLU 60 lone 3 95 - 3 - QB GLU 76 - HA GLU 367 lone 2 81 - 2 - QB GLU 76 - HA GLU 67 lone 2 81 - 2 - QG PRO 75 - HA GLU 360 lone 2 87 - 2 - QG PRO 75 - HA GLU 60 lone 2 87 - 2 - HB3 PRO 98 - HA GLU 367 lone 2 78 - 2 - HB2 ARG 103 - HA GLU 367 lone 2 87 - 2 - HB3 PRO 98 - HA GLU 67 lone 2 78 - 2 - HB2 GLU 113 - HA GLU 367 lone 2 84 - 2 - HB2 ARG 103 - HA GLU 67 lone 2 87 - 2 - HB2 GLU 113 - HA GLU 67 lone 1 84 - 2 - HB2 GLU 113 - HA GLU 360 lone 1 96 - 1 - HB2 GLU 113 - HA GLU 60 lone 1 96 - 1 - HB2 ARG 103 - HA GLU 360 lone 1 98 - 1 - HB2 ARG 103 - HA GLU 60 lone 1 98 - 1 - QG PRO 75 - HA GLU 367 lone 1 74 - 2 - QG PRO 75 - HA GLU 67 lone 1 74 - 2 - HB2 PRO 109 - HA GLU 360 lone 1 93 - 1 - HB2 PRO 109 - HA GLU 60 lone 1 93 - 1 - HB2 GLU 81 - HA GLU 360 lone 1 98 - 1 - QB GLN 82 - HA GLU 360 lone 1 99 - 1 - QB GLN 82 - HA GLU 60 lone 1 99 - 1 - HB2 GLU 81 - HA GLU 60 lone 1 98 - 1 - HB2 PRO 109 - HA GLU 367 lone 1 81 - 1 - HB2 PRO 109 - HA GLU 67 lone 1 81 - 1 - HG LEU 93 - HA GLU 367 lone 1 88 - 1 - HG LEU 93 - HA GLU 67 lone 1 88 - 1 - HB3 PRO 126 - HA GLU 360 lone 1 76 - 1 - HB3 PRO 126 - HA GLU 60 lone 1 76 - 1 - HB3 PRO 97 - HA GLU 367 lone 1 47 - 2 - HB3 PRO 97 - HA GLU 67 lone 1 47 - 2 - HB2 GLU 81 - HA GLU 67 lone 1 87 - 1 - HB2 GLU 81 - HA GLU 367 lone 1 87 - 1 - HB3 PRO 97 - HA GLU 360 lone 1 57 - 1 - HB3 PRO 97 - HA GLU 60 lone 1 57 - 1 - QB GLU 54 - HA GLU 367 lone 1 82 - 1 - QB GLU 54 - HA GLU 67 lone 1 82 - 1 - QB GLN 82 - HA GLU 367 lone 0 89 - 0 - QB GLN 82 - HA GLU 67 lone 0 89 - 0 - HB3 PRO 126 - HA GLU 367 lone 0 64 - 0 - HB3 PRO 126 - HA GLU 67 lone 0 64 - 0 - Peak 1324 from c13no.peaks (2.35, 4.22, 59.32 ppm; 3.32 A): 4 out of 20 assignments used, quality = 0.94: * HG3 GLU 60 + HA GLU 60 OK 73 100 - 73 - 4.2=50, 1.8/2227=11, 3.0/136=7, ~138=7...(15) HG2 GLU 67 + HA GLU 67 OK 49 70 - 70 - 4.0=58, 2472/3.0=7, 1.8/191=6, ~2468=5...(10) HG3 GLU 60 + HA GLU 360 OK 37 100 - 37 - 2226=7, 1.8/2227=6, 3.0/1323=4, 2239/3.0=4...(14) HG2 GLU 67 + HA GLU 367 OK 28 70 - 40 - 2472/3.0=6, 1.8/1364=5, 1363=5, 1361/2.5=4...(17) HG3 GLU 60 - HA GLU 367 lone 9 91 - 9 - 2226=1, 1.8/2227=1 HG3 GLU 60 - HA GLU 67 lone 8 91 - 9 - 2226=1, 1.8/2227=1 HG2 GLU 67 - HA GLU 360 lone 6 83 - 8 - 1.8/1364=1, 1363=1 HG2 GLU 67 - HA GLU 60 lone 6 83 - 7 - 1.8/1364=1, 1363=1 HG2 GLN 101 - HA GLU 367 lone 2 70 - 3 - HG2 GLN 101 - HA GLU 67 lone 2 70 - 3 - HB2 LEU 87 - HA GLU 367 lone 2 54 - 3 - HB2 LEU 87 - HA GLU 67 lone 2 54 - 3 - QG GLU 99 - HA GLU 367 lone 2 78 - 2 - QG GLU 99 - HA GLU 67 lone 2 78 - 2 - HG2 GLN 101 - HA GLU 360 lone 1 83 - 2 - HG2 GLN 101 - HA GLU 60 lone 1 83 - 2 - QG GLU 99 - HA GLU 360 lone 1 90 - 1 - QG GLU 99 - HA GLU 60 lone 1 90 - 1 - HB2 LEU 87 - HA GLU 360 lone 1 65 - 1 - HB2 LEU 87 - HA GLU 60 lone 1 65 - 1 - Peak 1328 from c13no.peaks (2.41, 2.41, 36.69 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 60 + HG2 GLU 60 OK 100 100 - 100 Peak 1329 from c13no.peaks (2.35, 2.35, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 60 + HG3 GLU 60 OK 100 100 - 100 QG GLU 99 + QG GLU 99 OK 77 77 - 100 Peak 1332 from c13no.peaks (2.73, 2.73, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 Peak 1333 from c13no.peaks (2.48, 2.48, 34.43 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLN 64 + HG3 GLN 64 OK 100 100 - 100 Peak 1336 from c13no.peaks (4.12, 2.48, 34.43 ppm; 3.39 A): 2 out of 16 assignments used, quality = 0.96: * HA GLN 64 + HG3 GLN 64 OK 86 100 - 86 - 3.9=67, 3.0/2334=13, 3.0/2335=11, 159/1.8=11...(16) HA GLN 64 + HG3 GLN 364 OK 74 100 - 74 - 1339=16, 159/1.8=9, 3.0/2334=9, 3.0/2335=8...(28) HA ALA 63 - HG3 GLN 64 OK 39 85 - 47 - 6.8=12, 3.6/908=6, 5.4/1339=4, ~2326=4...(14) HA ALA 63 - HG3 GLN 364 OK 38 85 - 45 - 3.6/908=6, ~2326=5, ~2321=4, 1337/1.8=4...(20) HD2 PRO 112 - HG3 GLN 364 lone 6 95 - 6 - HD2 PRO 112 - HG3 GLN 64 lone 5 95 - 6 - HA ARG 74 - HG3 GLN 364 lone 5 96 - 6 - HA ARG 74 - HG3 GLN 64 lone 5 96 - 5 - HD2 PRO 58 - HG3 GLN 364 lone 4 60 - 7 - 4.8/3628=2 HA TYR 52 - HG3 GLN 364 lone 4 85 - 5 - HD2 PRO 58 - HG3 GLN 64 lone 4 60 - 7 - 4.8/3628=2 HA PHE 50 - HG3 GLN 364 lone 4 81 - 5 - HA TYR 52 - HG3 GLN 64 lone 4 85 - 5 - HA PHE 50 - HG3 GLN 64 lone 4 81 - 5 - HA ALA 102 - HG3 GLN 364 lone 4 96 - 4 - HA ALA 102 - HG3 GLN 64 lone 3 96 - 3 - Peak 1337 from c13no.peaks (4.12, 2.73, 34.43 ppm; 3.62 A): 2 out of 16 assignments used, quality = 0.99: * HA GLN 64 + HG2 GLN 64 OK 94 100 - 94 - 3.9=82, 1339/1.8=15, 2.9/907=10, 1340/3.0=10...(19) HA GLN 64 + HG2 GLN 364 OK 79 100 - 79 - 159=14, 1339/1.8=13, 2.9/907=9, 3.9/2333=8...(29) HA ALA 63 - HG2 GLN 64 OK 42 85 - 50 - 6.8=15, 3.6/907=8, 2.1/2326=7, 1336/1.8=5...(13) HA ALA 63 - HG2 GLN 364 OK 41 85 - 48 - 3.6/907=8, 2.1/2326=8, 1336/1.8=5, 2.9/895=5...(20) HA ARG 74 - HG2 GLN 364 lone 9 96 - 10 - 6.4/2327=4 HA ARG 74 - HG2 GLN 64 lone 9 96 - 9 - 6.4/2327=3 HD2 PRO 112 - HG2 GLN 364 lone 6 95 - 7 - HD2 PRO 112 - HG2 GLN 64 lone 6 95 - 6 - HA TYR 52 - HG2 GLN 364 lone 5 85 - 6 - HA TYR 52 - HG2 GLN 64 lone 5 85 - 6 - HA PHE 50 - HG2 GLN 364 lone 5 81 - 6 - HA PHE 50 - HG2 GLN 64 lone 4 81 - 6 - HA ALA 102 - HG2 GLN 364 lone 4 96 - 4 - HA ALA 102 - HG2 GLN 64 lone 4 96 - 4 - HD2 PRO 58 - HG2 GLN 364 lone 3 60 - 5 - HD2 PRO 58 - HG2 GLN 64 lone 3 60 - 5 - Peak 1338 from c13no.peaks (2.28, 2.28, 29.07 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HB2 GLN 64 + HB2 GLN 64 OK 100 100 - 100 Peak 1339 from c13no.peaks (2.48, 4.12, 59.24 ppm; 3.35 A): 2 out of 20 assignments used, quality = 0.96: * HG3 GLN 64 + HA GLN 64 OK 85 100 - 85 - 3.9=65, 2334/3.0=12, 2335/3.0=11, 1.8/159=11...(15) HG3 GLN 64 + HA GLN 364 OK 73 100 - 73 - 1336=12, 1.8/159=9, 2334/3.0=9, 2333/3.6=8...(28) HG2 GLU 113 - HA GLN 364 OK 10 89 - 12 - 3841/5.0=2, 908/2.9=1, 3832/8.5=1, 2324/3.0=1 QB GLU 90 - HA GLN 364 OK 10 97 - 11 - 2324/3.0=1, 376/3.0=1, 908/2.9=1 QB GLU 90 - HA GLN 64 lone 10 97 - 10 - 2324/3.0=1, 376/3.0=1, 908/2.9=1 HG2 GLU 113 - HA GLN 64 lone 8 89 - 9 - 3841/4.9=2, 908/2.9=1 HG2 GLN 59 - HA GLN 364 lone 6 83 - 8 - ~2214=1 HG2 GLN 59 - HA GLN 64 lone 6 83 - 7 - ~2214=1 HG3 GLN 64 - HA TYR 352 lone 3 71 - 5 - HG3 GLN 64 - HA TYR 52 lone 3 71 - 5 - HG2 GLN 59 - HA TYR 352 lone 2 51 - 4 - HG2 GLN 59 - HA TYR 52 lone 2 51 - 4 - HB3 CYS 69 - HA GLN 64 lone 1 68 - 2 - HB3 CYS 69 - HA GLN 364 lone 1 68 - 2 - HG2 GLU 113 - HA TYR 52 lone 1 56 - 1 - HG2 GLU 113 - HA TYR 352 lone 1 56 - 1 - QB GLU 90 - HA TYR 52 lone 0 64 - 1 - QB GLU 90 - HA TYR 352 lone 0 64 - 1 - HB3 CYS 69 - HA TYR 352 lone 0 41 - 1 - HB3 CYS 69 - HA TYR 52 lone 0 41 - 1 - Peak 1340 from c13no.peaks (2.14, 4.12, 59.24 ppm; 2.85 A): 2 out of 44 assignments used, quality = 0.96: * HB3 GLN 64 + HA GLN 64 OK 91 100 - 91 - 3.0=86, 3.0/1339=7, 3.0/159=6, 910/2.9=5...(15) HB3 GLN 64 + HA GLN 364 OK 57 100 - 58 - 3.0/1339=6, 2331=5, 1.8/158=5, 3.0/159=5...(31) QG GLU 53 - HA TYR 52 OK 18 63 - 29 - 6.2=10, 801/3.6=5, 2088/3.7=5, 2087/5.7=2...(9) QG GLU 53 - HA TYR 352 OK 17 63 - 27 - 2088/3.7=5, 801/3.6=4, 2084=3, 2087/5.7=2...(10) QB GLU 67 - HA GLN 364 OK 17 85 - 20 - 2.5/2454=3, 3.4/214=2, 2.5/2453=2, 2466=2...(6) QB GLU 67 - HA GLN 64 OK 16 85 - 19 - 2.5/2454=3, 951/9.0=3, 2.5/2453=2, 2466=2...(6) QB GLN 71 - HA GLN 364 OK 12 100 - 13 - 2323/3.0=1, 2331=1, 2.5/159=1, 1345/3.6=1 QB GLN 71 - HA GLN 64 OK 12 100 - 12 - 2323/3.0=1, 2331=1, 2.5/159=1 HB2 GLU 60 - HA GLN 364 lone 8 92 - 9 - 910/2.9=1 HB2 GLU 60 - HA GLN 64 lone 8 92 - 8 - 910/2.9=1 QG GLU 90 - HA GLN 364 lone 7 100 - 7 - 2.1/1339=1 QG GLU 90 - HA GLN 64 lone 6 100 - 6 - 2.1/1339=1 HB2 LEU 68 - HA GLN 364 lone 6 78 - 8 - QG GLU 53 - HA GLN 364 lone 6 96 - 6 - HB2 LEU 68 - HA GLN 64 lone 6 78 - 7 - QG GLU 53 - HA GLN 64 lone 5 96 - 6 - HB3 GLN 64 - HA TYR 352 lone 4 71 - 6 - HB3 GLN 64 - HA TYR 52 lone 4 71 - 6 - HB2 LEU 118 - HA GLN 364 lone 3 83 - 4 - HB2 LEU 118 - HA GLN 64 lone 3 83 - 3 - HG3 MET 83 - HA GLN 364 lone 2 98 - 2 - HG3 MET 83 - HA GLN 64 lone 2 98 - 2 - QB GLU 67 - HA TYR 352 lone 2 53 - 3 - QB GLU 67 - HA TYR 52 lone 2 53 - 3 - QB GLU 114 - HA GLN 364 lone 2 65 - 2 - QB GLU 114 - HA GLN 64 lone 2 65 - 2 - QB GLN 71 - HA TYR 352 lone 1 71 - 2 - QB GLN 71 - HA TYR 52 lone 1 71 - 2 - QB GLU 85 - HA GLN 64 lone 1 87 - 1 - QB GLU 85 - HA GLN 364 lone 1 87 - 1 - HB2 LEU 68 - HA TYR 352 lone 1 48 - 2 - HB2 LEU 68 - HA TYR 52 lone 1 48 - 2 - HB2 GLU 60 - HA TYR 352 lone 1 59 - 1 - HB2 GLU 60 - HA TYR 52 lone 1 59 - 1 - QB GLU 114 - HA TYR 352 lone 1 39 - 2 - QB GLU 114 - HA TYR 52 lone 1 39 - 2 - QG GLU 90 - HA TYR 352 lone 1 71 - 1 - QG GLU 90 - HA TYR 52 lone 1 71 - 1 - HG3 MET 83 - HA TYR 352 lone 0 66 - 1 - HG3 MET 83 - HA TYR 52 lone 0 66 - 1 - HB2 LEU 118 - HA TYR 352 lone 0 51 - 1 - HB2 LEU 118 - HA TYR 52 lone 0 51 - 1 - QB GLU 85 - HA TYR 352 lone 0 55 - 0 - QB GLU 85 - HA TYR 52 lone 0 55 - 0 - Peak 1344 from c13no.peaks (2.28, 2.73, 34.43 ppm; 3.18 A): 2 out of 30 assignments used, quality = 1.00: * HB2 GLN 64 + HG2 GLN 64 OK 100 100 - 100 - 3.0=100 HB2 GLN 64 + HG2 GLN 364 OK 73 100 - 73 - 2334/1.8=11, 3.0/2333=9, 162=9, 1.8/1345=8...(30) HG2 PRO 97 - HG2 GLN 364 OK 13 100 - 13 - 3430/3.5=7, 2334/1.8=2 HG2 PRO 97 - HG2 GLN 64 OK 12 100 - 12 - 3430/3.5=6, 2334/1.8=1 HG2 PRO 40 - HG2 GLN 364 poor 10 90 - 11 - 1565/3.5=3, 1536=1, 2334/1.8=1 HG2 PRO 40 - HG2 GLN 64 poor 9 90 - 10 - 1565/3.5=3, 1536=1, 2334/1.8=1 HG3 GLU 67 - HG2 GLN 364 poor 9 60 - 15 - 1.8/2455=3, 2.5/1345=2, 2453/3.6=1, 2452=1 HG3 GLU 67 - HG2 GLN 64 poor 8 60 - 14 - 1.8/2455=3, 2.5/1345=1, 2453/3.9=1, 2452=1 HG2 PRO 58 - HG2 GLN 364 lone 6 78 - 7 - 1565/3.5=3 HG2 PRO 58 - HG2 GLN 64 lone 6 78 - 7 - 1565/3.5=3 HB2 LEU 89 - HG2 GLN 364 lone 5 89 - 6 - HB2 LEU 89 - HG2 GLN 64 lone 4 89 - 5 - HB VAL 119 - HG2 GLN 364 lone 3 95 - 4 - HB VAL 119 - HG2 GLN 64 lone 3 95 - 3 - QB GLN 107 - HG2 GLN 364 lone 2 90 - 2 - QB GLN 107 - HG2 GLN 64 lone 2 90 - 2 - QG GLU 54 - HG2 GLN 364 lone 2 85 - 2 - HB2 PRO 38 - HG2 GLN 364 lone 1 90 - 2 - QG GLU 54 - HG2 GLN 64 lone 1 85 - 2 - HG3 GLU 114 - HG2 GLN 364 lone 1 95 - 1 - HB2 PRO 38 - HG2 GLN 64 lone 1 90 - 1 - HG3 GLU 114 - HG2 GLN 64 lone 1 95 - 1 - HG3 GLU 76 - HG2 GLN 364 lone 1 100 - 1 - HG3 GLU 76 - HG2 GLN 64 lone 1 100 - 1 - HG3 GLU 85 - HG2 GLN 364 lone 1 73 - 1 - HG3 GLU 85 - HG2 GLN 64 lone 1 73 - 1 - QG GLU 125 - HG2 GLN 364 lone 0 81 - 0 - QG GLU 125 - HG2 GLN 64 lone 0 81 - 0 - HB2 PRO 126 - HG2 GLN 364 lone 0 60 - 0 - HB2 PRO 126 - HG2 GLN 64 lone 0 60 - 0 - Peak 1345 from c13no.peaks (2.14, 2.73, 34.43 ppm; 3.08 A): 2 out of 22 assignments used, quality = 1.00: * HB3 GLN 64 + HG2 GLN 64 OK 100 100 - 100 - 3.0=100 HB3 GLN 64 + HG2 GLN 364 OK 70 100 - 70 - 2335/1.8=9, 1.8/1344=9, 3.0/2333=9, ~2334=6...(30) QB GLN 71 - HG2 GLN 364 OK 23 100 - 23 - 2335/1.8=2, 2.5/2613=2, 224=2, 4.0/2338=2...(10) QB GLN 71 - HG2 GLN 64 OK 21 100 - 21 - 2335/1.8=2, 2.5/2613=2, 224=2, 4.0/2338=2...(10) QB GLU 67 - HG2 GLN 364 OK 17 85 - 20 - 2.5/2455=3, 2.5/2452=2, 2335/1.8=1, 2323/3.0=1...(6) QB GLU 67 - HG2 GLN 64 OK 16 85 - 18 - 2.5/2455=2, 2.5/2452=2, 2335/1.8=1, 2323/3.0=1 HB2 LEU 68 - HG2 GLN 364 OK 10 78 - 13 - 3.1/2497=2, 3.0/2488=1, 3.1/2507=1, ~2499=1 HB2 LEU 68 - HG2 GLN 64 poor 10 78 - 12 - 3.1/2497=2, 3.0/2488=1, 3.1/2507=1, ~2499=1 HB2 GLU 60 - HG2 GLN 364 lone 9 92 - 10 - 915/3.5=1, 924/3.5=1 QG GLU 90 - HG2 GLN 364 lone 8 100 - 8 - 3201/1.8=2, 2.1/2333=1 HB2 GLU 60 - HG2 GLN 64 lone 8 92 - 9 - 915/3.5=1, 924/3.5=1 QG GLU 90 - HG2 GLN 64 lone 8 100 - 8 - 3201/1.8=2, 2.1/2333=1 QG GLU 53 - HG2 GLN 364 lone 5 96 - 5 - QG GLU 53 - HG2 GLN 64 lone 5 96 - 5 - HB2 LEU 118 - HG2 GLN 364 lone 3 83 - 4 - HB2 LEU 118 - HG2 GLN 64 lone 3 83 - 3 - HG3 MET 83 - HG2 GLN 364 lone 3 98 - 3 - HG3 MET 83 - HG2 GLN 64 lone 2 98 - 2 - QB GLU 85 - HG2 GLN 364 lone 1 87 - 1 - QB GLU 85 - HG2 GLN 64 lone 1 87 - 1 - QB GLU 114 - HG2 GLN 364 lone 1 65 - 2 - QB GLU 114 - HG2 GLN 64 lone 1 65 - 2 - 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): 6 out of 24 assignments used, quality = 0.95: * HG3 GLN 71 + HA GLN 71 OK 67 100 - 67 - 3.9=51, 1.8/221=12, 2628/3.0=7, ~2624=6...(7) HG3 GLN 71 + HA GLN 371 OK 56 100 - 56 - 1.8/221=9, 1354=8, 2628/3.0=7, ~2624=6...(20) QG GLN 82 + HA GLN 82 OK 50 59 - 85 - 3.3=83, 1056/2.9=7 QG GLN 107 + HA GLN 371 OK 12 97 - 12 - 3626/3.0=5, 3625/5.2=2, 2612/2.5=1 QG GLN 107 + HA GLN 71 OK 11 97 - 11 - 3626/3.0=5, 3625/5.6=2, 2612/2.5=1 QG GLN 82 + HA GLN 382 OK 11 59 - 18 - 1056/2.9=3, 4.5/352=2, 2.1/306=2, 308/2.5=2...(8) HG2 GLU 113 - HA GLN 382 poor 7 48 - 14 - 1056/2.9=3, ~3819=2, 308/2.5=1, ~1059=1 QG GLN 82 - HA GLN 371 lone 7 100 - 6 - 2628/3.0=1 QG GLN 107 - HA GLN 382 poor 7 54 - 12 - 3625/2.9=2, 308/2.5=2, ~2932=1 QG GLN 107 - HA GLN 82 poor 7 54 - 12 - 3625/2.9=2, 308/2.5=2, ~2932=1 HG2 GLU 113 - HA GLN 82 poor 6 48 - 13 - 1056/2.9=3, ~3819=1, 308/2.5=1, ~1059=1 QG GLN 82 - HA GLN 71 lone 6 100 - 6 - 2628/3.0=1 HG3 GLN 71 - HA GLN 382 lone 4 59 - 6 - HG3 GLN 71 - HA GLN 82 lone 3 59 - 6 - HG3 GLN 59 - HA GLN 371 lone 3 100 - 3 - HG3 GLN 59 - HA GLN 71 lone 3 100 - 3 - HG3 GLN 59 - HA GLN 82 lone 2 59 - 3 - HG3 GLN 59 - HA GLN 382 lone 2 59 - 3 - QB GLU 90 - HA GLN 371 lone 2 78 - 2 - QB GLU 90 - HA GLN 71 lone 2 78 - 2 - HG2 GLU 113 - HA GLN 71 lone 1 90 - 1 - HG2 GLU 113 - HA GLN 371 lone 1 90 - 1 - QB GLU 90 - HA GLN 382 lone 0 40 - 1 - QB GLU 90 - HA GLN 82 lone 0 40 - 1 - Peak 1350 from c13no.peaks (2.71, 2.71, 34.75 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLN 71 + HG2 GLN 71 OK 100 100 - 100 Peak 1351 from c13no.peaks (2.45, 2.45, 34.75 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLN 71 + HG3 GLN 71 OK 100 100 - 100 QG GLN 82 + QG GLN 82 OK 100 100 - 100 Peak 1354 from c13no.peaks (3.98, 2.45, 34.75 ppm; 3.25 A): 3 out of 56 assignments used, quality = 0.96: * HA GLN 71 + HG3 GLN 71 OK 72 100 - 72 - 3.9=57, 221/1.8=12, 3.0/2628=8, ~2624=6...(8) HA GLN 82 + QG GLN 82 OK 63 67 - 93 - 3.3=92, 2.9/1056=7, ~305=1, ~1348=1 HA GLN 71 + HG3 GLN 371 OK 60 100 - 60 - 1348=10, 221/1.8=10, 3.0/2628=8, ~2624=6...(20) HA GLN 82 - QG GLN 382 OK 14 67 - 21 - 2.9/1056=3, 352/4.4=2, 2.5/308=2, 1348=2...(8) HD2 PRO 75 - HG3 GLN 371 poor 9 81 - 11 - 219/4.8=1, 1355/1.8=1, 2687/7.0=1, 4.8/2928=1 HD2 PRO 75 - HG3 GLN 71 poor 8 81 - 11 - 1355/1.8=1, 2687/6.9=1, 219/5.0=1, 222/2.5=1 HB3 SER 79 - QG GLN 382 lone 8 86 - 9 - 4.0/2934=6, 2846/7.1=2 HB3 SER 79 - QG GLN 82 lone 7 86 - 8 - 4.0/2934=6, 2846/7.1=2 HA GLN 71 - QG GLN 382 lone 7 100 - 7 - 1348=1, 3.0/2628=1 HA GLN 71 - QG GLN 82 lone 7 100 - 7 - 1348=1, 3.0/2628=1 QA GLY 106 - HG3 GLN 371 lone 5 65 - 8 - 2.5/2932=2, 4.3/2620=2, 4.3/470=1 QA GLY 106 - HG3 GLN 71 lone 5 65 - 8 - 2.5/2932=2, 4.3/2620=2, 4.3/470=1 HB3 SER 111 - QG GLN 382 lone 5 91 - 5 - ~2924=4 QA GLY 106 - QG GLN 382 lone 5 65 - 8 - 2.5/2932=2, 4.3/2620=2 QA GLY 106 - QG GLN 82 lone 5 65 - 8 - 2.5/2932=2, 4.3/2620=2 HB3 SER 111 - QG GLN 82 lone 5 91 - 5 - ~2924=4 HA GLN 82 - HG3 GLN 371 lone 5 68 - 7 - HA GLN 82 - HG3 GLN 71 lone 5 68 - 7 - HA GLN 105 - HG3 GLN 371 lone 3 100 - 3 - HA PRO 112 - QG GLN 382 lone 3 100 - 3 - HA GLN 105 - HG3 GLN 71 lone 3 100 - 3 - HA PRO 112 - QG GLN 82 lone 3 100 - 3 - QA GLY 121 - HG3 GLN 371 lone 2 100 - 2 - HA PHE 92 - HG3 GLN 371 lone 2 93 - 2 - HD2 PRO 75 - QG GLN 382 lone 2 80 - 3 - 3.6/2620=1 HD2 PRO 75 - QG GLN 82 lone 2 80 - 3 - 3.6/2620=1 QA GLY 121 - HG3 GLN 71 lone 2 100 - 2 - HA GLN 105 - QG GLN 382 lone 2 99 - 2 - HA GLN 105 - QG GLN 82 lone 2 99 - 2 - HA PHE 92 - HG3 GLN 71 lone 2 93 - 2 - HB3 SER 79 - HG3 GLN 371 lone 2 87 - 2 - HB3 SER 79 - HG3 GLN 71 lone 2 87 - 2 - HA PRO 112 - HG3 GLN 371 lone 2 100 - 2 - HA PRO 112 - HG3 GLN 71 lone 2 100 - 2 - HA GLN 59 - QG GLN 82 lone 1 75 - 2 - HA GLN 91 - HG3 GLN 371 lone 1 98 - 1 - HA GLN 59 - QG GLN 382 lone 1 75 - 2 - HA GLN 91 - HG3 GLN 71 lone 1 98 - 1 - HA PHE 92 - QG GLN 382 lone 1 93 - 1 - HA PHE 92 - QG GLN 82 lone 1 93 - 1 - HA GLN 59 - HG3 GLN 371 lone 1 76 - 2 - HA GLN 59 - HG3 GLN 71 lone 1 76 - 2 - HB3 SER 111 - HG3 GLN 371 lone 1 92 - 1 - HA GLN 91 - QG GLN 382 lone 1 98 - 1 - HA ARG 46 - HG3 GLN 371 lone 1 100 - 1 - HB3 SER 111 - HG3 GLN 71 lone 1 92 - 1 - HA ARG 46 - HG3 GLN 71 lone 1 100 - 1 - HA GLN 91 - QG GLN 82 lone 1 98 - 1 - HA ARG 46 - QG GLN 382 lone 1 100 - 1 - HA ARG 46 - QG GLN 82 lone 1 100 - 1 - QA GLY 121 - QG GLN 382 lone 1 100 - 1 - QA GLY 121 - QG GLN 82 lone 1 100 - 1 - QA GLY 127 - QG GLN 382 lone 1 96 - 1 - QA GLY 127 - QG GLN 82 lone 1 96 - 1 - QA GLY 127 - HG3 GLN 371 lone 0 97 - 0 - QA GLY 127 - HG3 GLN 71 lone 0 97 - 0 - Peak 1355 from c13no.peaks (3.98, 2.71, 34.75 ppm; 3.58 A): 2 out of 28 assignments used, quality = 0.96: * HA GLN 71 + HG2 GLN 71 OK 86 100 - 86 - 3.9=75, 3.0/2624=13, 1348/1.8=11, ~2628=6...(10) HA GLN 71 + HG2 GLN 371 OK 69 100 - 69 - 221=16, 3.0/2624=13, 1348/1.8=9, 2.5/2611=8...(21) HD2 PRO 75 - HG2 GLN 371 poor 9 81 - 11 - 219/4.8=2, 2687/7.0=2, 222/2.5=1, 4.8/2614=1 HD2 PRO 75 - HG2 GLN 71 poor 9 81 - 11 - 2687/6.9=2, 219/5.0=1, 222/2.5=1, 190/3.5=1 HA GLN 82 - HG2 GLN 371 lone 5 68 - 8 - 221=1 HA GLN 82 - HG2 GLN 71 lone 5 68 - 8 - 221=1 QA GLY 106 - HG2 GLN 371 lone 3 65 - 5 - ~2932=2, ~1232=1 QA GLY 106 - HG2 GLN 71 lone 3 65 - 5 - ~2932=2, ~1232=1 HA PHE 92 - HG2 GLN 371 lone 3 93 - 3 - HA PHE 92 - HG2 GLN 71 lone 3 93 - 3 - QA GLY 121 - HG2 GLN 371 lone 3 100 - 3 - QA GLY 121 - HG2 GLN 71 lone 2 100 - 2 - HA PRO 112 - HG2 GLN 371 lone 2 100 - 2 - HA PRO 112 - HG2 GLN 71 lone 1 100 - 1 - HA GLN 105 - HG2 GLN 371 lone 1 100 - 1 - HB3 SER 79 - HG2 GLN 371 lone 1 87 - 2 - HA GLN 105 - HG2 GLN 71 lone 1 100 - 1 - HB3 SER 79 - HG2 GLN 71 lone 1 87 - 1 - HA GLN 59 - HG2 GLN 71 lone 1 76 - 2 - HA GLN 59 - HG2 GLN 371 lone 1 76 - 2 - HA GLN 91 - HG2 GLN 371 lone 1 98 - 1 - HA ARG 46 - HG2 GLN 371 lone 1 100 - 1 - HA ARG 46 - HG2 GLN 71 lone 1 100 - 1 - HA GLN 91 - HG2 GLN 71 lone 1 98 - 1 - HB3 SER 111 - HG2 GLN 371 lone 1 92 - 1 - HB3 SER 111 - HG2 GLN 71 lone 1 92 - 1 - QA GLY 127 - HG2 GLN 371 lone 0 97 - 0 - QA GLY 127 - HG2 GLN 71 lone 0 97 - 0 - 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 26 assignments used, quality = 1.00: * HG3 GLU 67 + HG2 GLU 67 OK 100 100 - 100 - 1.8=100 HG3 GLU 67 - HG2 GLU 367 OK 28 100 - 28 - 2449=8, 2450/2.5=3, 2.5/1361=3, ~2449=2...(11) HB2 GLN 64 - HG2 GLU 367 poor 8 60 - 13 - 4.6/2478=2, 3.0/2454=2, 1.8/1361=2, 3.0/2455=1 HB2 GLN 64 - HG2 GLU 67 poor 8 60 - 13 - 4.6/2478=2, 3.0/2454=2, 1.8/1361=2, 3.0/2455=1 HG2 PRO 58 - HG2 GLU 367 lone 4 99 - 4 - HG2 PRO 58 - HG2 GLU 67 lone 4 99 - 4 - HG3 GLU 85 - HG2 GLU 367 lone 3 100 - 3 - HG3 GLU 85 - HG2 GLU 67 lone 2 100 - 2 - HB VAL 119 - HG2 GLU 367 lone 2 90 - 3 - HB VAL 119 - HG2 GLU 67 lone 2 90 - 2 - HG2 PRO 40 - HG2 GLU 367 lone 2 95 - 2 - HG2 PRO 40 - HG2 GLU 67 lone 2 95 - 2 - HB2 LEU 89 - HG2 GLU 367 lone 2 96 - 2 - HB2 LEU 89 - HG2 GLU 67 lone 2 96 - 2 - HG3 GLU 114 - HG2 GLU 367 lone 2 90 - 2 - HG3 GLU 114 - HG2 GLU 67 lone 2 90 - 2 - HB2 PRO 38 - HG2 GLU 367 lone 1 95 - 1 - HG3 GLU 76 - HG2 GLU 367 lone 1 57 - 2 - HG3 GLU 76 - HG2 GLU 67 lone 1 57 - 2 - HB2 PRO 38 - HG2 GLU 67 lone 1 95 - 1 - HG2 PRO 97 - HG2 GLU 367 lone 0 57 - 1 - QG GLU 54 - HG2 GLU 367 lone 0 97 - 0 - HG2 PRO 97 - HG2 GLU 67 lone 0 57 - 1 - QG GLU 54 - HG2 GLU 67 lone 0 97 - 0 - HG3 GLU 113 - HG2 GLU 367 lone 0 57 - 0 - HG3 GLU 113 - HG2 GLU 67 lone 0 57 - 0 - Peak 1361 from c13no.peaks (2.12, 2.37, 35.40 ppm; 2.79 A): 1 out of 32 assignments used, quality = 1.00: * QB GLU 67 + HG2 GLU 67 OK 100 100 - 100 - 2.5=100 QB GLU 67 - HG2 GLU 367 OK 39 100 - 40 - 2460=5, 2.5/2449=5, 2450/1.8=5, 3.4/2472=4...(16) HB3 GLN 64 - HG2 GLU 367 OK 18 85 - 21 - 4.6/2478=2, 3.0/2454=2, 2460=2, 3.0/2455=2...(9) HB3 GLN 64 - HG2 GLU 67 OK 17 85 - 20 - 4.6/2478=2, 3.0/2454=2, 2460=2, 3.0/2455=2...(9) QB GLN 71 - HG2 GLU 367 OK 15 85 - 18 - 3.9/2471=4, 3.9/2473=4, 2.5/2455=3, ~2452=2...(7) QB GLN 71 - HG2 GLU 67 OK 15 85 - 18 - 3.9/2471=4, 3.9/2473=4, 2.5/2455=3, ~2452=2...(7) QB GLU 85 - HG2 GLU 367 lone 7 100 - 7 - 3.4/2473=1 QB GLU 85 - HG2 GLU 67 lone 7 100 - 7 - HB2 GLU 60 - HG2 GLU 367 lone 6 100 - 6 - HB2 GLU 60 - HG2 GLU 67 lone 6 100 - 6 - QB GLN 59 - HG2 GLU 367 lone 4 96 - 4 - QB GLN 59 - HG2 GLU 67 lone 4 96 - 4 - QB GLU 114 - HG2 GLU 367 lone 4 99 - 4 - HB2 LEU 118 - HG2 GLU 367 lone 3 100 - 3 - QB GLU 114 - HG2 GLU 67 lone 3 99 - 3 - HB2 LEU 118 - HG2 GLU 67 lone 3 100 - 3 - HG3 PRO 40 - HG2 GLU 367 lone 3 97 - 3 - HG3 PRO 40 - HG2 GLU 67 lone 3 97 - 3 - QB GLN 105 - HG2 GLU 367 lone 2 65 - 2 - QB GLN 105 - HG2 GLU 67 lone 2 65 - 2 - HB2 PRO 112 - HG2 GLU 367 lone 1 73 - 2 - HB2 PRO 112 - HG2 GLU 67 lone 1 73 - 2 - QG GLU 90 - HG2 GLU 367 lone 1 87 - 1 - QG GLU 90 - HG2 GLU 67 lone 1 87 - 1 - HG3 PRO 97 - HG2 GLU 367 lone 1 78 - 1 - HG3 PRO 98 - HG2 GLU 67 lone 1 83 - 1 - HG3 PRO 98 - HG2 GLU 367 lone 1 83 - 1 - HG3 PRO 97 - HG2 GLU 67 lone 1 78 - 1 - HG2 PRO 109 - HG2 GLU 367 lone 1 90 - 1 - HG2 PRO 109 - HG2 GLU 67 lone 1 90 - 1 - HG3 MET 83 - HG2 GLU 367 lone 1 63 - 1 - HG3 MET 83 - HG2 GLU 67 lone 1 63 - 1 - Peak 1363 from c13no.peaks (4.21, 2.37, 35.40 ppm; 3.99 A): 2 out of 20 assignments used, quality = 1.00: * HA GLU 67 + HG2 GLU 67 OK 100 100 - 100 - 4.0=100 HA GLU 67 + HG2 GLU 367 OK 57 100 - 57 - 3.0/2472=10, 1364/1.8=8, 190=7, 2.5/1361=6...(18) HA GLU 60 - HG2 GLU 367 OK 12 97 - 12 - 1364/1.8=2, 190=1, 3.0/860=1, 2475/5.0=1 HA GLU 60 - HG2 GLU 67 OK 11 97 - 12 - 1364/1.8=2, 190=1, 3.0/860=1, 2475/4.8=1 HA3 GLY 57 - HG2 GLU 367 lone 9 100 - 9 - 2.9/824=2, 1364/1.8=1 HA3 GLY 57 - HG2 GLU 67 lone 9 100 - 9 - 2.9/824=2, 1364/1.8=1 HA GLU 76 - HG2 GLU 367 lone 7 85 - 9 - 3.6/1015=1 HA GLU 76 - HG2 GLU 67 lone 7 85 - 8 - 3.6/1015=1 HA LEU 118 - HG2 GLU 367 lone 6 83 - 7 - 1364/1.8=1 HA LEU 118 - HG2 GLU 67 lone 6 83 - 7 - 1364/1.8=1 HA LEU 86 - HG2 GLU 367 lone 6 78 - 8 - 5.8/2473=1 HA LEU 86 - HG2 GLU 67 lone 6 78 - 7 - 5.8/2473=1 HA2 GLY 39 - HG2 GLU 367 lone 5 100 - 5 - HA2 GLY 39 - HG2 GLU 67 lone 5 100 - 5 - HA ALA 117 - HG2 GLU 367 lone 3 60 - 5 - HA ALA 117 - HG2 GLU 67 lone 3 60 - 5 - HA ARG 103 - HG2 GLU 367 lone 3 57 - 4 - HA ARG 103 - HG2 GLU 67 lone 2 57 - 4 - HA GLU 53 - HG2 GLU 367 lone 1 81 - 2 - HA GLU 53 - HG2 GLU 67 lone 1 81 - 2 - Peak 1364 from c13no.peaks (4.21, 2.25, 35.40 ppm; 4.04 A): 2 out of 20 assignments used, quality = 1.00: * HA GLU 67 + HG3 GLU 67 OK 100 100 - 100 - 4.0=100 HA GLU 67 + HG3 GLU 367 OK 58 100 - 58 - 3.0/2468=9, 1363/1.8=8, 191=7, ~2472=7...(17) HA GLU 60 - HG3 GLU 367 OK 12 97 - 12 - 1363/1.8=2, 191=1, 2475/5.0=1, 136/2.5=1 HA GLU 60 - HG3 GLU 67 OK 11 97 - 12 - 1363/1.8=2, 191=1, 2475/4.8=1, 136/2.5=1 HA LEU 118 - HG3 GLU 367 poor 9 83 - 10 - HA LEU 118 - HG3 GLU 67 lone 8 83 - 10 - HA3 GLY 57 - HG3 GLU 367 lone 8 100 - 8 - 1363/1.8=1, ~824=1, 3.7/2453=1 HA3 GLY 57 - HG3 GLU 67 lone 8 100 - 8 - 1363/1.8=1, ~824=1, 3.7/2453=1 HA2 GLY 39 - HG3 GLU 367 lone 7 100 - 6 - HA2 GLY 39 - HG3 GLU 67 lone 6 100 - 6 - HA LEU 86 - HG3 GLU 367 lone 5 78 - 7 - HA LEU 86 - HG3 GLU 67 lone 5 78 - 6 - HA ALA 117 - HG3 GLU 367 lone 5 60 - 8 - 2.9/1291=1 HA ALA 117 - HG3 GLU 67 lone 5 60 - 8 - HA GLU 76 - HG3 GLU 367 lone 4 85 - 4 - 1363/1.8=1 HA GLU 76 - HG3 GLU 67 lone 4 85 - 4 - 1363/1.8=1 HA ARG 103 - HG3 GLU 367 lone 2 57 - 3 - HA ARG 103 - HG3 GLU 67 lone 2 57 - 3 - HA GLU 53 - HG3 GLU 367 lone 2 81 - 2 - HA GLU 53 - HG3 GLU 67 lone 2 81 - 2 - 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 60 assignments used, quality = 1.00: * HA GLU 67 + QB GLU 67 OK 100 100 - 100 - 2.5=100 HA GLU 60 + HB2 GLU 60 OK 92 93 - 99 - 3.0=99 HA GLU 67 - QB GLU 367 OK 38 100 - 38 - 3.0/951=4, 1363/2.5=4, 1364/2.5=4, 2475/3.4=4...(19) HA GLU 60 - HB2 GLU 360 OK 32 93 - 35 - 1323/1.8=4, 134=3, 1324/3.0=3, 3.0/861=3...(14) HA3 GLY 57 - HB2 GLU 360 OK 12 97 - 12 - ~824=1, 2.9/823=1, 2228/1.8=1, 5.7/2236=1...(6) HA3 GLY 57 - HB2 GLU 60 OK 11 97 - 12 - ~824=1, 2228/1.8=1, 2.9/823=1, 5.7/2236=1...(6) HA GLU 60 - QB GLU 367 OK 10 97 - 10 - 134=1 HA GLU 60 - QB GLU 67 poor 10 97 - 10 - HA GLU 67 - HB2 GLU 360 lone 9 98 - 9 - 1323/1.8=1 HA GLU 67 - HB2 GLU 60 lone 9 98 - 9 - 1323/1.8=1 HA GLU 67 - HB3 GLN 364 poor 8 68 - 12 - 3.0/951=1, 4.0/1361=1 HA GLU 67 - HB3 GLN 64 poor 8 68 - 11 - 3.0/951=1, 4.0/1361=1, ~214=1 HA GLU 60 - HB3 GLN 364 lone 5 62 - 8 - 2247/3.7=1 HA GLU 60 - HB3 GLN 64 lone 5 62 - 8 - 2247/4.0=1 HA LEU 118 - QB GLU 367 lone 5 83 - 6 - HA LEU 118 - QB GLU 67 lone 5 83 - 5 - HA2 GLY 39 - HB2 GLU 360 lone 4 98 - 4 - HA2 GLY 39 - HB2 GLU 60 lone 4 98 - 4 - HA3 GLY 57 - QB GLU 367 lone 4 100 - 4 - HA3 GLY 57 - QB GLU 67 lone 4 100 - 4 - HA2 GLY 39 - QB GLU 367 lone 4 100 - 4 - HA2 GLY 39 - QB GLU 67 lone 4 100 - 4 - HA LEU 86 - QB GLU 67 lone 3 78 - 4 - HA LEU 86 - QB GLU 367 lone 3 78 - 4 - HA LEU 118 - HB2 GLU 360 lone 3 78 - 4 - HA LEU 118 - HB2 GLU 60 lone 3 78 - 4 - HA3 GLY 57 - HB3 GLN 364 lone 3 67 - 4 - HA3 GLY 57 - HB3 GLN 64 lone 3 67 - 4 - HA ALA 117 - HB2 GLU 360 lone 3 56 - 5 - HA ALA 117 - HB2 GLU 60 lone 3 56 - 5 - HA ALA 117 - QB GLU 367 lone 2 60 - 4 - HA GLU 76 - HB2 GLU 360 lone 2 80 - 3 - HA GLU 76 - QB GLU 367 lone 2 85 - 2 - HA GLU 76 - HB2 GLU 60 lone 2 80 - 3 - HA ALA 117 - QB GLU 67 lone 2 60 - 3 - HA GLU 76 - QB GLU 67 lone 2 85 - 2 - HA GLU 53 - HB2 GLU 360 lone 2 76 - 2 - HA GLU 53 - HB2 GLU 60 lone 2 76 - 2 - HA GLU 53 - HB3 GLN 364 lone 1 48 - 3 - HA ARG 103 - QB GLU 367 lone 1 57 - 2 - HA GLU 53 - HB3 GLN 64 lone 1 48 - 3 - HA ARG 103 - QB GLU 67 lone 1 57 - 2 - HA LEU 118 - HB3 GLN 364 lone 1 49 - 2 - HA2 GLY 39 - HB3 GLN 364 lone 1 68 - 2 - HA LEU 118 - HB3 GLN 64 lone 1 49 - 2 - HA2 GLY 39 - HB3 GLN 64 lone 1 68 - 1 - HA GLU 53 - QB GLU 367 lone 1 81 - 1 - HA ALA 117 - HB3 GLN 364 lone 1 34 - 3 - HA GLU 53 - QB GLU 67 lone 1 81 - 1 - HA ALA 117 - HB3 GLN 64 lone 1 34 - 3 - HA ARG 103 - HB2 GLU 360 lone 1 53 - 1 - HA ARG 103 - HB2 GLU 60 lone 1 53 - 1 - HA LEU 86 - HB2 GLU 60 lone 0 73 - 1 - HA LEU 86 - HB2 GLU 360 lone 0 73 - 1 - HA ARG 103 - HB3 GLN 364 lone 0 32 - 1 - HA GLU 76 - HB3 GLN 364 lone 0 51 - 1 - HA GLU 76 - HB3 GLN 64 lone 0 51 - 1 - HA LEU 86 - HB3 GLN 364 lone 0 46 - 1 - HA ARG 103 - HB3 GLN 64 lone 0 32 - 1 - HA LEU 86 - HB3 GLN 64 lone 0 46 - 1 - 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): 2 out of 12 assignments used, quality = 0.94: * HG3 GLU 81 + HA GLU 81 OK 84 100 - 84 - 4.0=63, 1.8/2906=14, 2913/3.0=10, ~2912=7...(17) HG3 GLU 81 + HA GLU 381 OK 66 100 - 66 - 2907=18, 1.8/2906=11, 2913/3.0=9, 3.0/293=8...(21) HB2 MET 83 - HA GLU 381 OK 25 100 - 25 - 4.1/2917=6, 4.0/2918=5, 1058/3.6=3, 1051/3.0=2...(9) HB2 MET 83 - HA GLU 81 OK 24 100 - 24 - 8.5=7, 4.0/2918=5, 4.1/2917=4, 1058/3.6=3...(7) HG3 GLU 113 - HA GLU 381 OK 20 100 - 20 - 3819/3.6=3, 3851/3.0=2, 3.0/293=2, 3.0/292=2...(9) HG3 GLU 113 - HA GLU 81 OK 19 100 - 19 - 3819/3.6=2, 3.0/293=2, 3851/3.0=2, 3.0/292=2...(9) HB VAL 77 - HA GLU 381 lone 3 60 - 5 - 4.5/2917=1, 1051/3.0=1 HB VAL 77 - HA GLU 81 lone 3 60 - 4 - 4.5/2917=1 HG3 PRO 58 - HA GLU 381 lone 2 71 - 2 - HG3 PRO 58 - HA GLU 81 lone 2 71 - 2 - HG3 GLU 41 - HA GLU 381 lone 1 68 - 1 - HG3 GLU 41 - HA GLU 81 lone 1 68 - 1 - Peak 1376 from c13no.peaks (2.42, 2.42, 37.34 ppm; diagonal): 1 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): 6 out of 18 assignments used, quality = 0.63: HA CYS 69 + HA GLN 71 OK 21 56 - 38 - 7.6=16, 247/3.6=7, 2553/6.0=6, 2536/6.0=4...(9) HA CYS 69 + HA GLN 371 OK 17 56 - 32 - 247/3.6=8, 2553/6.2=5, 2536/6.2=4, 2537/8.5=3...(11) HA CYS 69 + HA LEU 389 OK 15 78 - 20 - 1142/3.6=6, 2554/6.0=4, ~1129=2, 2556/3.7=2...(6) HA CYS 69 + HA LEU 89 OK 15 78 - 19 - 1142/3.6=5, 2554/6.0=4, ~1129=2, 2556/4.0=2...(7) HB2 PHE 92 + HA LEU 89 OK 12 56 - 21 - 4.0/2935=7, 1158/6.4=4, 2.4/3192=2, 473/3.0=2...(6) HB2 PHE 92 + HA LEU 389 OK 11 56 - 20 - 4.0/2935=7, 1158/6.9=3, 2.4/3192=2, 473/3.0=2...(6) HD3 ARG 108 - HA GLN 371 poor 5 43 - 13 - 2638/6.2=2, 273/3.0=2, 3653/6.8=2, 2637/6.2=2...(6) HD3 ARG 108 - HA GLN 71 poor 5 43 - 12 - 3653/6.4=2, 2638/6.0=2, 273/3.0=2, 2637/6.0=2...(6) HB2 PHE 92 - HA GLN 371 lone 3 38 - 8 - 4.0/2935=1, 247/3.6=1 HB2 PHE 92 - HA GLN 71 lone 3 38 - 8 - 4.0/2935=1, 247/3.6=1 HB2 PHE 92 - HA GLN 382 lone 3 76 - 3 - HB2 PHE 92 - HA GLN 82 lone 3 76 - 3 - HA CYS 69 - HA GLN 382 lone 2 98 - 2 - HA CYS 69 - HA GLN 82 lone 2 98 - 2 - HD3 ARG 108 - HA LEU 389 lone 2 62 - 3 - 1142/3.6=1 HD3 ARG 108 - HA LEU 89 lone 2 62 - 3 - 1142/3.6=1 HD3 ARG 108 - HA GLN 382 lone 1 83 - 1 - HD3 ARG 108 - HA GLN 82 lone 1 83 - 1 - Peak 1387 from c13no.peaks (2.39, 2.39, 37.34 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * HG2 GLU 85 + HG2 GLU 85 OK 100 100 - 100 HG2 GLU 81 - HG2 GLU 81 OK 36 36 - 100 Peak 1388 from c13no.peaks (2.26, 2.26, 37.34 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG3 GLU 85 + HG3 GLU 85 OK 100 100 - 100 Peak 1389 from c13no.peaks (4.07, 2.26, 37.34 ppm; 3.65 A): 1 out of 20 assignments used, quality = 0.98: * HA GLU 85 + HG3 GLU 85 OK 98 100 - 98 - 3.7=96, 326/1.8=17, 3.0/3037=7, ~1085=5...(8) HA GLU 85 - HG3 GLU 385 OK 34 100 - 35 - 325=7, 326/1.8=6, 331/2.5=5, 3.0/3037=4...(12) HA GLU 114 - HG3 GLU 385 OK 14 93 - 15 - 1390/1.8=2, 331/2.5=2, 3.0/3037=1, 502=1 HA GLU 114 - HG3 GLU 85 OK 14 93 - 15 - 1390/1.8=2, 331/2.5=2, 3.0/3037=1, 502=1 HA LEU 96 - HG3 GLU 385 lone 7 99 - 7 - 3.0/3030=1, 1390/1.8=1, 331/2.5=1 HA ALA 42 - HG3 GLU 385 lone 7 93 - 7 - 5.4/3035=1, 3.6/3037=1 HA ALA 42 - HG3 GLU 85 lone 7 93 - 7 - 5.4/3035=1, 3.6/3037=1 HA LEU 96 - HG3 GLU 85 lone 7 99 - 7 - 3.0/3030=1, 1390/1.8=1 HD2 PRO 58 - HG3 GLU 385 lone 7 87 - 8 - 331/2.5=1, 1390/1.8=1 HD2 PRO 58 - HG3 GLU 85 lone 6 87 - 7 - 331/2.5=1 HA ALA 43 - HG3 GLU 385 lone 6 68 - 8 - 2.9/3037=1, ~696=1, ~1628=1 HA ALA 43 - HG3 GLU 85 lone 6 68 - 8 - 2.9/3037=1, ~696=1, ~1628=1 HA3 GLY 39 - HG3 GLU 385 lone 4 97 - 4 - HA3 GLY 39 - HG3 GLU 85 lone 4 97 - 4 - HA LEU 68 - HG3 GLU 385 lone 2 99 - 2 - HA LEU 68 - HG3 GLU 85 lone 2 99 - 2 - HA ALA 63 - HG3 GLU 85 lone 1 63 - 2 - HA ALA 63 - HG3 GLU 385 lone 1 63 - 2 - HA TYR 52 - HG3 GLU 385 lone 1 63 - 1 - HA TYR 52 - HG3 GLU 85 lone 1 63 - 1 - Peak 1390 from c13no.peaks (4.07, 2.39, 37.34 ppm; 3.55 A): 2 out of 40 assignments used, quality = 0.94: * HA GLU 85 + HG2 GLU 85 OK 91 100 - 91 - 3.7=88, 325/1.8=15, 3.0/1085=7, ~3037=4 HA GLU 85 + HG2 GLU 385 OK 31 100 - 31 - 326=7, 325/1.8=5, 331/2.5=5, 3.0/1085=4...(9) HA GLU 114 - HG2 GLU 385 OK 14 93 - 15 - 1389/1.8=2, 504=2, 331/2.5=2, 2.5/512=1 HA GLU 114 - HG2 GLU 85 OK 14 93 - 15 - 1389/1.8=2, 504=2, 331/2.5=2, 2.5/512=1 HA GLU 85 - HG2 GLU 381 poor 9 65 - 13 - 3.0/1085=3, 326=2, ~1083=2, ~2914=2...(7) HA GLU 85 - HG2 GLU 81 poor 8 65 - 13 - 3.0/1085=3, 326=2, ~1083=2, ~2914=2...(6) HA LEU 96 - HG2 GLU 385 lone 7 99 - 7 - 1389/1.8=1 HD2 PRO 58 - HG2 GLU 385 lone 6 87 - 7 - 331/2.5=1, 1389/1.8=1 HA LEU 96 - HG2 GLU 85 lone 6 99 - 6 - 1389/1.8=1 HD2 PRO 58 - HG2 GLU 85 lone 6 87 - 7 - 331/2.5=1, 1389/1.8=1 HA ALA 42 - HG2 GLU 385 lone 6 93 - 6 - 1389/1.8=1 HA ALA 42 - HG2 GLU 85 lone 6 93 - 6 - 1389/1.8=1 HA ALA 43 - HG2 GLU 385 lone 4 68 - 6 - HA ALA 43 - HG2 GLU 85 lone 4 68 - 6 - HA3 GLY 39 - HG2 GLU 385 lone 3 97 - 3 - HA3 GLY 39 - HG2 GLU 85 lone 2 97 - 2 - HA GLU 114 - HG2 GLU 381 lone 2 56 - 4 - HA GLU 114 - HG2 GLU 81 lone 2 56 - 4 - HA LEU 68 - HG2 GLU 385 lone 2 99 - 2 - HA LEU 68 - HG2 GLU 85 lone 2 99 - 2 - HA ALA 43 - HG2 GLU 381 lone 2 37 - 5 - 2.9/696=1 HA ALA 43 - HG2 GLU 81 lone 2 37 - 4 - 2.9/696=1 HA ALA 42 - HG2 GLU 381 lone 1 56 - 2 - 3.6/696=1 HA ALA 42 - HG2 GLU 81 lone 1 56 - 2 - 3.6/696=1 HA ALA 63 - HG2 GLU 85 lone 1 63 - 2 - HA ALA 63 - HG2 GLU 385 lone 1 63 - 1 - HD2 PRO 58 - HG2 GLU 381 lone 1 50 - 1 - HD2 PRO 58 - HG2 GLU 81 lone 1 50 - 1 - HA TYR 52 - HG2 GLU 385 lone 1 63 - 1 - HA TYR 52 - HG2 GLU 85 lone 1 63 - 1 - HA LEU 96 - HG2 GLU 81 lone 0 63 - 1 - HA TYR 52 - HG2 GLU 81 lone 1 34 - 1 - HA LEU 96 - HG2 GLU 381 lone 0 63 - 1 - HA TYR 52 - HG2 GLU 381 lone 0 34 - 1 - HA LEU 68 - HG2 GLU 81 lone 0 64 - 1 - HA LEU 68 - HG2 GLU 381 lone 0 64 - 1 - HA3 GLY 39 - HG2 GLU 381 lone 0 60 - 1 - HA3 GLY 39 - HG2 GLU 81 lone 0 60 - 1 - HA ALA 63 - HG2 GLU 81 lone 0 34 - 0 - HA ALA 63 - HG2 GLU 381 lone 0 34 - 0 - 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 12 assignments used, low quality = 0.27: HA LEU 73 - HG2 GLN 391 OK 15 71 - 21 - 3.0/3213=4, ~3215=3, 3.0/3209=3, ~3218=3...(7) HA LEU 73 - HG2 GLN 91 OK 14 71 - 20 - 3.0/3213=4, ~3215=3, 3.0/3209=3, ~3218=3...(7) HD2 ARG 44 - HG2 GLN 391 poor 8 65 - 12 - 3.0/3214=4, ~3216=3, ~3217=3 HD2 ARG 44 - HG2 GLN 91 poor 8 65 - 12 - 3.0/3214=4, ~3216=3, ~3217=2 HD3 PRO 97 - HG2 GLN 391 lone 5 68 - 7 - ~414=3, 3422/7.6=2, 5.9/3310=1 QD ARG 74 - HG2 GLN 391 lone 4 92 - 4 - 7.8/3213=2, 7.8/3209=1 QD ARG 74 - HG2 GLN 91 lone 4 92 - 4 - 7.8/3213=2, 7.8/3209=1 HD3 PRO 97 - HG2 GLN 91 lone 3 68 - 4 - 3422/7.4=2, 5.9/3310=1 QD ARG 124 - HG2 GLN 391 lone 3 97 - 3 - QD ARG 124 - HG2 GLN 91 lone 3 97 - 3 - HD2 ARG 70 - HG2 GLN 391 lone 3 87 - 3 - HD2 ARG 70 - HG2 GLN 91 lone 3 87 - 3 - Peak 1405 from c13no.peaks (3.97, 1.84, 34.10 ppm; 4.93 A): 2 out of 26 assignments used, quality = 1.00: * HA GLN 91 + HG2 GLN 91 OK 100 100 - 100 - 4.0=100 HA GLN 91 + HG2 GLN 391 OK 78 100 - 78 - 2.5/3212=17, 378/2.5=14, 379=13, 4.0/3209=12...(16) HA PHE 92 - HG2 GLN 91 OK 40 76 - 53 - 6.8=37, 380/2.5=6, 1151/4.9=5, 1407/1.8=4...(7) HA PHE 92 - HG2 GLN 391 OK 38 76 - 50 - 5.2/3212=10, 3243/5.2=8, 5.4/379=6, 6.8/3209=6...(16) HA PRO 112 - HG2 GLN 391 OK 11 97 - 12 - 1407/1.8=1, 380/2.5=1, 3.6/3222=1 HA PRO 112 - HG2 GLN 91 OK 11 97 - 12 - 1407/1.8=1, 380/2.5=1 HA GLN 71 - HG2 GLN 391 poor 10 98 - 10 - 7.8/1404=2, 2935/5.2=1, 8.4/3213=1 HA GLN 71 - HG2 GLN 91 lone 10 98 - 10 - 7.8/1404=2, 2935/4.9=1, 8.4/3213=1 HA ARG 46 - HG2 GLN 391 lone 8 97 - 9 - 415/3.5=1 HA GLN 59 - HG2 GLN 91 lone 8 93 - 8 - 2197/1.8=2 HA ARG 46 - HG2 GLN 91 lone 8 97 - 8 - 415/3.5=1 HA GLN 59 - HG2 GLN 391 lone 7 93 - 8 - 2197/1.8=2 QA GLY 121 - HG2 GLN 91 lone 6 99 - 6 - QA GLY 121 - HG2 GLN 391 lone 6 99 - 6 - HA GLN 105 - HG2 GLN 391 lone 4 100 - 4 - HA GLN 105 - HG2 GLN 91 lone 4 100 - 4 - HA GLN 82 - HG2 GLN 391 lone 4 89 - 4 - HA GLN 82 - HG2 GLN 91 lone 4 89 - 4 - HB3 SER 111 - HG2 GLN 391 lone 3 73 - 5 - HB3 SER 111 - HG2 GLN 91 lone 3 73 - 4 - HB3 SER 79 - HG2 GLN 391 lone 2 65 - 3 - HB3 SER 79 - HG2 GLN 91 lone 2 65 - 3 - QA GLY 106 - HG2 GLN 391 lone 2 87 - 2 - QA GLY 106 - HG2 GLN 91 lone 2 87 - 2 - QA GLY 127 - HG2 GLN 91 lone 2 100 - 2 - QA GLY 127 - HG2 GLN 391 lone 2 100 - 2 - Peak 1406 from c13no.peaks (2.96, 1.28, 34.10 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.10: HB2 HIS 51 - HG3 GLN 391 OK 10 100 - 10 - ~2045=6, 6.9/248=1 HB2 HIS 51 - HG3 GLN 91 lone 10 100 - 10 - ~2045=6 HE3 LYS 80 - HG3 GLN 391 lone 1 65 - 1 - HE3 LYS 80 - HG3 GLN 91 lone 1 65 - 1 - Peak 1407 from c13no.peaks (3.97, 1.28, 34.10 ppm; 4.93 A): 2 out of 26 assignments used, quality = 1.00: * HA GLN 91 + HG3 GLN 91 OK 100 100 - 100 - 4.0=100 HA GLN 91 + HG3 GLN 391 OK 79 100 - 79 - 2.5/3211=16, 378/2.5=14, 3.0/1155=13, 379/1.8=12...(16) HA PHE 92 - HG3 GLN 91 OK 42 76 - 55 - 6.8=37, 5.8/1155=8, 380/2.5=6, 1405/1.8=4...(8) HA PHE 92 - HG3 GLN 391 OK 38 76 - 50 - 5.2/3211=10, 3243/5.2=8, 5.8/1155=7, 6.8/3209=6...(16) HA GLN 59 - HG3 GLN 391 OK 17 93 - 18 - 2197=2, 3.6/865=2, 4.0/2206=1, 4.0/2205=1 HA GLN 59 - HG3 GLN 91 OK 17 93 - 18 - 2197=2, 3.6/865=2, 4.0/2206=1, 4.0/2205=1 HA PRO 112 - HG3 GLN 391 OK 12 97 - 13 - 1405/1.8=1, 380/2.5=1, 3.8/3210=1 HA PRO 112 - HG3 GLN 91 OK 12 97 - 13 - 380/2.5=1, 1405/1.8=1 HA GLN 71 - HG3 GLN 391 lone 9 98 - 10 - 2935/5.2=1, 1405/1.8=1, 8.4/3215=1 HA GLN 71 - HG3 GLN 91 lone 9 98 - 10 - 2935/4.9=1, 1405/1.8=1, 8.4/3215=1 HA ARG 46 - HG3 GLN 391 lone 8 97 - 9 - 415/3.5=1 HA ARG 46 - HG3 GLN 91 lone 8 97 - 8 - 415/3.5=1 QA GLY 121 - HG3 GLN 91 lone 5 99 - 5 - QA GLY 121 - HG3 GLN 391 lone 5 99 - 5 - HA GLN 82 - HG3 GLN 391 lone 5 89 - 5 - HA GLN 105 - HG3 GLN 391 lone 5 100 - 5 - HA GLN 82 - HG3 GLN 91 lone 4 89 - 5 - HA GLN 105 - HG3 GLN 91 lone 4 100 - 4 - HB3 SER 111 - HG3 GLN 391 lone 3 73 - 4 - HB3 SER 111 - HG3 GLN 91 lone 3 73 - 3 - QA GLY 106 - HG3 GLN 391 lone 2 87 - 2 - QA GLY 106 - HG3 GLN 91 lone 2 87 - 2 - QA GLY 127 - HG3 GLN 91 lone 2 100 - 2 - QA GLY 127 - HG3 GLN 391 lone 2 100 - 2 - HB3 SER 79 - HG3 GLN 391 lone 1 65 - 2 - HB3 SER 79 - HG3 GLN 91 lone 1 65 - 2 - Peak 1408 from c13no.peaks (2.89, 3.97, 57.62 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.20: HB3 HIS 51 - HA GLN 391 OK 11 90 - 12 - 2045/3.7=6, 6.4/83=2 HB3 HIS 51 - HA GLN 91 OK 10 90 - 11 - 2045/4.0=5, 6.4/83=2 HB3 CYS 49 - HA GLN 391 lone 10 99 - 10 - 2003/5.4=5, 7.1/83=2, 1.8/2002=1, 2003=1 HB3 CYS 49 - HA GLN 91 lone 9 99 - 10 - 2003/5.4=4, 7.1/83=2, 1.8/2002=1, 2003=1 Peak 1409 from c13no.peaks (2.34, 2.34, 36.69 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * QG GLU 99 + QG GLU 99 OK 100 100 - 100 HG3 GLU 60 + HG3 GLU 60 OK 77 77 - 100 Peak 1411 from c13no.peaks (4.15, 2.34, 36.69 ppm; 3.34 A): 2 out of 24 assignments used, quality = 0.99: * HA GLU 99 + QG GLU 99 OK 98 100 - 98 - 3.4=97, 3.0/1192=5, 3.6/3450=4, ~1191=3...(6) HA GLU 99 + QG GLU 399 OK 53 100 - 53 - 416=12, 2.5/419=8, 3.0/3451=7, 417/2.1=6...(19) HA PRO 98 - QG GLU 399 OK 34 97 - 35 - 3.6/3451=6, 3439/4.4=5, 417/2.1=4, 5.3/416=3...(15) HA PRO 98 - QG GLU 99 OK 28 97 - 29 - 6.5=13, 3.6/1192=4, 417/2.1=4, 3435/4.3=2...(8) HA ALA 102 - QG GLU 399 OK 14 85 - 17 - ~2033=2, 1592/4.2=2, 417/2.1=2, 2.9/2241=1...(7) HA ALA 102 - QG GLU 99 OK 13 85 - 15 - ~2033=2, 1592/4.3=2, 3.6/3450=1, 417/2.1=1...(6) HD2 PRO 112 - QG GLU 399 lone 5 87 - 6 - ~3759=1, 3771/2.1=1 HD2 PRO 112 - QG GLU 99 lone 5 87 - 6 - ~3759=1, 3771/2.1=1 HA PHE 50 - QG GLU 399 lone 5 97 - 5 - HA PHE 50 - QG GLU 99 lone 4 97 - 5 - HA ARG 74 - QG GLU 399 lone 4 85 - 5 - HA ARG 74 - QG GLU 99 lone 4 85 - 5 - HA ARG 74 - HG3 GLU 360 lone 4 71 - 5 - ~2232=1 HA ARG 74 - HG3 GLU 60 lone 4 71 - 5 - ~2232=1 HA ALA 102 - HG3 GLU 360 lone 3 71 - 4 - HA PRO 98 - HG3 GLU 360 lone 3 85 - 3 - HA PRO 98 - HG3 GLU 60 lone 3 85 - 3 - HA ALA 102 - HG3 GLU 60 lone 2 71 - 3 - HA GLU 99 - HG3 GLU 360 lone 2 90 - 3 - HA GLU 99 - HG3 GLU 60 lone 2 90 - 3 - HD2 PRO 112 - HG3 GLU 60 lone 1 73 - 2 - HD2 PRO 112 - HG3 GLU 360 lone 1 73 - 2 - HA PHE 50 - HG3 GLU 60 lone 1 85 - 1 - HA PHE 50 - HG3 GLU 360 lone 1 85 - 1 - Peak 1414 from c13no.peaks (2.83, 3.56, 60.67 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.00: QD ARG 48 - HA GLN 101 lone 7 92 - 8 - ~1992=6 QD ARG 48 - HA GLN 401 lone 7 92 - 8 - ~1992=5 HB2 ASP 120 - HA GLN 401 lone 3 78 - 4 - 4.6/3526=2 HB2 ASP 120 - HA GLN 101 lone 3 78 - 4 - 4.6/3526=2 Peak 1417 from c13no.peaks (2.40, 2.40, 34.43 ppm; diagonal): 1 out of 2 assignments used, quality = 1.00: * QG GLN 105 + QG GLN 105 OK 100 100 - 100 HG2 GLN 101 - HG2 GLN 101 OK 39 39 - 100 Peak 1418 from c13no.peaks (3.97, 2.40, 34.43 ppm; 3.38 A): 2 out of 56 assignments used, quality = 1.00: * HA GLN 105 + QG GLN 105 OK 100 100 - 100 - 3.3=100 HA GLN 105 + QG GLN 405 OK 46 100 - 47 - 460=9, 459/2.1=6, 2.5/463=5, 3.0/3605=5...(22) QA GLY 106 - QG GLN 105 OK 30 78 - 38 - 5.3=25, 4.5/460=7, 461/2.1=5, 5.3/3605=4 QA GLY 106 - QG GLN 405 OK 15 78 - 19 - 4.5/460=3, 4.4/463=3, 5.3/3605=2, 461/2.1=2...(6) HA GLN 105 - HG2 GLN 401 poor 10 68 - 14 - 3.0/1215=2, 4.3/3596=2, 460=2, 2.5/463=1...(7) HA GLN 105 - HG2 GLN 101 poor 9 68 - 14 - 3.0/1215=2, 4.3/3596=2, 460=2, 2.5/463=1...(7) HA GLN 59 - QG GLN 105 lone 6 87 - 7 - 3.6/3605=1, 461/2.1=1 HA GLN 59 - QG GLN 405 lone 6 87 - 7 - 3.6/3605=1, 461/2.1=1 HA PHE 92 - QG GLN 405 lone 6 85 - 7 - 3231/5.1=1, 520/2.3=1 HA PHE 92 - QG GLN 105 lone 6 85 - 7 - 3231/5.4=1 HA PRO 112 - QG GLN 405 lone 6 99 - 6 - HA PRO 112 - QG GLN 105 lone 6 99 - 5 - QA GLY 106 - HG2 GLN 401 poor 5 46 - 11 - ~4104=2, 5.6/3596=1, 2.5/1227=1 QA GLY 106 - HG2 GLN 101 poor 5 46 - 10 - ~4104=1, 5.6/3596=1, 2.5/1227=1 QA GLY 121 - QG GLN 405 lone 4 100 - 4 - QA GLY 121 - QG GLN 105 lone 4 100 - 4 - HA GLN 91 - QG GLN 405 lone 4 100 - 4 - 1859/2.3=2 HA GLN 91 - QG GLN 105 lone 3 100 - 3 - 1859/2.3=1 HA GLN 59 - HG2 GLN 401 lone 3 53 - 6 - HA GLN 59 - HG2 GLN 101 lone 3 53 - 6 - HA PHE 92 - HG2 GLN 101 lone 3 51 - 5 - 3241/3.4=1 HA PHE 92 - HG2 GLN 401 lone 3 51 - 5 - 3241/3.5=1 HA GLN 71 - QG GLN 405 lone 2 100 - 2 - HB3 SER 111 - QG GLN 405 lone 2 83 - 3 - HB3 SER 111 - QG GLN 105 lone 2 83 - 3 - HD2 PRO 75 - QG GLN 405 lone 2 68 - 4 - HD2 PRO 75 - QG GLN 105 lone 2 68 - 3 - HA GLN 71 - QG GLN 105 lone 2 100 - 2 - HA ARG 46 - QG GLN 105 lone 2 99 - 2 - HA ARG 46 - QG GLN 405 lone 2 99 - 2 - QA GLY 121 - HG2 GLN 101 lone 2 68 - 3 - QA GLY 121 - HG2 GLN 401 lone 2 68 - 3 - HA GLN 91 - HG2 GLN 401 lone 2 67 - 3 - 1860/3.5=1 HA GLN 91 - HG2 GLN 101 lone 2 67 - 3 - QA GLY 127 - HG2 GLN 401 lone 1 66 - 2 - QA GLY 127 - HG2 GLN 101 lone 1 66 - 2 - HA PRO 112 - HG2 GLN 101 lone 1 66 - 2 - HA PRO 112 - HG2 GLN 401 lone 1 66 - 2 - HA GLN 82 - QG GLN 405 lone 1 81 - 2 - HA GLN 82 - QG GLN 105 lone 1 81 - 1 - QA GLY 127 - QG GLN 105 lone 1 99 - 1 - QA GLY 127 - QG GLN 405 lone 1 99 - 1 - HD2 PRO 75 - HG2 GLN 101 lone 1 39 - 2 - HD2 PRO 75 - HG2 GLN 401 lone 1 39 - 2 - HA GLN 71 - HG2 GLN 401 lone 1 67 - 1 - HA GLN 71 - HG2 GLN 101 lone 1 67 - 1 - HB3 SER 79 - QG GLN 405 lone 1 76 - 1 - HB3 SER 79 - QG GLN 105 lone 1 76 - 1 - HA ARG 46 - HG2 GLN 401 lone 0 66 - 1 - HA ARG 46 - HG2 GLN 101 lone 0 66 - 1 - HB3 SER 111 - HG2 GLN 401 lone 0 50 - 1 - HB3 SER 111 - HG2 GLN 101 lone 0 50 - 1 - HA GLN 82 - HG2 GLN 401 lone 0 48 - 1 - HA GLN 82 - HG2 GLN 101 lone 0 48 - 1 - HB3 SER 79 - HG2 GLN 401 lone 0 44 - 1 - HB3 SER 79 - HG2 GLN 101 lone 0 44 - 1 - 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): 2 out of 14 assignments used, quality = 1.00: * HA GLN 107 + QG GLN 107 OK 100 100 - 100 - 3.4=100 HA GLN 107 + QG GLN 407 OK 51 100 - 51 - 2.9/1232=7, 467=7, 2.5/470=7, 466/2.1=5...(22) HA ARG 108 - QG GLN 107 OK 33 96 - 35 - 6.1=18, 468/2.1=5, 508/2.3=3, 6.5/1232=3...(7) HA ARG 108 - QG GLN 407 OK 30 96 - 31 - 468/2.1=4, 3.0/1245=3, 467=3, 5.4/470=3...(13) HA PRO 75 - QG GLN 107 poor 9 78 - 11 - 5.6/3626=2, 498/4.4=1, 508/2.3=1, 468/2.1=1 HA PRO 75 - QG GLN 407 poor 8 78 - 11 - 5.6/3626=2, 498/4.3=1, 508/2.3=1, 468/2.1=1 HA ARG 123 - QG GLN 107 lone 6 100 - 6 - 4047/4.4=1 HA ARG 123 - QG GLN 407 lone 6 100 - 5 - 4047/4.3=1 HA ALA 61 - QG GLN 107 lone 5 97 - 5 - HB2 SER 111 - QG GLN 107 lone 5 87 - 6 - 3735/4.4=1 HA ALA 61 - QG GLN 407 lone 5 97 - 5 - HB2 SER 111 - QG GLN 407 lone 5 87 - 6 - 3735/4.3=1 HA LEU 122 - QG GLN 107 lone 2 89 - 2 - HA LEU 122 - QG GLN 407 lone 2 89 - 2 - 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): 2 out of 22 assignments used, quality = 1.00: * HA GLU 113 + HG2 GLU 113 OK 100 100 - 100 - 3.6=100 HA GLU 113 + HG2 GLU 413 OK 77 100 - 77 - 492=13, 491/1.8=12, 2.9/1266=10, 3.6/3847=9...(24) HD3 PRO 112 - HG2 GLU 413 OK 41 99 - 42 - 5.6/1266=5, 1431/1.8=4, 3.0/3852=3, 8.7/3847=3...(20) HD3 PRO 112 - HG2 GLU 113 OK 34 99 - 34 - 8.7=8, 5.6/1266=5, 1431/1.8=4, 3.0/3852=3...(13) HA LEU 62 - HG2 GLU 413 OK 25 89 - 28 - 4.0/3832=6, 4.0/3833=4, 4.3/3840=4, 5.0/3841=3...(7) HA LEU 62 - HG2 GLU 113 OK 24 89 - 27 - 4.0/3832=6, 4.0/3833=4, 4.3/3840=3, 5.0/3841=3...(7) HA3 GLY 110 - HG2 GLU 413 OK 18 81 - 22 - 3.0/3818=3, 3718/4.6=3, ~3820=2, ~1253=2...(10) HA3 GLY 110 - HG2 GLU 113 OK 16 81 - 20 - 3.0/3818=3, ~3820=2, ~1253=2, 3718/5.2=2...(9) HA ARG 66 - HG2 GLU 413 lone 9 100 - 8 - HA ARG 66 - HG2 GLU 113 lone 8 100 - 8 - HD3 PRO 58 - HG2 GLU 413 lone 7 89 - 8 - HA LYS 80 - HG2 GLU 413 lone 7 99 - 7 - 6.8/1056=1 HA LYS 80 - HG2 GLU 113 lone 7 99 - 7 - 6.8/1056=1 HD3 PRO 58 - HG2 GLU 113 lone 7 89 - 7 - HD2 PRO 97 - HG2 GLU 413 lone 3 83 - 4 - HA VAL 104 - HG2 GLU 413 lone 3 100 - 3 - HD2 PRO 97 - HG2 GLU 113 lone 3 83 - 3 - HA VAL 104 - HG2 GLU 113 lone 3 100 - 3 - HA2 GLY 94 - HG2 GLU 413 lone 2 97 - 2 - HA2 GLY 94 - HG2 GLU 113 lone 2 97 - 2 - HD2 PRO 126 - HG2 GLU 413 lone 1 73 - 1 - HD2 PRO 126 - HG2 GLU 113 lone 1 73 - 1 - Peak 1431 from c13no.peaks (3.80, 2.22, 37.66 ppm; 3.37 A): 2 out of 22 assignments used, quality = 0.97: * HA GLU 113 + HG3 GLU 113 OK 91 100 - 91 - 3.6=82, 3.0/3851=13, 2.9/1267=10, 3.0/3850=9...(12) HA GLU 113 + HG3 GLU 413 OK 70 100 - 70 - 491=14, 2.9/1267=10, 492/1.8=8, 3.0/3851=8...(23) HD3 PRO 112 - HG3 GLU 413 OK 36 99 - 36 - 5.6/1267=4, 8.7/3846=4, 1429/1.8=3, 3.0/3850=3...(17) HD3 PRO 112 - HG3 GLU 113 OK 30 99 - 30 - 8.7=6, 5.6/1267=4, 3.0/3850=3, 1429/1.8=3...(12) HA LEU 62 - HG3 GLU 413 OK 16 89 - 18 - 4.0/3835=5, 4.0/3834=4, 4.6/1608=3, 1429/1.8=2 HA LEU 62 - HG3 GLU 113 OK 15 89 - 17 - 4.0/3835=5, 4.0/3834=3, 4.6/1608=3, 1429/1.8=2 HA3 GLY 110 - HG3 GLU 413 OK 14 81 - 17 - 3.0/3820=3, 3718/4.6=2, ~3818=1, 1429/1.8=1...(6) HA3 GLY 110 - HG3 GLU 113 OK 12 81 - 15 - 3.0/3820=3, 3718/5.2=2, ~3818=1, 1429/1.8=1 HA LYS 80 - HG3 GLU 413 lone 7 99 - 7 - HD3 PRO 58 - HG3 GLU 413 lone 7 89 - 8 - 5.6/836=1 HA ARG 66 - HG3 GLU 413 lone 7 100 - 7 - HA LYS 80 - HG3 GLU 113 lone 6 99 - 7 - HD3 PRO 58 - HG3 GLU 113 lone 6 89 - 7 - 5.6/836=1 HA ARG 66 - HG3 GLU 113 lone 6 100 - 6 - HD2 PRO 97 - HG3 GLU 413 lone 2 83 - 3 - HA VAL 104 - HG3 GLU 413 lone 2 100 - 2 - HD2 PRO 97 - HG3 GLU 113 lone 2 83 - 3 - HA VAL 104 - HG3 GLU 113 lone 2 100 - 2 - HA2 GLY 94 - HG3 GLU 413 lone 1 97 - 1 - HA2 GLY 94 - HG3 GLU 113 lone 1 97 - 1 - HD2 PRO 126 - HG3 GLU 413 lone 1 73 - 1 - HD2 PRO 126 - HG3 GLU 113 lone 1 73 - 1 - Peak 1435 from c13no.peaks (1.92, 1.92, 29.02 ppm; diagonal): 2 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): 2 out of 66 assignments used, quality = 1.00: * HA GLU 113 + HB3 GLU 113 OK 100 100 - 100 - 3.0=100 HA GLU 113 + HB3 GLU 413 OK 69 100 - 69 - 491/2.8=7, 3854=7, 490/1.8=7, 492/2.8=6...(32) HD3 PRO 112 - HB3 GLU 413 OK 40 99 - 41 - 1431/2.8=3, ~3771=3, 493/1.8=3, 547/3.8=3...(22) HD3 PRO 112 - HB3 GLU 113 OK 34 99 - 34 - 8.2=6, 5.6/3827=3, ~3771=2, 3.0/3798=2...(13) HA3 GLY 110 - HB3 GLU 413 OK 16 81 - 20 - 3718/3.8=3, 3.0/3827=2, ~3829=1, ~3820=1...(8) HD3 PRO 112 - HB2 ARG 374 OK 16 72 - 22 - 3761/3.0=2, ~2651=2, 3.0/3798=1, ~2654=1...(7) HD3 PRO 112 - HB2 ARG 74 OK 15 72 - 22 - 3761/3.0=2, ~2651=2, 3.0/3798=1, ~2654=1...(7) HA3 GLY 110 - HB3 GLU 113 OK 15 81 - 19 - 3.0/3827=2, 3718/4.0=2, ~3829=1, 493/1.8=1...(6) HA LYS 80 - HB3 GLU 81 OK 12 45 - 26 - 6.1=15, 3.6/3830=5, 2905/4.6=2, 730/7.8=1...(7) HA LYS 80 - HB3 GLU 381 OK 10 45 - 23 - 2900/3.9=6, 3.6/3830=3, 5.4/293=3, 2905/4.7=2...(11) HA LEU 62 - HB3 GLU 413 OK 10 89 - 11 - 1429/2.8=1, 1431/2.8=1, 4.0/2274=1, 4.0/2265=1 HA ARG 66 - HB3 GLU 413 lone 10 100 - 10 - 3.0/3830=2, ~3831=1 HA LEU 62 - HB3 GLU 113 poor 10 89 - 11 - 1429/3.0=1, 4.0/2274=1, 4.0/2265=1, 1431/3.0=1 HA ARG 66 - HB3 GLU 113 lone 9 100 - 9 - 3.0/3830=2 HA LYS 80 - HB3 GLU 413 lone 8 99 - 9 - 3.6/3830=3, 6.8/1059=1 HA LYS 80 - HB3 GLU 113 lone 8 99 - 8 - 3.6/3830=3 HA GLU 113 - HB3 GLU 381 poor 7 47 - 15 - 490/1.8=2, 3825/3.9=1, 491/3.0=1, 3854=1 HA GLU 113 - HB2 ARG 374 lone 7 75 - 9 - HA GLU 113 - HB3 GLU 81 poor 7 47 - 15 - 490/1.8=2, 3825/4.0=1, 491/3.0=1, 3854=1 HA GLU 113 - HB2 ARG 74 lone 7 75 - 9 - HD3 PRO 58 - HB3 GLU 413 lone 6 89 - 7 - HD3 PRO 58 - HB3 GLU 113 lone 6 89 - 7 - HA ARG 66 - HB2 ARG 374 lone 3 75 - 4 - HA ARG 66 - HB2 ARG 74 lone 3 75 - 4 - HA VAL 104 - HB3 GLU 413 lone 3 100 - 3 - HD2 PRO 97 - HB3 GLU 413 lone 3 83 - 3 - HD2 PRO 97 - HB3 GLU 113 lone 3 83 - 3 - HA VAL 104 - HB3 GLU 113 lone 3 100 - 3 - HA ARG 66 - HB3 GLU 381 lone 2 47 - 5 - HD2 PRO 97 - HB2 ARG 374 lone 2 56 - 4 - HA ARG 66 - HB3 GLU 81 lone 2 47 - 4 - HD2 PRO 97 - HB2 ARG 74 lone 2 56 - 3 - HA2 GLY 94 - HB3 GLU 413 lone 2 97 - 2 - HA3 GLY 110 - HB2 ARG 374 lone 2 54 - 3 - HA2 GLY 94 - HB3 GLU 113 lone 2 97 - 2 - HA3 GLY 110 - HB2 ARG 74 lone 2 54 - 3 - HA VAL 104 - HB2 ARG 374 lone 1 75 - 2 - HA VAL 104 - HB2 ARG 74 lone 1 75 - 2 - HA LEU 62 - HB2 ARG 374 lone 1 61 - 2 - HD3 PRO 112 - HB3 GLU 381 lone 1 45 - 3 - HA LEU 62 - HB2 ARG 74 lone 1 61 - 2 - HD3 PRO 112 - HB3 GLU 81 lone 1 45 - 3 - HD2 PRO 126 - HB2 ARG 374 lone 1 48 - 2 - HD2 PRO 126 - HB2 ARG 74 lone 1 48 - 2 - HA2 GLY 94 - HB2 ARG 374 lone 1 70 - 2 - HA2 GLY 94 - HB2 ARG 74 lone 1 70 - 1 - HD2 PRO 126 - HB3 GLU 413 lone 1 73 - 1 - HD2 PRO 126 - HB3 GLU 113 lone 1 73 - 1 - HA LYS 80 - HB2 ARG 374 lone 1 72 - 1 - HA LYS 80 - HB2 ARG 74 lone 1 72 - 1 - HD3 PRO 58 - HB2 ARG 374 lone 1 61 - 1 - HD3 PRO 58 - HB2 ARG 74 lone 1 61 - 1 - HD3 PRO 58 - HB3 GLU 381 lone 1 37 - 1 - HD3 PRO 58 - HB3 GLU 81 lone 1 37 - 1 - HA VAL 104 - HB3 GLU 381 lone 0 47 - 1 - HA VAL 104 - HB3 GLU 81 lone 0 47 - 1 - HA LEU 62 - HB3 GLU 381 lone 0 37 - 1 - HA LEU 62 - HB3 GLU 81 lone 0 37 - 1 - HA2 GLY 94 - HB3 GLU 381 lone 0 43 - 1 - HA2 GLY 94 - HB3 GLU 81 lone 0 43 - 1 - HD2 PRO 126 - HB3 GLU 381 lone 0 28 - 1 - HD2 PRO 126 - HB3 GLU 81 lone 0 28 - 1 - HA3 GLY 110 - HB3 GLU 381 lone 0 32 - 1 - HA3 GLY 110 - HB3 GLU 81 lone 0 32 - 1 - HD2 PRO 97 - HB3 GLU 381 lone 0 33 - 1 - HD2 PRO 97 - HB3 GLU 81 lone 0 33 - 1 - Peak 1441 from c13no.peaks (2.39, 2.39, 37.01 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * HG2 GLU 114 + HG2 GLU 114 OK 100 100 - 100 Peak 1442 from c13no.peaks (2.27, 2.27, 37.01 ppm; diagonal): 2 out of 2 assignments used, quality = 1.00: * HG3 GLU 114 + HG3 GLU 114 OK 100 100 - 100 QG GLU 54 + QG GLU 54 OK 98 98 - 100 Peak 1444 from c13no.peaks (4.09, 2.39, 37.01 ppm; 3.44 A): 5 out of 18 assignments used, quality = 0.91: * HA GLU 114 + HG2 GLU 114 OK 69 100 - 69 - 4.2=55, 3.0/3869=8, 1446/1.8=7, 3.6/3870=7...(7) HA GLU 114 + HG2 GLU 414 OK 46 100 - 47 - 504=8, 3.0/3869=7, 509/2.5=6, 2.5/512=5...(15) HD2 PRO 58 + HG2 GLU 414 OK 24 100 - 25 - 509/2.5=3, 2.3/3878=2, 1446/1.8=2, 2144=2...(13) HD2 PRO 58 + HG2 GLU 114 OK 24 100 - 24 - 509/2.5=3, 2.3/3878=2, 1446/1.8=2, 2144=2...(12) HA GLU 85 + HG2 GLU 414 OK 10 93 - 11 - 326=2, 2.5/334=2, 324/2.5=1, 325/1.8=1 HA GLU 85 - HG2 GLU 114 poor 10 93 - 11 - 326=2, 2.5/334=2, 324/2.5=1, 325/1.8=1 HA LEU 96 - HG2 GLU 414 lone 5 81 - 6 - 3.0/3879=1 HA LEU 96 - HG2 GLU 114 lone 5 81 - 6 - 3.0/3879=1 HA TYR 52 - HG2 GLU 414 lone 3 93 - 3 - HA TYR 52 - HG2 GLU 114 lone 3 93 - 3 - HA ALA 63 - HG2 GLU 414 lone 3 93 - 3 - HA ALA 63 - HG2 GLU 114 lone 2 93 - 3 - HA LEU 68 - HG2 GLU 414 lone 2 83 - 3 - HA LEU 68 - HG2 GLU 114 lone 2 83 - 3 - HA ALA 42 - HG2 GLU 414 lone 2 63 - 3 - 5.4/3867=1 HA ALA 42 - HG2 GLU 114 lone 2 63 - 3 - 5.4/3867=1 HA3 GLY 39 - HG2 GLU 414 lone 2 71 - 3 - HA3 GLY 39 - HG2 GLU 114 lone 2 71 - 2 - Peak 1446 from c13no.peaks (4.09, 2.27, 37.01 ppm; 3.48 A): 4 out of 36 assignments used, quality = 0.93: * HA GLU 114 + HG3 GLU 114 OK 73 100 - 73 - 4.2=57, 1444/1.8=12, 3.0/3864=7, 3.6/3865=6...(8) HA GLU 114 + HG3 GLU 414 OK 49 100 - 49 - 1444/1.8=8, 509/2.5=6, 502=6, 3.0/3864=6...(16) HA TYR 52 + QG GLU 54 OK 28 92 - 31 - 3.7/2191=7, 8.4=7, 5.7/2190=4, 2073/4.4=3...(11) HA TYR 52 + QG GLU 354 OK 27 92 - 29 - 3.7/2191=7, 5.7/2190=4, 502=2, 2073/4.2=2...(14) HD2 PRO 58 - HG3 GLU 414 OK 24 100 - 24 - 1444/1.8=4, 509/2.5=3, 995=2, 3.0/3877=2...(12) HD2 PRO 58 - HG3 GLU 114 OK 23 100 - 23 - 1444/1.8=4, 509/2.5=3, 995=2, 3.0/3877=2...(11) HD2 PRO 58 - QG GLU 354 OK 19 99 - 19 - 1.8/2188=2, 995=2, ~102=2, 2146/3.4=2...(9) HD2 PRO 58 - QG GLU 54 OK 19 99 - 19 - 1.8/2188=2, ~102=2, 995=2, 2146/3.3=2...(8) HA GLU 85 - HG3 GLU 414 lone 9 93 - 9 - 326/1.8=2, 325=2, 324/2.5=1, ~334=1 HA GLU 85 - HG3 GLU 114 lone 8 93 - 9 - 326/1.8=2, 325=2, 324/2.5=1 HA TYR 52 - HG3 GLU 414 lone 6 93 - 6 - 3.7/2191=1 HA LEU 96 - HG3 GLU 414 lone 6 81 - 7 - HA LEU 96 - HG3 GLU 114 lone 5 81 - 7 - HA TYR 52 - HG3 GLU 114 lone 5 93 - 6 - 3.7/2191=1 HA LEU 96 - QG GLU 354 lone 4 79 - 5 - HA LEU 96 - QG GLU 54 lone 4 79 - 5 - HA GLU 114 - QG GLU 354 lone 3 99 - 3 - HA GLU 114 - QG GLU 54 lone 3 99 - 3 - HA ALA 63 - HG3 GLU 414 lone 3 93 - 3 - HA3 GLY 39 - HG3 GLU 414 lone 3 71 - 4 - HA3 GLY 39 - HG3 GLU 114 lone 3 71 - 4 - HA ALA 63 - HG3 GLU 114 lone 3 93 - 3 - HA3 GLY 39 - QG GLU 354 lone 3 69 - 4 - HA ALA 63 - QG GLU 354 lone 2 92 - 3 - HA3 GLY 39 - QG GLU 54 lone 2 69 - 3 - HA LEU 68 - HG3 GLU 414 lone 2 83 - 3 - HA ALA 63 - QG GLU 54 lone 2 92 - 2 - HA LEU 68 - HG3 GLU 114 lone 2 83 - 3 - HA ALA 42 - HG3 GLU 414 lone 2 63 - 3 - 5.4/3862=1 HA ALA 42 - HG3 GLU 114 lone 2 63 - 3 - 5.4/3862=1 HA ALA 42 - QG GLU 354 lone 1 61 - 2 - HA ALA 42 - QG GLU 54 lone 1 61 - 2 - HA LEU 68 - QG GLU 354 lone 1 81 - 1 - HA LEU 68 - QG GLU 54 lone 1 81 - 1 - HA GLU 85 - QG GLU 354 lone 1 92 - 1 - HA GLU 85 - QG GLU 54 lone 1 92 - 1 - 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): 4 out of 18 assignments used, quality = 1.00: * QG GLU 125 + HA GLU 125 OK 100 100 - 100 - 3.4=100 QG GLU 125 + HA GLU 425 OK 76 100 - 76 - 1462=17, 2.5/4066=11, 2.5/1457=11, 4067/3.0=8...(27) HB2 PRO 126 + HA GLU 125 OK 74 99 - 75 - 6.0=36, 3.0/4082=26, 3.0/4083=19, 1332/3.0=6...(14) HB2 PRO 126 + HA GLU 425 OK 53 99 - 54 - 3.0/4082=11, 3.0/4083=8, 580/4.8=5, 1332/3.0=4...(21) HG2 PRO 97 - HA GLU 425 OK 11 83 - 13 - ~3417=6, ~606=2, 2.3/1453=1 HG2 PRO 97 - HA GLU 125 OK 11 83 - 13 - ~3417=5, ~606=2 HB VAL 88 - HA GLU 425 lone 7 85 - 8 - 580/4.8=1, 358/3.8=1 HB VAL 88 - HA GLU 125 lone 7 85 - 8 - 580/4.8=1, 358/3.8=1 HG2 GLU 41 - HA GLU 425 lone 4 96 - 4 - HG2 GLU 41 - HA GLU 125 lone 4 96 - 4 - QB GLN 107 - HA GLU 125 lone 4 100 - 4 - 7.7/1459=2 QB GLN 107 - HA GLU 425 lone 4 100 - 3 - 7.7/1459=2 HG3 GLU 76 - HA GLU 425 lone 2 83 - 2 - HG3 GLU 76 - HA GLU 125 lone 2 83 - 2 - HB2 LEU 87 - HA GLU 425 lone 2 76 - 2 - HB2 LEU 87 - HA GLU 125 lone 2 76 - 2 - HB2 GLN 64 - HA GLU 125 lone 1 81 - 1 - HB2 GLN 64 - HA GLU 425 lone 1 81 - 1 - Peak 1452 from c13no.peaks (1.94, 4.59, 55.13 ppm; 4.06 A): 2 out of 24 assignments used, quality = 1.00: * HB3 GLU 125 + HA GLU 125 OK 100 100 - 100 - 3.0=100 HB3 GLU 125 + HA GLU 425 OK 73 100 - 73 - 4066=15, 1.8/1457=12, 2.5/1462=10, 4071/3.0=10...(28) HB3 GLN 101 - HA GLU 425 OK 14 92 - 15 - 4066=2, 1.8/1457=2, 4067/3.3=1, 4071/3.0=1 HB3 GLN 101 - HA GLU 125 OK 14 92 - 14 - 4066=2, 1.8/1457=2, 4067/3.4=1, 4071/3.0=1 HG LEU 122 - HA GLU 125 OK 12 100 - 12 - 1337/6.2=2, 1334/3.0=2, 5.5/610=2 HG LEU 122 - HA GLU 425 OK 11 100 - 11 - 1337/6.4=2, 5.5/610=2, 1334/3.0=1 QB ARG 46 - HA GLU 425 lone 6 97 - 6 - 2.1/1459=4, 6.3/1459=1 QB ARG 46 - HA GLU 125 lone 6 97 - 6 - 2.1/1459=3, 6.3/1459=1 HB2 ARG 74 - HA GLU 425 lone 6 93 - 6 - HB2 ARG 74 - HA GLU 125 lone 6 93 - 6 - HG LEU 118 - HA GLU 125 lone 5 100 - 5 - HG LEU 118 - HA GLU 425 lone 5 100 - 5 - HB3 GLU 81 - HA GLU 425 lone 4 100 - 4 - ~2918=1, 1334/3.0=1 HB3 GLU 81 - HA GLU 125 lone 4 100 - 4 - ~2918=1, 1334/3.0=1 HB3 ARG 103 - HA GLU 425 lone 2 85 - 2 - HB3 ARG 103 - HA GLU 125 lone 2 85 - 2 - HB3 PRO 112 - HA GLU 425 lone 2 65 - 2 - HB3 PRO 112 - HA GLU 125 lone 2 65 - 2 - HB2 LEU 93 - HA GLU 425 lone 1 100 - 1 - HB2 LEU 93 - HA GLU 125 lone 1 100 - 1 - HB3 GLU 113 - HA GLU 425 lone 1 89 - 1 - HB3 GLU 113 - HA GLU 125 lone 1 89 - 1 - HB2 LEU 65 - HA GLU 125 lone 1 97 - 1 - HB2 LEU 65 - HA GLU 425 lone 1 97 - 1 - Peak 1453 from c13no.peaks (2.06, 4.59, 55.13 ppm; 5.10 A): 4 out of 22 assignments used, quality = 1.00: * HB2 GLU 125 + HA GLU 125 OK 100 100 - 100 - 3.0=100 QG PRO 126 + HA GLU 125 OK 96 98 - 98 - 5.2=93, 2.2/4082=31, 2.2/4083=22, 2.2/1451=9...(16) HB2 GLU 125 + HA GLU 425 OK 85 100 - 86 - 2.5/1462=15, 1.8/4066=15, 1457=14, 4072/3.0=14...(27) QG PRO 126 + HA GLU 425 OK 64 98 - 66 - 2.2/4082=13, 2.2/4083=10, 5.5/1462=8, 6.0/4066=7...(21) HB3 PRO 58 - HA GLU 425 OK 36 90 - 40 - 2.3/2159=4, 1.8/119=4, 123=3, 3.0/2152=3...(19) HB3 PRO 58 - HA GLU 125 OK 35 90 - 39 - 2.3/2159=4, 1.8/119=4, 123=3, 3.0/2152=3...(19) HB3 PRO 97 - HA GLU 425 OK 22 73 - 31 - ~1331=14, ~3417=9, ~606=2, 1333/3.0=2...(6) HB3 PRO 97 - HA GLU 125 OK 21 73 - 29 - ~1331=13, ~3417=9, ~606=2, 1333/3.0=2...(6) HB2 GLN 101 - HA GLU 425 OK 21 100 - 21 - 1.8/1452=2, 1457=2, 4072/3.0=2, ~435=1...(8) HB2 GLN 101 - HA GLU 125 OK 21 100 - 20 - 1.8/1452=2, 1457=2, 4072/3.0=2, ~435=1...(8) HG3 GLN 101 - HA GLU 425 OK 18 99 - 18 - 2.9/1452=2, 2.9/1457=2, ~4072=1 HG3 GLN 101 - HA GLU 125 OK 18 99 - 17 - 2.9/1452=2, 2.9/1457=2, ~4072=1 HB2 GLU 41 - HA GLU 425 lone 9 99 - 9 - 26/6.0=1, 23/4.8=1 HB2 GLU 41 - HA GLU 125 lone 9 99 - 9 - 26/6.0=1, 23/4.8=1 QB GLU 99 - HA GLU 425 lone 6 95 - 6 - QB GLU 99 - HA GLU 125 lone 6 95 - 6 - QG PRO 38 - HA GLU 425 lone 1 95 - 2 - QG PRO 38 - HA GLU 125 lone 1 95 - 2 - HG LEU 68 - HA GLU 425 lone 1 85 - 2 - HG LEU 68 - HA GLU 125 lone 1 85 - 2 - HB3 PRO 38 - HA GLU 425 lone 1 81 - 2 - HB3 PRO 38 - HA GLU 125 lone 1 81 - 2 - 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): 2 out of 12 assignments used, quality = 1.00: * HA GLU 125 + HB2 GLU 125 OK 100 100 - 100 - 3.0=100 HA GLU 125 + HB2 GLU 425 OK 62 100 - 63 - 4066/1.8=10, 1462/2.5=9, 3.0/4072=8, ~4071=5...(26) HA PRO 58 - HB2 GLU 425 OK 15 81 - 18 - 4066/1.8=3, 1462/2.5=2, ~123=1, 604/3.9=1...(10) HA PRO 58 - HB2 GLU 125 OK 14 81 - 18 - 4066/1.8=3, 1462/2.5=2, 604/3.8=1, ~123=1...(10) HA GLU 125 - HB2 GLN 401 OK 10 84 - 12 - 1452/1.8=2, 3.0/4072=1 HA GLU 125 - HB2 GLN 101 poor 10 84 - 12 - 1452/1.8=2, 3.0/4072=1 HA PRO 58 - HB2 GLN 401 lone 4 62 - 7 - HA PRO 58 - HB2 GLN 101 lone 4 62 - 7 - HA ASP 120 - HB2 GLN 401 lone 1 51 - 2 - ~1414=1 HA ASP 120 - HB2 GLN 101 lone 1 51 - 2 - ~1414=1 HA ASP 120 - HB2 GLU 425 lone 1 68 - 1 - HA ASP 120 - HB2 GLU 125 lone 0 68 - 1 - Peak 1459 from c13no.peaks (3.28, 4.59, 55.13 ppm; 4.97 A): 0 out of 8 assignments used, low quality = 0.00: HD2 ARG 108 - HA GLU 125 lone 3 99 - 3 - 3656/6.2=1 HD2 ARG 108 - HA GLU 425 lone 3 99 - 3 - 3656/6.4=1 QD ARG 46 - HA GLU 425 lone 2 71 - 3 - 2.1/1452=1 QD ARG 46 - HA GLU 125 lone 2 71 - 3 - 2.1/1452=1 HB2 PHE 47 - HA GLU 425 lone 2 99 - 2 - HB2 PHE 47 - HA GLU 125 lone 2 99 - 2 - HB2 PHE 50 - HA GLU 425 lone 1 83 - 1 - HB2 PHE 50 - HA GLU 125 lone 1 83 - 1 - 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): 2 out of 12 assignments used, quality = 1.00: * HA GLU 125 + QG GLU 125 OK 100 100 - 100 - 3.4=100 HA GLU 125 + QG GLU 425 OK 73 100 - 74 - 4066/2.5=11, 1457/2.5=11, 1451=10, 3.0/4067=8...(28) HA PRO 58 - QG GLU 425 OK 16 81 - 20 - 4066/2.5=3, 1457/2.5=3, 4082/4.4=2, 4083/4.4=2...(8) HA PRO 58 - QG GLU 125 OK 16 81 - 19 - 4066/2.5=3, 1457/2.5=3, 4082/4.4=2, 4083/4.4=2...(8) HA ASP 120 - QG GLU 425 lone 3 68 - 4 - 4027/9.0=2 HA PRO 58 - HG3 GLU 376 lone 2 60 - 4 - HA PRO 58 - HG3 GLU 76 lone 2 60 - 4 - HA GLU 125 - HG3 GLU 376 lone 2 83 - 2 - HA GLU 125 - HG3 GLU 76 lone 2 83 - 2 - HA ASP 120 - QG GLU 125 lone 1 68 - 1 - HA ASP 120 - HG3 GLU 376 lone 1 50 - 1 - HA ASP 120 - HG3 GLU 76 lone 1 50 - 1 - 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): 4 out of 28 assignments used, quality = 1.00: * HA GLU 53 + HB3 GLU 53 OK 100 100 - 100 - 3.0=100 HA GLU 53 + HB3 GLU 353 OK 64 100 - 64 - 1473=10, 94/1.8=8, 3.0/803=8, 3.3/2076=8...(26) HA THR 56 + HB3 GLU 353 OK 48 83 - 58 - 3.2/2081=8, 3.0/2101=7, 3.0/816=7, 96/2.5=5...(26) HA THR 56 + HB3 GLU 53 OK 48 83 - 58 - 3.2/2081=8, 3.0/2101=7, 3.0/816=7, 96/2.5=5...(26) HA3 GLY 57 - HB3 GLU 353 OK 15 71 - 21 - 5.7/2081=4, 5.7/2101=3, 6.0/816=3, ~823=2...(9) HA3 GLY 57 - HB3 GLU 53 OK 14 71 - 20 - 5.7/2081=4, 5.7/2101=3, 6.0/816=3, ~823=2...(9) HA GLU 53 - HG2 ARG 378 OK 10 78 - 13 - ~2834=3, 1473=2, 3899/3.0=1 HA ALA 117 - HB3 GLU 353 OK 10 99 - 10 - 1473=2, 94/1.8=1, 95/2.5=1 HA ALA 117 - HB3 GLU 53 lone 10 99 - 10 - 1473=2, 94/1.8=1, 95/2.5=1 HA GLU 53 - HG2 ARG 78 poor 9 78 - 12 - ~2834=3, 1473=2, 3899/3.0=1 HA ALA 117 - HG2 ARG 378 lone 4 75 - 5 - HA GLU 60 - HB3 GLU 353 lone 4 97 - 4 - HA ALA 117 - HG2 ARG 78 lone 4 75 - 5 - HA GLU 60 - HB3 GLU 53 lone 3 97 - 4 - HA2 GLY 39 - HB3 GLU 353 lone 2 78 - 3 - HA GLU 60 - HG2 ARG 378 lone 2 73 - 2 - HA2 GLY 39 - HG2 ARG 378 lone 2 54 - 3 - HA GLU 60 - HG2 ARG 78 lone 2 73 - 2 - HA2 GLY 39 - HG2 ARG 78 lone 2 54 - 3 - HA2 GLY 39 - HB3 GLU 53 lone 2 78 - 2 - HA GLU 67 - HB3 GLU 353 lone 1 81 - 1 - HA GLU 67 - HB3 GLU 53 lone 1 81 - 1 - HA GLU 67 - HG2 ARG 378 lone 1 56 - 1 - HA GLU 67 - HG2 ARG 78 lone 1 56 - 1 - HA THR 56 - HG2 ARG 378 lone 1 58 - 1 - HA THR 56 - HG2 ARG 78 lone 0 58 - 1 - HA3 GLY 57 - HG2 ARG 378 lone 0 48 - 1 - HA3 GLY 57 - HG2 ARG 78 lone 0 48 - 1 - Peak 1472 from c13no.peaks (4.23, 1.97, 30.22 ppm; 3.23 A): 2 out of 28 assignments used, quality = 1.00: * HA GLU 53 + HB2 GLU 53 OK 100 100 - 100 - 3.0=100 HA GLU 53 + HB2 GLU 353 OK 55 100 - 56 - 94=9, 1473/1.8=7, 3.0/802=6, 3.3/97=6...(25) HA THR 56 - HB2 GLU 353 OK 40 83 - 48 - 3.2/2082=6, 96/2.5=4, 1471/1.8=4, ~2081=4...(21) HA THR 56 - HB2 GLU 53 OK 39 83 - 48 - 3.2/2082=6, 96/2.5=4, 1471/1.8=4, 4.6/1709=4...(20) HA3 GLY 57 - HB2 GLU 353 OK 11 71 - 16 - 5.7/2082=3, ~823=2, 6.0/815=2, 96/2.5=2...(8) HA3 GLY 57 - HB2 GLU 53 OK 11 71 - 16 - 5.7/2082=3, ~823=2, 6.0/815=2, 96/2.5=1...(8) HA GLU 67 - QB ARG 370 poor 10 64 - 16 - 2481/4.0=3, 2593/3.1=2, 2596/2.5=2, 2591/3.1=2...(7) HA GLU 67 - QB ARG 70 poor 9 64 - 15 - 2481/4.0=3, 2593/3.3=2, 2596/2.5=2, 2591/3.3=2 HA ALA 117 - HB2 GLU 353 lone 8 99 - 8 - 94=1, 1473/1.8=1 HA ALA 117 - HB2 GLU 53 lone 8 99 - 8 - 94=1, 1473/1.8=1 HA GLU 53 - QB ARG 370 lone 6 87 - 6 - 94=1 HA GLU 53 - QB ARG 70 lone 5 87 - 6 - 94=1 HA GLU 60 - QB ARG 370 lone 5 82 - 6 - HA GLU 60 - QB ARG 70 lone 5 82 - 6 - HA ALA 117 - QB ARG 370 lone 3 84 - 4 - HA ALA 117 - QB ARG 70 lone 3 84 - 4 - HA GLU 60 - HB2 GLU 353 lone 3 97 - 3 - HA GLU 60 - HB2 GLU 53 lone 3 97 - 3 - HA THR 56 - QB ARG 370 lone 2 66 - 3 - HA THR 56 - QB ARG 70 lone 2 66 - 3 - HA2 GLY 39 - QB ARG 370 lone 2 62 - 3 - HA2 GLY 39 - QB ARG 70 lone 2 62 - 2 - HA2 GLY 39 - HB2 GLU 353 lone 1 78 - 2 - HA2 GLY 39 - HB2 GLU 53 lone 1 78 - 2 - HA3 GLY 57 - QB ARG 370 lone 1 55 - 2 - HA3 GLY 57 - QB ARG 70 lone 1 55 - 2 - HA GLU 67 - HB2 GLU 353 lone 1 81 - 1 - HA GLU 67 - HB2 GLU 53 lone 1 81 - 1 - Peak 1473 from c13no.peaks (1.79, 4.23, 55.13 ppm; 3.66 A): 2 out of 52 assignments used, quality = 1.00: * HB3 GLU 53 + HA GLU 53 OK 100 100 - 100 - 3.0=100 HB3 GLU 53 + HA GLU 353 OK 66 100 - 66 - 1471=9, 1.8/94=9, 803/3.0=8, 2076/3.4=8...(27) HG2 ARG 78 - HA GLU 353 OK 11 78 - 15 - ~2834=3, 3.0/3899=1, 1471=1 HB3 GLU 53 - HA ALA 417 OK 11 99 - 11 - 1471=1, 1.8/94=1, 2.5/95=1 HB3 GLU 53 - HA ALA 117 OK 11 99 - 11 - 1471=1, 1.8/94=1, 2.5/95=1 HG2 ARG 78 - HA GLU 53 poor 10 78 - 13 - ~2834=3, 3.0/3899=1, 1471=1 QB ARG 48 - HA GLU 353 lone 7 99 - 7 - 1992/3.0=3 QB ARG 48 - HA GLU 53 lone 6 99 - 6 - 1992/3.0=3 HG2 ARG 78 - HA ALA 417 lone 4 75 - 6 - HB3 GLU 41 - HA GLU 353 lone 4 100 - 4 - 4.6/3903=1 HB3 GLU 41 - HA GLU 53 lone 4 100 - 4 - 4.6/3903=1 HG2 ARG 78 - HA ALA 117 lone 4 75 - 5 - QE MET 83 - HA ALA 417 lone 3 85 - 3 - 1645/2.1=1 QE MET 83 - HA ALA 117 lone 3 85 - 3 - HG LEU 86 - HA GLU 53 lone 2 92 - 2 - HG LEU 86 - HA GLU 353 lone 2 92 - 2 - HB3 GLU 41 - HA ALA 417 lone 2 98 - 2 - HB3 ARG 74 - HA GLU 353 lone 2 99 - 2 - HB ILE 100 - HA GLU 353 lone 2 73 - 2 - HB3 GLU 41 - HA ALA 117 lone 2 98 - 2 - HB2 LEU 86 - HA ALA 417 lone 2 65 - 3 - QE MET 83 - HA GLU 353 lone 2 89 - 2 - HB ILE 100 - HA GLU 53 lone 2 73 - 2 - HB3 ARG 74 - HA GLU 53 lone 2 99 - 2 - HB2 LEU 86 - HA ALA 117 lone 2 65 - 2 - QE MET 83 - HA GLU 53 lone 2 89 - 2 - HG LEU 87 - HA ALA 417 lone 1 83 - 2 - HB2 LEU 86 - HA GLU 53 lone 1 68 - 2 - HG LEU 87 - HA ALA 117 lone 1 83 - 2 - HB2 LEU 86 - HA GLU 353 lone 1 68 - 2 - HG LEU 86 - HA ALA 417 lone 1 89 - 2 - HG LEU 86 - HA ALA 117 lone 1 89 - 1 - HB3 ARG 74 - HA ALA 417 lone 1 97 - 1 - HB3 ARG 74 - HA ALA 117 lone 1 97 - 1 - QB ARG 48 - HA ALA 417 lone 1 96 - 1 - QB ARG 48 - HA ALA 117 lone 1 96 - 1 - HG LEU 84 - HA ALA 417 lone 1 60 - 2 - 5.2/3903=1 HG LEU 84 - HA ALA 117 lone 1 60 - 2 - HB ILE 100 - HA ALA 417 lone 1 70 - 1 - HB3 ARG 124 - HA GLU 353 lone 1 99 - 1 - HB ILE 100 - HA ALA 117 lone 1 70 - 1 - HB3 ARG 124 - HA GLU 53 lone 1 99 - 1 - HG LEU 87 - HA GLU 353 lone 1 87 - 1 - HG LEU 87 - HA GLU 53 lone 1 87 - 1 - HG LEU 84 - HA GLU 353 lone 1 63 - 1 - HB2 ARG 108 - HA ALA 417 lone 1 62 - 1 - HG LEU 84 - HA GLU 53 lone 1 63 - 1 - HB2 ARG 108 - HA GLU 353 lone 1 65 - 1 - HB2 ARG 108 - HA ALA 117 lone 1 62 - 1 - HB2 ARG 108 - HA GLU 53 lone 0 65 - 1 - HB3 ARG 124 - HA ALA 417 lone 0 96 - 0 - HB3 ARG 124 - HA ALA 117 lone 0 96 - 0 - Peak 1475 from c13no.peaks (3.93, 4.93, 52.55 ppm; 2.59 A): 2 out of 16 assignments used, quality = 0.79: QD PRO 38 + HA ASP 37 OK 55 100 - 55 - 3.5=41, 2.0/1522=7, 1497/3.0=6, 1530/3.0=5...(7) QD PRO 38 + HA ASP 337 OK 52 100 - 52 - 1521=23, 2.0/1522=7, 1497/3.0=5, 1530/3.0=4...(19) HA LEU 89 - HA ASP 337 lone 2 100 - 1 - HA LEU 89 - HA ASP 37 lone 1 100 - 1 - HA ALA 116 - HA ASP 337 lone 1 99 - 1 - HA ALA 116 - HA ASP 37 lone 1 99 - 1 - HA LEU 65 - HA ASP 337 lone 1 95 - 1 - HA LEU 65 - HA ASP 37 lone 1 95 - 1 - HA ALA 115 - HA ASP 337 lone 1 99 - 1 - HA ALA 115 - HA ASP 37 lone 1 99 - 1 - HA GLN 59 - HA ASP 337 lone 0 71 - 0 - HA GLN 59 - HA ASP 37 lone 0 71 - 0 - HA GLN 82 - HA ASP 337 lone 0 78 - 0 - HA GLN 82 - HA ASP 37 lone 0 78 - 0 - QA GLY 106 - HA ASP 337 lone 0 81 - 0 - QA GLY 106 - HA ASP 37 lone 0 81 - 0 - Peak 1476 from c13no.peaks (3.92, 2.64, 41.87 ppm; 4.00 A): 2 out of 12 assignments used, quality = 0.97: QD PRO 38 + HB3 ASP 37 OK 88 98 - 90 - 4.4=77, 1521/3.0=21, 1497/1.8=17, ~1522=9...(11) QD PRO 38 + HB3 ASP 337 OK 73 98 - 75 - 1521/3.0=19, 1530=17, 1497/1.8=15, 3.5/1477=12...(17) HD2 PRO 98 - HB3 ASP 37 lone 4 81 - 6 - 5.4/1484=2, 640/7.7=1 HD2 PRO 98 - HB3 ASP 337 lone 4 81 - 6 - 5.4/1484=2, 640/7.6=1 HA LEU 89 - HB3 ASP 337 lone 3 89 - 3 - HA LEU 89 - HB3 ASP 37 lone 3 89 - 3 - HA LEU 65 - HB3 ASP 337 lone 3 100 - 3 - HA ALA 116 - HB3 ASP 337 lone 3 99 - 3 - HA LEU 65 - HB3 ASP 37 lone 3 100 - 3 - HA ALA 116 - HB3 ASP 37 lone 3 99 - 3 - HA ALA 115 - HB3 ASP 337 lone 1 87 - 2 - HA ALA 115 - HB3 ASP 37 lone 1 87 - 2 - Peak 1477 from c13no.peaks (4.93, 2.64, 41.87 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 37 + HB3 ASP 37 OK 100 100 - 100 - 3.0=100 HA ASP 37 + HB3 ASP 337 OK 65 100 - 65 - 1139=19, 1482/1.8=13, 1521/4.4=9, 3.0/1479=8...(18) Peak 1478 from c13no.peaks (2.63, 2.79, 41.87 ppm; 2.40 A): 1 out of 8 assignments used, quality = 0.98: HB3 ASP 37 + HB2 ASP 37 OK 98 98 - 100 - 1.8=100 HB3 ASP 37 - HB2 ASP 337 OK 33 98 - 34 - 1479=12, 1477/3.0=5, 3.0/1482=5, ~1479=3...(10) HB3 PHE 50 - HB2 ASP 337 lone 0 90 - 0 - HB3 PHE 50 - HB2 ASP 37 lone 0 90 - 0 - HB2 CYS 69 - HB2 ASP 337 lone 0 60 - 0 - HB2 CYS 69 - HB2 ASP 37 lone 0 60 - 0 - HD3 ARG 44 - HB2 ASP 337 lone 0 78 - 0 - HD3 ARG 44 - HB2 ASP 37 lone 0 78 - 0 - Peak 1479 from c13no.peaks (2.79, 2.64, 41.87 ppm; 2.40 A): 1 out of 10 assignments used, quality = 0.99: HB2 ASP 37 + HB3 ASP 37 OK 99 99 - 100 - 1.8=100 HB2 ASP 37 - HB3 ASP 337 OK 34 99 - 34 - 1478=12, 3.0/1477=5, 1482/3.0=5, ~1478=3...(10) HB2 ASP 120 - HB3 ASP 337 lone 1 87 - 1 - HB2 ASP 120 - HB3 ASP 37 lone 1 87 - 1 - QB TYR 52 - HB3 ASP 337 lone 1 100 - 1 - QB TYR 52 - HB3 ASP 37 lone 1 100 - 1 - HD3 ARG 78 - HB3 ASP 337 lone 0 93 - 1 - HD3 ARG 78 - HB3 ASP 37 lone 0 93 - 0 - HB3 TRP 72 - HB3 ASP 337 lone 0 76 - 0 - HB3 TRP 72 - HB3 ASP 37 lone 0 76 - 0 - Peak 1482 from c13no.peaks (4.93, 2.79, 41.87 ppm; 3.49 A): 2 out of 2 assignments used, quality = 1.00: HA ASP 37 + HB2 ASP 37 OK 100 100 - 100 - 3.0=100 HA ASP 37 + HB2 ASP 337 OK 67 100 - 67 - 1138=17, 1139/1.8=15, 1521/4.4=10, 3.0/1478=9...(18) Peak 1483 from c13no.peaks (2.07, 2.64, 41.87 ppm; 4.80 A): 4 out of 28 assignments used, quality = 0.99: HB3 PRO 38 + HB3 ASP 37 OK 79 99 - 80 - 7.2=29, 2.9/1476=19, ~1497=14, ~1521=13...(14) HB3 PRO 38 + HB3 ASP 337 OK 74 99 - 75 - 2.9/1476=15, 3.9/643=13, ~1521=12, ~1497=11...(16) QG PRO 38 + HB3 ASP 37 OK 58 65 - 88 - 6.0=50, 2.0/1476=21, ~1521=17, ~1497=17...(13) QG PRO 38 + HB3 ASP 337 OK 51 65 - 78 - 2.0/1476=18, ~1521=16, ~1475=15, ~1497=14...(15) HB2 GLU 41 - HB3 ASP 37 lone 7 81 - 9 - 8.9/643=4, 3.0/1484=2 HB2 GLU 41 - HB3 ASP 337 lone 7 81 - 9 - 8.9/643=4, 3.0/1484=2 HG3 PRO 97 - HB3 ASP 37 poor 7 65 - 11 - 1.8/1484=7 HG3 PRO 97 - HB3 ASP 337 poor 7 65 - 10 - 1.8/1484=6 QG PRO 126 - HB3 ASP 37 lone 6 100 - 6 - 2.2/1484=3, 5.5/1484=1 QG PRO 126 - HB3 ASP 337 lone 6 100 - 6 - 2.2/1484=3, 5.5/1484=1 HB2 GLU 125 - HB3 ASP 37 lone 5 93 - 5 - 2.5/1484=3, 6.9/1484=1 HB2 GLU 125 - HB3 ASP 337 lone 5 93 - 5 - 2.5/1484=3, 6.9/1484=1 HG3 PRO 98 - HB3 ASP 37 lone 3 60 - 6 - 7.0/1484=2, 2.3/1476=1 HG3 PRO 98 - HB3 ASP 337 lone 3 60 - 6 - 7.0/1484=2, 2.3/1476=1 HB3 PRO 58 - HB3 ASP 37 lone 2 100 - 2 - HB3 PRO 58 - HB3 ASP 337 lone 2 100 - 2 - QB GLU 99 - HB3 ASP 37 lone 2 65 - 4 - 7.4/1484=2 QB GLU 99 - HB3 ASP 337 lone 2 65 - 4 - 7.4/1484=2 QB GLN 105 - HB3 ASP 37 lone 2 78 - 2 - QB GLN 105 - HB3 ASP 337 lone 2 78 - 2 - HB2 GLN 101 - HB3 ASP 37 lone 1 90 - 2 - HB2 GLN 101 - HB3 ASP 337 lone 1 90 - 2 - HG3 GLN 101 - HB3 ASP 37 lone 1 83 - 1 - HG3 GLN 101 - HB3 ASP 337 lone 1 83 - 1 - HB2 PRO 112 - HB3 ASP 37 lone 1 71 - 2 - HB2 PRO 112 - HB3 ASP 337 lone 1 71 - 2 - QB PRO 75 - HB3 ASP 37 lone 1 90 - 1 - QB PRO 75 - HB3 ASP 337 lone 1 90 - 1 - Peak 1484 from c13no.peaks (2.30, 2.64, 41.87 ppm; 4.47 A): 0 out of 18 assignments used, low quality = 0.00: HG2 PRO 97 - HB3 ASP 37 lone 4 85 - 5 - HG2 PRO 97 - HB3 ASP 337 lone 4 85 - 4 - HB2 PRO 126 - HB3 ASP 37 lone 2 98 - 2 - HB2 PRO 126 - HB3 ASP 337 lone 2 98 - 2 - QG GLU 125 - HB3 ASP 37 lone 2 100 - 2 - QG GLU 125 - HB3 ASP 337 lone 2 100 - 2 - HG2 GLU 41 - HB3 ASP 37 lone 1 95 - 2 - HG2 GLU 41 - HB3 ASP 337 lone 1 95 - 2 - HB2 GLN 64 - HB3 ASP 337 lone 1 83 - 1 - HB2 GLN 64 - HB3 ASP 37 lone 1 83 - 1 - HB VAL 88 - HB3 ASP 337 lone 1 83 - 1 - HB VAL 88 - HB3 ASP 37 lone 1 83 - 1 - QB GLN 107 - HB3 ASP 37 lone 1 100 - 1 - HB2 LEU 87 - HB3 ASP 337 lone 1 73 - 1 - QB GLN 107 - HB3 ASP 337 lone 1 100 - 1 - HB2 LEU 87 - HB3 ASP 37 lone 1 73 - 1 - HG3 GLU 76 - HB3 ASP 37 lone 1 85 - 1 - HG3 GLU 76 - HB3 ASP 337 lone 1 85 - 1 - Peak 1485 from c13no.peaks (4.23, 2.72, 41.55 ppm; 3.58 A): 2 out of 14 assignments used, quality = 0.52: HA ALA 117 + HB3 ASP 420 OK 32 97 - 33 - 1492/1.8=11, 2.1/1487=6, 625/4.0=5, 3899=4...(9) HA ALA 117 + HB3 ASP 120 OK 30 97 - 31 - 1492/1.8=10, 2.1/1487=6, 625/4.1=4, 3899=4...(8) HA GLU 67 - HB3 ASP 420 poor 9 85 - 11 - 1492/1.8=2, 4.0/1486=2, 5.4/2488=1, 4.0/2455=1...(6) HA GLU 67 - HB3 ASP 120 poor 9 85 - 10 - 1492/1.8=2, 4.0/1486=2, 5.4/2488=1, 4.0/2455=1 HA GLU 53 - HB3 ASP 420 lone 7 100 - 7 - 1492/1.8=3, 3905/4.0=1 HA GLU 53 - HB3 ASP 120 lone 7 100 - 6 - 1492/1.8=2 HA2 GLY 39 - HB3 ASP 420 lone 4 83 - 5 - 1492/1.8=1 HA2 GLY 39 - HB3 ASP 120 lone 4 83 - 5 - 1492/1.8=1 HA THR 56 - HB3 ASP 420 lone 2 78 - 2 - HA THR 56 - HB3 ASP 120 lone 2 78 - 2 - HA GLU 60 - HB3 ASP 420 lone 2 99 - 2 - HA GLU 60 - HB3 ASP 120 lone 2 99 - 2 - HA3 GLY 57 - HB3 ASP 420 lone 1 76 - 1 - HA3 GLY 57 - HB3 ASP 120 lone 1 76 - 1 - Peak 1486 from c13no.peaks (2.25, 2.72, 41.55 ppm; 3.92 A): 4 out of 24 assignments used, quality = 0.78: HB VAL 119 + HB3 ASP 420 OK 45 81 - 56 - 4.5/1494=9, 1489/1.8=9, 2.1/1488=8, ~1761=8...(16) HB VAL 119 + HB3 ASP 120 OK 42 81 - 53 - 7.3=16, 4.5/1494=11, 1489/1.8=8, 2.1/1488=8...(11) HG3 GLU 67 + HB3 ASP 420 OK 16 100 - 16 - 2452=3, 1.8/2455=2, 1489/1.8=2, 4.0/1485=2 HG3 GLU 67 + HB3 ASP 120 OK 15 100 - 15 - 2452=3, 1489/1.8=2, 1.8/2455=2, 4.0/1485=2 HB2 PRO 38 - HB3 ASP 420 poor 9 87 - 10 - 1489/1.8=2, 1518/6.6=2 HB2 PRO 38 - HB3 ASP 120 lone 7 87 - 9 - 1518/6.6=2, 1489/1.8=2 HG2 PRO 58 - HB3 ASP 420 lone 6 96 - 6 - 1489/1.8=1 HG2 PRO 40 - HB3 ASP 420 lone 6 87 - 7 - 1489/1.8=1 HG2 PRO 58 - HB3 ASP 120 lone 5 96 - 6 - 1489/1.8=1 HG2 PRO 40 - HB3 ASP 120 lone 5 87 - 6 - QG GLU 54 - HB3 ASP 420 lone 5 92 - 5 - 4.3/1494=1, 1489/1.8=1 QG GLU 54 - HB3 ASP 120 lone 4 92 - 4 - 4.3/1494=1, 1489/1.8=1 HB2 LEU 89 - HB3 ASP 420 lone 3 89 - 3 - HB2 LEU 89 - HB3 ASP 120 lone 2 89 - 3 - HG3 GLU 114 - HB3 ASP 420 lone 2 81 - 3 - HG3 GLU 114 - HB3 ASP 120 lone 2 81 - 3 - HG3 GLU 85 - HB3 ASP 420 lone 2 97 - 2 - HG3 GLU 85 - HB3 ASP 120 lone 1 97 - 2 - HG3 GLU 81 - HB3 ASP 420 lone 1 60 - 1 - HG3 GLU 81 - HB3 ASP 120 lone 1 60 - 1 - HG3 GLU 113 - HB3 ASP 420 lone 1 71 - 1 - HG3 GLU 113 - HB3 ASP 120 lone 1 71 - 1 - HB2 MET 83 - HB3 ASP 420 lone 1 60 - 1 - HB2 MET 83 - HB3 ASP 120 lone 1 60 - 1 - Peak 1487 from c13no.peaks (1.52, 2.72, 41.55 ppm; 4.32 A): 4 out of 18 assignments used, quality = 0.84: QB ALA 117 + HB3 ASP 420 OK 49 100 - 49 - 2.1/1485=12, 1490/1.8=10, ~1492=9, 3901=7...(11) QB ALA 117 + HB3 ASP 120 OK 48 100 - 48 - 2.1/1485=12, 1490/1.8=9, ~1492=9, 3901=7...(11) HB3 LEU 68 + HB3 ASP 420 OK 22 100 - 22 - 1490/1.8=5, 3.1/1488=4, 3.0/2488=3, 3.1/2497=3...(7) HB3 LEU 68 + HB3 ASP 120 OK 22 100 - 22 - 1490/1.8=5, 3.1/1488=3, 3.0/2488=3, 3.1/2497=3...(7) HG3 ARG 70 - HB3 ASP 420 lone 7 97 - 7 - 1320/4.6=2, 1490/1.8=1, 4.9/1493=1 HG3 ARG 70 - HB3 ASP 120 lone 7 97 - 7 - 1320/4.6=1, 4.9/1493=1, 1490/1.8=1 HB2 ARG 44 - HB3 ASP 420 lone 5 90 - 5 - HB2 ARG 44 - HB3 ASP 120 lone 5 90 - 5 - HB2 LEU 96 - HB3 ASP 420 lone 4 68 - 6 - ~1749=2, 3.8/1182=1 HB2 LEU 96 - HB3 ASP 120 lone 4 68 - 6 - ~1749=2, 3.8/1182=1 QG ARG 108 - HB3 ASP 120 lone 4 97 - 4 - 1320/4.6=1 QG ARG 108 - HB3 ASP 420 lone 3 97 - 3 - 1320/4.6=1 HB3 ARG 78 - HB3 ASP 420 lone 2 97 - 2 - HB3 ARG 78 - HB3 ASP 120 lone 2 97 - 2 - HB3 LYS 80 - HB3 ASP 420 lone 1 83 - 2 - HB3 LYS 80 - HB3 ASP 120 lone 1 83 - 2 - ?HB3 LEU 73 - HB3 ASP 420 lone 1 60 - 1 - ?HB3 LEU 73 - HB3 ASP 120 lone 1 60 - 1 - Peak 1488 from c13no.peaks (0.97, 2.72, 41.55 ppm; 4.67 A): 3 out of 10 assignments used, quality = 0.94: QG2 VAL 119 + HB3 ASP 120 OK 72 96 - 76 - 6.6=35, 1761/3.0=17, 4.3/1494=16, 1491/1.8=13...(13) QG2 VAL 119 + HB3 ASP 420 OK 69 96 - 72 - 1761/3.0=17, 4.3/1494=14, 1491/1.8=12, 806/4.0=12...(16) QD2 LEU 68 + HB3 ASP 420 OK 29 100 - 29 - 2507=6, 3.1/1487=4, 1491/1.8=4, 2.1/2497=4...(9) QD2 LEU 68 - HB3 ASP 120 OK 29 100 - 28 - 2507=6, 3.1/1487=4, 1491/1.8=4, 2.1/2497=4...(8) HG LEU 65 - HB3 ASP 420 lone 7 99 - 7 - 1491/1.8=1 HG LEU 65 - HB3 ASP 120 lone 6 99 - 6 - 1491/1.8=1 ?HB3 LEU 73 - HB3 ASP 420 lone 6 100 - 6 - 1491/1.8=1 ?HB3 LEU 73 - HB3 ASP 120 lone 6 100 - 5 - 1491/1.8=1 QD2 LEU 87 - HB3 ASP 420 lone 1 60 - 2 - QD2 LEU 87 - HB3 ASP 120 lone 1 60 - 2 - Peak 1489 from c13no.peaks (2.25, 2.80, 41.55 ppm; 3.94 A): 5 out of 26 assignments used, quality = 0.82: HB VAL 119 + HB2 ASP 420 OK 50 90 - 56 - 4.5/1496=10, 1486/1.8=9, 3968/4.0=8, 2.1/1491=8...(15) HB VAL 119 + HB2 ASP 120 OK 47 90 - 52 - 7.3=16, 4.5/1496=11, 1486/1.8=9, 2.1/1491=8...(11) HG3 GLU 67 + HB2 ASP 420 OK 12 100 - 12 - 1486/1.8=3, ~2455=2, 4.0/1492=1 HG3 GLU 67 + HB2 ASP 120 OK 11 100 - 11 - 1486/1.8=3, ~2455=1, 4.0/1492=1 HB2 PRO 38 + HB2 ASP 420 OK 11 95 - 11 - 1518/6.6=2, 1486/1.8=2, 2.9/1529=1, 805/4.0=1 HB2 PRO 38 - HB2 ASP 120 poor 9 95 - 10 - 1518/6.6=2, 1486/1.8=2, 2.9/1529=1, 805/4.1=1 HG2 PRO 58 - HB2 ASP 420 lone 7 99 - 7 - 1486/1.8=1 HG2 PRO 58 - HB2 ASP 120 lone 6 99 - 7 - 1486/1.8=1 HG2 PRO 40 - HB2 ASP 420 lone 6 95 - 6 - 1486/1.8=1 QG GLU 54 - HB2 ASP 420 lone 6 97 - 6 - 4.3/1496=1 QG GLU 54 - HB2 ASP 120 lone 5 97 - 6 - 4.3/1496=1 HG2 PRO 40 - HB2 ASP 120 lone 5 95 - 6 - 1486/1.8=1 HB2 LEU 89 - HB2 ASP 420 lone 3 96 - 4 - HB2 LEU 89 - HB2 ASP 120 lone 3 96 - 3 - HG3 GLU 114 - HB2 ASP 420 lone 3 90 - 3 - HG3 GLU 114 - HB2 ASP 120 lone 3 90 - 3 - HB2 GLN 64 - HB2 ASP 420 lone 3 60 - 4 - HB2 GLN 64 - HB2 ASP 120 lone 3 60 - 4 - HG2 PRO 97 - HB2 ASP 420 lone 2 57 - 4 - HG2 PRO 97 - HB2 ASP 120 lone 2 57 - 4 - HG3 GLU 85 - HB2 ASP 420 lone 2 100 - 2 - HG3 GLU 85 - HB2 ASP 120 lone 2 100 - 2 - HG3 GLU 76 - HB2 ASP 420 lone 1 57 - 1 - HG3 GLU 113 - HB2 ASP 420 lone 1 57 - 1 - HG3 GLU 113 - HB2 ASP 120 lone 1 57 - 1 - HG3 GLU 76 - HB2 ASP 120 lone 1 57 - 1 - Peak 1490 from c13no.peaks (1.52, 2.80, 41.55 ppm; 4.40 A): 4 out of 18 assignments used, quality = 0.83: QB ALA 117 + HB2 ASP 420 OK 46 100 - 47 - 2.1/1492=13, 1487/1.8=10, ~1485=9, 2.9/1289=5...(10) QB ALA 117 + HB2 ASP 120 OK 46 100 - 46 - 2.1/1492=13, 1487/1.8=10, ~1485=9, 2.9/1289=5...(10) HB3 LEU 68 + HB2 ASP 420 OK 24 100 - 24 - 1487/1.8=5, 3.1/1491=3, ~2507=3, ~1488=3...(7) HB3 LEU 68 + HB2 ASP 120 OK 23 100 - 23 - 1487/1.8=5, 3.1/1491=3, ~2507=3, ~1488=3...(7) HG3 ARG 70 - HB2 ASP 420 lone 6 97 - 6 - 1320/4.6=2, 1487/1.8=2, 4.9/1495=1 HG3 ARG 70 - HB2 ASP 120 lone 6 97 - 6 - 1320/4.6=1, 1487/1.8=1, 4.9/1495=1 HB2 LEU 96 - HB2 ASP 420 lone 4 68 - 7 - 3.2/1749=2 HB2 LEU 96 - HB2 ASP 120 lone 4 68 - 6 - 3.2/1749=2 HB2 ARG 44 - HB2 ASP 420 lone 4 90 - 4 - 1487/1.8=1 HB2 ARG 44 - HB2 ASP 120 lone 4 90 - 4 - 1487/1.8=1 QG ARG 108 - HB2 ASP 120 lone 4 97 - 4 - 1320/4.6=1 QG ARG 108 - HB2 ASP 420 lone 3 97 - 3 - 1320/4.6=1 HB3 ARG 78 - HB2 ASP 420 lone 2 97 - 2 - HB3 ARG 78 - HB2 ASP 120 lone 2 97 - 2 - HB3 LYS 80 - HB2 ASP 420 lone 1 83 - 1 - HB3 LYS 80 - HB2 ASP 120 lone 1 83 - 1 - ?HB3 LEU 73 - HB2 ASP 420 lone 1 60 - 1 - ?HB3 LEU 73 - HB2 ASP 120 lone 1 60 - 1 - Peak 1491 from c13no.peaks (0.97, 2.80, 41.55 ppm; 4.81 A): 2 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HB2 ASP 120 OK 75 96 - 79 - 6.6=39, 1761/3.0=18, 4.3/1496=16, 1488/1.8=13...(14) QG2 VAL 119 + HB2 ASP 420 OK 73 96 - 77 - 1761/3.0=17, 4.3/1496=14, 806/4.0=13, 1488/1.8=13...(16) QD2 LEU 68 - HB2 ASP 420 OK 24 100 - 24 - 2507/1.8=6, 3.1/1490=5, ~1487=3, ~2497=3...(8) QD2 LEU 68 - HB2 ASP 120 OK 24 100 - 24 - 2507/1.8=5, 3.1/1490=5, ~1487=3, ~2497=3...(8) HG LEU 65 - HB2 ASP 420 lone 8 99 - 8 - 1488/1.8=1 HG LEU 65 - HB2 ASP 120 lone 7 99 - 7 - 1488/1.8=1 ?HB3 LEU 73 - HB2 ASP 420 lone 6 100 - 6 - 1488/1.8=1 ?HB3 LEU 73 - HB2 ASP 120 lone 5 100 - 5 - 1488/1.8=1 QD2 LEU 87 - HB2 ASP 420 lone 1 60 - 2 - QD2 LEU 87 - HB2 ASP 120 lone 1 60 - 2 - Peak 1492 from c13no.peaks (4.23, 2.80, 41.55 ppm; 3.66 A): 2 out of 14 assignments used, quality = 0.62: HA ALA 117 + HB2 ASP 420 OK 39 97 - 40 - 1485/1.8=11, 3900=10, 2.1/1490=6, 625/4.0=5...(11) HA ALA 117 + HB2 ASP 120 OK 38 97 - 39 - 1485/1.8=10, 3900=10, 2.1/1490=6, ~1487=5...(10) HA GLU 53 - HB2 ASP 420 lone 9 100 - 9 - 1485/1.8=2, 3900=2, 3905/4.0=1 HA GLU 53 - HB2 ASP 120 lone 8 100 - 8 - 1485/1.8=2, 3900=2, 3905/4.1=1 HA GLU 67 - HB2 ASP 420 lone 7 85 - 8 - 1485/1.8=3, 4.0/1489=1, 6.4/1490=1 HA GLU 67 - HB2 ASP 120 lone 7 85 - 8 - 1485/1.8=3, 4.0/1489=1, 6.4/1490=1 HA2 GLY 39 - HB2 ASP 420 lone 5 83 - 6 - 1485/1.8=1 HA2 GLY 39 - HB2 ASP 120 lone 4 83 - 5 - 1485/1.8=1 HA THR 56 - HB2 ASP 420 lone 2 78 - 3 - HA THR 56 - HB2 ASP 120 lone 2 78 - 3 - HA GLU 60 - HB2 ASP 420 lone 2 99 - 2 - HA GLU 60 - HB2 ASP 120 lone 1 99 - 1 - HA3 GLY 57 - HB2 ASP 420 lone 1 76 - 2 - HA3 GLY 57 - HB2 ASP 120 lone 1 76 - 2 - Peak 1493 from c13no.peaks (7.97, 2.72, 41.55 ppm; 3.82 A): 3 out of 14 assignments used, quality = 0.90: H GLY 121 + HB3 ASP 120 OK 74 100 - 74 - 4.6=56, 1495/1.8=15, 596/4.1=10, 621/6.0=5...(12) H GLY 121 + HB3 ASP 420 OK 59 100 - 59 - 1495/1.8=12, 3.6/557=11, 618/3.0=11, 596/4.0=11...(15) H ARG 70 + HB3 ASP 420 OK 10 99 - 10 - 1495/1.8=2, 6.5/2488=1 H ARG 70 - HB3 ASP 120 lone 10 99 - 10 - 1495/1.8=2, 6.5/2488=1 H ALA 115 - HB3 ASP 420 lone 4 78 - 6 - 7.4/1487=2, 1495/1.8=1 H VAL 104 - HB3 ASP 120 lone 4 100 - 4 - H VAL 104 - HB3 ASP 420 lone 4 100 - 4 - H ALA 115 - HB3 ASP 120 lone 4 78 - 5 - 7.4/1487=2 H GLU 41 - HB3 ASP 420 lone 4 99 - 3 - H GLU 41 - HB3 ASP 120 lone 3 99 - 3 - H LEU 73 - HB3 ASP 420 lone 3 76 - 4 - H LEU 73 - HB3 ASP 120 lone 3 76 - 3 - H GLY 128 - HB3 ASP 420 lone 0 60 - 1 - H GLY 128 - HB3 ASP 120 lone 0 60 - 0 - Peak 1494 from c13no.peaks (8.40, 2.72, 41.55 ppm; 3.22 A): 2 out of 8 assignments used, quality = 0.86: H ASP 120 + HB3 ASP 120 OK 67 99 - 68 - 4.1=50, 1496/1.8=15, 596/4.6=6, 4.3/1488=4...(11) H ASP 120 + HB3 ASP 420 OK 57 99 - 58 - 1496/1.8=14, 2.9/557=10, 622/3.0=9, 596/4.6=6...(18) H ALA 55 - HB3 ASP 420 lone 6 100 - 6 - 1496/1.8=2 H ALA 55 - HB3 ASP 120 lone 6 100 - 6 - 1496/1.8=2 H ARG 44 - HB3 ASP 420 lone 2 63 - 3 - H ARG 44 - HB3 ASP 120 lone 2 63 - 3 - H ARG 48 - HB3 ASP 420 lone 0 63 - 1 - H ARG 48 - HB3 ASP 120 lone 0 63 - 1 - Peak 1495 from c13no.peaks (7.97, 2.80, 41.55 ppm; 3.83 A): 2 out of 14 assignments used, quality = 0.89: H GLY 121 + HB2 ASP 120 OK 75 100 - 75 - 4.6=57, 1493/1.8=15, 596/4.1=10, 621/6.0=5...(12) H GLY 121 + HB2 ASP 420 OK 58 100 - 58 - 1493/1.8=12, 3.6/554=12, 618/3.0=11, 596/4.0=11...(14) H ARG 70 - HB2 ASP 420 lone 10 99 - 10 - 1493/1.8=2 H ARG 70 - HB2 ASP 120 lone 9 99 - 9 - 1493/1.8=2 H ALA 115 - HB2 ASP 420 lone 5 78 - 7 - 7.4/1490=2, 7.7/1289=1 H ALA 115 - HB2 ASP 120 lone 5 78 - 6 - 7.4/1490=2, 7.7/1289=1 H VAL 104 - HB2 ASP 120 lone 4 100 - 4 - H VAL 104 - HB2 ASP 420 lone 4 100 - 4 - H GLU 41 - HB2 ASP 420 lone 3 99 - 3 - H GLU 41 - HB2 ASP 120 lone 3 99 - 3 - H LEU 73 - HB2 ASP 420 lone 2 76 - 3 - H LEU 73 - HB2 ASP 120 lone 2 76 - 3 - H GLY 128 - HB2 ASP 420 lone 0 60 - 1 - H GLY 128 - HB2 ASP 120 lone 0 60 - 0 - Peak 1496 from c13no.peaks (8.40, 2.80, 41.55 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.88: H ASP 120 + HB2 ASP 120 OK 70 96 - 73 - 4.1=56, 1494/1.8=17, 596/4.6=6, 4.3/1491=4...(11) H ASP 120 + HB2 ASP 420 OK 61 96 - 64 - 1494/1.8=15, 2.9/554=11, 804=10, 622/3.0=9...(18) H ALA 55 - HB2 ASP 420 lone 7 100 - 7 - 1494/1.8=2 H ALA 55 - HB2 ASP 120 lone 7 100 - 7 - 1494/1.8=2 H ARG 44 - HB2 ASP 420 lone 2 76 - 2 - H ARG 44 - HB2 ASP 120 lone 2 76 - 2 - Peak 1497 from c13no.peaks (3.93, 2.79, 41.87 ppm; 3.87 A): 2 out of 16 assignments used, quality = 0.96: QD PRO 38 + HB2 ASP 37 OK 86 100 - 86 - 4.4=70, 1521/3.0=21, 1530/1.8=17, ~1522=8...(10) QD PRO 38 + HB2 ASP 337 OK 72 100 - 72 - 1521/3.0=19, 1529=15, 1530/1.8=14, 3.5/1482=11...(17) HA ALA 116 - HB2 ASP 337 lone 3 100 - 3 - HA LEU 89 - HB2 ASP 337 lone 3 99 - 3 - HA LEU 89 - HB2 ASP 37 lone 3 99 - 3 - HA ALA 116 - HB2 ASP 37 lone 3 100 - 3 - HA LEU 65 - HB2 ASP 337 lone 3 97 - 3 - HA LEU 65 - HB2 ASP 37 lone 3 97 - 3 - HA ALA 115 - HB2 ASP 337 lone 2 99 - 2 - HA ALA 115 - HB2 ASP 37 lone 2 99 - 2 - HA GLN 59 - HB2 ASP 337 lone 1 65 - 1 - HA GLN 59 - HB2 ASP 37 lone 1 65 - 1 - QA GLY 106 - HB2 ASP 337 lone 1 76 - 1 - QA GLY 106 - HB2 ASP 37 lone 1 76 - 1 - HA GLN 82 - HB2 ASP 337 lone 0 73 - 1 - HA GLN 82 - HB2 ASP 37 lone 0 73 - 1 - Peak 1498 from c13no.peaks (2.07, 2.79, 41.87 ppm; 4.43 A): 4 out of 28 assignments used, quality = 0.98: HB3 PRO 38 + HB2 ASP 37 OK 72 99 - 73 - 7.2=23, 2.9/1497=17, ~1530=12, ~1476=11...(14) HB3 PRO 38 + HB2 ASP 337 OK 67 99 - 68 - 2.9/1497=15, ~1530=10, ~1522=10, ~1521=10...(16) QG PRO 38 + HB2 ASP 37 OK 54 65 - 83 - 6.0=40, 2.0/1497=20, ~1530=15, ~1521=15...(14) QG PRO 38 + HB2 ASP 337 OK 47 65 - 72 - 2.0/1497=17, ~1521=14, ~1475=13, ~1530=12...(16) HB2 GLU 41 - HB2 ASP 37 lone 6 81 - 7 - 8.9/642=2, ~1484=1, 8.1/1550=1 HB2 GLU 41 - HB2 ASP 337 lone 6 81 - 7 - 8.9/642=2, 8.1/1550=1, ~1484=1 HG3 PRO 97 - HB2 ASP 37 lone 5 65 - 8 - ~1484=4 HG3 PRO 97 - HB2 ASP 337 lone 5 65 - 8 - ~1484=4 QG PRO 126 - HB2 ASP 37 lone 4 100 - 4 - ~1484=2 QG PRO 126 - HB2 ASP 337 lone 4 100 - 4 - ~1484=2 HB2 GLU 125 - HB2 ASP 37 lone 3 93 - 3 - ~1484=2 HB2 GLU 125 - HB2 ASP 337 lone 3 93 - 3 - ~1484=2 HB3 PRO 58 - HB2 ASP 37 lone 2 100 - 2 - HB3 PRO 58 - HB2 ASP 337 lone 2 100 - 2 - HG3 PRO 98 - HB2 ASP 37 lone 2 60 - 3 - HG3 PRO 98 - HB2 ASP 337 lone 2 60 - 3 - HB2 GLN 101 - HB2 ASP 37 lone 1 90 - 1 - HB2 GLN 101 - HB2 ASP 337 lone 1 90 - 1 - QB GLN 105 - HB2 ASP 37 lone 1 78 - 1 - HG3 GLN 101 - HB2 ASP 37 lone 1 83 - 1 - QB GLN 105 - HB2 ASP 337 lone 1 78 - 1 - HG3 GLN 101 - HB2 ASP 337 lone 1 83 - 1 - QB GLU 99 - HB2 ASP 337 lone 1 65 - 2 - QB GLU 99 - HB2 ASP 37 lone 1 65 - 2 - HB2 PRO 112 - HB2 ASP 37 lone 1 71 - 1 - HB2 PRO 112 - HB2 ASP 337 lone 1 71 - 1 - QB PRO 75 - HB2 ASP 37 lone 1 90 - 1 - QB PRO 75 - HB2 ASP 337 lone 1 90 - 1 - Peak 1499 from c13no.peaks (4.74, 4.21, 46.72 ppm; 4.50 A): 4 out of 4 assignments used, quality = 0.56: HA PRO 97 + HA2 GLY 339 OK 26 60 - 43 - 114/3.0=15, 1500/1.8=13, ~640=4, 2.5/1557=4...(13) HA PRO 97 + HA2 GLY 39 OK 25 60 - 42 - 114/2.9=15, 1500/1.8=13, ~640=4, 2.5/1557=4...(12) HA HIS 51 + HA2 GLY 339 OK 11 96 - 11 - 1500/1.8=6, 114/3.0=4 HA HIS 51 + HA2 GLY 39 OK 11 96 - 11 - 1500/1.8=5, 114/2.9=4 Peak 1500 from c13no.peaks (4.74, 4.06, 46.72 ppm; 4.64 A): 4 out of 4 assignments used, quality = 0.61: HA PRO 97 + HA3 GLY 339 OK 30 60 - 50 - 114/3.0=15, 1499/1.8=14, ~640=4, 2.5/1556=3...(15) HA PRO 97 + HA3 GLY 39 OK 29 60 - 49 - 114/2.9=15, 1499/1.8=14, ~640=4, 2.5/1556=3...(15) HA HIS 51 + HA3 GLY 339 OK 12 96 - 12 - 1499/1.8=6, 114/3.0=4 HA HIS 51 + HA3 GLY 39 OK 12 96 - 12 - 1499/1.8=6, 114/2.9=4 Peak 1501 from c13no.peaks (3.70, 4.06, 46.72 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.98: HD3 PRO 40 + HA3 GLY 39 OK 94 100 - 94 - 3.7=84, 1506/1.8=18, ~1505=13, 641/2.9=12...(18) HD3 PRO 40 + HA3 GLY 339 OK 72 100 - 73 - 1506/1.8=14, 1555=14, 641/3.0=11, ~1505=10...(23) HA VAL 88 - HA3 GLY 339 lone 5 89 - 6 - 1506/1.8=1 HA VAL 88 - HA3 GLY 39 lone 5 89 - 5 - 1506/1.8=1 Peak 1502 from c13no.peaks (2.28, 4.06, 46.72 ppm; 4.77 A): 4 out of 28 assignments used, quality = 1.00: HG2 PRO 40 + HA3 GLY 39 OK 91 96 - 95 - 5.6=61, 2.3/1501=25, ~1505=20, ~1506=18...(19) HB2 PRO 38 + HA3 GLY 39 OK 84 96 - 88 - 5.2=75, 1.8/1503=10, ~1534=8, 7.1/1501=8...(13) HG2 PRO 40 + HA3 GLY 339 OK 84 96 - 88 - 2.3/1501=19, ~1505=14, ~1506=14, 1542/3.7=12...(25) HB2 PRO 38 + HA3 GLY 339 OK 69 96 - 72 - 5/5.0=11, 3.9/1514=10, ~113=9, 5.2/955=8...(24) HG2 PRO 97 - HA3 GLY 339 OK 36 100 - 36 - 3.8/1500=10, 3408=5, 2.3/3383=3, 1.8/1503=3...(9) HG2 PRO 97 - HA3 GLY 39 OK 35 100 - 36 - 3.8/1500=10, 3408=4, 2.3/3383=3, 1.8/1503=3...(9) HB VAL 119 - HA3 GLY 339 OK 25 98 - 25 - 3962/5.0=12, 3960/6.5=3, 644/3.0=2, 1508/1.8=2...(6) HB VAL 119 - HA3 GLY 39 OK 23 98 - 23 - 3962/5.3=11, 3960/6.5=3, 644/2.9=2, 1508/1.8=2...(6) HG2 PRO 58 - HA3 GLY 339 OK 14 87 - 15 - 1542/3.7=2, 1543/3.7=1, 1547/4.8=1, 1508/1.8=1 HG2 PRO 58 - HA3 GLY 39 OK 13 87 - 15 - 1542/3.7=2, 1543/3.7=1, 1547/4.8=1, 2.3/1503=1 HB2 LEU 89 - HA3 GLY 339 lone 9 95 - 9 - 1888/1.8=2 HB2 LEU 89 - HA3 GLY 39 lone 8 95 - 9 - 1888/1.8=2 HG3 GLU 67 - HA3 GLY 339 poor 7 71 - 10 - HB2 GLN 64 - HA3 GLY 339 lone 7 100 - 7 - 162/5.5=1 QG GLU 54 - HA3 GLY 339 lone 7 92 - 8 - 5.7/1504=1 HG3 GLU 114 - HA3 GLY 339 lone 7 98 - 7 - 3862/8.0=1 HG3 GLU 67 - HA3 GLY 39 lone 7 71 - 10 - HB2 GLN 64 - HA3 GLY 39 lone 7 100 - 7 - 162/5.5=1 QG GLU 54 - HA3 GLY 39 lone 7 92 - 7 - 5.7/1504=1 HG3 GLU 114 - HA3 GLY 39 lone 7 98 - 7 - 3862/8.0=1 HG3 GLU 85 - HA3 GLY 339 lone 6 83 - 7 - 3035/8.0=1 HG3 GLU 85 - HA3 GLY 39 lone 6 83 - 7 - 3035/8.0=1 HG3 GLU 76 - HA3 GLY 339 lone 2 100 - 2 - HG3 GLU 76 - HA3 GLY 39 lone 2 100 - 2 - QB GLN 107 - HA3 GLY 39 lone 2 83 - 3 - QB GLN 107 - HA3 GLY 339 lone 2 83 - 3 - QG GLU 125 - HA3 GLY 39 lone 2 71 - 3 - QG GLU 125 - HA3 GLY 339 lone 2 71 - 3 - Peak 1503 from c13no.peaks (2.08, 4.06, 46.72 ppm; 4.63 A): 2 out of 26 assignments used, quality = 0.95: HB3 PRO 38 + HA3 GLY 39 OK 85 100 - 85 - 5.2=69, ~1534=8, 1509/1.8=8, 7.1/1501=7...(15) HB3 PRO 38 + HA3 GLY 339 OK 64 100 - 65 - 3.9/1514=10, 1074/5.0=9, ~113=8, 5.2/955=8...(22) HB2 GLU 41 - HA3 GLY 39 OK 26 68 - 38 - 8.5=16, 5.8/1511=5, 5.6/1504=5, 8.1/1501=5...(10) HG3 PRO 97 - HA3 GLY 339 OK 22 78 - 28 - 3.8/1500=10, 1.8/3408=4, 2.3/3383=3, 1509/1.8=2...(8) HG3 PRO 97 - HA3 GLY 39 OK 22 78 - 28 - 3.8/1500=10, 1.8/3408=4, 2.3/3383=3, 1509/1.8=2...(8) HG3 PRO 98 - HA3 GLY 339 OK 19 73 - 26 - 4.6/1500=8, ~640=4, 2.3/1556=3, ~1557=3...(8) HB2 GLU 41 - HA3 GLY 339 OK 19 68 - 28 - 5.8/1511=5, 5.6/1504=5, 8.1/1501=4, 8.9/1514=2...(13) HG3 PRO 98 - HA3 GLY 39 OK 19 73 - 26 - 4.6/1500=8, ~640=4, 2.3/1556=3, ~1557=3...(8) HB3 PRO 58 - HA3 GLY 339 lone 9 100 - 9 - HB3 PRO 58 - HA3 GLY 39 lone 9 100 - 9 - QB GLN 105 - HA3 GLY 339 lone 7 89 - 8 - 3603/3.0=1, 3.2/1514=1 QB GLN 105 - HA3 GLY 39 lone 7 89 - 8 - 3.2/1514=1, 3603/2.9=1 HB2 GLN 101 - HA3 GLY 339 lone 4 81 - 5 - 5.8/1504=2 HB2 GLN 101 - HA3 GLY 39 lone 4 81 - 5 - 5.8/1504=2 QG PRO 126 - HA3 GLY 39 lone 4 97 - 4 - QG PRO 126 - HA3 GLY 339 lone 4 97 - 4 - HG3 GLN 101 - HA3 GLY 339 lone 4 71 - 5 - 5.9/1504=2 HG3 GLN 101 - HA3 GLY 39 lone 4 71 - 5 - 5.9/1504=2 HB2 GLU 125 - HA3 GLY 39 lone 2 85 - 2 - HB2 GLU 125 - HA3 GLY 339 lone 2 85 - 2 - HB2 PRO 112 - HA3 GLY 339 lone 2 83 - 2 - HB2 PRO 112 - HA3 GLY 39 lone 2 83 - 2 - QB PRO 75 - HA3 GLY 39 lone 1 97 - 1 - QB PRO 75 - HA3 GLY 339 lone 1 97 - 1 - HG2 PRO 109 - HA3 GLY 339 lone 1 63 - 2 - HG2 PRO 109 - HA3 GLY 39 lone 1 63 - 2 - Peak 1504 from c13no.peaks (1.44, 4.06, 46.72 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.72: QB ALA 42 + HA3 GLY 39 OK 40 100 - 41 - 1510/1.8=9, 646/2.9=6, 33=4, 1517/5.2=4...(16) QB ALA 42 + HA3 GLY 339 OK 37 100 - 37 - 1510/1.8=9, 646/3.0=6, 33=3, 7.1/1511=3...(14) QB ALA 102 + HA3 GLY 339 OK 13 99 - 13 - 1510/1.8=3, 646/3.0=3, 1517/5.5=2, 1526/5.9=1 QB ALA 102 + HA3 GLY 39 OK 13 99 - 13 - 1510/1.8=3, 646/2.9=3, 1517/5.2=2, ~1594=1 QB ALA 55 - HA3 GLY 339 lone 10 99 - 10 - 1510/1.8=3, 646/3.0=2, 1517/5.5=1 QB ALA 55 - HA3 GLY 39 lone 10 99 - 10 - 1510/1.8=3, 646/2.9=2, 1517/5.2=1 HB3 LEU 118 - HA3 GLY 339 poor 9 68 - 13 - 1510/1.8=3, 646/3.0=2, 1517/5.5=2, 1526/5.9=1 HB3 LEU 118 - HA3 GLY 39 poor 9 68 - 13 - 1510/1.8=2, 646/2.9=2, 1517/5.2=2, 1526/5.9=1 ?HB3 LEU 73 - HA3 GLY 339 lone 3 71 - 3 - ?HB3 LEU 73 - HA3 GLY 39 lone 3 71 - 3 - Peak 1505 from c13no.peaks (3.87, 4.21, 46.72 ppm; 3.53 A): 2 out of 4 assignments used, quality = 0.89: HD2 PRO 40 + HA2 GLY 39 OK 76 81 - 95 - 3.7=86, 1.8/1506=19, ~1501=13, ~1555=8...(17) HD2 PRO 40 + HA2 GLY 339 OK 54 81 - 67 - 1.8/1506=14, ~1501=10, 1557=9, 1548/3.7=7...(21) QA GLY 128 - HA2 GLY 339 lone 0 63 - 1 - QA GLY 128 - HA2 GLY 39 lone 0 63 - 1 - Peak 1506 from c13no.peaks (3.70, 4.21, 46.72 ppm; 3.56 A): 2 out of 6 assignments used, quality = 0.99: HD3 PRO 40 + HA2 GLY 39 OK 95 99 - 96 - 3.7=89, 1.8/1505=21, 1501/1.8=20, 641/2.9=12...(19) HD3 PRO 40 + HA2 GLY 339 OK 74 99 - 74 - 1554=17, 1.8/1505=15, 1501/1.8=15, 641/3.0=11...(21) HA VAL 88 - HA2 GLY 339 lone 6 95 - 6 - 1501/1.8=1 HA VAL 88 - HA2 GLY 39 lone 5 95 - 5 - 1501/1.8=1 HD3 PRO 126 - HA2 GLY 339 lone 1 60 - 2 - HD3 PRO 126 - HA2 GLY 39 lone 1 60 - 2 - Peak 1507 from c13no.peaks (2.75, 4.21, 46.72 ppm; 5.01 A): 2 out of 12 assignments used, quality = 0.99: QB PRO 40 + HA2 GLY 39 OK 94 98 - 96 - 5.5=75, 2.9/1505=27, 2.9/1506=24, ~1501=18...(21) QB PRO 40 + HA2 GLY 339 OK 86 98 - 88 - 2.9/1505=19, 2.9/1506=18, ~1501=14, 18/3.7=13...(25) HA ARG 44 - HA2 GLY 39 OK 15 96 - 16 - 7.4/1510=4, 1511/1.8=2, 10/4.8=2, 730/6.6=1...(6) HA ARG 44 - HA2 GLY 339 OK 14 96 - 15 - 7.4/1510=3, 1511/1.8=2, 10/4.8=2, ~720=1...(6) HB3 TRP 72 - HA2 GLY 339 OK 11 87 - 13 - 1550/3.7=2, 1511/1.8=2, 10/4.8=1, 642/3.0=1 HB3 TRP 72 - HA2 GLY 39 OK 11 87 - 13 - 1550/3.7=2, 1511/1.8=2, 10/4.8=1, 642/2.9=1 HB3 ASP 120 - HA2 GLY 339 poor 7 68 - 11 - 4.6/619=2, 1.8/1492=2, 1485=1 HB3 ASP 120 - HA2 GLY 39 lone 7 68 - 10 - 4.6/619=2, 1.8/1492=1, 1485=1 HD3 ARG 78 - HA2 GLY 339 lone 7 65 - 10 - 2812/3.7=2, 642/3.0=2 HD3 ARG 78 - HA2 GLY 39 lone 6 65 - 10 - 2812/3.7=2, 642/2.9=1 HG2 GLN 64 - HA2 GLY 339 lone 5 85 - 6 - 1536/5.6=1 HG2 GLN 64 - HA2 GLY 39 lone 5 85 - 6 - Peak 1508 from c13no.peaks (2.27, 4.21, 46.72 ppm; 4.84 A): 4 out of 26 assignments used, quality = 1.00: HG2 PRO 40 + HA2 GLY 39 OK 95 100 - 95 - 5.6=64, 2.3/1505=28, 2.3/1506=25, ~1501=19...(19) HB2 PRO 38 + HA2 GLY 39 OK 90 100 - 90 - 5.2=79, 7.1/1505=9, ~1534=9, 1.8/1509=8...(13) HG2 PRO 40 + HA2 GLY 339 OK 88 100 - 88 - 2.3/1505=20, 2.3/1506=19, ~1501=15, 1542/3.7=13...(24) HB2 PRO 38 + HA2 GLY 339 OK 74 100 - 74 - 5/5.0=12, 3.9/1533=11, ~113=9, 5.2/955=8...(24) HB VAL 119 - HA2 GLY 339 OK 29 100 - 29 - 3962/5.0=13, 3960/6.5=3, 644/3.0=2, 1502/1.8=2...(7) HG2 PRO 97 - HA2 GLY 339 OK 29 93 - 32 - 3.8/1499=11, 3408/1.8=4, ~3383=3, 644/3.0=2...(9) HG2 PRO 97 - HA2 GLY 39 OK 29 93 - 31 - 3.8/1499=11, 3408/1.8=4, ~3383=3, 644/2.9=2...(9) HB VAL 119 - HA2 GLY 39 OK 27 100 - 27 - 3962/5.3=11, 3960/6.5=3, 644/2.9=2, 1502/1.8=2...(7) HG2 PRO 58 - HA2 GLY 339 OK 17 98 - 17 - 1542/3.7=2, 1543/3.7=1, 1547/4.8=1, 2.3/2147=1 HG2 PRO 58 - HA2 GLY 39 OK 16 98 - 16 - 1542/3.7=2, 1543/3.7=1, 1547/4.8=1, 2.3/2147=1 HB2 LEU 89 - HA2 GLY 339 lone 10 100 - 9 - 1888=2 HG3 GLU 67 - HA2 GLY 339 poor 9 90 - 10 - 1364=1 HB2 LEU 89 - HA2 GLY 39 lone 9 100 - 9 - 1888=2 HG3 GLU 67 - HA2 GLY 39 lone 9 90 - 10 - 1364=1 QG GLU 54 - HA2 GLY 339 lone 8 99 - 8 - 5.7/1510=1 HG3 GLU 114 - HA2 GLY 339 lone 8 100 - 8 - 3862/8.0=1 QG GLU 54 - HA2 GLY 39 lone 8 99 - 8 - 5.7/1510=1 HG3 GLU 114 - HA2 GLY 39 lone 7 100 - 7 - 3862/8.0=1 HG3 GLU 85 - HA2 GLY 339 lone 7 97 - 7 - 3035/8.0=1 HG3 GLU 85 - HA2 GLY 39 lone 7 97 - 7 - 3035/8.0=1 HB2 GLN 64 - HA2 GLY 339 lone 7 95 - 7 - 162/5.5=1 HB2 GLN 64 - HA2 GLY 39 lone 6 95 - 7 - HG3 GLU 76 - HA2 GLY 339 lone 3 93 - 3 - HG3 GLU 76 - HA2 GLY 39 lone 3 93 - 3 - QB GLN 107 - HA2 GLY 39 lone 2 60 - 3 - QB GLN 107 - HA2 GLY 339 lone 2 60 - 3 - Peak 1509 from c13no.peaks (2.08, 4.21, 46.72 ppm; 4.46 A): 4 out of 30 assignments used, quality = 0.98: HB3 PRO 38 + HA2 GLY 39 OK 81 100 - 81 - 5.2=62, 1503/1.8=9, ~1534=7, 7.1/1505=7...(15) HB3 PRO 38 + HA2 GLY 339 OK 62 100 - 63 - 3.9/1512=9, 1074/5.0=9, ~113=7, 5.2/955=7...(21) HG3 PRO 40 + HA2 GLY 39 OK 54 60 - 91 - 5.6=50, 2.3/1505=26, 2.3/1506=23, ~1501=17...(18) HG3 PRO 40 + HA2 GLY 339 OK 48 60 - 80 - 2.3/1505=18, 2.3/1506=18, ~1501=13, 2.2/1507=10...(22) HG3 PRO 97 - HA2 GLY 339 OK 21 87 - 25 - 3.8/1499=9, ~3408=3, 1503/1.8=2, ~3383=2...(9) HG3 PRO 97 - HA2 GLY 39 OK 21 87 - 24 - 3.8/1499=9, ~3408=3, 1503/1.8=2, ~3383=2...(9) HB2 GLU 41 - HA2 GLY 39 OK 21 57 - 36 - 8.5=15, 5.8/1507=5, 8.1/1505=5, 5.6/1510=5...(9) HG3 PRO 98 - HA2 GLY 339 OK 20 83 - 24 - 4.6/1499=8, ~640=4, 2.3/1557=4, ~1556=2...(7) HG3 PRO 98 - HA2 GLY 39 OK 20 83 - 24 - 4.6/1499=8, ~640=4, 2.3/1557=4, ~1556=2...(7) HB2 GLU 41 - HA2 GLY 339 OK 15 57 - 26 - 5.8/1507=5, 5.6/1510=4, 8.1/1505=3, 8.1/1506=3...(11) HB3 PRO 58 - HA2 GLY 339 lone 9 99 - 9 - 1503/1.8=1 HB3 PRO 58 - HA2 GLY 39 lone 9 99 - 9 - QB GLN 105 - HA2 GLY 339 lone 7 95 - 8 - 3603/3.0=1, 3.2/1533=1 QB GLN 105 - HA2 GLY 39 lone 7 95 - 7 - 3603/2.9=1 QB GLN 59 - HA2 GLY 39 lone 5 63 - 8 - 4.0/1533=1 QB GLN 59 - HA2 GLY 339 lone 5 63 - 8 - 4.0/1533=1 QG PRO 126 - HA2 GLY 39 lone 4 93 - 4 - QG PRO 126 - HA2 GLY 339 lone 4 93 - 4 - HB2 GLN 101 - HA2 GLY 339 lone 3 71 - 4 - 5.8/1510=1 HB2 GLN 101 - HA2 GLY 39 lone 3 71 - 4 - 5.8/1510=1 HG3 GLN 101 - HA2 GLY 339 lone 2 60 - 4 - 5.9/1510=1 HG3 GLN 101 - HA2 GLY 39 lone 2 60 - 4 - 5.9/1510=1 HB2 PRO 112 - HA2 GLY 339 lone 2 90 - 2 - HB2 GLU 125 - HA2 GLY 39 lone 2 76 - 2 - QB PRO 75 - HA2 GLY 339 lone 2 99 - 2 - HB2 PRO 112 - HA2 GLY 39 lone 2 90 - 2 - QB PRO 75 - HA2 GLY 39 lone 2 99 - 2 - HB2 GLU 125 - HA2 GLY 339 lone 2 76 - 2 - HG2 PRO 109 - HA2 GLY 339 lone 1 73 - 2 - HG2 PRO 109 - HA2 GLY 39 lone 1 73 - 2 - Peak 1510 from c13no.peaks (1.44, 4.21, 46.72 ppm; 4.60 A): 8 out of 10 assignments used, quality = 0.83: QB ALA 42 + HA2 GLY 39 OK 42 100 - 42 - 1504/1.8=11, 646/2.9=7, 8.8/1505=4, 7.1/1507=4...(14) QB ALA 42 + HA2 GLY 339 OK 38 100 - 38 - 1504/1.8=10, 646/3.0=7, 7.1/1507=4, 1517/5.5=3...(14) QB ALA 102 + HA2 GLY 339 OK 14 99 - 14 - 1504/1.8=4, 646/3.0=3, 1517/5.5=2, 1526/5.9=1 QB ALA 102 + HA2 GLY 39 OK 14 99 - 14 - 1504/1.8=4, 646/2.9=3, 1517/5.2=2, ~1594=1 QB ALA 55 + HA2 GLY 339 OK 11 99 - 11 - 1504/1.8=3, 646/3.0=2, 1517/5.5=1, 1526/5.9=1 QB ALA 55 + HA2 GLY 39 OK 11 99 - 11 - 1504/1.8=3, 646/2.9=2, 1517/5.2=1 HB3 LEU 118 + HA2 GLY 339 OK 11 68 - 16 - 1504/1.8=3, 646/3.0=2, 1517/5.5=2, 1526/5.9=1 HB3 LEU 118 + HA2 GLY 39 OK 11 68 - 16 - 1504/1.8=3, 646/2.9=2, 1517/5.2=2, 1526/5.9=1 ?HB3 LEU 73 - HA2 GLY 339 lone 3 71 - 4 - ?HB3 LEU 73 - HA2 GLY 39 lone 3 71 - 4 - Peak 1511 from c13no.peaks (2.75, 4.06, 46.72 ppm; 5.15 A): 2 out of 12 assignments used, quality = 0.99: QB PRO 40 + HA3 GLY 39 OK 95 98 - 97 - 5.5=81, 2.9/1501=25, ~1505=20, ~1506=18...(23) QB PRO 40 + HA3 GLY 339 OK 88 98 - 90 - 2.9/1501=19, ~1505=14, ~1506=14, 18/3.7=14...(28) HA ARG 44 - HA3 GLY 39 OK 18 96 - 19 - 7.4/1504=4, 10/4.8=2, 1507/1.8=2, 2.9/720=2...(7) HA ARG 44 - HA3 GLY 339 OK 16 96 - 17 - 7.4/1504=4, 1507/1.8=2, 10/4.8=2, 2.9/720=2...(7) HB3 TRP 72 - HA3 GLY 339 OK 14 87 - 16 - 3.8/53=3, 1550/3.7=2, 1507/1.8=2, 10/4.8=2...(6) HB3 TRP 72 - HA3 GLY 39 OK 13 87 - 15 - 3.8/53=3, 1550/3.7=2, 1507/1.8=2, 10/4.8=1...(6) HD3 ARG 78 - HA3 GLY 339 poor 7 65 - 10 - 2812/3.7=2, 642/3.0=2, 1507/1.8=1 HD3 ARG 78 - HA3 GLY 39 lone 6 65 - 10 - 2812/3.7=2, 642/2.9=2, 1507/1.8=1 HG2 GLN 64 - HA3 GLY 339 lone 6 85 - 7 - 1536/5.6=1 HB3 ASP 120 - HA3 GLY 339 lone 6 68 - 9 - ~1492=2, 1485/1.8=1 HG2 GLN 64 - HA3 GLY 39 lone 6 85 - 7 - 1536/5.6=1 HB3 ASP 120 - HA3 GLY 39 lone 6 68 - 8 - ~1492=1, 1485/1.8=1 Peak 1512 from c13no.peaks (8.60, 4.21, 46.72 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.90: H GLY 39 + HA2 GLY 39 OK 78 78 - 100 - 2.9=100 H GLY 39 + HA2 GLY 339 OK 55 78 - 71 - 1513/1.8=12, 2.9/955=11, 638=10, 641/3.7=9...(26) H CYS 69 - HA2 GLY 339 lone 9 96 - 9 - 1513/1.8=2 H CYS 69 - HA2 GLY 39 lone 8 96 - 9 - 1513/1.8=2 H GLU 60 - HA2 GLY 339 lone 7 78 - 9 - 1513/1.8=1 H GLU 60 - HA2 GLY 39 lone 7 78 - 9 - 1513/1.8=1 H GLN 105 - HA2 GLY 339 lone 4 76 - 6 - H GLN 105 - HA2 GLY 39 lone 4 76 - 6 - H LEU 65 - HA2 GLY 339 lone 2 63 - 2 - H LEU 65 - HA2 GLY 39 lone 1 63 - 2 - Peak 1513 from c13no.peaks (8.60, 4.06, 46.72 ppm; 3.97 A): 3 out of 10 assignments used, quality = 0.91: H GLY 39 + HA3 GLY 39 OK 78 78 - 100 - 2.9=100 H GLY 39 + HA3 GLY 339 OK 55 78 - 70 - 1512/1.8=12, 2.9/955=11, 641/3.7=9, 639=9...(26) H CYS 69 + HA3 GLY 339 OK 10 96 - 11 - 1512/1.8=2, 4.3/800=1, 4.3/197=1 H CYS 69 - HA3 GLY 39 poor 10 96 - 10 - 1512/1.8=2 H GLU 60 - HA3 GLY 339 lone 6 78 - 7 - 1512/1.8=2 H GLU 60 - HA3 GLY 39 lone 6 78 - 7 - 1512/1.8=2 H GLN 105 - HA3 GLY 339 lone 5 76 - 6 - H GLN 105 - HA3 GLY 39 lone 4 76 - 6 - H LEU 65 - HA3 GLY 339 lone 2 63 - 2 - H LEU 65 - HA3 GLY 39 lone 1 63 - 2 - Peak 1514 from c13no.peaks (8.57, 4.06, 46.72 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: H GLY 39 + HA3 GLY 39 OK 99 99 - 100 - 2.9=100 H GLY 39 + HA3 GLY 339 OK 77 99 - 78 - 638/1.8=13, 641/3.7=13, 2.9/955=12, 639=11...(28) H CYS 69 - HA3 GLY 339 OK 10 90 - 11 - 1533/1.8=1, 4.3/800=1, 4.3/197=1 H CYS 69 - HA3 GLY 39 poor 10 90 - 11 - 1533/1.8=1, 4.3/800=1, 4.3/197=1 H GLU 60 - HA3 GLY 339 lone 9 99 - 8 - 1533/1.8=2 H GLU 60 - HA3 GLY 39 lone 8 99 - 8 - 1533/1.8=2 H GLN 105 - HA3 GLY 339 lone 8 100 - 7 - 1533/1.8=1 H GLN 105 - HA3 GLY 39 lone 7 100 - 7 - 1533/1.8=1 H SER 79 - HA3 GLY 339 lone 1 57 - 1 - H SER 79 - HA3 GLY 39 lone 1 57 - 1 - Peak 1517 from c13no.peaks (1.45, 2.27, 32.81 ppm; 4.45 A): 6 out of 10 assignments used, quality = 0.68: QB ALA 42 + HB2 PRO 38 OK 25 99 - 25 - 1526/2.2=6, 646/3.9=6, 1504/5.2=5, 1510/5.2=5 QB ALA 42 + HB2 PRO 338 OK 24 99 - 24 - 1526/2.2=6, 646/4.1=5, 1504/5.5=4, 1510/5.5=4 HB3 LEU 118 + HB2 PRO 338 OK 15 89 - 17 - 6.5/1518=3, 1526/2.2=3, 3.1/1518=2, 646/4.1=2...(8) HB3 LEU 118 + HB2 PRO 38 OK 15 89 - 17 - 6.5/1518=3, 1526/2.2=3, 3.1/1518=2, 646/3.9=2...(8) QB ALA 102 + HB2 PRO 38 OK 12 100 - 12 - 1526/2.2=3, 646/3.9=3, 1504/5.2=2, 1510/5.2=2 QB ALA 102 + HB2 PRO 338 OK 12 100 - 12 - 1526/2.2=3, 646/4.1=3, 1504/5.5=2, 1510/5.5=2 QB ALA 55 - HB2 PRO 338 lone 9 90 - 10 - 1526/2.2=2, 646/4.1=2, 1510/5.5=1, 1504/5.5=1 QB ALA 55 - HB2 PRO 38 lone 9 90 - 10 - 1526/2.2=2, 646/3.9=2, 1510/5.2=1, 1504/5.2=1 ?HB3 LEU 73 - HB2 PRO 338 lone 2 70 - 3 - ?HB3 LEU 73 - HB2 PRO 38 lone 2 70 - 3 - Peak 1518 from c13no.peaks (0.96, 2.27, 32.81 ppm; 4.57 A): 4 out of 12 assignments used, quality = 0.63: QG2 VAL 119 + HB2 PRO 338 OK 27 68 - 40 - ~3962=13, ~3960=4, 1759/2.9=3, ~3959=3...(14) QG2 VAL 119 + HB2 PRO 38 OK 27 68 - 39 - ~3962=13, ~3960=4, 1759/2.9=3, ~3959=3...(14) QD2 LEU 68 + HB2 PRO 338 OK 17 97 - 17 - ~2485=2, ~2501=2, 2.1/7=2, ~1523=2...(10) QD2 LEU 68 + HB2 PRO 38 OK 16 97 - 17 - ~2485=2, ~2501=2, 2.1/7=2, ~1523=2...(10) QD1 LEU 118 - HB2 PRO 338 poor 9 68 - 13 - 3.1/1517=4, ~1526=1, 4.9/1309=1, 6.2/544=1 QD1 LEU 118 - HB2 PRO 38 poor 9 68 - 13 - 3.1/1517=4, ~1526=1, 6.2/544=1 HG LEU 65 - HB2 PRO 338 lone 4 83 - 4 - HG LEU 65 - HB2 PRO 38 lone 3 83 - 4 - ?HB3 LEU 73 - HB2 PRO 38 lone 1 100 - 1 - ?HB3 LEU 73 - HB2 PRO 338 lone 1 100 - 1 - QD1 LEU 93 - HB2 PRO 38 lone 1 76 - 2 - QD1 LEU 93 - HB2 PRO 338 lone 1 76 - 2 - Peak 1519 from c13no.peaks (3.94, 2.08, 32.81 ppm; 3.21 A): 2 out of 32 assignments used, quality = 0.99: QD PRO 38 + HB3 PRO 38 OK 97 97 - 100 - 2.9=100 QD PRO 38 + HB3 PRO 338 OK 69 97 - 72 - 1532/2.2=11, 1520/2.3=9, 8/1.8=9, 3.4/1074=7...(29) HA ALA 115 - HB2 PRO 412 OK 18 87 - 20 - ~3804=3, ~3742=3, 3889=2, ~1683=2...(7) HA ALA 115 - HB2 PRO 112 OK 16 87 - 19 - ~3742=3, ~3804=3, 3889=2, ~1683=2...(8) HA ALA 116 - HB2 PRO 412 OK 11 78 - 15 - 2.1/1620=2, ~3805=2, 3889=1, ~3813=1...(7) HA ALA 116 - HB2 PRO 112 OK 11 78 - 14 - 2.1/1620=2, ~3805=2, 3889=1, ~3813=1...(6) HA LEU 89 - HB2 PRO 412 OK 11 87 - 13 - ~3811=2, ~3813=1, ~3805=1, ~3787=1 HA LEU 89 - HB2 PRO 112 OK 11 87 - 12 - ~3811=1, ~3813=1, ~3805=1, ~3787=1 HA LEU 89 - HB3 PRO 338 lone 6 100 - 6 - 8/1.8=1 HA LEU 89 - HB3 PRO 38 lone 6 100 - 5 - 8/1.8=1 HA GLN 59 - HB2 PRO 412 lone 5 70 - 8 - HA GLN 59 - HB2 PRO 112 lone 5 70 - 8 - HA LEU 65 - HB2 PRO 412 lone 5 66 - 8 - ~3787=2, 3.7/3793=1, ~3779=1 HA LEU 65 - HB2 PRO 112 lone 5 66 - 7 - ~3787=1, 3.7/3793=1, ~3779=1 HA ALA 116 - HB3 PRO 338 lone 5 95 - 5 - HA ALA 116 - HB3 PRO 38 lone 5 95 - 5 - QA GLY 106 - HB2 PRO 412 lone 5 76 - 6 - ~526=1 QA GLY 106 - HB2 PRO 112 lone 4 76 - 6 - ~526=1 HA ALA 115 - HB3 PRO 338 lone 3 100 - 3 - HA ALA 115 - HB3 PRO 38 lone 2 100 - 2 - HA GLN 82 - HB2 PRO 412 lone 2 75 - 3 - ~1059=1 HA GLN 82 - HB2 PRO 112 lone 2 75 - 3 - ~1059=1 HA LEU 65 - HB3 PRO 338 lone 2 83 - 2 - QD PRO 38 - HB2 PRO 412 lone 2 81 - 2 - HA LEU 65 - HB3 PRO 38 lone 2 83 - 2 - QD PRO 38 - HB2 PRO 112 lone 2 81 - 2 - HA GLN 59 - HB3 PRO 338 lone 2 87 - 2 - HA GLN 59 - HB3 PRO 38 lone 2 87 - 2 - QA GLY 106 - HB3 PRO 338 lone 1 93 - 1 - QA GLY 106 - HB3 PRO 38 lone 1 93 - 1 - HA GLN 82 - HB3 PRO 338 lone 1 92 - 1 - HA GLN 82 - HB3 PRO 38 lone 1 92 - 1 - Peak 1520 from c13no.peaks (4.52, 3.93, 51.25 ppm; 3.99 A): 2 out of 8 assignments used, quality = 1.00: HA PRO 38 + QD PRO 38 OK 100 100 - 100 - 3.4=100 HA PRO 38 + QD PRO 338 OK 88 100 - 89 - 4=18, 3/2.0=16, 5/2.9=14, 2.3/8=13...(29) HA CYS 49 - QD PRO 338 lone 4 99 - 4 - HA CYS 49 - QD PRO 38 lone 4 99 - 4 - HA ALA 95 - QD PRO 338 lone 2 68 - 3 - HA ALA 95 - QD PRO 38 lone 2 68 - 3 - HA LEU 87 - QD PRO 338 lone 1 63 - 2 - HA LEU 87 - QD PRO 38 lone 1 63 - 2 - Peak 1521 from c13no.peaks (4.93, 3.93, 51.25 ppm; 2.63 A): 2 out of 2 assignments used, quality = 0.80: HA ASP 37 + QD PRO 38 OK 57 100 - 57 - 3.5=43, 1522/2.0=8, 3.0/1497=6, 3.0/1530=6...(7) HA ASP 37 + QD PRO 338 OK 53 100 - 53 - 1475=22, 1522/2.0=7, 3.0/1497=5, 3.0/1530=5...(20) Peak 1522 from c13no.peaks (4.93, 2.04, 26.98 ppm; 3.78 A): 2 out of 4 assignments used, quality = 0.91: HA ASP 37 + QG PRO 38 OK 73 100 - 73 - 5.2=38, 1521/2.0=25, ~1530=8, ~1497=8...(13) HA ASP 37 + QG PRO 338 OK 67 100 - 67 - 1521/2.0=23, 3.5/1532=10, 4.8/3=7, ~1530=6...(20) HA ASP 37 - HG LEU 368 lone 6 99 - 6 - 3.5/1532=2, ~2485=1, 4.8/1523=1 HA ASP 37 - HG LEU 68 lone 6 99 - 6 - 3.5/1532=2, ~2485=1 Peak 1523 from c13no.peaks (4.52, 2.04, 26.98 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: HA PRO 38 + QG PRO 38 OK 100 100 - 100 - 3.5=100 HA PRO 38 + QG PRO 338 OK 78 100 - 79 - 3=17, 5/2.2=14, 1520/2.0=13, 1074/2.2=12...(24) HA PRO 38 - HG LEU 368 OK 13 99 - 13 - 3=3, ~1518=2, 2.3/7=2, 3.4/1532=1...(6) HA PRO 38 - HG LEU 68 OK 13 99 - 13 - 3=2, ~1518=2, 2.3/7=2, 3.4/1532=1...(6) HA CYS 49 - QG PRO 338 lone 3 99 - 3 - HA CYS 49 - QG PRO 38 lone 3 99 - 3 - HA ALA 95 - QG PRO 338 lone 3 68 - 4 - 2.1/1528=1 HA ALA 95 - HG LEU 68 lone 3 66 - 4 - 2.1/1528=1 HA ALA 95 - QG PRO 38 lone 3 68 - 4 - 2.1/1528=1 HA ALA 95 - HG LEU 368 lone 3 66 - 4 - 2.1/1528=1 HA CYS 49 - HG LEU 368 lone 2 98 - 2 - HA CYS 49 - HG LEU 68 lone 2 98 - 2 - HA LEU 87 - HG LEU 368 lone 1 61 - 2 - HA LEU 87 - HG LEU 68 lone 1 61 - 2 - HA LEU 87 - QG PRO 338 lone 1 63 - 2 - HA LEU 87 - QG PRO 38 lone 1 63 - 2 - Peak 1524 from c13no.peaks (3.93, 2.04, 26.98 ppm; 2.71 A): 2 out of 32 assignments used, quality = 1.00: QD PRO 38 + QG PRO 38 OK 100 100 - 100 - 2.0=100 QD PRO 38 + QG PRO 338 OK 63 100 - 63 - 1532=15, 2.9/7=6, 8/2.2=6, 3.4/3=5...(28) HA LEU 65 - HG LEU 368 OK 11 90 - 13 - 2378/2.1=5, 166/2.1=2, ~2505=1, ~2535=1 HA LEU 65 - HG LEU 68 OK 11 90 - 12 - 2378/2.1=5, 166/2.1=1, ~2505=1, ~2535=1 QD PRO 38 - HG LEU 368 lone 10 99 - 10 - 1532=2, 2485/2.1=2 QD PRO 38 - HG LEU 68 lone 9 99 - 10 - 1532=2, 2485/2.1=2 HA LEU 89 - HG LEU 368 lone 4 99 - 4 - HA LEU 89 - QG PRO 338 lone 4 100 - 4 - HA LEU 89 - QG PRO 38 lone 4 100 - 4 - HA LEU 89 - HG LEU 68 lone 4 99 - 4 - HA ALA 116 - HG LEU 368 lone 4 97 - 4 - HA ALA 116 - HG LEU 68 lone 3 97 - 3 - HA ALA 116 - QG PRO 338 lone 3 99 - 3 - HA ALA 116 - QG PRO 38 lone 3 99 - 3 - HA LEU 65 - QG PRO 338 lone 2 92 - 2 - HA LEU 65 - QG PRO 38 lone 2 92 - 2 - HA GLN 59 - HG LEU 368 lone 2 74 - 2 - HA GLN 59 - HG LEU 68 lone 2 74 - 2 - HA ALA 115 - QG PRO 338 lone 1 100 - 1 - HA ALA 115 - QG PRO 38 lone 1 100 - 1 - HA ALA 115 - HG LEU 368 lone 1 99 - 1 - HA ALA 115 - HG LEU 68 lone 1 99 - 1 - HA GLN 59 - QG PRO 338 lone 1 76 - 1 - HA GLN 59 - QG PRO 38 lone 1 76 - 1 - QA GLY 106 - HG LEU 368 lone 1 83 - 1 - HA GLN 82 - HG LEU 368 lone 0 81 - 1 - HA GLN 82 - HG LEU 68 lone 0 81 - 1 - QA GLY 106 - HG LEU 68 lone 0 83 - 1 - QA GLY 106 - QG PRO 338 lone 0 85 - 0 - QA GLY 106 - QG PRO 38 lone 0 85 - 0 - HA GLN 82 - QG PRO 338 lone 0 83 - 0 - HA GLN 82 - QG PRO 38 lone 0 83 - 0 - Peak 1525 from c13no.peaks (2.26, 2.04, 26.98 ppm; 2.58 A): 2 out of 48 assignments used, quality = 1.00: HB2 PRO 38 + QG PRO 38 OK 100 100 - 100 - 2.2=100 HB2 PRO 38 + QG PRO 338 OK 56 100 - 57 - 7=13, 2.3/3=7, 2.9/1532=6, 8/2.0=5...(22) HB VAL 119 - QG PRO 338 OK 15 99 - 16 - 3962/3.5=5, 3960/2.0=3, ~1518=2, 1073/2.2=1...(6) HB VAL 119 - QG PRO 38 OK 15 99 - 15 - 3962/3.5=5, 3960/2.0=3, ~1518=2, 1073/2.2=1...(6) HG3 GLU 67 - HG LEU 368 OK 15 97 - 15 - 2449/8.6=3, ~2458=2, 5.2/2528=2, 2451/2.1=1...(7) HG2 PRO 40 - QG PRO 338 OK 11 100 - 11 - 16/8.5=2, 1073/2.2=1 HG3 GLU 67 - HG LEU 68 OK 11 97 - 11 - ~2458=2, 5.2/2528=2, ~2464=2, 2451/2.1=2 HB2 PRO 38 - HG LEU 368 lone 8 99 - 8 - 7=2, 1518/2.1=1, 2.3/3=1 HB2 PRO 38 - HG LEU 68 lone 8 99 - 8 - 7=2, 1518/2.1=1, 2.3/3=1 HG2 PRO 40 - QG PRO 38 lone 7 100 - 7 - 1547/8.7=1 HG2 PRO 58 - HG LEU 368 lone 7 99 - 7 - HG2 PRO 58 - HG LEU 68 lone 6 99 - 6 - HB2 GLN 64 - HG LEU 368 lone 5 79 - 6 - HB2 LEU 89 - QG PRO 338 lone 4 100 - 4 - HB2 LEU 89 - QG PRO 38 lone 4 100 - 4 - HB2 GLN 64 - HG LEU 68 lone 4 79 - 5 - HG2 PRO 58 - QG PRO 338 lone 4 100 - 4 - HG2 PRO 58 - QG PRO 38 lone 4 100 - 4 - HG2 PRO 97 - QG PRO 338 lone 3 78 - 4 - HG2 PRO 97 - QG PRO 38 lone 3 78 - 4 - HB2 LEU 89 - HG LEU 368 lone 2 99 - 2 - HB VAL 119 - HG LEU 368 lone 2 97 - 2 - QG GLU 54 - QG PRO 338 lone 2 100 - 2 - QG GLU 54 - QG PRO 38 lone 2 100 - 2 - HG3 GLU 67 - QG PRO 338 lone 2 99 - 2 - HB VAL 119 - HG LEU 68 lone 2 97 - 2 - HG2 PRO 97 - HG LEU 368 lone 2 76 - 2 - HB2 LEU 89 - HG LEU 68 lone 1 99 - 2 - HG3 GLU 67 - QG PRO 38 lone 1 99 - 1 - HG2 PRO 97 - HG LEU 68 lone 1 76 - 2 - HG2 PRO 40 - HG LEU 368 lone 1 99 - 1 - HG3 GLU 114 - QG PRO 338 lone 1 99 - 1 - HG2 PRO 40 - HG LEU 68 lone 1 99 - 1 - HG3 GLU 114 - QG PRO 38 lone 1 99 - 1 - QG GLU 54 - HG LEU 368 lone 1 99 - 1 - HB2 GLN 64 - QG PRO 338 lone 1 81 - 1 - QG GLU 54 - HG LEU 68 lone 1 99 - 1 - HB2 GLN 64 - QG PRO 38 lone 1 81 - 1 - HG3 GLU 114 - HG LEU 368 lone 1 97 - 1 - HG3 GLU 85 - HG LEU 368 lone 1 99 - 1 - HG3 GLU 85 - QG PRO 338 lone 1 100 - 1 - HG3 GLU 85 - QG PRO 38 lone 1 100 - 1 - HG3 GLU 114 - HG LEU 68 lone 0 97 - 0 - HG3 GLU 85 - HG LEU 68 lone 0 99 - 0 - HG3 GLU 76 - QG PRO 338 lone 0 78 - 0 - HG3 GLU 76 - QG PRO 38 lone 0 78 - 0 - HG3 GLU 76 - HG LEU 368 lone 0 76 - 0 - HG3 GLU 76 - HG LEU 68 lone 0 76 - 0 - Peak 1526 from c13no.peaks (1.44, 2.04, 26.98 ppm; 3.87 A): 0 out of 20 assignments used, low quality = 0.33: QB ALA 42 - QG PRO 38 OK 18 100 - 18 - 1517/2.2=5, 646/4.8=3, 1504/5.9=3, 1510/5.9=3 QB ALA 42 - QG PRO 338 OK 18 100 - 18 - 1517/2.2=5, 646/4.8=3, 1504/5.9=3, 1510/5.9=3 QB ALA 42 - HG LEU 368 lone 10 99 - 10 - 4.6/1528=3, ~1582=2 QB ALA 42 - HG LEU 68 lone 9 99 - 9 - 4.6/1528=3, ~1582=1 QB ALA 102 - QG PRO 338 lone 9 100 - 9 - 1517/2.2=3, 646/4.8=2, 1504/5.9=1, 1510/5.9=1 QB ALA 102 - QG PRO 38 lone 9 100 - 9 - 1517/2.2=3, 646/4.8=2, 1504/5.9=1, 1510/5.9=1 HB3 LEU 118 - QG PRO 338 lone 7 78 - 9 - 1517/2.2=3, 646/4.8=1, ~1518=1 HB3 LEU 118 - QG PRO 38 lone 7 78 - 9 - 1517/2.2=3, 646/4.8=1, ~1518=1 QB ALA 55 - QG PRO 338 lone 6 97 - 6 - 1517/2.2=2, 646/4.8=1 QB ALA 55 - QG PRO 38 lone 6 97 - 6 - 1517/2.2=2, 646/4.8=1 QB ALA 55 - HG LEU 368 lone 4 95 - 5 - 1706/8.2=2 QB ALA 55 - HG LEU 68 lone 4 95 - 4 - 1706/8.5=1 QB ALA 102 - HG LEU 368 lone 3 99 - 3 - QB ALA 102 - HG LEU 68 lone 3 99 - 3 - ?HB3 LEU 73 - QG PRO 338 lone 2 71 - 3 - ?HB3 LEU 73 - QG PRO 38 lone 2 71 - 2 - HB3 LEU 118 - HG LEU 68 lone 1 76 - 2 - HB3 LEU 118 - HG LEU 368 lone 1 76 - 2 - ?HB3 LEU 73 - HG LEU 68 lone 0 69 - 0 - ?HB3 LEU 73 - HG LEU 368 lone 0 69 - 0 - Peak 1527 from c13no.peaks (1.52, 2.04, 26.98 ppm; 3.84 A): 2 out of 40 assignments used, quality = 0.99: HB3 LEU 68 + HG LEU 68 OK 96 96 - 100 - 3.0=100 HB3 LEU 68 + HG LEU 368 OK 85 96 - 89 - 2490/2.1=13, 2492=12, 2489/2.1=11, 1.8/199=10...(34) HG3 ARG 70 - HG LEU 368 OK 18 99 - 18 - 2503/2.1=3, 2502/2.1=2, 2493/3.0=2, ~2505=2...(8) HB3 LEU 68 - QG PRO 338 OK 18 97 - 18 - 2492=3, 1.8/199=2, 3.1/2501=2, ~1518=2...(7) HB3 LEU 68 - QG PRO 38 OK 17 97 - 18 - 2492=3, 1.8/199=2, 3.1/2501=2, ~1518=2...(7) HG3 ARG 70 - HG LEU 68 OK 17 99 - 17 - 2503/2.1=2, 2502/2.1=2, ~2505=2, 2493/3.0=1...(8) HB2 LEU 96 - HG LEU 368 poor 10 83 - 12 - 914/3.7=1, 2502/2.1=1 HB2 LEU 96 - HG LEU 68 poor 9 83 - 11 - HB3 ARG 78 - HG LEU 368 lone 9 99 - 9 - 4.6/2528=1, 2502/2.1=1, 2503/2.1=1 HB2 ARG 44 - HG LEU 368 poor 8 74 - 11 - 5.8/1528=2, 2503/2.1=1, ~2507=1, ~2497=1 HB2 ARG 44 - HG LEU 68 poor 8 74 - 11 - 5.8/1528=2, 2503/2.1=1, ~2507=1, ~2497=1 HB3 ARG 78 - HG LEU 68 lone 8 99 - 8 - 4.6/2528=1, 2502/2.1=1, 2503/2.1=1 QB ALA 117 - HG LEU 368 lone 6 99 - 6 - QB ALA 117 - HG LEU 68 lone 5 99 - 5 - HB2 LEU 96 - QG PRO 338 lone 4 85 - 5 - HB2 LEU 96 - QG PRO 38 lone 4 85 - 5 - HB3 LYS 80 - HG LEU 368 lone 3 64 - 5 - HB3 LYS 80 - HG LEU 68 lone 3 64 - 5 - QB ALA 117 - QG PRO 338 lone 3 100 - 3 - QB ALA 117 - QG PRO 38 lone 3 100 - 3 - QG ARG 108 - HG LEU 68 lone 3 99 - 3 - QG ARG 108 - HG LEU 368 lone 2 99 - 2 - QB ALA 63 - HG LEU 368 lone 2 71 - 3 - QB ALA 63 - HG LEU 68 lone 2 71 - 3 - HB2 ARG 44 - QG PRO 38 lone 2 76 - 3 - HB2 ARG 44 - QG PRO 338 lone 2 76 - 2 - HG3 ARG 70 - QG PRO 338 lone 1 100 - 1 - HG3 ARG 70 - QG PRO 38 lone 1 100 - 1 - HB3 ARG 78 - QG PRO 338 lone 1 100 - 1 - HB3 ARG 78 - QG PRO 38 lone 1 100 - 1 - QB ALA 63 - QG PRO 338 lone 1 73 - 1 - QB ALA 63 - QG PRO 38 lone 0 73 - 1 - QG ARG 108 - QG PRO 338 lone 0 100 - 0 - QG ARG 108 - QG PRO 38 lone 0 100 - 0 - HB3 LYS 80 - QG PRO 338 lone 0 65 - 1 - HB3 LYS 80 - QG PRO 38 lone 0 65 - 1 - ?HB3 LEU 73 - HG LEU 368 lone 0 57 - 1 - ?HB3 LEU 73 - HG LEU 68 lone 0 57 - 1 - ?HB3 LEU 73 - QG PRO 338 lone 0 59 - 0 - ?HB3 LEU 73 - QG PRO 38 lone 0 59 - 0 - Peak 1528 from c13no.peaks (1.61, 2.04, 26.98 ppm; 3.84 A): 4 out of 32 assignments used, quality = 0.48: QB ALA 43 + HG LEU 68 OK 18 99 - 18 - 1633/2.1=7, ~1582=3, 4.6/1526=1, ~809=1...(6) QB ALA 43 + HG LEU 368 OK 18 99 - 18 - 1633/2.1=8, ~1582=3, 4.6/1526=2, ~809=1...(6) QG ARG 66 + HG LEU 368 OK 13 79 - 16 - 2504/2.1=4, 4.2/2527=2, 7.7/2528=2, ~2496=2...(7) QG ARG 66 + HG LEU 68 OK 11 79 - 14 - 2504/2.1=4, 4.2/2527=2, 7.7/2528=2, 8.6/194=1...(6) QB ALA 43 - QG PRO 38 lone 7 100 - 7 - 4.6/1526=3, 1631/8.7=2 QB ALA 43 - QG PRO 338 lone 7 100 - 7 - 4.6/1526=3, 1631/8.5=1 QB ALA 95 - HG LEU 68 lone 5 99 - 5 - QB ALA 95 - HG LEU 368 lone 5 99 - 5 - QB ALA 95 - QG PRO 338 lone 4 100 - 4 - QB ALA 95 - QG PRO 38 lone 4 100 - 4 - QG ARG 48 - HG LEU 368 lone 3 98 - 3 - 2504/2.1=1 QG ARG 48 - HG LEU 68 lone 3 98 - 3 - 2504/2.1=1 HG2 LYS 80 - HG LEU 368 lone 3 96 - 3 - HG2 LYS 80 - HG LEU 68 lone 2 96 - 3 - HG LEU 45 - HG LEU 368 lone 2 99 - 2 - 2504/2.1=1 HG LEU 45 - HG LEU 68 lone 2 99 - 2 - 2504/2.1=1 QG ARG 74 - HG LEU 68 lone 1 66 - 2 - QG ARG 74 - HG LEU 368 lone 1 66 - 2 - 2504/2.1=1 QG ARG 66 - QG PRO 338 lone 1 81 - 2 - QG ARG 66 - QG PRO 38 lone 1 81 - 2 - QG ARG 48 - QG PRO 338 lone 1 99 - 1 - QG ARG 48 - QG PRO 38 lone 1 99 - 1 - HG LEU 45 - QG PRO 38 lone 1 100 - 1 - HG LEU 45 - QG PRO 338 lone 1 100 - 1 - HG2 LYS 80 - QG PRO 338 lone 1 97 - 1 - HG2 LYS 80 - QG PRO 38 lone 1 97 - 1 - QG ARG 74 - QG PRO 338 lone 0 68 - 1 - QG ARG 74 - QG PRO 38 lone 0 68 - 1 - ?HB3 LEU 73 - HG LEU 68 lone 0 45 - 0 - ?HB3 LEU 73 - HG LEU 368 lone 0 45 - 0 - ?HB3 LEU 73 - QG PRO 338 lone 0 47 - 0 - ?HB3 LEU 73 - QG PRO 38 lone 0 47 - 0 - Peak 1529 from c13no.peaks (2.79, 3.93, 51.25 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.99: HB2 ASP 37 + QD PRO 38 OK 94 100 - 94 - 4.4=86, 3.0/1521=22, 1.8/1530=19, ~1522=10...(11) HB2 ASP 37 + QD PRO 338 OK 78 100 - 78 - 3.0/1521=21, 1497=20, 1.8/1530=16, 1482/3.5=13...(17) HB2 ASP 120 - QD PRO 338 OK 12 90 - 13 - 4.1/624=3, 1489/2.9=2, 7.3/3960=1, 6.6/3959=1...(6) HB2 ASP 120 - QD PRO 38 OK 11 90 - 12 - 4.1/624=3, 7.3/3960=1, 1489/2.9=1, 6.6/3959=1 QB TYR 52 - QD PRO 338 lone 4 100 - 4 - QB TYR 52 - QD PRO 38 lone 4 100 - 4 - HD3 ARG 78 - QD PRO 338 lone 3 90 - 3 - 642/5.0=1 HD3 ARG 78 - QD PRO 38 lone 3 90 - 3 - 642/5.0=1 HB3 TRP 72 - QD PRO 338 lone 2 71 - 3 - HB3 TRP 72 - QD PRO 38 lone 2 71 - 3 - Peak 1530 from c13no.peaks (2.62, 3.93, 51.25 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.96: HB3 ASP 37 + QD PRO 38 OK 88 93 - 94 - 4.4=85, 3.0/1521=22, 1.8/1497=19, ~1522=10...(10) HB3 ASP 37 + QD PRO 338 OK 72 93 - 77 - 3.0/1521=21, 1476=18, 1.8/1497=16, 1477/3.5=12...(17) HB3 PHE 50 - QD PRO 338 lone 3 97 - 3 - HB3 PHE 50 - QD PRO 38 lone 3 97 - 3 - HB2 CYS 69 - QD PRO 338 lone 3 73 - 4 - HB2 CYS 69 - QD PRO 38 lone 3 73 - 4 - HD3 ARG 44 - QD PRO 338 lone 1 89 - 1 - HD3 ARG 44 - QD PRO 38 lone 1 89 - 1 - HG2 MET 83 - QD PRO 338 lone 0 57 - 1 - HG2 MET 83 - QD PRO 38 lone 0 57 - 1 - Peak 1531 from c13no.peaks (2.26, 3.93, 51.25 ppm; 3.51 A): 2 out of 24 assignments used, quality = 1.00: HB2 PRO 38 + QD PRO 38 OK 100 100 - 100 - 2.9=100 HB2 PRO 38 + QD PRO 338 OK 82 100 - 82 - 8=14, 2.2/1532=13, 7/2.0=12, 2.3/1520=12...(29) HB VAL 119 - QD PRO 338 OK 35 99 - 35 - 3962/3.4=10, 3960=8, 2.1/3959=3, 2.1/1759=3...(9) HB VAL 119 - QD PRO 38 OK 34 99 - 34 - 3962/3.4=10, 3960=7, 2.1/3959=3, 2.1/1759=3...(9) HG2 PRO 40 - QD PRO 338 OK 17 100 - 17 - 6.8/1534=3, 2/3.4=2, 644/5.0=2, 1525/2.0=2...(10) HG2 PRO 40 - QD PRO 38 OK 11 100 - 11 - 6.8/1534=3, ~1551=1, 1508/6.5=1, 1525/2.0=1 HB2 LEU 89 - QD PRO 338 lone 9 100 - 9 - HB2 LEU 89 - QD PRO 38 lone 9 100 - 8 - HG2 PRO 58 - QD PRO 338 lone 7 100 - 7 - HG2 PRO 58 - QD PRO 38 lone 7 100 - 7 - HG2 PRO 97 - QD PRO 338 lone 6 78 - 7 - HG2 PRO 97 - QD PRO 38 lone 5 78 - 7 - HG3 GLU 67 - QD PRO 338 lone 3 99 - 3 - HG3 GLU 67 - QD PRO 38 lone 3 99 - 3 - QG GLU 54 - QD PRO 338 lone 2 100 - 2 - QG GLU 54 - QD PRO 38 lone 2 100 - 2 - HG3 GLU 114 - QD PRO 338 lone 2 99 - 2 - HG3 GLU 114 - QD PRO 38 lone 2 99 - 2 - HB2 GLN 64 - QD PRO 338 lone 2 81 - 2 - HB2 GLN 64 - QD PRO 38 lone 2 81 - 2 - HG3 GLU 85 - QD PRO 338 lone 1 100 - 1 - HG3 GLU 85 - QD PRO 38 lone 1 100 - 1 - HG3 GLU 76 - QD PRO 338 lone 1 78 - 1 - HG3 GLU 76 - QD PRO 38 lone 1 78 - 1 - Peak 1532 from c13no.peaks (2.04, 3.93, 51.25 ppm; 2.68 A): 2 out of 24 assignments used, quality = 1.00: QG PRO 38 + QD PRO 38 OK 100 100 - 100 - 2.0=100 QG PRO 38 + QD PRO 338 OK 60 100 - 61 - 1524=12, 7/2.9=6, 2.2/8=6, 3/3.4=5...(28) HG LEU 68 - QD PRO 338 lone 9 99 - 9 - 1524=2, 2.1/2485=2 HG LEU 68 - QD PRO 38 lone 9 99 - 9 - 1524=2, 2.1/2485=2 HB3 PRO 97 - QD PRO 338 lone 4 97 - 4 - HB3 PRO 97 - QD PRO 38 lone 4 97 - 4 - HB3 PRO 58 - QD PRO 338 lone 2 60 - 3 - HB3 PRO 58 - QD PRO 38 lone 2 60 - 3 - HB2 GLU 41 - QD PRO 338 lone 2 99 - 2 - HB2 GLU 41 - QD PRO 38 lone 2 99 - 2 - QB GLU 54 - QD PRO 338 lone 1 63 - 1 - HG3 GLN 101 - QD PRO 338 lone 1 99 - 1 - HG3 GLN 101 - QD PRO 38 lone 1 99 - 1 - QB GLU 54 - QD PRO 38 lone 1 63 - 1 - HB2 GLN 101 - QD PRO 338 lone 1 97 - 1 - HB2 GLN 101 - QD PRO 38 lone 1 97 - 1 - QB GLU 99 - QD PRO 338 lone 1 100 - 1 - QB GLU 99 - QD PRO 38 lone 1 100 - 1 - HB2 GLU 125 - QD PRO 338 lone 0 95 - 0 - HB2 GLU 125 - QD PRO 38 lone 0 95 - 0 - QG PRO 126 - QD PRO 338 lone 0 78 - 0 - QG PRO 126 - QD PRO 38 lone 0 78 - 0 - HB2 GLU 113 - QD PRO 338 lone 0 60 - 0 - HB2 GLU 113 - QD PRO 38 lone 0 60 - 0 - Peak 1533 from c13no.peaks (8.57, 4.21, 46.72 ppm; 4.27 A): 2 out of 10 assignments used, quality = 1.00: H GLY 39 + HA2 GLY 39 OK 99 99 - 100 - 2.9=100 H GLY 39 + HA2 GLY 339 OK 78 99 - 79 - 638=13, 1514/1.8=13, 641/3.7=13, 2.9/955=12...(28) H GLU 60 - HA2 GLY 339 OK 11 99 - 11 - 1514/1.8=1 H GLU 60 - HA2 GLY 39 OK 11 99 - 11 - 1514/1.8=1 H CYS 69 - HA2 GLY 339 lone 9 90 - 10 - 1514/1.8=2, 3.6/954=1 H CYS 69 - HA2 GLY 39 lone 9 90 - 9 - 1514/1.8=2, 3.6/954=1 H GLN 105 - HA2 GLY 339 lone 7 100 - 7 - 1514/1.8=1 H GLN 105 - HA2 GLY 39 lone 7 100 - 7 - 1514/1.8=1 H SER 79 - HA2 GLY 339 lone 1 57 - 1 - H SER 79 - HA2 GLY 39 lone 1 57 - 1 - Peak 1534 from c13no.peaks (8.58, 3.93, 51.25 ppm; 4.73 A): 2 out of 8 assignments used, quality = 0.98: H GLY 39 + QD PRO 38 OK 93 100 - 93 - 5.0=84, 643/4.4=11, 6.7/1521=9, 645/2.0=8...(16) H GLY 39 + QD PRO 338 OK 79 100 - 80 - 3.5/1520=15, 113/3.4=13, 3.9/8=12, 643/4.4=11...(23) H CYS 69 - QD PRO 338 lone 9 99 - 9 - 5.2/2485=2, 4.9/1532=2, 2529/2.0=1 H CYS 69 - QD PRO 38 lone 9 99 - 9 - 5.2/2485=2, 4.9/1532=1 H GLU 60 - QD PRO 338 lone 4 100 - 4 - H GLU 60 - QD PRO 38 lone 4 100 - 4 - H GLN 105 - QD PRO 338 lone 3 100 - 3 - H GLN 105 - QD PRO 38 lone 3 100 - 3 - Peak 1535 from c13no.peaks (2.11, 2.74, 32.29 ppm; 3.66 A): 2 out of 32 assignments used, quality = 1.00: HG3 PRO 40 + QB PRO 40 OK 100 100 - 100 - 2.2=100 HG3 PRO 40 + QB PRO 340 OK 89 100 - 90 - 1538=16, 1544/2.9=13, 1546/2.2=12, 1.8/1536=11...(35) HG3 PRO 98 - QB PRO 340 OK 12 97 - 12 - 2.3/17=2, 1538=2, ~12=1, 1546/2.2=1 HG3 PRO 98 - QB PRO 40 OK 11 97 - 12 - 2.3/17=2, 1538=2, ~12=1 HG3 PRO 97 - QB PRO 340 poor 10 96 - 10 - 1.8/16=1 HG3 PRO 97 - QB PRO 40 lone 9 96 - 10 - 1.8/16=1 QB GLU 114 - QB PRO 340 lone 8 100 - 8 - 3856/5.0=2, 3859/3.7=1 QB GLU 114 - QB PRO 40 lone 8 100 - 7 - 3856/4.8=2, 3859/3.7=1 HB3 GLN 64 - QB PRO 340 poor 7 60 - 12 - 1.8/162=2, 3.0/2325=1 HB3 GLN 64 - QB PRO 40 poor 7 60 - 11 - 1.8/162=1 QB GLU 67 - QB PRO 340 lone 6 97 - 6 - QB GLU 67 - QB PRO 40 lone 6 97 - 6 - QB GLU 85 - QB PRO 340 lone 5 97 - 5 - 4.0/1567=1 HB2 LEU 118 - QB PRO 340 lone 5 98 - 5 - QB GLU 85 - QB PRO 40 lone 5 97 - 5 - 4.0/1567=1 HB2 LEU 118 - QB PRO 40 lone 5 98 - 5 - QB GLN 59 - QB PRO 40 lone 3 100 - 3 - QB GLN 59 - QB PRO 340 lone 3 100 - 3 - QB GLN 71 - QB PRO 340 lone 3 60 - 4 - 7.9/1567=2 QB GLN 71 - QB PRO 40 lone 3 60 - 4 - 7.9/1567=2 HB2 GLU 60 - QB PRO 340 lone 2 93 - 3 - HB2 GLU 60 - QB PRO 40 lone 2 93 - 3 - QB GLN 105 - QB PRO 340 lone 2 89 - 3 - QB GLN 105 - QB PRO 40 lone 2 89 - 2 - HG2 PRO 109 - QB PRO 340 lone 2 99 - 2 - HG2 PRO 109 - QB PRO 40 lone 2 99 - 2 - HB2 PRO 112 - QB PRO 340 lone 1 93 - 1 - HB2 PRO 112 - QB PRO 40 lone 1 93 - 1 - QG GLU 90 - QB PRO 340 lone 1 63 - 1 - QG GLU 90 - QB PRO 40 lone 0 63 - 1 - QB PRO 75 - QB PRO 340 lone 0 76 - 1 - QB PRO 75 - QB PRO 40 lone 0 76 - 1 - Peak 1536 from c13no.peaks (2.74, 2.27, 27.95 ppm; 3.45 A): 2 out of 20 assignments used, quality = 1.00: QB PRO 40 + HG2 PRO 40 OK 100 100 - 100 - 2.2=100 QB PRO 40 + HG2 PRO 340 OK 86 100 - 86 - 16=12, 1538/1.8=11, 2.2/1547=10, 2.9/1542=9...(36) HG2 GLN 64 - HG2 PRO 340 OK 12 95 - 13 - 3.5/1565=4, 1344=2, 1.8/2334=1 QB PRO 40 - HG2 PRO 358 OK 12 99 - 12 - 16=2, 2.9/1542=1, 2.2/1547=1 QB PRO 40 - HG2 PRO 58 OK 12 99 - 11 - 16=1, 2.9/1542=1, 2.2/1547=1 HG2 GLN 64 - HG2 PRO 40 OK 11 95 - 12 - 3.5/1565=4, 1344=1, 1.8/2334=1 HA ARG 44 - HG2 PRO 40 OK 11 99 - 11 - 2.9/2177=2, 1538/1.8=1, 10/3.8=1 HA ARG 44 - HG2 PRO 340 lone 10 99 - 10 - 2.9/2177=1, 1538/1.8=1, 10/3.8=1 HG2 GLN 64 - HG2 PRO 358 lone 8 93 - 8 - 3.5/1565=4 HG2 GLN 64 - HG2 PRO 58 lone 8 93 - 8 - 3.5/1565=4 HB3 TRP 72 - HG2 PRO 340 lone 7 73 - 10 - 3.8/221=2 HB3 TRP 72 - HG2 PRO 40 lone 7 73 - 9 - 3.8/221=2 HB3 ASP 120 - HG2 PRO 340 lone 5 83 - 6 - HB3 ASP 120 - HG2 PRO 358 lone 5 81 - 6 - HB3 ASP 120 - HG2 PRO 58 lone 5 81 - 6 - HB3 ASP 120 - HG2 PRO 40 lone 4 83 - 5 - HA ARG 44 - HG2 PRO 358 lone 2 98 - 2 - HA ARG 44 - HG2 PRO 58 lone 2 98 - 2 - HB3 TRP 72 - HG2 PRO 358 lone 1 71 - 1 - HB3 TRP 72 - HG2 PRO 58 lone 1 71 - 1 - Peak 1538 from c13no.peaks (2.74, 2.11, 27.95 ppm; 3.65 A): 2 out of 20 assignments used, quality = 1.00: QB PRO 40 + HG3 PRO 40 OK 100 100 - 100 - 2.2=100 QB PRO 40 + HG3 PRO 340 OK 89 100 - 89 - 1535=14, 2.9/1544=13, 2.2/1546=12, 1536/1.8=11...(35) HA ARG 44 - HG3 PRO 40 OK 12 99 - 12 - 10/3.8=1, 1536/1.8=1, 4.5/1628=1, ~2177=1 HA ARG 44 - HG3 PRO 340 OK 11 99 - 11 - 10/3.8=1, 1536/1.8=1, ~2177=1, 4.5/1628=1 QB PRO 40 - HG3 PRO 398 poor 9 67 - 13 - 1535=2, 17/2.3=2, ~12=1, 2.2/1546=1 QB PRO 40 - HG3 PRO 98 poor 8 67 - 12 - 1535=2, 17/2.3=2, ~12=1 HB3 TRP 72 - HG3 PRO 340 poor 8 73 - 11 - 3.8/222=3 HG2 GLN 64 - HG3 PRO 340 lone 8 95 - 8 - 1536/1.8=2 HB3 TRP 72 - HG3 PRO 40 poor 8 73 - 11 - 3.8/222=3 HG2 GLN 64 - HG3 PRO 40 lone 7 95 - 8 - 1536/1.8=1 HB3 ASP 120 - HG3 PRO 340 lone 4 83 - 5 - HB3 ASP 120 - HG3 PRO 40 lone 4 83 - 4 - HA ARG 44 - HG3 PRO 398 lone 1 66 - 1 - HA ARG 44 - HG3 PRO 98 lone 1 66 - 1 - HG2 GLN 64 - HG3 PRO 398 lone 1 59 - 1 - HG2 GLN 64 - HG3 PRO 98 lone 1 59 - 1 - HB3 TRP 72 - HG3 PRO 98 lone 1 42 - 1 - HB3 TRP 72 - HG3 PRO 398 lone 1 42 - 1 - HB3 ASP 120 - HG3 PRO 98 lone 0 49 - 1 - HB3 ASP 120 - HG3 PRO 398 lone 0 49 - 1 - Peak 1539 from c13no.peaks (2.27, 2.11, 27.95 ppm; 2.40 A): 2 out of 52 assignments used, quality = 1.00: HG2 PRO 40 + HG3 PRO 40 OK 100 100 - 100 - 1.8=100 HG2 PRO 40 + HG3 PRO 340 OK 51 100 - 51 - 2.3/1544=6, 1542/2.3=5, 16/2.2=5, 2.3/1545=4...(22) HB2 PRO 38 - HG3 PRO 340 OK 12 100 - 12 - 2/9.0=3, 16/2.2=1, 1551/2.3=1, 8.6/1538=1 HG2 PRO 97 - HG3 PRO 398 poor 10 59 - 16 - 3387=3, 3409/4.6=3, 3388/5.4=2, 2.3/3392=2...(6) HG2 PRO 97 - HG3 PRO 98 poor 6 59 - 11 - 3387=2, 2.3/3392=1, 3407/2.3=1 HB2 PRO 38 - HG3 PRO 40 lone 5 100 - 5 - 1551/2.3=1 HG2 PRO 58 - HG3 PRO 340 lone 5 97 - 5 - HG2 PRO 58 - HG3 PRO 40 lone 5 97 - 5 - HG2 PRO 97 - HG3 PRO 340 lone 5 95 - 5 - HG2 PRO 97 - HG3 PRO 40 lone 4 95 - 4 - HG2 PRO 58 - HG3 PRO 398 lone 4 63 - 6 - HG2 PRO 58 - HG3 PRO 98 lone 4 63 - 6 - HB VAL 119 - HG3 PRO 340 lone 4 100 - 4 - 3962/9.0=2 HB2 GLN 64 - HG3 PRO 340 lone 3 96 - 4 - HB2 GLN 64 - HG3 PRO 40 lone 3 96 - 3 - HG2 PRO 40 - HG3 PRO 398 lone 3 67 - 4 - QG GLU 54 - HG3 PRO 340 lone 3 99 - 3 - HG2 PRO 40 - HG3 PRO 98 lone 3 67 - 4 - QG GLU 54 - HG3 PRO 40 lone 2 99 - 2 - HG3 GLU 114 - HG3 PRO 340 lone 2 100 - 2 - HG3 GLU 114 - HG3 PRO 40 lone 2 100 - 2 - HG3 GLU 67 - HG3 PRO 340 lone 2 89 - 2 - HG3 GLU 67 - HG3 PRO 40 lone 2 89 - 2 - HB VAL 119 - HG3 PRO 40 lone 2 100 - 2 - HB2 LEU 89 - HG3 PRO 340 lone 2 100 - 2 - HB VAL 119 - HG3 PRO 398 lone 1 68 - 2 - HG3 GLU 85 - HG3 PRO 40 lone 1 96 - 1 - HB VAL 119 - HG3 PRO 98 lone 1 68 - 2 - HB2 LEU 89 - HG3 PRO 40 lone 1 100 - 1 - QG GLU 54 - HG3 PRO 98 lone 1 65 - 2 - HG3 GLU 85 - HG3 PRO 340 lone 1 96 - 1 - QG GLU 54 - HG3 PRO 398 lone 1 65 - 2 - HG3 GLU 114 - HG3 PRO 98 lone 1 68 - 1 - HG3 GLU 114 - HG3 PRO 398 lone 1 68 - 1 - HB2 PRO 38 - HG3 PRO 398 lone 1 67 - 1 - HB2 PRO 38 - HG3 PRO 98 lone 1 67 - 1 - QB GLN 107 - HG3 PRO 98 lone 1 35 - 1 - QB GLN 107 - HG3 PRO 398 lone 0 35 - 1 - HG3 GLU 67 - HG3 PRO 98 lone 0 54 - 1 - HG3 GLU 67 - HG3 PRO 398 lone 0 54 - 1 - HB2 LEU 89 - HG3 PRO 98 lone 0 66 - 1 - HG3 GLU 76 - HG3 PRO 340 lone 0 95 - 0 - HB2 LEU 89 - HG3 PRO 398 lone 0 66 - 0 - HG3 GLU 76 - HG3 PRO 40 lone 0 95 - 0 - HG3 GLU 76 - HG3 PRO 98 lone 0 59 - 1 - QB GLN 107 - HG3 PRO 340 lone 0 63 - 0 - QB GLN 107 - HG3 PRO 40 lone 0 63 - 0 - HG3 GLU 85 - HG3 PRO 398 lone 0 61 - 0 - HG3 GLU 76 - HG3 PRO 398 lone 0 59 - 0 - HG3 GLU 85 - HG3 PRO 98 lone 0 61 - 0 - HB2 GLN 64 - HG3 PRO 98 lone 0 61 - 0 - HB2 GLN 64 - HG3 PRO 398 lone 0 61 - 0 - Peak 1542 from c13no.peaks (3.71, 2.27, 27.95 ppm; 3.48 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 40 + HG2 PRO 40 OK 99 99 - 100 - 2.3=100 HD3 PRO 40 + HG2 PRO 340 OK 84 99 - 85 - 1544/1.8=15, 1548/2.3=14, 1551=11, 1.8/1543=10...(32) HD3 PRO 40 - HG2 PRO 358 OK 13 97 - 13 - 1551=2, 1.8/1543=1, 2.9/1536=1 HD3 PRO 40 - HG2 PRO 58 OK 12 97 - 13 - 1551=2, 1.8/1543=1, 2.9/1536=1 HD3 PRO 126 - HG2 PRO 358 poor 6 64 - 10 - 3.8/2159=2, 4082/3.8=1 HD3 PRO 126 - HG2 PRO 58 lone 6 64 - 10 - 3.8/2159=2, 4082/3.8=1 HA VAL 88 - HG2 PRO 340 lone 6 97 - 6 - HA VAL 88 - HG2 PRO 40 lone 5 97 - 5 - HA VAL 88 - HG2 PRO 358 lone 4 95 - 4 - HA VAL 88 - HG2 PRO 58 lone 4 95 - 4 - HD3 PRO 126 - HG2 PRO 40 lone 1 65 - 2 - HD3 PRO 126 - HG2 PRO 340 lone 1 65 - 2 - Peak 1543 from c13no.peaks (3.85, 2.27, 27.95 ppm; 3.17 A): 2 out of 28 assignments used, quality = 1.00: HD2 PRO 40 + HG2 PRO 40 OK 100 100 - 100 - 2.3=100 HD2 PRO 40 + HG2 PRO 340 OK 76 100 - 76 - 1548/2.3=12, 1.8/1542=10, 1545/1.8=9, ~1544=8...(30) HA GLU 54 - HG2 PRO 58 OK 17 83 - 21 - 101=4, ~2167=2, 3.0/2177=2, 2.5/104=2...(6) HA GLU 54 - HG2 PRO 358 OK 17 83 - 21 - 101=4, ~2167=2, 3.0/2177=2, 2.5/104=2 HD3 PRO 98 - HG2 PRO 340 OK 12 92 - 14 - 1548/2.3=2, 1545/1.8=1, 17/2.2=1 HD3 PRO 98 - HG2 PRO 358 OK 12 90 - 13 - HD3 PRO 98 - HG2 PRO 40 OK 12 92 - 13 - 1548/2.3=2, 17/2.2=1, 1545/1.8=1 HD3 PRO 98 - HG2 PRO 58 OK 12 90 - 13 - HD2 PRO 40 - HG2 PRO 358 OK 10 99 - 10 - 1.8/1542=2 HD2 PRO 40 - HG2 PRO 58 lone 10 99 - 10 - 1.8/1542=2 HA GLU 54 - HG2 PRO 340 lone 6 85 - 7 - 101=1 HA GLU 54 - HG2 PRO 40 lone 6 85 - 7 - 101=1 HD2 PRO 126 - HG2 PRO 358 lone 5 61 - 8 - 3.8/2159=1 HD2 PRO 126 - HG2 PRO 58 lone 5 61 - 8 - 3.8/2159=1 HA ARG 48 - HG2 PRO 358 lone 2 89 - 2 - 2001/5.0=1 HA ARG 48 - HG2 PRO 58 lone 2 89 - 2 - 2001/5.0=1 HA ARG 48 - HG2 PRO 340 lone 1 90 - 1 - HA ARG 48 - HG2 PRO 40 lone 1 90 - 1 - HA GLU 81 - HG2 PRO 358 lone 1 87 - 1 - HD2 PRO 126 - HG2 PRO 40 lone 1 63 - 2 - HA GLU 81 - HG2 PRO 58 lone 1 87 - 1 - HD2 PRO 126 - HG2 PRO 340 lone 1 63 - 2 - HA GLU 81 - HG2 PRO 340 lone 1 89 - 1 - HA GLU 81 - HG2 PRO 40 lone 1 89 - 1 - QA GLY 128 - HG2 PRO 340 lone 1 96 - 1 - QA GLY 128 - HG2 PRO 358 lone 1 94 - 1 - QA GLY 128 - HG2 PRO 58 lone 1 94 - 1 - QA GLY 128 - HG2 PRO 40 lone 1 96 - 1 - Peak 1544 from c13no.peaks (3.70, 2.11, 27.95 ppm; 3.22 A): 2 out of 8 assignments used, quality = 1.00: HD3 PRO 40 + HG3 PRO 40 OK 100 100 - 100 - 2.3=100 HD3 PRO 40 + HG3 PRO 340 OK 76 100 - 77 - 1548/2.3=12, 1542/1.8=11, 1.8/1545=9, 2.3/1539=8...(28) HD3 PRO 40 - HG3 PRO 398 lone 5 67 - 8 - 1548/2.3=2 HD3 PRO 40 - HG3 PRO 98 lone 5 67 - 8 - 1548/2.3=2 HA VAL 88 - HG3 PRO 340 lone 4 90 - 5 - HA VAL 88 - HG3 PRO 40 lone 4 90 - 4 - HA VAL 88 - HG3 PRO 98 lone 1 55 - 2 - HA VAL 88 - HG3 PRO 398 lone 1 55 - 1 - Peak 1545 from c13no.peaks (3.85, 2.11, 27.95 ppm; 2.95 A): 3 out of 28 assignments used, quality = 1.00: HD2 PRO 40 + HG3 PRO 40 OK 100 100 - 100 - 2.3=100 HD2 PRO 40 + HG3 PRO 340 OK 69 100 - 69 - 1.8/1544=11, 1549/2.3=11, 1543/1.8=7, 2.3/1539=7...(26) HD3 PRO 98 + HG3 PRO 98 OK 57 57 - 100 - 2.3=100 HD3 PRO 98 - HG3 PRO 398 OK 17 57 - 31 - ~409=5, ~3446=4, ~413=4, ~3447=3...(11) HD3 PRO 98 - HG3 PRO 340 poor 10 92 - 10 - 1548/2.3=2, 1543/1.8=1 HD3 PRO 98 - HG3 PRO 40 lone 9 92 - 10 - 1548/2.3=2, 1543/1.8=1 HD2 PRO 40 - HG3 PRO 398 lone 5 66 - 8 - HD2 PRO 40 - HG3 PRO 98 lone 5 66 - 7 - HA GLU 54 - HG3 PRO 340 lone 4 85 - 5 - HA GLU 54 - HG3 PRO 40 lone 4 85 - 5 - HA GLU 54 - HG3 PRO 98 lone 2 51 - 3 - HA GLU 54 - HG3 PRO 398 lone 2 51 - 3 - HA ARG 48 - HG3 PRO 340 lone 1 90 - 1 - HA ARG 48 - HG3 PRO 40 lone 1 90 - 1 - HD2 PRO 126 - HG3 PRO 340 lone 1 63 - 1 - HD2 PRO 126 - HG3 PRO 40 lone 1 63 - 1 - HA GLU 81 - HG3 PRO 340 lone 1 89 - 1 - HA GLU 81 - HG3 PRO 40 lone 1 89 - 1 - HA GLU 81 - HG3 PRO 398 lone 1 54 - 1 - HA GLU 81 - HG3 PRO 98 lone 1 54 - 1 - QA GLY 128 - HG3 PRO 340 lone 1 96 - 1 - QA GLY 128 - HG3 PRO 40 lone 1 96 - 1 - HD2 PRO 126 - HG3 PRO 398 lone 1 35 - 2 - HD2 PRO 126 - HG3 PRO 98 lone 1 35 - 2 - HA ARG 48 - HG3 PRO 98 lone 0 55 - 1 - HA ARG 48 - HG3 PRO 398 lone 0 55 - 1 - QA GLY 128 - HG3 PRO 98 lone 0 61 - 0 - QA GLY 128 - HG3 PRO 398 lone 0 61 - 0 - Peak 1546 from c13no.peaks (4.70, 2.11, 27.95 ppm; 3.76 A): 2 out of 8 assignments used, quality = 0.98: HA PRO 40 + HG3 PRO 40 OK 94 99 - 95 - 3.8=93, 1547/1.8=18, 3.6/1562=5, 14/1535=1 HA PRO 40 + HG3 PRO 340 OK 69 99 - 70 - 14/2.2=14, 1547/1.8=13, 2.2/1538=12, 3.6/1544=11...(14) HA PRO 40 - HG3 PRO 398 lone 6 64 - 9 - 12/2.3=2, 2.2/1535=1, ~17=1 HA PRO 40 - HG3 PRO 98 lone 5 64 - 9 - 12/2.3=2, 2.2/1535=1, ~17=1 HA HIS 51 - HG3 PRO 340 lone 2 76 - 3 - HA HIS 51 - HG3 PRO 40 lone 2 76 - 3 - HA HIS 51 - HG3 PRO 98 lone 0 44 - 1 - HA HIS 51 - HG3 PRO 398 lone 0 44 - 1 - Peak 1547 from c13no.peaks (4.70, 2.27, 27.95 ppm; 3.84 A): 2 out of 8 assignments used, quality = 1.00: HA PRO 40 + HG2 PRO 40 OK 99 100 - 99 - 3.8=99, 1546/1.8=20, 3.6/1566=5, 4.8/1508=2...(8) HA PRO 40 + HG2 PRO 340 OK 72 100 - 72 - 14/2.2=15, 1546/1.8=15, 2.2/1536=11, 3.6/1542=9...(17) HA PRO 40 - HG2 PRO 358 lone 8 99 - 8 - 2.2/1536=2, 3.6/1542=1 HA PRO 40 - HG2 PRO 58 lone 8 99 - 8 - 2.2/1536=1, 3.6/1542=1 HA HIS 51 - HG2 PRO 358 lone 6 61 - 9 - 8.3/2179=2, 3.0/2042=1, 5.3/2158=1, 3.0/2047=1...(6) HA HIS 51 - HG2 PRO 58 lone 5 61 - 8 - 8.3/2179=2, 5.3/2158=1, 6.1/243=1 HA HIS 51 - HG2 PRO 340 lone 2 63 - 4 - HA HIS 51 - HG2 PRO 40 lone 2 63 - 3 - Peak 1548 from c13no.peaks (3.85, 3.70, 50.93 ppm; 2.67 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 40 + HD3 PRO 40 OK 100 100 - 100 - 1.8=100 HD2 PRO 40 + HD3 PRO 340 OK 68 100 - 68 - 1549=16, 2.3/1544=8, 2.3/1542=6, 1545/2.3=6...(30) HD3 PRO 98 - HD3 PRO 340 OK 11 92 - 12 - 1549=2 HD3 PRO 98 - HD3 PRO 40 OK 10 92 - 11 - 1549=2 HA GLU 54 - HD3 PRO 340 lone 3 85 - 4 - HA GLU 54 - HD3 PRO 40 lone 3 85 - 4 - HD2 PRO 126 - HD3 PRO 340 lone 1 63 - 1 - HA ARG 48 - HD3 PRO 340 lone 1 90 - 1 - HD2 PRO 126 - HD3 PRO 40 lone 1 63 - 1 - HA ARG 48 - HD3 PRO 40 lone 1 90 - 1 - HA GLU 81 - HD3 PRO 340 lone 1 89 - 1 - HA GLU 81 - HD3 PRO 40 lone 1 89 - 1 - QA GLY 128 - HD3 PRO 340 lone 0 96 - 0 - QA GLY 128 - HD3 PRO 40 lone 0 96 - 0 - Peak 1549 from c13no.peaks (3.70, 3.85, 50.93 ppm; 2.40 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 40 + HD2 PRO 40 OK 100 100 - 100 - 1.8=100 HD3 PRO 40 + HD2 PRO 340 OK 58 100 - 59 - 1548=12, 1544/2.3=6, 1542/2.3=5, 2.3/1545=4...(29) HD3 PRO 40 - HD3 PRO 398 lone 8 97 - 9 - 1548=2 HD3 PRO 40 - HD3 PRO 98 lone 8 97 - 9 - 1548=2 HA VAL 88 - HD2 PRO 340 lone 2 90 - 3 - HA VAL 88 - HD2 PRO 40 lone 2 90 - 2 - HA VAL 88 - HD2 PRO 426 lone 2 63 - 3 - HA VAL 88 - HD2 PRO 126 lone 2 63 - 3 - HD3 PRO 40 - HD2 PRO 426 lone 1 75 - 1 - HD3 PRO 40 - HD2 PRO 126 lone 1 75 - 1 - HA VAL 88 - HD3 PRO 98 lone 0 85 - 0 - HA VAL 88 - HD3 PRO 398 lone 0 85 - 0 - Peak 1550 from c13no.peaks (2.77, 3.70, 50.93 ppm; 4.60 A): 6 out of 8 assignments used, quality = 0.61: HB2 ASP 37 + HD3 PRO 40 OK 21 76 - 28 - 642/4.8=6, 7.8/1501=5, 7.8/1506=5, 1552/1.8=4...(9) HB2 ASP 37 + HD3 PRO 340 OK 21 76 - 28 - 642/4.8=6, 7.7/641=5, 1552/1.8=4, 7.8/1501=4...(9) HB3 TRP 72 + HD3 PRO 340 OK 12 99 - 12 - 1552/1.8=3, 642/4.8=1, ~230=1 HB3 TRP 72 + HD3 PRO 40 OK 11 99 - 11 - 1552/1.8=3, 642/4.8=1 HD3 ARG 78 + HD3 PRO 340 OK 11 100 - 11 - 2812=4, 1552/1.8=2, 642/4.8=1 HD3 ARG 78 + HD3 PRO 40 OK 11 100 - 11 - 2812=4, 1552/1.8=2, 642/4.8=1 QB TYR 52 - HD3 PRO 340 lone 7 92 - 7 - 1552/1.8=2, 642/4.8=1 QB TYR 52 - HD3 PRO 40 lone 7 92 - 7 - 1552/1.8=2, 642/4.8=1 Peak 1551 from c13no.peaks (2.27, 3.70, 50.93 ppm; 3.44 A): 2 out of 26 assignments used, quality = 1.00: HG2 PRO 40 + HD3 PRO 40 OK 100 100 - 100 - 2.3=100 HG2 PRO 40 + HD3 PRO 340 OK 85 100 - 86 - 1542=16, 1.8/1544=15, 2.3/1548=14, 1543/1.8=9...(32) HB2 PRO 38 - HD3 PRO 340 OK 37 100 - 38 - 3.9/641=8, 5.2/1501=5, 5.2/1506=5, 16/2.9=2...(19) HB2 PRO 38 - HD3 PRO 40 OK 36 100 - 36 - 7.1=11, 3.9/641=9, 5.2/1501=7, 5.2/1506=6...(7) HG2 PRO 58 - HD3 PRO 340 OK 13 97 - 14 - 1542=3, 1543/1.8=1, 1536/2.9=1 HG2 PRO 58 - HD3 PRO 40 OK 13 97 - 13 - 1542=2, 1543/1.8=1, 1536/2.9=1 HG2 PRO 97 - HD3 PRO 340 OK 10 95 - 11 - 3408/3.7=2 HG2 PRO 97 - HD3 PRO 40 OK 10 95 - 11 - 3408/3.7=2 HB VAL 119 - HD3 PRO 340 lone 10 100 - 10 - 3962/7.2=3 HB VAL 119 - HD3 PRO 40 lone 9 100 - 9 - 3962/7.2=2 HB2 GLN 64 - HD3 PRO 340 lone 7 96 - 7 - 162/2.9=1 QG GLU 54 - HD3 PRO 340 lone 6 99 - 6 - HB2 GLN 64 - HD3 PRO 40 lone 6 96 - 6 - 162/2.9=1 QG GLU 54 - HD3 PRO 40 lone 6 99 - 6 - HG3 GLU 114 - HD3 PRO 340 lone 5 100 - 5 - HG3 GLU 114 - HD3 PRO 40 lone 5 100 - 5 - HG3 GLU 67 - HD3 PRO 340 lone 4 89 - 5 - HG3 GLU 67 - HD3 PRO 40 lone 4 89 - 5 - HG3 GLU 85 - HD3 PRO 340 lone 4 96 - 4 - HG3 GLU 85 - HD3 PRO 40 lone 4 96 - 4 - HB2 LEU 89 - HD3 PRO 340 lone 4 100 - 4 - HB2 LEU 89 - HD3 PRO 40 lone 4 100 - 4 - HG3 GLU 76 - HD3 PRO 340 lone 1 95 - 1 - HG3 GLU 76 - HD3 PRO 40 lone 1 95 - 1 - QB GLN 107 - HD3 PRO 340 lone 0 63 - 1 - QB GLN 107 - HD3 PRO 40 lone 0 63 - 1 - Peak 1552 from c13no.peaks (2.77, 3.85, 50.93 ppm; 4.23 A): 6 out of 24 assignments used, quality = 0.65: QB TYR 52 + HD3 PRO 398 OK 20 87 - 23 - 3382/5.5=5, 2060/7.9=3, 3343/6.8=3, ~3432=2...(9) QB TYR 52 + HD3 PRO 98 OK 20 87 - 23 - 3382/5.5=5, 2060/8.0=3, ~3432=3, 3343/6.8=3...(9) HB2 ASP 37 + HD2 PRO 40 OK 17 76 - 23 - 1550/1.8=7, 642/4.8=5, 7.8/1505=4, 1497/8.0=3...(8) HB2 ASP 37 + HD2 PRO 340 OK 17 76 - 22 - 1550/1.8=7, 642/4.8=5, 7.8/1505=3, 1497/8.1=2...(9) HB3 TRP 72 + HD2 PRO 340 OK 11 99 - 11 - 1550/1.8=4 HB3 TRP 72 + HD2 PRO 40 OK 10 99 - 10 - 1550/1.8=4 HD3 ARG 78 - HD3 PRO 398 poor 10 97 - 10 - 2810/2.5=3, ~2813=1, 3382/5.5=1, 3343/6.8=1 HD3 ARG 78 - HD3 PRO 98 lone 10 97 - 10 - 2810/2.5=3, ~2813=1, 3343/6.8=1, 3382/5.5=1 HD3 ARG 78 - HD2 PRO 340 lone 8 100 - 8 - 1550/1.8=4, 642/4.8=1 HD3 ARG 78 - HD2 PRO 40 lone 7 100 - 7 - 1550/1.8=4, 642/4.8=1 QB TYR 52 - HD2 PRO 340 lone 7 92 - 8 - 1550/1.8=2 QB TYR 52 - HD2 PRO 40 lone 7 92 - 8 - 1550/1.8=2 HB3 TRP 72 - HD3 PRO 398 lone 4 96 - 4 - 3382/5.5=1 HB3 TRP 72 - HD3 PRO 98 lone 4 96 - 4 - 3382/5.5=1 HB2 ASP 37 - HD3 PRO 398 lone 4 71 - 5 - HB2 ASP 37 - HD3 PRO 98 lone 4 71 - 5 - HB2 ASP 37 - HD2 PRO 126 lone 2 50 - 3 - ~1484=1 HB2 ASP 37 - HD2 PRO 426 lone 2 50 - 3 - ~1484=1 QB TYR 52 - HD2 PRO 426 lone 1 64 - 2 - QB TYR 52 - HD2 PRO 126 lone 1 64 - 2 - HB3 TRP 72 - HD2 PRO 426 lone 1 74 - 1 - HB3 TRP 72 - HD2 PRO 126 lone 1 74 - 1 - HD3 ARG 78 - HD2 PRO 426 lone 1 75 - 1 - HD3 ARG 78 - HD2 PRO 126 lone 1 75 - 1 - Peak 1553 from c13no.peaks (2.28, 3.85, 50.93 ppm; 3.24 A): 3 out of 84 assignments used, quality = 0.99: HG2 PRO 40 + HD2 PRO 40 OK 95 95 - 100 - 2.3=100 HG2 PRO 40 + HD2 PRO 340 OK 75 95 - 79 - 2.3/1549=13, 1543=11, 1542/1.8=10, 1.8/1545=9...(32) HG2 PRO 97 + HD3 PRO 398 OK 58 97 - 60 - 3409/2.5=10, 3388/3.8=8, ~3370=6, ~3400=6...(29) HG2 PRO 97 - HD3 PRO 98 OK 37 97 - 39 - 5.4=21, 2.3/3399=3, 2.3/3398=3, 3387/2.3=2...(10) HB2 PRO 38 - HD2 PRO 340 OK 26 95 - 28 - 5.2/1505=4, 1551/1.8=3, 3.9/1561=2, 7.1/1549=2...(13) QG GLU 125 - HD2 PRO 126 OK 25 48 - 52 - 4.4=39, ~4082=7, 3.4/4083=6, 4068/2.2=3...(8) HB2 PRO 38 - HD2 PRO 40 OK 24 95 - 26 - 7.1=9, 5.2/1505=5, 1551/1.8=3, 3.9/1561=3 HG2 PRO 40 - HD3 PRO 398 OK 13 90 - 15 - 2.3/1548=2, 1543=2, 2.2/17=1, 1.8/1545=1 HG2 PRO 40 - HD3 PRO 98 OK 13 90 - 14 - 2.3/1548=2, 1543=2, 2.2/17=1, 1.8/1545=1 HG2 PRO 58 - HD3 PRO 398 OK 13 80 - 16 - 1543=2, ~996=1, ~2136=1 HG2 PRO 58 - HD3 PRO 98 OK 13 80 - 16 - 1543=2, ~996=1, ~2136=1 HG2 PRO 97 - HD2 PRO 340 OK 11 100 - 11 - 3408/3.7=2, 3.8/3447=1 QG GLU 125 - HD2 PRO 426 OK 10 48 - 22 - 1462/3.8=4, ~4082=3, 3.4/4083=3, 4068/2.2=2...(8) HG2 PRO 97 - HD2 PRO 40 OK 10 100 - 10 - 3408/3.7=2, 3.8/3447=1 HG2 PRO 58 - HD2 PRO 340 poor 10 85 - 12 - 1542/1.8=2, 1543=2 HG2 PRO 58 - HD2 PRO 40 poor 10 85 - 11 - 1542/1.8=2, 1543=1 HB VAL 119 - HD2 PRO 340 lone 8 97 - 8 - 3962/7.2=2 QG GLU 54 - HD3 PRO 398 lone 8 85 - 9 - HB VAL 119 - HD2 PRO 40 lone 8 97 - 8 - 3962/7.2=2 QG GLU 54 - HD3 PRO 98 lone 7 85 - 9 - QG GLU 54 - HD2 PRO 340 lone 7 90 - 7 - QG GLU 54 - HD2 PRO 40 lone 6 90 - 7 - HB2 PRO 38 - HD3 PRO 398 lone 6 90 - 7 - 3.9/1561=1 HB2 GLN 64 - HD2 PRO 340 lone 6 100 - 6 - HB2 PRO 38 - HD3 PRO 98 lone 6 90 - 7 - 3.9/1561=1 HB2 GLN 64 - HD2 PRO 40 lone 6 100 - 6 - HB VAL 119 - HD3 PRO 398 lone 6 93 - 6 - 2.1/1758=1, ~1759=1, 3960/1.8=1 HB VAL 119 - HD3 PRO 98 lone 5 93 - 6 - 2.1/1758=1, ~1759=1 HG2 PRO 58 - HD2 PRO 426 lone 5 58 - 9 - 2159/3.8=1 HG2 PRO 58 - HD2 PRO 126 lone 5 58 - 9 - 2159/3.8=1 HG3 GLU 114 - HD2 PRO 340 lone 4 97 - 5 - HG3 GLU 114 - HD2 PRO 40 lone 4 97 - 4 - HG2 PRO 97 - HD2 PRO 426 lone 4 75 - 5 - HG2 PRO 97 - HD2 PRO 126 lone 4 75 - 5 - HB2 LEU 89 - HD2 PRO 340 lone 3 93 - 3 - HB2 LEU 89 - HD2 PRO 40 lone 3 93 - 3 - HG3 GLU 67 - HD2 PRO 340 lone 3 68 - 4 - HG3 GLU 67 - HD2 PRO 40 lone 3 68 - 4 - HG3 GLU 85 - HD2 PRO 340 lone 2 81 - 3 - HG3 GLU 85 - HD2 PRO 40 lone 2 81 - 3 - HG3 GLU 114 - HD3 PRO 398 lone 2 93 - 2 - HG3 GLU 114 - HD3 PRO 98 lone 2 93 - 2 - QG GLU 125 - HD3 PRO 398 lone 2 68 - 3 - QG GLU 125 - HD3 PRO 98 lone 2 68 - 2 - QB GLN 107 - HD3 PRO 398 lone 1 80 - 2 - QB GLN 107 - HD3 PRO 98 lone 1 80 - 2 - HG2 PRO 40 - HD2 PRO 426 lone 1 67 - 2 - HG2 PRO 40 - HD2 PRO 126 lone 1 67 - 2 - HB2 GLN 64 - HD3 PRO 398 lone 1 97 - 1 - HB2 GLN 64 - HD3 PRO 98 lone 1 97 - 1 - HG3 GLU 85 - HD3 PRO 398 lone 1 75 - 1 - HG3 GLU 85 - HD3 PRO 98 lone 1 75 - 1 - HG3 GLU 76 - HD3 PRO 398 lone 1 97 - 1 - HG3 GLU 76 - HD3 PRO 98 lone 1 97 - 1 - QG GLU 54 - HD2 PRO 426 lone 1 63 - 2 - QG GLU 54 - HD2 PRO 126 lone 1 63 - 1 - HG3 GLU 67 - HD3 PRO 398 lone 1 63 - 1 - HG3 GLU 76 - HD2 PRO 340 lone 1 100 - 1 - HG3 GLU 67 - HD3 PRO 98 lone 1 63 - 1 - QB GLN 107 - HD2 PRO 126 lone 1 58 - 1 - HG3 GLU 76 - HD2 PRO 40 lone 1 100 - 1 - QB GLN 107 - HD2 PRO 426 lone 1 58 - 1 - HB2 LEU 89 - HD3 PRO 398 lone 1 88 - 1 - HB2 LEU 89 - HD3 PRO 98 lone 1 88 - 1 - HG3 GLU 114 - HD2 PRO 426 lone 1 71 - 1 - HG3 GLU 114 - HD2 PRO 126 lone 1 71 - 1 - QG GLU 125 - HD2 PRO 340 lone 1 73 - 1 - QG GLU 125 - HD2 PRO 40 lone 1 73 - 1 - HB VAL 119 - HD2 PRO 126 lone 1 71 - 1 - HB VAL 119 - HD2 PRO 426 lone 1 71 - 1 - HG3 GLU 76 - HD2 PRO 426 lone 1 75 - 1 - HG3 GLU 76 - HD2 PRO 126 lone 1 75 - 1 - HB2 PRO 38 - HD2 PRO 426 lone 0 67 - 1 - HB2 PRO 38 - HD2 PRO 126 lone 0 67 - 1 - QB GLN 107 - HD2 PRO 340 lone 0 85 - 1 - QB GLN 107 - HD2 PRO 40 lone 0 85 - 1 - HB2 LEU 89 - HD2 PRO 426 lone 0 66 - 1 - HB2 LEU 89 - HD2 PRO 126 lone 0 66 - 1 - HB2 GLN 64 - HD2 PRO 426 lone 0 75 - 0 - HB2 GLN 64 - HD2 PRO 126 lone 0 75 - 0 - HG3 GLU 85 - HD2 PRO 426 lone 0 54 - 0 - HG3 GLU 85 - HD2 PRO 126 lone 0 54 - 0 - HG3 GLU 67 - HD2 PRO 426 lone 0 44 - 0 - HG3 GLU 67 - HD2 PRO 126 lone 0 44 - 0 - Peak 1554 from c13no.peaks (4.21, 3.70, 50.93 ppm; 3.58 A): 2 out of 18 assignments used, quality = 0.99: HA2 GLY 39 + HD3 PRO 40 OK 96 100 - 96 - 3.7=90, 1505/1.8=21, 1.8/1501=20, 2.9/641=12...(19) HA2 GLY 39 + HD3 PRO 340 OK 75 100 - 76 - 1506=20, 1.8/1501=15, 1505/1.8=15, 2.9/641=11...(21) HA GLU 60 - HD3 PRO 340 lone 5 98 - 5 - HA GLU 60 - HD3 PRO 40 lone 5 98 - 5 - HA GLU 67 - HD3 PRO 340 lone 5 100 - 5 - HA GLU 67 - HD3 PRO 40 lone 5 100 - 5 - HA3 GLY 57 - HD3 PRO 340 lone 4 99 - 4 - HA3 GLY 57 - HD3 PRO 40 lone 4 99 - 4 - HA GLU 53 - HD3 PRO 340 lone 3 85 - 4 - HA GLU 53 - HD3 PRO 40 lone 3 85 - 4 - HA LEU 86 - HD3 PRO 340 lone 3 73 - 4 - 3.6/3062=1 HA LEU 86 - HD3 PRO 40 lone 3 73 - 4 - 3.6/3062=1 HA LEU 118 - HD3 PRO 340 lone 2 78 - 2 - HA LEU 118 - HD3 PRO 40 lone 2 78 - 2 - HA ALA 117 - HD3 PRO 340 lone 2 65 - 2 - HA ALA 117 - HD3 PRO 40 lone 1 65 - 2 - HA GLU 76 - HD3 PRO 340 lone 1 81 - 1 - HA GLU 76 - HD3 PRO 40 lone 1 81 - 1 - Peak 1555 from c13no.peaks (4.07, 3.70, 50.93 ppm; 3.55 A): 2 out of 18 assignments used, quality = 0.99: HA3 GLY 39 + HD3 PRO 40 OK 95 100 - 96 - 3.7=88, 1.8/1506=19, ~1505=14, 2.9/641=12...(18) HA3 GLY 39 + HD3 PRO 340 OK 75 100 - 76 - 1501=20, 1.8/1506=14, 2.9/641=11, ~1505=10...(23) HA ALA 42 - HD3 PRO 340 OK 13 99 - 13 - 6.4/1558=2, 7.6/18=2, 8.3/13=2, ~702=2...(6) HA ALA 42 - HD3 PRO 40 lone 9 99 - 10 - 6.4/1558=3, ~702=2, 954/3.7=1 HA ALA 43 - HD3 PRO 40 lone 8 85 - 9 - ~695=2, ~1629=2, ~1628=1, 32/8.8=1 HA LEU 68 - HD3 PRO 340 lone 8 100 - 8 - 2518/4.8=1 HA LEU 68 - HD3 PRO 40 lone 7 100 - 7 - 2518/4.8=1 HD2 PRO 58 - HD3 PRO 340 lone 7 71 - 10 - 2.3/1542=2 HA LEU 96 - HD3 PRO 340 lone 7 100 - 7 - ~1182=1 HA LEU 96 - HD3 PRO 40 lone 7 100 - 7 - ~1182=1 HD2 PRO 58 - HD3 PRO 40 lone 7 71 - 10 - 2.3/1542=2 HA ALA 43 - HD3 PRO 340 lone 6 85 - 7 - ~1629=1, ~695=1, ~1628=1 HA GLU 85 - HD3 PRO 340 lone 4 99 - 4 - HA GLU 85 - HD3 PRO 40 lone 4 99 - 4 - HA GLU 114 - HD3 PRO 340 lone 2 81 - 3 - HA GLU 114 - HD3 PRO 40 lone 2 81 - 2 - HA GLU 90 - HD3 PRO 340 lone 1 60 - 1 - HA GLU 90 - HD3 PRO 40 lone 1 60 - 1 - Peak 1556 from c13no.peaks (4.07, 3.85, 50.93 ppm; 3.24 A): 2 out of 54 assignments used, quality = 0.95: HA3 GLY 39 + HD2 PRO 40 OK 86 100 - 86 - 3.7=66, 1501/1.8=16, 1.8/1505=14, ~1506=10...(18) HA3 GLY 39 + HD2 PRO 340 OK 62 100 - 63 - 1501/1.8=13, 1.8/1505=10, 3.7/1548=8, ~1506=8...(20) HA3 GLY 39 - HD3 PRO 398 OK 25 97 - 26 - 1500/2.5=6, ~1499=4, ~114=4, 1.8/1557=3...(7) HA3 GLY 39 - HD3 PRO 98 OK 25 97 - 26 - 1500/2.5=6, ~1499=4, ~114=4, 1.8/1557=3...(7) HA LEU 96 - HD3 PRO 398 OK 21 97 - 22 - 4.8/3447=4, 3408/5.4=3, 3342/5.5=2, 3312/7.9=2...(9) HA LEU 96 - HD3 PRO 98 OK 17 97 - 18 - 6.8=11, 3408/5.4=2, 931/8.0=1 HD2 PRO 58 - HD3 PRO 398 OK 10 66 - 15 - 996/2.3=1, 2.3/1543=1 HD2 PRO 58 - HD3 PRO 98 poor 10 66 - 15 - 996/2.3=1, 2.3/1543=1 HA ALA 42 - HD2 PRO 340 lone 9 99 - 10 - 1555/1.8=1, ~702=1, 7.6/17=1, 954/3.7=1 HA ALA 43 - HD2 PRO 40 lone 7 85 - 9 - 32/8.8=2, ~1629=1, ~695=1, ~1628=1 HA ALA 42 - HD2 PRO 40 lone 7 99 - 7 - ~702=2, 954/3.7=1, 1555/1.8=1, 6.4/1560=1 HD2 PRO 58 - HD2 PRO 340 lone 7 71 - 9 - 2.3/1543=1 HA LEU 96 - HD2 PRO 340 lone 7 100 - 7 - HD2 PRO 58 - HD2 PRO 40 lone 6 71 - 9 - HA LEU 96 - HD2 PRO 40 lone 6 100 - 6 - HA LEU 68 - HD2 PRO 340 lone 6 100 - 6 - HA LEU 68 - HD2 PRO 40 lone 6 100 - 6 - HA ALA 43 - HD2 PRO 340 lone 6 85 - 7 - ~1629=1 HD2 PRO 58 - HD2 PRO 426 poor 5 46 - 10 - ~1066=1 HD2 PRO 58 - HD2 PRO 126 poor 5 46 - 10 - ~1066=1 HA LEU 68 - HD3 PRO 398 lone 4 97 - 4 - HA LEU 68 - HD3 PRO 98 lone 4 97 - 4 - HA GLU 85 - HD3 PRO 398 lone 3 95 - 3 - HA GLU 85 - HD3 PRO 98 lone 3 95 - 3 - HA GLU 85 - HD2 PRO 340 lone 2 99 - 2 - HA GLU 85 - HD2 PRO 40 lone 2 99 - 2 - HA ALA 42 - HD3 PRO 398 lone 2 95 - 2 - HA ALA 42 - HD3 PRO 98 lone 2 95 - 2 - HA LEU 96 - HD2 PRO 426 lone 2 76 - 2 - HA LEU 96 - HD2 PRO 126 lone 2 76 - 2 - HA GLU 114 - HD2 PRO 340 lone 2 81 - 2 - HA GLU 114 - HD2 PRO 40 lone 2 81 - 2 - HA GLU 114 - HD3 PRO 398 lone 2 75 - 2 - HA GLU 114 - HD3 PRO 98 lone 2 75 - 2 - HA3 GLY 39 - HD2 PRO 426 lone 1 75 - 2 - HA3 GLY 39 - HD2 PRO 126 lone 1 75 - 2 - HA ALA 43 - HD3 PRO 398 lone 1 80 - 2 - HA ALA 43 - HD3 PRO 98 lone 1 80 - 2 - HA ALA 42 - HD2 PRO 426 lone 1 73 - 1 - HA ALA 42 - HD2 PRO 126 lone 1 73 - 1 - HA GLU 90 - HD2 PRO 340 lone 1 60 - 1 - HA GLU 90 - HD2 PRO 40 lone 1 60 - 1 - HA LEU 68 - HD2 PRO 426 lone 0 76 - 1 - HA LEU 68 - HD2 PRO 126 lone 0 76 - 1 - HA GLU 85 - HD2 PRO 426 lone 0 73 - 1 - HA GLU 85 - HD2 PRO 126 lone 0 73 - 1 - HA GLU 114 - HD2 PRO 426 lone 0 54 - 1 - HA GLU 114 - HD2 PRO 126 lone 0 54 - 1 - HA GLU 90 - HD3 PRO 398 lone 0 55 - 1 - HA GLU 90 - HD3 PRO 98 lone 0 55 - 0 - HA ALA 43 - HD2 PRO 426 lone 0 58 - 0 - HA ALA 43 - HD2 PRO 126 lone 0 58 - 0 - HA GLU 90 - HD2 PRO 426 lone 0 38 - 0 - HA GLU 90 - HD2 PRO 126 lone 0 38 - 0 - Peak 1557 from c13no.peaks (4.22, 3.85, 50.93 ppm; 3.49 A): 2 out of 54 assignments used, quality = 0.98: HA2 GLY 39 + HD2 PRO 40 OK 93 99 - 93 - 3.7=83, 1506/1.8=18, ~1501=12, 1.8/1556=9...(17) HA2 GLY 39 + HD2 PRO 340 OK 71 99 - 72 - 1505=16, 1506/1.8=14, ~1501=9, 3.7/1548=9...(22) HA2 GLY 39 - HD3 PRO 398 OK 27 95 - 29 - 1499/2.5=7, ~1500=5, ~114=5, 1.8/1556=3...(7) HA2 GLY 39 - HD3 PRO 98 OK 27 95 - 28 - 1499/2.5=7, ~1500=5, ~114=5, 1.8/1556=3...(7) HA3 GLY 57 - HD3 PRO 398 lone 5 93 - 6 - HA3 GLY 57 - HD3 PRO 98 lone 5 93 - 6 - HA GLU 60 - HD2 PRO 340 lone 5 100 - 5 - HA3 GLY 57 - HD2 PRO 426 lone 5 71 - 7 - HA GLU 60 - HD2 PRO 40 lone 5 100 - 5 - HA3 GLY 57 - HD2 PRO 126 lone 5 71 - 7 - HA GLU 53 - HD3 PRO 398 lone 5 87 - 6 - 5.0/1552=1 HA GLU 53 - HD3 PRO 98 lone 5 87 - 5 - 5.0/1552=1 HA GLU 53 - HD2 PRO 340 lone 4 92 - 5 - HA3 GLY 57 - HD2 PRO 340 lone 4 97 - 4 - HA GLU 67 - HD2 PRO 340 lone 4 99 - 4 - HA GLU 53 - HD2 PRO 40 lone 4 92 - 5 - HA3 GLY 57 - HD2 PRO 40 lone 4 97 - 4 - HA GLU 67 - HD2 PRO 40 lone 4 99 - 4 - HA GLU 60 - HD3 PRO 398 lone 4 96 - 4 - HA GLU 60 - HD3 PRO 98 lone 4 96 - 4 - HA GLU 67 - HD3 PRO 398 lone 3 96 - 3 - HA GLU 67 - HD3 PRO 98 lone 3 96 - 3 - HA ALA 117 - HD2 PRO 340 lone 2 76 - 2 - HA ALA 117 - HD2 PRO 40 lone 2 76 - 2 - HA ALA 117 - HD3 PRO 398 lone 2 71 - 2 - HA ALA 117 - HD3 PRO 98 lone 2 71 - 2 - HA2 GLY 39 - HD2 PRO 426 lone 2 73 - 2 - HA LEU 86 - HD2 PRO 340 lone 2 63 - 3 - HA2 GLY 39 - HD2 PRO 126 lone 2 73 - 2 - HA LEU 86 - HD2 PRO 40 lone 2 63 - 3 - HA LEU 118 - HD2 PRO 340 lone 2 68 - 2 - HA LEU 118 - HD2 PRO 40 lone 1 68 - 2 - HA GLU 60 - HD2 PRO 426 lone 1 75 - 2 - HA GLU 60 - HD2 PRO 126 lone 1 75 - 2 - HA LEU 118 - HD3 PRO 398 lone 1 63 - 2 - HA LEU 118 - HD3 PRO 98 lone 1 63 - 1 - HA GLU 53 - HD2 PRO 426 lone 1 64 - 1 - HA GLU 53 - HD2 PRO 126 lone 1 64 - 1 - HA GLU 76 - HD3 PRO 398 lone 1 66 - 1 - HA GLU 76 - HD3 PRO 98 lone 1 66 - 1 - HA GLU 76 - HD2 PRO 340 lone 1 71 - 1 - HA LEU 86 - HD3 PRO 398 lone 1 58 - 1 - HA LEU 86 - HD3 PRO 98 lone 1 58 - 1 - HA GLU 76 - HD2 PRO 126 lone 1 46 - 1 - HA GLU 76 - HD2 PRO 40 lone 1 71 - 1 - HA GLU 76 - HD2 PRO 426 lone 1 46 - 1 - HA ALA 117 - HD2 PRO 126 lone 0 50 - 1 - HA ALA 117 - HD2 PRO 426 lone 0 50 - 1 - HA LEU 86 - HD2 PRO 426 lone 0 40 - 1 - HA GLU 67 - HD2 PRO 426 lone 0 74 - 1 - HA GLU 67 - HD2 PRO 126 lone 0 74 - 1 - HA LEU 86 - HD2 PRO 126 lone 0 40 - 1 - HA LEU 118 - HD2 PRO 426 lone 0 44 - 1 - HA LEU 118 - HD2 PRO 126 lone 0 44 - 1 - Peak 1558 from c13no.peaks (7.98, 3.70, 50.93 ppm; 4.71 A): 4 out of 12 assignments used, quality = 0.93: H GLU 41 + HD3 PRO 40 OK 73 92 - 80 - 5.6=60, 1562/2.3=11, 6.6/1501=9, 6.6/1506=9...(15) H GLU 41 + HD3 PRO 340 OK 63 92 - 69 - 3.7/18=12, 5.0/1544=11, 3.6/13=11, 5.0/1542=9...(19) H GLY 121 + HD3 PRO 340 OK 16 96 - 17 - 1316/2.9=6, 1317/2.3=2, 619/3.7=2, 1562/2.3=2 H GLY 121 + HD3 PRO 40 OK 15 96 - 16 - 1316/2.9=6, 1317/2.3=2, 619/3.7=2, 1562/2.3=2 H ARG 70 - HD3 PRO 340 lone 8 90 - 8 - 196/3.7=1, 4.7/1559=1 H ARG 70 - HD3 PRO 40 lone 7 90 - 8 - 196/3.7=1 H VAL 104 - HD3 PRO 340 lone 7 96 - 7 - H LEU 73 - HD3 PRO 340 lone 7 93 - 7 - 4.2/1550=3 H VAL 104 - HD3 PRO 40 lone 7 96 - 7 - H LEU 73 - HD3 PRO 40 lone 7 93 - 7 - 4.2/1550=3 H ARG 124 - HD3 PRO 340 lone 1 73 - 1 - H ARG 124 - HD3 PRO 40 lone 1 73 - 1 - Peak 1559 from c13no.peaks (8.59, 3.70, 50.93 ppm; 4.69 A): 2 out of 8 assignments used, quality = 1.00: H GLY 39 + HD3 PRO 40 OK 97 99 - 98 - 4.8=92, 2.9/1501=23, 2.9/1506=22, ~1505=17...(23) H GLY 39 + HD3 PRO 340 OK 86 99 - 87 - 641=22, 2.9/1501=17, 2.9/1506=17, ~1505=12...(30) H CYS 69 - HD3 PRO 340 OK 10 100 - 10 - 1513/3.7=2, 1512/3.7=1, 3.6/1555=1 H CYS 69 - HD3 PRO 40 lone 10 100 - 10 - 1513/3.7=2, 1512/3.7=1, 3.6/1555=1 H GLU 60 - HD3 PRO 340 lone 9 99 - 9 - 1533/3.7=1, 3.0/1554=1, 1514/3.7=1, 1561/1.8=1 H GLN 105 - HD3 PRO 340 lone 9 98 - 9 - 6.6/518=2 H GLU 60 - HD3 PRO 40 lone 9 99 - 9 - 1533/3.7=1, 3.0/1554=1, 1514/3.7=1 H GLN 105 - HD3 PRO 40 lone 8 98 - 8 - 6.6/518=2 Peak 1560 from c13no.peaks (7.98, 3.85, 50.93 ppm; 4.72 A): 4 out of 36 assignments used, quality = 0.94: H GLU 41 + HD2 PRO 40 OK 73 92 - 79 - 5.6=60, 1558/1.8=14, 1562/2.3=11, 1566/2.3=9...(13) H GLU 41 + HD2 PRO 340 OK 59 92 - 65 - 1558/1.8=12, 3.6/12=10, 5.6/1548=9, 3.7/17=9...(18) H VAL 104 + HD3 PRO 398 OK 29 91 - 32 - 735/2.3=4, 725/7.9=3, 3576/3.0=3, 739/3.6=3...(16) H VAL 104 + HD3 PRO 98 OK 28 91 - 31 - 735/2.3=4, 725/8.0=3, 739/3.6=3, 3576/3.0=3...(16) H ARG 124 - HD2 PRO 126 OK 19 48 - 40 - 7.9=21, 590/4.8=10, 6.2/4083=5, 1339/8.1=3...(7) H GLY 121 - HD2 PRO 340 OK 17 96 - 17 - 1316/2.9=6, 1558/1.8=3, 1317/2.3=2, 619/3.7=2 H GLU 41 - HD3 PRO 398 OK 16 87 - 19 - 3.7/17=2, 3.6/12=2, 6.6/1557=1, 5.6/1548=1...(8) H GLY 121 - HD2 PRO 40 OK 16 96 - 17 - 1316/2.9=6, 1558/1.8=3, 1317/2.3=2, 619/3.7=2 H GLU 41 - HD3 PRO 98 OK 16 87 - 18 - 3.7/17=2, 3.6/12=2, 6.6/1557=1, 5.6/1548=1...(8) H ARG 124 - HD3 PRO 398 OK 12 68 - 18 - 1330/2.5=14, 1330/3447=1 H ARG 124 - HD2 PRO 426 OK 11 48 - 22 - 590/4.8=7, 4056/6.9=4, 1339/7.8=3, 1337/4.8=3...(7) H ARG 124 - HD3 PRO 98 OK 11 68 - 16 - 1330/2.5=13 H GLU 41 - HD2 PRO 426 poor 8 64 - 13 - 734/3.0=2, ~4081=1, ~22=1, ~20=1 H GLU 41 - HD2 PRO 126 poor 8 64 - 13 - 734/3.0=2, ~4081=1, ~22=1, ~20=1 H ARG 70 - HD2 PRO 340 lone 7 90 - 8 - 1558/1.8=1, 196/3.7=1 H VAL 104 - HD2 PRO 340 lone 7 96 - 7 - 1558/1.8=1 H ARG 70 - HD2 PRO 40 lone 7 90 - 8 - 1558/1.8=1, 196/3.7=1 H VAL 104 - HD2 PRO 40 lone 7 96 - 7 - 1558/1.8=1 H GLY 121 - HD3 PRO 398 lone 7 91 - 8 - ~3610=3 H GLY 121 - HD3 PRO 98 lone 7 91 - 8 - ~3610=3 H LEU 73 - HD2 PRO 340 lone 6 93 - 7 - 4.2/1552=2, 1558/1.8=1 H LEU 73 - HD2 PRO 40 lone 6 93 - 6 - 4.2/1552=2, 1558/1.8=1 H LEU 73 - HD3 PRO 398 lone 5 88 - 6 - ~1115=1 H LEU 73 - HD3 PRO 98 lone 5 88 - 6 - ~1115=1 H VAL 104 - HD2 PRO 126 lone 4 68 - 6 - ~3587=1 H VAL 104 - HD2 PRO 426 lone 4 68 - 6 - ~3587=1 H ARG 70 - HD3 PRO 398 lone 3 85 - 3 - H ARG 70 - HD3 PRO 98 lone 3 85 - 3 - H LEU 73 - HD2 PRO 126 lone 2 66 - 3 - H LEU 73 - HD2 PRO 426 lone 2 66 - 3 - H GLY 121 - HD2 PRO 426 lone 1 68 - 2 - H GLY 121 - HD2 PRO 126 lone 1 68 - 2 - H ARG 124 - HD2 PRO 340 lone 1 73 - 1 - H ARG 124 - HD2 PRO 40 lone 1 73 - 1 - H ARG 70 - HD2 PRO 126 lone 1 63 - 1 - H ARG 70 - HD2 PRO 426 lone 1 63 - 1 - Peak 1561 from c13no.peaks (8.59, 3.85, 50.93 ppm; 4.68 A): 4 out of 24 assignments used, quality = 1.00: H GLY 39 + HD2 PRO 40 OK 97 99 - 98 - 4.8=92, 641/1.8=23, 2.9/1505=20, ~1501=16...(23) H GLY 39 + HD2 PRO 340 OK 83 99 - 85 - 641/1.8=20, 2.9/1505=14, ~1501=12, ~1506=12...(30) H GLY 39 + HD3 PRO 398 OK 47 95 - 50 - 114/2.5=17, 640/1.8=8, ~1499=7, ~1500=7...(14) H GLY 39 + HD3 PRO 98 OK 46 95 - 49 - 114/2.5=17, 640/1.8=8, ~1499=7, ~1500=7...(13) H GLN 105 - HD3 PRO 398 OK 24 94 - 26 - 513/3.6=4, 1220/7.9=4, 1217/3.0=3, 1215/3.0=3...(11) H GLN 105 - HD3 PRO 98 OK 21 94 - 23 - 1220/8.0=3, 513/3.6=3, 1215/3.0=3, 1217/3.0=3...(8) H GLU 60 - HD3 PRO 398 OK 11 95 - 11 - 859=1 H GLU 60 - HD2 PRO 340 OK 11 99 - 11 - 1559/1.8=1, 1533/3.7=1, 1514/3.7=1 H GLU 60 - HD3 PRO 98 OK 11 95 - 11 - 859=1 H GLU 60 - HD2 PRO 40 OK 10 99 - 10 - 1559/1.8=1, 1533/3.7=1, 1514/3.7=1 H CYS 69 - HD2 PRO 340 lone 9 100 - 9 - 1559/1.8=2, 1513/3.7=2, 1512/3.7=1 H CYS 69 - HD2 PRO 40 lone 9 100 - 9 - 1559/1.8=2, 1513/3.7=2, 1512/3.7=1 H GLN 105 - HD2 PRO 340 lone 7 98 - 7 - 1559/1.8=1 H GLN 105 - HD2 PRO 40 lone 7 98 - 7 - 1559/1.8=1 H GLU 60 - HD2 PRO 126 lone 4 72 - 5 - H GLU 60 - HD2 PRO 426 lone 4 72 - 5 - H CYS 69 - HD3 PRO 398 lone 4 97 - 4 - H CYS 69 - HD3 PRO 98 lone 4 97 - 4 - H GLY 39 - HD2 PRO 426 lone 3 72 - 4 - H GLY 39 - HD2 PRO 126 lone 3 72 - 4 - H GLN 105 - HD2 PRO 426 lone 2 72 - 3 - 4085/3.0=1 H GLN 105 - HD2 PRO 126 lone 2 72 - 3 - 4085/3.0=1 H CYS 69 - HD2 PRO 426 lone 1 76 - 1 - H CYS 69 - HD2 PRO 126 lone 1 76 - 1 - Peak 1562 from c13no.peaks (7.97, 2.11, 27.95 ppm; 4.62 A): 2 out of 24 assignments used, quality = 0.95: H GLU 41 + HG3 PRO 40 OK 86 98 - 88 - 5.0=76, 3.6/1546=19, 1558/2.3=12, 1566/1.8=10...(12) H GLU 41 + HG3 PRO 340 OK 61 98 - 63 - 3.6/1546=14, 3.7/1538=12, 1558/2.3=10, 730/2.2=10...(15) H VAL 104 - HG3 PRO 98 OK 21 66 - 32 - 735/1.8=4, 3576/2.3=3, 739/3.8=3, 2.9/3595=3...(14) H VAL 104 - HG3 PRO 398 OK 20 66 - 30 - 735/1.8=4, 3576/2.3=3, 739/3.8=3, 2.9/3595=3...(12) H GLY 121 - HG3 PRO 340 OK 16 99 - 16 - 1316/2.2=7, 1558/2.3=3, 1317/1.8=2, 1560/2.3=1 H GLY 121 - HG3 PRO 40 OK 15 99 - 15 - 1316/2.2=6, 1558/2.3=2, 1317/1.8=2, 1560/2.3=1 H LEU 73 - HG3 PRO 340 lone 8 83 - 9 - 5.9/222=3, 1558/2.3=1 H GLU 41 - HG3 PRO 98 poor 8 64 - 12 - 1560/2.3=1, 735/1.8=1, 3.7/1535=1, 3.6/1546=1 H VAL 104 - HG3 PRO 340 lone 7 99 - 7 - 1558/2.3=1, 1568/2.2=1 H ARG 70 - HG3 PRO 340 lone 7 97 - 7 - 1558/2.3=1 H GLU 41 - HG3 PRO 398 poor 7 64 - 11 - 1560/2.3=1, 3.7/1535=1, 735/1.8=1, 3.6/1546=1 H LEU 73 - HG3 PRO 40 lone 7 83 - 9 - 5.9/222=3, 1558/2.3=1 H VAL 104 - HG3 PRO 40 lone 7 99 - 7 - 1558/2.3=1 H ARG 70 - HG3 PRO 40 lone 7 97 - 7 - 1558/2.3=1 H ALA 115 - HG3 PRO 340 lone 5 71 - 6 - H ALA 115 - HG3 PRO 40 lone 4 71 - 6 - H ALA 115 - HG3 PRO 98 lone 2 41 - 6 - 4.6/1563=1 H ALA 115 - HG3 PRO 398 lone 2 41 - 5 - 4.6/1563=1 H GLY 121 - HG3 PRO 98 lone 2 66 - 3 - H ARG 70 - HG3 PRO 98 lone 2 63 - 3 - H LEU 73 - HG3 PRO 98 lone 2 49 - 4 - H GLY 121 - HG3 PRO 398 lone 2 66 - 3 - H ARG 70 - HG3 PRO 398 lone 2 63 - 3 - H LEU 73 - HG3 PRO 398 lone 2 49 - 3 - Peak 1563 from c13no.peaks (8.51, 2.11, 27.95 ppm; 4.49 A): 0 out of 28 assignments used, low quality = 0.31: H GLN 101 - HG3 PRO 98 OK 18 58 - 31 - 453/5.0=7, 3438/3.8=7, 1135/2.3=3, ~3598=2...(11) H GLN 101 - HG3 PRO 398 OK 16 58 - 28 - 3438/3.8=7, 453/5.0=7, 1135/2.3=4, ~3598=3...(9) H LEU 68 - HG3 PRO 340 lone 9 100 - 9 - H LEU 68 - HG3 PRO 40 lone 8 100 - 8 - H ALA 116 - HG3 PRO 98 poor 8 66 - 12 - 3438/3.8=1, ~1622=1, 975/2.3=1 H ALA 116 - HG3 PRO 398 poor 7 66 - 11 - 3438/3.8=1, ~1622=1, 975/2.3=1 H LEU 89 - HG3 PRO 98 lone 6 67 - 9 - 453/5.0=2, 3438/3.8=2 H GLN 59 - HG3 PRO 98 poor 5 47 - 11 - 3438/3.8=2 H GLN 59 - HG3 PRO 398 poor 5 47 - 11 - 3438/3.8=2, 834/2.3=1 H ALA 116 - HG3 PRO 340 lone 5 100 - 5 - H LEU 89 - HG3 PRO 398 lone 5 67 - 7 - 453/5.0=2, 3438/3.8=2 H ALA 116 - HG3 PRO 40 lone 5 100 - 5 - H GLN 59 - HG3 PRO 340 lone 4 81 - 5 - H GLN 59 - HG3 PRO 40 lone 4 81 - 5 - H LEU 68 - HG3 PRO 98 lone 4 67 - 6 - H LEU 68 - HG3 PRO 398 lone 4 67 - 5 - H LEU 89 - HG3 PRO 340 lone 3 100 - 3 - H LEU 89 - HG3 PRO 40 lone 3 100 - 3 - H GLN 101 - HG3 PRO 340 lone 1 93 - 2 - H GLN 101 - HG3 PRO 40 lone 1 93 - 1 - H GLY 127 - HG3 PRO 98 lone 1 47 - 3 - H GLY 127 - HG3 PRO 40 lone 1 81 - 1 - H GLY 127 - HG3 PRO 340 lone 1 81 - 1 - H GLY 127 - HG3 PRO 398 lone 1 47 - 2 - H SER 79 - HG3 PRO 340 lone 1 57 - 1 - H SER 79 - HG3 PRO 40 lone 1 57 - 1 - H SER 79 - HG3 PRO 98 lone 0 32 - 1 - H SER 79 - HG3 PRO 398 lone 0 32 - 1 - Peak 1565 from c13no.peaks (6.86, 2.27, 27.95 ppm; 4.81 A): 0 out of 4 assignments used, low quality = 0.28: HE22 GLN 64 - HG2 PRO 340 OK 11 93 - 12 - 921/2.2=2, ~912=2, 3.5/1536=2, 3.5/2334=1 HE22 GLN 64 - HG2 PRO 40 OK 10 93 - 11 - 921/2.2=2, ~912=2, 3.5/1536=2, 3.5/2334=1 HE22 GLN 64 - HG2 PRO 358 OK 10 92 - 11 - 923/2.3=3, ~914=2, ~2163=1, 3.5/1536=1 HE22 GLN 64 - HG2 PRO 58 poor 10 92 - 11 - 923/2.3=3, ~914=2, ~2163=1, 3.5/1536=1 Peak 1566 from c13no.peaks (7.97, 2.27, 27.95 ppm; 4.47 A): 2 out of 28 assignments used, quality = 0.94: H GLU 41 + HG2 PRO 40 OK 84 100 - 84 - 5.0=69, 3.6/1547=16, 1562/1.8=10, 1558/2.3=10...(14) H GLU 41 + HG2 PRO 340 OK 60 100 - 60 - 3.6/1547=12, 3.7/1536=10, 1568/2.2=9, 1558/2.3=9...(18) H ALA 115 - HG2 PRO 358 OK 24 83 - 29 - 1281/2.3=4, 4.6/2178=3, 4.0/510=3, 568/2.3=3...(12) H ALA 115 - HG2 PRO 58 OK 23 83 - 28 - 1281/2.3=4, 4.6/2178=3, 4.0/510=3, 568/2.3=3...(12) H GLY 121 - HG2 PRO 340 OK 19 100 - 19 - 1316/2.2=6, 1317=3, 1558/2.3=2, 1562/1.8=2...(6) H GLY 121 - HG2 PRO 40 OK 18 100 - 18 - 1316/2.2=6, 1317=3, 1558/2.3=2, 1562/1.8=2...(6) H GLY 121 - HG2 PRO 358 OK 11 99 - 11 - 1317=2, 6.6/606=1, 6.6/1755=1, 6.9/544=1 H GLY 121 - HG2 PRO 58 OK 11 99 - 11 - 1317=2, 6.6/606=1, 6.6/1755=1, 6.9/544=1 H GLU 41 - HG2 PRO 358 lone 9 99 - 9 - 3.7/1536=1, 3.6/1547=1, 5.6/1542=1 H GLU 41 - HG2 PRO 58 lone 9 99 - 9 - 3.7/1536=1, 3.6/1547=1, 5.6/1542=1 H VAL 104 - HG2 PRO 358 lone 7 99 - 7 - H VAL 104 - HG2 PRO 58 lone 7 99 - 7 - H ARG 70 - HG2 PRO 340 lone 7 100 - 6 - 1558/2.3=1 H VAL 104 - HG2 PRO 340 lone 6 100 - 6 - 1568/2.2=1, 1558/2.3=1 H ARG 70 - HG2 PRO 40 lone 6 100 - 6 - 1558/2.3=1 H VAL 104 - HG2 PRO 40 lone 6 100 - 6 - H ALA 115 - HG2 PRO 340 lone 5 85 - 6 - H ALA 115 - HG2 PRO 40 lone 5 85 - 6 - 573/6.0=1 H LEU 73 - HG2 PRO 340 lone 5 68 - 7 - 5.9/221=2 H LEU 73 - HG2 PRO 40 lone 5 68 - 7 - 5.9/221=2 H ARG 70 - HG2 PRO 358 lone 3 99 - 3 - H ARG 70 - HG2 PRO 58 lone 3 99 - 3 - H GLY 128 - HG2 PRO 358 lone 2 66 - 3 - H GLY 128 - HG2 PRO 58 lone 2 66 - 3 - H GLY 128 - HG2 PRO 340 lone 1 68 - 2 - H GLY 128 - HG2 PRO 40 lone 1 68 - 2 - H LEU 73 - HG2 PRO 358 lone 1 66 - 1 - H LEU 73 - HG2 PRO 58 lone 1 66 - 1 - Peak 1567 from c13no.peaks (7.18, 2.74, 32.29 ppm; 4.62 A): 4 out of 6 assignments used, quality = 0.78: HD1 TRP 72 + QB PRO 340 OK 49 99 - 49 - 51/2.2=21, 222/2.2=7, 221/2.2=7, 220=5...(10) HD1 TRP 72 + QB PRO 40 OK 47 99 - 48 - 51/2.2=21, 222/2.2=7, 221/2.2=7, 52/4.8=5...(9) H LEU 86 + QB PRO 340 OK 11 99 - 11 - 4.5/3059=1, 382/2.9=1, 377/5.0=1 H LEU 86 + QB PRO 40 OK 10 99 - 10 - 4.5/3059=1, 382/2.9=1, 377/4.8=1 HZ PHE 47 - QB PRO 340 lone 2 100 - 2 - HZ PHE 47 - QB PRO 40 lone 2 100 - 2 - Peak 1568 from c13no.peaks (7.96, 2.74, 32.29 ppm; 4.73 A): 2 out of 12 assignments used, quality = 1.00: H GLU 41 + QB PRO 40 OK 100 100 - 100 - 3.7=100 H GLU 41 + QB PRO 340 OK 71 100 - 72 - 3.6/14=16, 730=11, 5.0/1538=9, 5.6/18=8...(21) H GLY 121 - QB PRO 340 OK 17 99 - 17 - 1316=5, 1317/2.2=2, 1562/2.2=2, 1558/2.9=2 H GLY 121 - QB PRO 40 OK 16 99 - 16 - 1316=5, 1317/2.2=2, 1558/2.9=2, 1562/2.2=2 H VAL 104 - QB PRO 340 lone 8 99 - 7 - H ARG 70 - QB PRO 340 lone 7 100 - 7 - H VAL 104 - QB PRO 40 lone 7 99 - 7 - H ARG 70 - QB PRO 40 lone 7 100 - 7 - H ALA 115 - QB PRO 340 lone 6 95 - 6 - 573/5.0=2 H ALA 115 - QB PRO 40 lone 6 95 - 6 - 573/4.8=2 H GLY 128 - QB PRO 340 lone 1 83 - 2 - H GLY 128 - QB PRO 40 lone 1 83 - 2 - Peak 1571 from c13no.peaks (1.80, 2.19, 35.07 ppm; 3.84 A): 2 out of 26 assignments used, quality = 1.00: HB3 GLU 41 + HG3 GLU 41 OK 100 100 - 100 - 3.0=100 HB3 GLU 41 + HG3 GLU 341 OK 54 100 - 55 - 3.0/1308=8, 25/3.0=8, 30/1.8=7, 4.0/735=6...(17) HB ILE 100 - HG3 GLU 341 poor 10 85 - 11 - 25/3.0=2, 3457/1.8=1 HB ILE 100 - HG3 GLU 41 poor 9 85 - 11 - 25/3.0=2, 3457/1.8=1 HB3 ARG 74 - HG3 GLU 341 lone 7 100 - 7 - HB3 ARG 74 - HG3 GLU 41 lone 7 100 - 7 - HG LEU 87 - HG3 GLU 41 lone 6 95 - 6 - HG LEU 87 - HG3 GLU 341 lone 6 95 - 6 - HG LEU 84 - HG3 GLU 341 lone 4 76 - 5 - 2.1/3004=1 HG LEU 84 - HG3 GLU 41 lone 4 76 - 5 - QE MET 83 - HG3 GLU 341 lone 4 78 - 5 - 1638=2 QE MET 83 - HG3 GLU 41 lone 4 78 - 5 - 1638=2 HG LEU 86 - HG3 GLU 41 lone 4 97 - 4 - HG LEU 86 - HG3 GLU 341 lone 4 97 - 4 - HB3 GLU 53 - HG3 GLU 341 lone 2 100 - 2 - HB3 GLU 53 - HG3 GLU 41 lone 2 100 - 2 - HB3 ARG 124 - HG3 GLU 41 lone 2 100 - 2 - HB3 ARG 124 - HG3 GLU 341 lone 1 100 - 1 - HG2 ARG 78 - HG3 GLU 341 lone 1 65 - 2 - HG2 ARG 78 - HG3 GLU 41 lone 1 65 - 2 - QB ARG 48 - HG3 GLU 41 lone 1 95 - 1 - QB ARG 48 - HG3 GLU 341 lone 1 95 - 1 - HG3 PRO 112 - HG3 GLU 41 lone 1 68 - 2 - HG3 PRO 112 - HG3 GLU 341 lone 1 68 - 2 - HG2 ARG 123 - HG3 GLU 41 lone 0 68 - 1 - HG2 ARG 123 - HG3 GLU 341 lone 0 68 - 1 - Peak 1572 from c13no.peaks (4.47, 2.19, 35.07 ppm; 4.34 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 41 + HG3 GLU 41 OK 100 100 - 100 - 4.0=100 HA GLU 41 + HG3 GLU 341 OK 65 100 - 65 - 1308=17, 3.0/735=10, 23/3.0=10, 1573/1.8=10...(16) HA PRO 109 - HG3 GLU 341 lone 10 100 - 10 - 1573/1.8=2, 23/3.0=2, 27/3.0=2, 118/5.1=1 HA PRO 109 - HG3 GLU 41 lone 10 100 - 10 - 1573/1.8=2, 23/3.0=2, 27/3.0=2, 118/5.0=1 HA LEU 87 - HG3 GLU 41 lone 5 60 - 9 - 1573/1.8=1 HA LEU 87 - HG3 GLU 341 lone 5 60 - 8 - 1573/1.8=1 HA PRO 126 - HG3 GLU 341 lone 5 60 - 9 - 23/3.0=1, ~26=1, ~3690=1, 27/3.0=1 HA PRO 126 - HG3 GLU 41 lone 5 60 - 9 - 23/3.0=1, ~26=1, ~3690=1, 27/3.0=1 HA SER 79 - HG3 GLU 341 lone 2 81 - 3 - HA SER 79 - HG3 GLU 41 lone 2 81 - 3 - HB2 SER 79 - HG3 GLU 341 lone 2 81 - 3 - HB2 SER 79 - HG3 GLU 41 lone 2 81 - 2 - Peak 1573 from c13no.peaks (4.47, 2.32, 35.07 ppm; 4.72 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 41 + HG2 GLU 41 OK 100 100 - 100 - 4.0=100 HA GLU 41 + HG2 GLU 341 OK 69 100 - 70 - 1308/1.8=15, 23/3.0=11, 22=11, 21/3.0=10...(16) HA PRO 109 - HG2 GLU 41 OK 12 100 - 12 - 1572/1.8=2, 23/3.0=2, 27/3.0=2, 118/5.0=2...(6) HA PRO 109 - HG2 GLU 341 OK 12 100 - 12 - 1572/1.8=2, 23/3.0=2, 27/3.0=2, 118/5.1=2...(6) HA LEU 87 - HG2 GLU 41 poor 7 60 - 12 - 1572/1.8=1 HA LEU 87 - HG2 GLU 341 poor 7 60 - 12 - 1572/1.8=1 HA PRO 126 - HG2 GLU 341 poor 7 60 - 11 - ~26=1, ~3690=1, 23/3.0=1, 27/3.0=1...(6) HA PRO 126 - HG2 GLU 41 poor 7 60 - 11 - ~26=1, ~3690=1, 23/3.0=1, 27/3.0=1...(6) HA SER 79 - HG2 GLU 341 lone 2 81 - 3 - HA SER 79 - HG2 GLU 41 lone 2 81 - 3 - HB2 SER 79 - HG2 GLU 341 lone 2 81 - 3 - HB2 SER 79 - HG2 GLU 41 lone 2 81 - 3 - Peak 1576 from c13no.peaks (7.55, 4.05, 55.20 ppm; 4.03 A): 4 out of 8 assignments used, quality = 0.82: H ARG 46 + HA ALA 343 OK 49 100 - 49 - 127/3.6=10, 5.0/1581=6, 4.6/1578=6, 1847/5.4=6...(17) H ARG 46 + HA ALA 43 OK 44 100 - 44 - 127/3.6=10, 1847/5.4=6, 4.6/1578=6, 1653/2.1=6...(12) H ARG 46 + HA ALA 42 OK 20 95 - 21 - 127/6.4=5, 1847/7.8=3, 1653/5.0=3, 4.6/1578=3...(7) H ARG 46 + HA ALA 342 OK 20 95 - 21 - 127/6.9=4, 1653/4.4=3, 4.6/1578=3, 1847/8.3=3...(7) H LEU 87 - HA ALA 343 poor 8 76 - 10 - 1653/2.1=2 H LEU 87 - HA ALA 43 lone 7 76 - 9 - 1653/2.1=2 H LEU 87 - HA ALA 42 lone 4 68 - 5 - 1653/5.0=1 H LEU 87 - HA ALA 342 lone 4 68 - 5 - 1653/4.4=1 Peak 1577 from c13no.peaks (7.87, 4.05, 55.20 ppm; 3.22 A): 3 out of 24 assignments used, quality = 1.00: H ALA 42 + HA ALA 42 OK 96 96 - 100 - 3.0=100 H ALA 43 + HA ALA 43 OK 90 90 - 100 - 2.9=100 H ALA 43 + HA ALA 42 OK 68 83 - 82 - 3.6=73, 698/2.1=16, 1654/5.0=5, 129/5.4=3...(9) H ALA 42 - HA ALA 43 OK 40 100 - 40 - 6.5=12, 700/4.9=9, 1654/2.1=6, 579/3.6=6...(10) H ALA 43 - HA ALA 343 OK 26 90 - 29 - 699=5, 697/2.1=5, 121/3.6=4, 2.9/37=3...(13) H ALA 42 - HA ALA 343 OK 24 100 - 24 - 580=4, 579/3.6=4, 1654/2.1=3, 700/4.4=2...(9) H ALA 42 - HA ALA 342 OK 23 96 - 25 - 700/2.1=5, 580=5, 2.9/32=2, 120/5.4=2...(10) H ALA 43 - HA ALA 342 OK 19 83 - 23 - 698/2.1=4, 699=4, 2.9/37=2, 697/4.4=2...(10) H GLU 85 - HA ALA 343 lone 5 100 - 5 - H GLU 85 - HA ALA 43 lone 5 100 - 5 - HE21 GLN 71 - HA ALA 343 lone 4 97 - 4 - 1654/2.1=1 H GLU 85 - HA ALA 342 lone 4 95 - 4 - H GLU 85 - HA ALA 42 lone 4 95 - 4 - HE21 GLN 71 - HA ALA 43 lone 4 97 - 4 - 1654/2.1=1 H GLN 82 - HA ALA 343 lone 3 71 - 4 - 1055/5.4=1 H GLN 82 - HA ALA 43 lone 3 71 - 4 - 1055/5.4=1 HE21 GLN 71 - HA ALA 342 lone 2 90 - 2 - HE21 GLN 71 - HA ALA 42 lone 2 90 - 2 - H VAL 119 - HA ALA 343 lone 1 60 - 2 - H VAL 119 - HA ALA 43 lone 1 60 - 2 - H GLN 82 - HA ALA 342 lone 1 63 - 2 - H VAL 119 - HA ALA 342 lone 1 53 - 2 - H VAL 119 - HA ALA 42 lone 1 53 - 2 - H GLN 82 - HA ALA 42 lone 1 63 - 2 - Peak 1578 from c13no.peaks (8.09, 4.05, 55.20 ppm; 4.07 A): 4 out of 16 assignments used, quality = 0.85: H LEU 45 + HA ALA 343 OK 50 87 - 58 - 680=12, 124/3.6=9, 4.5/1581=7, 4.6/1576=7...(22) H LEU 45 + HA ALA 43 OK 48 87 - 56 - 7.0=20, 124/3.6=10, 4.5/1581=7, 4.6/1576=6...(14) H LEU 45 + HA ALA 342 OK 25 79 - 32 - 680=6, 680/5.4=4, 4.5/1581=3, 124/6.9=3...(12) H LEU 45 + HA ALA 42 OK 24 79 - 31 - 680=6, 124/6.4=4, 680/5.3=4, 130/5.4=3...(10) H LEU 62 - HA ALA 343 lone 5 65 - 8 - 879/5.4=1 H LEU 62 - HA ALA 43 lone 5 65 - 7 - 879/5.4=1, 1848/6.1=1 H ALA 102 - HA ALA 342 lone 3 90 - 3 - H ALA 102 - HA ALA 42 lone 3 90 - 3 - H ALA 102 - HA ALA 343 lone 2 97 - 2 - H ALA 102 - HA ALA 43 lone 2 97 - 2 - H LEU 62 - HA ALA 42 lone 2 58 - 3 - H LEU 62 - HA ALA 342 lone 1 58 - 2 - H GLY 106 - HA ALA 343 lone 1 68 - 1 - H GLY 106 - HA ALA 43 lone 1 68 - 1 - H GLY 106 - HA ALA 342 lone 0 61 - 1 - H GLY 106 - HA ALA 42 lone 0 61 - 1 - Peak 1579 from c13no.peaks (8.45, 4.05, 55.20 ppm; 4.28 A): 4 out of 12 assignments used, quality = 0.94: H ARG 44 + HA ALA 43 OK 73 73 - 100 - 3.6=100 H ARG 44 + HA ALA 343 OK 45 73 - 61 - 121/3.0=9, 1655/2.1=9, 4.6/1578=7, 134=6...(24) H ARG 44 + HA ALA 42 OK 40 66 - 60 - 6.4=30, 121/3.6=13, 579/3.0=11, 1655/5.0=8...(11) H ARG 44 + HA ALA 342 OK 27 66 - 42 - 121/3.6=8, 579/2.9=8, 1655/4.4=5, 134=4...(13) H GLU 54 - HA ALA 343 OK 18 96 - 19 - 121/3.0=4, 1655/2.1=3, 134=3, 1845/5.4=2 H GLU 54 - HA ALA 43 OK 18 96 - 19 - 121/2.9=3, 1655/2.1=3, 134=2, 1845/5.4=2...(6) H GLU 54 - HA ALA 42 OK 14 89 - 15 - 579/3.0=4, 121/3.6=3, 134=2, 1655/5.0=2 H GLU 54 - HA ALA 342 OK 14 89 - 15 - 579/2.9=4, 121/3.6=3, 1655/4.4=2, 134=2 H GLU 53 - HA ALA 343 OK 13 100 - 13 - 1655/2.1=3, 121/3.0=3, 4.5/134=1, ~3903=1...(6) H GLU 53 - HA ALA 43 OK 12 100 - 12 - 1655/2.1=3, 121/2.9=3, 4.5/134=1, ~3903=1...(6) H GLU 53 - HA ALA 342 OK 10 96 - 10 - 579/2.9=3, 121/3.6=2, 1655/4.4=2, ~3903=1 H GLU 53 - HA ALA 42 poor 10 96 - 10 - 579/3.0=3, 121/3.6=2, 1655/5.0=1, ~3903=1 Peak 1580 from c13no.peaks (3.24, 4.06, 55.20 ppm; 4.26 A): 10 out of 28 assignments used, quality = 0.77: QD ARG 46 + HA ALA 343 OK 23 84 - 27 - 5.2/1576=5, 2.1/1584=5, ~1627=4, 7.1/1578=3...(10) QD ARG 46 + HA ALA 43 OK 21 84 - 25 - 5.2/1576=5, 2.1/1584=5, ~1627=4, 7.1/1578=3...(9) HA LEU 73 + HA ALA 343 OK 14 95 - 14 - 694/3.0=3, ~1633=2, 3.0/1582=2, 712/3.6=1...(6) HA LEU 73 + HA ALA 43 OK 13 95 - 14 - 694/2.9=3, ~1633=2, 3.0/1582=1, 712/3.6=1...(7) HB2 PHE 50 + HA ALA 343 OK 12 75 - 15 - 2012/2.1=2, ~2008=2, 694/3.0=2, ~278=2...(7) QD ARG 46 + HA ALA 342 OK 11 92 - 12 - 694/3.6=2, 5.2/1576=2, 2.1/1584=2, 1797/2.1=1...(6) QD ARG 46 + HA ALA 42 OK 11 92 - 12 - 694/3.6=2, 5.2/1576=2, 2.1/1584=2, 1797/2.1=1...(6) HB2 PHE 50 + HA ALA 43 OK 11 75 - 15 - 2012/2.1=2, ~2008=2, 694/2.9=2, ~278=2...(6) HD3 PRO 97 + HA ALA 343 OK 11 95 - 11 - 694/3.0=2, 3383=2, ~3394=1 HD3 PRO 97 + HA ALA 43 OK 10 95 - 11 - 694/2.9=2, 3383=2, ~3394=1 HD3 PRO 97 - HA ALA 342 lone 9 100 - 9 - 694/3.6=2, 3383=1, 1797/2.1=1 HA LEU 73 - HA ALA 42 lone 9 100 - 9 - 694/3.6=3, 1797/2.1=1 HD3 PRO 97 - HA ALA 42 lone 9 100 - 9 - 694/3.6=1, 3383=1, 1797/2.1=1 HA LEU 73 - HA ALA 342 lone 9 100 - 9 - 694/3.6=3, 1797/2.1=1 HB2 PHE 50 - HA ALA 342 lone 6 83 - 7 - 694/3.6=2, 1797/2.1=2, 2012/4.4=2 HB2 PHE 50 - HA ALA 42 lone 6 83 - 7 - 694/3.6=2, 1797/2.1=2, 2012/5.0=1 QD ARG 103 - HA ALA 342 lone 3 100 - 3 - QD ARG 103 - HA ALA 42 lone 3 100 - 3 - QD ARG 103 - HA ALA 343 lone 3 95 - 3 - QD ARG 103 - HA ALA 43 lone 3 95 - 3 - HD2 ARG 70 - HA ALA 343 lone 2 90 - 3 - HD2 ARG 70 - HA ALA 43 lone 2 90 - 2 - HD2 ARG 70 - HA ALA 342 lone 2 97 - 2 - HD2 ARG 70 - HA ALA 42 lone 2 97 - 2 - QD ARG 124 - HA ALA 342 lone 1 87 - 1 - QD ARG 124 - HA ALA 42 lone 1 87 - 1 - QD ARG 124 - HA ALA 343 lone 1 79 - 1 - QD ARG 124 - HA ALA 43 lone 1 79 - 1 - Peak 1581 from c13no.peaks (0.82, 4.05, 55.20 ppm; 3.59 A): 4 out of 16 assignments used, quality = 0.80: QD1 LEU 45 + HA ALA 343 OK 45 99 - 46 - 1948=11, 3.1/1868=6, 4.5/1578=5, 3.1/1583=5...(16) QD1 LEU 45 + HA ALA 43 OK 42 99 - 43 - 1948=10, 3.1/1868=5, 1940/2.1=5, 4.5/1578=4...(14) QD1 LEU 45 + HA ALA 342 OK 21 94 - 22 - 1948=4, 1951/3.6=3, 1948/5.4=3, 4.5/1578=2...(9) QD1 LEU 45 + HA ALA 42 OK 21 94 - 22 - 1948=4, 1951/3.6=3, 1948/5.3=3, 1951/3.0=2...(9) QD1 LEU 89 - HA ALA 343 lone 6 97 - 6 - QD1 LEU 89 - HA ALA 43 lone 5 97 - 5 - QD1 LEU 89 - HA ALA 342 lone 2 91 - 2 - QD1 LEU 89 - HA ALA 42 lone 2 91 - 2 - QD2 LEU 93 - HA ALA 343 lone 2 63 - 3 - QD2 LEU 93 - HA ALA 43 lone 2 63 - 3 - ?HB3 LEU 73 - HA ALA 343 lone 1 99 - 1 - ?HB3 LEU 73 - HA ALA 43 lone 1 99 - 1 - QD2 LEU 93 - HA ALA 342 lone 1 56 - 1 - QD2 LEU 93 - HA ALA 42 lone 1 56 - 1 - ?HB3 LEU 73 - HA ALA 42 lone 0 93 - 0 - ?HB3 LEU 73 - HA ALA 342 lone 0 93 - 0 - Peak 1582 from c13no.peaks (0.97, 4.05, 55.20 ppm; 4.29 A): 6 out of 20 assignments used, quality = 0.67: QD2 LEU 68 + HA ALA 343 OK 24 100 - 24 - 1633/2.1=9, ~1528=4, 809=2, 2.1/806=2...(9) QD2 LEU 68 + HA ALA 43 OK 23 100 - 23 - 1633/2.1=9, ~1528=4, 809=2, 2.1/806=2...(9) HG LEU 65 + HA ALA 43 OK 14 99 - 14 - 1633/2.1=5, 2375/6.1=2, ~1627=2, 786/6.9=2 QD2 LEU 68 + HA ALA 342 OK 14 95 - 14 - 1633/4.4=6, ~1526=2, 809=1, 809/5.4=1 HG LEU 65 + HA ALA 343 OK 13 99 - 14 - 1633/2.1=5, ~1627=2, 786/6.9=2, 2375/6.6=2 QD2 LEU 68 + HA ALA 42 OK 13 95 - 14 - 1633/5.0=5, ~1526=2, 809=1, 809/5.3=1 ?HB3 LEU 73 - HA ALA 343 lone 10 100 - 10 - 1633/2.1=4, 1895/6.6=1 ?HB3 LEU 73 - HA ALA 43 lone 8 100 - 8 - 1633/2.1=4, 1895/6.1=2 QG2 VAL 119 - HA ALA 343 lone 6 96 - 6 - 1633/2.1=2 QG2 VAL 119 - HA ALA 43 lone 6 96 - 6 - 1633/2.1=2 ?HB3 LEU 73 - HA ALA 42 lone 5 96 - 5 - 1633/5.0=3 ?HB3 LEU 73 - HA ALA 342 lone 5 96 - 5 - 1633/4.4=3 HG LEU 65 - HA ALA 42 lone 5 94 - 5 - 1633/5.0=3 HG LEU 65 - HA ALA 342 lone 4 94 - 5 - 1633/4.4=3 QG2 VAL 119 - HA ALA 342 lone 4 89 - 5 - 1633/4.4=2 QG2 VAL 119 - HA ALA 42 lone 4 89 - 5 - 1633/5.0=1 QD2 LEU 87 - HA ALA 343 lone 3 60 - 4 - 4.6/1576=1 QD2 LEU 87 - HA ALA 43 lone 2 60 - 4 - 4.6/1576=1 QD2 LEU 87 - HA ALA 42 lone 2 53 - 3 - QD2 LEU 87 - HA ALA 342 lone 2 53 - 3 - Peak 1583 from c13no.peaks (1.76, 4.05, 55.20 ppm; 3.66 A): 4 out of 60 assignments used, quality = 0.78: HB2 LEU 45 + HA ALA 343 OK 46 100 - 46 - 3.1/1581=8, 1.8/1868=8, 1875=6, 4.0/1578=5...(18) HB2 LEU 45 + HA ALA 43 OK 43 100 - 43 - 3.1/1581=8, 1.8/1868=7, 1875=6, 4.0/1578=5...(15) HB2 LEU 45 + HA ALA 342 OK 16 95 - 17 - 3.1/1581=4, 4.0/1578=3, 1875/5.4=3, 4.6/1576=2...(7) HB2 LEU 45 + HA ALA 42 OK 16 95 - 17 - 3.1/1581=4, 4.0/1578=3, 1875/5.3=3, 4.6/1576=2...(8) QB LEU 84 - HA ALA 343 lone 7 100 - 7 - 3012/3.0=1 QD LYS 80 - HA ALA 343 lone 7 85 - 8 - ~1626=2 QB LEU 84 - HA ALA 43 lone 7 100 - 7 - HB2 LEU 62 - HA ALA 343 lone 6 99 - 6 - QB LEU 84 - HA ALA 342 lone 6 95 - 6 - QB LEU 84 - HA ALA 42 lone 6 95 - 6 - QD LYS 80 - HA ALA 43 lone 6 85 - 7 - ~1626=2 HB2 LEU 62 - HA ALA 43 lone 6 99 - 6 - HB2 LEU 86 - HA ALA 343 lone 5 100 - 5 - ~1651=1 HB2 LEU 86 - HA ALA 43 lone 5 100 - 5 - ~1651=1 QB ARG 48 - HA ALA 343 lone 5 78 - 6 - 8.4/1576=1 QE MET 83 - HA ALA 343 lone 5 95 - 5 - QB ARG 48 - HA ALA 43 lone 5 78 - 6 - 8.4/1576=1 QE MET 83 - HA ALA 43 lone 4 95 - 4 - HB2 LEU 86 - HA ALA 42 lone 3 95 - 3 - HB2 LEU 86 - HA ALA 342 lone 3 95 - 3 - QE MET 83 - HA ALA 42 lone 3 87 - 3 - HG LEU 89 - HA ALA 343 lone 3 60 - 4 - 2.1/1581=1 QE MET 83 - HA ALA 342 lone 3 87 - 3 - HG2 ARG 78 - HA ALA 343 lone 2 99 - 2 - HG LEU 89 - HA ALA 43 lone 2 60 - 4 - 2.1/1581=1 HG2 ARG 78 - HA ALA 43 lone 2 99 - 2 - HG3 PRO 109 - HA ALA 342 lone 2 89 - 2 - 3682/5.4=1 HB2 LEU 62 - HA ALA 42 lone 2 93 - 2 - HG3 PRO 109 - HA ALA 343 lone 2 96 - 2 - HG3 PRO 109 - HA ALA 42 lone 2 89 - 2 - 3682/5.4=1 HG2 ARG 70 - HA ALA 343 lone 2 90 - 2 - HG3 PRO 109 - HA ALA 43 lone 2 96 - 2 - HB2 LEU 62 - HA ALA 342 lone 2 93 - 2 - HG2 ARG 70 - HA ALA 43 lone 2 90 - 2 - QB ARG 48 - HA ALA 42 lone 1 71 - 2 - QB ARG 48 - HA ALA 342 lone 1 71 - 2 - HG3 ARG 103 - HA ALA 343 lone 1 89 - 1 - HG3 ARG 103 - HA ALA 342 lone 1 81 - 2 - HG3 ARG 103 - HA ALA 43 lone 1 89 - 1 - HG3 ARG 103 - HA ALA 42 lone 1 81 - 2 - HG2 ARG 78 - HA ALA 42 lone 1 93 - 1 - HB2 ARG 108 - HA ALA 343 lone 1 100 - 1 - HG2 ARG 78 - HA ALA 342 lone 1 93 - 1 - HB2 ARG 108 - HA ALA 43 lone 1 100 - 1 - HG LEU 89 - HA ALA 342 lone 1 53 - 2 - HG LEU 89 - HA ALA 42 lone 1 53 - 2 - HG3 ARG 123 - HA ALA 343 lone 1 99 - 1 - HG3 ARG 123 - HA ALA 43 lone 1 99 - 1 - HG2 ARG 70 - HA ALA 42 lone 1 83 - 1 - HG2 ARG 70 - HA ALA 342 lone 1 83 - 1 - QD LYS 80 - HA ALA 42 lone 1 77 - 1 - HB2 ARG 108 - HA ALA 42 lone 1 95 - 1 - HB2 ARG 108 - HA ALA 342 lone 1 95 - 1 - QD LYS 80 - HA ALA 342 lone 1 77 - 1 - HG3 ARG 123 - HA ALA 342 lone 0 93 - 0 - HG3 ARG 123 - HA ALA 42 lone 0 93 - 0 - ?HB3 LEU 73 - HA ALA 343 lone 0 27 - 0 - ?HB3 LEU 73 - HA ALA 43 lone 0 27 - 0 - ?HB3 LEU 73 - HA ALA 42 lone 0 24 - 0 - ?HB3 LEU 73 - HA ALA 342 lone 0 24 - 0 - Peak 1584 from c13no.peaks (1.93, 4.05, 55.20 ppm; 3.57 A): 6 out of 48 assignments used, quality = 0.67: QB ARG 46 + HA ALA 343 OK 28 99 - 28 - 3.3/1576=7, ~1653=4, 1627/2.1=3, 6.0/1581=3...(11) QB ARG 46 + HA ALA 43 OK 26 99 - 26 - 3.3/1576=6, 1627/2.1=4, ~1653=4, 6.0/1581=3...(10) HG LEU 118 + HA ALA 343 OK 12 100 - 12 - 1627/2.1=2, 3912/3.0=2, ~698=1, ~3908=1...(6) HG LEU 118 + HA ALA 43 OK 11 100 - 11 - 1627/2.1=2, 3912/2.9=2, ~698=1, ~3908=1...(6) QB ARG 46 + HA ALA 342 OK 10 93 - 11 - 3.3/1576=3, 1627/4.4=2, 6.0/1581=1, 6.1/1578=1 QB ARG 46 + HA ALA 42 OK 10 93 - 11 - 3.3/1576=3, 1627/5.0=2, 6.0/1581=1, 6.1/1578=1 HG LEU 118 - HA ALA 342 lone 9 95 - 9 - 3912/3.6=1, 3927/2.1=1, 1627/4.4=1 HG LEU 118 - HA ALA 42 lone 8 95 - 9 - 3912/3.6=1, 3927/2.1=1 HB2 LEU 65 - HA ALA 43 lone 8 93 - 9 - 1627/2.1=2, 3.0/1582=2, ~1633=2, 2366/6.1=1 HB2 LEU 65 - HA ALA 343 lone 8 93 - 9 - 1627/2.1=2, 3.0/1582=2, ~1633=2, 2366/6.6=1 HB3 GLU 81 - HA ALA 343 lone 6 99 - 6 - 1627/2.1=1, ~696=1 HB3 GLU 81 - HA ALA 43 lone 6 99 - 6 - 1627/2.1=1, ~696=1 HB2 LEU 93 - HA ALA 343 lone 5 100 - 5 - HB2 ARG 74 - HA ALA 343 lone 5 97 - 5 - HB2 LEU 93 - HA ALA 43 lone 4 100 - 4 - HB2 ARG 74 - HA ALA 43 lone 4 97 - 4 - HG LEU 122 - HA ALA 343 lone 3 100 - 3 - HB3 GLU 81 - HA ALA 342 lone 3 93 - 3 - HG LEU 122 - HA ALA 43 lone 2 100 - 2 - HB2 LEU 65 - HA ALA 42 lone 2 86 - 3 - HG LEU 122 - HA ALA 342 lone 2 95 - 3 - 4017/2.1=1 HB2 ARG 74 - HA ALA 342 lone 2 90 - 3 - HB3 GLU 81 - HA ALA 42 lone 2 93 - 2 - HG LEU 122 - HA ALA 42 lone 2 95 - 2 - 4017/2.1=1 HB2 LEU 65 - HA ALA 342 lone 2 86 - 3 - 1627/4.4=1 HB2 ARG 74 - HA ALA 42 lone 2 90 - 2 - HB2 LEU 93 - HA ALA 342 lone 2 95 - 2 - HB3 ARG 103 - HA ALA 342 lone 2 83 - 2 - HB2 LEU 93 - HA ALA 42 lone 2 95 - 2 - HB3 ARG 103 - HA ALA 42 lone 2 83 - 2 - HB3 GLU 113 - HA ALA 343 lone 1 93 - 1 - HB3 GLU 113 - HA ALA 43 lone 1 93 - 1 - HB3 ARG 103 - HA ALA 343 lone 1 90 - 1 - HB3 GLN 101 - HA ALA 342 lone 1 79 - 1 - HB3 ARG 103 - HA ALA 43 lone 1 90 - 1 - HB3 GLN 101 - HA ALA 42 lone 1 79 - 1 - HB3 GLN 101 - HA ALA 343 lone 1 87 - 1 - HB3 GLN 101 - HA ALA 43 lone 1 87 - 1 - HB3 GLU 125 - HA ALA 343 lone 1 100 - 1 - HB3 GLU 125 - HA ALA 342 lone 1 95 - 1 - HB3 GLU 125 - HA ALA 42 lone 1 95 - 1 - HB3 GLU 125 - HA ALA 43 lone 1 100 - 1 - HB3 GLU 113 - HA ALA 342 lone 1 86 - 1 - HB3 PRO 112 - HA ALA 343 lone 1 73 - 1 - HB3 PRO 112 - HA ALA 43 lone 1 73 - 1 - HB3 GLU 113 - HA ALA 42 lone 1 86 - 1 - HB3 PRO 112 - HA ALA 42 lone 0 66 - 1 - HB3 PRO 112 - HA ALA 342 lone 0 66 - 0 - Peak 1585 from c13no.peaks (2.29, 4.05, 55.20 ppm; 4.83 A): 10 out of 52 assignments used, quality = 0.78: HG2 GLU 41 + HA ALA 42 OK 34 66 - 51 - 6.7=38, ~701=9, 26/6.1=6, 8.0/699=3...(6) HG2 PRO 40 + HA ALA 43 OK 14 71 - 20 - ~695=4, ~1629=3, ~1628=3, 7.4/580=2...(8) HG2 GLU 41 + HA ALA 342 OK 13 66 - 21 - 1573/5.4=5, ~701=4, 4.9/580=3, 734/6.0=3...(7) HG2 PRO 40 + HA ALA 342 OK 12 63 - 19 - ~702=4, 1536/7.4=3, 1547/8.2=3, 1566/6.0=2...(8) HG2 PRO 40 + HA ALA 343 OK 11 71 - 16 - ~1629=3, ~695=3, ~1628=2, 2177/3.6=2 HG2 PRO 40 + HA ALA 42 OK 11 63 - 18 - ~702=6, 1547/8.3=3, 1566/6.4=3, 2.3/1555=1...(6) HG2 PRO 97 + HA ALA 343 OK 11 99 - 11 - 2.3/1580=2, ~3394=2, ~694=1, 3408=1 HG2 PRO 97 + HA ALA 43 OK 10 99 - 10 - 2.3/1580=2, ~3394=2, ~694=1 HB2 PRO 38 + HA ALA 42 OK 10 63 - 16 - 1517/2.1=6, ~1526=5, 3.9/639=2, 5.2/954=1 HB2 PRO 38 + HA ALA 342 OK 10 63 - 16 - 1517/2.1=6, ~1526=5, 3.9/639=2, 5.2/954=1 HG2 GLU 41 - HA ALA 343 poor 9 73 - 13 - 4.9/580=3, 1573/8.4=2, 6.1/32=1, 7.9/37=1 HG2 GLU 41 - HA ALA 43 poor 9 73 - 12 - 4.9/580=5, 6.1/32=3, ~2665=1, 5.0/737=1 HB2 GLN 64 - HA ALA 343 lone 8 98 - 8 - 162/5.4=1 HB2 GLN 64 - HA ALA 43 lone 7 98 - 8 - 162/5.4=1 HG2 PRO 97 - HA ALA 342 lone 7 93 - 7 - 2.3/1580=2 HB2 PRO 38 - HA ALA 43 lone 7 71 - 9 - 1517/4.9=3, ~1528=2 HG2 PRO 97 - HA ALA 42 lone 7 93 - 7 - 2.3/1580=2 HB2 PRO 38 - HA ALA 343 lone 7 71 - 9 - 1517/4.4=4, ~1528=2 HB2 LEU 89 - HA ALA 343 lone 5 68 - 8 - 3.1/1581=2 HB VAL 119 - HA ALA 343 lone 5 78 - 6 - ~1633=2, 2.1/1582=2 HB VAL 119 - HA ALA 43 lone 5 78 - 6 - ~1633=2, 2.1/1582=2 QB GLN 107 - HA ALA 343 lone 5 99 - 5 - 3622/3.0=1 QB GLN 107 - HA ALA 43 lone 4 99 - 5 - 3622/2.9=1 HB2 LEU 89 - HA ALA 43 lone 4 68 - 6 - 3.1/1581=1 HG3 GLU 114 - HA ALA 343 lone 4 78 - 5 - QB GLN 107 - HA ALA 342 lone 4 93 - 4 - 3622/3.6=1 QB GLN 107 - HA ALA 42 lone 4 93 - 4 - 3622/3.6=1 HG3 GLU 114 - HA ALA 43 lone 4 78 - 4 - HB2 GLN 64 - HA ALA 342 lone 3 92 - 4 - HB2 GLN 64 - HA ALA 42 lone 3 92 - 4 - HG3 GLU 114 - HA ALA 342 lone 3 71 - 5 - 3862/5.4=2 HG3 GLU 114 - HA ALA 42 lone 3 71 - 4 - 3862/5.4=2 HB VAL 119 - HA ALA 342 lone 3 71 - 4 - 2.1/1582=1 HB VAL 119 - HA ALA 42 lone 3 71 - 4 - 2.1/1582=1 QG GLU 54 - HA ALA 343 lone 3 63 - 4 - 4.4/1579=2 QG GLU 54 - HA ALA 43 lone 3 63 - 4 - 4.4/1579=2 HB2 PRO 126 - HA ALA 342 lone 3 75 - 4 - HB2 PRO 126 - HA ALA 42 lone 3 75 - 3 - QG GLU 54 - HA ALA 342 lone 2 56 - 4 - 4.4/1579=1 QG GLU 54 - HA ALA 42 lone 2 56 - 4 - 4.4/1579=1 HB2 LEU 89 - HA ALA 342 lone 2 61 - 4 - HB2 LEU 89 - HA ALA 42 lone 2 61 - 4 - QG GLU 125 - HA ALA 342 lone 2 89 - 2 - QG GLU 125 - HA ALA 42 lone 2 89 - 2 - QG GLU 125 - HA ALA 343 lone 1 96 - 2 - HB2 PRO 126 - HA ALA 343 lone 1 83 - 2 - QG GLU 125 - HA ALA 43 lone 1 96 - 1 - HB2 PRO 126 - HA ALA 43 lone 1 83 - 1 - HG3 GLU 76 - HA ALA 343 lone 1 99 - 1 - HG3 GLU 76 - HA ALA 43 lone 1 99 - 1 - HG3 GLU 76 - HA ALA 342 lone 1 93 - 1 - HG3 GLU 76 - HA ALA 42 lone 1 93 - 1 - Peak 1586 from c13no.peaks (0.87, 4.13, 55.31 ppm; 4.27 A): 4 out of 16 assignments used, quality = 0.95: QQG VAL 104 + HA ALA 102 OK 72 100 - 72 - 6.9=24, 3593/2.1=16, 3.6/1594=9, 3597/5.4=7...(22) QQG VAL 104 + HA ALA 402 OK 63 100 - 63 - 3593/2.1=14, 3.6/1594=9, 3597/5.4=7, ~3586=5...(25) QD1 ILE 100 + HA ALA 402 OK 35 99 - 36 - 1211/3.0=4, 3488/3.6=4, 3489/6.3=3, 4.9/1592=3...(16) QD1 ILE 100 + HA ALA 102 OK 32 99 - 32 - 1211/2.9=4, 3489/6.2=4, 3488/3.6=3, 4.9/1592=3...(13) QG2 ILE 100 - HA ALA 102 OK 29 65 - 44 - 8.1=15, ~3497=4, 1211/2.9=4, 4.0/1592=3...(14) QG2 ILE 100 - HA ALA 402 OK 25 65 - 38 - ~3497=4, 1211/3.0=4, 4.0/1592=4, 6.5/439=3...(15) QD1 LEU 122 - HA ALA 402 OK 17 100 - 17 - 3994/3.6=5, ~4017=2, 4007/6.9=2, 1211/3.0=1 QD1 LEU 122 - HA ALA 102 OK 16 100 - 16 - 3994/3.6=4, ~4017=2, 4007/7.3=2, 1211/2.9=1 QD2 LEU 122 - HA ALA 402 OK 11 100 - 11 - ~4017=2, 4008/6.9=1 QD2 LEU 122 - HA ALA 102 OK 11 100 - 11 - ~4017=2 QG2 VAL 77 - HA ALA 402 lone 7 95 - 8 - 2777/6.8=2 QG2 VAL 77 - HA ALA 102 lone 7 95 - 8 - 2777/6.7=2 QD2 LEU 86 - HA ALA 102 lone 6 89 - 7 - 827/5.4=1, 3078/3.6=1 QD2 LEU 86 - HA ALA 402 lone 6 89 - 7 - 827/5.4=1, 3078/3.6=1 ?HB3 LEU 73 - HA ALA 102 lone 5 100 - 5 - ?HB3 LEU 73 - HA ALA 402 lone 5 100 - 5 - Peak 1587 from c13no.peaks (2.09, 4.13, 55.31 ppm; 3.46 A): 4 out of 24 assignments used, quality = 0.65: QB GLN 105 + HA ALA 402 OK 32 99 - 32 - 3.2/1594=6, 3.8/1591=5, ~1218=4, 3.8/497=3...(11) QB GLN 105 + HA ALA 102 OK 31 99 - 31 - 3.2/1594=6, 3.8/1591=5, ~1218=4, 3.8/497=3...(10) HG2 PRO 109 + HA ALA 402 OK 14 89 - 16 - 2.3/1590=9, 2.3/3673=4 HG2 PRO 109 + HA ALA 102 OK 14 89 - 15 - 2.3/1590=9, 2.3/3673=4 HG3 PRO 98 - HA ALA 402 lone 8 95 - 8 - 2.3/1588=2 HB2 PRO 112 - HA ALA 402 lone 8 98 - 8 - HG3 PRO 98 - HA ALA 102 lone 8 95 - 8 - 2.3/1588=2 HB2 PRO 112 - HA ALA 102 lone 7 98 - 8 - HG3 PRO 97 - HA ALA 402 lone 5 97 - 6 - QB PRO 75 - HA ALA 102 lone 5 100 - 5 - 2.9/1589=3 QB PRO 75 - HA ALA 402 lone 5 100 - 5 - 2.9/1589=3 HG3 PRO 97 - HA ALA 102 lone 5 97 - 5 - HB3 PRO 38 - HA ALA 102 lone 5 98 - 5 - ~1517=2, ~1526=1, 3.9/1594=1 HB3 PRO 38 - HA ALA 402 lone 5 98 - 5 - ~1517=1, ~1526=1, 3.9/1594=1 HB3 PRO 58 - HA ALA 102 lone 3 93 - 3 - HB3 PRO 58 - HA ALA 402 lone 3 93 - 3 - QB GLN 59 - HA ALA 102 lone 3 81 - 3 - 4.0/1594=1 QB GLN 59 - HA ALA 402 lone 3 81 - 3 - QB GLU 114 - HA ALA 102 lone 2 71 - 3 - QB GLU 114 - HA ALA 402 lone 2 71 - 3 - HG3 PRO 40 - HA ALA 102 lone 1 78 - 1 - HG3 PRO 40 - HA ALA 402 lone 1 78 - 1 - QG PRO 126 - HA ALA 102 lone 0 81 - 1 - QG PRO 126 - HA ALA 402 lone 0 81 - 1 - Peak 1588 from c13no.peaks (2.38, 4.13, 55.31 ppm; 4.13 A): 4 out of 20 assignments used, quality = 0.95: HG2 GLN 101 + HA ALA 102 OK 70 100 - 70 - 6.7=24, 4097/2.1=11, ~4091=9, 656/5.4=8...(17) HG2 GLN 101 + HA ALA 402 OK 64 100 - 64 - 4097/2.1=9, ~4091=8, 656/5.4=7, ~4104=7...(23) QG GLN 105 + HA ALA 402 OK 34 76 - 46 - 2.3/1591=10, 2.1/1587=8, 4.2/1594=7, ~1223=7...(12) QG GLN 105 + HA ALA 102 OK 34 76 - 46 - 2.3/1591=10, 2.1/1587=8, 4.2/1594=7, ~1223=7...(12) HB2 PRO 98 - HA ALA 402 OK 21 78 - 28 - ~3448=7, ~3437=6, 1796/2.1=2, ~484=2...(6) HB2 PRO 98 - HA ALA 102 OK 21 78 - 27 - ~3448=7, ~3437=6, 1796/2.1=2, 2.3/1587=2...(6) HG2 GLU 67 - HA ALA 402 lone 9 100 - 9 - 2454=2, 1.8/2453=1 HG2 GLU 67 - HA ALA 102 lone 9 100 - 9 - 2454=2, 1.8/2453=1 HB2 PRO 58 - HA ALA 102 lone 8 90 - 9 - HB2 PRO 58 - HA ALA 402 lone 8 90 - 9 - HG3 GLU 60 - HA ALA 402 lone 5 76 - 7 - 4.8/1594=1 HG3 GLU 60 - HA ALA 102 lone 5 76 - 6 - 4.8/1594=1 HG2 GLU 114 - HA ALA 402 lone 4 95 - 4 - HG2 GLU 114 - HA ALA 102 lone 4 95 - 4 - HG2 GLU 76 - HA ALA 402 lone 4 97 - 4 - HG2 GLU 76 - HA ALA 102 lone 4 97 - 4 - HG2 GLU 60 - HA ALA 402 lone 3 60 - 5 - 4.8/1594=1 HG2 GLU 60 - HA ALA 102 lone 3 60 - 5 - 4.8/1594=1 HG2 GLU 85 - HA ALA 102 lone 2 95 - 2 - HG2 GLU 85 - HA ALA 402 lone 2 95 - 2 - Peak 1589 from c13no.peaks (3.18, 4.13, 55.31 ppm; 4.97 A): 0 out of 8 assignments used, low quality = 0.00: HD3 PRO 75 - HA ALA 402 lone 10 100 - 10 - 2.9/1587=1, 4.8/2654=1, 4.5/2651=1 HD3 PRO 75 - HA ALA 102 lone 10 100 - 10 - 2.9/1587=1, 4.8/2654=1, 4.5/2651=1 HD3 ARG 70 - HA ALA 402 lone 8 93 - 9 - 5.2/1590=3, 2602/3.6=1 QD ARG 74 - HA ALA 402 lone 8 89 - 9 - 2.1/2654=2, 2653=2, 3.2/2651=1, 3.2/2652=1 HD3 ARG 70 - HA ALA 102 lone 8 93 - 9 - 5.2/1590=3, 2602/3.6=1, 2597/6.4=1 QD ARG 74 - HA ALA 102 lone 8 89 - 9 - 2.1/2654=2, 2653=2, 3.2/2651=1, 3.2/2652=1 HD2 ARG 44 - HA ALA 102 lone 3 100 - 3 - HD2 ARG 44 - HA ALA 402 lone 3 100 - 3 - Peak 1590 from c13no.peaks (3.64, 4.13, 55.31 ppm; 4.00 A): 0 out of 6 assignments used, low quality = 0.23: HD2 PRO 109 - HA ALA 402 OK 13 73 - 17 - 1.8/3673=5, 3679=5, 2.3/1587=3, 4.8/499=2 HD2 PRO 109 - HA ALA 102 OK 12 73 - 17 - 1.8/3673=5, 3679=5, 2.3/1587=3, 4.8/499=1 HA ARG 70 - HA ALA 102 lone 4 81 - 6 - 5.2/1589=2 HA ARG 70 - HA ALA 402 lone 4 81 - 5 - 5.2/1589=2 HA MET 83 - HA ALA 402 lone 1 71 - 1 - HA MET 83 - HA ALA 102 lone 1 71 - 1 - Peak 1591 from c13no.peaks (7.26, 4.13, 55.31 ppm; 4.87 A): 2 out of 6 assignments used, quality = 0.78: HE21 GLN 105 + HA ALA 402 OK 53 99 - 54 - 1223/2.1=14, 496=14, 1.7/497=9, 3.8/1587=7...(15) HE21 GLN 105 + HA ALA 102 OK 53 99 - 54 - 496=14, 1223/2.1=13, 1.7/497=9, 3.8/1587=7...(13) QE PHE 50 - HA ALA 402 poor 10 65 - 15 - 268/2.1=4, 78/3.0=3, 2.2/81=1, 72=1 QE PHE 50 - HA ALA 102 poor 9 65 - 14 - 268/2.1=4, 78/2.9=2, 2.2/81=1, 72=1 QD PHE 47 - HA ALA 102 lone 7 83 - 8 - 2.2/1592=2, ~1794=1 QD PHE 47 - HA ALA 402 lone 7 83 - 8 - 2.2/1592=2, ~1794=1 Peak 1592 from c13no.peaks (7.37, 4.13, 55.31 ppm; 4.20 A): 3 out of 14 assignments used, quality = 0.98: H ARG 103 + HA ALA 102 OK 93 93 - 100 - 3.6=100 H ARG 103 + HA ALA 402 OK 49 93 - 53 - 3.7/439=8, 1794/2.1=7, 458/3.0=7, 4.6/1593=6...(23) H ILE 100 + HA ALA 402 OK 47 98 - 48 - 458/3.0=8, 1794/2.1=6, ~3497=4, 244/5.4=4...(26) H ILE 100 - HA ALA 102 OK 42 98 - 43 - 458/2.9=6, 1794/2.1=6, ~3497=5, 244/5.4=4...(19) QE PHE 47 - HA ALA 402 OK 14 100 - 14 - 1794/2.1=2, 2.2/1591=1, 458/3.0=1 QE PHE 47 - HA ALA 102 OK 14 100 - 14 - 1794/2.1=1, 2.2/1591=1, 458/2.9=1 H GLU 67 - HA ALA 402 poor 9 89 - 10 - 214=1 HZ2 TRP 72 - HA ALA 402 lone 9 99 - 9 - 1794/2.1=1, 458/3.0=1 H GLU 67 - HA ALA 102 lone 9 89 - 10 - 214=1 HZ2 TRP 72 - HA ALA 102 lone 8 99 - 8 - H TRP 72 - HA ALA 402 poor 7 71 - 10 - 6.8/1590=1, 458/3.0=1, 242/2.1=1 H TRP 72 - HA ALA 102 lone 7 71 - 10 - 6.8/1590=1, 458/2.9=1 HH2 TRP 72 - HA ALA 402 lone 2 65 - 2 - HH2 TRP 72 - HA ALA 102 lone 2 65 - 2 - Peak 1593 from c13no.peaks (8.08, 4.13, 55.31 ppm; 3.68 A): 2 out of 6 assignments used, quality = 1.00: H ALA 102 + HA ALA 102 OK 100 100 - 100 - 2.9=100 H ALA 102 + HA ALA 402 OK 56 100 - 56 - 1210/2.1=12, 2.9/439=8, 484=8, 485/5.4=5...(18) H GLY 106 - HA ALA 102 OK 28 92 - 30 - 4.5/1594=5, 4.0/1587=4, 522=3, 1795/2.1=3...(11) H GLY 106 - HA ALA 402 OK 28 92 - 30 - 4.5/1594=5, 4.0/1587=4, 522=3, 1795/2.1=3...(11) H LEU 45 - HA ALA 402 lone 1 60 - 2 - H LEU 45 - HA ALA 102 lone 1 60 - 2 - Peak 1594 from c13no.peaks (8.58, 4.13, 55.31 ppm; 4.30 A): 6 out of 8 assignments used, quality = 0.88: H GLN 105 + HA ALA 402 OK 56 100 - 56 - 1218/2.1=13, 513=11, 3.2/1587=7, 516/5.4=6...(18) H GLN 105 + HA ALA 102 OK 56 100 - 56 - 1218/2.1=14, 8.8=12, 3.2/1587=7, 495/3.6=6...(14) H GLU 60 + HA ALA 102 OK 11 100 - 11 - 864/2.1=3, 171/2.9=1 H GLY 39 + HA ALA 102 OK 11 100 - 11 - 646/2.1=4, ~1504=2, ~1510=2 H GLY 39 + HA ALA 402 OK 11 100 - 11 - 646/2.1=4, ~1504=2, ~1510=2 H GLU 60 + HA ALA 402 OK 11 100 - 11 - 864/2.1=4, 171/3.0=1 H CYS 69 - HA ALA 102 lone 8 96 - 9 - 6.5/1590=2, 198/6.4=1 H CYS 69 - HA ALA 402 lone 8 96 - 8 - 6.5/1590=2 Peak 1595 from c13no.peaks (0.28, 1.89, 19.36 ppm; 4.50 A): 3 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + QB ALA 61 OK 76 100 - 76 - 6.0=42, 2.1/1596=15, 888/3.6=11, 3.1/1600=8...(18) QD2 LEU 62 + QB ALA 361 OK 71 100 - 71 - 2.1/1596=14, 888/3.6=10, 2260/6.0=7, 4.4/882=7...(23) QD1 LEU 73 + QB ALA 361 OK 30 100 - 30 - 888/3.6=3, 3.1/1596=3, 2284/5.8=3, 2269/6.0=2...(9) QD1 LEU 73 - QB ALA 61 OK 29 100 - 29 - 888/3.6=3, 3.1/1596=3, 2284/5.8=3, 147/4.6=2...(9) HB3 ARG 44 - QB ALA 361 OK 23 97 - 23 - 2.9/1597=4, 888/3.6=3, 3.0/1602=3, 4.6/1670=1...(7) HB3 ARG 44 - QB ALA 61 OK 22 97 - 23 - 2.9/1597=4, 888/3.6=3, 3.0/1602=3, 904/6.0=1...(7) ?HB3 LEU 73 - QB ALA 361 lone 0 40 - 1 - ?HB3 LEU 73 - QB ALA 61 lone 0 40 - 1 - Peak 1596 from c13no.peaks (0.50, 1.89, 19.36 ppm; 4.48 A): 4 out of 4 assignments used, quality = 0.91: QD1 LEU 62 + QB ALA 61 OK 66 87 - 76 - 6.0=41, 889/3.6=15, 2.1/1595=11, 3.1/1600=8...(16) QD1 LEU 62 + QB ALA 361 OK 62 87 - 72 - 889/3.6=13, 2.1/1595=10, 4.4/882=7, 3.1/1600=7...(23) ?HB3 LEU 73 + QB ALA 361 OK 16 71 - 23 - 889/3.6=3, 2207/8.0=2, 2208/8.0=2, 842/7.9=2...(10) ?HB3 LEU 73 + QB ALA 61 OK 15 71 - 22 - 889/3.6=3, 2208/8.1=2, 2207/8.1=2, 842/7.6=2...(10) Peak 1597 from c13no.peaks (0.59, 1.89, 19.36 ppm; 4.63 A): 4 out of 6 assignments used, quality = 0.71: QD2 LEU 65 + QB ALA 361 OK 39 96 - 40 - 2.1/1598=8, 2.1/1599=7, 2374/6.0=4, 2407/3.6=3...(16) QD2 LEU 65 + QB ALA 61 OK 37 96 - 39 - 2.1/1598=8, 2.1/1599=7, 2374/6.0=3, 2407/3.6=3...(15) HG2 ARG 44 + QB ALA 361 OK 13 87 - 15 - 2.9/1595=3, 3.9/1602=2, 1850/3.6=2, 5.0/1670=1 HG2 ARG 44 + QB ALA 61 OK 13 87 - 15 - 2.9/1595=3, 3.9/1602=2, 1850/3.6=2, 5.0/1670=1 ?HB3 LEU 73 - QB ALA 361 lone 2 82 - 3 - ?HB3 LEU 73 - QB ALA 61 lone 2 82 - 3 - Peak 1598 from c13no.peaks (0.75, 1.89, 19.36 ppm; 3.82 A): 8 out of 12 assignments used, quality = 0.82: QD1 LEU 65 + QB ALA 361 OK 35 100 - 35 - 2.1/1597=9, 2.1/1599=5, 887/3.6=4, 2361/6.0=2...(9) QD1 LEU 65 + QB ALA 61 OK 34 100 - 34 - 2.1/1597=9, 2.1/1599=5, 887/3.6=4, 2361/6.0=2...(11) QD1 LEU 87 + QB ALA 361 OK 19 96 - 20 - 2.1/1599=4, 3.1/1606=3, ~3101=3, 3115/6.0=2...(6) QD1 LEU 87 + QB ALA 61 OK 18 96 - 19 - 2.1/1599=4, 3.1/1606=3, ~3101=2, 3115/6.0=2...(6) QD1 LEU 84 + QB ALA 361 OK 11 96 - 12 - 3007/2.1=2, 2997/6.0=2, 816/4.8=1, 887/3.6=1 QD1 LEU 84 + QB ALA 61 OK 11 96 - 12 - 3007/2.1=2, 2997/6.0=2, 816/4.6=1 ?HB3 LEU 73 + QB ALA 361 OK 11 96 - 12 - 887/3.6=2, 2261/6.0=1 ?HB3 LEU 73 + QB ALA 61 OK 11 96 - 12 - 887/3.6=2, 2261/6.0=1 QD2 LEU 89 - QB ALA 361 poor 9 93 - 10 - 887/3.6=1 QD2 LEU 89 - QB ALA 61 lone 9 93 - 10 - 887/3.6=1 QD2 LEU 45 - QB ALA 361 poor 9 78 - 11 - 3197/3.6=2, 4.5/1670=1 QD2 LEU 45 - QB ALA 61 poor 9 78 - 11 - 3197/3.6=2, 4.5/1670=1 Peak 1599 from c13no.peaks (1.00, 1.89, 19.36 ppm; 4.22 A): 6 out of 10 assignments used, quality = 0.75: HG LEU 65 + QB ALA 361 OK 26 83 - 31 - 2.1/1597=11, 2.1/1598=7, 2375/6.0=2, 2392/3.6=2...(6) HG LEU 65 + QB ALA 61 OK 24 83 - 30 - 2.1/1597=11, 2.1/1598=7, 2392/3.6=2, 2375/6.0=2...(6) QD2 LEU 87 + QB ALA 361 OK 21 100 - 21 - 2.1/1598=4, 3.1/1606=4, ~3101=3, 3110/6.0=2...(6) QD2 LEU 87 + QB ALA 61 OK 21 100 - 21 - 2.1/1598=4, 3.1/1606=4, ~3101=3, 3110/6.0=2...(6) QG2 VAL 119 + QB ALA 361 OK 16 93 - 17 - 3974/1664=3, 3974/233=2, 250/1665=2, 250/244=1...(6) QG2 VAL 119 + QB ALA 61 OK 16 93 - 17 - 3974/1664=3, 3974/233=2, 250/1665=2, 841/7.6=1...(6) ?HB3 LEU 73 - QB ALA 361 lone 9 100 - 9 - 1895/6.0=2 ?HB3 LEU 73 - QB ALA 61 lone 8 100 - 8 - 1895/6.0=2 QD2 LEU 68 - QB ALA 361 poor 7 60 - 11 - 7.0/1668=2, 5.2/1671=1 QD2 LEU 68 - QB ALA 61 poor 6 60 - 11 - 7.0/1668=2, 5.2/1671=1 Peak 1600 from c13no.peaks (1.30, 1.89, 19.36 ppm; 3.54 A): 6 out of 8 assignments used, quality = 0.92: HB3 LEU 62 + QB ALA 61 OK 45 89 - 51 - 5.8=22, 3.8/882=8, 3.1/1596=8, 3.1/1595=6...(8) QG2 THR 56 + QB ALA 361 OK 41 93 - 44 - 1768=8, 894/2.9=5, 1763/2.1=4, 1776/5.0=4...(17) QG2 THR 56 + QB ALA 61 OK 40 93 - 43 - 1768=8, 894/2.9=5, 1763/2.1=4, 5.5/2112=4...(18) HB3 LEU 62 + QB ALA 361 OK 39 89 - 44 - 3.1/1596=7, 3.8/882=5, 3.1/1595=5, 894/2.9=5...(15) ?HB3 LEU 73 + QB ALA 361 OK 16 88 - 18 - 894/2.9=3, 865/5.0=3, 2233/5.5=2, 2236/5.5=1...(6) ?HB3 LEU 73 + QB ALA 61 OK 14 88 - 16 - 894/2.9=3, 865/5.6=2, 2233/5.7=2, 2231/6.4=1...(6) HG3 GLN 91 - QB ALA 361 poor 9 87 - 11 - 4.9/1166=2 HG3 GLN 91 - QB ALA 61 poor 9 87 - 10 - 4.9/1166=2 Peak 1601 from c13no.peaks (1.42, 1.89, 19.36 ppm; 3.41 A): 4 out of 10 assignments used, quality = 0.67: QB ALA 55 + QB ALA 361 OK 31 97 - 32 - 2112=13, 893/2.9=6, 864/5.0=3, 9.0/244=2...(7) QB ALA 55 + QB ALA 61 OK 30 97 - 31 - 2112=13, 893/2.9=6, 9.0/244=2, 864/5.6=2...(7) QB ALA 115 + QB ALA 361 OK 18 87 - 20 - 893/2.9=3, 1683=2, 1678/6.0=2, 2.9/1283=2 QB ALA 115 + QB ALA 61 OK 17 87 - 19 - 893/2.9=2, 1683=2, 1678/6.0=2, 2.9/1283=2 QB ALA 102 - QB ALA 361 lone 5 76 - 6 - 893/2.9=1, 864/5.0=1 QB ALA 102 - QB ALA 61 lone 5 76 - 6 - 893/2.9=1 QB ALA 42 - QB ALA 361 lone 4 83 - 5 - QB ALA 42 - QB ALA 61 lone 4 83 - 5 - ?HB3 LEU 73 - QB ALA 361 lone 1 74 - 1 - ?HB3 LEU 73 - QB ALA 61 lone 1 74 - 1 - Peak 1602 from c13no.peaks (2.76, 1.89, 19.36 ppm; 4.85 A): 6 out of 10 assignments used, quality = 0.76: QB TYR 52 + QB ALA 361 OK 37 68 - 54 - 2.1/1665=25, 3.9/1664=19, ~870=8, 4.0/1672=5...(10) QB TYR 52 + QB ALA 61 OK 37 68 - 54 - 2.1/1665=25, 3.9/1664=19, ~870=8, 4.0/1672=5...(10) HA ARG 44 + QB ALA 361 OK 14 71 - 19 - 3.9/1597=4, 3.0/1595=3, 1844/3.6=2, 3.6/1670=2...(7) HA ARG 44 + QB ALA 61 OK 13 71 - 19 - 3.9/1597=4, 3.0/1595=3, 1844/3.6=2, 3.6/1670=2...(7) HB3 TRP 72 + QB ALA 361 OK 11 100 - 11 - 3.9/1667=3, 7.0/1595=2, 7.3/1596=1, 6.5/1668=1 HB3 TRP 72 + QB ALA 61 OK 11 100 - 11 - 3.9/1667=3, 7.0/1595=2, 7.3/1596=1, 6.5/1668=1 HD3 ARG 78 - QB ALA 361 lone 8 93 - 9 - 4.9/1605=3, ~2832=2 HD3 ARG 78 - QB ALA 61 lone 8 93 - 8 - 4.9/1605=3, ~2832=2 QB PRO 40 - QB ALA 361 lone 4 78 - 5 - QB PRO 40 - QB ALA 61 lone 4 78 - 5 - Peak 1603 from c13no.peaks (3.80, 1.89, 19.36 ppm; 4.32 A): 4 out of 24 assignments used, quality = 0.95: HA LEU 62 + QB ALA 61 OK 74 81 - 91 - 4.6=83, 3.0/882=14, 4.0/1596=10, 3.0/1600=8...(11) HA LEU 62 + QB ALA 361 OK 49 81 - 61 - 4.0/1596=9, 3.0/882=9, 3.0/1600=7, 4.0/1595=7...(20) HD3 PRO 58 + QB ALA 361 OK 38 95 - 41 - 3.6/1605=13, 2.3/1608=6, 5.6/1672=5, 2161/1665=3...(15) HD3 PRO 58 + QB ALA 61 OK 38 95 - 40 - 3.6/1605=13, 2.3/1608=6, 5.6/1672=6, 2161/1665=3...(13) HA GLU 113 - QB ALA 361 OK 35 100 - 35 - 3.6/1608=7, 3837/6.0=5, 3836/6.0=3, 878/3.6=2...(10) HA GLU 113 - QB ALA 61 OK 33 100 - 33 - 3.6/1608=6, 3837/6.0=5, 3836/6.0=3, 878/3.6=2...(9) HD3 PRO 112 - QB ALA 361 OK 29 100 - 29 - 3754/5.8=3, 3.6/1604=2, 3756=2, 2.3/3785=2...(12) HD3 PRO 112 - QB ALA 61 OK 28 100 - 28 - 3754/5.8=3, 3756=2, 3.6/1604=2, 2.3/3785=2...(12) HA ARG 66 - QB ALA 361 OK 25 100 - 25 - 3.6/1668=6, 6.3/1597=5, 6.3/1598=3, 7.0/1599=2...(9) HA ARG 66 - QB ALA 61 OK 24 100 - 24 - 3.6/1668=6, 6.3/1597=5, 6.3/1598=3, 7.0/1599=2...(8) HD2 PRO 97 - QB ALA 361 OK 17 90 - 18 - 3426/1665=3, 3423/1664=3, 3426/244=2, 5.3/1746=1...(7) HD2 PRO 97 - QB ALA 61 OK 16 90 - 18 - 3426/1665=3, 3423/1664=3, 3426/244=2, 5.3/1746=1...(7) HA2 GLY 94 - QB ALA 361 OK 16 93 - 17 - 3309/3.6=2, 3308/2.9=2, ~3304=1, 5.9/1670=1 HA2 GLY 94 - QB ALA 61 OK 15 93 - 16 - 3309/3.6=2, 3308/2.9=2, ~3304=1, 5.9/1670=1 HA GLU 54 - QB ALA 361 OK 15 60 - 25 - 4.8/2112=8, 7.9/1665=4, 6.0/1672=2, 7.7/1602=2...(10) HA GLU 54 - QB ALA 61 OK 15 60 - 25 - 4.8/2112=8, 7.9/1665=4, 6.0/1672=2, 7.7/1602=2...(10) HA VAL 104 - QB ALA 361 OK 11 100 - 11 - 3.6/1671=2, 3575/5.0=2 HA VAL 104 - QB ALA 61 OK 11 100 - 11 - 3.6/1671=2, 3575/5.6=1 HA3 GLY 110 - QB ALA 361 lone 9 89 - 10 - 3.5/1261=1 HA3 GLY 110 - QB ALA 61 lone 8 89 - 9 - 3.5/1261=1 HA LYS 80 - QB ALA 361 lone 8 96 - 8 - HA LYS 80 - QB ALA 61 lone 8 96 - 8 - HD2 PRO 126 - QB ALA 361 lone 3 83 - 4 - HD2 PRO 126 - QB ALA 61 lone 3 83 - 4 - Peak 1604 from c13no.peaks (3.97, 1.89, 19.36 ppm; 4.42 A): 4 out of 26 assignments used, quality = 0.95: HA GLN 59 + QB ALA 61 OK 66 96 - 70 - 7.2=23, 2.9/1672=11, 3.6/1671=11, 5.4/1605=8...(19) HA GLN 59 + QB ALA 361 OK 59 96 - 62 - 2.9/1672=9, 3.6/1671=8, 5.4/1605=8, 2196/6.0=6...(25) HA PRO 112 + QB ALA 361 OK 40 96 - 42 - 3745/6.0=6, 3746/6.0=4, 3742/6.8=4, 6.6/1608=3...(18) HA PRO 112 + QB ALA 61 OK 39 96 - 41 - 3745/6.0=5, 3746/6.0=4, 3742/6.4=4, 6.6/1608=3...(17) HA GLN 91 - QB ALA 361 OK 27 100 - 27 - 3.6/1166=5, 1863/3.6=3, 1861/2.9=2, 3220/4.8=2...(10) HA GLN 91 - QB ALA 61 OK 26 100 - 26 - 3.6/1166=5, 1863/3.6=3, 1861/2.9=2, 3220/4.6=2...(8) HA PHE 92 - QB ALA 361 OK 21 71 - 29 - 3.0/1166=6, 5.6/1666=4, 3.7/144=3, 3.6/1670=3...(8) HA PHE 92 - QB ALA 61 OK 20 71 - 28 - 3.0/1166=6, 5.6/1666=4, 3.7/144=3, 3.6/1670=3...(7) HA ARG 46 - QB ALA 361 OK 13 95 - 14 - 877/3.6=2, 2196/6.0=1, 7.8/1668=1 HA GLN 105 - QB ALA 361 OK 13 99 - 13 - 3.0/1671=3, 3602/5.0=2, ~174=1 HA ARG 46 - QB ALA 61 OK 13 95 - 13 - 877/3.6=2, 2196/6.0=1 HA GLN 105 - QB ALA 61 OK 12 99 - 12 - 3.0/1671=3, 3602/5.6=2, ~174=1 HA GLN 71 - QB ALA 361 OK 12 97 - 12 - 3.6/1667=3, 2.5/1607=1, 6.0/1602=1 HA GLN 71 - QB ALA 61 OK 11 97 - 11 - 3.6/1667=3, 2.5/1607=1, 6.0/1602=1 HB3 SER 111 - QB ALA 361 OK 10 68 - 15 - 1.8/3740=2, 4.0/1261=1, 4.6/1603=1, 3739=1 HB3 SER 111 - QB ALA 61 OK 10 68 - 15 - 1.8/3740=2, 4.0/1261=1, 4.6/1603=1, 3739=1 QA GLY 121 - QB ALA 361 lone 9 98 - 9 - 6.4/1599=1 QA GLY 121 - QB ALA 61 lone 9 98 - 9 - 6.4/1599=1 QA GLY 106 - QB ALA 361 lone 8 90 - 9 - 5.3/1671=2 QA GLY 106 - QB ALA 61 lone 8 90 - 8 - 5.3/1671=1 HA GLN 82 - QB ALA 361 lone 7 92 - 7 - 2.9/1059=1, 6.2/1608=1 HA GLN 82 - QB ALA 61 lone 6 92 - 7 - 2.9/1059=1 QA GLY 127 - QB ALA 361 lone 4 100 - 3 - QA GLY 127 - QB ALA 61 lone 3 100 - 3 - HB3 SER 79 - QB ALA 361 lone 3 60 - 5 - 6.1/1605=2 HB3 SER 79 - QB ALA 61 lone 3 60 - 4 - 6.1/1605=2 Peak 1605 from c13no.peaks (4.61, 1.89, 19.36 ppm; 3.39 A): 2 out of 6 assignments used, quality = 0.53: HA PRO 58 + QB ALA 61 OK 32 100 - 32 - 872/2.9=6, 3.6/1672=6, 875/3.6=5, 3.8/1608=3...(12) HA PRO 58 + QB ALA 361 OK 31 100 - 32 - 872/2.9=6, 875/3.6=5, 3.6/1672=5, 3.8/1608=3...(13) HA ARG 78 - QB ALA 361 poor 10 85 - 11 - 872/2.9=3, ~2828=2, 875/3.6=2 HA ARG 78 - QB ALA 61 poor 9 85 - 11 - 872/2.9=3, ~2828=2, 875/3.6=1 HA GLU 125 - QB ALA 361 lone 1 73 - 2 - HA GLU 125 - QB ALA 61 lone 1 73 - 2 - Peak 1606 from c13no.peaks (2.33, 1.89, 19.36 ppm; 4.09 A): 4 out of 16 assignments used, quality = 0.62: HG3 GLU 60 + QB ALA 61 OK 33 63 - 52 - 6.4=26, 4.8/1671=7, 3.0/1607=6, ~2252=5...(12) HG3 GLU 60 + QB ALA 361 OK 20 63 - 32 - 4.8/1671=5, 5.2/1669=5, 3.0/1607=4, 2239/5.0=2...(14) HB2 LEU 87 + QB ALA 361 OK 15 100 - 16 - 3.1/1599=4, 3.1/1598=3, ~3101=2, 3130/6.0=2 HB2 LEU 87 + QB ALA 61 OK 15 100 - 15 - 3.1/1599=4, 3.1/1598=3, ~3101=2, 3130/6.0=2 HB VAL 88 - QB ALA 361 lone 7 100 - 7 - 3.0/3139=1, 7.3/1599=1 HB VAL 88 - QB ALA 61 lone 6 100 - 6 - 3.0/3139=1, 7.3/1599=1 QB GLN 107 - QB ALA 361 lone 4 65 - 6 - QB GLN 107 - QB ALA 61 lone 4 65 - 6 - QG GLU 99 - QB ALA 361 lone 3 96 - 3 - QG GLU 99 - QB ALA 61 lone 3 96 - 3 - HG2 GLU 41 - QB ALA 361 lone 2 97 - 2 - HG2 GLU 41 - QB ALA 61 lone 2 97 - 2 - HB2 PRO 126 - QB ALA 361 lone 2 93 - 2 - HB2 PRO 126 - QB ALA 61 lone 2 93 - 2 - QG GLU 125 - QB ALA 361 lone 2 78 - 2 - QG GLU 125 - QB ALA 61 lone 2 78 - 2 - Peak 1607 from c13no.peaks (2.14, 1.89, 19.36 ppm; 3.58 A): 8 out of 22 assignments used, quality = 0.90: HB2 GLU 60 + QB ALA 61 OK 49 92 - 54 - 5.7=25, 4.0/1671=6, 2249/2.9=6, 3.0/1606=6...(13) HB2 GLU 60 + QB ALA 361 OK 31 92 - 35 - 4.2/1669=5, 4.0/1671=5, 3.0/1606=4, 891/2.9=3...(14) HB3 GLN 64 + QB ALA 361 OK 24 100 - 24 - 4.0/1670=2, 7.1/1597=2, ~2330=2, 2347/3.6=2...(10) HB3 GLN 64 + QB ALA 61 OK 23 100 - 23 - 4.0/1670=3, 7.1/1597=2, ~2330=2, 2332/2.1=2...(10) QG GLU 53 + QB ALA 361 OK 19 96 - 20 - 7.1/1665=3, 4.5/1672=2, 8.9/1664=2, 6.0/1602=2...(7) QG GLU 53 + QB ALA 61 OK 19 96 - 20 - 7.1/1665=3, 4.5/1672=2, 8.9/1664=2, 6.0/1602=2...(7) QB GLU 67 + QB ALA 361 OK 15 85 - 18 - 3.4/1668=5, ~2259=2, 8.4/1597=1, 891/2.9=1 QB GLU 67 + QB ALA 61 OK 14 85 - 17 - 3.4/1668=5, ~2259=2, 8.4/1597=1 QB GLU 114 - QB ALA 361 poor 8 65 - 13 - 5.0/1601=2, 6.8/1608=2, 4.0/1283=1, 3.4/1669=1 QB GLU 114 - QB ALA 61 poor 8 65 - 12 - 5.0/1601=2, 6.8/1608=2, 3.4/1669=1, 4.0/1283=1 QB GLN 71 - QB ALA 361 lone 8 100 - 8 - 4.0/1667=2 QB GLN 71 - QB ALA 61 lone 8 100 - 8 - 4.0/1667=2 HG3 MET 83 - QB ALA 361 lone 5 98 - 5 - 3.0/1608=2, 2955/6.0=1 HB2 LEU 68 - QB ALA 361 lone 5 78 - 6 - 7.0/1668=1, 4.3/1671=1 HG3 MET 83 - QB ALA 61 lone 5 98 - 5 - 3.0/1608=1 QG GLU 90 - QB ALA 361 lone 5 100 - 5 - HB2 LEU 68 - QB ALA 61 lone 5 78 - 6 - 7.0/1668=1, 4.3/1671=1 QG GLU 90 - QB ALA 61 lone 4 100 - 4 - QB GLU 85 - QB ALA 361 lone 4 87 - 5 - QB GLU 85 - QB ALA 61 lone 4 87 - 4 - HB2 LEU 118 - QB ALA 361 lone 3 83 - 4 - HB2 LEU 118 - QB ALA 61 lone 3 83 - 4 - Peak 1608 from c13no.peaks (2.22, 1.89, 19.36 ppm; 4.05 A): 4 out of 10 assignments used, quality = 0.56: HG3 GLU 113 + QB ALA 361 OK 22 100 - 22 - 3835/6.0=5, 3834/6.0=3, 3.6/1603=2, 3835/1596=1...(6) HG3 GLU 113 + QB ALA 61 OK 21 100 - 21 - 3835/6.0=4, 3834/6.0=3, 3.6/1603=2, 1.8/3852=1 HG3 PRO 58 + QB ALA 61 OK 16 65 - 24 - 3.8/1605=11, 5.0/1672=6, 7.2/1671=3, 2.3/1603=2...(6) HG3 PRO 58 + QB ALA 361 OK 15 65 - 23 - 3.8/1605=11, 5.0/1672=5, 7.2/1671=2, 2.3/1603=2...(6) HB2 MET 83 - QB ALA 361 lone 6 100 - 6 - 2969/6.0=1 HB2 MET 83 - QB ALA 61 lone 6 100 - 6 - 2969/6.0=1 HG3 GLU 81 - QB ALA 361 lone 3 100 - 3 - HG3 GLU 81 - QB ALA 61 lone 3 100 - 3 - HG3 GLU 41 - QB ALA 361 lone 1 63 - 2 - HG3 GLU 41 - QB ALA 61 lone 1 63 - 2 - Peak 1609 from c13no.peaks (0.54, 0.90, 19.22 ppm; 2.93 A): 4 out of 4 assignments used, quality = 0.88: QD1 LEU 96 + QG2 ILE 400 OK 58 100 - 58 - 2.1/3465=13, 3317=6, 3463/2.1=5, ~3464=5...(22) QD1 LEU 96 + QG2 ILE 100 OK 58 100 - 58 - 2.1/3465=13, 3317=6, 3463/2.1=5, ~3464=5...(23) ?HB3 LEU 73 + QG2 ILE 400 OK 18 76 - 24 - 3463/2.1=3, 3468/3.2=3, 1140/4.1=3, 3470/3.2=2...(9) ?HB3 LEU 73 + QG2 ILE 100 OK 18 76 - 23 - 3463/2.1=3, 3468/3.2=3, 1140/4.3=2, 3470/3.2=2...(10) Peak 1610 from c13no.peaks (1.12, 0.90, 19.22 ppm; 3.07 A): 0 out of 6 assignments used, low quality = 0.38: QG2 VAL 88 - QG2 ILE 400 OK 21 97 - 22 - 3137=3, 2.1/1613=2, 3144/3.2=2, 1138/4.1=1...(7) QG2 VAL 88 - QG2 ILE 100 OK 21 97 - 21 - 3137=3, 2.1/1613=2, 3144/3.2=2, 4.3/1677=1...(7) QG1 VAL 119 - QG2 ILE 100 poor 8 63 - 13 - ~2730=3, 3949/3465=2, 3953/3.2=1, 3951/1609=1 QG1 VAL 119 - QG2 ILE 400 poor 8 63 - 13 - ~2730=3, 3949/3465=2, 3953/3.2=1, 3951/1609=1 ?HB3 LEU 73 - QG2 ILE 400 lone 2 99 - 2 - ?HB3 LEU 73 - QG2 ILE 100 lone 2 99 - 2 - Peak 1611 from c13no.peaks (1.57, 0.90, 19.22 ppm; 3.20 A): 2 out of 14 assignments used, quality = 1.00: HG12 ILE 100 + QG2 ILE 100 OK 99 99 - 100 - 3.2=100 HG12 ILE 100 + QG2 ILE 400 OK 77 99 - 77 - 3466/3.2=9, 429/2.1=8, 3467=8, 3482/3.2=7...(37) HB2 LEU 96 - QG2 ILE 100 OK 34 65 - 52 - 3.2/3465=12, 3.2/1609=10, ~3464=4, ~3472=3...(20) HB2 LEU 96 - QG2 ILE 400 OK 34 65 - 52 - 3.2/3465=12, 3.2/1609=10, ~3464=4, 3.8/1673=3...(19) HB3 LEU 122 - QG2 ILE 400 OK 18 100 - 18 - 2722/3.2=2, 429/2.1=2, 3473/3.2=1, 423/3.2=1 HB3 LEU 122 - QG2 ILE 100 OK 18 100 - 18 - 2722/3.0=2, 429/2.1=2, 3473/3.2=1, 423/3.2=1 QG ARG 74 - QG2 ILE 400 OK 15 92 - 17 - 429/2.1=2, 423/3.2=1, 2722/3.2=1, 3473/3.2=1 QG ARG 74 - QG2 ILE 100 OK 15 92 - 16 - 429/2.1=2, 2722/3.0=1, 423/3.2=1, 3473/3.2=1 QG ARG 66 - QG2 ILE 400 OK 12 83 - 15 - 2.1/2426=2, 429/2.1=1, 2412=1 QG ARG 66 - QG2 ILE 100 OK 12 83 - 14 - 2.1/2426=2, 429/2.1=1, 2412=1 QB ALA 63 - QG2 ILE 400 lone 3 78 - 4 - QB ALA 63 - QG2 ILE 100 lone 3 78 - 4 - ?HB3 LEU 73 - QG2 ILE 400 lone 0 52 - 1 - ?HB3 LEU 73 - QG2 ILE 100 lone 0 52 - 1 - Peak 1612 from c13no.peaks (2.03, 0.90, 19.22 ppm; 3.51 A): 4 out of 24 assignments used, quality = 0.96: HB3 PRO 97 + QG2 ILE 400 OK 62 100 - 62 - 3.0/1614=5, 2.3/3385=5, ~2727=5, ~3458=5...(32) HB3 PRO 97 + QG2 ILE 100 OK 62 100 - 62 - ~2727=5, 3.0/1614=5, 2.3/3385=5, ~3458=5...(33) QB GLU 99 + QG2 ILE 100 OK 51 92 - 56 - 5.6=24, 5.2/1617=6, 3453/4.0=6, 2.1/1613=5...(18) HG3 GLN 101 + QG2 ILE 100 OK 43 78 - 55 - 6.8=14, 4089/5.9=4, 4.9/1677=4, 1.8/3504=3...(24) HG3 GLN 101 - QG2 ILE 400 OK 43 78 - 55 - 4089/5.7=4, 4105/4.1=4, 1.8/3504=3, 3.4/1675=3...(31) QB GLU 99 - QG2 ILE 400 OK 41 92 - 45 - 5.2/1617=4, 2.1/1613=4, 4.0/1674=4, 3453/4.0=3...(21) HB2 GLN 101 - QG2 ILE 100 OK 37 68 - 54 - 6.7=14, ~3460=5, 4.1/1677=5, 3.0/3501=4...(24) HB2 GLN 101 - QG2 ILE 400 OK 36 68 - 52 - ~3460=5, 4.1/1677=4, 1.8/3512=4, 3.0/3501=3...(30) HB2 GLU 41 - QG2 ILE 400 OK 11 81 - 13 - 2936/6.8=3, 25/2.1=1 HB2 GLU 41 - QG2 ILE 100 OK 11 81 - 13 - 2936/6.6=3, 25/2.1=1 HB2 GLU 113 - QG2 ILE 400 lone 9 93 - 10 - HB2 GLU 113 - QG2 ILE 100 lone 9 93 - 9 - HB2 GLU 125 - QG2 ILE 400 lone 5 63 - 8 - HB2 GLU 125 - QG2 ILE 100 lone 5 63 - 8 - QB GLU 54 - QG2 ILE 400 lone 4 95 - 4 - QB GLU 54 - QG2 ILE 100 lone 4 95 - 4 - HG LEU 68 - QG2 ILE 400 lone 3 98 - 3 - HG LEU 68 - QG2 ILE 100 lone 3 98 - 3 - HB3 GLU 60 - QG2 ILE 400 lone 3 68 - 5 - 2234/3.2=1 HB3 GLU 60 - QG2 ILE 100 lone 3 68 - 4 - 2234/3.2=1 QG PRO 38 - QG2 ILE 100 lone 2 92 - 2 - QG PRO 38 - QG2 ILE 400 lone 2 92 - 2 - HB2 GLU 81 - QG2 ILE 400 lone 1 89 - 1 - HB2 GLU 81 - QG2 ILE 100 lone 1 89 - 1 - Peak 1613 from c13no.peaks (2.33, 0.90, 19.22 ppm; 4.03 A): 4 out of 16 assignments used, quality = 0.92: QG GLU 99 + QG2 ILE 100 OK 57 96 - 60 - 6.6=23, 6.1/1617=6, 3450/4.0=6, 3477/3.2=5...(20) QG GLU 99 + QG2 ILE 400 OK 51 96 - 54 - 3477/3.2=5, 3475/3.2=4, 4.3/1674=4, 6.1/1617=4...(27) HB VAL 88 + QG2 ILE 400 OK 38 100 - 38 - 2.1/1610=15, 3135=3, 3477/3.2=3, 3457/2.1=3...(10) HB VAL 88 + QG2 ILE 100 OK 37 100 - 38 - 2.1/1610=15, 3135=3, 3477/3.2=3, 3457/2.1=3...(10) HB2 LEU 87 - QG2 ILE 400 OK 22 100 - 22 - 6.9/1610=3, 3477/3.2=2, 3457/2.1=2, ~2724=2...(7) HB2 LEU 87 - QG2 ILE 100 OK 21 100 - 21 - 6.9/1610=3, ~2724=2, 3477/3.2=2, 3457/2.1=2...(7) HG2 GLU 41 - QG2 ILE 400 OK 14 97 - 14 - 3457/2.1=1, 3477/3.2=1, 3475/3.2=1, ~1571=1 HG2 GLU 41 - QG2 ILE 100 OK 13 97 - 14 - 3457/2.1=1, 3477/3.2=1, 3475/3.2=1, ~1571=1 HB2 PRO 126 - QG2 ILE 400 OK 13 93 - 13 - 3477/3.2=1, 3457/2.1=1, 3475/3.2=1, 3135=1 HB2 PRO 126 - QG2 ILE 100 OK 12 93 - 13 - 3477/3.2=1, 3457/2.1=1, 3475/3.2=1, 3135=1 QB GLN 107 - QG2 ILE 100 poor 9 65 - 14 - 3.2/1235=1 QB GLN 107 - QG2 ILE 400 poor 9 65 - 14 - 3.2/1235=1 QG GLU 125 - QG2 ILE 400 lone 8 78 - 10 - 3457/2.1=1 QG GLU 125 - QG2 ILE 100 lone 8 78 - 10 - 3457/2.1=1 HG3 GLU 60 - QG2 ILE 400 lone 4 63 - 7 - ~2232=2 HG3 GLU 60 - QG2 ILE 100 lone 4 63 - 7 - ~2232=2 Peak 1614 from c13no.peaks (3.24, 0.90, 19.22 ppm; 3.92 A): 4 out of 14 assignments used, quality = 0.99: HD3 PRO 97 + QG2 ILE 100 OK 79 100 - 79 - 5.3/3465=9, 3374=8, 2728/3.0=8, 3378/2.1=7...(34) HD3 PRO 97 + QG2 ILE 400 OK 79 100 - 79 - 5.3/3465=9, 3374=8, 2728/3.2=8, 3378/2.1=7...(34) QD ARG 103 + QG2 ILE 400 OK 48 100 - 49 - 3551/3.2=6, 3546=5, 2728/3.2=4, 3459/2.1=4...(17) QD ARG 103 + QG2 ILE 100 OK 47 100 - 48 - 3551/3.2=5, 3546=5, 2728/3.0=4, 3459/2.1=4...(18) HA LEU 73 - QG2 ILE 400 OK 31 100 - 31 - 3.0/1609=5, ~3462=3, 3459/2.1=3, 2728/3.2=3...(12) HA LEU 73 - QG2 ILE 100 OK 30 100 - 30 - 3.0/1609=4, ~3462=3, 2728/3.0=3, 3459/2.1=3...(12) HD2 ARG 70 - QG2 ILE 400 lone 9 97 - 9 - 2601/4.0=1, 2592/3.2=1 HD2 ARG 70 - QG2 ILE 100 lone 8 97 - 9 - QD ARG 124 - QG2 ILE 400 lone 6 87 - 7 - QD ARG 124 - QG2 ILE 100 lone 6 87 - 7 - HB2 PHE 50 - QG2 ILE 400 lone 5 83 - 6 - HB2 PHE 50 - QG2 ILE 100 lone 5 83 - 6 - QD ARG 46 - QG2 ILE 400 lone 3 92 - 4 - QD ARG 46 - QG2 ILE 100 lone 3 92 - 4 - Peak 1615 from c13no.peaks (3.52, 0.90, 19.22 ppm; 3.89 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1616 from c13no.peaks (3.80, 0.90, 19.22 ppm; 4.10 A): 4 out of 22 assignments used, quality = 0.97: HD2 PRO 97 + QG2 ILE 100 OK 65 81 - 80 - 5.3/3465=10, 1.8/1614=9, 5.3/1609=8, 3375/3.2=8...(37) HD2 PRO 97 + QG2 ILE 400 OK 65 81 - 80 - 5.3/3465=10, 1.8/1614=9, 5.3/1609=8, 3375/3.2=8...(35) HA VAL 104 + QG2 ILE 400 OK 49 100 - 49 - 3.0/1676=6, ~737=4, 3480/3.2=3, 452/3.2=3...(23) HA VAL 104 + QG2 ILE 100 OK 48 100 - 48 - 3.0/1676=6, ~737=4, 3586/6.5=3, 3480/3.2=3...(23) HD3 PRO 112 - QG2 ILE 400 OK 33 98 - 34 - 2.3/3777=3, 2.3/3789=3, 3.0/3796=2, 3755/2.1=2...(12) HD3 PRO 112 - QG2 ILE 100 OK 33 98 - 34 - 2.3/3777=3, 2.3/3789=3, 3.0/3796=2, 3755/2.1=2...(12) HA ARG 66 - QG2 ILE 400 OK 25 100 - 25 - 2430=3, 2.5/2426=2, 3.3/2412=2, 3480/3.2=2...(8) HA ARG 66 - QG2 ILE 100 OK 24 100 - 24 - 2430=2, 2.5/2426=2, 3.3/2412=2, 3480/3.2=2...(8) HA GLU 113 - QG2 ILE 400 OK 21 100 - 21 - 3845=2, 2.9/1272=1, 5.2/3796=1, 5.2/3794=1...(8) HA2 GLY 94 - QG2 ILE 400 OK 21 98 - 21 - 6.5/1673=3, 8.5/3465=3, 8.5/1609=3, 3306/8.6=2...(7) HA GLU 113 - QG2 ILE 100 OK 21 100 - 21 - 3845=2, 2.9/1272=1, 5.2/3796=1, 3.6/1278=1...(8) HA2 GLY 94 - QG2 ILE 100 OK 21 98 - 21 - 8.5/3465=3, 6.5/1673=3, 8.5/1609=2, 3.6/1675=2...(7) HD3 PRO 58 - QG2 ILE 100 poor 9 87 - 11 - HD3 PRO 58 - QG2 ILE 400 poor 9 87 - 11 - HA LYS 80 - QG2 ILE 400 lone 8 99 - 8 - 3480/3.2=2 HD2 PRO 126 - QG2 ILE 400 poor 8 71 - 12 - 3.0/1613=1 HA LYS 80 - QG2 ILE 100 lone 8 99 - 8 - 3480/3.2=2 HD2 PRO 126 - QG2 ILE 100 poor 8 71 - 11 - 3.0/1613=1 HA LEU 62 - QG2 ILE 400 lone 8 90 - 9 - 4.0/2270=2, 4.0/2262=1, 4.3/2288=1 HA LEU 62 - QG2 ILE 100 lone 8 90 - 9 - 4.0/2270=2, 4.0/2262=1, 4.3/2288=1 HA3 GLY 110 - QG2 ILE 100 lone 6 78 - 8 - HA3 GLY 110 - QG2 ILE 400 lone 6 78 - 8 - Peak 1617 from c13no.peaks (4.02, 0.90, 19.22 ppm; 3.16 A): 2 out of 14 assignments used, quality = 0.98: HA ILE 100 + QG2 ILE 100 OK 95 97 - 98 - 3.2=97, 2732/3.0=9, 2734/3.2=8, 3482/3.2=8...(25) HA ILE 100 + QG2 ILE 400 OK 65 97 - 67 - 422=8, 2732/3.2=7, 2734/3.2=7, 426/2.1=7...(37) HD2 PRO 75 - QG2 ILE 400 poor 9 78 - 12 - 426/2.1=1, 2732/3.2=1 HD2 PRO 75 - QG2 ILE 100 poor 9 78 - 11 - 426/2.1=1, 2732/3.0=1 HA GLU 90 - QG2 ILE 400 lone 5 90 - 6 - 8.2/1610=2 HA GLU 90 - QG2 ILE 100 lone 5 90 - 5 - 8.2/1610=2 HA PHE 92 - QG2 ILE 400 lone 4 60 - 7 - 3.7/1673=2 HA PHE 92 - QG2 ILE 100 lone 4 60 - 7 - 3.7/1673=2 HB3 SER 111 - QG2 ILE 400 lone 4 63 - 6 - HB3 SER 111 - QG2 ILE 100 lone 4 63 - 6 - HB3 SER 79 - QG2 ILE 400 lone 2 71 - 2 - HB3 SER 79 - QG2 ILE 100 lone 2 71 - 2 - HA ALA 43 - QG2 ILE 400 lone 1 68 - 1 - HA ALA 43 - QG2 ILE 100 lone 1 68 - 1 - Peak 1618 from c13no.peaks (0.28, 1.25, 18.25 ppm; 3.44 A): 4 out of 8 assignments used, quality = 0.83: QD2 LEU 62 + QB ALA 416 OK 46 99 - 47 - 2.1/1619=15, 977/2.9=4, ~978=4, 1678/4.7=4...(15) QD2 LEU 62 + QB ALA 116 OK 46 99 - 46 - 2.1/1619=15, 977/2.9=4, ~978=4, 1678/4.6=4...(14) QD1 LEU 73 + QB ALA 116 OK 24 100 - 24 - 1920=4, 3.1/1619=3, 1678/4.6=2, 977/2.9=2...(6) QD1 LEU 73 + QB ALA 416 OK 24 100 - 24 - 1920=4, 3.1/1619=3, 1678/4.7=2, 977/2.9=2...(6) HB3 ARG 44 - QB ALA 116 lone 4 92 - 4 - HB3 ARG 44 - QB ALA 416 lone 4 92 - 4 - ?HB3 LEU 73 - QB ALA 416 lone 0 39 - 0 - ?HB3 LEU 73 - QB ALA 116 lone 0 39 - 0 - Peak 1619 from c13no.peaks (0.49, 1.25, 18.25 ppm; 3.07 A): 3 out of 4 assignments used, quality = 0.68: QD1 LEU 62 + QB ALA 416 OK 40 99 - 41 - 2.1/1618=8, 978/2.9=5, 1299/3.6=4, 3885/2.1=3...(14) QD1 LEU 62 + QB ALA 116 OK 40 99 - 40 - 2.1/1618=8, 978/2.9=5, 1299/3.7=4, 3885/2.1=3...(14) ?HB3 LEU 73 + QB ALA 416 OK 10 69 - 15 - 978/2.9=3, 1299/3.6=2, 1288/5.3=2, 3885/2.1=1...(6) ?HB3 LEU 73 - QB ALA 116 poor 10 69 - 14 - 978/2.9=3, 1299/3.7=2, 1288/5.7=1, 3885/2.1=1 Peak 1620 from c13no.peaks (2.08, 1.25, 18.25 ppm; 3.23 A): 6 out of 28 assignments used, quality = 0.89: HB3 PRO 58 + QB ALA 116 OK 49 100 - 49 - 2138=10, 2.3/1625=7, 1.8/2132=7, 2.3/1621=5...(17) HB3 PRO 58 + QB ALA 416 OK 48 100 - 48 - 2138=10, 2.3/1625=7, 1.8/2132=7, 2.3/1621=5...(16) QB GLN 59 + QB ALA 116 OK 23 57 - 41 - 2.5/1622=7, 3.3/840=5, 5.2/1625=4, 4.0/1658=4...(15) QB GLN 59 + QB ALA 416 OK 23 57 - 40 - 2.5/1622=7, 3.3/840=5, 5.2/1625=4, 4.0/1658=4...(14) HB2 PRO 112 + QB ALA 416 OK 19 87 - 22 - 3.9/1663=4, ~3805=2, 5.2/3842=2, 3.0/1623=2...(10) HB2 PRO 112 + QB ALA 116 OK 18 87 - 21 - 3.9/1663=4, ~3805=2, 5.2/3842=2, 3.0/1623=2...(10) HB3 PRO 38 - QB ALA 116 lone 4 100 - 4 - HB3 PRO 38 - QB ALA 416 lone 4 100 - 4 - HG3 PRO 98 - QB ALA 116 lone 4 78 - 5 - 2.3/1622=1 HG3 PRO 98 - QB ALA 416 lone 4 78 - 5 - 2.3/1622=1 HB2 GLN 101 - QB ALA 416 lone 3 76 - 5 - HG2 PRO 109 - QB ALA 416 lone 3 68 - 5 - 5.0/1663=1 HG2 PRO 109 - QB ALA 116 lone 3 68 - 5 - 5.0/1663=1 HB2 GLN 101 - QB ALA 116 lone 3 76 - 4 - HG3 PRO 97 - QB ALA 416 lone 3 83 - 4 - HG3 PRO 97 - QB ALA 116 lone 3 83 - 4 - QB PRO 75 - QB ALA 416 lone 3 98 - 3 - QB PRO 75 - QB ALA 116 lone 3 98 - 3 - HG3 GLN 101 - QB ALA 416 lone 3 65 - 5 - HG3 GLN 101 - QB ALA 116 lone 3 65 - 4 - QB GLN 105 - QB ALA 416 lone 3 92 - 3 - QB GLN 105 - QB ALA 116 lone 3 92 - 3 - QG PRO 126 - QB ALA 416 lone 2 96 - 2 - QG PRO 126 - QB ALA 116 lone 2 96 - 2 - HB2 GLU 125 - QB ALA 416 lone 1 81 - 2 - HB2 GLU 125 - QB ALA 116 lone 1 81 - 2 - HB2 GLU 41 - QB ALA 416 lone 0 63 - 0 - HB2 GLU 41 - QB ALA 116 lone 0 63 - 0 - Peak 1621 from c13no.peaks (2.24, 1.25, 18.25 ppm; 3.50 A): 10 out of 24 assignments used, quality = 0.92: HG2 PRO 58 + QB ALA 116 OK 43 89 - 48 - 2.3/2138=8, 2.3/2132=8, 3.8/1625=7, 2.3/1623=6...(17) HG2 PRO 58 + QB ALA 416 OK 43 89 - 48 - 2.3/2138=9, 2.3/2132=8, 3.8/1625=7, 2.3/1623=6...(17) HG3 GLU 113 + QB ALA 116 OK 19 83 - 23 - 3839=5, 3.6/3842=4, 1.8/3838=4, 5.2/1663=3...(7) HG3 GLU 113 + QB ALA 416 OK 19 83 - 23 - 3839=5, 3.6/3842=4, 1.8/3838=4, 5.2/1663=3...(6) HG3 GLU 114 + QB ALA 116 OK 18 68 - 27 - 8.3=7, 5.2/1285=4, 8.0/1662=2, ~3860=2...(9) HB VAL 119 + QB ALA 116 OK 15 68 - 22 - 4.0/1660=9, ~3883=3, 3960/2.1=3, ~3959=3...(7) HB2 LEU 89 + QB ALA 416 OK 14 78 - 18 - 3189/2.9=2, 1889/3.6=2, 2.9/519=1, 366/2.1=1...(7) HB VAL 119 + QB ALA 416 OK 14 68 - 20 - 4.0/1660=6, ~3883=3, 3960/2.1=3, ~3959=2...(6) HB2 LEU 89 + QB ALA 116 OK 14 78 - 17 - 3189/2.9=2, 1889/3.7=1, 2.9/519=1, 366/2.1=1 HG3 GLU 114 + QB ALA 416 OK 13 68 - 20 - 5.2/1285=3, 3865/5.3=2, ~3860=2, 8.0/1663=1...(6) HG3 GLU 67 - QB ALA 416 lone 6 97 - 6 - HG3 GLU 67 - QB ALA 116 lone 6 97 - 6 - HB2 PRO 38 - QB ALA 116 lone 5 76 - 6 - HB2 PRO 38 - QB ALA 416 lone 4 76 - 6 - HG3 GLU 85 - QB ALA 116 lone 3 92 - 3 - HG3 GLU 85 - QB ALA 416 lone 3 92 - 3 - QG GLU 54 - QB ALA 116 lone 2 83 - 3 - QG GLU 54 - QB ALA 416 lone 2 83 - 3 - HG2 PRO 40 - QB ALA 416 lone 2 76 - 3 - HG2 PRO 40 - QB ALA 116 lone 2 76 - 3 - HG3 GLU 81 - QB ALA 416 lone 2 73 - 2 - HG3 GLU 81 - QB ALA 116 lone 2 73 - 2 - HB2 MET 83 - QB ALA 116 lone 1 73 - 2 - HB2 MET 83 - QB ALA 416 lone 1 73 - 2 - Peak 1622 from c13no.peaks (2.42, 1.25, 18.25 ppm; 3.59 A): 2 out of 16 assignments used, quality = 0.52: HG3 GLN 59 + QB ALA 116 OK 32 71 - 45 - 3.5/1658=6, 3.5/856=5, 4.6/840=5, 1.8/2206=5...(19) HG3 GLN 59 + QB ALA 416 OK 30 71 - 43 - 3.5/1658=5, 3.5/856=5, 4.6/840=5, 1.8/2206=4...(17) HG2 GLU 60 - QB ALA 116 poor 10 87 - 11 - 4.2/1624=2, 7.8/840=1, 5.2/1659=1 HG2 GLU 60 - QB ALA 416 poor 10 87 - 11 - 4.2/1624=2, 7.8/840=2, 5.2/1659=1 HB2 PRO 98 - QB ALA 116 lone 5 71 - 7 - HB2 PRO 98 - QB ALA 416 lone 5 71 - 7 - QG GLN 107 - QB ALA 116 lone 4 93 - 4 - 3936/7.5=1, 3934/7.5=1 QG GLN 107 - QB ALA 416 lone 4 93 - 4 - 3936/7.8=1 HG2 GLU 81 - QB ALA 416 lone 2 99 - 2 - HG2 GLU 81 - QB ALA 116 lone 2 99 - 2 - QG GLN 105 - QB ALA 416 lone 2 73 - 2 - QG GLN 105 - QB ALA 116 lone 2 73 - 2 - QG GLN 82 - QB ALA 116 lone 1 81 - 2 - QG GLN 82 - QB ALA 416 lone 1 81 - 2 - HG3 GLN 71 - QB ALA 116 lone 1 71 - 2 - HG3 GLN 71 - QB ALA 416 lone 1 71 - 2 - Peak 1623 from c13no.peaks (3.81, 1.25, 18.25 ppm; 3.20 A): 6 out of 30 assignments used, quality = 0.86: HD3 PRO 58 + QB ALA 116 OK 39 100 - 39 - 3.0/2138=6, 3.6/1625=6, 3.0/2132=6, 2.3/1621=5...(15) HD3 PRO 58 + QB ALA 416 OK 39 100 - 39 - 3.0/2138=6, 3.6/1625=6, 3.0/2132=6, 2.3/1621=5...(15) HA GLU 113 + QB ALA 416 OK 28 92 - 30 - 3842=7, 2.9/1663=4, 3.6/3839=3, 3824/2.9=3...(11) HA GLU 113 + QB ALA 116 OK 27 92 - 30 - 3842=7, 2.9/1663=4, 3.6/3839=3, 3824/2.9=2...(11) HD3 PRO 112 + QB ALA 416 OK 15 99 - 15 - 5.6/1663=2, 3.0/1620=2, ~3813=1, ~3811=1 HD3 PRO 112 + QB ALA 116 OK 14 99 - 15 - 5.6/1663=2, 3.0/1620=2, ~3813=1, ~3811=1 HA3 GLY 110 - QB ALA 416 lone 7 99 - 7 - 3.0/1663=2, ~634=1 HA3 GLY 110 - QB ALA 116 lone 7 99 - 7 - 3.0/1663=2, ~634=1 HD2 PRO 97 - QB ALA 416 lone 5 100 - 5 - HD2 PRO 97 - QB ALA 116 lone 5 100 - 5 - HD3 PRO 98 - QB ALA 116 lone 5 78 - 6 - 3.0/1622=1 HA ARG 66 - QB ALA 116 lone 5 95 - 5 - HD3 PRO 98 - QB ALA 416 lone 5 78 - 6 - 3.0/1622=1 HA ARG 66 - QB ALA 416 lone 5 95 - 5 - HA VAL 104 - QB ALA 416 lone 3 90 - 4 - HA VAL 104 - QB ALA 116 lone 3 90 - 4 - HA2 GLY 94 - QB ALA 116 lone 3 71 - 4 - HA2 GLY 94 - QB ALA 416 lone 3 71 - 4 - HA GLU 54 - QB ALA 416 lone 3 87 - 3 - HA GLU 54 - QB ALA 116 lone 3 87 - 3 - HD2 PRO 126 - QB ALA 416 lone 2 98 - 2 - HD2 PRO 126 - QB ALA 116 lone 2 98 - 2 - HA ARG 48 - QB ALA 416 lone 2 81 - 2 - HA ARG 48 - QB ALA 116 lone 2 81 - 2 - HA GLU 81 - QB ALA 416 lone 2 83 - 2 - HA GLU 81 - QB ALA 116 lone 2 83 - 2 - QA GLY 128 - QB ALA 416 lone 1 71 - 1 - QA GLY 128 - QB ALA 116 lone 1 71 - 1 - HA LYS 80 - QB ALA 416 lone 1 76 - 1 - HA LYS 80 - QB ALA 116 lone 1 76 - 1 - Peak 1624 from c13no.peaks (4.23, 1.25, 18.25 ppm; 3.97 A): 3 out of 14 assignments used, quality = 0.94: HA ALA 117 + QB ALA 116 OK 85 96 - 89 - 4.3=81, 2.9/1294=21, 6.3/1662=5, ~1693=5...(10) HA ALA 117 + QB ALA 416 OK 40 96 - 42 - 2.9/1294=11, 2075=7, 3902/3.6=6, ~533=3...(14) HA GLU 60 + QB ALA 116 OK 31 99 - 31 - 6.3/840=4, 6.9/1622=3, 3.6/1659=3, 8.3/1625=2...(16) HA GLU 60 - QB ALA 416 OK 31 99 - 31 - 6.3/840=4, 6.9/1622=3, 3.6/1659=3, 8.3/1625=2...(16) HA3 GLY 57 - QB ALA 416 OK 24 81 - 30 - 4.8/1625=7, 3.7/1623=5, 5.9/2132=4, 5.9/2138=4...(8) HA3 GLY 57 - QB ALA 116 OK 24 81 - 30 - 4.8/1625=7, 3.7/1623=5, 5.9/2132=4, 5.9/2138=4...(8) HA THR 56 - QB ALA 416 lone 6 73 - 9 - 3.6/1658=3, 8.2/1625=3, 7.2/1623=1 HA THR 56 - QB ALA 116 lone 6 73 - 9 - 3.6/1658=3, 8.2/1625=3, 7.2/1623=1 HA GLU 67 - QB ALA 416 lone 6 89 - 7 - HA GLU 67 - QB ALA 116 lone 6 89 - 6 - HA GLU 53 - QB ALA 416 lone 5 100 - 5 - 3902/3.6=2 HA GLU 53 - QB ALA 116 lone 5 100 - 5 - 3902/3.7=1 HA2 GLY 39 - QB ALA 416 lone 3 87 - 4 - HA2 GLY 39 - QB ALA 116 lone 3 87 - 4 - Peak 1625 from c13no.peaks (4.61, 1.25, 18.25 ppm; 4.62 A): 2 out of 6 assignments used, quality = 0.86: HA PRO 58 + QB ALA 116 OK 63 100 - 63 - 2.3/2132=13, 2.3/2138=13, 3.6/840=10, 3.6/1623=6...(25) HA PRO 58 + QB ALA 416 OK 63 100 - 63 - 2.3/2132=14, 2.3/2138=13, 3.6/840=10, 3.6/1623=6...(25) HA GLU 125 - QB ALA 116 lone 4 87 - 5 - HA GLU 125 - QB ALA 416 lone 4 87 - 5 - HA ARG 78 - QB ALA 416 lone 3 71 - 4 - HA ARG 78 - QB ALA 116 lone 3 71 - 4 - Peak 1626 from c13no.peaks (1.87, 1.61, 18.28 ppm; 3.79 A): 0 out of 14 assignments used, low quality = 0.38: HB2 LYS 80 - QB ALA 43 OK 12 99 - 12 - 288=2, 1.8/2887=2, 3.0/283=1 HB2 LYS 80 - QB ALA 343 OK 12 99 - 12 - 288=2, 1.8/2887=2, 3.0/283=1 QB ARG 66 - QB ALA 43 OK 10 100 - 11 - 7.9/1633=1, 187=1, 5.8/1627=1, 6.9/1633=1 QB ARG 66 - QB ALA 343 OK 10 100 - 11 - 7.9/1633=1, 187=1, 5.8/1627=1, 6.9/1633=1 QB ALA 61 - QB ALA 343 lone 5 65 - 7 - QB ALA 61 - QB ALA 43 lone 5 65 - 7 - HG LEU 96 - QB ALA 343 lone 4 99 - 4 - HG LEU 96 - QB ALA 43 lone 4 99 - 4 - HB3 PRO 109 - QB ALA 343 lone 2 83 - 3 - HB3 PRO 109 - QB ALA 43 lone 2 83 - 3 - HG2 GLN 91 - QB ALA 43 lone 2 63 - 3 - HB2 LEU 122 - QB ALA 343 lone 2 87 - 2 - HB2 LEU 122 - QB ALA 43 lone 2 87 - 2 - HG2 GLN 91 - QB ALA 343 lone 2 63 - 3 - Peak 1627 from c13no.peaks (1.95, 1.61, 18.28 ppm; 3.76 A): 6 out of 24 assignments used, quality = 0.70: QB ARG 46 + QB ALA 43 OK 28 73 - 38 - 8.5=9, 3.3/1653=7, ~1576=4, 1584/2.1=4...(16) QB ARG 46 + QB ALA 343 OK 24 73 - 32 - 3.3/1653=7, ~1576=4, 1584/2.1=4, ~1580=2...(14) HB2 LEU 65 + QB ALA 43 OK 15 100 - 15 - 3.0/1633=3, 5.8/1626=2, 2366/5.8=2, 174/6.2=1...(6) HB2 LEU 65 + QB ALA 343 OK 14 100 - 14 - 3.0/1633=3, 5.8/1626=2, 2366/6.0=2, 174/6.3=1...(6) HG LEU 118 + QB ALA 343 OK 13 93 - 14 - 3.0/1628=2, 1584/2.1=2, 3912/2.9=2, ~698=2...(6) HG LEU 118 + QB ALA 43 OK 13 93 - 14 - 3.0/1628=2, 1584/2.1=2, 3912/2.9=2, ~698=2...(6) HB3 GLU 81 - QB ALA 343 lone 9 98 - 9 - 6.8/1626=1, ~696=1 HB3 GLU 81 - QB ALA 43 lone 9 98 - 9 - 6.8/1626=1, ~696=1 HB2 GLU 53 - QB ALA 343 lone 6 71 - 9 - 3.9/1655=2, 4.7/1655=2, 2.5/1628=1 HB2 GLU 53 - QB ALA 43 lone 6 71 - 9 - 3.9/1655=2, 4.7/1655=2, 2.5/1628=1 HB2 LEU 93 - QB ALA 343 lone 5 87 - 6 - HB2 ARG 74 - QB ALA 343 lone 5 65 - 8 - 8.9/1630=1 HB2 LEU 93 - QB ALA 43 lone 5 87 - 6 - HB2 ARG 74 - QB ALA 43 lone 4 65 - 7 - 8.9/1630=1 HG LEU 122 - QB ALA 343 lone 3 93 - 4 - HG LEU 122 - QB ALA 43 lone 3 93 - 3 - HB3 GLN 101 - QB ALA 343 lone 1 100 - 1 - HB3 GLN 101 - QB ALA 43 lone 1 100 - 1 - QB ARG 123 - QB ALA 343 lone 1 71 - 1 - QB ARG 123 - QB ALA 43 lone 1 71 - 1 - HB3 GLU 125 - QB ALA 343 lone 1 95 - 1 - HB3 GLU 125 - QB ALA 43 lone 1 95 - 1 - HB VAL 104 - QB ALA 343 lone 1 89 - 1 - HB VAL 104 - QB ALA 43 lone 1 89 - 1 - Peak 1628 from c13no.peaks (2.13, 1.61, 18.28 ppm; 3.46 A): 7 out of 30 assignments used, quality = 0.67: QB GLN 71 + QB ALA 343 OK 20 97 - 20 - 5.3/1632=6, 4.0/1652=4, 6.0/1630=3, 6.0/2633=2...(6) QB GLN 71 + QB ALA 43 OK 19 97 - 20 - 5.3/1632=6, 4.0/1652=4, 6.0/1630=3, 6.0/2633=2...(6) HB2 LEU 118 + QB ALA 343 OK 14 98 - 14 - 3906/2.9=3, ~698=2, 3.0/1627=2, ~3908=2 HG3 PRO 40 + QB ALA 43 OK 14 85 - 16 - 3.8/1631=7, 2.2/1629=3, ~695=2 HB2 LEU 118 + QB ALA 43 OK 13 98 - 13 - 3906/2.9=3, ~698=2, 3.0/1627=2, ~3908=2 HG3 PRO 40 + QB ALA 343 OK 11 85 - 13 - 3.8/1631=5, 2.2/1629=3, ~695=1 QB GLU 85 + QB ALA 343 OK 10 99 - 10 - 4.0/1651=2, 3042/2.9=1, 6.4/1653=1 QB GLU 85 - QB ALA 43 lone 10 99 - 10 - 4.0/1651=2, 6.4/1653=1, 3042/2.9=1 QB GLU 67 - QB ALA 343 lone 7 99 - 8 - 6.2/1633=2, 5.3/1626=2 QB GLU 67 - QB ALA 43 lone 7 99 - 7 - 6.2/1633=2, 5.3/1626=2 QG GLU 53 - QB ALA 343 lone 7 76 - 9 - 4.4/1655=2, 4.5/1655=1 QG GLU 53 - QB ALA 43 lone 6 76 - 8 - 4.4/1655=1, 4.5/1655=1 HB3 GLN 64 - QB ALA 343 lone 4 97 - 4 - HB3 GLN 64 - QB ALA 43 lone 4 97 - 4 - HG3 PRO 97 - QB ALA 343 lone 3 57 - 5 - 2.3/3394=1 HG3 PRO 97 - QB ALA 43 lone 3 57 - 5 - 2.3/3394=1 QB GLU 114 - QB ALA 343 lone 2 90 - 3 - HG3 MET 83 - QB ALA 343 lone 2 83 - 3 - QB GLU 114 - QB ALA 43 lone 2 90 - 2 - HG3 MET 83 - QB ALA 43 lone 2 83 - 3 - QG GLU 90 - QB ALA 343 lone 2 97 - 2 - QG GLU 90 - QB ALA 43 lone 2 97 - 2 - HB2 GLU 60 - QB ALA 43 lone 2 100 - 2 - HB2 GLU 60 - QB ALA 343 lone 2 100 - 2 - HG2 PRO 109 - QB ALA 343 lone 1 73 - 2 - HG2 PRO 109 - QB ALA 43 lone 1 73 - 1 - QB GLN 59 - QB ALA 43 lone 1 83 - 1 - QB GLN 59 - QB ALA 343 lone 1 83 - 1 - HG3 PRO 98 - QB ALA 343 lone 1 63 - 2 - HG3 PRO 98 - QB ALA 43 lone 1 63 - 1 - Peak 1629 from c13no.peaks (2.75, 1.61, 18.28 ppm; 3.54 A): 4 out of 12 assignments used, quality = 0.94: HA ARG 44 + QB ALA 43 OK 64 93 - 69 - 4.5=47, 2.9/1655=12, 695/2.9=4, ~121=4...(14) HB3 TRP 72 + QB ALA 343 OK 46 90 - 50 - 3.0/1632=15, 1.8/1630=10, 3.8/223=7, 2633=7...(12) HA ARG 44 + QB ALA 343 OK 45 93 - 49 - 2.9/1655=6, 1845/3.6=5, 695/2.9=4, 1153/6.3=4...(24) HB3 TRP 72 + QB ALA 43 OK 45 90 - 50 - 3.0/1632=15, 1.8/1630=9, 3.8/223=7, 2633=7...(12) QB PRO 40 - QB ALA 43 OK 28 97 - 29 - 2.2/1631=11, ~740=4, 695/2.9=3, 2.2/1628=3...(7) QB PRO 40 - QB ALA 343 OK 25 97 - 26 - 2.2/1631=9, ~740=3, 695/2.9=2, 2.2/1628=2...(9) HG2 GLN 64 - QB ALA 43 lone 6 81 - 7 - HG2 GLN 64 - QB ALA 343 lone 6 81 - 7 - HD3 ARG 78 - QB ALA 343 lone 2 71 - 3 - HD3 ARG 78 - QB ALA 43 lone 2 71 - 3 - HB3 ASP 120 - QB ALA 343 lone 2 63 - 2 - HB3 ASP 120 - QB ALA 43 lone 1 63 - 2 - Peak 1630 from c13no.peaks (3.29, 1.61, 18.28 ppm; 4.13 A): 4 out of 8 assignments used, quality = 0.70: HB2 TRP 72 + QB ALA 343 OK 36 65 - 55 - 3.0/1632=19, 3.8/223=10, 1.8/2633=9, ~693=6...(12) HB2 TRP 72 + QB ALA 43 OK 36 65 - 54 - 3.0/1632=19, 3.8/223=9, 1.8/2633=9, 2635=6...(13) HB2 PHE 47 + QB ALA 343 OK 15 81 - 18 - 1810/4.4=4, 7.1/1653=3, 4.0/678=2, 6.3/1627=2...(7) HB2 PHE 47 + QB ALA 43 OK 14 81 - 18 - 1810/4.5=4, 7.1/1653=3, 6.3/1627=2, 4.0/678=2...(7) HD2 ARG 108 - QB ALA 343 lone 2 76 - 2 - HD2 ARG 108 - QB ALA 43 lone 2 76 - 2 - QD ARG 123 - QB ALA 343 lone 1 63 - 2 - QD ARG 123 - QB ALA 43 lone 1 63 - 2 - Peak 1631 from c13no.peaks (4.71, 1.61, 18.28 ppm; 3.42 A): 4 out of 4 assignments used, quality = 0.49: HA PRO 40 + QB ALA 43 OK 19 96 - 20 - 740/2.9=7, 2.2/1629=3, ~695=2, 51/223=2...(9) HA PRO 40 + QB ALA 343 OK 16 96 - 16 - 740/2.9=5, 2.2/1629=3, 51/223=2, 51/223=2...(6) HA HIS 51 + QB ALA 343 OK 13 85 - 16 - 740/2.9=4, 3.6/792=2, 3.0/2046=2, 3.0/787=1 HA HIS 51 + QB ALA 43 OK 13 85 - 15 - 740/2.9=4, 3.6/792=2, 3.0/2046=1, 3.0/787=1 Peak 1632 from c13no.peaks (4.90, 1.61, 18.28 ppm; 3.24 A): 2 out of 2 assignments used, quality = 0.50: HA TRP 72 + QB ALA 343 OK 30 93 - 32 - 693/2.9=6, 3.0/1630=6, 4.5/223=5, 3.0/1652=5...(9) HA TRP 72 + QB ALA 43 OK 29 93 - 31 - 693/2.9=6, 3.0/1630=6, 4.5/223=5, 3.0/1652=5...(9) Peak 1633 from c13no.peaks (0.97, 1.61, 18.28 ppm; 3.91 A): 6 out of 8 assignments used, quality = 0.70: QD2 LEU 68 + QB ALA 343 OK 28 100 - 28 - 2.1/1528=5, 2504=5, 1582/2.1=4, 2532/8.5=2...(8) QD2 LEU 68 + QB ALA 43 OK 27 100 - 27 - 2.1/1528=5, 2504=5, 1582/2.1=4, 2532/8.3=2...(7) HG LEU 65 + QB ALA 43 OK 16 99 - 16 - 3.0/1627=3, 1582/2.1=2, 786/6.2=2, 2375/5.8=2...(6) HG LEU 65 + QB ALA 343 OK 15 99 - 15 - 3.0/1627=3, 1582/2.1=2, 786/6.3=2, 2375/6.0=2 ?HB3 LEU 73 + QB ALA 343 OK 11 100 - 11 - 1582/2.1=2, 1895/6.0=1, 208/125=1 ?HB3 LEU 73 + QB ALA 43 OK 11 100 - 11 - 1582/2.1=2, 1895/5.8=1, 208/125=1, 208/125=1 QG2 VAL 119 - QB ALA 343 lone 7 95 - 8 - 1582/2.1=1 QG2 VAL 119 - QB ALA 43 lone 7 95 - 7 - 1582/2.1=1 Peak 1634 from c13no.peaks (1.77, 1.77, 15.66 ppm; diagonal): 1 out of 1 assignment used, quality = 1.00: * QE MET 83 + QE MET 83 OK 100 100 - 100 Peak 1635 from c13no.peaks (0.28, 1.77, 15.66 ppm; 3.11 A): 6 out of 8 assignments used, quality = 0.83: QD1 LEU 73 + QE MET 383 OK 46 100 - 46 - 2.1/2937=12, 1921=4, ~2956=4, ~2949=3...(18) QD1 LEU 73 + QE MET 83 OK 44 100 - 44 - 2.1/2937=12, 1921=4, ~2956=4, ~2949=3...(15) QD2 LEU 62 + QE MET 383 OK 16 99 - 16 - 2955/3.3=1, 2963/4.3=1, 2969/4.3=1 QD2 LEU 62 + QE MET 83 OK 14 99 - 14 - 2963/4.2=1, 2955/3.3=1, 2969/4.2=1 HB3 ARG 44 + QE MET 383 OK 11 92 - 12 - 3.9/1637=1 HB3 ARG 44 + QE MET 83 OK 10 92 - 11 - ?HB3 LEU 73 - QE MET 383 lone 0 39 - 1 - ?HB3 LEU 73 - QE MET 83 lone 0 39 - 0 - Peak 1636 from c13no.peaks (0.74, 1.77, 15.66 ppm; 2.57 A): 4 out of 12 assignments used, quality = 0.60: QD1 LEU 84 + QE MET 383 OK 28 100 - 28 - 2994=4, 3002/3.3=3, 3004/4.3=2, 4.0/1639=2...(13) QD1 LEU 84 + QE MET 83 OK 25 100 - 25 - 2994=3, 3002/3.3=3, 3004/4.2=2, 4.0/1639=2...(11) QD1 LEU 87 + QE MET 383 OK 14 100 - 14 - 3117=1, 3133/2937=1, 3097/6.1=1 QD1 LEU 87 + QE MET 83 OK 13 100 - 14 - 3117=1, 3133/2937=1, 3097/5.9=1 ?HB3 LEU 73 - QE MET 383 lone 7 95 - 7 - ?HB3 LEU 73 - QE MET 83 lone 6 95 - 7 - QD2 LEU 45 - QE MET 383 lone 5 97 - 5 - QD2 LEU 45 - QE MET 83 lone 5 97 - 5 - QD1 LEU 65 - QE MET 383 lone 4 95 - 4 - QD2 LEU 89 - QE MET 383 lone 4 100 - 4 - QD1 LEU 65 - QE MET 83 lone 4 95 - 4 - QD2 LEU 89 - QE MET 83 lone 3 100 - 3 - Peak 1637 from c13no.peaks (2.60, 1.77, 15.66 ppm; 3.43 A): 2 out of 10 assignments used, quality = 1.00: HG2 MET 83 + QE MET 83 OK 100 100 - 100 - 3.3=100 HG2 MET 83 + QE MET 383 OK 65 100 - 65 - 2944/3.3=8, 4.1/1640=8, 2943/4.3=7, 2945/4.3=6...(26) HD3 ARG 44 - QE MET 383 OK 14 98 - 14 - 1820/4.3=2, 1.8/1641=2, 3.9/1635=2, 2950/3.3=1 HD3 ARG 44 - QE MET 83 OK 13 98 - 13 - 1820/4.2=2, 1.8/1641=2, 3.9/1635=2, 2950/3.3=1 HB2 CYS 69 - QE MET 383 lone 7 100 - 7 - HB2 PRO 97 - QE MET 383 lone 7 89 - 8 - HB2 CYS 69 - QE MET 83 lone 6 100 - 6 - HB2 PRO 97 - QE MET 83 lone 6 89 - 7 - HB3 PHE 50 - QE MET 383 lone 3 92 - 3 - HB3 PHE 50 - QE MET 83 lone 3 92 - 3 - Peak 1638 from c13no.peaks (2.18, 1.77, 15.66 ppm; 2.95 A): 0 out of 10 assignments used, low quality = 0.27: HB VAL 77 - QE MET 383 OK 15 99 - 15 - 2775=3, 4.5/1647=2, 1069/6.1=2, 3.0/1644=1...(6) HB VAL 77 - QE MET 83 OK 14 99 - 14 - 2775=3, 4.5/1647=2, 3.0/1644=1, 1069/6.2=1 HB2 LEU 68 - QE MET 383 lone 3 81 - 4 - 1.8/1645=2 HB2 LEU 68 - QE MET 83 lone 3 81 - 4 - 1.8/1645=1 HG3 GLU 41 - QE MET 383 lone 2 97 - 2 - HG3 GLU 41 - QE MET 83 lone 2 97 - 2 - HG3 PRO 58 - QE MET 383 lone 2 96 - 2 - HG2 PRO 98 - QE MET 383 lone 1 100 - 1 - HG3 PRO 58 - QE MET 83 lone 1 96 - 1 - HG2 PRO 98 - QE MET 83 lone 1 100 - 1 - Peak 1639 from c13no.peaks (3.78, 1.77, 15.66 ppm; 3.00 A): 4 out of 22 assignments used, quality = 0.70: HA LEU 84 + QE MET 383 OK 29 87 - 33 - 3.0/1647=5, 4.0/1636=4, 5.4/1640=3, 3.6/1646=2...(13) HA LEU 84 + QE MET 83 OK 27 87 - 31 - 7.6=6, 3.0/1647=5, 4.0/1636=4, 5.4/1640=3...(11) HA LYS 80 + QE MET 383 OK 24 98 - 25 - 3.6/1649=6, 2.9/1650=5, 8.9/1645=2, 2903/6.1=2...(9) HA LYS 80 + QE MET 83 OK 22 98 - 23 - 3.6/1649=5, 2.9/1650=5, 8.9/1645=2, 2903/6.2=2...(9) HA LEU 62 - QE MET 383 lone 7 100 - 7 - 4.0/1635=2 HA LEU 62 - QE MET 83 lone 7 100 - 7 - 4.0/1635=2 HA LEU 45 - QE MET 383 lone 5 87 - 6 - HA LEU 45 - QE MET 83 lone 5 87 - 6 - HA GLU 113 - QE MET 383 lone 2 89 - 2 - HA GLU 113 - QE MET 83 lone 2 89 - 2 - HA ARG 66 - QE MET 383 lone 2 85 - 2 - HA ARG 66 - QE MET 83 lone 2 85 - 2 - HA2 GLY 94 - QE MET 383 lone 1 99 - 1 - HA2 GLY 94 - QE MET 83 lone 1 99 - 1 - HD3 PRO 112 - QE MET 383 lone 1 71 - 1 - HD3 PRO 112 - QE MET 83 lone 1 71 - 1 - HA3 GLY 94 - QE MET 383 lone 1 73 - 1 - HA3 GLY 94 - QE MET 83 lone 1 73 - 1 - HA LEU 93 - QE MET 383 lone 1 60 - 1 - HA VAL 104 - QE MET 383 lone 1 90 - 1 - HA LEU 93 - QE MET 83 lone 1 60 - 1 - HA VAL 104 - QE MET 83 lone 1 90 - 1 - Peak 1640 from c13no.peaks (3.66, 1.77, 15.66 ppm; 3.56 A): 4 out of 4 assignments used, quality = 0.93: HA MET 83 + QE MET 383 OK 70 100 - 70 - 2.9/1648=10, 2976=8, 2971/3.3=8, 692/3.3=8...(28) HA MET 83 + QE MET 83 OK 63 100 - 63 - 5.3=30, 2.9/1648=9, 311/3.3=8, 2971/3.3=8...(15) HD2 PRO 109 + QE MET 383 OK 19 100 - 19 - 692/3.3=2, 691/3.3=2, 3669=2, 312/4.3=2...(8) HD2 PRO 109 + QE MET 83 OK 18 100 - 18 - 692/3.3=2, 3669=2, 691/3.3=2, 312/4.2=2...(6) Peak 1641 from c13no.peaks (3.21, 1.77, 15.66 ppm; 3.98 A): 6 out of 12 assignments used, quality = 0.66: HA LEU 73 + QE MET 383 OK 22 60 - 37 - 4.0/2937=12, 4.0/1635=9, 3.0/1636=3, 1066/6.1=2...(11) HA LEU 73 + QE MET 83 OK 21 60 - 35 - 4.0/2937=12, 4.0/1635=9, 3.0/1636=2, 1066/6.2=2...(11) QD ARG 74 + QE MET 383 OK 15 97 - 16 - 7.5/2937=4, 7.1/1643=3, 7.5/1635=2, 1066/6.1=1 QD ARG 74 + QE MET 83 OK 14 97 - 15 - 7.5/2937=4, 7.1/1643=2, 7.5/1635=2, 1066/6.2=1 HD3 PRO 75 + QE MET 383 OK 12 63 - 20 - 3.6/1643=9, 7.9/2937=3, 7.9/1635=2, 4.8/996=1 HD3 PRO 75 + QE MET 83 OK 12 63 - 19 - 3.6/1643=8, 7.9/2937=3, 7.9/1635=2, 4.8/996=1 HD2 ARG 44 - QE MET 383 poor 9 76 - 12 - 1.8/1637=3, 3.9/1635=2, ~2950=1, 1804/3.3=1 HD2 ARG 44 - QE MET 83 poor 9 76 - 11 - 1.8/1637=3, 3.9/1635=2, ~2950=1 QD ARG 124 - QE MET 383 lone 8 92 - 9 - 4.4/1643=3, 5.7/1648=2 QD ARG 124 - QE MET 83 lone 8 92 - 9 - 4.4/1643=3, 5.7/1648=2 HD2 ARG 70 - QE MET 383 lone 7 78 - 10 - 3.0/1645=2 HD2 ARG 70 - QE MET 83 lone 7 78 - 9 - 3.0/1645=2 Peak 1642 from c13no.peaks (3.05, 1.77, 15.66 ppm; 3.91 A): 2 out of 8 assignments used, quality = 0.51: HD2 ARG 78 + QE MET 383 OK 30 92 - 33 - 3.5/1645=9, 2804=3, 3.0/2791=3, 1.8/2797=3...(9) HD2 ARG 78 + QE MET 83 OK 29 92 - 32 - 3.5/1645=8, 2804=3, 3.0/2791=3, 1.8/2797=3...(9) HD3 ARG 66 - QE MET 383 lone 3 97 - 3 - HD3 ARG 66 - QE MET 83 lone 3 97 - 3 - HB3 PHE 47 - QE MET 383 lone 3 95 - 3 - HB3 PHE 92 - QE MET 383 lone 3 100 - 3 - HB3 PHE 47 - QE MET 83 lone 3 95 - 3 - HB3 PHE 92 - QE MET 83 lone 2 100 - 2 - Peak 1643 from c13no.peaks (4.36, 1.77, 15.66 ppm; 3.63 A): 0 out of 8 assignments used, low quality = 0.31: HA PRO 75 - QE MET 383 OK 17 99 - 18 - 8.7/1638=2, 8.6/2937=2, 3.6/1641=2, 2714/6.1=2...(6) HA PRO 75 - QE MET 83 OK 16 99 - 16 - 8.6/2937=2, 8.7/1638=2, 2714/5.9=2, 3.6/1641=2...(6) HA ARG 124 - QE MET 383 lone 8 97 - 8 - 3.6/1648=3, 4.4/1641=1 HA ARG 124 - QE MET 83 lone 7 97 - 7 - 3.6/1648=3 HA GLN 107 - QE MET 383 lone 3 63 - 5 - HA GLN 107 - QE MET 83 lone 3 63 - 4 - HA ARG 123 - QE MET 383 lone 2 60 - 3 - HA ARG 123 - QE MET 83 lone 2 60 - 3 - Peak 1644 from c13no.peaks (4.45, 1.77, 15.66 ppm; 4.39 A): 8 out of 16 assignments used, quality = 0.92: HA SER 79 + QE MET 383 OK 39 100 - 39 - 3.6/1650=12, 7.0/1649=6, 6.0/1645=5, 5.4/1639=4...(12) HA SER 79 + QE MET 83 OK 37 100 - 37 - 3.6/1650=11, 7.0/1649=5, 6.0/1645=5, 5.4/1639=4...(12) HB2 SER 79 + QE MET 383 OK 30 100 - 30 - 4.5/1650=10, 8.0/1649=4, 6.7/1645=4, 4.0/1034=3...(10) HB2 SER 79 + QE MET 83 OK 29 100 - 29 - 4.5/1650=9, 8.0/1649=4, 6.7/1645=4, 4.0/1034=2...(10) HA VAL 77 + QE MET 383 OK 28 76 - 37 - 3.0/1638=14, 3.6/1647=6, 6.3/1645=4, 7.8/1642=4...(11) HA VAL 77 + QE MET 83 OK 26 76 - 35 - 3.0/1638=13, 3.6/1647=5, 6.3/1645=4, 7.8/1642=3...(11) HA PRO 109 + QE MET 383 OK 13 93 - 14 - 3.6/1640=4, 2.3/3690=2, 6.3/1645=1, 474/5.4=1 HA PRO 109 + QE MET 83 OK 12 93 - 13 - 3.6/1640=4, 2.3/3690=2, 6.3/1645=1, 474/5.3=1 HA PRO 126 - QE MET 383 lone 5 97 - 5 - 5.9/1648=2, 7.6/1643=1 HA GLU 41 - QE MET 383 lone 5 87 - 5 - 4.0/1638=2 HA PRO 126 - QE MET 83 lone 5 97 - 5 - 5.9/1648=2, 7.6/1643=1 HA GLU 41 - QE MET 83 lone 5 87 - 5 - 4.0/1638=2 HA PHE 47 - QE MET 383 lone 4 85 - 5 - 3.0/1642=1 HA PHE 47 - QE MET 83 lone 4 85 - 5 - 3.0/1642=1 HA2 GLY 57 - QE MET 383 lone 1 71 - 2 - HA2 GLY 57 - QE MET 83 lone 1 71 - 2 - Peak 1645 from c13no.peaks (1.53, 1.77, 15.66 ppm; 2.84 A): 2 out of 16 assignments used, quality = 0.47: HB3 ARG 78 + QE MET 383 OK 28 100 - 28 - 3.5/1642=5, 2946/3.3=2, 2953/3.3=2, 4.0/1647=2...(12) HB3 ARG 78 + QE MET 83 OK 26 100 - 27 - 3.5/1642=5, 2946/3.3=2, 2953/3.3=2, 4.0/1647=2...(11) QG ARG 108 - QE MET 383 lone 8 100 - 8 - 4.4/1640=1, 1285=1 QG ARG 108 - QE MET 83 lone 8 100 - 8 - 4.4/1640=1, 1285=1 HG3 ARG 70 - QE MET 383 lone 6 100 - 6 - HG3 ARG 70 - QE MET 83 lone 5 100 - 5 - HB3 LEU 68 - QE MET 383 lone 5 89 - 5 - 1.8/1638=2 HB3 LEU 68 - QE MET 83 lone 4 89 - 5 - 1.8/1638=2 QB ALA 63 - QE MET 383 lone 4 89 - 4 - QB ALA 63 - QE MET 83 lone 4 89 - 4 - QB ALA 117 - QE MET 383 lone 3 97 - 3 - QB ALA 117 - QE MET 83 lone 3 97 - 3 - HB2 LEU 96 - QE MET 383 lone 2 96 - 2 - HB2 LEU 96 - QE MET 83 lone 2 96 - 2 - ?HB3 LEU 73 - QE MET 383 lone 0 58 - 0 - ?HB3 LEU 73 - QE MET 83 lone 0 58 - 0 - Peak 1646 from c13no.peaks (7.86, 1.77, 15.66 ppm; 4.61 A): 4 out of 10 assignments used, quality = 0.96: H GLU 85 + QE MET 383 OK 61 99 - 62 - 3.6/1639=8, 4.6/1647=8, 5.1/1636=7, 355/6.1=7...(19) H GLU 85 + QE MET 83 OK 57 99 - 58 - 8.4=16, 355/5.9=8, 3.6/1639=8, 5.1/1636=6...(12) H GLN 82 + QE MET 83 OK 54 92 - 59 - 7.9=20, 4.6/1649=11, 4.6/1648=10, 1061/4.2=7...(12) H GLN 82 + QE MET 383 OK 53 92 - 58 - 4.6/1649=12, 4.6/1648=11, 6.3/1640=7, 338/6.1=7...(18) H ALA 43 - QE MET 383 OK 11 99 - 11 - 7.0/1635=1 H ALA 43 - QE MET 83 OK 10 99 - 10 - 7.0/1635=1 H ALA 42 - QE MET 383 lone 8 97 - 8 - 4.9/1638=1 H ALA 42 - QE MET 83 lone 7 97 - 7 - 4.9/1638=1 HE21 GLN 71 - QE MET 383 lone 7 100 - 7 - HE21 GLN 71 - QE MET 83 lone 6 100 - 6 - Peak 1647 from c13no.peaks (8.04, 1.77, 15.66 ppm; 3.59 A): 4 out of 10 assignments used, quality = 0.94: H LEU 84 + QE MET 383 OK 62 100 - 62 - 3.6/1640=10, 4.6/1648=7, 3.0/1639=7, 1079=6...(21) H LEU 84 + QE MET 83 OK 59 100 - 59 - 5.9=22, 3.6/1640=9, 3.0/1639=6, 4.6/1648=6...(13) H ARG 78 + QE MET 383 OK 38 87 - 44 - 4.5/1638=7, 4.0/1645=6, 1022/3.3=5, 6.1/1642=4...(17) H ARG 78 + QE MET 83 OK 36 87 - 42 - 4.5/1638=6, 4.0/1645=6, 1022/3.3=5, 6.1/1642=4...(16) H ARG 108 - QE MET 383 poor 7 63 - 12 - 4.8/1640=2, 4.3/1645=2, 3.6/1643=1 H ARG 108 - QE MET 83 poor 7 63 - 11 - 4.8/1640=2, 4.3/1645=2, 3.6/1643=1 H CYS 49 - QE MET 383 lone 7 89 - 8 - H CYS 49 - QE MET 83 lone 6 89 - 7 - H GLY 106 - QE MET 383 lone 3 78 - 4 - H GLY 106 - QE MET 83 lone 3 78 - 3 - Peak 1648 from c13no.peaks (8.26, 1.77, 15.66 ppm; 3.79 A): 4 out of 4 assignments used, quality = 0.91: H MET 83 + QE MET 383 OK 67 93 - 72 - 2.9/1640=13, 1068/3.3=11, 2981/3.3=8, 2986/4.3=6...(28) H MET 83 + QE MET 83 OK 59 93 - 64 - 6.2=23, 2.9/1640=11, 1068/3.3=9, 2981/3.3=9...(16) H GLU 125 + QE MET 383 OK 20 99 - 20 - 3.6/1643=3, 2981/3.3=3, 2984/3.3=2, 2986/4.3=2...(7) H GLU 125 + QE MET 83 OK 19 99 - 18 - 3.6/1643=3, 2981/3.3=2, 2984/3.3=2, 2986/4.2=2...(7) Peak 1649 from c13no.peaks (8.71, 1.77, 15.66 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.74: H GLU 81 + QE MET 383 OK 52 100 - 52 - 4.7/1650=11, 350/6.1=9, 3.6/1639=7, 7.6/1648=5...(16) H GLU 81 + QE MET 83 OK 46 100 - 47 - 4.7/1650=11, 350/6.2=8, 3.6/1639=7, 339/7.9=5...(15) Peak 1650 from c13no.peaks (9.11, 1.77, 15.66 ppm; 5.07 A): 2 out of 2 assignments used, quality = 0.58: H LYS 80 + QE MET 383 OK 36 81 - 45 - 4.7/1649=14, 2.9/1639=8, 3.6/1644=6, 7.7/1645=4...(13) H LYS 80 + QE MET 83 OK 34 81 - 43 - 4.7/1649=13, 2.9/1639=8, 3.6/1644=5, 7.7/1645=4...(13) Peak 1651 from c13no.peaks (7.19, 1.61, 18.28 ppm; 3.78 A): 6 out of 6 assignments used, quality = 0.89: HD1 TRP 72 + QB ALA 343 OK 57 98 - 58 - 223=15, 4.5/1632=11, 54/3.6=9, 3.8/1630=7...(17) HD1 TRP 72 + QB ALA 43 OK 56 98 - 57 - 223=14, 4.5/1632=11, 54/3.5=9, 3.8/1630=7...(17) H LEU 86 + QB ALA 343 OK 15 100 - 15 - 4.5/1653=2, 647/3.6=2, 360/2.9=2, 4.0/1628=1...(6) H LEU 86 + QB ALA 43 OK 15 100 - 15 - 4.5/1653=2, 647/3.5=2, 360/2.9=2, 4.0/1628=1...(6) HZ PHE 47 + QB ALA 343 OK 12 99 - 13 - 2.2/1652=3, 1842/4.4=2, 647/3.6=2, 5.8/1630=2 HZ PHE 47 + QB ALA 43 OK 12 99 - 12 - 2.2/1652=2, 1842/4.5=2, 647/3.5=2, 5.8/1630=2 Peak 1652 from c13no.peaks (7.35, 1.61, 18.28 ppm; 3.80 A): 6 out of 10 assignments used, quality = 0.89: H TRP 72 + QB ALA 343 OK 42 98 - 42 - 3.0/1632=17, 3.9/1630=7, ~693=5, 3.9/2633=5...(10) H TRP 72 + QB ALA 43 OK 41 98 - 42 - 3.0/1632=17, 3.9/1630=7, ~693=5, 3.9/2633=5...(9) HZ2 TRP 72 + QB ALA 343 OK 34 97 - 35 - 5.0/223=6, 199/6.3=5, 5.0/125=4, 2.8/258=4...(12) HZ2 TRP 72 + QB ALA 43 OK 34 97 - 35 - 5.0/1651=5, 199/6.2=5, 2.8/258=4, 5.0/125=4...(12) QE PHE 47 + QB ALA 343 OK 14 93 - 16 - 2.2/1651=3, 4.4/1630=3, 1843/4.4=2, 9.0/1653=1 QE PHE 47 + QB ALA 43 OK 14 93 - 15 - 2.2/1651=2, 4.4/1630=2, 1843/4.5=2, 9.0/1653=1...(6) H ILE 100 - QB ALA 343 lone 3 99 - 3 - H ILE 100 - QB ALA 43 lone 3 99 - 3 - H ARG 103 - QB ALA 343 lone 3 100 - 3 - H ARG 103 - QB ALA 43 lone 3 100 - 2 - Peak 1653 from c13no.peaks (7.57, 1.61, 18.28 ppm; 4.49 A): 4 out of 4 assignments used, quality = 0.72: H ARG 46 + QB ALA 43 OK 38 65 - 58 - 8.3=16, 127/3.5=8, 125/5.8=7, 1576/2.1=6...(18) H ARG 46 + QB ALA 343 OK 37 65 - 57 - 127/3.6=8, 1576/2.1=7, 125/6.1=6, 663/4.4=5...(27) H LEU 87 + QB ALA 43 OK 16 100 - 16 - 4.5/1651=2, 1103/5.8=1, 125/5.8=1, ~129=1 H LEU 87 + QB ALA 343 OK 16 100 - 16 - 4.5/1651=2, 1103/6.0=1, 125/6.1=1, ~129=1...(6) Peak 1654 from c13no.peaks (7.86, 1.61, 18.28 ppm; 2.92 A): 1 out of 10 assignments used, quality = 0.99: H ALA 43 + QB ALA 43 OK 99 99 - 99 - 2.9=99 H ALA 42 - QB ALA 43 OK 39 97 - 40 - 5.8=13, 700/4.6=8, 580/2.1=4, 579/3.5=4...(13) H ALA 43 - QB ALA 343 OK 28 99 - 29 - 697=6, 121/3.6=4, 699/2.1=3, 2.9/37=3...(10) H ALA 42 - QB ALA 343 OK 18 97 - 19 - 579/3.6=3, 580/2.1=2, 3.0/37=2, 4.7/697=2...(7) HE21 GLN 71 - QB ALA 343 lone 7 100 - 7 - 8.6/1632=2, 3.9/1628=2 HE21 GLN 71 - QB ALA 43 lone 7 100 - 7 - 8.6/1632=2, 3.9/1628=2 H GLU 85 - QB ALA 343 lone 5 99 - 5 - H GLU 85 - QB ALA 43 lone 5 99 - 5 - H GLN 82 - QB ALA 343 lone 5 92 - 5 - 1055/4.4=2 H GLN 82 - QB ALA 43 lone 4 92 - 5 - 1055/4.5=1 Peak 1655 from c13no.peaks (8.44, 1.61, 18.28 ppm; 3.53 A): 2 out of 6 assignments used, quality = 0.98: H ARG 44 + QB ALA 43 OK 97 97 - 99 - 3.5=99, 121/2.9=11, 2.9/1629=7, 124/5.8=4...(17) H ARG 44 + QB ALA 343 OK 51 97 - 53 - 722=8, 121/2.9=7, 2.9/1629=5, 1845/4.4=4...(24) H GLU 54 - QB ALA 343 OK 19 100 - 19 - 716=3, 121/2.9=3, 134/2.1=1, 1845/4.4=1 H GLU 54 - QB ALA 43 OK 19 100 - 19 - 716=3, 121/2.9=3, 134/2.1=1, 1845/4.5=1 H GLU 53 - QB ALA 343 OK 17 95 - 18 - 121/2.9=2, 4.0/2059=1, 6.9/1631=1, 4.6/792=1...(6) H GLU 53 - QB ALA 43 OK 17 95 - 17 - 121/2.9=2, 4.0/2059=1, 6.9/1631=1, 4.6/792=1...(6) Peak 1656 from c13no.peaks (6.91, 1.25, 18.25 ppm; 3.59 A): 6 out of 12 assignments used, quality = 0.95: HE22 GLN 59 + QB ALA 116 OK 50 100 - 50 - 856=10, 1.7/850=8, 3.5/1622=7, 965/2.9=3...(19) HE22 GLN 59 + QB ALA 416 OK 47 100 - 48 - 856=10, 1.7/850=8, 3.5/1622=7, 965/2.9=3...(19) QD PHE 92 + QB ALA 116 OK 39 100 - 39 - 2.2/1657=10, 3.8/176=5, 1687/4.6=5, ~964=4...(10) QD PHE 92 + QB ALA 416 OK 38 100 - 39 - 2.2/1657=10, 3.8/176=5, 1687/4.7=5, ~964=4...(9) HZ PHE 92 + QB ALA 116 OK 28 76 - 38 - 2.2/1657=10, 176=7, ~964=4, 117/2.1=4...(11) HZ PHE 92 + QB ALA 416 OK 27 76 - 36 - 2.2/1657=10, 176=7, ~964=4, 117/2.1=4...(9) H LEU 96 - QB ALA 116 lone 5 83 - 7 - 1687/4.6=1 H LEU 96 - QB ALA 416 lone 5 83 - 7 - 1687/4.7=1 HE22 GLN 107 - QB ALA 116 lone 5 92 - 5 - 2.3/1622=1 HE22 GLN 107 - QB ALA 416 lone 5 92 - 5 - 2.3/1622=1 H PHE 50 - QB ALA 116 lone 3 83 - 3 - H PHE 50 - QB ALA 416 lone 3 83 - 3 - Peak 1657 from c13no.peaks (7.03, 1.25, 18.25 ppm; 4.23 A): 2 out of 6 assignments used, quality = 0.67: QE PHE 92 + QB ALA 116 OK 43 78 - 55 - 2.2/176=9, 162=8, 3893/2.1=7, 2.2/1656=6...(18) QE PHE 92 + QB ALA 416 OK 42 78 - 54 - 2.2/176=9, 162=8, 3893/2.1=7, 2.2/1656=6...(16) HD2 HIS 51 - QB ALA 116 lone 8 97 - 8 - 67/4.3=2, 3893/2.1=1 HD2 HIS 51 - QB ALA 416 lone 7 97 - 8 - 67/5.0=2, 3893/2.1=1 QD PHE 50 - QB ALA 116 lone 7 100 - 7 - 3893/2.1=1 QD PHE 50 - QB ALA 416 lone 7 100 - 7 - 3893/2.1=1 Peak 1658 from c13no.peaks (7.63, 1.25, 18.25 ppm; 4.17 A): 5 out of 14 assignments used, quality = 0.90: HE21 GLN 59 + QB ALA 116 OK 58 99 - 59 - 850=12, 1.7/856=10, 3.5/1622=9, 3.5/2206=4...(21) HE21 GLN 59 + QB ALA 416 OK 55 99 - 56 - 850=11, 1.7/856=10, 3.5/1622=9, 3.5/2206=4...(21) H GLY 57 + QB ALA 416 OK 26 97 - 26 - 6.0/1625=6, 4.8/1623=4, 7.2/2132=3, 2.9/1624=3...(7) H GLY 57 + QB ALA 116 OK 25 97 - 26 - 6.0/1625=6, 4.8/1623=4, 7.2/2132=3, 2.9/1624=3...(7) HE21 GLN 101 + QB ALA 416 OK 10 100 - 10 - 1199/4.7=2, 481/2.9=1 HE21 GLN 101 - QB ALA 116 lone 10 100 - 10 - 1199/4.6=2, 481/2.9=1 H LEU 122 - QB ALA 116 lone 6 85 - 7 - 1328/8.9=2, 593/5.9=2 H ALA 95 - QB ALA 416 lone 5 96 - 5 - H ALA 95 - QB ALA 116 lone 5 96 - 5 - H LEU 122 - QB ALA 416 lone 3 85 - 4 - 593/6.0=2 HE21 GLN 64 - QB ALA 116 lone 3 68 - 4 - 6.8/1661=1 HE21 GLN 64 - QB ALA 416 lone 3 68 - 4 - 6.8/1661=1 H PHE 47 - QB ALA 116 lone 1 73 - 2 - H PHE 47 - QB ALA 416 lone 1 73 - 1 - Peak 1659 from c13no.peaks (7.77, 1.25, 18.25 ppm; 3.16 A): 4 out of 10 assignments used, quality = 0.88: H ALA 117 + QB ALA 116 OK 73 95 - 78 - 3.7=65, 1296/4.7=8, 533/2.9=7, 2.9/2075=6...(12) H ALA 117 + QB ALA 416 OK 39 95 - 42 - 1294=14, 533/2.9=5, 576/2.1=4, 1296/4.7=3...(12) H ALA 61 + QB ALA 116 OK 13 90 - 14 - 4.6/1661=2, 3.6/1624=2, 7.2/1619=2, 7.2/1618=1...(7) H ALA 61 + QB ALA 416 OK 13 90 - 14 - 4.6/1661=2, 7.2/1619=2, 3.6/1624=2, 7.2/1618=1...(7) H GLU 90 - QB ALA 416 lone 6 68 - 8 - 631/2.9=1, 4.6/1660=1 H GLU 90 - QB ALA 116 lone 6 68 - 8 - 4.6/1660=2, 631/2.9=1 H GLY 94 - QB ALA 116 lone 5 100 - 5 - 4.6/1661=1 H GLY 94 - QB ALA 416 lone 5 100 - 5 - 4.6/1661=1 H VAL 77 - QB ALA 416 lone 1 99 - 1 - H VAL 77 - QB ALA 116 lone 1 99 - 1 - Peak 1660 from c13no.peaks (7.91, 1.25, 18.25 ppm; 3.87 A): 3 out of 4 assignments used, quality = 0.59: H VAL 119 + QB ALA 116 OK 38 100 - 38 - 8.9=8, 531/5.9=7, 584/2.1=5, 8.0/1294=3...(13) H VAL 119 + QB ALA 416 OK 25 100 - 25 - 584/2.1=5, 531/6.0=5, 585/6.8=2, 1311/8.0=2...(9) H GLN 91 + QB ALA 116 OK 11 96 - 11 - 8.6/1657=2, 6.5/1656=2 H GLN 91 - QB ALA 416 poor 10 96 - 10 - 8.6/1657=2, 6.5/1656=2, 1152/6.8=1 Peak 1661 from c13no.peaks (8.12, 1.25, 18.25 ppm; 4.82 A): 6 out of 8 assignments used, quality = 0.84: H LEU 62 + QB ALA 416 OK 41 100 - 41 - 4.4/1619=15, 4.4/1618=11, 4.6/1659=3, 884/4.7=2...(10) H LEU 62 + QB ALA 116 OK 40 100 - 41 - 4.4/1619=14, 4.4/1618=10, 4.6/1659=3, 884/4.6=2...(10) H LEU 93 + QB ALA 116 OK 20 85 - 24 - 6.5/1657=6, 4.5/1656=5, 8.2/176=2, 3923/7.5=2...(7) H LEU 93 + QB ALA 416 OK 20 85 - 23 - 6.5/1657=6, 4.5/1656=5, 8.2/176=2, 3923/7.8=2...(7) H GLN 64 + QB ALA 116 OK 17 93 - 19 - 7.5/1619=5, 7.5/1618=4, 392/4.3=2, 180/3.7=2 H GLN 64 + QB ALA 416 OK 17 93 - 18 - 7.5/1619=5, 7.5/1618=4, 180/3.6=2, 392/5.0=2 H LEU 45 - QB ALA 116 lone 5 100 - 5 - H LEU 45 - QB ALA 416 lone 5 100 - 5 - Peak 1662 from c13no.peaks (8.51, 1.25, 18.25 ppm; 2.85 A): 2 out of 12 assignments used, quality = 0.96: H ALA 116 + QB ALA 116 OK 94 100 - 94 - 2.9=92, 4.6/1294=6, 982/4.6=4, 3.6/519=3...(7) H ALA 116 + QB ALA 416 OK 33 100 - 34 - 981=8, 533/3.6=4, 4.6/1294=3, 3.0/519=3...(12) H GLN 59 - QB ALA 116 OK 31 92 - 34 - 840=4, 3.6/1625=4, 4.1/2132=3, 4.1/2138=3...(12) H GLN 59 - QB ALA 416 OK 31 92 - 34 - 840=5, 3.6/1625=4, 4.1/2132=3, 4.1/2138=3...(12) H LEU 89 - QB ALA 416 OK 10 100 - 10 - 533/3.6=2 H LEU 89 - QB ALA 116 lone 10 100 - 10 - 533/3.7=1 H LEU 68 - QB ALA 416 lone 6 99 - 6 - 981=1 H LEU 68 - QB ALA 116 lone 6 99 - 6 - 981=1 H GLN 101 - QB ALA 416 lone 4 99 - 4 - H GLN 101 - QB ALA 116 lone 4 99 - 4 - H GLY 127 - QB ALA 416 lone 1 92 - 1 - H GLY 127 - QB ALA 116 lone 1 92 - 1 - Peak 1663 from c13no.peaks (8.93, 1.25, 18.25 ppm; 4.73 A): 4 out of 6 assignments used, quality = 0.92: H GLU 113 + QB ALA 416 OK 60 100 - 61 - 1271=13, 634/2.9=9, 2.9/3842=8, 564/5.3=7...(22) H GLU 113 + QB ALA 116 OK 59 100 - 59 - 1271=12, 634/2.9=8, 2.9/3842=8, 1270/4.6=6...(21) H GLY 110 + QB ALA 416 OK 31 96 - 33 - 540/5.3=6, 634/2.9=5, 1692/4.7=5, 3861/6.7=3...(10) H GLY 110 + QB ALA 116 OK 31 96 - 32 - 540/5.7=6, 634/2.9=5, 1692/4.6=4, 539/8.1=3...(11) H VAL 88 - QB ALA 416 poor 9 60 - 16 - 367/3.6=2, 4.7/1662=2, 365/2.9=1, 1692/4.7=1...(6) H VAL 88 - QB ALA 116 poor 9 60 - 15 - 367/3.7=2, 4.7/1662=1, 365/2.9=1, 1692/4.6=1 Peak 1664 from c13no.peaks (6.56, 1.89, 19.36 ppm; 3.37 A): 2 out of 2 assignments used, quality = 0.54: QE TYR 52 + QB ALA 61 OK 32 76 - 43 - 2.2/1665=16, 233=10, 871/2.9=7, ~870=3...(8) QE TYR 52 + QB ALA 361 OK 32 76 - 43 - 2.2/1665=16, 233=10, 871/2.9=7, ~870=3...(9) Peak 1665 from c13no.peaks (6.84, 1.89, 19.36 ppm; 3.33 A): 2 out of 2 assignments used, quality = 0.59: QD TYR 52 + QB ALA 61 OK 36 81 - 45 - 2.2/1664=16, 244=12, 870/2.9=5, ~871=5...(11) QD TYR 52 + QB ALA 361 OK 36 81 - 45 - 2.2/1664=16, 244=12, 870/2.9=5, ~871=5...(11) Peak 1666 from c13no.peaks (7.04, 1.89, 19.36 ppm; 3.55 A): 6 out of 6 assignments used, quality = 0.87: QE PHE 92 + QB ALA 361 OK 38 100 - 38 - 187/3.6=7, 158=5, 2.2/144=3, 869/2.9=3...(13) QE PHE 92 + QB ALA 61 OK 37 100 - 38 - 187/3.6=7, 158=5, 2.2/144=3, 869/2.9=3...(13) QD PHE 50 + QB ALA 361 OK 35 78 - 45 - 2.2/1667=14, 277=8, ~2258=6, ~71=6...(11) QD PHE 50 + QB ALA 61 OK 35 78 - 45 - 2.2/1667=14, 277=8, ~2258=6, ~71=6...(11) HD2 HIS 51 + QB ALA 361 OK 11 98 - 11 - 8.1/1665=2, 187/3.6=1, 7.8/1602=1, 869/2.9=1 HD2 HIS 51 + QB ALA 61 OK 11 98 - 11 - 8.1/1665=2, 187/3.6=1, 7.8/1602=1, 869/2.9=1 Peak 1667 from c13no.peaks (7.32, 1.89, 19.36 ppm; 3.46 A): 0 out of 4 assignments used, low quality = 0.41: QE PHE 50 - QB ALA 361 OK 23 68 - 34 - 2258/2.1=9, 266=8, 2.2/277=7, ~869=2...(7) QE PHE 50 - QB ALA 61 OK 23 68 - 34 - 2258/2.1=9, 266=8, 2.2/277=7, ~869=2...(7) H TRP 72 - QB ALA 361 lone 5 63 - 7 - 1705/2112=1, 1705/2112=1, 3.9/1602=1 H TRP 72 - QB ALA 61 lone 5 63 - 7 - 1705/2112=1, 1705/2112=1, 3.9/1602=1 Peak 1668 from c13no.peaks (7.37, 1.89, 19.36 ppm; 3.53 A): 4 out of 14 assignments used, quality = 0.46: H GLU 67 + QB ALA 361 OK 18 93 - 19 - 952=3, 2259/2.1=3, 7.4/1597=2, 3.4/1607=1 H GLU 67 + QB ALA 61 OK 17 93 - 19 - 952=3, 2259/2.1=3, 7.4/1597=2, 3.4/1607=1 QE PHE 47 + QB ALA 361 OK 11 100 - 11 - 92/2.1=2, 313=2 QE PHE 47 + QB ALA 61 OK 10 100 - 10 - 313=2, 92/2.1=2 HZ2 TRP 72 - QB ALA 361 lone 6 98 - 6 - ~2259=1 HZ2 TRP 72 - QB ALA 61 lone 6 98 - 6 - ~2259=1 H TRP 72 - QB ALA 361 lone 4 63 - 6 - 3.9/1602=1 H ILE 100 - QB ALA 361 lone 4 96 - 4 - H TRP 72 - QB ALA 61 lone 3 63 - 6 - 3.9/1602=1 H ARG 103 - QB ALA 361 lone 3 89 - 4 - H ILE 100 - QB ALA 61 lone 3 96 - 4 - H ARG 103 - QB ALA 61 lone 3 89 - 4 - HH2 TRP 72 - QB ALA 361 lone 3 73 - 4 - 2259/2.1=1 HH2 TRP 72 - QB ALA 61 lone 3 73 - 4 - Peak 1669 from c13no.peaks (7.81, 1.89, 19.36 ppm; 3.00 A): 2 out of 10 assignments used, quality = 0.93: H ALA 61 + QB ALA 61 OK 89 89 - 100 - 2.9=100 H ALA 61 + QB ALA 361 OK 42 89 - 47 - 892=10, 177/3.6=5, 873/2.1=4, 3.0/141=4...(20) H GLU 114 - QB ALA 361 poor 8 76 - 11 - 5.4/1608=2, 5.8/1601=1 H GLU 114 - QB ALA 61 poor 8 76 - 10 - 5.4/1608=2 H ARG 123 - QB ALA 361 lone 7 100 - 7 - H ARG 123 - QB ALA 61 lone 6 100 - 6 - H VAL 77 - QB ALA 361 lone 3 71 - 4 - H VAL 77 - QB ALA 61 lone 3 71 - 4 - H LEU 118 - QB ALA 361 lone 2 65 - 4 - H LEU 118 - QB ALA 61 lone 2 65 - 3 - Peak 1670 from c13no.peaks (8.12, 1.89, 19.36 ppm; 3.26 A): 3 out of 8 assignments used, quality = 0.96: H LEU 62 + QB ALA 61 OK 86 100 - 86 - 3.6=76, 177/2.9=10, 4.4/1596=5, 3.8/1600=4...(13) H LEU 62 + QB ALA 361 OK 56 100 - 57 - 882=11, 177/2.9=9, 4.4/1596=5, 2255/2.1=4...(21) H GLN 64 + QB ALA 61 OK 32 100 - 32 - 8.5=6, 911/6.6=3, 173/2.9=3, 2255/2.1=3...(12) H GLN 64 - QB ALA 361 OK 28 100 - 28 - 173/2.9=3, 2255/2.1=3, 911/6.3=2, 6.9/1597=2...(8) H LEU 93 - QB ALA 361 OK 20 98 - 21 - 438/2.9=3, 4.7/1166=2, 1173/6.0=2, 2255/2.1=1...(6) H LEU 93 - QB ALA 61 OK 19 98 - 20 - 438/2.9=2, 4.7/1166=2, 1173/6.0=2, 2255/2.1=1...(6) H LEU 45 - QB ALA 361 OK 13 93 - 14 - 5.0/1597=1, 3.6/1602=1, 4.6/1595=1 H LEU 45 - QB ALA 61 OK 13 93 - 14 - 5.0/1597=1, 3.6/1602=1 Peak 1671 from c13no.peaks (8.59, 1.89, 19.36 ppm; 4.04 A): 6 out of 8 assignments used, quality = 0.93: H GLU 60 + QB ALA 61 OK 70 95 - 74 - 5.6=38, 172/2.9=14, 175/3.6=9, 4.6/1672=6...(18) H GLU 60 + QB ALA 361 OK 56 95 - 59 - 172/2.9=12, 175/3.6=9, 4.6/1669=6, 4.6/1672=5...(23) H GLN 105 + QB ALA 361 OK 15 93 - 16 - 174/2.9=2, 175/3.6=2, 2256/2.1=1, 2251/5.5=1 H CYS 69 + QB ALA 361 OK 15 100 - 15 - 174/2.9=2, 175/3.6=2, 2256/2.1=1, 7.8/1668=1 H GLN 105 + QB ALA 61 OK 14 93 - 15 - 174/2.9=2, 175/3.6=2, 2256/2.1=1, 2251/5.7=1 H CYS 69 + QB ALA 61 OK 14 100 - 14 - 174/2.9=2, 175/3.6=1, 2256/2.1=1, 7.8/1668=1 H GLY 39 - QB ALA 361 lone 9 95 - 9 - 174/2.9=1, 638/5.0=1 H GLY 39 - QB ALA 61 lone 9 95 - 9 - 174/2.9=1, 638/5.0=1 Peak 1672 from c13no.peaks (8.47, 1.89, 19.36 ppm; 4.32 A): 4 out of 8 assignments used, quality = 0.86: H GLN 59 + QB ALA 61 OK 54 83 - 65 - 7.6=19, 3.6/1605=13, 162/2.9=10, 4.6/1671=8...(18) H GLN 59 + QB ALA 361 OK 46 83 - 55 - 3.6/1605=13, 162/2.9=9, 4.6/1671=6, 161/3.6=5...(22) H GLU 53 + QB ALA 361 OK 25 78 - 32 - 4.6/1665=13, 6.6/1664=7, 4.0/1602=6, 8.4/2112=2...(8) H GLU 53 + QB ALA 61 OK 25 78 - 32 - 4.6/1665=13, 6.6/1664=7, 4.0/1602=6, 8.4/2112=2...(8) H GLN 101 - QB ALA 361 lone 3 65 - 5 - H GLN 101 - QB ALA 61 lone 3 65 - 5 - H GLY 127 - QB ALA 361 lone 2 83 - 2 - H GLY 127 - QB ALA 61 lone 2 83 - 2 - Peak 1673 from c13no.peaks (6.92, 0.90, 19.22 ppm; 4.64 A): 4 out of 8 assignments used, quality = 0.95: H LEU 96 + QG2 ILE 400 OK 67 98 - 69 - 4.8/3465=15, 4.8/1609=12, 462/5.7=9, 3487/3.2=7...(24) H LEU 96 + QG2 ILE 100 OK 67 98 - 68 - 4.8/3465=15, 4.8/1609=12, 462/5.9=8, 3487/3.0=7...(24) QD PHE 92 + QG2 ILE 400 OK 32 99 - 33 - 153/3465=4, 3487/3.2=3, 148/1609=3, 150=3...(10) QD PHE 92 + QG2 ILE 100 OK 32 99 - 33 - 153/3465=4, 3487/3.0=4, 148/1609=3, 150=3...(9) HE22 GLN 59 - QG2 ILE 100 OK 17 96 - 17 - 1.7/851=3, 3487/3.0=2, 468/4.3=1, 4101/6.8=1...(6) HE22 GLN 59 - QG2 ILE 400 OK 16 96 - 17 - 1.7/851=3, 3487/3.2=2, 167/4.1=1, 3521/5.7=1...(6) HE22 GLN 107 - QG2 ILE 100 poor 9 68 - 14 - 1.7/1240=2, 3487/3.0=1, 1244=1, 1241/6.6=1 HE22 GLN 107 - QG2 ILE 400 poor 9 68 - 14 - 1.7/1240=2, 3487/3.2=1, 1244=1, 1241/6.2=1 Peak 1674 from c13no.peaks (7.37, 0.90, 19.22 ppm; 3.85 A): 2 out of 14 assignments used, quality = 0.98: H ILE 100 + QG2 ILE 100 OK 92 96 - 97 - 4.0=88, 3.0/1617=16, 3495/2.1=10, 233/3.2=8...(25) H ILE 100 + QG2 ILE 400 OK 75 96 - 78 - 3.0/1617=11, 3495/2.1=8, 233/3.2=7, 3492/3.2=6...(38) H ARG 103 - QG2 ILE 400 OK 45 89 - 51 - 3495/2.1=4, 3496/3.2=4, 4.7/1676=4, 233/3.2=3...(28) H ARG 103 - QG2 ILE 100 OK 42 89 - 47 - 3495/2.1=4, 4.7/1676=4, 3496/3.2=4, 3488/3.0=3...(25) HZ2 TRP 72 - QG2 ILE 400 OK 17 98 - 18 - 193=2, 3495/2.1=1, 193/3.2=1, 2.8/259=1...(6) H GLU 67 - QG2 ILE 400 OK 17 93 - 18 - 953/3.2=2, 4.0/2426=1, 4.2/2412=1, 3.6/2430=1...(7) QE PHE 47 - QG2 ILE 400 OK 17 100 - 17 - 316/1610=2, 3495/2.1=1, 3492/3.2=1, 3488/3.2=1 HZ2 TRP 72 - QG2 ILE 100 OK 17 98 - 17 - 193=2, 193/3.0=1, 3495/2.1=1, 2.8/259=1 H GLU 67 - QG2 ILE 100 OK 17 93 - 18 - 953/3.2=2, 4.0/2426=1, 4.2/2412=1, 3.6/2430=1 QE PHE 47 - QG2 ILE 100 OK 16 100 - 16 - 316/1610=2, 3495/2.1=1, 3492/3.2=1, 3488/3.0=1 H TRP 72 - QG2 ILE 400 OK 10 63 - 16 - 4.5/1676=1, 3496/3.2=1, 3495/2.1=1 H TRP 72 - QG2 ILE 100 poor 10 63 - 15 - 4.5/1676=1 HH2 TRP 72 - QG2 ILE 400 lone 6 73 - 9 - 2.5/193=2 HH2 TRP 72 - QG2 ILE 100 lone 6 73 - 8 - 2.5/193=2 Peak 1675 from c13no.peaks (7.64, 0.90, 19.22 ppm; 4.99 A): 4 out of 14 assignments used, quality = 0.93: HE21 GLN 101 + QG2 ILE 400 OK 65 89 - 73 - 475/5.7=10, 481/4.1=6, 1.7/1208=6, 1200=6...(34) HE21 GLN 101 + QG2 ILE 100 OK 63 89 - 71 - 8.8=18, 475/5.9=9, 481/4.3=6, 1194/6.8=6...(26) H ALA 95 + QG2 ILE 400 OK 29 73 - 40 - 6.8/3465=9, 4.6/1673=7, 6.8/1609=7, 7.9/1614=3...(15) H ALA 95 + QG2 ILE 100 OK 29 73 - 40 - 6.8/3465=9, 4.6/1673=7, 6.8/1609=7, 7.9/1614=3...(14) H LEU 122 - QG2 ILE 400 OK 26 99 - 26 - 1327/3.2=3, ~3484=3, 1329/3.2=2, 4.0/1611=2...(10) H LEU 122 - QG2 ILE 100 OK 26 99 - 26 - ~3484=3, 1327/3.2=3, 1329/3.0=2, 4.0/1611=2...(10) HE21 GLN 59 - QG2 ILE 100 OK 16 83 - 19 - 851=3, 1.7/1673=3, ~3487=2, 165/4.3=1...(6) HE21 GLN 59 - QG2 ILE 400 OK 16 83 - 19 - 851=3, 1.7/1673=3, ~3487=2, 165/4.1=2...(6) HE21 GLN 64 - QG2 ILE 100 lone 8 93 - 9 - 918/6.5=1 HE21 GLN 64 - QG2 ILE 400 lone 8 93 - 9 - 918/7.7=1 H GLY 57 - QG2 ILE 100 lone 7 78 - 9 - H GLY 57 - QG2 ILE 400 lone 7 78 - 9 - H PHE 47 - QG2 ILE 400 lone 5 96 - 5 - H PHE 47 - QG2 ILE 100 lone 5 96 - 5 - Peak 1676 from c13no.peaks (7.97, 0.90, 19.22 ppm; 4.41 A): 10 out of 14 assignments used, quality = 0.94: H VAL 104 + QG2 ILE 400 OK 56 99 - 57 - 737/3.2=9, 738/5.7=5, 486/4.0=4, 733/2.1=4...(29) H VAL 104 + QG2 ILE 100 OK 56 99 - 57 - 737/3.2=9, 738/5.9=5, 486/4.0=4, 733/2.1=4...(27) H LEU 73 + QG2 ILE 400 OK 19 87 - 22 - 3.8/1609=4, 3.0/1614=3, ~3459=2, 315/4.0=2...(8) H LEU 73 + QG2 ILE 100 OK 19 87 - 21 - 3.8/1609=4, 3.0/1614=3, ~3459=2, 315/4.0=1...(8) H GLY 121 + QG2 ILE 400 OK 14 99 - 14 - 6.6/1610=2, 4.6/1675=2, 1322=2, 1322/3.2=1 H GLY 121 + QG2 ILE 100 OK 13 99 - 14 - 6.6/1610=2, 4.6/1675=2, 1322=2, 1322/3.0=1 H GLU 41 + QG2 ILE 400 OK 12 97 - 12 - 737/3.2=2, 733/2.1=1 H GLU 41 + QG2 ILE 100 OK 12 97 - 12 - 737/3.2=2, 733/2.1=1 H ALA 115 + QG2 ILE 400 OK 11 65 - 17 - 2.9/1681=2, 4.6/1677=1, 3.6/3882=1, 4.0/3880=1...(6) H ALA 115 + QG2 ILE 100 OK 11 65 - 17 - 2.9/1681=2, 4.6/1677=1, 4.0/3880=1, 1286=1...(6) H ARG 70 - QG2 ILE 400 lone 8 96 - 8 - 992/1610=1 H ARG 70 - QG2 ILE 100 lone 8 96 - 8 - 992/1610=1 H ARG 124 - QG2 ILE 400 poor 7 63 - 11 - 4.0/4039=2, 1340/3.2=1 H ARG 124 - QG2 ILE 100 poor 7 63 - 11 - 4.0/4039=2, 1340/3.0=1 Peak 1677 from c13no.peaks (8.51, 0.90, 19.22 ppm; 3.91 A): 2 out of 12 assignments used, quality = 0.96: H GLN 101 + QG2 ILE 100 OK 86 95 - 91 - 4.3=74, 3.6/1617=14, 3494/2.1=11, ~3460=6...(25) H GLN 101 + QG2 ILE 400 OK 69 95 - 74 - 3.6/1617=10, 3494/2.1=9, ~3460=6, 3498/3.2=6...(38) H LEU 89 - QG2 ILE 400 OK 34 100 - 34 - 4.3/1610=9, 3494/2.1=3, 4.4/1613=2, 3493/3.2=2...(12) H LEU 89 - QG2 ILE 100 OK 33 100 - 33 - 4.3/1610=8, 3494/2.1=3, 4.4/1613=2, 3493/3.2=2...(11) H ALA 116 - QG2 ILE 400 OK 19 100 - 19 - 3.7/1681=1, 3494/2.1=1, 3498/3.2=1 H ALA 116 - QG2 ILE 100 OK 19 100 - 19 - 3494/2.1=1, 3.7/1681=1, 3498/3.2=1 H LEU 68 - QG2 ILE 400 OK 17 100 - 17 - 3493/3.2=2, 3494/2.1=2, 3498/3.2=1 H LEU 68 - QG2 ILE 100 OK 17 100 - 17 - 3494/2.1=2, 3493/3.2=2, 3498/3.2=1 H GLN 59 - QG2 ILE 400 OK 12 83 - 14 - 3494/2.1=1 H GLN 59 - QG2 ILE 100 OK 12 83 - 14 - 3494/2.1=1 H GLY 127 - QG2 ILE 400 lone 7 83 - 8 - H GLY 127 - QG2 ILE 100 lone 7 83 - 8 - Peak 1678 from c13no.peaks (0.28, 1.41, 18.89 ppm; 4.41 A): 4 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + QB ALA 415 OK 62 100 - 62 - 1618/4.7=8, ~1288=7, 977/3.6=6, 2.1/2272=5...(26) QD2 LEU 62 + QB ALA 115 OK 61 100 - 61 - 1618/4.6=8, ~1288=7, 977/3.7=6, 2.1/2272=5...(26) QD1 LEU 73 + QB ALA 415 OK 40 100 - 40 - 3.1/1679=8, 2.1/1680=4, 1618/4.7=4, 977/3.6=3...(16) QD1 LEU 73 + QB ALA 115 OK 38 100 - 38 - 3.1/1679=7, 1618/4.6=4, 2.1/1680=4, 977/3.7=3...(15) HB3 ARG 44 - QB ALA 415 lone 9 97 - 9 - HB3 ARG 44 - QB ALA 115 lone 8 97 - 9 - ?HB3 LEU 73 - QB ALA 415 lone 0 40 - 1 - ?HB3 LEU 73 - QB ALA 115 lone 0 40 - 1 - Peak 1679 from c13no.peaks (0.52, 1.41, 18.89 ppm; 3.96 A): 4 out of 4 assignments used, quality = 0.49: QD1 LEU 96 + QB ALA 415 OK 18 81 - 22 - 3320=5, 165/1688=2, 3.2/1681=2, 3356/2.9=1...(8) QD1 LEU 96 + QB ALA 115 OK 17 81 - 22 - 3320=5, 165/1688=2, 3.2/1681=1, 3356/2.9=1...(8) ?HB3 LEU 73 + QB ALA 415 OK 14 73 - 19 - 978/3.6=3, 1288/2.9=3, 3885/2.1=2, 1619/4.7=1...(6) ?HB3 LEU 73 + QB ALA 115 OK 13 73 - 17 - 978/3.7=3, 1288/2.9=2, 3885/2.1=1, 1619/4.6=1 Peak 1680 from c13no.peaks (0.76, 1.41, 18.89 ppm; 2.89 A): 0 out of 12 assignments used, low quality = 0.38: ?HB3 LEU 73 - QB ALA 415 OK 12 97 - 13 - 1287/2.9=4, 1279/5.4=2, 979/3.6=1 ?HB3 LEU 73 - QB ALA 115 OK 12 97 - 12 - 1287/2.9=4, 1279/5.8=2, 979/3.7=1 QD1 LEU 65 - QB ALA 415 OK 11 97 - 11 - 1287/2.9=2 QD1 LEU 65 - QB ALA 115 OK 11 97 - 11 - 1287/2.9=2 QD2 LEU 89 - QB ALA 415 poor 8 65 - 13 - 1287/2.9=2, 2.1/1682=1 HG LEU 73 - QB ALA 415 poor 8 65 - 12 - 3.0/1679=3, 2.1/1678=3 QD2 LEU 89 - QB ALA 115 poor 8 65 - 12 - 1287/2.9=2, 2.1/1682=1 HG LEU 73 - QB ALA 115 poor 8 65 - 12 - 3.0/1679=3, 2.1/1678=2 QD1 LEU 87 - QB ALA 415 lone 4 71 - 6 - 1287/2.9=1 QD1 LEU 87 - QB ALA 115 lone 4 71 - 5 - 1287/2.9=1 QD1 LEU 84 - QB ALA 415 lone 3 71 - 4 - QD1 LEU 84 - QB ALA 115 lone 3 71 - 4 - Peak 1681 from c13no.peaks (0.89, 1.41, 18.89 ppm; 3.16 A): 4 out of 24 assignments used, quality = 0.53: QD2 LEU 118 + QB ALA 415 OK 21 81 - 26 - 3917/2.9=2, 3884/2.1=2, ~3942=2, 4.8/1689=2...(10) QD2 LEU 118 + QB ALA 115 OK 20 81 - 26 - 3917/2.9=2, 3884/2.1=2, 4.8/1689=2, 6.8/1295=2...(9) QG1 VAL 88 + QB ALA 415 OK 14 95 - 15 - ~3883=1, 1286/2.9=1, 3884/2.1=1 QG1 VAL 88 + QB ALA 115 OK 13 95 - 14 - ~3883=1, 1286/2.9=1, 3884/2.1=1 QG2 ILE 100 - QB ALA 415 lone 9 99 - 9 - ?HB3 LEU 73 - QB ALA 415 lone 9 100 - 9 - 1286/2.9=1 QG2 ILE 100 - QB ALA 115 lone 9 99 - 9 - HB3 LEU 96 - QB ALA 415 poor 9 68 - 13 - 3.2/1679=5, 3.8/1687=1 HB3 LEU 96 - QB ALA 115 poor 8 68 - 12 - 3.2/1679=5, 3.8/1687=1 ?HB3 LEU 73 - QB ALA 115 lone 8 100 - 8 - QD1 LEU 122 - QB ALA 415 lone 7 71 - 10 - 3996/2.9=3, ~3990=2 QD1 LEU 122 - QB ALA 115 lone 7 71 - 9 - 3996/2.9=3, ~3990=2 QD2 LEU 122 - QB ALA 415 lone 6 68 - 9 - ~3996=3, ~3990=2 QD2 LEU 86 - QB ALA 415 lone 6 100 - 6 - QD2 LEU 122 - QB ALA 115 lone 6 68 - 8 - ~3996=3, ~3990=2 QD1 ILE 100 - QB ALA 415 lone 6 93 - 6 - QD2 LEU 86 - QB ALA 115 lone 6 100 - 6 - QD1 ILE 100 - QB ALA 115 lone 6 93 - 6 - QQG VAL 104 - QB ALA 415 lone 5 78 - 7 - QQG VAL 104 - QB ALA 115 lone 5 78 - 6 - QG1 VAL 77 - QB ALA 415 lone 5 98 - 5 - QG1 VAL 77 - QB ALA 115 lone 5 98 - 5 - QG2 VAL 77 - QB ALA 415 lone 4 99 - 4 - QG2 VAL 77 - QB ALA 115 lone 4 99 - 4 - Peak 1682 from c13no.peaks (1.75, 1.41, 18.89 ppm; 3.62 A): 8 out of 28 assignments used, quality = 0.94: HG3 PRO 109 + QB ALA 415 OK 50 100 - 50 - 2.3/1686=11, 2.3/3686=10, 2.3/1684=7, 2.3/3671=7...(15) HG3 PRO 109 + QB ALA 115 OK 49 100 - 50 - 2.3/1686=11, 2.3/3686=10, 2.3/1684=7, 2.3/3671=7...(15) HB2 LEU 62 + QB ALA 415 OK 32 100 - 32 - 3.1/1678=6, ~1288=3, 3.1/2272=3, 3887/2.1=2...(15) HB2 LEU 62 + QB ALA 115 OK 31 100 - 31 - 3.1/1678=6, 3.1/2272=3, ~1288=3, 3887/2.1=2...(15) HB2 ARG 108 + QB ALA 415 OK 16 92 - 18 - 4.8/1686=6, 4.8/3671=4, 6.7/3686=3, 6.7/1684=2 HB2 ARG 108 + QB ALA 115 OK 16 92 - 17 - 4.8/1686=6, 4.8/3671=4, 6.7/3686=3, 6.7/1684=2 HG LEU 89 + QB ALA 415 OK 15 89 - 17 - 2.1/1680=4, ~1287=2, 3187/3.6=1, 865/2.1=1 HG LEU 89 + QB ALA 115 OK 15 89 - 17 - 2.1/1680=4, ~1287=2, 3187/3.7=1, 865/2.1=1 HB2 LEU 45 - QB ALA 415 lone 6 99 - 6 - HB2 LEU 45 - QB ALA 115 lone 6 99 - 6 - QB LEU 84 - QB ALA 415 lone 6 99 - 6 - 2.3/1680=1 QB LEU 84 - QB ALA 115 lone 5 99 - 5 - 2.3/1680=1 HB2 LEU 86 - QB ALA 415 lone 4 90 - 5 - HG2 ARG 70 - QB ALA 415 lone 4 100 - 4 - HB2 LEU 86 - QB ALA 115 lone 4 90 - 5 - HG2 ARG 70 - QB ALA 115 lone 4 100 - 4 - HG3 ARG 103 - QB ALA 415 lone 3 100 - 3 - HG3 ARG 123 - QB ALA 415 lone 3 100 - 3 - HG3 ARG 103 - QB ALA 115 lone 3 100 - 3 - HG3 ARG 123 - QB ALA 115 lone 2 100 - 2 - QE MET 83 - QB ALA 415 lone 2 71 - 3 - QD LYS 80 - QB ALA 415 lone 2 99 - 2 - QE MET 83 - QB ALA 115 lone 2 71 - 3 - QD LYS 80 - QB ALA 115 lone 2 99 - 2 - HG2 ARG 78 - QB ALA 415 lone 1 83 - 1 - HG2 ARG 78 - QB ALA 115 lone 1 83 - 1 - ?HB3 LEU 73 - QB ALA 415 lone 0 29 - 0 - ?HB3 LEU 73 - QB ALA 115 lone 0 29 - 0 - Peak 1683 from c13no.peaks (1.91, 1.41, 18.89 ppm; 3.49 A): 7 out of 26 assignments used, quality = 0.93: HB3 PRO 112 + QB ALA 415 OK 35 100 - 35 - 2.3/3742=6, ~3804=4, 3.9/1270=3, 1283/2.9=3...(14) HB3 PRO 109 + QB ALA 415 OK 35 73 - 48 - 3.0/1686=9, 3686=9, 1.8/1684=7, 3.0/3671=6...(15) HB3 PRO 109 + QB ALA 115 OK 35 73 - 48 - 3.0/1686=9, 3686=9, 1.8/1684=7, 3.0/3671=6...(15) HB3 GLU 113 + QB ALA 115 OK 34 99 - 34 - 7.6=10, 4.6/1689=4, 1.8/1684=4, 3.0/3840=3...(11) HB3 PRO 112 + QB ALA 115 OK 32 100 - 32 - 2.3/3742=6, 3.9/1270=3, ~3804=3, 1283/2.9=3...(12) HB3 GLU 113 + QB ALA 415 OK 29 99 - 30 - 4.6/1689=3, 4.0/1270=3, 3.0/3840=3, 1.8/1684=3...(12) QB ALA 61 + QB ALA 415 OK 22 89 - 25 - 1601=6, 6.0/1678=2, 2.9/893=2, 1283/2.9=2...(7) QB ALA 61 - QB ALA 115 OK 21 89 - 24 - 1601=6, 6.0/1678=2, 3.6/884=2, 2.9/893=2...(7) HG LEU 118 - QB ALA 115 OK 19 73 - 27 - 2.1/1681=4, 5.0/1689=2, ~3942=2, ~3917=2...(14) HG LEU 118 - QB ALA 415 OK 19 73 - 27 - 2.1/1681=4, ~3942=2, ~3917=2, 3913/2.9=2...(15) HG LEU 122 - QB ALA 415 OK 11 73 - 14 - 3990/2.9=4, ~3996=3, 2.1/1681=1, 4003/2.1=1 HG LEU 122 - QB ALA 115 poor 10 73 - 13 - 3990/2.9=3, ~3996=3, 2.1/1681=1, 4003/2.1=1 HB2 LEU 93 - QB ALA 415 poor 9 83 - 11 - 6.9/1687=2, 3.0/1684=1 HB2 LEU 93 - QB ALA 115 poor 9 83 - 11 - 6.9/1687=2, 3.0/1684=1 HB2 ARG 74 - QB ALA 415 lone 5 97 - 6 - 7.5/1679=1, 7.0/1678=1 HB2 ARG 74 - QB ALA 115 lone 5 97 - 5 - 7.5/1679=1, 7.0/1678=1 HB3 ARG 103 - QB ALA 415 lone 4 99 - 4 - HB3 ARG 103 - QB ALA 115 lone 4 99 - 4 - QB ARG 46 - QB ALA 415 lone 3 93 - 3 - QB ARG 46 - QB ALA 115 lone 3 93 - 3 - HB3 GLU 81 - QB ALA 415 lone 2 60 - 3 - HB3 GLU 81 - QB ALA 115 lone 1 60 - 2 - HB2 ARG 124 - QB ALA 415 lone 1 95 - 1 - HB2 ARG 124 - QB ALA 115 lone 1 95 - 1 - HB3 GLU 125 - QB ALA 415 lone 1 71 - 1 - HB3 GLU 125 - QB ALA 115 lone 1 71 - 1 - Peak 1684 from c13no.peaks (1.99, 1.41, 18.89 ppm; 3.50 A): 4 out of 32 assignments used, quality = 0.84: HB2 PRO 109 + QB ALA 415 OK 49 100 - 49 - 1.8/3686=10, 3.0/1686=9, 3.0/3671=6, 2.3/1682=5...(16) HB2 PRO 109 + QB ALA 115 OK 48 100 - 49 - 1.8/3686=10, 3.0/1686=9, 3.0/3671=6, 2.3/1682=5...(16) HB2 GLU 113 + QB ALA 115 OK 26 78 - 33 - 7.6=10, 4.6/1689=4, 1.8/1683=3, 3.0/3840=3...(12) HB2 GLU 113 + QB ALA 415 OK 20 78 - 26 - 4.6/1689=4, 4.0/1270=3, 3.0/3840=3, 1.8/1683=3...(10) HG LEU 93 - QB ALA 415 lone 9 100 - 9 - 7.6/1687=1, ~3293=1, 2.1/3253=1 HB3 GLU 60 - QB ALA 415 lone 9 97 - 9 - 5.7/1601=1, 4.2/893=1, 6.9/839=1 HG LEU 93 - QB ALA 115 lone 9 100 - 9 - 7.6/1687=1, ~3293=1 HB3 GLU 60 - QB ALA 115 lone 8 97 - 9 - 5.7/1601=1, 4.2/893=1, 6.9/839=1 QB GLN 82 - QB ALA 415 lone 4 100 - 4 - QB GLN 82 - QB ALA 115 lone 4 100 - 4 - QB ARG 70 - QB ALA 415 lone 4 90 - 4 - QB ARG 70 - QB ALA 115 lone 4 90 - 4 - QG PRO 75 - QB ALA 415 lone 3 99 - 3 - QG PRO 75 - QB ALA 115 lone 3 99 - 3 - HB2 ARG 103 - QB ALA 415 lone 3 100 - 3 - HB2 ARG 103 - QB ALA 115 lone 3 100 - 3 - QB ARG 123 - QB ALA 415 lone 2 81 - 3 - HB3 PRO 98 - QB ALA 415 lone 2 99 - 2 - HB3 PRO 98 - QB ALA 115 lone 2 99 - 2 - QB ARG 123 - QB ALA 115 lone 2 81 - 3 - HB VAL 104 - QB ALA 415 lone 2 60 - 4 - 1.9/1681=1 HB VAL 104 - QB ALA 115 lone 2 60 - 4 - 1.9/1681=1 HB3 PRO 126 - QB ALA 415 lone 2 95 - 2 - HB3 PRO 126 - QB ALA 115 lone 2 95 - 2 - HB2 GLU 81 - QB ALA 415 lone 2 85 - 2 - HB2 GLU 81 - QB ALA 115 lone 2 85 - 2 - QB GLU 76 - QB ALA 415 lone 2 100 - 2 - QB GLU 76 - QB ALA 115 lone 2 100 - 2 - QB GLU 54 - QB ALA 415 lone 1 76 - 1 - QB GLU 54 - QB ALA 115 lone 1 76 - 1 - HB2 GLU 53 - QB ALA 115 lone 1 81 - 1 - HB2 GLU 53 - QB ALA 415 lone 0 81 - 1 - Peak 1685 from c13no.peaks (2.12, 1.41, 18.89 ppm; 3.47 A): 4 out of 32 assignments used, quality = 0.94: QB GLU 114 + QB ALA 115 OK 61 100 - 61 - 5.0=33, 4.0/1284=12, 3.4/1689=6, ~3870=4...(15) QB GLU 114 + QB ALA 415 OK 47 100 - 47 - 3859/2.9=7, 4.0/1690=5, 3.4/1689=5, ~3870=3...(21) HG2 PRO 109 + QB ALA 415 OK 45 97 - 47 - 2.3/1686=10, 2.3/3686=9, 2.3/1684=7, 2.3/3671=6...(15) HG2 PRO 109 + QB ALA 115 OK 45 97 - 47 - 2.3/1686=10, 2.3/3686=9, 2.3/1684=7, 2.3/3671=6...(15) HB2 PRO 112 - QB ALA 415 OK 29 85 - 34 - 2.3/3742=6, 1.8/1683=4, ~3804=4, 3.9/1270=3...(12) HB2 PRO 112 - QB ALA 115 OK 27 85 - 31 - 2.3/3742=6, 3.9/1270=3, 1.8/1683=3, ~3804=3...(10) HB2 LEU 118 - QB ALA 115 OK 26 100 - 26 - 3.9/1689=3, 3.1/1681=3, 3907/2.9=3, 6.9/1295=2...(15) HB2 LEU 118 - QB ALA 415 OK 25 100 - 25 - 3.1/1681=3, 3.9/1689=2, 3907/2.9=2, 6.9/1295=2...(13) QB GLN 59 - QB ALA 415 OK 21 99 - 21 - 3.3/839=3, 2211/3.6=3, 4.0/1687=3, 130/2.1=2...(6) QB GLN 59 - QB ALA 115 OK 21 99 - 21 - 3.3/839=3, 2211/3.7=3, 4.0/1687=3, 130/2.1=2...(6) HB2 GLU 60 - QB ALA 415 poor 10 98 - 10 - 5.7/1601=1, 1.8/1684=1, 4.2/893=1, 6.9/839=1 QB GLU 85 - QB ALA 415 lone 10 99 - 10 - HB2 GLU 60 - QB ALA 115 lone 9 98 - 10 - 5.7/1601=1, 1.8/1684=1, 4.2/893=1, 6.9/839=1 QB GLU 85 - QB ALA 115 lone 9 99 - 9 - HG3 PRO 97 - QB ALA 415 lone 5 89 - 6 - 6.5/1679=2 HG3 PRO 97 - QB ALA 115 lone 5 89 - 6 - 6.5/1679=2 QB GLU 67 - QB ALA 415 lone 4 100 - 4 - QB GLU 67 - QB ALA 115 lone 4 100 - 4 - QB GLN 105 - QB ALA 415 lone 4 78 - 4 - QB PRO 75 - QB ALA 415 lone 4 63 - 6 - QB GLN 105 - QB ALA 115 lone 3 78 - 4 - QB PRO 75 - QB ALA 115 lone 3 63 - 5 - HG3 PRO 98 - QB ALA 415 lone 3 92 - 4 - HG3 PRO 98 - QB ALA 115 lone 3 92 - 4 - QG GLU 90 - QB ALA 415 lone 3 76 - 4 - 8.3/1687=1 HG3 PRO 40 - QB ALA 415 lone 3 99 - 3 - QG GLU 90 - QB ALA 115 lone 3 76 - 4 - 8.3/1687=1 HG3 PRO 40 - QB ALA 115 lone 3 99 - 3 - HB3 GLN 64 - QB ALA 415 lone 3 73 - 4 - HB3 GLN 64 - QB ALA 115 lone 3 73 - 4 - QB GLN 71 - QB ALA 415 lone 2 73 - 3 - QB GLN 71 - QB ALA 115 lone 2 73 - 3 - Peak 1686 from c13no.peaks (3.65, 1.41, 18.89 ppm; 4.43 A): 2 out of 4 assignments used, quality = 0.81: HD2 PRO 109 + QB ALA 415 OK 57 93 - 61 - 3.0/3686=13, 3674=12, 1.8/3671=12, 3.0/1684=8...(19) HD2 PRO 109 + QB ALA 115 OK 57 93 - 61 - 3.0/3686=13, 3674=12, 1.8/3671=12, 3.0/1684=8...(19) HA MET 83 - QB ALA 415 lone 5 92 - 5 - HA MET 83 - QB ALA 115 lone 4 92 - 5 - Peak 1687 from c13no.peaks (6.92, 1.41, 18.89 ppm; 3.62 A): 4 out of 10 assignments used, quality = 0.76: QD PHE 92 + QB ALA 415 OK 40 100 - 40 - 2.2/1688=14, 145=10, 3.8/178=4, ~3893=3...(7) QD PHE 92 + QB ALA 115 OK 39 100 - 39 - 2.2/1688=14, 145=10, 3.8/178=4, ~3893=3...(7) HE22 GLN 59 + QB ALA 115 OK 20 99 - 20 - 856/4.6=4, 965/3.7=3, 855/6.0=2, 867/2.1=1...(9) HE22 GLN 59 + QB ALA 415 OK 19 99 - 19 - 856/4.7=4, 965/3.6=3, 855/6.3=1, 867/2.1=1...(8) H LEU 96 - QB ALA 415 lone 9 95 - 10 - 4.8/1679=4, 3.8/1681=1 H LEU 96 - QB ALA 115 lone 9 95 - 10 - 4.8/1679=4, 3.8/1681=1 HE22 GLN 107 - QB ALA 115 lone 2 78 - 3 - HE22 GLN 107 - QB ALA 415 lone 2 78 - 3 - H PHE 50 - QB ALA 115 lone 1 65 - 2 - H PHE 50 - QB ALA 415 lone 1 65 - 2 - Peak 1688 from c13no.peaks (7.05, 1.41, 18.89 ppm; 3.71 A): 2 out of 6 assignments used, quality = 0.73: QE PHE 92 + QB ALA 415 OK 48 100 - 48 - 180=12, 2.2/1687=10, 2.2/178=7, 964/3.6=7...(11) QE PHE 92 + QB ALA 115 OK 47 100 - 48 - 180=12, 2.2/1687=10, 2.2/178=7, 964/3.7=6...(11) HD2 HIS 51 - QB ALA 115 lone 4 96 - 5 - HD2 HIS 51 - QB ALA 415 lone 4 96 - 4 - QD PHE 50 - QB ALA 415 lone 4 71 - 5 - QD PHE 50 - QB ALA 115 lone 4 71 - 5 - Peak 1689 from c13no.peaks (7.82, 1.41, 18.89 ppm; 3.99 A): 6 out of 8 assignments used, quality = 0.95: H GLU 114 + QB ALA 115 OK 64 97 - 66 - 5.8=32, 4.6/1284=13, 3895/2.1=6, ~3859=5...(19) H GLU 114 + QB ALA 415 OK 54 97 - 56 - 534/2.9=9, 4.6/1690=6, 3895/2.1=5, 570/5.0=4...(25) H LEU 118 + QB ALA 115 OK 42 92 - 46 - 8.7=10, 4.5/1295=8, 1304/6.0=7, 534/2.9=6...(13) H LEU 118 + QB ALA 415 OK 31 92 - 34 - 534/2.9=6, 4.5/1295=5, 586/2.1=5, 1304/6.3=3...(14) H ALA 61 + QB ALA 415 OK 12 60 - 21 - 2.9/1601=5, 7.2/1678=2, 893=2, 4.6/884=2 H ALA 61 + QB ALA 115 OK 12 60 - 20 - 2.9/1601=4, 7.2/1678=2, 893=2, 4.6/884=2 H ARG 123 - QB ALA 415 lone 5 93 - 6 - H ARG 123 - QB ALA 115 lone 5 93 - 5 - Peak 1690 from c13no.peaks (7.96, 1.41, 18.89 ppm; 3.07 A): 1 out of 12 assignments used, quality = 0.99: H ALA 115 + QB ALA 115 OK 99 99 - 100 - 2.9=100 H ALA 115 - QB ALA 415 OK 44 99 - 45 - 1284=10, 565/3.6=4, 569/2.1=4, 3859/4.7=3...(17) H VAL 104 - QB ALA 415 lone 5 97 - 5 - H VAL 104 - QB ALA 115 lone 5 97 - 5 - H GLY 121 - QB ALA 415 lone 5 97 - 5 - 1320/6.3=1 H GLY 121 - QB ALA 115 lone 5 97 - 5 - 1320/6.0=1 H ARG 70 - QB ALA 415 lone 4 99 - 4 - H GLU 41 - QB ALA 415 lone 4 99 - 4 - H ARG 70 - QB ALA 115 lone 4 99 - 4 - H GLU 41 - QB ALA 115 lone 4 99 - 4 - H GLY 128 - QB ALA 415 lone 4 92 - 4 - H GLY 128 - QB ALA 115 lone 3 92 - 4 - Peak 1691 from c13no.peaks (8.50, 1.41, 18.89 ppm; 3.39 A): 2 out of 12 assignments used, quality = 0.93: H ALA 116 + QB ALA 115 OK 87 100 - 87 - 3.7=76, 565/2.9=9, 1662/4.6=7, 966/2.1=7...(17) H ALA 116 + QB ALA 415 OK 45 100 - 45 - 982=10, 565/2.9=6, 4.6/1690=4, 4.6/1295=4...(18) H GLN 59 - QB ALA 415 OK 23 95 - 25 - 840/4.7=4, 839=3, 565/2.9=2, 833/2.1=1...(8) H GLN 59 - QB ALA 115 OK 23 95 - 24 - 840/4.6=4, 839=3, 565/2.9=2, 833/2.1=1...(8) H LEU 89 - QB ALA 415 OK 16 100 - 17 - 565/2.9=2, 4.8/1680=1, 451/2.1=1, 3.0/515=1 H LEU 89 - QB ALA 115 OK 16 100 - 16 - 565/2.9=2, 4.8/1680=1, 451/2.1=1, 3.0/515=1 H GLN 101 - QB ALA 415 lone 8 99 - 8 - 6.9/1207=1 H GLN 101 - QB ALA 115 lone 8 99 - 8 - 6.9/1207=1 H LEU 68 - QB ALA 415 lone 8 97 - 8 - 982=1, 565/2.9=1 H LEU 68 - QB ALA 115 lone 8 97 - 8 - 982=1, 565/2.9=1 H GLY 127 - QB ALA 415 lone 2 95 - 2 - H GLY 127 - QB ALA 115 lone 2 95 - 2 - Peak 1692 from c13no.peaks (8.94, 1.41, 18.89 ppm; 4.96 A): 4 out of 6 assignments used, quality = 0.99: H GLU 113 + QB ALA 415 OK 78 99 - 79 - 1270=12, 564/2.9=12, 536/5.4=8, 634/3.6=8...(28) H GLU 113 + QB ALA 115 OK 75 99 - 76 - 8.0=24, 543/2.9=11, 4.6/1689=9, 634/3.7=8...(22) H GLY 110 + QB ALA 415 OK 64 90 - 71 - 3.9/3686=13, 5.6/1686=10, 540/2.9=10, 4.6/1263=9...(26) H GLY 110 + QB ALA 115 OK 62 90 - 69 - 3.9/3686=12, 5.6/1686=10, 540/2.9=10, 4.6/1263=9...(23) H VAL 88 - QB ALA 415 OK 19 71 - 26 - 3.9/1681=3, 3875/5.0=2, 4.7/1691=2, ~3155=2...(13) H VAL 88 - QB ALA 115 OK 18 71 - 25 - 3.9/1681=3, 4.7/1691=2, 3875/5.0=2, ~3155=2...(11) Peak 1693 from c13no.peaks (8.51, 1.52, 18.31 ppm; 3.81 A): 8 out of 28 assignments used, quality = 0.92: H ALA 116 + QB ALA 117 OK 71 100 - 71 - 5.2=40, 4.6/1296=13, 1662/4.7=9, ~1294=7...(13) H ALA 116 + QB ALA 417 OK 41 100 - 41 - 533/2.9=8, 983=6, 4.6/1296=5, ~1294=4...(16) H GLN 59 + QB ALA 417 OK 15 81 - 19 - 840/4.7=4, 533/2.9=3, 831/2.1=2, 839/6.3=1...(6) H GLN 59 + QB ALA 117 OK 15 81 - 19 - 840/4.7=4, 533/2.9=3, 831/2.1=2, 839/6.0=2...(6) H GLN 59 + QB ALA 363 OK 11 45 - 24 - 842/5.7=3, 832/2.1=2, 161/5.7=2, ~2216=2...(11) H GLN 59 + QB ALA 63 OK 11 45 - 24 - 842/5.8=3, 832/2.1=2, ~2216=2, 161/5.8=2...(11) H ALA 116 + QB ALA 363 OK 10 63 - 16 - 978/5.7=4, 977/5.7=3, 2297/5.7=2, 982/6.4=2...(7) H ALA 116 + QB ALA 63 OK 10 63 - 16 - 978/5.8=4, 977/5.8=3, 2297/5.8=2, 982/6.3=2...(7) H LEU 89 - QB ALA 417 lone 9 100 - 9 - 533/2.9=3 H LEU 89 - QB ALA 117 lone 9 100 - 9 - 533/2.9=3 H LEU 68 - QB ALA 417 lone 9 100 - 9 - 533/2.9=1, 972=1 H LEU 68 - QB ALA 117 lone 9 100 - 8 - 533/2.9=1, 972=1 H LEU 89 - QB ALA 363 lone 6 64 - 9 - 1133/5.7=2, 2297/5.7=1, 2305/5.7=1 H LEU 89 - QB ALA 63 lone 6 64 - 9 - 1133/5.8=2, 2297/5.8=1, 2305/5.8=1 H LEU 68 - QB ALA 363 lone 5 64 - 7 - H LEU 68 - QB ALA 63 lone 5 64 - 7 - 3.6/2225=1 H GLN 101 - QB ALA 417 lone 4 93 - 4 - H GLN 101 - QB ALA 117 lone 4 93 - 4 - H SER 79 - QB ALA 417 lone 3 57 - 5 - H SER 79 - QB ALA 117 lone 3 57 - 5 - H GLN 101 - QB ALA 363 lone 2 55 - 3 - H GLN 101 - QB ALA 63 lone 2 55 - 3 - H GLY 127 - QB ALA 117 lone 1 81 - 1 - H SER 79 - QB ALA 363 lone 1 30 - 3 - H GLY 127 - QB ALA 417 lone 1 81 - 1 - H SER 79 - QB ALA 63 lone 1 30 - 3 - H GLY 127 - QB ALA 363 lone 0 45 - 1 - H GLY 127 - QB ALA 63 lone 0 45 - 1 - Peak 1694 from c13no.peaks (7.84, 1.52, 18.31 ppm; 2.96 A): 4 out of 24 assignments used, quality = 0.80: H LEU 118 + QB ALA 117 OK 66 97 - 67 - 3.6=57, 574/2.9=11, 531/5.9=3, 3921/5.6=2...(8) H LEU 118 + QB ALA 417 OK 26 97 - 27 - 1304=9, 574/2.9=5, 4.5/1296=3, 3.6/523=3...(9) H GLU 114 + QB ALA 117 OK 13 93 - 14 - 574/2.9=4, 1277/9.0=2, 534/7.4=1 H GLU 114 + QB ALA 417 OK 10 93 - 11 - 574/2.9=4, 534/8.2=1, 1277/8.8=1 H GLN 82 - QB ALA 117 lone 7 99 - 7 - 1060=1 H GLN 82 - QB ALA 417 lone 7 99 - 7 - 1060=1 H ALA 43 - QB ALA 117 lone 4 92 - 4 - H ALA 43 - QB ALA 417 lone 4 92 - 4 - HE21 GLN 71 - QB ALA 117 lone 4 83 - 5 - HE21 GLN 71 - QB ALA 417 lone 4 83 - 4 - HE21 GLN 71 - QB ALA 363 lone 2 46 - 5 - 3.5/2614=1 H GLU 114 - QB ALA 63 lone 2 55 - 4 - 5.4/3841=1 H GLU 114 - QB ALA 363 lone 2 55 - 4 - 5.4/3841=1 HE21 GLN 71 - QB ALA 63 lone 2 46 - 4 - 3.5/2614=1 H GLU 85 - QB ALA 117 lone 2 60 - 3 - H GLU 85 - QB ALA 417 lone 2 60 - 3 - H GLN 82 - QB ALA 363 lone 1 62 - 2 - H GLN 82 - QB ALA 63 lone 1 62 - 2 - H LEU 118 - QB ALA 363 lone 1 59 - 2 - H LEU 118 - QB ALA 63 lone 1 59 - 2 - H GLU 85 - QB ALA 363 lone 0 31 - 2 - H GLU 85 - QB ALA 63 lone 0 31 - 1 - H ALA 43 - QB ALA 363 lone 0 54 - 1 - H ALA 43 - QB ALA 63 lone 0 54 - 1 - Peak 1695 from c13no.peaks (7.76, 1.52, 18.31 ppm; 2.59 A): 2 out of 20 assignments used, quality = 0.82: H ALA 117 + QB ALA 117 OK 75 100 - 75 - 2.9=69, 574/3.6=6, 1294/4.7=5, ~1296=2...(6) H ALA 117 + QB ALA 417 OK 29 100 - 30 - 1296=10, 3902/2.1=4, 574/3.6=3, 2.9/523=3...(9) H ALA 117 - QB ALA 363 lone 6 63 - 10 - 1296=2, 1299/5.7=2, 577/2.1=2 H ALA 117 - QB ALA 63 lone 6 63 - 9 - 1296=2, 577/2.1=2, 1299/5.8=2 H ALA 61 - QB ALA 363 lone 4 40 - 9 - 178/2.9=3, 173/3.6=1, 177/5.7=1 H ALA 61 - QB ALA 63 lone 3 40 - 8 - 178/2.9=3, 177/5.8=1, 173/3.6=1 H GLU 90 - QB ALA 117 lone 3 87 - 3 - H GLU 90 - QB ALA 417 lone 3 87 - 3 - H GLU 90 - QB ALA 363 lone 2 49 - 4 - H GLU 90 - QB ALA 63 lone 2 49 - 4 - H GLY 94 - QB ALA 363 lone 2 59 - 3 - H VAL 77 - QB ALA 417 lone 2 90 - 2 - H GLY 94 - QB ALA 63 lone 2 59 - 3 - H VAL 77 - QB ALA 117 lone 2 90 - 2 - H ALA 61 - QB ALA 117 lone 1 73 - 2 - H GLY 94 - QB ALA 117 lone 1 97 - 1 - H GLY 94 - QB ALA 417 lone 1 97 - 1 - H ALA 61 - QB ALA 417 lone 1 73 - 2 - H VAL 77 - QB ALA 363 lone 1 52 - 1 - H VAL 77 - QB ALA 63 lone 0 52 - 1 - Peak 1696 from c13no.peaks (3.82, 1.55, 18.36 ppm; 4.25 A): 11 out of 64 assignments used, quality = 0.87: HA ARG 66 + QB ALA 363 OK 32 90 - 36 - ~2319=10, 5.8/934=5, 3.0/1698=4, ~213=4...(9) HA ARG 66 + QB ALA 63 OK 32 90 - 36 - ~2319=9, 5.8/934=5, 3.0/1698=5, ~213=4...(9) HA GLU 113 + QB ALA 363 OK 17 87 - 19 - 3.6/3841=6, 3837/5.7=5, 3836/5.7=3 HA GLU 113 + QB ALA 63 OK 17 87 - 19 - 3.6/3841=6, 3837/5.8=5, 3836/5.8=3 HD3 PRO 58 + QB ALA 417 OK 15 64 - 23 - 1623/4.7=4, 575/2.9=4, 2156/6.5=3, 2164/5.3=2...(8) HD3 PRO 58 + QB ALA 117 OK 14 64 - 22 - 1623/4.7=4, 575/2.9=3, 2156/6.9=3, 2164/5.2=2...(8) HD3 PRO 112 + QB ALA 363 OK 11 97 - 12 - 3754/5.7=3, 8.7/3841=2 HD3 PRO 112 + QB ALA 63 OK 11 97 - 12 - 3754/5.8=2, 8.7/3841=2 HD3 PRO 58 + QB ALA 363 OK 11 100 - 11 - 8.4/863=1 HA GLU 113 + QB ALA 117 OK 11 49 - 21 - 3842/4.7=4, 575/2.9=3, 3.6/3841=3, 3824/5.2=2...(9) HD3 PRO 58 + QB ALA 63 OK 10 100 - 10 - 8.4/863=1 HA GLU 113 - QB ALA 417 poor 10 49 - 20 - 3842/4.7=4, 3.6/3841=3, 575/2.9=3, 3824/5.3=2...(7) HD2 PRO 97 - QB ALA 363 lone 9 100 - 9 - 3.8/920=1 HD2 PRO 97 - QB ALA 63 lone 9 100 - 9 - 3.8/920=1 HA2 GLY 94 - QB ALA 363 poor 7 63 - 11 - 3309/3.6=1, ~178=1 HA2 GLY 94 - QB ALA 63 poor 7 63 - 10 - 3309/3.6=1, ~178=1 HD3 PRO 112 - QB ALA 117 poor 6 59 - 10 - 575/2.9=2, 1623/4.7=2, 3938/5.6=1, 975/5.2=1 HD3 PRO 112 - QB ALA 417 lone 6 59 - 10 - 1623/4.7=2, 575/2.9=2, 3938/6.1=1 HD2 PRO 97 - QB ALA 417 lone 5 64 - 8 - 1758/6.5=1, 575/2.9=1 HD2 PRO 97 - QB ALA 117 lone 5 64 - 8 - 575/2.9=1, 1758/6.9=1 HA GLU 54 - QB ALA 417 lone 4 54 - 7 - 575/2.9=1 HA3 GLY 110 - QB ALA 117 lone 4 64 - 6 - 3938/5.6=1 HA GLU 54 - QB ALA 363 lone 4 92 - 4 - 2186/2.9=1 HA GLU 54 - QB ALA 117 lone 4 54 - 7 - 575/2.9=1 HA ARG 66 - QB ALA 417 lone 4 52 - 7 - 575/2.9=1 HA GLU 54 - QB ALA 63 lone 4 92 - 4 - 2186/2.9=1 HA VAL 104 - QB ALA 117 lone 4 48 - 7 - 3586/5.5=2, 3938/5.6=1 HA ARG 66 - QB ALA 117 lone 3 52 - 7 - HA3 GLY 110 - QB ALA 417 lone 3 64 - 5 - HA VAL 104 - QB ALA 417 lone 3 48 - 7 - 3586/5.9=2, 3938/6.1=1 HA LYS 80 - QB ALA 63 lone 3 68 - 4 - HD3 PRO 98 - QB ALA 417 lone 3 48 - 6 - HA LYS 80 - QB ALA 363 lone 3 68 - 4 - HD3 PRO 98 - QB ALA 117 lone 3 48 - 5 - HD3 PRO 98 - QB ALA 363 lone 3 85 - 3 - HD3 PRO 98 - QB ALA 63 lone 3 85 - 3 - HA GLU 81 - QB ALA 117 lone 3 51 - 5 - 3.6/3904=1 HA GLU 81 - QB ALA 417 lone 3 51 - 5 - 3.6/3904=1 HA VAL 104 - QB ALA 63 lone 2 85 - 3 - HA VAL 104 - QB ALA 363 lone 2 85 - 3 - HA ARG 48 - QB ALA 363 lone 2 87 - 3 - 5.4/1974=1 HA ARG 48 - QB ALA 63 lone 2 87 - 3 - 5.4/1974=1 HA GLU 81 - QB ALA 363 lone 2 89 - 2 - HA GLU 81 - QB ALA 63 lone 2 89 - 2 - HA3 GLY 110 - QB ALA 363 lone 1 100 - 1 - HD2 PRO 40 - QB ALA 363 lone 2 60 - 3 - HA3 GLY 110 - QB ALA 63 lone 1 100 - 1 - HA ARG 48 - QB ALA 117 lone 1 49 - 3 - 2001/5.2=1 HA ARG 48 - QB ALA 417 lone 1 49 - 3 - HD2 PRO 40 - QB ALA 63 lone 1 60 - 2 - HA2 GLY 94 - QB ALA 117 lone 1 33 - 4 - HA2 GLY 94 - QB ALA 417 lone 1 33 - 4 - HA LYS 80 - QB ALA 117 lone 1 36 - 3 - HA LYS 80 - QB ALA 417 lone 1 36 - 3 - HD2 PRO 126 - QB ALA 117 lone 1 62 - 2 - HD2 PRO 126 - QB ALA 417 lone 1 62 - 2 - HD2 PRO 40 - QB ALA 417 lone 1 31 - 3 - HD2 PRO 40 - QB ALA 117 lone 1 31 - 3 - HD2 PRO 126 - QB ALA 363 lone 1 99 - 1 - HD2 PRO 126 - QB ALA 63 lone 1 99 - 1 - QA GLY 128 - QB ALA 363 lone 0 78 - 0 - QA GLY 128 - QB ALA 63 lone 0 78 - 0 - QA GLY 128 - QB ALA 117 lone 0 43 - 1 - QA GLY 128 - QB ALA 417 lone 0 43 - 1 - Peak 1697 from c13no.peaks (8.13, 1.55, 18.36 ppm; 2.97 A): 6 out of 20 assignments used, quality = 0.95: H GLN 64 + QB ALA 63 OK 73 99 - 73 - 3.6=58, 4.6/900=7, 393/2.1=6, 2.9/155=4...(9) H GLN 64 + QB ALA 363 OK 46 99 - 46 - 911=13, 180/2.9=6, 3.6/154=4, 4.6/934=3...(15) H LEU 62 + QB ALA 63 OK 37 92 - 40 - 5.8=13, 4.6/900=7, 876/2.1=3, 889/5.8=3...(12) H LEU 62 + QB ALA 363 OK 30 92 - 33 - 176/2.9=6, 4.6/900=3, 876/2.1=3, 889/5.7=3...(17) H LEU 93 + QB ALA 363 OK 13 100 - 13 - 1173/5.7=1, 179/2.9=1 H LEU 93 + QB ALA 63 OK 12 100 - 12 - 1173/5.8=1, 179/2.9=1 H LEU 45 - QB ALA 363 lone 7 73 - 9 - 3.6/2321=1, 179/2.9=1 H LEU 45 - QB ALA 63 lone 6 73 - 9 - 3.6/2321=1, 179/2.9=1 H GLN 64 - QB ALA 117 lone 4 62 - 6 - 392/2.1=2, 180/2.9=1 H GLN 64 - QB ALA 417 lone 4 62 - 6 - 392/2.1=2, 180/2.9=1 H LEU 62 - QB ALA 117 lone 3 54 - 5 - 1661/4.7=1 H LEU 62 - QB ALA 417 lone 3 54 - 5 - 1661/4.7=1, 176/2.9=1 H LEU 93 - QB ALA 117 lone 3 64 - 4 - 3923/5.6=1 H LEU 93 - QB ALA 417 lone 2 64 - 4 - 3923/6.1=1 HE1 HIS 51 - QB ALA 363 lone 1 76 - 1 - HE1 HIS 51 - QB ALA 63 lone 1 76 - 1 - H LEU 45 - QB ALA 117 lone 0 40 - 1 - H LEU 45 - QB ALA 417 lone 0 40 - 1 - HE1 HIS 51 - QB ALA 117 lone 0 41 - 1 - HE1 HIS 51 - QB ALA 417 lone 0 41 - 1 - Peak 1698 from c13no.peaks (8.65, 1.55, 18.36 ppm; 4.00 A): 6 out of 12 assignments used, quality = 0.93: H LEU 65 + QB ALA 63 OK 54 81 - 67 - 6.2=26, 4.6/911=12, 3.6/2062=5, 202/2.9=5...(23) H LEU 65 + QB ALA 363 OK 51 81 - 64 - 934=12, 181/3.6=8, 4.6/911=7, 202/2.9=5...(28) H ARG 66 + QB ALA 63 OK 33 68 - 48 - 8.0=13, 2319/2.1=12, 4.5/934=7, 181/3.6=4...(17) H ARG 66 + QB ALA 363 OK 28 68 - 41 - 2319/2.1=13, 4.5/934=6, 181/3.6=4, 3.0/1696=3...(17) HE ARG 44 + QB ALA 363 OK 23 89 - 26 - 654=5, 181/3.6=3, 2315/5.7=2, 2344/5.4=2...(11) HE ARG 44 + QB ALA 63 OK 21 89 - 24 - 654=5, 181/3.6=3, 2315/5.8=2, 2306/5.8=1...(10) H LEU 65 - QB ALA 417 lone 3 45 - 7 - 202/2.9=1 H LEU 65 - QB ALA 117 lone 3 45 - 7 - 202/2.9=1 H ARG 66 - QB ALA 417 lone 2 36 - 5 - H ARG 66 - QB ALA 117 lone 2 36 - 4 - HE ARG 44 - QB ALA 117 lone 1 51 - 1 - HE ARG 44 - QB ALA 417 lone 1 51 - 1 - Peak 1699 from c13no.peaks (7.75, 1.55, 18.36 ppm; 2.64 A): 5 out of 24 assignments used, quality = 0.87: H ALA 63 + QB ALA 63 OK 57 73 - 78 - 2.9=73, 4.6/911=4, ~900=3, 905/5.8=2...(8) H ALA 117 + QB ALA 117 OK 48 61 - 78 - 2.9=73, 574/3.6=6, 1294/4.7=5, ~1296=3...(6) H ALA 63 + QB ALA 363 OK 25 73 - 34 - 900=8, 2.9/154=4, 180/3.6=3, 2318/2.1=3...(14) H ALA 117 + QB ALA 417 OK 16 61 - 26 - 1296=7, 578/2.1=4, 574/3.6=3, 1294/4.7=3...(8) H ALA 117 + QB ALA 363 OK 10 99 - 10 - 1296=2, 1299/5.7=2, 577/2.1=2 H ALA 117 - QB ALA 63 lone 10 99 - 10 - 1296=2, 1299/5.8=2, 577/2.1=2 H GLU 90 - QB ALA 363 lone 7 100 - 7 - H GLU 90 - QB ALA 63 lone 6 100 - 6 - H GLY 94 - QB ALA 363 lone 3 76 - 3 - H GLY 94 - QB ALA 63 lone 2 76 - 3 - H GLU 90 - QB ALA 417 lone 2 63 - 3 - H GLU 90 - QB ALA 117 lone 2 63 - 3 - H HIS 51 - QB ALA 363 lone 2 65 - 2 - H HIS 51 - QB ALA 63 lone 1 65 - 2 - H ALA 63 - QB ALA 417 lone 1 40 - 3 - H ALA 63 - QB ALA 117 lone 1 40 - 3 - H GLY 94 - QB ALA 417 lone 1 41 - 1 - H GLY 94 - QB ALA 117 lone 1 41 - 1 - H VAL 77 - QB ALA 363 lone 0 60 - 1 - H VAL 77 - QB ALA 63 lone 0 60 - 1 - H VAL 77 - QB ALA 417 lone 0 31 - 1 - H VAL 77 - QB ALA 117 lone 0 31 - 1 - H HIS 51 - QB ALA 417 lone 0 35 - 0 - H HIS 51 - QB ALA 117 lone 0 35 - 0 - Peak 1705 from c13no.peaks (7.32, 1.43, 19.52 ppm; 4.38 A): 0 out of 2 assignments used, low quality = 0.00: H TRP 72 - QB ALA 355 lone 6 78 - 7 - 1771/5.3=2, 4.0/1710=2 H TRP 72 - QB ALA 55 lone 5 78 - 7 - 1771/5.5=2, 4.0/1710=1 Peak 1706 from c13no.peaks (7.39, 1.43, 19.52 ppm; 4.30 A): 0 out of 6 assignments used, low quality = 0.00: H GLU 67 - QB ALA 355 lone 5 99 - 5 - 3.4/1710=1 H GLU 67 - QB ALA 55 lone 5 99 - 5 - 3.4/1710=1 QE PHE 47 - QB ALA 355 lone 2 68 - 2 - QE PHE 47 - QB ALA 55 lone 2 68 - 2 - HH2 TRP 72 - QB ALA 55 lone 1 100 - 1 - HH2 TRP 72 - QB ALA 355 lone 1 100 - 1 - Peak 1707 from c13no.peaks (7.72, 1.43, 19.52 ppm; 3.50 A): 2 out of 8 assignments used, quality = 0.99: H THR 56 + QB ALA 55 OK 98 100 - 98 - 3.6=95, 154/2.9=13, 3.0/2106=10, 155/2.1=10...(15) H THR 56 + QB ALA 355 OK 61 100 - 61 - 817=17, 154/2.9=10, 3.0/2106=8, 3.6/106=8...(19) H HIS 51 - QB ALA 355 OK 21 99 - 21 - ~602=3, 153/2.9=3, 2125/2.1=2, 6.5/247=2...(8) H HIS 51 - QB ALA 55 OK 20 99 - 20 - ~602=3, 153/2.9=3, 6.5/247=2, 2125/2.1=2...(8) H ALA 63 - QB ALA 355 OK 15 97 - 16 - 6.0/2112=3, 2125/2.1=2, 153/2.9=1, 7.7/893=1...(6) H ALA 63 - QB ALA 55 OK 15 97 - 15 - 6.0/2112=3, 2125/2.1=2, 389/4.6=1, 153/2.9=1...(6) H GLU 90 - QB ALA 355 lone 1 60 - 2 - H GLU 90 - QB ALA 55 lone 1 60 - 2 - Peak 1708 from c13no.peaks (8.42, 1.43, 19.52 ppm; 3.16 A): 4 out of 8 assignments used, quality = 0.95: H ALA 55 + QB ALA 55 OK 81 81 - 100 - 2.9=100 H ALA 55 + QB ALA 355 OK 40 81 - 50 - 811=12, 3.0/106=8, 2126/2.1=7, 154/3.6=5...(20) H GLU 54 + QB ALA 55 OK 40 90 - 44 - 5.7=17, 4.4/2077=5, 4.7/1709=4, 3.0/2113=3...(16) H GLU 54 + QB ALA 355 OK 32 90 - 36 - 4.4/2077=6, 4.7/811=4, 4.7/1709=3, 3.0/2113=2...(17) H GLU 53 - QB ALA 55 OK 20 65 - 30 - 8.4=5, 4.5/2077=5, 3.9/1709=5, 4.6/247=3...(12) H GLU 53 - QB ALA 355 OK 19 65 - 29 - 4.5/2077=6, 3.9/1709=5, 4.6/247=3, 8.9/106=2...(12) H ARG 44 - QB ALA 355 lone 2 100 - 2 - H ARG 44 - QB ALA 55 lone 2 100 - 2 - Peak 1709 from c13no.peaks (1.96, 1.43, 19.52 ppm; 3.54 A): 2 out of 30 assignments used, quality = 0.63: HB2 GLU 53 + QB ALA 55 OK 41 97 - 42 - 2.5/2077=12, 7.3=11, ~810=4, 2082/5.5=4...(13) HB2 GLU 53 + QB ALA 355 OK 38 97 - 39 - 2.5/2077=13, 2082/5.3=4, ~810=4, 2096/3.6=3...(17) QB ARG 70 - QB ALA 355 lone 7 92 - 7 - 6.2/1705=4 QB ARG 70 - QB ALA 55 lone 6 92 - 7 - 6.2/1705=4 HB VAL 104 - QB ALA 355 lone 4 100 - 4 - HB VAL 104 - QB ALA 55 lone 4 100 - 4 - HB3 PRO 98 - QB ALA 355 lone 4 71 - 5 - 2.3/3448=1 HB3 PRO 98 - QB ALA 55 lone 3 71 - 5 - 2.3/3448=1 HB2 LEU 65 - QB ALA 355 lone 3 89 - 3 - 6.9/1706=2 HB2 LEU 65 - QB ALA 55 lone 3 89 - 3 - 6.9/1706=2 HB2 PRO 109 - QB ALA 355 lone 3 65 - 4 - 1.8/2112=1 HB2 PRO 109 - QB ALA 55 lone 3 65 - 4 - 1.8/2112=1 QB ARG 123 - QB ALA 355 lone 2 97 - 2 - QB ARG 123 - QB ALA 55 lone 2 97 - 2 - HB3 PRO 126 - QB ALA 355 lone 2 87 - 2 - HB3 PRO 126 - QB ALA 55 lone 2 87 - 2 - QG PRO 75 - QB ALA 355 lone 1 76 - 2 - QG PRO 75 - QB ALA 55 lone 1 76 - 2 - HB3 GLU 81 - QB ALA 355 lone 1 73 - 2 - HB3 GLU 81 - QB ALA 55 lone 1 73 - 2 - HB3 GLN 101 - QB ALA 55 lone 1 95 - 1 - HB3 GLN 101 - QB ALA 355 lone 1 95 - 1 - QB GLU 76 - QB ALA 355 lone 1 65 - 1 - QB GLU 76 - QB ALA 55 lone 1 65 - 1 - HG LEU 118 - QB ALA 355 lone 1 60 - 1 - HG LEU 118 - QB ALA 55 lone 1 60 - 1 - HG LEU 122 - QB ALA 355 lone 1 60 - 1 - HG LEU 122 - QB ALA 55 lone 1 60 - 1 - HB3 GLU 125 - QB ALA 355 lone 0 63 - 1 - HB3 GLU 125 - QB ALA 55 lone 0 63 - 1 - Peak 1710 from c13no.peaks (2.14, 1.43, 19.52 ppm; 3.51 A): 8 out of 20 assignments used, quality = 0.92: QG GLU 53 + QB ALA 355 OK 55 99 - 56 - 2077=20, 2.5/1709=8, 814/3.6=6, 2078/5.3=5...(24) QG GLU 53 + QB ALA 55 OK 51 99 - 51 - 2077=18, 2.5/1709=9, 814/3.6=6, 2078/5.5=4...(16) HB3 GLN 64 + QB ALA 355 OK 18 100 - 18 - 4.6/918=3, 4.6/927=3, 814/3.6=1, 1766/5.3=1...(6) HB2 GLU 60 + QB ALA 355 OK 18 85 - 21 - 4.2/893=5, 4.0/864=4, 5.7/2112=4, 2236/5.3=2...(8) HB3 GLN 64 + QB ALA 55 OK 17 100 - 18 - 4.6/918=3, 4.6/927=3, 814/3.6=1, 1766/5.5=1...(6) HB2 GLU 60 + QB ALA 55 OK 17 85 - 21 - 4.2/893=5, 4.0/864=4, 5.7/2112=4, 2236/5.5=2...(8) QB GLN 71 + QB ALA 355 OK 11 100 - 11 - 4.0/1705=8 QB GLN 71 + QB ALA 55 OK 11 100 - 11 - 4.0/1705=8 QB GLU 67 - QB ALA 355 lone 7 76 - 10 - 3.4/1706=6 QB GLU 67 - QB ALA 55 lone 7 76 - 9 - 3.4/1706=6 HB2 LEU 68 - QB ALA 355 lone 5 87 - 6 - 7.0/1706=2 HB2 LEU 68 - QB ALA 55 lone 5 87 - 6 - 7.0/1706=2 QG GLU 90 - QB ALA 355 lone 2 100 - 2 - QG GLU 90 - QB ALA 55 lone 2 100 - 2 - HB2 LEU 118 - QB ALA 355 lone 1 73 - 2 - HB2 LEU 118 - QB ALA 55 lone 1 73 - 2 - HG3 MET 83 - QB ALA 355 lone 1 100 - 1 - HG3 MET 83 - QB ALA 55 lone 1 100 - 1 - QB GLU 85 - QB ALA 355 lone 1 78 - 1 - QB GLU 85 - QB ALA 55 lone 1 78 - 1 - Peak 1711 from c13no.peaks (0.59, 1.61, 20.52 ppm; 4.09 A): 2 out of 6 assignments used, quality = 0.51: QD2 LEU 65 + QB ALA 395 OK 31 99 - 32 - 2.1/1712=10, 2402/3.6=4, 2409/1728=2, 272/1723=2...(9) QD2 LEU 65 + QB ALA 95 OK 29 99 - 29 - 2.1/1712=9, 2402/3.6=3, 2409/1728=2, 272/1723=2...(8) HG2 ARG 44 - QB ALA 395 poor 10 95 - 10 - HG2 ARG 44 - QB ALA 95 poor 10 95 - 10 - ?HB3 LEU 73 - QB ALA 395 lone 6 82 - 8 - 1113/2.9=4 ?HB3 LEU 73 - QB ALA 95 lone 6 82 - 7 - 1113/2.9=3 Peak 1712 from c13no.peaks (0.76, 1.61, 20.52 ppm; 3.86 A): 2 out of 12 assignments used, quality = 0.48: QD1 LEU 65 + QB ALA 395 OK 29 98 - 30 - 2.1/1711=11, 2395/3.6=3, 2401/1728=2, 2395/9.0=2...(8) QD1 LEU 65 + QB ALA 95 OK 27 98 - 27 - 2.1/1711=10, 2395/3.6=3, 2401/1728=2, 271/1723=2...(8) ?HB3 LEU 73 - QB ALA 395 lone 9 96 - 9 - 149/9.0=1 QD1 LEU 87 - QB ALA 395 poor 8 76 - 11 - 843/2.1=2, ~847=1, ~840=1, ~350=1 QD1 LEU 87 - QB ALA 95 poor 8 76 - 11 - 843/2.1=2, ~847=1, ~840=1, ~350=1 ?HB3 LEU 73 - QB ALA 95 lone 7 96 - 8 - QD2 LEU 89 - QB ALA 395 lone 6 71 - 9 - 6.1/1716=2, 4.8/1725=1 QD2 LEU 89 - QB ALA 95 lone 6 71 - 8 - 6.1/1716=2, 4.8/1725=1 HG LEU 73 - QB ALA 395 lone 5 60 - 8 - 3.0/1711=2, ~1113=2 HG LEU 73 - QB ALA 95 lone 5 60 - 8 - 3.0/1711=2, ~1113=1 QD1 LEU 84 - QB ALA 95 lone 2 76 - 3 - QD1 LEU 84 - QB ALA 395 lone 2 76 - 3 - Peak 1713 from c13no.peaks (2.79, 1.61, 20.52 ppm; 3.70 A): 2 out of 10 assignments used, quality = 0.81: QB TYR 52 + QB ALA 395 OK 57 100 - 57 - 3.4/1727=12, 2.1/246=10, 2059=8, 5.3/1718=7...(20) QB TYR 52 + QB ALA 95 OK 56 100 - 56 - 3.4/1727=12, 2.1/246=10, 2059=8, 5.3/1718=7...(19) HD3 ARG 78 - QB ALA 395 lone 8 89 - 9 - 2810/1718=2, 1114/2.9=1 HD3 ARG 78 - QB ALA 95 lone 8 89 - 9 - 2810/1718=2, 1114/2.9=1 HB3 TRP 72 - QB ALA 395 poor 7 68 - 10 - 2633=1, 1.8/2635=1, 3.8/223=1, 1114/2.9=1 HB3 TRP 72 - QB ALA 95 lone 7 68 - 10 - 2633=1, 1.8/2635=1, 3.8/223=1, 1114/2.9=1 HB2 ASP 120 - QB ALA 395 lone 3 92 - 3 - 1749/5.8=1 HB2 ASP 120 - QB ALA 95 lone 2 92 - 3 - 1749/5.6=1 HB2 ASP 37 - QB ALA 395 lone 2 100 - 2 - HB2 ASP 37 - QB ALA 95 lone 2 100 - 2 - Peak 1714 from c13no.peaks (3.27, 1.61, 20.52 ppm; 4.71 A): 2 out of 10 assignments used, quality = 0.84: HB2 PHE 50 + QB ALA 395 OK 60 97 - 62 - 4.4/1723=15, 2.5/1722=12, 6.0/1718=10, 2012=7...(17) HB2 PHE 50 + QB ALA 95 OK 59 97 - 61 - 4.4/1723=15, 2.5/1722=12, 6.0/1718=10, 2012=7...(17) HB2 PHE 47 - QB ALA 395 lone 9 100 - 9 - HB2 PHE 47 - QB ALA 95 lone 9 100 - 9 - QD ARG 46 - QB ALA 395 lone 5 90 - 5 - QD ARG 46 - QB ALA 95 lone 5 90 - 5 - HD2 ARG 108 - QB ALA 395 lone 4 100 - 4 - ~1115=2 HD2 ARG 108 - QB ALA 95 lone 4 100 - 4 - ~1115=2 QD ARG 103 - QB ALA 95 lone 3 68 - 4 - QD ARG 103 - QB ALA 395 lone 3 68 - 4 - Peak 1715 from c13no.peaks (3.80, 1.61, 20.52 ppm; 4.36 A): 3 out of 22 assignments used, quality = 1.00: HA2 GLY 94 + QB ALA 95 OK 98 98 - 100 - 4.4=100 HA2 GLY 94 + QB ALA 395 OK 64 98 - 66 - 3.6/1111=10, 3.0/1725=10, 4.9/400=7, ~423=7...(24) HD2 PRO 97 + QB ALA 95 OK 53 81 - 65 - 5.9=41, 4.8/1721=11, 5.3/3311=10, 3.0/3394=8...(10) HD2 PRO 97 - QB ALA 395 OK 44 81 - 54 - 5.3/3311=9, 3.0/3394=8, 3413/5.8=7, 4.8/1721=6...(17) HA ARG 66 - QB ALA 395 OK 22 100 - 22 - 6.3/1711=5, 6.3/1712=4, 2.5/3310=3, 183=1 HA ARG 66 - QB ALA 95 OK 20 100 - 20 - 6.3/1711=5, 6.3/1712=4, 2.5/3310=3, 183=1 HA VAL 104 - QB ALA 395 OK 15 100 - 15 - 3590/5.8=5, 1751/5.8=2, 3340/5.8=2, 3336/5.8=1 HA VAL 104 - QB ALA 95 OK 15 100 - 15 - 3590/5.6=5, 1751/5.6=2, 3340/5.9=1, 3341/4.6=1 HA LEU 62 - QB ALA 395 OK 14 90 - 15 - 3.0/1726=2, 4.6/3310=1, 1852/3.6=1, 6.5/1726=1 HD3 PRO 58 - QB ALA 395 OK 13 87 - 16 - 2162/3.6=2, 2161/246=1, 2161/246=1, 2162/9.0=1 HA LEU 62 - QB ALA 95 OK 12 90 - 14 - 3.0/1726=2, 1852/3.6=1, 4.6/3310=1, 943/4.4=1 HD3 PRO 58 - QB ALA 95 OK 12 87 - 14 - 2162/3.6=2, 2161/246=1, 2161/246=1 HD3 PRO 112 - QB ALA 395 lone 8 98 - 9 - 3759/7.9=1 HD3 PRO 112 - QB ALA 95 lone 8 98 - 9 - 3759/7.6=1 HA LYS 80 - QB ALA 395 lone 8 99 - 8 - 3.0/3310=1, 283=1 HA LYS 80 - QB ALA 95 lone 8 99 - 8 - 3.0/3310=1, 283=1 HA GLU 113 - QB ALA 395 lone 5 100 - 5 - HA GLU 113 - QB ALA 95 lone 4 100 - 4 - HA3 GLY 110 - QB ALA 395 lone 2 78 - 3 - HA3 GLY 110 - QB ALA 95 lone 2 78 - 3 - HD2 PRO 126 - QB ALA 395 lone 1 71 - 2 - HD2 PRO 126 - QB ALA 95 lone 1 71 - 2 - Peak 1716 from c13no.peaks (4.02, 1.61, 20.52 ppm; 3.60 A): 4 out of 14 assignments used, quality = 0.57: HA PHE 92 + QB ALA 395 OK 23 63 - 36 - 3.0/1728=8, 3232=5, 3.6/1726=4, 3.7/1721=3...(13) HA PHE 92 + QB ALA 95 OK 23 63 - 36 - 3.0/1728=7, 3232=4, 3.6/1726=4, 3.7/1721=3...(12) HA GLU 90 + QB ALA 395 OK 15 89 - 17 - 6.9/1728=3, ~3204=2, 8.1/1719=2, 3.0/1725=2...(7) HA GLU 90 + QB ALA 95 OK 15 89 - 16 - 6.9/1728=3, ~3204=2, 8.1/1719=2, 3.0/1725=2...(7) HD2 PRO 75 - QB ALA 395 lone 6 81 - 7 - ~1115=3 HD2 PRO 75 - QB ALA 95 lone 5 81 - 7 - ~1115=3 HA ALA 43 - QB ALA 395 lone 4 65 - 6 - HA ALA 43 - QB ALA 95 lone 4 65 - 6 - HA ILE 100 - QB ALA 95 lone 4 97 - 4 - 3461/5.9=1 HA ILE 100 - QB ALA 395 lone 4 97 - 4 - 3461/6.2=1 HB3 SER 79 - QB ALA 395 lone 1 73 - 1 - HB3 SER 79 - QB ALA 95 lone 1 73 - 1 - HB3 SER 111 - QB ALA 95 lone 1 65 - 2 - HB3 SER 111 - QB ALA 395 lone 1 65 - 2 - Peak 1717 from c13no.peaks (4.12, 1.61, 20.52 ppm; 4.26 A): 6 out of 16 assignments used, quality = 0.94: HA PHE 50 + QB ALA 395 OK 49 90 - 55 - 3.0/1714=10, 5.4/1718=10, 5.6/1723=9, 3.7/1722=8...(15) HA PHE 50 + QB ALA 95 OK 49 90 - 54 - 3.0/1714=10, 5.4/1718=10, 5.6/1723=9, 3.7/1722=8...(15) HA TYR 52 + QB ALA 395 OK 42 73 - 58 - 3.0/1727=17, 2.5/1713=15, 5.3/1718=10, 3.7/246=9...(14) HA TYR 52 + QB ALA 95 OK 42 73 - 57 - 3.0/1727=17, 2.5/1713=14, 5.3/1718=10, 3.7/246=9...(13) HA GLN 64 + QB ALA 395 OK 18 100 - 18 - 6.1/1711=5, 6.1/1712=4, 2.9/1726=2 HA GLN 64 + QB ALA 95 OK 17 100 - 17 - 6.1/1711=5, 6.1/1712=3, 2.9/1726=2 HA ALA 63 - QB ALA 395 poor 8 73 - 11 - 8.3/1711=2, 3.6/1726=2, 8.3/1712=2 HA ALA 63 - QB ALA 95 lone 7 73 - 10 - 8.3/1711=2, 3.6/1726=2, 8.3/1712=2 HA ARG 74 - QB ALA 395 lone 6 99 - 6 - 3.8/1716=2, 6.4/1712=1 HA ARG 74 - QB ALA 95 lone 6 99 - 6 - 3.8/1716=2 HD2 PRO 112 - QB ALA 395 lone 5 99 - 5 - HD2 PRO 112 - QB ALA 95 lone 5 99 - 5 - HA ALA 102 - QB ALA 395 lone 5 99 - 5 - 8.4/1720=1 HA GLU 99 - QB ALA 395 lone 5 68 - 7 - 6.4/3394=3 HA ALA 102 - QB ALA 95 lone 5 99 - 5 - 8.4/1720=1 HA GLU 99 - QB ALA 95 lone 5 68 - 7 - 6.4/3394=3 Peak 1718 from c13no.peaks (4.73, 1.61, 20.52 ppm; 3.68 A): 2 out of 2 assignments used, quality = 0.67: HA HIS 51 + QB ALA 395 OK 43 100 - 43 - 3.6/1727=11, 5.3/1713=5, 3.0/2046=4, 6.0/1714=4...(15) HA HIS 51 + QB ALA 95 OK 42 100 - 43 - 3.6/1727=11, 5.3/1713=5, 3.0/2046=4, 6.0/1714=4...(15) Peak 1719 from c13no.peaks (6.45, 1.61, 20.52 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.67: HE22 GLN 91 + QB ALA 395 OK 43 99 - 44 - 446/2.9=11, 1162=11, 1.7/1064=10, ~416=6...(10) HE22 GLN 91 + QB ALA 95 OK 43 99 - 43 - 1162=11, 446/2.9=11, 1.7/1064=10, ~416=6...(10) Peak 1720 from c13no.peaks (6.70, 1.61, 20.52 ppm; 4.02 A): 6 out of 8 assignments used, quality = 0.82: HE21 GLN 91 + QB ALA 395 OK 30 65 - 45 - 1.7/1719=19, ~446=8, 1064=8, 416/2.1=5...(9) HE21 GLN 91 + QB ALA 95 OK 29 65 - 45 - 1.7/1719=18, 1064=8, ~446=8, 416/2.1=5...(8) HE22 GLN 101 + QB ALA 95 OK 28 93 - 30 - 447/2.9=5, 1.7/1724=5, 3302/4.4=4, 3306/4.4=4...(8) HE22 GLN 101 + QB ALA 395 OK 28 93 - 30 - 447/2.9=5, 1.7/1724=5, 3302/4.9=4, 3306/4.9=4...(9) HE22 GLN 105 + QB ALA 395 OK 17 100 - 17 - 447/2.9=3, 521/4.9=3, 1231/7.5=3, 433/5.8=2...(7) HE22 GLN 105 + QB ALA 95 OK 17 100 - 17 - 521/4.4=3, 447/2.9=3, 1231/8.0=2, 433/5.8=2...(7) HE22 GLN 71 - QB ALA 395 lone 1 71 - 2 - HE22 GLN 71 - QB ALA 95 lone 1 71 - 2 - Peak 1721 from c13no.peaks (6.94, 1.61, 20.52 ppm; 3.48 A): 2 out of 6 assignments used, quality = 0.97: H LEU 96 + QB ALA 95 OK 93 98 - 95 - 3.6=92, 4.6/1111=10, 4.8/3311=6, 1188/5.6=4...(13) H LEU 96 + QB ALA 395 OK 53 98 - 54 - 459/2.1=8, 445/2.9=8, 3.6/400=7, 4.8/3311=6...(21) QD PHE 92 - QB ALA 395 OK 31 68 - 46 - 2.2/160=7, 4.5/1728=6, 445/2.9=5, 3.7/1716=4...(19) QD PHE 92 - QB ALA 95 OK 30 68 - 43 - 2.2/160=7, 4.5/1728=5, 445/2.9=4, 3.7/1716=4...(14) HE22 GLN 59 - QB ALA 395 poor 6 57 - 10 - 1.7/1724=2, 445/2.9=1 HE22 GLN 59 - QB ALA 95 poor 6 57 - 10 - 1.7/1724=2, 445/2.9=1 Peak 1722 from c13no.peaks (7.03, 1.61, 20.52 ppm; 3.27 A): 6 out of 6 assignments used, quality = 0.90: QD PHE 50 + QB ALA 395 OK 46 100 - 46 - 2.2/1723=12, 278=12, 2.5/1714=6, 5.9/1718=4...(12) QD PHE 50 + QB ALA 95 OK 46 100 - 46 - 2.2/1723=12, 278=12, 2.5/1714=6, 5.9/1718=4...(12) QE PHE 92 + QB ALA 395 OK 25 78 - 32 - 160=5, 2.2/1721=4, 167/5.8=3, 6.5/1728=3...(12) HD2 HIS 51 + QB ALA 395 OK 23 97 - 23 - 4.8/1718=6, 6.1/1727=4, 4.0/2046=3, 4.0/2051=2...(8) QE PHE 92 + QB ALA 95 OK 22 78 - 29 - 160=5, 2.2/1721=4, 167/5.6=3, 3354/5.6=3...(9) HD2 HIS 51 + QB ALA 95 OK 22 97 - 23 - 4.8/1718=6, 6.1/1727=4, 4.0/2046=3, 4.0/2051=2...(8) Peak 1723 from c13no.peaks (7.31, 1.61, 20.52 ppm; 3.86 A): 2 out of 2 assignments used, quality = 0.62: QE PHE 50 + QB ALA 395 OK 39 89 - 44 - 2.2/1722=10, 267=10, 4.4/1714=6, 8.0/1718=3...(15) QE PHE 50 + QB ALA 95 OK 39 89 - 44 - 2.2/1722=10, 267=10, 4.4/1714=6, 8.0/1718=3...(15) Peak 1724 from c13no.peaks (7.63, 1.61, 20.52 ppm; 3.00 A): 2 out of 14 assignments used, quality = 0.97: H ALA 95 + QB ALA 95 OK 93 93 - 100 - 2.9=100 H ALA 95 + QB ALA 395 OK 48 93 - 52 - 1111=12, 448/2.1=7, 3.0/400=6, 445/3.6=5...(18) HE21 GLN 101 - QB ALA 395 OK 23 99 - 23 - 1.7/1720=4, 1202/5.8=3, 452/3.6=3, 1201/5.8=2...(8) HE21 GLN 101 - QB ALA 95 OK 22 99 - 22 - 1.7/1720=4, 1202/5.6=3, 452/3.6=2, 1201/5.6=2...(8) HE21 GLN 59 - QB ALA 395 OK 11 97 - 11 - 168/3.6=1, 849/5.8=1 HE21 GLN 59 - QB ALA 95 lone 9 97 - 10 - 168/3.6=1, 849/5.9=1 H GLY 57 - QB ALA 395 lone 4 96 - 5 - H GLY 57 - QB ALA 95 lone 4 96 - 4 - H PHE 47 - QB ALA 395 lone 3 78 - 4 - H PHE 47 - QB ALA 95 lone 3 78 - 4 - H LEU 122 - QB ALA 395 lone 2 89 - 3 - H LEU 122 - QB ALA 95 lone 2 89 - 2 - HE21 GLN 64 - QB ALA 395 lone 2 73 - 3 - HE21 GLN 64 - QB ALA 95 lone 2 73 - 3 - Peak 1725 from c13no.peaks (7.77, 1.61, 20.52 ppm; 4.07 A): 2 out of 10 assignments used, quality = 0.92: H GLY 94 + QB ALA 95 OK 73 99 - 74 - 5.8=34, 423/2.9=15, 434/2.1=10, 436/4.4=7...(20) H GLY 94 + QB ALA 395 OK 68 99 - 69 - 423/2.9=13, 1177=11, 434/2.1=8, 4.7/1111=7...(28) H GLU 90 - QB ALA 395 OK 20 81 - 25 - 3.0/1716=5, 7.5/1728=4, 407/2.1=4, ~3204=3...(7) H GLU 90 - QB ALA 95 OK 20 81 - 25 - 3.0/1716=5, 407/2.1=4, 7.5/1728=4, ~3204=3...(6) H ALA 61 - QB ALA 395 OK 13 81 - 16 - 423/2.9=2, 2.9/3310=2, 4.6/1726=1 H ALA 61 - QB ALA 95 OK 12 81 - 15 - 423/2.9=2, 2.9/3310=2, 3304/4.4=1, 3368/4.6=1 H ALA 117 - QB ALA 395 lone 8 99 - 8 - H ALA 117 - QB ALA 95 lone 8 99 - 8 - H VAL 77 - QB ALA 395 lone 6 95 - 6 - 423/2.9=1 H VAL 77 - QB ALA 95 lone 6 95 - 6 - 423/2.9=1 Peak 1726 from c13no.peaks (8.15, 1.61, 20.52 ppm; 4.90 A): 3 out of 8 assignments used, quality = 0.95: H LEU 93 + QB ALA 95 OK 74 96 - 77 - 8.0=23, 4.7/1728=11, 3.0/3274=10, 4.6/1725=9...(23) H LEU 93 + QB ALA 395 OK 70 96 - 73 - 4.7/1728=12, 3.0/3274=9, 4.6/1725=9, 3.6/1716=8...(26) HE1 HIS 51 + QB ALA 395 OK 35 96 - 37 - 6.4/1718=10, 7.5/1727=7, 5.3/2046=5, 4.2/1722=5...(8) HE1 HIS 51 - QB ALA 95 OK 35 96 - 36 - 6.4/1718=10, 7.5/1727=6, 5.3/2046=5, 4.2/1722=4...(8) H GLN 64 - QB ALA 395 OK 26 89 - 29 - 6.9/1711=5, 6.9/1712=4, 2.9/1717=3, 3309/4.9=2...(7) H GLN 64 - QB ALA 95 OK 24 89 - 27 - 6.9/1711=5, 6.9/1712=4, 2.9/1717=2, 3309/4.4=2...(6) H LEU 62 - QB ALA 395 OK 20 68 - 30 - 3309/4.9=2, 186/3.6=2, 3305/4.9=2, 422/5.8=2...(15) H LEU 62 - QB ALA 95 OK 19 68 - 28 - 3309/4.4=2, 3305/4.4=2, 186/3.6=2, 422/5.8=2...(13) Peak 1727 from c13no.peaks (8.30, 1.61, 20.52 ppm; 3.69 A): 2 out of 4 assignments used, quality = 0.80: H TYR 52 + QB ALA 395 OK 56 100 - 56 - 792=14, 3.6/1718=12, 3.4/1713=9, 4.6/246=5...(18) H TYR 52 + QB ALA 95 OK 55 100 - 55 - 792=14, 3.6/1718=12, 3.4/1713=9, 4.6/246=5...(18) H GLN 71 - QB ALA 395 lone 3 98 - 3 - H GLN 71 - QB ALA 95 lone 3 98 - 3 - Peak 1728 from c13no.peaks (9.16, 1.61, 20.52 ppm; 5.21 A): 2 out of 2 assignments used, quality = 0.91: H PHE 92 + QB ALA 395 OK 71 98 - 73 - 430/5.8=11, 3.0/1716=10, 7.0/1719=9, 426/2.9=9...(29) H PHE 92 + QB ALA 95 OK 67 98 - 69 - 430/5.8=11, 3.0/1716=10, 7.0/1719=9, 426/2.9=8...(26) Peak 1729 from c13no.peaks (1.52, 0.88, 20.20 ppm; 3.38 A): 6 out of 18 assignments used, quality = 0.93: QG ARG 108 + QG2 VAL 77 OK 47 98 - 48 - 2.5/1733=10, 2.5/1734=8, 3629=5, 2776/2.1=4...(16) QG ARG 108 + QG2 VAL 377 OK 46 98 - 48 - 2.5/1733=10, 2.5/1734=7, 3629=5, 2776/2.1=4...(16) HB3 ARG 78 + QG2 VAL 77 OK 45 98 - 46 - 6.4=15, 4.0/1738=6, 2776/2.1=4, 4.6/2766=4...(15) HB3 ARG 78 + QG2 VAL 377 OK 45 98 - 46 - 4.0/1738=5, 2776/2.1=4, 1026/4.2=4, 2785/5.7=4...(22) HG3 ARG 70 + QG2 VAL 377 OK 12 98 - 13 - 3.0/1733=1, 1019/4.0=1, 2776/2.1=1, 1.8/1730=1 HG3 ARG 70 + QG2 VAL 77 OK 12 98 - 12 - 3.0/1733=1, 2776/2.1=1, 1019/4.0=1, 1.8/1730=1 HB3 LYS 80 - QG2 VAL 377 lone 7 81 - 9 - 6.9/2766=2 HB3 LEU 68 - QG2 VAL 377 lone 7 100 - 7 - HB3 LEU 68 - QG2 VAL 77 lone 6 100 - 6 - HB3 LYS 80 - QG2 VAL 77 lone 6 81 - 7 - 6.9/2766=2 QB ALA 117 - QG2 VAL 377 lone 4 100 - 4 - QB ALA 117 - QG2 VAL 77 lone 4 100 - 4 - HB2 LEU 96 - QG2 VAL 377 lone 3 71 - 4 - HB2 LEU 96 - QG2 VAL 77 lone 3 71 - 4 - HB2 ARG 44 - QG2 VAL 377 lone 1 89 - 1 - HB2 ARG 44 - QG2 VAL 77 lone 1 89 - 1 - ?HB3 LEU 73 - QG2 VAL 377 lone 0 60 - 1 - ?HB3 LEU 73 - QG2 VAL 77 lone 0 60 - 1 - Peak 1730 from c13no.peaks (1.75, 0.88, 20.20 ppm; 2.96 A): 11 out of 28 assignments used, quality = 0.91: HB2 ARG 108 + QG2 VAL 77 OK 30 93 - 33 - 3.5/1733=6, 3.5/1734=5, 2.5/1729=4, 1.8/3645=3...(11) HG2 ARG 78 + QG2 VAL 377 OK 29 85 - 35 - 3.0/1729=4, ~2792=3, 1.8/2786=2, 4.9/1738=2...(17) HB2 ARG 108 + QG2 VAL 377 OK 29 93 - 31 - 3.5/1733=6, 3.5/1734=4, 2.5/1729=4, 1.8/3645=3...(11) HG2 ARG 78 + QG2 VAL 77 OK 29 85 - 34 - 7.0=8, 3.0/1729=4, 4.9/1738=3, ~2792=3...(13) HG3 PRO 109 + QG2 VAL 377 OK 17 100 - 17 - 3681/2.1=2, 2.3/1731=2, 2.3/3685=1, 8.6/1733=1 HG3 PRO 109 + QG2 VAL 77 OK 17 100 - 17 - 2.3/1731=1, 3681/2.1=1, 8.6/1733=1, 2.3/3685=1 QB LEU 84 + QG2 VAL 377 OK 16 99 - 16 - 3000/2.1=2, 2998=2, 3.3/1738=1, 2998/2.1=1 QB LEU 84 + QG2 VAL 77 OK 15 99 - 16 - 3000/2.1=2, 2998=2, 3.3/1738=1, 2998/2.1=1 QE MET 83 + QG2 VAL 377 OK 12 73 - 17 - 1638/2.1=7, 1647/4.2=2, 1644/3.2=1 QE MET 83 + QG2 VAL 77 OK 11 73 - 16 - 1638/2.1=7, 1647/4.0=2, 1644/3.2=1 HB2 LEU 86 + QG2 VAL 77 OK 10 92 - 11 - 2.9/1736=1, 344=1 HB2 LEU 86 - QG2 VAL 377 poor 10 92 - 10 - 2.9/1736=1 HG2 ARG 70 - QG2 VAL 377 lone 7 100 - 7 - 1.8/1729=1, 3.0/1733=1 HG2 ARG 70 - QG2 VAL 77 lone 7 100 - 7 - 1.8/1729=1, 3.0/1733=1 QD LYS 80 - QG2 VAL 377 lone 6 99 - 6 - 7.6/2766=1 QD LYS 80 - QG2 VAL 77 lone 5 99 - 5 - 7.6/2766=1 HG3 ARG 123 - QG2 VAL 377 lone 5 100 - 5 - HG3 ARG 123 - QG2 VAL 77 lone 5 100 - 5 - HG3 ARG 103 - QG2 VAL 377 lone 5 99 - 5 - HG3 ARG 103 - QG2 VAL 77 lone 5 99 - 4 - HB2 LEU 62 - QG2 VAL 377 lone 3 100 - 3 - HB2 LEU 62 - QG2 VAL 77 lone 2 100 - 2 - HB2 LEU 45 - QG2 VAL 377 lone 1 99 - 1 - HB2 LEU 45 - QG2 VAL 77 lone 1 99 - 1 - HG LEU 89 - QG2 VAL 377 lone 1 87 - 1 - HG LEU 89 - QG2 VAL 77 lone 1 87 - 1 - ?HB3 LEU 73 - QG2 VAL 377 lone 0 29 - 0 - ?HB3 LEU 73 - QG2 VAL 77 lone 0 29 - 0 - Peak 1731 from c13no.peaks (1.99, 0.88, 20.20 ppm; 3.61 A): 5 out of 32 assignments used, quality = 0.94: QB GLU 76 + QG2 VAL 77 OK 63 100 - 63 - 5.8=24, 3.4/1741=10, 4.0/1737=9, 2.5/2754=7...(16) QB GLU 76 + QG2 VAL 377 OK 56 100 - 56 - 3.4/1741=10, 4.0/1737=8, 2.5/2754=7, 2.5/1736=6...(22) QG PRO 75 + QG2 VAL 77 OK 33 99 - 33 - 8.0=9, 4.8/1741=7, 3.5/2694=3, 6.8/1737=3...(12) QG PRO 75 + QG2 VAL 377 OK 30 99 - 31 - 4.8/1741=7, 6.0/1739=3, 2.2/1735=3, 3.5/2694=3...(12) HB2 PRO 109 + QG2 VAL 377 OK 25 100 - 25 - 2.3/1730=2, 3689/2.1=2, 3689=2, 1.8/3685=2...(9) HB2 PRO 109 - QG2 VAL 77 OK 24 100 - 24 - 2.3/1730=2, 3689/2.1=2, 3689=2, 1.8/3685=2...(9) QB ARG 70 - QG2 VAL 377 lone 9 93 - 9 - 2.5/1729=2, 3.3/1733=2 QB ARG 123 - QG2 VAL 377 poor 9 85 - 10 - 3.4/1737=1, 4039=1 QB ARG 70 - QG2 VAL 77 lone 8 93 - 9 - 2.5/1729=2, 3.3/1733=1 QB ARG 123 - QG2 VAL 77 lone 8 85 - 10 - 3.4/1737=1, 4039=1 HB2 ARG 103 - QG2 VAL 377 lone 8 100 - 8 - HB2 ARG 103 - QG2 VAL 77 lone 8 100 - 8 - HB3 GLU 60 - QG2 VAL 377 lone 6 96 - 6 - 3.0/2777=2, 4.2/1737=2 HB3 GLU 60 - QG2 VAL 77 lone 6 96 - 6 - 3.0/2777=2, 4.2/1737=1 HB3 PRO 126 - QG2 VAL 377 lone 5 97 - 5 - QB GLN 82 - QG2 VAL 377 lone 5 99 - 5 - 5.4/2975=1 HB3 PRO 126 - QG2 VAL 77 lone 5 97 - 5 - QB GLN 82 - QG2 VAL 77 lone 5 99 - 5 - 5.4/2975=1 HB3 PRO 98 - QG2 VAL 377 lone 5 100 - 4 - HB3 PRO 98 - QG2 VAL 77 lone 4 100 - 4 - HG LEU 93 - QG2 VAL 377 lone 3 100 - 3 - HG LEU 93 - QG2 VAL 77 lone 3 100 - 3 - HB2 GLU 113 - QG2 VAL 377 lone 3 73 - 4 - HB2 GLU 113 - QG2 VAL 77 lone 3 73 - 4 - HB VAL 104 - QG2 VAL 377 lone 2 65 - 4 - HB VAL 104 - QG2 VAL 77 lone 2 65 - 4 - HB2 GLU 53 - QG2 VAL 377 lone 2 85 - 2 - HB2 GLU 53 - QG2 VAL 77 lone 2 85 - 2 - HB2 GLU 81 - QG2 VAL 377 lone 2 81 - 2 - HB2 GLU 81 - QG2 VAL 77 lone 2 81 - 2 - QB GLU 54 - QG2 VAL 377 lone 1 71 - 1 - QB GLU 54 - QG2 VAL 77 lone 1 71 - 1 - Peak 1732 from c13no.peaks (2.21, 0.88, 20.20 ppm; 2.82 A): 2 out of 14 assignments used, quality = 0.94: HB VAL 77 + QG2 VAL 77 OK 90 90 - 100 - 2.1=100 HB VAL 77 + QG2 VAL 377 OK 42 90 - 47 - 269=7, 2778/2.1=6, 3.0/670=5, 3.9/1737=5...(19) HB2 MET 83 - QG2 VAL 377 lone 7 95 - 8 - 3.0/2975=1, 2778/2.1=1, 4.1/1738=1 HB2 MET 83 - QG2 VAL 77 lone 7 95 - 7 - 3.0/2975=1, 2778/2.1=1 HG3 PRO 58 - QG2 VAL 377 lone 4 96 - 4 - HG3 PRO 58 - QG2 VAL 77 lone 4 96 - 4 - HG2 PRO 98 - QG2 VAL 377 lone 2 83 - 2 - HG2 PRO 98 - QG2 VAL 77 lone 2 83 - 2 - HG3 GLU 113 - QG2 VAL 377 lone 1 89 - 2 - HG3 GLU 113 - QG2 VAL 77 lone 1 89 - 2 - HG3 GLU 81 - QG2 VAL 377 lone 1 95 - 1 - HG3 GLU 81 - QG2 VAL 77 lone 1 95 - 1 - HG3 GLU 41 - QG2 VAL 377 lone 1 95 - 1 - HG3 GLU 41 - QG2 VAL 77 lone 1 95 - 1 - Peak 1733 from c13no.peaks (3.14, 0.88, 20.20 ppm; 3.93 A): 2 out of 6 assignments used, quality = 0.70: HD3 ARG 108 + QG2 VAL 77 OK 46 100 - 47 - 1.8/1734=12, 3640=8, 2.5/1729=7, 3640/2.1=5...(14) HD3 ARG 108 + QG2 VAL 377 OK 45 100 - 45 - 1.8/1734=12, 3640=7, 2.5/1729=7, 3640/2.1=4...(14) HD3 ARG 70 - QG2 VAL 377 lone 7 76 - 10 - 3.0/1729=2 HD3 ARG 70 - QG2 VAL 77 lone 7 76 - 9 - 3.0/1729=2 HA CYS 69 - QG2 VAL 377 lone 2 71 - 3 - HA CYS 69 - QG2 VAL 77 lone 2 71 - 3 - Peak 1734 from c13no.peaks (3.28, 0.88, 20.20 ppm; 4.20 A): 4 out of 8 assignments used, quality = 0.83: HD2 ARG 108 + QG2 VAL 77 OK 53 100 - 53 - 1.8/1733=18, 3639=8, 2.5/1729=8, 3639/2.1=6...(15) HD2 ARG 108 + QG2 VAL 377 OK 51 100 - 51 - 1.8/1733=17, 2.5/1729=8, 3639=7, 3639/2.1=5...(15) HB2 PHE 47 + QG2 VAL 377 OK 14 100 - 14 - 4.6/1739=3, ~2761=2, 61/3.2=2, 1976/8.0=1 HB2 PHE 47 + QG2 VAL 77 OK 14 100 - 14 - 4.6/1739=3, ~2761=2, 61/3.2=2, 1976/7.9=1 HB2 PHE 50 - QG2 VAL 77 lone 6 89 - 7 - ~2771=4 HB2 PHE 50 - QG2 VAL 377 lone 6 89 - 6 - ~2771=4 QD ARG 46 - QG2 VAL 377 lone 3 78 - 3 - 8.3/1739=1 QD ARG 46 - QG2 VAL 77 lone 2 78 - 3 - 8.3/1739=1 Peak 1735 from c13no.peaks (4.01, 0.88, 20.20 ppm; 4.93 A): 4 out of 16 assignments used, quality = 0.93: HD2 PRO 75 + QG2 VAL 377 OK 54 99 - 54 - 5.6/1741=12, 4.8/1739=9, 3.6/2694=5, 304/4.0=4...(18) HB3 SER 79 + QG2 VAL 77 OK 49 97 - 51 - 8.3=21, 4.0/2766=10, 301/4.0=5, 3.0/670=4...(14) HD2 PRO 75 + QG2 VAL 77 OK 46 99 - 47 - 5.6/1741=11, 4.8/1739=8, 3.6/2694=5, 2.2/1731=5...(12) HB3 SER 79 + QG2 VAL 377 OK 46 97 - 47 - 4.0/2766=9, 2847/7.0=6, 301/4.2=5, 7.3/1738=4...(19) HA ILE 100 - QG2 VAL 377 OK 18 100 - 18 - 6.7/2777=3, 6.1/2777=1 HA ILE 100 - QG2 VAL 77 OK 17 100 - 17 - 6.7/2777=2, 6.1/2777=1 HA PHE 92 - QG2 VAL 377 OK 13 93 - 14 - 3231=3, ~2769=2, 304/4.0=1 HA PHE 92 - QG2 VAL 77 OK 13 93 - 13 - 3231=3, ~2769=2, 304/4.0=1 HA PRO 112 - QG2 VAL 377 poor 9 65 - 14 - 3.6/1272=1 HA PRO 112 - QG2 VAL 77 poor 8 65 - 13 - 3.6/1272=1 HB3 SER 111 - QG2 VAL 377 lone 8 95 - 9 - HB3 SER 111 - QG2 VAL 77 lone 8 95 - 8 - HA ARG 46 - QG2 VAL 377 poor 8 68 - 11 - 6.7/1739=3, 5.9/1734=2 HA ARG 46 - QG2 VAL 77 poor 7 68 - 10 - 6.7/1739=2, 5.9/1734=2 HA GLN 71 - QG2 VAL 377 poor 6 63 - 10 - 6.3/1729=1 HA GLN 71 - QG2 VAL 77 lone 6 63 - 10 - Peak 1736 from c13no.peaks (4.20, 0.88, 20.20 ppm; 4.31 A): 2 out of 16 assignments used, quality = 0.93: HA GLU 76 + QG2 VAL 77 OK 76 99 - 77 - 5.8=42, 3.0/1741=16, 3.6/1737=14, ~2770=8...(17) HA GLU 76 + QG2 VAL 377 OK 68 99 - 69 - 3.0/1741=16, 3.6/1737=12, 2757/4.0=8, ~2770=8...(21) HA LEU 86 - QG2 VAL 77 OK 24 97 - 25 - 3087/4.0=3, ~1093=2, 300/4.0=2, 2.9/344=2...(9) HA LEU 86 - QG2 VAL 377 OK 23 97 - 24 - 3087/4.0=3, ~1093=2, 300/4.2=2, 2.9/344=1...(9) HA ARG 103 - QG2 VAL 377 OK 10 87 - 12 - HA ARG 103 - QG2 VAL 77 OK 10 87 - 11 - HA GLU 67 - QG2 VAL 377 lone 7 96 - 8 - 4.0/2777=2 HA3 GLY 57 - QG2 VAL 377 lone 7 99 - 7 - 950/3.2=1 HA GLU 67 - QG2 VAL 77 lone 7 96 - 7 - 4.0/2777=2 HA3 GLY 57 - QG2 VAL 77 lone 7 99 - 7 - 950/3.2=1 HA GLU 60 - QG2 VAL 377 lone 6 76 - 9 - 3.6/1737=2, 4.2/2777=2 HA LEU 118 - QG2 VAL 377 lone 6 99 - 6 - HA LEU 118 - QG2 VAL 77 lone 6 99 - 6 - HA GLU 60 - QG2 VAL 77 lone 6 76 - 8 - 3.6/1737=2, 4.2/2777=2 HA2 GLY 39 - QG2 VAL 377 lone 1 97 - 1 - HA2 GLY 39 - QG2 VAL 77 lone 1 97 - 1 - Peak 1737 from c13no.peaks (7.79, 0.88, 20.20 ppm; 3.09 A): 4 out of 10 assignments used, quality = 0.92: H VAL 77 + QG2 VAL 77 OK 72 99 - 73 - 4.0=46, 1016/2.1=12, 2763/2.1=7, 3.0/265=7...(16) H VAL 77 + QG2 VAL 377 OK 61 99 - 62 - 1028=10, 1016/2.1=9, 302/3.2=7, 295/4.2=6...(25) H ALA 61 + QG2 VAL 377 OK 13 100 - 13 - 2774/2.1=2, 2763/2.1=2, 2772/3.2=1, 872/5.7=1 H ALA 61 + QG2 VAL 77 OK 12 100 - 12 - 2774/2.1=2, 2763/2.1=2, 2772/3.2=1, 872/5.7=1 H ARG 123 - QG2 VAL 377 poor 9 90 - 10 - 2774/2.1=1, 2763/2.1=1 H ARG 123 - QG2 VAL 77 poor 9 90 - 10 - 2774/2.1=1, 2763/2.1=1 H GLY 94 - QG2 VAL 377 lone 3 95 - 4 - H GLY 94 - QG2 VAL 77 lone 3 95 - 3 - H ALA 117 - QG2 VAL 377 lone 2 63 - 3 - H ALA 117 - QG2 VAL 77 lone 2 63 - 2 - Peak 1738 from c13no.peaks (8.04, 0.88, 20.20 ppm; 3.45 A): 3 out of 10 assignments used, quality = 0.92: H ARG 78 + QG2 VAL 77 OK 76 93 - 81 - 4.0=63, 1024/2.1=12, 3.6/265=7, 295/4.0=7...(16) H ARG 78 + QG2 VAL 377 OK 59 93 - 63 - 1024/2.1=10, 1027=8, 295/4.0=8, 3.6/670=6...(26) H ARG 108 + QG2 VAL 77 OK 21 73 - 29 - 6.2/1733=4, 4.3/1729=3, 6.2/1734=3, 3.9/3645=3...(9) H ARG 108 - QG2 VAL 377 OK 21 73 - 29 - 6.2/1733=3, 4.3/1729=3, 6.2/1734=3, 3.9/3645=3...(9) H LEU 84 - QG2 VAL 377 OK 20 99 - 20 - 1078/2.1=3, 2764/2.1=2, 2773/3.2=2, 3.6/2975=2...(6) H LEU 84 - QG2 VAL 77 OK 19 99 - 20 - 1078/2.1=3, 2764/2.1=2, 2773/3.2=2, 3.6/2975=2...(6) H CYS 49 - QG2 VAL 377 lone 9 95 - 10 - 4.6/1739=2 H CYS 49 - QG2 VAL 77 lone 9 95 - 9 - 4.6/1739=2 H GLY 106 - QG2 VAL 377 lone 3 68 - 5 - H GLY 106 - QG2 VAL 77 lone 3 68 - 5 - Peak 1739 from c13no.peaks (8.36, 0.88, 20.20 ppm; 4.73 A): 4 out of 4 assignments used, quality = 0.72: H ARG 74 + QG2 VAL 377 OK 39 98 - 40 - 292/6.8=7, 1004=6, 7.8/1741=6, 4.8/1735=4...(12) H ARG 74 + QG2 VAL 77 OK 34 98 - 34 - 292/6.5=7, 1004=5, 1004/2.1=3, 4.8/1735=3...(11) H ARG 48 + QG2 VAL 377 OK 17 97 - 17 - 4.6/1734=3, 135/4.2=2, 2716/7.9=1, 4.6/1738=1...(6) H ARG 48 + QG2 VAL 77 OK 16 97 - 17 - 4.6/1734=3, 135/4.0=2, 2716/7.9=1, 4.6/1738=1...(6) Peak 1741 from c13no.peaks (9.83, 0.88, 20.20 ppm; 4.24 A): 2 out of 2 assignments used, quality = 0.94: H GLU 76 + QG2 VAL 377 OK 76 100 - 76 - 294/4.0=16, 296/4.2=13, 2770/2.1=13, 4.5/1737=9...(24) H GLU 76 + QG2 VAL 77 OK 74 100 - 74 - 6.5=27, 294/4.0=16, 2770/2.1=13, 296/4.0=12...(18) Peak 1742 from c13no.peaks (0.54, -0.07, 21.49 ppm; 3.05 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + QD2 LEU 96 OK 100 100 - 100 - 2.1=100 QD1 LEU 96 + QD2 LEU 396 OK 89 100 - 89 - 3314=21, 2.1/932=11, 3322/2.1=8, 3.2/910=7...(59) ?HB3 LEU 73 - QD2 LEU 396 OK 26 76 - 34 - 3313/2.1=3, 911/3.1=3, 905/3.1=3, 1188/4.6=2...(9) ?HB3 LEU 73 - QD2 LEU 96 OK 25 76 - 33 - 3313/2.1=3, 911/3.2=3, 905/3.2=3, 1188/4.8=2...(9) Peak 1743 from c13no.peaks (0.91, -0.07, 21.49 ppm; 3.05 A): 4 out of 20 assignments used, quality = 1.00: HB3 LEU 96 + QD2 LEU 96 OK 92 98 - 94 - 3.2=90, 3.8/1189=7, 3.0/931=7, 3317/2.1=7...(12) HB3 LEU 96 + QD2 LEU 396 OK 82 98 - 83 - 3.2/3314=10, 1.8/910=9, 3.0/932=9, 908=9...(44) QG2 ILE 100 + QD2 LEU 396 OK 67 97 - 69 - 3465=20, 1609/2.1=12, 3.0/3472=10, 2.1/3464=7...(24) QG2 ILE 100 + QD2 LEU 96 OK 67 97 - 69 - 3465=20, 1609/2.1=12, 3.0/3472=10, 2.1/3464=7...(24) QD1 LEU 93 - QD2 LEU 396 OK 22 73 - 30 - ~3318=5, 3.9/3260=5, ~3265=4, ~3258=3...(12) QD1 LEU 93 - QD2 LEU 96 OK 21 73 - 29 - ~3318=5, 3.9/3260=5, ~3265=3, ~3258=3...(11) QD2 LEU 118 - QD2 LEU 396 OK 19 100 - 19 - 4.9/1315=4, 6.3/1753=3, 6.3/3949=3, 6.2/3948=2 QD2 LEU 118 - QD2 LEU 96 OK 19 100 - 19 - 4.9/1315=4, 6.3/3949=3, 6.3/1753=3, 6.2/3948=2 QD1 LEU 118 - QD2 LEU 396 OK 14 81 - 17 - 4.9/1315=4, 6.3/1753=3, 6.3/3949=3, 6.2/3948=2 QD1 LEU 118 - QD2 LEU 96 OK 14 81 - 17 - 4.9/1315=4, 6.3/3949=3, 6.3/1753=3, 6.2/3948=2 QG1 VAL 88 - QD2 LEU 396 OK 11 100 - 11 - 2.1/1744=2, 3147/2.1=1 QG1 VAL 88 - QD2 LEU 96 OK 11 100 - 11 - 2.1/1744=2, 3147/2.1=1 QG1 VAL 77 - QD2 LEU 396 lone 3 99 - 3 - QG1 VAL 77 - QD2 LEU 96 lone 3 99 - 3 - ?HB3 LEU 73 - QD2 LEU 396 lone 3 100 - 2 - ?HB3 LEU 73 - QD2 LEU 96 lone 3 100 - 2 - QG2 VAL 77 - QD2 LEU 396 lone 2 71 - 2 - QG2 VAL 77 - QD2 LEU 96 lone 2 71 - 2 - QD2 LEU 86 - QD2 LEU 396 lone 2 81 - 2 - QD2 LEU 86 - QD2 LEU 96 lone 2 81 - 2 - Peak 1744 from c13no.peaks (1.10, -0.07, 21.49 ppm; 3.38 A): 4 out of 6 assignments used, quality = 0.94: QG1 VAL 119 + QD2 LEU 396 OK 71 100 - 72 - 3949=25, 2.1/1753=16, 3951/2.1=16, ~1754=8...(19) QG1 VAL 119 + QD2 LEU 96 OK 71 100 - 71 - 3949=25, 2.1/1753=16, 3951/2.1=16, ~1754=8...(19) QG2 VAL 88 + QD2 LEU 96 OK 15 92 - 16 - 3319/2.1=2, 3145/2.1=1, 1610/3465=1, 1610/3465=1 QG2 VAL 88 + QD2 LEU 396 OK 15 92 - 16 - 3319/2.1=2, 3145/2.1=1, 1610/3465=1, 1610/3465=1...(6) ?HB3 LEU 73 - QD2 LEU 396 lone 4 99 - 3 - ?HB3 LEU 73 - QD2 LEU 96 lone 4 99 - 3 - Peak 1746 from c13no.peaks (1.88, -0.07, 21.49 ppm; 3.25 A): 2 out of 14 assignments used, quality = 1.00: HG LEU 96 + QD2 LEU 96 OK 97 97 - 100 - 2.1=100 HG LEU 96 + QD2 LEU 396 OK 83 97 - 85 - 2.1/3314=16, 932=15, 3313/2.1=9, 3.0/910=9...(35) QB ALA 61 - QD2 LEU 396 OK 18 98 - 18 - 1665/252=2, 1665/252=2, 3322/2.1=2, 1664/240=2 QB ALA 61 - QD2 LEU 96 OK 18 98 - 18 - 1665/252=2, 1665/252=2, 3322/2.1=2, 1664/240=2 QB ARG 66 - QD2 LEU 396 poor 9 76 - 12 - 3322/2.1=1 QB ARG 66 - QD2 LEU 96 poor 9 76 - 11 - 3322/2.1=1 HB3 PRO 109 - QD2 LEU 396 lone 7 100 - 7 - HB3 PRO 109 - QD2 LEU 96 lone 7 100 - 7 - HB2 ARG 124 - QD2 LEU 396 lone 5 95 - 6 - HB2 ARG 124 - QD2 LEU 96 lone 5 95 - 6 - HB3 PRO 112 - QD2 LEU 396 lone 4 73 - 6 - HB3 PRO 112 - QD2 LEU 96 lone 4 73 - 6 - HB2 LYS 80 - QD2 LEU 396 lone 4 97 - 4 - HB2 LYS 80 - QD2 LEU 96 lone 4 97 - 4 - Peak 1747 from c13no.peaks (2.06, -0.07, 21.49 ppm; 4.17 A): 8 out of 24 assignments used, quality = 1.00: HG3 GLN 101 + QD2 LEU 396 OK 87 99 - 88 - 4092/2.1=11, 3.9/1752=10, 1.8/3505=9, 3.4/1202=9...(48) HG3 GLN 101 + QD2 LEU 96 OK 87 99 - 88 - 4092/2.1=11, 3.9/1752=10, 1.8/3505=9, 3.4/1202=9...(48) HB2 GLN 101 + QD2 LEU 396 OK 87 100 - 87 - 3.0/1752=12, ~3331=10, 3506/2.1=10, 2.9/3505=8...(39) HB2 GLN 101 + QD2 LEU 96 OK 87 100 - 87 - 3.0/1752=12, ~3331=10, 3506/2.1=10, 2.9/3505=8...(39) HB3 PRO 97 + QD2 LEU 396 OK 55 68 - 80 - 3.0/3414=15, 3.0/3413=15, 2.3/3411=14, 2.3/3410=8...(34) QB GLU 99 + QD2 LEU 396 OK 52 92 - 56 - 5.6/3465=9, 6.4/3472=7, 6.3/3464=6, 4.0/284=6...(18) HB3 PRO 97 + QD2 LEU 96 OK 52 68 - 76 - 7.2=19, 3.0/3414=15, 3.0/3413=15, 2.3/3411=13...(23) QB GLU 99 + QD2 LEU 96 OK 52 92 - 56 - 5.6/3465=9, 6.4/3472=7, 6.3/3464=6, 4.0/284=5...(17) HB3 PRO 58 - QD2 LEU 396 OK 31 93 - 34 - 2139/3949=3, 2139/3949=3, 2175/167=2, 2175/167=2...(13) HB3 PRO 58 - QD2 LEU 96 OK 31 93 - 34 - 2139/3949=3, 2139/3949=3, 2175/167=2, 2175/167=2...(13) HB2 GLU 125 - QD2 LEU 396 OK 17 100 - 17 - 1.8/4064=3, 4060=3, 4062/2.1=2, ~4065=2 HB2 GLU 125 - QD2 LEU 96 OK 17 100 - 17 - 1.8/4064=3, 4060=3, 4062/2.1=2, ~4065=2 QG PRO 126 - QD2 LEU 396 lone 10 99 - 9 - 6.0/4064=1, 6.0/4060=1 QG PRO 126 - QD2 LEU 96 lone 9 99 - 9 - 6.0/4064=1, 6.0/4060=1 HG LEU 68 - QD2 LEU 396 lone 7 81 - 9 - HG LEU 68 - QD2 LEU 96 lone 7 81 - 9 - QB PRO 75 - QD2 LEU 96 poor 7 63 - 11 - 2696/2.1=2, ~2692=2, ~3265=2 QB PRO 75 - QD2 LEU 396 poor 7 63 - 11 - 2696/2.1=2, ~2692=2, ~3265=1 QG PRO 38 - QD2 LEU 96 lone 5 92 - 5 - QG PRO 38 - QD2 LEU 396 lone 5 92 - 5 - HB2 GLU 41 - QD2 LEU 96 lone 4 98 - 4 - HB2 GLU 41 - QD2 LEU 396 lone 4 98 - 4 - HB3 PRO 38 - QD2 LEU 96 lone 3 85 - 4 - HB3 PRO 38 - QD2 LEU 396 lone 3 85 - 4 - Peak 1748 from c13no.peaks (2.30, -0.07, 21.49 ppm; 4.44 A): 2 out of 18 assignments used, quality = 0.94: HG2 PRO 97 + QD2 LEU 396 OK 77 85 - 91 - 2.3/3414=19, 2.3/3413=19, 3411=16, 1.8/3410=9...(45) HG2 PRO 97 + QD2 LEU 96 OK 72 85 - 85 - 6.5=32, 2.3/3414=19, 2.3/3413=19, 1.8/3410=9...(34) QB GLN 107 - QD2 LEU 96 OK 21 100 - 21 - ~3619=10, 8.3/3592=4, 3615/3.2=2, ~3618=1 QB GLN 107 - QD2 LEU 396 OK 21 100 - 21 - ~3619=9, 8.3/3592=4, 3615/3.1=2, ~3618=1 QG GLU 125 - QD2 LEU 396 OK 17 100 - 17 - 2.5/4064=3, 2.5/4060=3, ~4065=2, ~4062=2 QG GLU 125 - QD2 LEU 96 OK 17 100 - 17 - 2.5/4064=3, 2.5/4060=3, ~4065=2, ~4062=2 HB VAL 88 - QD2 LEU 396 OK 17 83 - 20 - 2.1/1744=4, ~3319=2, 4.4/1141=2, 2.1/1743=1...(6) HB VAL 88 - QD2 LEU 96 OK 17 83 - 20 - 2.1/1744=4, ~3319=2, 4.4/1141=2, 2.1/1743=1...(6) HB2 GLN 64 - QD2 LEU 396 OK 15 83 - 18 - 4.6/3348=13 HB2 GLN 64 - QD2 LEU 96 OK 15 83 - 18 - 4.6/3348=13 HB2 PRO 126 - QD2 LEU 396 lone 9 98 - 9 - 6.9/4064=1, 6.9/4060=1 HB2 PRO 126 - QD2 LEU 96 lone 9 98 - 9 - 6.9/4064=1, 6.9/4060=1 HB2 LEU 87 - QD2 LEU 396 lone 6 73 - 8 - 6.9/1744=1 HB2 LEU 87 - QD2 LEU 96 lone 6 73 - 8 - 6.9/1744=1 HG2 GLU 41 - QD2 LEU 96 lone 3 95 - 4 - HG2 GLU 41 - QD2 LEU 396 lone 3 95 - 4 - HG3 GLU 76 - QD2 LEU 396 lone 3 85 - 3 - HG3 GLU 76 - QD2 LEU 96 lone 3 85 - 3 - Peak 1749 from c13no.peaks (2.79, -0.07, 21.49 ppm; 4.27 A): 3 out of 10 assignments used, quality = 0.93: QB TYR 52 + QD2 LEU 96 OK 70 100 - 70 - 2.1/252=23, 2060=20, 3.9/240=15, ~251=11...(17) QB TYR 52 + QD2 LEU 396 OK 70 100 - 70 - 2.1/252=23, 2060=20, 3.9/240=15, ~251=11...(17) HB2 ASP 120 + QD2 LEU 396 OK 22 85 - 26 - 6.6/3949=7, 6.6/1753=7, 6.0/3948=6, 7.0/1315=5 HB2 ASP 120 - QD2 LEU 96 OK 22 85 - 26 - 6.6/3949=7, 6.6/1753=7, 6.0/3948=6, 7.0/1315=5 HD3 ARG 78 - QD2 LEU 96 OK 14 95 - 14 - 3343/3.8=2, 2800/3.2=1, 2810/6.4=1 HD3 ARG 78 - QD2 LEU 396 OK 14 95 - 14 - 3343/4.0=2, 2800/3.1=1, 2810/6.4=1 HB3 TRP 72 - QD2 LEU 396 poor 9 78 - 12 - 6.0/3327=1, 3343/4.0=1, 7.3/1742=1, 3.9/284=1 HB3 TRP 72 - QD2 LEU 96 poor 9 78 - 12 - 6.0/3327=1, 3343/3.8=1, 7.3/1742=1, 3.9/284=1 HB2 ASP 37 - QD2 LEU 96 lone 4 99 - 4 - HB2 ASP 37 - QD2 LEU 396 lone 4 99 - 4 - Peak 1751 from c13no.peaks (3.80, -0.07, 21.49 ppm; 3.71 A): 5 out of 26 assignments used, quality = 0.99: HD2 PRO 97 + QD2 LEU 396 OK 79 93 - 85 - 3413=17, 1.8/3414=16, 3.8/3312=11, 2.3/3411=11...(39) HD2 PRO 97 + QD2 LEU 96 OK 75 93 - 80 - 5.3=35, 1.8/3414=15, 2.3/3411=10, 4.8/1189=8...(27) HA VAL 104 + QD2 LEU 396 OK 47 99 - 47 - 2.3/3592=14, ~3591=8, 3590/2.1=7, ~725=4...(12) HA2 GLY 94 + QD2 LEU 396 OK 46 90 - 51 - 3.6/1112=9, 4.4/3311=8, 5.3/3260=6, ~1181=5...(20) HA VAL 104 + QD2 LEU 96 OK 46 99 - 46 - 2.3/3592=13, ~3591=8, 3590/2.1=6, ~725=4...(12) HA2 GLY 94 - QD2 LEU 96 OK 44 90 - 48 - 3.6/1112=9, 4.4/3311=8, 8.5=8, 5.3/3260=6...(14) HD3 PRO 58 - QD2 LEU 396 OK 25 97 - 26 - 2161/252=2, 2161/252=2, 2160/240=2, 2160/240=2...(9) HD3 PRO 58 - QD2 LEU 96 OK 25 97 - 26 - 2161/252=2, 2161/252=2, 2160/240=2, 2160/240=2...(9) HA ARG 66 - QD2 LEU 396 OK 14 100 - 14 - 182/2.1=1, 2.5/1746=1 HA ARG 66 - QD2 LEU 96 OK 14 100 - 14 - 182/2.1=1, 2.5/1746=1 HD3 PRO 112 - QD2 LEU 96 OK 11 100 - 11 - HD3 PRO 112 - QD2 LEU 396 OK 11 100 - 11 - HA GLU 54 - QD2 LEU 96 poor 9 65 - 14 - 7.7/2060=3, 7.9/252=3, 2183/240=2, 2183/240=2 HA GLU 54 - QD2 LEU 396 poor 9 65 - 14 - 7.7/2060=3, 7.9/252=3, 2183/240=2, 2183/240=2 HA LEU 62 - QD2 LEU 396 poor 8 76 - 10 - ~3357=1, 4.6/1746=1 HA LEU 62 - QD2 LEU 96 poor 8 76 - 10 - ~3357=1, 4.6/1746=1 HD2 PRO 126 - QD2 LEU 396 lone 7 87 - 8 - 4.8/4064=1, 4.8/4060=1 HD2 PRO 126 - QD2 LEU 96 lone 7 87 - 8 - 4.8/4064=1, 4.8/4060=1 HA GLU 113 - QD2 LEU 396 lone 5 99 - 5 - HA GLU 113 - QD2 LEU 96 lone 5 99 - 5 - HA LYS 80 - QD2 LEU 396 lone 5 93 - 5 - HA LYS 80 - QD2 LEU 96 lone 5 93 - 5 - HA3 GLY 110 - QD2 LEU 396 lone 3 92 - 3 - HA3 GLY 110 - QD2 LEU 96 lone 3 92 - 3 - HA GLU 81 - QD2 LEU 396 lone 1 60 - 1 - HA GLU 81 - QD2 LEU 96 lone 1 60 - 1 - Peak 1752 from c13no.peaks (3.55, -0.07, 21.49 ppm; 4.97 A): 2 out of 2 assignments used, quality = 1.00: HA GLN 101 + QD2 LEU 396 OK 95 99 - 96 - 3331/2.1=24, 3502=21, 3509/3.1=16, 462/4.6=13...(46) HA GLN 101 + QD2 LEU 96 OK 95 99 - 96 - 3331/2.1=24, 3502=21, 3509/3.2=16, 5.9/3465=13...(46) Peak 1753 from c13no.peaks (-0.07, 0.98, 21.81 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 96 + QG2 VAL 419 OK 66 100 - 66 - 3949/2.1=18, 2.1/1754=15, ~3951=9, ~3319=8...(21) QD2 LEU 96 + QG2 VAL 119 OK 66 100 - 66 - 3949/2.1=18, 2.1/1754=15, ~3951=9, ~3319=8...(20) Peak 1754 from c13no.peaks (0.55, 0.98, 21.81 ppm; 3.51 A): 2 out of 4 assignments used, quality = 0.85: QD1 LEU 96 + QG2 VAL 419 OK 61 95 - 65 - 2.1/1753=17, 3319/2.1=14, ~3949=10, ~1744=8...(20) QD1 LEU 96 + QG2 VAL 119 OK 61 95 - 64 - 2.1/1753=17, 3319/2.1=14, ~3949=10, ~1744=8...(19) ?HB3 LEU 73 - QG2 VAL 419 lone 7 78 - 9 - 3951/2.1=2, 1314/4.0=2, 3947/3.2=1 ?HB3 LEU 73 - QG2 VAL 119 lone 7 78 - 9 - 3951/2.1=2, 1314/4.0=2, 3947/3.2=1 Peak 1755 from c13no.peaks (2.27, 0.98, 21.81 ppm; 2.90 A): 2 out of 24 assignments used, quality = 1.00: HB VAL 119 + QG2 VAL 119 OK 100 100 - 100 - 2.1=100 HB VAL 119 + QG2 VAL 419 OK 63 100 - 63 - 550=12, 549/2.1=9, 3.0/1757=9, 547/3.2=6...(18) HG2 PRO 58 - QG2 VAL 419 OK 32 100 - 32 - 2.3/2140=4, 2.3/2131=4, 2.3/2156=4, ~2139=4...(9) HG2 PRO 58 - QG2 VAL 119 OK 31 100 - 32 - 2.3/2140=4, 2.3/2131=4, 2.3/2156=4, ~2139=4...(9) HB2 PRO 38 - QG2 VAL 419 OK 19 100 - 19 - ~3962=5, 1518=2, 2.9/1759=2, 606/2.1=2 HB2 PRO 38 - QG2 VAL 119 OK 19 100 - 19 - ~3962=5, 1518=2, 2.9/1759=2, 606/2.1=2 HG2 PRO 97 - QG2 VAL 419 OK 11 87 - 13 - 6.5/1753=2, 6.5/1754=2, 2.3/1758=2 HG2 PRO 97 - QG2 VAL 119 OK 11 87 - 13 - 6.5/1753=2, 6.5/1754=2, 2.3/1758=2 QG GLU 54 - QG2 VAL 419 lone 8 100 - 8 - 2190/3974=1 QG GLU 54 - QG2 VAL 119 lone 8 100 - 8 - 2190/3974=1 HG3 GLU 67 - QG2 VAL 419 lone 7 96 - 8 - HG3 GLU 67 - QG2 VAL 119 lone 7 96 - 7 - HB2 LEU 89 - QG2 VAL 419 lone 6 100 - 6 - HG3 GLU 114 - QG2 VAL 119 lone 6 100 - 6 - HG3 GLU 114 - QG2 VAL 419 lone 6 100 - 6 - HB2 LEU 89 - QG2 VAL 119 lone 6 100 - 6 - HB2 GLN 64 - QG2 VAL 419 lone 5 89 - 5 - HB2 GLN 64 - QG2 VAL 119 lone 4 89 - 5 - HG2 PRO 40 - QG2 VAL 419 lone 4 100 - 4 - HG2 PRO 40 - QG2 VAL 119 lone 3 100 - 3 - HG3 GLU 85 - QG2 VAL 419 lone 3 99 - 3 - HG3 GLU 85 - QG2 VAL 119 lone 3 99 - 3 - HG3 GLU 76 - QG2 VAL 419 lone 1 87 - 1 - HG3 GLU 76 - QG2 VAL 119 lone 1 87 - 1 - Peak 1756 from c13no.peaks (3.34, 0.98, 21.81 ppm; 3.99 A): 2 out of 4 assignments used, quality = 0.58: QD ARG 123 + QG2 VAL 119 OK 36 85 - 42 - 4025=18, 4028/2.1=8, 4042/4.3=6, 4027/5.8=5...(12) QD ARG 123 + QG2 VAL 419 OK 35 85 - 42 - 4025=17, 4028/2.1=8, 4042/4.3=6, 4027/5.7=5...(13) HB2 TRP 72 - QG2 VAL 419 lone 5 83 - 6 - 1.8/3957=1 HB2 TRP 72 - QG2 VAL 119 lone 5 83 - 6 - 1.8/3957=1 Peak 1757 from c13no.peaks (3.50, 0.98, 21.81 ppm; 3.20 A): 2 out of 2 assignments used, quality = 0.96: HA VAL 119 + QG2 VAL 119 OK 89 89 - 100 - 3.2=100 HA VAL 119 + QG2 VAL 419 OK 66 89 - 75 - 546=16, 3958/2.1=12, 3.0/550=8, 3.0/3979=8...(30) Peak 1758 from c13no.peaks (3.83, 0.98, 21.81 ppm; 3.84 A): 10 out of 24 assignments used, quality = 0.94: HD3 PRO 58 + QG2 VAL 419 OK 47 93 - 51 - 2156=9, 3.0/2140=7, 3.0/2131=7, 1.8/2145=7...(18) HD3 PRO 58 + QG2 VAL 119 OK 47 93 - 50 - 2156=9, 3.0/2140=7, 3.0/2131=7, 1.8/2145=7...(18) HD2 PRO 97 + QG2 VAL 419 OK 29 97 - 30 - 5.3/1753=8, 5.3/1754=7, 5.8/3956=3, 3.8/1760=2...(10) HD2 PRO 97 + QG2 VAL 119 OK 28 97 - 29 - 5.3/1753=8, 5.3/1754=7, 5.8/3956=3, 3.8/1760=2...(10) HA GLU 54 + QG2 VAL 419 OK 15 100 - 15 - 2183/3974=3, 2183/238=2, 3.6/3981=2, 7.9/250=2 HA GLU 54 + QG2 VAL 119 OK 15 100 - 15 - 2183/3974=3, 2183/238=2, 7.9/250=2, 3.6/3981=2 HD3 PRO 98 + QG2 VAL 419 OK 14 99 - 14 - 8.0/1753=3, 8.0/1754=3, 1.8/1759=2, ~3959=1 HD3 PRO 98 + QG2 VAL 119 OK 14 99 - 14 - 8.0/1753=3, 8.0/1754=3, 1.8/1759=2, ~3959=1 HA ARG 66 + QG2 VAL 419 OK 11 60 - 18 - 2.5/3956=2, 5.4/1759=2, ~3952=1, ~2425=1...(9) HA ARG 66 + QG2 VAL 119 OK 11 60 - 18 - 2.5/3956=2, 5.4/1759=2, ~3952=2, ~2425=1...(9) HD2 PRO 40 - QG2 VAL 419 lone 6 90 - 7 - 7.1/1518=1 HD2 PRO 40 - QG2 VAL 119 lone 6 90 - 6 - 7.1/1518=1 HA ARG 48 - QG2 VAL 419 lone 5 100 - 5 - 6.3/679=1 HA ARG 48 - QG2 VAL 119 lone 5 100 - 5 - 6.3/679=1 HD3 PRO 112 - QG2 VAL 419 lone 4 76 - 5 - HD3 PRO 112 - QG2 VAL 119 lone 3 76 - 5 - HD2 PRO 126 - QG2 VAL 119 lone 3 99 - 3 - HD2 PRO 126 - QG2 VAL 419 lone 3 99 - 3 - HA3 GLY 110 - QG2 VAL 119 lone 2 97 - 2 - HA3 GLY 110 - QG2 VAL 419 lone 2 97 - 2 - HA GLU 81 - QG2 VAL 419 lone 2 100 - 2 - HA GLU 81 - QG2 VAL 119 lone 1 100 - 1 - QA GLY 128 - QG2 VAL 119 lone 1 98 - 1 - QA GLY 128 - QG2 VAL 419 lone 1 98 - 1 - Peak 1759 from c13no.peaks (3.91, 0.98, 21.81 ppm; 4.00 A): 10 out of 12 assignments used, quality = 0.90: QD PRO 38 + QG2 VAL 419 OK 27 89 - 31 - ~3962=7, 3960/2.1=7, 3959/2.1=4, 2.9/1518=4...(9) QD PRO 38 + QG2 VAL 119 OK 26 89 - 30 - ~3962=7, 3960/2.1=6, 3959/2.1=4, 2.9/1518=4...(9) HA ALA 116 + QG2 VAL 419 OK 24 93 - 26 - 3883/2.1=7, 3960/2.1=5, 624/4.3=3, 3.0/980=2...(6) HA LEU 65 + QG2 VAL 419 OK 24 99 - 24 - 166=3, 3959/2.1=3, 3960/2.1=3, 3.0/3955=2...(10) HA ALA 116 + QG2 VAL 119 OK 24 93 - 25 - 3883/2.1=7, 3960/2.1=5, 624/4.3=3, 3.0/980=3...(6) HA LEU 65 + QG2 VAL 119 OK 23 99 - 23 - 166=3, 3959/2.1=3, 3960/2.1=3, 3.0/3955=2...(10) HD2 PRO 98 + QG2 VAL 419 OK 15 95 - 16 - 8.0/1753=3, 8.0/1754=3, 1.8/1758=2, 3959/2.1=2...(6) HD2 PRO 98 + QG2 VAL 119 OK 15 95 - 16 - 8.0/1753=3, 8.0/1754=3, 1.8/1758=2, 3959/2.1=2...(6) HA ALA 115 + QG2 VAL 119 OK 13 68 - 20 - 3883/2.1=5, 3960/2.1=3, 3.6/980=2, 624/4.3=2...(6) HA ALA 115 + QG2 VAL 419 OK 13 68 - 19 - 3883/2.1=4, 3960/2.1=2, 3.6/980=2, 624/4.3=2 HA LEU 89 - QG2 VAL 419 poor 9 71 - 12 - 3960/2.1=2, 3959/2.1=2, 624/4.3=1 HA LEU 89 - QG2 VAL 119 poor 8 71 - 12 - 3960/2.1=2, 3959/2.1=2, 624/4.3=1 Peak 1760 from c13no.peaks (4.08, 0.98, 21.81 ppm; 4.07 A): 6 out of 18 assignments used, quality = 0.95: HD2 PRO 58 + QG2 VAL 419 OK 54 99 - 54 - 1.8/2156=9, 2145=9, 3.0/2140=8, 3.0/2131=8...(16) HD2 PRO 58 + QG2 VAL 119 OK 53 99 - 54 - 1.8/2156=9, 2145=8, 3.0/2140=8, 3.0/2131=8...(16) HA LEU 96 + QG2 VAL 419 OK 32 85 - 38 - 3.8/1753=15, 3.8/1754=13, 3.7/3956=6, 3.8/1758=3...(7) HA LEU 96 + QG2 VAL 119 OK 32 85 - 38 - 3.8/1753=14, 3.8/1754=13, 3.7/3956=6, 3.8/1758=3...(7) HA TYR 52 + QG2 VAL 419 OK 26 90 - 29 - 3.7/250=8, 5.7/3974=8, 2.5/3957=4, 3881/2.1=4...(6) HA TYR 52 + QG2 VAL 119 OK 26 90 - 29 - 3.7/250=8, 5.7/3974=8, 2.5/3957=4, 3881/2.1=4...(6) HA GLU 114 - QG2 VAL 419 OK 15 100 - 15 - 3881/2.1=5, 3872/6.6=1 HA GLU 114 - QG2 VAL 119 OK 15 100 - 15 - 3881/2.1=5, 3872/6.6=1, 5.4/1759=1 HA LEU 68 - QG2 VAL 419 poor 9 87 - 11 - 196=1, 2488/6.6=1, 3.0/2489=1, 3.0/970=1 HA LEU 68 - QG2 VAL 119 poor 9 87 - 11 - 196=1, 2488/6.6=1, 3.0/2489=1 HA GLU 85 - QG2 VAL 419 lone 8 96 - 9 - ~1089=1 HA GLU 85 - QG2 VAL 119 lone 8 96 - 9 - ~1089=1 HA3 GLY 39 - QG2 VAL 419 lone 7 76 - 10 - 5.2/1518=2, 6.5/1759=1 HA3 GLY 39 - QG2 VAL 119 lone 7 76 - 9 - 5.2/1518=2, 6.5/1759=1 HA ALA 63 - QG2 VAL 419 lone 6 90 - 6 - HA ALA 63 - QG2 VAL 119 lone 5 90 - 6 - HA ALA 42 - QG2 VAL 419 lone 3 68 - 4 - 5.0/1633=1 HA ALA 42 - QG2 VAL 119 lone 3 68 - 4 - 5.0/1633=1 Peak 1761 from c13no.peaks (4.58, 0.98, 21.81 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.88: HA ASP 120 + QG2 VAL 119 OK 65 89 - 74 - 5.8=33, 2.9/806=14, ~807=9, 626/4.0=9...(17) HA ASP 120 + QG2 VAL 419 OK 64 89 - 73 - 2.9/806=13, 626/4.0=8, 5.4/1757=8, ~807=7...(22) HA GLU 125 - QG2 VAL 119 lone 5 98 - 5 - HA GLU 125 - QG2 VAL 419 lone 5 98 - 5 - 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): 4 out of 14 assignments used, quality = 0.91: HB THR 56 + QG2 THR 56 OK 81 81 - 100 - 2.1=100 HB THR 56 + QG2 THR 356 OK 29 81 - 36 - 114=9, 3.0/111=6, 4.0/818=3, 112/3.2=3...(12) HA ALA 61 + QG2 THR 356 OK 18 100 - 18 - 2.1/1768=5, 3.0/894=3, 5.8/1776=2, 3.6/1774=2 HA ALA 61 + QG2 THR 56 OK 18 100 - 18 - 2.1/1768=5, 3.0/894=3, 5.8/1776=2, 3.6/1774=2 HA LEU 122 - QG2 THR 356 lone 2 100 - 2 - HA LEU 122 - QG2 THR 56 lone 2 100 - 2 - HB2 SER 111 - QG2 THR 356 lone 1 100 - 1 - HB2 SER 111 - QG2 THR 56 lone 1 100 - 1 - HA ARG 123 - QG2 THR 356 lone 1 92 - 1 - HA ARG 108 - QG2 THR 356 lone 1 100 - 1 - HA ARG 123 - QG2 THR 56 lone 1 92 - 1 - HA ARG 108 - QG2 THR 56 lone 1 100 - 1 - HA GLN 107 - QG2 THR 56 lone 0 90 - 0 - HA GLN 107 - QG2 THR 356 lone 0 90 - 0 - Peak 1764 from c13no.peaks (3.84, 1.28, 22.46 ppm; 5.06 A): 4 out of 22 assignments used, quality = 0.99: HA GLU 54 + QG2 THR 56 OK 82 100 - 83 - 7.7=28, 3.6/812=12, 2185/4.2=11, 2186/4.0=10...(26) HA GLU 54 + QG2 THR 356 OK 77 100 - 77 - 2185/4.2=11, 3.6/812=10, 3.0/1775=9, 2186/4.0=9...(29) HD3 PRO 58 + QG2 THR 56 OK 55 81 - 68 - 7.5=30, 4.8/827=16, 7.2/111=9, 7.6/818=7...(19) HD3 PRO 58 + QG2 THR 356 OK 46 81 - 57 - 4.8/827=8, 7.2/111=5, 821/4.2=5, 2151/5.5=4...(26) HD3 PRO 98 - QG2 THR 356 OK 18 100 - 18 - 2111/3.2=2, 821/4.2=1, 813/4.0=1, 2113/5.3=1...(7) HD3 PRO 98 - QG2 THR 56 OK 18 100 - 18 - 2111/3.2=1, 821/4.2=1, 600/6.3=1, 813/4.0=1...(8) HD2 PRO 97 - QG2 THR 56 OK 17 87 - 20 - 3423/1769=2, 3423/236=2, 3426/248=2, 3426/248=2...(8) HD2 PRO 97 - QG2 THR 356 OK 17 87 - 20 - 3423/1769=2, 3423/236=2, 3426/248=2, 3426/248=2...(8) HA ARG 48 - QG2 THR 356 lone 10 100 - 10 - 2001/8.5=2 HD2 PRO 40 - QG2 THR 356 lone 8 98 - 9 - 4.8/1776=1 HD2 PRO 40 - QG2 THR 56 lone 8 98 - 8 - 4.8/1776=1 HA ARG 48 - QG2 THR 56 lone 8 100 - 8 - HD2 PRO 126 - QG2 THR 56 lone 8 93 - 8 - 821/4.2=1 HD2 PRO 126 - QG2 THR 356 lone 8 93 - 8 - 821/4.2=1 HA GLU 81 - QG2 THR 356 lone 7 100 - 7 - HA GLU 81 - QG2 THR 56 lone 7 100 - 7 - HD3 PRO 112 - QG2 THR 356 poor 6 57 - 10 - 3.0/1768=2, ~2110=1 HD3 PRO 112 - QG2 THR 56 lone 6 57 - 10 - 3.0/1768=2, ~2110=1 HA3 GLY 110 - QG2 THR 356 lone 6 89 - 6 - HA3 GLY 110 - QG2 THR 56 lone 6 89 - 6 - QA GLY 128 - QG2 THR 356 lone 2 100 - 2 - QA GLY 128 - QG2 THR 56 lone 2 100 - 2 - Peak 1765 from c13no.peaks (2.38, 1.28, 22.46 ppm; 3.72 A): 4 out of 18 assignments used, quality = 0.82: HG3 GLU 60 + QG2 THR 356 OK 46 81 - 57 - 2229=10, 1.8/2231=10, 2105/2.1=8, 3.0/2233=7...(16) HG3 GLU 60 + QG2 THR 56 OK 46 81 - 57 - 2229=10, 1.8/2231=10, 2105/2.1=7, 3.0/2233=7...(17) HB2 PRO 58 + QG2 THR 56 OK 23 87 - 26 - 8.8=7, 7.2/827=4, 6.7/1776=3, 3.0/1764=2...(9) HB2 PRO 58 + QG2 THR 356 OK 18 87 - 21 - 6.7/1776=3, 4.9/2197=2, 2105/2.1=2, 7.2/827=2...(10) HG2 GLU 67 - QG2 THR 356 lone 9 100 - 9 - 2105/2.1=2, 824/4.2=1 HG2 GLU 67 - QG2 THR 56 lone 8 100 - 8 - 2105/2.1=2, 824/4.2=1 HG2 GLN 101 - QG2 THR 356 lone 5 100 - 5 - HG2 GLN 101 - QG2 THR 56 lone 5 100 - 5 - HB2 PRO 98 - QG2 THR 56 lone 4 73 - 6 - HB2 PRO 98 - QG2 THR 356 lone 4 73 - 6 - HG2 GLU 114 - QG2 THR 56 lone 4 92 - 4 - HG2 GLU 114 - QG2 THR 356 lone 4 92 - 4 - HG2 GLU 76 - QG2 THR 356 lone 3 96 - 3 - HG2 GLU 76 - QG2 THR 56 lone 3 96 - 3 - QG GLN 105 - QG2 THR 56 lone 2 71 - 3 - QG GLN 105 - QG2 THR 356 lone 2 71 - 3 - HG2 GLU 85 - QG2 THR 56 lone 1 92 - 1 - HG2 GLU 85 - QG2 THR 356 lone 1 92 - 1 - Peak 1766 from c13no.peaks (2.15, 1.28, 22.46 ppm; 3.54 A): 4 out of 20 assignments used, quality = 0.95: QG GLU 53 + QG2 THR 356 OK 63 100 - 63 - 2078=14, 2.5/2081=8, 2.5/2082=7, 814/4.0=6...(24) QG GLU 53 + QG2 THR 56 OK 62 100 - 62 - 2078=14, 2.5/2081=8, 2.5/2082=8, 814/4.0=6...(25) HB2 GLU 60 + QG2 THR 356 OK 40 76 - 53 - 1.8/2233=9, 3.0/2231=7, 3.0/2229=7, 4.0/1776=6...(19) HB2 GLU 60 + QG2 THR 56 OK 40 76 - 53 - 1.8/2233=8, 3.0/2231=7, 3.0/2229=7, 4.0/1776=6...(19) HB3 GLN 64 - QG2 THR 356 OK 31 99 - 31 - 4.6/1772=8, 4.6/1770=6, 2103/2.1=3, ~2330=2...(12) HB3 GLN 64 - QG2 THR 56 OK 30 99 - 31 - 4.6/1772=8, 4.6/1770=6, 2103/2.1=3, ~2330=2...(11) QB GLN 71 - QG2 THR 356 lone 7 99 - 7 - 4.0/1771=3 QB GLN 71 - QG2 THR 56 lone 7 99 - 7 - 4.0/1771=3 QB GLU 67 - QG2 THR 356 lone 5 65 - 8 - 2.5/1765=1 QB GLU 67 - QG2 THR 56 lone 5 65 - 7 - 2.5/1765=1 HB2 LEU 68 - QG2 THR 356 lone 4 93 - 5 - HB2 LEU 68 - QG2 THR 56 lone 4 93 - 5 - QG GLU 90 - QG2 THR 356 lone 3 98 - 3 - QG GLU 90 - QG2 THR 56 lone 3 98 - 3 - HG3 MET 83 - QG2 THR 356 lone 2 100 - 2 - HG3 MET 83 - QG2 THR 56 lone 2 100 - 2 - HB2 LEU 118 - QG2 THR 356 lone 2 63 - 3 - HB2 LEU 118 - QG2 THR 56 lone 2 63 - 3 - QB GLU 85 - QG2 THR 56 lone 1 68 - 2 - QB GLU 85 - QG2 THR 356 lone 1 68 - 2 - Peak 1767 from c13no.peaks (2.00, 1.28, 22.46 ppm; 3.51 A): 5 out of 30 assignments used, quality = 0.96: HB3 GLU 60 + QG2 THR 356 OK 54 98 - 55 - 2233=10, 3.0/2231=7, 3.0/2229=7, 1.8/2236=6...(20) HB3 GLU 60 + QG2 THR 56 OK 53 98 - 54 - 2233=10, 3.0/2231=7, 3.0/2229=7, 4.0/1776=6...(20) HB2 GLU 53 + QG2 THR 56 OK 43 78 - 55 - 2.5/2078=10, 1.8/2081=9, 2582=8, ~2101=6...(21) HB2 GLU 53 + QG2 THR 356 OK 43 78 - 55 - 2.5/2078=10, 1.8/2081=9, 2582=8, ~2101=6...(21) QB GLU 54 + QG2 THR 56 OK 38 78 - 49 - 7.2=12, 4.0/812=5, 3.2/1775=4, 4.8/2114=4...(19) QB GLU 54 - QG2 THR 356 OK 33 78 - 43 - 4.0/812=5, 3.2/1775=4, 4.8/2114=4, 6.0/2078=4...(21) HB3 PRO 98 - QG2 THR 56 lone 6 99 - 6 - HB2 ARG 103 - QG2 THR 356 lone 6 100 - 6 - 1.8/1768=1, 4.0/1771=1 HB3 PRO 98 - QG2 THR 356 lone 6 99 - 6 - HB2 ARG 103 - QG2 THR 56 lone 6 100 - 6 - 1.8/1768=1, 4.0/1771=1 QB ARG 70 - QG2 THR 356 lone 5 89 - 6 - 6.2/1771=2, 2582=1 QB ARG 70 - QG2 THR 56 lone 5 89 - 6 - 6.2/1771=2, 2582=1 QG PRO 75 - QG2 THR 356 lone 4 98 - 4 - QG PRO 75 - QG2 THR 56 lone 4 98 - 4 - QB GLU 76 - QG2 THR 356 lone 4 100 - 4 - QB GLU 76 - QG2 THR 56 lone 4 100 - 4 - HB2 GLU 113 - QG2 THR 356 lone 3 81 - 4 - HB2 GLU 113 - QG2 THR 56 lone 3 81 - 4 - HB2 GLU 81 - QG2 THR 356 lone 3 87 - 4 - HG LEU 93 - QG2 THR 356 lone 3 100 - 3 - HB2 GLU 81 - QG2 THR 56 lone 3 87 - 3 - HG LEU 93 - QG2 THR 56 lone 3 100 - 3 - HB3 PRO 126 - QG2 THR 356 lone 2 93 - 2 - HB3 PRO 126 - QG2 THR 56 lone 2 93 - 2 - HB2 PRO 109 - QG2 THR 356 lone 2 100 - 2 - HB2 PRO 109 - QG2 THR 56 lone 2 100 - 2 - QB GLN 82 - QG2 THR 356 lone 2 100 - 2 - QB ARG 123 - QG2 THR 356 lone 2 78 - 2 - QB ARG 123 - QG2 THR 56 lone 2 78 - 2 - QB GLN 82 - QG2 THR 56 lone 2 100 - 2 - Peak 1768 from c13no.peaks (1.92, 1.28, 22.46 ppm; 3.60 A): 2 out of 24 assignments used, quality = 0.54: QB ALA 61 + QG2 THR 356 OK 32 76 - 43 - 1600=7, 2.1/1763=5, 2.9/894=5, 5.6/1776=4...(19) QB ALA 61 + QG2 THR 56 OK 32 76 - 42 - 1600=7, 2.1/1763=5, 2.9/894=5, 5.6/1776=4...(19) HB3 ARG 103 - QG2 THR 356 lone 5 100 - 5 - 4.0/1771=1 HB3 ARG 103 - QG2 THR 56 lone 5 100 - 5 - 4.0/1771=1 HB3 PRO 112 - QG2 THR 356 lone 5 99 - 5 - HB3 PRO 112 - QG2 THR 56 lone 5 99 - 5 - HB2 ARG 74 - QG2 THR 356 lone 4 100 - 4 - HB2 ARG 74 - QG2 THR 56 lone 4 100 - 4 - HB3 GLU 113 - QG2 THR 356 lone 4 100 - 4 - HB3 GLU 113 - QG2 THR 56 lone 4 100 - 4 - HG LEU 122 - QG2 THR 356 lone 3 87 - 4 - HG LEU 122 - QG2 THR 56 lone 3 87 - 4 - HG LEU 118 - QG2 THR 356 lone 3 87 - 3 - HG LEU 118 - QG2 THR 56 lone 3 87 - 3 - HB2 LEU 93 - QG2 THR 356 lone 3 93 - 3 - HB2 LEU 93 - QG2 THR 56 lone 3 93 - 3 - QB ARG 46 - QG2 THR 356 lone 2 99 - 2 - QB ARG 46 - QG2 THR 56 lone 2 99 - 2 - HB3 GLU 81 - QG2 THR 356 lone 2 76 - 3 - HB3 GLU 81 - QG2 THR 56 lone 2 76 - 2 - HB2 ARG 124 - QG2 THR 356 lone 1 85 - 1 - HB2 ARG 124 - QG2 THR 56 lone 1 85 - 1 - HB3 GLU 125 - QG2 THR 56 lone 1 85 - 1 - HB3 GLU 125 - QG2 THR 356 lone 1 85 - 1 - Peak 1769 from c13no.peaks (6.54, 1.28, 22.46 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + QG2 THR 56 OK 78 100 - 78 - 236=18, 2.2/248=14, 400/4.2=12, 235/5.5=7...(29) QE TYR 52 + QG2 THR 356 OK 76 100 - 76 - 236=17, 2.2/248=14, 400/4.2=12, 235/5.3=7...(29) Peak 1770 from c13no.peaks (6.86, 1.28, 22.46 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.83: HE22 GLN 64 + QG2 THR 356 OK 59 99 - 59 - 1.7/1772=22, 928=17, 184/2.1=8, ~2118=7...(14) HE22 GLN 64 + QG2 THR 56 OK 59 99 - 59 - 1.7/1772=22, 928=17, 184/2.1=7, ~2118=6...(14) HZ PHE 92 - QG2 THR 56 poor 9 65 - 14 - 116/7.8=2, 176=2, 2.2/162=2, 115/1769=2...(7) HZ PHE 92 - QG2 THR 356 poor 8 65 - 13 - 116/8.2=2, 176=2, 2.2/162=2, 115/1769=2...(6) Peak 1771 from c13no.peaks (7.34, 1.28, 22.46 ppm; 5.11 A): 0 out of 10 assignments used, low quality = 0.27: H TRP 72 - QG2 THR 356 OK 15 100 - 15 - 1705/5.3=8 H TRP 72 - QG2 THR 56 OK 14 100 - 14 - 1705/5.5=7 H ILE 100 - QG2 THR 356 lone 7 90 - 8 - 56/1769=2, 56/236=1 H ARG 103 - QG2 THR 356 lone 7 97 - 7 - 4.0/1768=2 H ILE 100 - QG2 THR 56 lone 7 90 - 7 - 56/1769=2, 56/236=1 H ARG 103 - QG2 THR 56 lone 7 97 - 7 - 4.0/1768=2 QE PHE 47 - QG2 THR 356 lone 4 76 - 5 - QE PHE 47 - QG2 THR 56 lone 4 76 - 5 - HZ2 TRP 72 - QG2 THR 356 lone 3 85 - 3 - HZ2 TRP 72 - QG2 THR 56 lone 3 85 - 3 - Peak 1772 from c13no.peaks (7.67, 1.28, 22.46 ppm; 3.68 A): 0 out of 4 assignments used, low quality = 0.45: HE21 GLN 64 - QG2 THR 356 OK 26 76 - 34 - 1.7/1770=12, 919=7, 185/2.1=4, ~184=4...(7) HE21 GLN 64 - QG2 THR 56 OK 26 76 - 34 - 1.7/1770=12, 919=7, 185/2.1=4, ~184=4...(7) H PHE 47 - QG2 THR 356 lone 2 71 - 3 - H PHE 47 - QG2 THR 56 lone 2 71 - 2 - Peak 1773 from c13no.peaks (7.75, 1.28, 22.46 ppm; 3.68 A): 6 out of 10 assignments used, quality = 0.84: H THR 56 + QG2 THR 56 OK 54 60 - 91 - 4.0=78, 3.0/111=19, 2119/2.1=12, 4.6/827=9...(12) H THR 56 + QG2 THR 356 OK 31 60 - 52 - 3.0/111=10, 818=9, 2119/2.1=7, 4.0/114=6...(15) H ALA 63 + QG2 THR 356 OK 20 89 - 22 - 2119/2.1=3, 6.0/1768=3, 4.6/1774=3, 4.6/1774=2...(7) H ALA 63 + QG2 THR 56 OK 19 89 - 22 - 2119/2.1=3, 6.0/1768=3, 4.6/1774=3, 4.6/1774=2...(6) H HIS 51 + QG2 THR 56 OK 12 83 - 14 - 6.5/248=3, 8.6/1769=2, 2119/2.1=2, 7.7/1775=1 H HIS 51 + QG2 THR 356 OK 12 83 - 14 - 6.5/248=3, 8.6/1769=2, 2119/2.1=2, 7.7/1775=1 H ALA 117 - QG2 THR 356 lone 7 92 - 7 - H ALA 117 - QG2 THR 56 lone 6 92 - 7 - H GLU 90 - QG2 THR 356 lone 4 100 - 3 - H GLU 90 - QG2 THR 56 lone 3 100 - 3 - Peak 1774 from c13no.peaks (8.14, 1.28, 22.46 ppm; 5.06 A): 4 out of 10 assignments used, quality = 0.92: H LEU 62 + QG2 THR 356 OK 52 90 - 57 - 3.6/1768=10, 874/2.1=9, 4.6/894=6, 3.6/1763=5...(20) H LEU 62 + QG2 THR 56 OK 50 90 - 56 - 3.6/1768=10, 874/2.1=8, 4.6/894=6, 3.6/1763=5...(19) H GLN 64 + QG2 THR 356 OK 45 99 - 45 - 6.8/1772=9, 6.8/1770=8, 392/2.1=7, 392/3.2=6...(12) H GLN 64 + QG2 THR 56 OK 43 99 - 44 - 6.8/1772=9, 6.8/1770=8, 392/2.1=7, 392/3.2=6...(11) HE1 HIS 51 - QG2 THR 56 OK 13 78 - 17 - 64/3.2=3, 258/2078=2, 258/2078=2, 64/5.8=2...(8) HE1 HIS 51 - QG2 THR 356 OK 13 78 - 17 - 64/3.2=3, 258/2078=2, 258/2078=2, 64/5.8=2...(8) H LEU 93 - QG2 THR 356 OK 12 100 - 12 - 439/4.2=2 H LEU 93 - QG2 THR 56 OK 11 100 - 11 - 439/4.2=2 H LEU 45 - QG2 THR 356 lone 4 71 - 6 - H LEU 45 - QG2 THR 56 lone 4 71 - 5 - Peak 1775 from c13no.peaks (8.44, 1.28, 22.46 ppm; 4.76 A): 4 out of 6 assignments used, quality = 0.99: H GLU 54 + QG2 THR 56 OK 70 100 - 70 - 4.4/2078=11, 4.7/2081=9, 4.7/2082=9, 4.7/812=8...(24) H GLU 54 + QG2 THR 356 OK 68 100 - 69 - 4.4/2078=12, 4.7/2081=9, 4.7/2082=8, 4.7/812=7...(26) H GLU 53 + QG2 THR 56 OK 61 95 - 65 - 4.5/2078=11, 3.9/2081=11, 3.9/2082=10, 4.6/248=9...(24) H GLU 53 + QG2 THR 356 OK 61 95 - 65 - 4.5/2078=11, 3.9/2081=11, 3.9/2082=10, 4.6/248=9...(23) H ARG 44 - QG2 THR 356 lone 5 97 - 5 - H ARG 44 - QG2 THR 56 lone 4 97 - 5 - Peak 1776 from c13no.peaks (8.59, 1.28, 22.46 ppm; 4.48 A): 2 out of 8 assignments used, quality = 0.84: H GLU 60 + QG2 THR 356 OK 60 99 - 61 - 865=14, 4.0/2233=8, 4.8/2231=7, 398/4.2=7...(21) H GLU 60 + QG2 THR 56 OK 59 99 - 61 - 865=13, 4.0/2233=8, 4.8/2231=7, 398/4.2=7...(21) H GLN 105 - QG2 THR 56 lone 9 98 - 10 - 398/4.2=1, 1218/5.5=1 H GLN 105 - QG2 THR 356 lone 9 98 - 9 - 398/4.2=1, 1218/5.3=1 H CYS 69 - QG2 THR 356 lone 7 100 - 7 - 398/4.2=1 H CYS 69 - QG2 THR 56 lone 7 100 - 7 - 398/4.2=1 H GLY 39 - QG2 THR 356 lone 7 99 - 7 - 398/4.2=1, 646/5.3=1 H GLY 39 - QG2 THR 56 lone 7 99 - 7 - 398/4.2=1, 646/5.5=1 Peak 1777 from c13no.peaks (0.28, -0.65, 21.81 ppm; 3.02 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + QD2 LEU 73 OK 99 99 - 100 - 2.1=100 QD1 LEU 73 + QD2 LEU 373 OK 85 99 - 86 - 1930=23, 2.1/1909=11, 1915/2.1=9, 3.1/1894=7...(41) QD2 LEU 62 - QD2 LEU 373 OK 35 100 - 35 - 3.1/1781=6, 1915/2.1=3, 242/3.1=2, ~2278=2...(9) QD2 LEU 62 - QD2 LEU 73 OK 34 100 - 34 - 3.1/1781=6, 1915/2.1=3, 242/3.1=2, ~2269=2...(8) HB3 ARG 44 - QD2 LEU 373 OK 17 96 - 18 - 1915/2.1=1 HB3 ARG 44 - QD2 LEU 73 OK 17 96 - 18 - 1915/2.1=1 ?HB3 LEU 73 - QD2 LEU 373 lone 0 39 - 1 - ?HB3 LEU 73 - QD2 LEU 73 lone 0 39 - 1 - Peak 1780 from c13no.peaks (0.98, -0.65, 21.81 ppm; 3.38 A): 4 out of 10 assignments used, quality = 0.99: ?HB3 LEU 73 + QD2 LEU 373 OK 70 100 - 70 - 1894=19, 1896/2.1=14, 1911/3.1=14, 1895/2.1=14...(17) ?HB3 LEU 73 + QD2 LEU 73 OK 70 100 - 70 - 1894=19, 1896/2.1=14, 1911/3.1=14, 1895/2.1=14...(16) QD2 LEU 87 + QD2 LEU 373 OK 63 87 - 72 - 3134=22, 2.1/3133=14, 3110/2.1=10, 2.1/3132=10...(24) QD2 LEU 87 + QD2 LEU 73 OK 63 87 - 72 - 3134=22, 2.1/3133=14, 3110/2.1=10, 2.1/3132=10...(24) HG LEU 65 - QD2 LEU 373 OK 31 99 - 31 - 2375/2.1=4, ~2361=3, ~2374=3, 2.1/1932=2...(11) HG LEU 65 - QD2 LEU 73 OK 30 99 - 30 - 2375/2.1=4, ~2361=3, ~2374=3, 2.1/1932=2...(11) QG2 VAL 119 - QD2 LEU 373 OK 14 100 - 14 - ~3950=4, 1919/2.1=2, 1754/3.1=1, 1900/3.1=1 QG2 VAL 119 - QD2 LEU 73 OK 14 100 - 13 - ~3950=4, 1919/2.1=2, 1754/3.1=1, 1900/3.1=1 QD2 LEU 68 - QD2 LEU 373 OK 12 91 - 14 - 1919/2.1=1, 1900/3.1=1, 2483/4.0=1, 753/4.7=1 QD2 LEU 68 - QD2 LEU 73 OK 12 91 - 13 - 1919/2.1=1, 1900/3.1=1, 2483/4.0=1, 753/4.7=1 Peak 1781 from c13no.peaks (1.30, -0.65, 21.81 ppm; 3.78 A): 2 out of 8 assignments used, quality = 0.51: HB3 LEU 62 + QD2 LEU 373 OK 30 93 - 32 - 2284/2.1=4, 3.1/1777=4, ~2261=2, ~2278=2...(13) HB3 LEU 62 + QD2 LEU 73 OK 30 93 - 32 - 2284/2.1=4, 3.1/1777=4, ~2261=2, ~2278=2...(13) HG3 GLN 91 - QD2 LEU 373 lone 7 77 - 9 - 3215/3.1=2, ~3213=1, ~3218=1, ~3209=1 HG3 GLN 91 - QD2 LEU 73 lone 6 77 - 8 - 3215/3.1=2, ~3213=1, ~3218=1 QG2 THR 56 - QD2 LEU 373 lone 4 86 - 4 - 1771/7.2=1 QG2 THR 56 - QD2 LEU 73 lone 4 86 - 4 - 1771/7.3=1 ?HB3 LEU 73 - QD2 LEU 373 lone 2 87 - 2 - ?HB3 LEU 73 - QD2 LEU 73 lone 1 87 - 2 - Peak 1782 from c13no.peaks (1.77, -0.65, 21.81 ppm; 3.35 A): 6 out of 32 assignments used, quality = 1.00: QE MET 83 + QD2 LEU 373 OK 66 100 - 67 - 2937=18, 1635/2.1=12, 3.3/2956=7, 4.2/2964=6...(23) QE MET 83 + QD2 LEU 73 OK 65 100 - 66 - 2937=17, 1635/2.1=11, 3.3/2956=7, 4.2/2964=6...(23) QB LEU 84 + QD2 LEU 373 OK 64 87 - 73 - 2.3/3067=15, 2938=12, 2.5/2941=6, ~2997=6...(31) QB LEU 84 + QD2 LEU 73 OK 64 87 - 73 - 2.3/3067=15, 2938=12, 2.5/2941=6, 3.3/1082=6...(31) HB2 LEU 86 + QD2 LEU 73 OK 61 98 - 63 - 3.1/3068=14, 1.8/3065=12, 3.2/1101=10, 2.9/3066=7...(18) HB2 LEU 86 + QD2 LEU 373 OK 61 98 - 62 - 3.1/3068=14, 1.8/3065=11, 3.2/1101=9, 2.9/3066=7...(19) HB2 LEU 62 - QD2 LEU 373 OK 27 81 - 33 - 1.8/1781=11, 3.1/1777=3, ~2284=2, 152/2.1=2...(10) HB2 LEU 62 - QD2 LEU 73 OK 26 81 - 32 - 1.8/1781=10, 3.1/1777=3, ~2284=2, 152/2.1=2...(10) HB3 ARG 74 - QD2 LEU 73 OK 21 70 - 30 - 7.0=11, 4.0/1001=6, 5.9/238=4, 7.2/106=2...(7) HB3 ARG 74 - QD2 LEU 373 OK 20 70 - 29 - 4.0/1001=6, 5.9/238=4, 7.2/106=3, 7.0/1930=2...(11) HG2 ARG 70 - QD2 LEU 373 OK 11 62 - 18 - 2608/5.2=3, 3.0/1783=2, 2586/4.0=1, 2574/3.1=1...(7) HB2 ARG 108 - QD2 LEU 373 OK 11 97 - 11 - 3659/5.2=2, 3.9/1789=2, 4.8/1784=1 HG2 ARG 70 - QD2 LEU 73 OK 11 62 - 18 - 2608/5.5=2, 3.0/1783=2, 2586/4.0=1, 2574/3.1=1...(6) HB2 ARG 108 - QD2 LEU 73 OK 10 97 - 11 - 3659/5.5=2, 3.9/1789=1, 4.8/1784=1 HB2 LEU 45 - QD2 LEU 373 OK 10 87 - 11 - HB2 LEU 45 - QD2 LEU 73 poor 10 87 - 11 - HG3 PRO 109 - QD2 LEU 373 poor 10 72 - 13 - 2.3/1784=3, ~1924=2, ~1905=1 HG3 PRO 109 - QD2 LEU 73 poor 9 72 - 13 - 2.3/1784=3, ~1924=2, ~1905=1 QB ARG 48 - QD2 LEU 373 lone 6 96 - 6 - 3.2/1790=1 QB ARG 48 - QD2 LEU 73 lone 6 96 - 6 - 3.2/1790=1 HG2 ARG 78 - QD2 LEU 373 lone 6 99 - 6 - HG2 ARG 78 - QD2 LEU 73 lone 6 99 - 6 - HB3 GLU 53 - QD2 LEU 73 lone 5 86 - 5 - HB3 GLU 53 - QD2 LEU 373 lone 5 86 - 5 - HG3 ARG 103 - QD2 LEU 373 lone 4 59 - 7 - HG3 ARG 103 - QD2 LEU 73 lone 4 59 - 6 - HG3 ARG 123 - QD2 LEU 373 lone 4 81 - 4 - HG3 ARG 123 - QD2 LEU 73 lone 3 81 - 4 - HB3 ARG 124 - QD2 LEU 373 lone 3 67 - 5 - HB3 ARG 124 - QD2 LEU 73 lone 3 67 - 4 - HB3 GLU 41 - QD2 LEU 373 lone 1 75 - 2 - HB3 GLU 41 - QD2 LEU 73 lone 1 75 - 2 - Peak 1783 from c13no.peaks (3.23, -0.65, 21.81 ppm; 3.36 A): 2 out of 14 assignments used, quality = 0.98: HA LEU 73 + QD2 LEU 73 OK 86 100 - 86 - 4.0=57, 3.0/106=12, 3.0/1894=10, 236/2.1=8...(27) HA LEU 73 + QD2 LEU 373 OK 85 100 - 86 - 238=23, 3.0/106=12, 3.0/1894=10, 4.0/1930=9...(36) HD2 ARG 70 - QD2 LEU 373 OK 23 99 - 23 - 2606/5.2=4, 1922/2.1=2, 1899/3.1=2, 239/3.1=2...(7) HD2 ARG 70 - QD2 LEU 73 OK 22 99 - 22 - 2606/5.5=3, 1899/3.1=2, 1922/2.1=2, 239/3.1=2...(7) HD3 PRO 97 - QD2 LEU 373 lone 9 99 - 9 - 3376/3.1=2, ~3415=1 HD3 PRO 97 - QD2 LEU 73 lone 9 99 - 9 - 3376/3.1=2 QD ARG 103 - QD2 LEU 373 lone 8 96 - 8 - QD ARG 103 - QD2 LEU 73 lone 7 96 - 8 - HB2 PHE 50 - QD2 LEU 373 lone 7 67 - 10 - 2013/3.1=2, ~2009=2, ~279=2 HB2 PHE 50 - QD2 LEU 73 lone 6 67 - 9 - 2013/3.1=2, ~2009=2, ~279=2 QD ARG 124 - QD2 LEU 373 lone 4 95 - 4 - QD ARG 124 - QD2 LEU 73 lone 4 95 - 4 - QD ARG 46 - QD2 LEU 373 lone 3 79 - 4 - QD ARG 46 - QD2 LEU 73 lone 3 79 - 4 - Peak 1784 from c13no.peaks (3.68, -0.65, 21.81 ppm; 3.96 A): 2 out of 6 assignments used, quality = 0.95: HA MET 83 + QD2 LEU 373 OK 77 92 - 84 - 2973=23, 3.0/2964=12, 2.9/1072=10, 3.0/2970=10...(32) HA MET 83 + QD2 LEU 73 OK 77 92 - 84 - 2973=23, 3.0/2964=12, 2.9/1072=10, 3.0/2970=10...(32) HD2 PRO 109 - QD2 LEU 373 OK 22 91 - 24 - 1924/2.1=3, ~1905=2, 4.8/1789=2, 3679/6.1=2...(8) HD2 PRO 109 - QD2 LEU 73 OK 21 91 - 23 - 1924/2.1=3, ~1905=2, 4.8/1789=2, 3679/6.6=1...(7) HD3 PRO 40 - QD2 LEU 373 lone 3 79 - 4 - HD3 PRO 40 - QD2 LEU 73 lone 3 79 - 3 - Peak 1785 from c13no.peaks (4.21, -0.65, 21.81 ppm; 5.23 A): 2 out of 18 assignments used, quality = 0.95: HA LEU 86 + QD2 LEU 73 OK 79 89 - 89 - 3.6/3068=23, 3.0/1101=22, 2.9/3065=21, 3.6/1102=18...(28) HA LEU 86 + QD2 LEU 373 OK 79 89 - 88 - 3.6/3068=23, 3.0/1101=21, 2.9/3065=19, 3.6/1102=18...(28) HA GLU 67 - QD2 LEU 373 OK 27 99 - 27 - ~955=7, ~2464=3, 2481/5.2=2, ~1926=2...(9) HA GLU 67 - QD2 LEU 73 OK 26 99 - 27 - ~955=7, ~2464=2, 2481/5.5=2, ~1926=2...(9) HA GLU 60 - QD2 LEU 373 OK 16 87 - 18 - 8.8/1781=4, ~865=3, ~2233=2, ~2236=2...(7) HA GLU 60 - QD2 LEU 73 OK 15 87 - 17 - 8.8/1781=4, ~865=3, ~2233=2, ~2236=2...(6) HA ARG 103 - QD2 LEU 373 OK 15 72 - 21 - 3.0/1341=3, ~234=2, 3.8/3066=2, 445/4.0=1...(8) HA ARG 103 - QD2 LEU 73 OK 15 72 - 20 - 3.0/1341=3, ~234=2, 3.8/3066=2, 445/4.0=1...(8) HA GLU 76 - QD2 LEU 373 lone 8 93 - 9 - ~1008=2, 252/8.1=1 HA GLU 76 - QD2 LEU 73 lone 8 93 - 9 - ~1008=1, 252/8.6=1 HA LEU 118 - QD2 LEU 373 lone 6 92 - 7 - HA LEU 118 - QD2 LEU 73 lone 6 92 - 7 - HA GLU 53 - QD2 LEU 73 lone 6 64 - 9 - ~2081=1, ~2082=1 HA GLU 53 - QD2 LEU 373 lone 6 64 - 9 - ~2081=1, ~2078=1 HA2 GLY 39 - QD2 LEU 373 lone 5 99 - 5 - HA2 GLY 39 - QD2 LEU 73 lone 5 99 - 5 - HA3 GLY 57 - QD2 LEU 73 lone 4 100 - 4 - ~827=1, 5.7/1781=1 HA3 GLY 57 - QD2 LEU 373 lone 4 100 - 4 - ~827=1, 5.7/1781=1 Peak 1786 from c13no.peaks (7.17, -0.65, 21.81 ppm; 4.11 A): 4 out of 6 assignments used, quality = 0.98: HD1 TRP 72 + QD2 LEU 373 OK 72 96 - 75 - 227=22, 2.6/262=12, 5.0/198=9, 5.1/211=9...(21) HD1 TRP 72 + QD2 LEU 73 OK 68 96 - 72 - 227=21, 2.6/262=12, 5.0/198=9, 316/4.7=9...(19) H LEU 86 + QD2 LEU 73 OK 55 72 - 76 - 1101=18, 3.2/3065=14, 4.5/3068=14, 4.5/1102=10...(24) H LEU 86 + QD2 LEU 373 OK 55 72 - 76 - 1101=18, 4.5/3068=13, 3.2/3065=13, 4.5/1102=10...(24) HZ PHE 47 - QD2 LEU 373 OK 15 92 - 16 - 2.2/1787=2, ~1926=1 HZ PHE 47 - QD2 LEU 73 OK 15 92 - 16 - 2.2/1787=1, ~1926=1 Peak 1787 from c13no.peaks (7.37, -0.65, 21.81 ppm; 4.35 A): 6 out of 14 assignments used, quality = 1.00: HZ2 TRP 72 + QD2 LEU 373 OK 81 99 - 82 - 198=25, 2.5/207=19, 2.8/262=13, 4.3/218=12...(30) HZ2 TRP 72 + QD2 LEU 73 OK 81 99 - 82 - 198=25, 2.5/207=18, 2.8/262=13, 4.3/218=12...(30) HH2 TRP 72 + QD2 LEU 373 OK 50 64 - 78 - 2.5/198=19, 2.4/218=18, 207=16, 4.3/211=12...(23) HH2 TRP 72 + QD2 LEU 73 OK 50 64 - 78 - 2.5/198=19, 2.4/218=18, 207=16, 4.3/211=12...(22) H TRP 72 + QD2 LEU 373 OK 48 70 - 68 - 4.5/106=13, 5.9/227=8, 1341=8, 6.0/211=8...(23) H TRP 72 + QD2 LEU 73 OK 46 70 - 66 - 7.3=21, 4.5/106=13, 6.0/211=8, 5.9/227=8...(17) QE PHE 47 - QD2 LEU 373 OK 24 100 - 24 - 1926/2.1=2, 2.2/1786=2, 317/3.1=2, 1935/2.1=2 QE PHE 47 - QD2 LEU 73 OK 23 100 - 23 - 1926/2.1=2, 2.2/1786=2, 317/3.1=2, 1935/2.1=2 H ILE 100 - QD2 LEU 373 OK 21 97 - 21 - ~3462=5, 234/3.1=2, 1341=2, 1935/2.1=2...(8) H GLU 67 - QD2 LEU 373 OK 20 87 - 23 - 955/3.1=9, 1926/2.1=2, 3.0/1785=2, ~2464=1 H GLU 67 - QD2 LEU 73 OK 20 87 - 23 - 955/3.1=8, 1926/2.1=2, 3.0/1785=2, ~2464=1 H ILE 100 - QD2 LEU 73 OK 20 97 - 20 - ~3462=4, 234/3.1=2, 1341=2, 1935/2.1=2...(6) H ARG 103 - QD2 LEU 373 OK 16 92 - 18 - 234/3.1=2, 1341=2, 1935/2.1=1, 1853/4.0=1...(6) H ARG 103 - QD2 LEU 73 OK 16 92 - 17 - 234/3.1=2, 1341=2, 1935/2.1=1, 1853/4.0=1...(6) Peak 1788 from c13no.peaks (7.57, -0.65, 21.81 ppm; 4.75 A): 2 out of 4 assignments used, quality = 0.98: H LEU 87 + QD2 LEU 73 OK 88 100 - 88 - 1102=25, 4.7/3068=17, 4.6/3134=16, 4.6/3133=15...(28) H LEU 87 + QD2 LEU 373 OK 87 100 - 88 - 1102=25, 4.7/3068=16, 4.6/3134=16, 4.6/3133=15...(28) H ARG 46 - QD2 LEU 373 OK 13 67 - 20 - 1927/2.1=3, 668/3.1=2, 2668/7.1=2 H ARG 46 - QD2 LEU 73 OK 13 67 - 19 - 1927/2.1=3, 668/3.1=2, 2668/7.5=1 Peak 1789 from c13no.peaks (8.00, -0.65, 21.81 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.99: H LEU 73 + QD2 LEU 73 OK 90 99 - 92 - 4.7=60, 3.0/238=17, 754/2.1=15, 1928/2.1=14...(30) H LEU 73 + QD2 LEU 373 OK 90 99 - 92 - 106=25, 3.0/238=17, 754/2.1=16, 1928/2.1=14...(36) H ARG 108 - QD2 LEU 373 OK 24 84 - 29 - 1928/2.1=3, 1250/6.7=3, 1936/2.1=3, 499/6.1=2...(13) H ARG 108 - QD2 LEU 73 OK 23 84 - 28 - 1250/6.4=3, 1928/2.1=3, 1936/2.1=3, 1907/3.1=2...(11) H ARG 124 - QD2 LEU 373 OK 15 99 - 15 - 1928/2.1=2, 1936/2.1=2, 1854/4.0=1, 1907/3.1=1 H ARG 124 - QD2 LEU 73 OK 15 99 - 14 - 1928/2.1=2, 1936/2.1=2, 1907/3.1=1, 1854/4.0=1 H ARG 78 - QD2 LEU 373 lone 3 59 - 6 - H ARG 78 - QD2 LEU 73 lone 3 59 - 5 - Peak 1790 from c13no.peaks (8.35, -0.65, 21.81 ppm; 5.13 A): 2 out of 4 assignments used, quality = 1.00: H ARG 74 + QD2 LEU 73 OK 96 99 - 96 - 5.5=80, 3.6/238=22, 1929/2.1=17, 4.6/106=17...(23) H ARG 74 + QD2 LEU 373 OK 92 99 - 93 - 1001=25, 3.6/238=21, 4.6/106=17, 1929/2.1=16...(24) H ARG 48 - QD2 LEU 373 OK 19 87 - 22 - 1929/2.1=3, 1855/4.0=2, 745/6.7=2, 289/4.7=2...(6) H ARG 48 - QD2 LEU 73 OK 18 87 - 20 - 1929/2.1=3, 1855/4.0=2, 745/7.0=2, 289/4.7=2 Peak 1791 from c13no.peaks (10.33, -0.65, 21.81 ppm; 5.10 A): 2 out of 2 assignments used, quality = 0.98: HE1 TRP 72 + QD2 LEU 373 OK 86 98 - 87 - 262=25, 2.6/227=22, 2.8/198=22, 5.0/207=15...(26) HE1 TRP 72 + QD2 LEU 73 OK 85 98 - 87 - 262=25, 2.8/198=22, 2.6/227=21, 5.0/207=15...(25) Peak 1792 from c13no.peaks (7.88, 1.44, 18.36 ppm; 2.70 A): 4 out of 20 assignments used, quality = 0.93: H ALA 42 + QB ALA 42 OK 82 100 - 82 - 2.9=79, 4.7/698=4, ~700=3, 701/5.6=2...(8) H ALA 43 + QB ALA 42 OK 45 78 - 57 - 3.6=43, 4.7/700=6, 699/2.1=5, 2.9/32=4...(8) H ALA 42 + QB ALA 342 OK 19 100 - 19 - 700=6, 580/2.1=2, 3.0/32=2, 120/5.0=2...(7) H ALA 43 + QB ALA 342 OK 11 78 - 15 - 698=3, 2.9/32=1, 699/2.1=1, 3.6/32=1...(8) H GLU 85 - QB ALA 342 lone 2 99 - 2 - H GLU 85 - QB ALA 42 lone 2 99 - 2 - H ALA 42 - QB ALA 102 lone 1 66 - 2 - H ALA 42 - QB ALA 402 lone 1 66 - 2 - H VAL 119 - QB ALA 342 lone 1 76 - 2 - H VAL 119 - QB ALA 42 lone 1 76 - 2 - HE21 GLN 71 - QB ALA 342 lone 1 89 - 1 - HE21 GLN 71 - QB ALA 42 lone 1 89 - 1 - H VAL 119 - QB ALA 402 lone 1 43 - 1 - H VAL 119 - QB ALA 102 lone 1 43 - 1 - H ALA 43 - QB ALA 402 lone 0 45 - 1 - H GLU 85 - QB ALA 102 lone 0 64 - 1 - H GLU 85 - QB ALA 402 lone 0 64 - 1 - H ALA 43 - QB ALA 102 lone 0 45 - 1 - HE21 GLN 71 - QB ALA 402 lone 0 53 - 0 - HE21 GLN 71 - QB ALA 102 lone 0 53 - 0 - Peak 1793 from c13no.peaks (8.51, 1.44, 18.36 ppm; 4.01 A): 2 out of 24 assignments used, quality = 0.61: H GLN 101 + QB ALA 102 OK 39 61 - 64 - 5.8=34, 4.5/1210=14, 4.9/4091=5, 3531/5.8=4...(16) H GLN 101 + QB ALA 402 OK 36 61 - 59 - 467/2.9=11, 471/5.0=7, 4.5/1210=7, ~485=5...(26) H LEU 89 - QB ALA 402 poor 9 67 - 14 - 457/2.9=2, 471/5.0=1 H LEU 68 - QB ALA 402 poor 9 66 - 13 - 457/2.9=2, 974/5.5=1 H LEU 89 - QB ALA 102 poor 8 67 - 12 - 457/2.9=2, 471/4.8=2, 1677/6.5=1 H LEU 68 - QB ALA 102 poor 8 66 - 12 - 457/2.9=1, 974/5.8=1, 3524/4.8=1 H ALA 116 - QB ALA 402 lone 7 67 - 10 - 457/2.9=1 H GLN 59 - QB ALA 402 poor 6 52 - 12 - 4.6/864=2, 457/2.9=1 H ALA 116 - QB ALA 102 lone 6 67 - 9 - 457/2.9=1 H GLN 59 - QB ALA 102 poor 6 52 - 11 - 4.6/864=2, 457/2.9=1 H LEU 68 - QB ALA 342 lone 5 100 - 5 - 5.2/1526=1 H LEU 68 - QB ALA 42 lone 5 100 - 5 - 5.2/1526=1 H GLN 101 - QB ALA 342 lone 3 97 - 3 - H GLN 101 - QB ALA 42 lone 3 97 - 3 - H GLN 59 - QB ALA 342 lone 3 87 - 3 - H GLN 59 - QB ALA 42 lone 3 87 - 3 - H GLY 127 - QB ALA 402 lone 2 52 - 4 - H ALA 116 - QB ALA 342 lone 2 100 - 2 - H ALA 116 - QB ALA 42 lone 2 100 - 2 - H GLY 127 - QB ALA 102 lone 2 52 - 4 - H LEU 89 - QB ALA 342 lone 2 100 - 2 - H LEU 89 - QB ALA 42 lone 2 100 - 2 - H GLY 127 - QB ALA 342 lone 1 87 - 1 - H GLY 127 - QB ALA 42 lone 1 87 - 1 - Peak 1794 from c13no.peaks (7.37, 1.45, 18.62 ppm; 3.23 A): 4 out of 24 assignments used, quality = 0.95: H ARG 103 + QB ALA 102 OK 77 97 - 79 - 3.7=66, 4.6/1210=9, 3.0/3558=7, 5.6/3593=3...(15) H ARG 103 + QB ALA 402 OK 45 97 - 46 - 242=8, 3.6/439=5, 3.0/3558=5, 458/2.9=5...(19) H ILE 100 + QB ALA 402 OK 39 100 - 39 - 242=7, 458/2.9=5, 1592/2.1=3, 244/5.0=2...(16) H ILE 100 + QB ALA 102 OK 35 100 - 35 - 8.1=6, 458/2.9=4, 1592/2.1=3, 244/4.8=2...(14) QE PHE 47 - QB ALA 402 lone 9 100 - 9 - QE PHE 47 - QB ALA 102 lone 9 100 - 9 - HZ2 TRP 72 - QB ALA 402 lone 6 100 - 6 - HZ2 TRP 72 - QB ALA 102 lone 6 100 - 6 - HZ2 TRP 72 - QB ALA 342 lone 6 67 - 9 - 1652/4.6=2, 199/8.2=2, 139/4.4=1, 1843/6.7=1 H TRP 72 - QB ALA 402 lone 6 81 - 7 - 242=1 HZ2 TRP 72 - QB ALA 42 lone 5 67 - 8 - 1652/4.6=2, 199/8.5=1 H TRP 72 - QB ALA 102 lone 5 81 - 7 - 242=1 H GLU 67 - QB ALA 402 lone 5 81 - 6 - H GLU 67 - QB ALA 102 lone 4 81 - 5 - H ARG 103 - QB ALA 342 lone 2 62 - 4 - H ARG 103 - QB ALA 42 lone 2 62 - 4 - QE PHE 47 - QB ALA 342 lone 2 67 - 3 - H TRP 72 - QB ALA 342 lone 2 47 - 5 - 1652/4.6=3 QE PHE 47 - QB ALA 42 lone 2 67 - 3 - H TRP 72 - QB ALA 42 lone 2 47 - 4 - 1652/4.6=2 H ILE 100 - QB ALA 342 lone 1 66 - 2 - H ILE 100 - QB ALA 42 lone 1 66 - 2 - H GLU 67 - QB ALA 342 lone 1 47 - 1 - H GLU 67 - QB ALA 42 lone 1 47 - 1 - Peak 1795 from c13no.peaks (8.09, 1.45, 18.62 ppm; 2.95 A): 2 out of 16 assignments used, quality = 0.99: H ALA 102 + QB ALA 102 OK 99 99 - 100 - 2.9=100 H ALA 102 + QB ALA 402 OK 47 99 - 48 - 1210=13, 2.9/439=6, 1593/2.1=5, 485/5.0=3...(20) H GLY 106 - QB ALA 102 OK 13 76 - 17 - 4.5/1218=3, 5.2/3593=3, 1593/2.1=3, 7.1/1223=1...(6) H GLY 106 - QB ALA 402 OK 13 76 - 17 - 4.5/1218=3, 1593/2.1=3, 5.2/3593=3, 7.1/1223=1...(6) H LEU 45 - QB ALA 42 poor 8 47 - 17 - 7.8=5, 1578/2.1=2, 1578/4.9=2, 124/5.9=2...(7) H LEU 45 - QB ALA 342 poor 6 47 - 13 - 1578/4.4=3, 1578/2.1=3, 124/5.5=2, 130/5.0=1 H ALA 102 - QB ALA 342 lone 2 64 - 3 - H ALA 102 - QB ALA 42 lone 2 64 - 3 - H LEU 62 - QB ALA 402 lone 2 57 - 3 - H LEU 62 - QB ALA 102 lone 1 57 - 3 - H LEU 45 - QB ALA 402 lone 1 81 - 1 - H LEU 45 - QB ALA 102 lone 1 81 - 1 - H LEU 62 - QB ALA 342 lone 1 31 - 2 - H LEU 62 - QB ALA 42 lone 1 31 - 2 - H GLY 106 - QB ALA 342 lone 1 43 - 1 - H GLY 106 - QB ALA 42 lone 1 43 - 1 - Peak 1796 from c13no.peaks (2.38, 1.45, 18.62 ppm; 4.20 A): 3 out of 40 assignments used, quality = 0.96: HG2 GLN 101 + QB ALA 102 OK 78 100 - 78 - 5.9=35, 5.1/1210=14, 1.8/4091=11, 656/4.8=10...(19) HG2 GLN 101 + QB ALA 402 OK 71 100 - 71 - 1.8/4091=9, 4097=9, 656/5.0=8, 1588/2.1=7...(29) QG GLN 105 + QB ALA 102 OK 41 78 - 53 - 2.3/1223=8, 4.2/1218=8, ~1591=7, 5.4/3593=7...(15) QG GLN 105 - QB ALA 402 OK 41 78 - 53 - 2.3/1223=9, 4.2/1218=8, ~1591=7, 5.4/3593=6...(15) HB2 PRO 98 - QB ALA 402 OK 24 81 - 30 - 2.3/3448=11, ~3437=6, 1588/2.1=2, ~484=2...(8) HB2 PRO 98 - QB ALA 102 OK 23 81 - 29 - 2.3/3448=10, ~3437=6, 1588/2.1=2, ~484=2...(8) HB2 PRO 58 - QB ALA 402 OK 11 92 - 12 - 2137/2.1=1, 6.7/864=1 HB2 PRO 58 - QB ALA 102 OK 11 92 - 12 - 2137/2.1=1, 6.7/864=1 HG2 GLU 67 - QB ALA 402 lone 10 100 - 9 - 2454/2.1=2 HG2 GLU 67 - QB ALA 102 lone 9 100 - 9 - 2454/2.1=2 HG3 GLU 60 - QB ALA 402 poor 7 73 - 10 - 4.8/864=2, 5.2/893=1 HG3 GLU 60 - QB ALA 102 lone 7 73 - 9 - 4.8/864=2, 5.2/893=1 HG2 GLU 60 - QB ALA 402 lone 5 63 - 8 - 4.8/864=2, 5.2/893=1 HG2 GLU 60 - QB ALA 102 lone 5 63 - 8 - 4.8/864=2, 5.2/893=1 HG2 GLU 85 - QB ALA 342 lone 5 60 - 8 - 3034/5.0=1 HG2 GLU 85 - QB ALA 42 lone 5 60 - 8 - 3034/5.0=1 HG2 GLU 114 - QB ALA 402 lone 5 96 - 5 - HG2 GLU 114 - QB ALA 102 lone 4 96 - 5 - HG2 GLU 114 - QB ALA 342 lone 3 60 - 6 - 3867/5.0=2 HG2 GLU 76 - QB ALA 402 lone 3 98 - 3 - HG2 GLU 76 - QB ALA 102 lone 3 98 - 3 - HG2 GLU 114 - QB ALA 42 lone 3 60 - 5 - 3867/5.0=2 HG2 GLU 67 - QB ALA 342 lone 2 66 - 4 - HG2 GLU 67 - QB ALA 42 lone 2 66 - 4 - HG2 GLN 101 - QB ALA 342 lone 2 66 - 3 - HG2 GLN 101 - QB ALA 42 lone 2 66 - 3 - HG2 GLU 85 - QB ALA 402 lone 2 96 - 2 - HG2 GLU 85 - QB ALA 102 lone 2 96 - 2 - QG GLN 105 - QB ALA 342 lone 2 45 - 4 - QG GLN 105 - QB ALA 42 lone 2 45 - 4 - HB2 PRO 58 - QB ALA 342 lone 1 56 - 3 - HG3 GLU 60 - QB ALA 342 lone 1 42 - 3 - HB2 PRO 58 - QB ALA 42 lone 1 56 - 3 - HG3 GLU 60 - QB ALA 42 lone 1 42 - 3 - HG2 GLU 60 - QB ALA 342 lone 1 35 - 3 - HG2 GLU 60 - QB ALA 42 lone 1 35 - 3 - HB2 PRO 98 - QB ALA 342 lone 1 47 - 2 - HB2 PRO 98 - QB ALA 42 lone 1 47 - 2 - HG2 GLU 76 - QB ALA 342 lone 0 63 - 1 - HG2 GLU 76 - QB ALA 42 lone 0 63 - 1 - Peak 1797 from c13no.peaks (3.25, 1.44, 18.36 ppm; 4.40 A): 10 out of 36 assignments used, quality = 0.85: QD ARG 103 + QB ALA 102 OK 39 66 - 60 - 6.6=29, 4.0/3558=10, 5.1/242=7, 6.1/3593=6...(12) QD ARG 103 + QB ALA 402 OK 30 66 - 46 - 4.0/3558=7, 6.1/3593=5, 3560/3.6=4, 5.1/242=4...(20) HD3 PRO 97 + QB ALA 402 OK 15 61 - 25 - 6.4/3448=5, 2728/7.2=3, 3377/7.4=2, 1614/7.7=2...(9) HD3 PRO 97 + QB ALA 102 OK 13 61 - 22 - 6.4/3448=5, 1614/6.5=3, 2728/8.0=2, 3378/8.4=2...(7) HB2 PHE 50 + QB ALA 342 OK 13 96 - 13 - 4.4/268=2, 694/3.6=2, 2012/4.6=2, 2014/8.2=1...(7) HB2 PHE 50 + QB ALA 42 OK 12 96 - 12 - 4.4/268=2, 694/3.6=2, 2012/4.6=2, 2014/8.5=1...(7) QD ARG 46 + QB ALA 342 OK 12 99 - 12 - 1580/4.4=3, 694/3.6=2, 1580/2.1=2, ~1584=1...(6) QD ARG 46 + QB ALA 42 OK 11 99 - 11 - 694/3.6=2, 1580/4.9=2, 1580/2.1=2, 682/7.8=2...(6) HA LEU 73 + QB ALA 342 OK 10 96 - 11 - 694/3.6=3, 1580/4.4=2, 1580/2.1=2, 712/5.5=1 HA LEU 73 + QB ALA 42 OK 10 96 - 10 - 694/3.6=3, 1580/2.1=2, 1580/4.9=1 HD3 PRO 97 - QB ALA 342 lone 9 97 - 9 - 1580/2.1=2, 694/3.6=2, 1580/4.4=1 HD3 PRO 97 - QB ALA 42 lone 9 97 - 9 - 1580/2.1=2, 694/3.6=2, 1580/4.9=1 HA LEU 73 - QB ALA 402 poor 9 60 - 14 - ~1212=3, 1853/3.6=1, 449/5.7=1, 445/4.9=1 HA LEU 73 - QB ALA 102 poor 8 60 - 13 - ~1212=3, 1853/3.7=1, 1614/6.5=1, 449/5.5=1 HB2 PHE 50 - QB ALA 402 poor 6 60 - 11 - 4.4/268=3, 79/2.1=1 QD ARG 103 - QB ALA 342 lone 6 100 - 6 - QD ARG 103 - QB ALA 42 lone 6 100 - 6 - HB2 PHE 50 - QB ALA 102 poor 6 60 - 10 - 4.4/268=3, 79/2.1=1 HD2 ARG 70 - QB ALA 402 lone 5 50 - 10 - ~1589=3, 2601/3.6=1 HD2 ARG 70 - QB ALA 102 lone 5 50 - 9 - ~1589=3 QD ARG 46 - QB ALA 402 lone 3 64 - 4 - QD ARG 46 - QB ALA 102 lone 3 64 - 4 - HD2 ARG 108 - QB ALA 102 lone 2 42 - 6 - 3657/3.7=1 HD2 ARG 108 - QB ALA 402 lone 2 42 - 6 - 3657/3.6=1 HD2 ARG 70 - QB ALA 342 lone 2 85 - 2 - HD2 ARG 70 - QB ALA 42 lone 2 85 - 2 - HB2 PHE 47 - QB ALA 342 lone 2 68 - 2 - HB2 PHE 47 - QB ALA 42 lone 1 68 - 2 - HB2 PHE 47 - QB ALA 402 lone 1 38 - 3 - HB2 PHE 47 - QB ALA 102 lone 1 38 - 3 - ~1591=1 QD ARG 124 - QB ALA 342 lone 1 68 - 1 - QD ARG 124 - QB ALA 42 lone 1 68 - 1 - HD2 ARG 108 - QB ALA 342 lone 1 73 - 1 - QD ARG 124 - QB ALA 402 lone 1 38 - 2 - HD2 ARG 108 - QB ALA 42 lone 1 73 - 1 - QD ARG 124 - QB ALA 102 lone 1 38 - 2 - Peak 1799 from c13no.peaks (1.53, 2.61, 42.84 ppm; 4.99 A): 4 out of 18 assignments used, quality = 0.94: HB2 ARG 44 + HD3 ARG 44 OK 63 63 - 100 - 3.9=100 HB2 ARG 44 + HD3 ARG 344 OK 57 63 - 91 - 2.9/1802=17, ~1817=12, 1.8/1801=12, 2.9/1800=11...(28) HG3 ARG 70 + HD3 ARG 344 OK 38 100 - 38 - ~1819=7, 1805/1.8=5, ~2598=5, ~2600=5...(11) HG3 ARG 70 + HD3 ARG 44 OK 37 100 - 37 - ~1819=6, 1805/1.8=5, ~2598=5, ~2600=5...(11) QB ALA 63 - HD3 ARG 344 OK 14 85 - 17 - 654/2.9=6, 7.6/2370=2, 6.2/1835=2, 5.8/1801=2...(6) QB ALA 63 - HD3 ARG 44 OK 14 85 - 16 - 654/2.9=6, 7.6/2370=2, 6.2/1835=2, 5.8/1801=2...(6) HB3 ARG 78 - HD3 ARG 344 OK 13 100 - 13 - 2823=3, 1.8/2780=2, 1805/1.8=1, 4.0/1022=1 HB3 ARG 78 - HD3 ARG 44 OK 13 100 - 12 - 2823=3, 1.8/2780=2, 1805/1.8=1, 4.0/1022=1 HB3 LEU 68 - HD3 ARG 344 OK 11 92 - 12 - 3.1/2498=2, 1805/1.8=1, 7.6/1820=1 HB3 LEU 68 - HD3 ARG 44 OK 11 92 - 12 - 3.1/2498=2, 1805/1.8=1, 7.6/1820=1 QG ARG 108 - HD3 ARG 44 lone 7 100 - 6 - 1805/1.8=1, ~3665=1 QG ARG 108 - HD3 ARG 344 lone 7 100 - 6 - 1805/1.8=1, ~3665=1 QB ALA 117 - HD3 ARG 344 lone 4 99 - 4 - QB ALA 117 - HD3 ARG 44 lone 4 99 - 4 - HB2 LEU 96 - HD3 ARG 344 lone 4 93 - 4 - HB2 LEU 96 - HD3 ARG 44 lone 4 93 - 4 - ?HB3 LEU 73 - HD3 ARG 344 lone 1 58 - 1 - ?HB3 LEU 73 - HD3 ARG 44 lone 1 58 - 1 - Peak 1800 from c13no.peaks (0.62, 2.61, 42.84 ppm; 4.87 A): 2 out of 6 assignments used, quality = 0.99: HG2 ARG 44 + HD3 ARG 44 OK 95 95 - 100 - 3.0=100 HG2 ARG 44 + HD3 ARG 344 OK 90 95 - 96 - 1.8/1802=19, 1829/3.0=16, ~1817=14, 1831=13...(34) QD2 LEU 65 - HD3 ARG 344 OK 44 85 - 52 - 2370=7, 2408/2.9=6, 1816/1.8=6, 1822/3.0=5...(15) QD2 LEU 65 - HD3 ARG 44 OK 43 85 - 51 - 2370=7, 2408/2.9=6, 1816/1.8=6, 1822/3.0=5...(15) ?HB3 LEU 73 - HD3 ARG 344 lone 3 85 - 4 - ?HB3 LEU 73 - HD3 ARG 44 lone 3 85 - 4 - Peak 1801 from c13no.peaks (0.28, 2.61, 42.84 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.99: HB3 ARG 44 + HD3 ARG 44 OK 92 92 - 100 - 3.9=100 HB3 ARG 44 + HD3 ARG 344 OK 86 92 - 94 - 2.9/1802=18, 1815/3.0=14, ~1817=13, 2.9/1800=12...(30) QD1 LEU 73 - HD3 ARG 344 OK 31 100 - 31 - ~656=10, 8.3/1832=2, 1151/5.5=2, 1806/3.8=1...(7) QD1 LEU 73 - HD3 ARG 44 OK 30 100 - 30 - ~656=9, 8.3/1832=2, 1151/5.4=2, 1806/3.9=1...(7) QD2 LEU 62 - HD3 ARG 344 OK 26 99 - 26 - 2315/2.9=6, ~2306=3, 1151/5.5=2, 1806/3.8=2...(7) QD2 LEU 62 - HD3 ARG 44 OK 25 99 - 25 - 2315/2.9=6, ~2306=3, 1806/3.9=2, 1151/5.4=2...(7) ?HB3 LEU 73 - HD3 ARG 344 lone 1 39 - 3 - ?HB3 LEU 73 - HD3 ARG 44 lone 1 39 - 3 - Peak 1802 from c13no.peaks (-0.75, 2.61, 42.84 ppm; 4.90 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HD3 ARG 44 OK 100 100 - 100 - 3.0=100 HG3 ARG 44 + HD3 ARG 344 OK 97 100 - 97 - 1817/1.8=19, 1829/3.0=17, 655/2.9=14, 1.8/1800=13...(41) Peak 1803 from c13no.peaks (3.19, 2.61, 42.84 ppm; 4.27 A): 2 out of 10 assignments used, quality = 1.00: HD2 ARG 44 + HD3 ARG 44 OK 97 97 - 100 - 1.8=100 HD2 ARG 44 + HD3 ARG 344 OK 86 97 - 89 - 1804=14, 3.0/1802=13, 1817/3.0=12, 2.9/1835=10...(30) HD3 ARG 70 - HD3 ARG 344 OK 17 60 - 29 - ~2600=4, ~1819=4, 2598/2.9=4, 3.0/1799=3...(11) HD3 ARG 70 - HD3 ARG 44 OK 17 60 - 28 - ~2600=4, ~1819=4, 2598/2.9=4, 3.0/1799=3...(11) QD ARG 74 - HD3 ARG 344 OK 12 100 - 12 - 1828/3.0=1, 1808/3.8=1, 651/2.9=1 HD3 PRO 75 - HD3 ARG 344 OK 11 92 - 12 - ~1819=2, 651/2.9=1, 1828/3.0=1 QD ARG 74 - HD3 ARG 44 OK 11 100 - 11 - 1828/3.0=1, 1808/3.9=1, 651/2.9=1 HD3 PRO 75 - HD3 ARG 44 OK 11 92 - 12 - ~1819=2, 651/2.9=1, 1828/3.0=1 QD ARG 124 - HD3 ARG 344 lone 0 63 - 1 - QD ARG 124 - HD3 ARG 44 lone 0 63 - 1 - Peak 1804 from c13no.peaks (2.62, 3.18, 42.84 ppm; 4.27 A): 2 out of 10 assignments used, quality = 1.00: HD3 ARG 44 + HD2 ARG 44 OK 99 99 - 100 - 1.8=100 HD3 ARG 44 + HD2 ARG 344 OK 88 99 - 89 - 1803=16, 1802/3.0=12, 3.0/1817=12, 1835/2.9=10...(30) HB3 PHE 50 - HD2 ARG 344 OK 32 100 - 32 - 2011/3.0=6, ~2014=4, ~81=3, 652/2.9=3...(12) HB3 PHE 50 - HD2 ARG 44 OK 31 100 - 31 - 2011/3.0=6, ~2014=4, ~81=3, 652/2.9=3...(12) HG2 MET 83 - HD2 ARG 344 OK 16 81 - 20 - ~1820=4, ~2950=2, ~653=2, 1831/3.0=2...(10) HG2 MET 83 - HD2 ARG 44 OK 16 81 - 20 - ~1820=4, ~2950=2, ~653=2, 1831/3.0=2...(10) HB2 CYS 69 - HD2 ARG 344 OK 14 92 - 15 - 6.2/1819=3, 7.3/1818=1, 7.3/1805=1, 652/2.9=1 HB2 CYS 69 - HD2 ARG 44 OK 14 92 - 15 - 6.2/1819=3, 7.3/1818=1, 7.3/1805=1, 652/2.9=1 HB3 ASP 37 - HD2 ARG 344 lone 1 76 - 1 - HB3 ASP 37 - HD2 ARG 44 lone 1 76 - 1 - Peak 1805 from c13no.peaks (1.53, 3.18, 42.84 ppm; 4.09 A): 4 out of 20 assignments used, quality = 0.94: HB2 ARG 44 + HD2 ARG 44 OK 71 71 - 100 - 3.9=100 HB2 ARG 44 + HD2 ARG 344 OK 57 71 - 80 - 2.9/1817=11, ~1802=8, 3.9/1803=8, 2.9/1816=7...(31) HG3 ARG 70 + HD2 ARG 344 OK 29 100 - 29 - 2.5/1819=6, 1.8/1818=5, ~2598=3, 1799/1.8=3...(9) HG3 ARG 70 + HD2 ARG 44 OK 29 100 - 29 - 2.5/1819=6, 1.8/1818=5, ~2598=3, 1799/1.8=3...(9) QB ALA 63 - HD2 ARG 344 poor 8 78 - 10 - 654/2.9=4, 7.6/1816=1, 1799/1.8=1, 2321/5.5=1 QB ALA 63 - HD2 ARG 44 lone 8 78 - 10 - 654/2.9=3, 7.6/1816=1, 1799/1.8=1 HB3 LEU 68 - HD2 ARG 344 lone 8 96 - 8 - 8.1/1819=1, 2523/1837=1, 1799/1.8=1 HB3 LEU 68 - HD2 ARG 44 lone 8 96 - 8 - 8.1/1819=1, 2523/1837=1 HB3 ARG 78 - HD2 ARG 344 lone 6 100 - 6 - 2823/1.8=2, ~2780=1 HB3 ARG 78 - HD2 ARG 44 lone 6 100 - 6 - 2823/1.8=2, ~2780=1 QG ARG 108 - HD2 ARG 44 lone 6 100 - 6 - QG ARG 108 - HD2 ARG 344 lone 6 100 - 6 - QB ALA 117 - HD2 ARG 44 lone 3 100 - 3 - QB ALA 117 - HD2 ARG 344 lone 3 100 - 3 - HB3 LYS 80 - HD2 ARG 344 lone 2 60 - 4 - HB3 LYS 80 - HD2 ARG 44 lone 2 60 - 4 - HB2 LEU 96 - HD2 ARG 44 lone 2 89 - 2 - HB2 LEU 96 - HD2 ARG 344 lone 2 89 - 2 - ?HB3 LEU 73 - HD2 ARG 344 lone 0 59 - 1 - ?HB3 LEU 73 - HD2 ARG 44 lone 0 59 - 1 - Peak 1806 from c13no.peaks (0.30, 1.50, 29.57 ppm; 4.70 A): 2 out of 8 assignments used, quality = 1.00: HB3 ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 1.8=100 HB3 ARG 44 + HB2 ARG 344 OK 89 100 - 89 - 1811=16, 1815/2.8=13, ~1815=10, ~1811=10...(29) QD2 LEU 62 - HB2 ARG 44 OK 24 95 - 26 - 2315/4.7=3, 1151/3.0=3, 4.4/1840=2, 1821/2.9=2...(14) QD2 LEU 62 - HB2 ARG 344 OK 24 95 - 25 - 2315/5.0=3, 1151/3.0=3, 4.4/1840=2, 1821/2.8=2...(13) QD1 LEU 73 - HB2 ARG 344 OK 19 87 - 21 - 1151/3.0=3, ~1777=2, 708/4.1=2, 1801/3.8=2...(8) QD1 LEU 73 - HB2 ARG 44 OK 18 87 - 21 - 1151/3.0=3, ~1777=2, 708/4.0=2, 1801/3.9=2...(8) ?HB3 LEU 73 - HB2 ARG 344 poor 6 42 - 14 - 656/5.0=11, 1821/2.8=1 ?HB3 LEU 73 - HB2 ARG 44 poor 5 42 - 13 - 656/4.7=10, 1821/2.9=1 Peak 1807 from c13no.peaks (2.74, 1.50, 29.57 ppm; 5.00 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 44 + HB2 ARG 44 OK 100 100 - 100 - 3.0=100 HA ARG 44 + HB2 ARG 344 OK 93 100 - 93 - 1153/2.8=18, 1152=14, 1151/1.8=13, 1154/2.8=12...(31) HG2 GLN 64 - HB2 ARG 344 OK 20 97 - 21 - 2340/5.0=4, 1812/1.8=3, 1830/2.8=3, 1827/2.8=2...(8) HG2 GLN 64 - HB2 ARG 44 OK 20 97 - 20 - 2340/4.7=4, 1812/1.8=3, 1830/2.9=3, 1827/2.9=2...(8) QB PRO 40 - HB2 ARG 44 OK 19 100 - 19 - 695/7.0=3, 1629/5.8=2, 1812/1.8=2, ~10=2...(10) HB3 TRP 72 - HB2 ARG 344 OK 18 68 - 26 - 5.2/256=5, 1629/6.0=4, 1812/1.8=3, 2643/4.1=3...(11) HB3 TRP 72 - HB2 ARG 44 OK 18 68 - 26 - 5.2/256=5, 1629/5.8=4, 1812/1.8=3, 2643/4.0=3...(10) QB PRO 40 - HB2 ARG 344 OK 17 100 - 17 - 1812/1.8=2, 1629/6.0=2, ~10=2, 695/7.2=2...(9) HB3 ASP 120 - HB2 ARG 344 lone 7 87 - 8 - 1487=1 HB3 ASP 120 - HB2 ARG 44 lone 7 87 - 7 - 1487=1 Peak 1808 from c13no.peaks (3.19, 1.50, 29.57 ppm; 5.09 A): 2 out of 10 assignments used, quality = 1.00: HD2 ARG 44 + HB2 ARG 44 OK 98 98 - 100 - 3.9=100 HD2 ARG 44 + HB2 ARG 344 OK 92 98 - 94 - 1817/2.8=17, ~1802=13, 1803/3.8=12, ~1815=11...(31) QD ARG 74 - HB2 ARG 344 OK 17 100 - 17 - 2668/7.8=3, 1828/2.8=2, 1150/3.0=2, 705/4.1=2...(8) QD ARG 74 - HB2 ARG 44 OK 16 100 - 16 - 2668/7.9=3, 1828/2.9=2, 1150/3.0=2, 705/4.0=2...(8) HD3 PRO 75 - HB2 ARG 344 OK 11 93 - 11 - 1828/2.8=2, 1803/3.8=2, 651/5.0=1, 1150/3.0=1 HD3 PRO 75 - HB2 ARG 44 OK 11 93 - 11 - 1828/2.9=2, 1803/3.9=1, 651/4.7=1, 1150/3.0=1 HD3 ARG 70 - HB2 ARG 344 poor 9 63 - 14 - 2598/5.0=4, 1828/2.8=2, 1803/3.8=2, 1150/3.0=2 HD3 ARG 70 - HB2 ARG 44 poor 9 63 - 14 - 2598/4.7=4, 1828/2.9=2, 1803/3.9=2, 1150/3.0=1 QD ARG 124 - HB2 ARG 344 lone 1 60 - 1 - QD ARG 124 - HB2 ARG 44 lone 1 60 - 1 - Peak 1809 from c13no.peaks (3.03, 2.73, 60.63 ppm; 5.05 A): 4 out of 6 assignments used, quality = 0.73: HB3 PHE 47 + HA ARG 344 OK 42 100 - 42 - 1.8/1810=11, 4.0/1846=10, 7.1/1847=7, 4.6/745=6...(10) HB3 PHE 47 + HA ARG 44 OK 39 100 - 39 - 1.8/1810=10, 4.0/1846=9, 7.1/1847=7, 4.6/745=5...(10) HB3 PHE 92 + HA ARG 344 OK 12 83 - 14 - ~147=2, 3237/3.0=2, ~3238=2, ~3228=2...(6) HB3 PHE 92 + HA ARG 44 OK 11 83 - 14 - ~147=2, ~3238=2, 3237/3.0=2, ~3228=2...(6) HD3 ARG 66 - HA ARG 344 lone 9 99 - 9 - 8.4/1154=2, ~1825=1 HD3 ARG 66 - HA ARG 44 lone 9 99 - 9 - 8.4/1154=1, ~1825=1 Peak 1810 from c13no.peaks (3.28, 2.73, 60.63 ppm; 4.70 A): 6 out of 8 assignments used, quality = 0.84: HB2 PHE 47 + HA ARG 344 OK 39 99 - 40 - 1.8/1809=12, 4.0/1846=9, 7.1/1847=6, 4.6/745=5...(9) HB2 PHE 47 + HA ARG 44 OK 37 99 - 38 - 1.8/1809=11, 4.0/1846=8, 7.1/1847=6, 4.6/745=5...(9) QD ARG 46 + HA ARG 344 OK 23 71 - 32 - 5.2/1847=9, 5.5/1846=6, 7.1/683=4, 1962/6.9=3...(11) HB2 PHE 50 + HA ARG 344 OK 19 83 - 23 - 2014/4.1=4, 1.8/1149=4, ~1813=2, ~706=2...(7) HB2 PHE 50 + HA ARG 44 OK 19 83 - 23 - 2014/3.9=4, 1.8/1149=4, ~1813=2, ~706=2...(7) QD ARG 46 + HA ARG 44 OK 17 71 - 25 - 5.2/1847=9, 5.5/1846=6, 8.1/1809=3, 712/2.9=2...(7) HD2 ARG 108 - HA ARG 344 lone 4 99 - 4 - HD2 ARG 108 - HA ARG 44 lone 4 99 - 4 - Peak 1811 from c13no.peaks (1.50, 0.29, 29.57 ppm; 4.61 A): 2 out of 12 assignments used, quality = 1.00: HB2 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 1.8=100 HB2 ARG 44 + HB3 ARG 344 OK 87 100 - 88 - 1806=15, 2.9/1815=13, ~1815=10, 3.0/1151=9...(29) HB3 LYS 80 - HB3 ARG 344 OK 15 100 - 15 - 2849/7.3=2, 1152/3.0=2, 1823/2.8=2, ~2886=1 HB3 LYS 80 - HB3 ARG 44 OK 15 100 - 15 - 2849/7.2=2, 1152/3.0=2, 1823/2.9=2, ~2886=1 HB3 LEU 68 - HB3 ARG 344 OK 13 89 - 15 - 1152/3.0=2, ~2507=1, ~2497=1, ~2488=1...(6) HB3 LEU 68 - HB3 ARG 44 OK 13 89 - 15 - 1152/3.0=2, ~2507=1, ~2497=1, ~2488=1...(6) HG3 ARG 78 - HB3 ARG 344 lone 8 85 - 9 - 2834/4.1=3, 1823/2.8=1 HG3 ARG 78 - HB3 ARG 44 lone 7 85 - 9 - 2834/4.0=3, 1823/2.9=1 QB ALA 117 - HB3 ARG 344 lone 6 73 - 8 - QB ALA 117 - HB3 ARG 44 lone 6 73 - 8 - ?HB3 LEU 73 - HB3 ARG 344 lone 1 63 - 1 - ?HB3 LEU 73 - HB3 ARG 44 lone 1 63 - 1 - Peak 1812 from c13no.peaks (2.74, 0.29, 29.57 ppm; 4.88 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 3.0=100 HA ARG 44 + HB3 ARG 344 OK 93 100 - 94 - 1153/2.8=17, 1151=14, 3.9/1815=12, 1152/1.8=12...(35) HB3 TRP 72 - HB3 ARG 344 OK 29 68 - 43 - 3.8/226=7, 5.2/261=5, 1629/6.0=4, 4.2/210=3...(18) HG2 GLN 64 - HB3 ARG 344 OK 29 97 - 30 - 2340/5.0=4, 1830/2.8=3, 1807/1.8=2, 5.5/938=2...(14) HB3 TRP 72 - HB3 ARG 44 OK 28 68 - 42 - 3.8/226=7, 5.2/261=5, 1629/5.8=4, 4.2/210=3...(18) HG2 GLN 64 - HB3 ARG 44 OK 28 97 - 29 - 2340/4.7=3, 1830/2.9=3, 1807/1.8=2, 5.5/938=2...(14) QB PRO 40 - HB3 ARG 44 OK 20 100 - 20 - 695/7.0=2, 1629/5.8=2, 1807/1.8=2, ~10=2...(11) QB PRO 40 - HB3 ARG 344 OK 19 100 - 19 - 1807/1.8=2, 1629/6.0=2, ~10=2, 695/7.2=2...(11) HB3 ASP 120 - HB3 ARG 344 lone 6 87 - 7 - 1487/1.8=1 HB3 ASP 120 - HB3 ARG 44 lone 6 87 - 6 - 1487/1.8=1 Peak 1813 from c13no.peaks (2.62, 0.29, 29.57 ppm; 5.49 A): 3 out of 10 assignments used, quality = 1.00: HD3 ARG 44 + HB3 ARG 44 OK 99 99 - 100 - 3.9=100 HD3 ARG 44 + HB3 ARG 344 OK 95 99 - 96 - 1802/2.8=20, 3.0/1815=17, ~1817=15, 1801=13...(32) HB3 PHE 50 + HB3 ARG 344 OK 45 100 - 45 - 2011/2.8=8, ~2014=6, 1826/2.8=5, ~281=5...(12) HB3 PHE 50 - HB3 ARG 44 OK 44 100 - 44 - 2011/2.9=8, ~2014=6, 1826/2.9=5, ~281=5...(12) HG2 MET 83 - HB3 ARG 344 OK 28 81 - 34 - 1.8/2955=4, 3.3/1635=3, 3.0/2969=3, 3.0/2963=3...(13) HG2 MET 83 - HB3 ARG 44 OK 27 81 - 33 - 1.8/2955=4, 3.3/1635=3, 3.0/2969=3, 3.0/2963=3...(13) HB2 CYS 69 - HB3 ARG 344 OK 14 92 - 15 - 1804/3.8=2, 1149/3.0=2, 1826/2.8=1, 1831/2.8=1 HB2 CYS 69 - HB3 ARG 44 OK 14 92 - 15 - 1804/3.9=2, 1149/3.0=2, 1826/2.9=1, 1831/2.9=1 HB3 ASP 37 - HB3 ARG 344 lone 2 76 - 2 - HB3 ASP 37 - HB3 ARG 44 lone 2 76 - 2 - Peak 1815 from c13no.peaks (-0.76, 0.29, 29.57 ppm; 5.46 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 2.9=100 HG3 ARG 44 + HB3 ARG 344 OK 98 100 - 99 - 1829/2.8=20, 1153/3.0=20, 1802/3.8=16, ~1829=16...(48) Peak 1816 from c13no.peaks (0.60, 3.18, 42.84 ppm; 5.01 A): 4 out of 6 assignments used, quality = 1.00: HG2 ARG 44 + HD2 ARG 44 OK 100 100 - 100 - 3.0=100 HG2 ARG 44 + HD2 ARG 344 OK 95 100 - 95 - 1.8/1817=19, 1829/3.0=18, ~1802=16, ~1829=13...(34) QD2 LEU 65 + HD2 ARG 344 OK 52 99 - 52 - 2370/1.8=8, 2408/2.9=8, 2374/3.8=6, 1822/3.0=5...(16) QD2 LEU 65 + HD2 ARG 44 OK 50 99 - 51 - 2370/1.8=8, 2408/2.9=7, 2374/3.9=6, 1822/3.0=5...(16) ?HB3 LEU 73 - HD2 ARG 344 lone 3 84 - 4 - ?HB3 LEU 73 - HD2 ARG 44 lone 3 84 - 4 - Peak 1817 from c13no.peaks (-0.74, 3.18, 42.84 ppm; 5.08 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HD2 ARG 44 OK 99 99 - 100 - 3.0=100 HG3 ARG 44 + HD2 ARG 344 OK 97 99 - 98 - 1802/1.8=21, 1829/3.0=18, 1828=15, 655/2.9=15...(40) Peak 1818 from c13no.peaks (1.75, 3.18, 42.84 ppm; 4.15 A): 6 out of 28 assignments used, quality = 0.79: HG2 ARG 70 + HD2 ARG 344 OK 29 100 - 29 - 2.5/1819=7, 1.8/1805=4, ~2598=4, 2585=3...(9) HG2 ARG 70 + HD2 ARG 44 OK 28 100 - 28 - 2.5/1819=7, 1.8/1805=4, ~2598=3, 2585=3...(9) HB2 LEU 45 + HD2 ARG 44 OK 28 97 - 29 - 8.7=11, 6.6/1150=4, 685/6.2=3, 6.7/705=3...(9) HB2 LEU 45 + HD2 ARG 344 OK 28 97 - 28 - 7.8/1817=4, 6.6/1150=3, 6.9/1808=3, 6.7/705=3...(11) HB2 LEU 62 + HD2 ARG 344 OK 12 99 - 12 - ~2315=2, ~2306=2, ~1801=1, ~2293=1 HB2 LEU 62 + HD2 ARG 44 OK 11 99 - 11 - ~2315=2, ~2306=1, ~1801=1, 152/3.9=1 QB LEU 84 - HD2 ARG 344 lone 9 97 - 9 - ~3027=2, 2939/3.8=2, ~3002=1 QB LEU 84 - HD2 ARG 44 lone 9 97 - 9 - ~3027=2, 2939/3.9=2, ~3002=1 QE MET 83 - HD2 ARG 344 poor 7 63 - 11 - 1637/1.8=2, 1635/3.8=2, 1641=2, 3.3/1804=1 QE MET 83 - HD2 ARG 44 poor 7 63 - 11 - 1637/1.8=2, 1635/3.9=1, 1641=1, 3.3/1804=1 HB2 LEU 86 - HD2 ARG 44 lone 6 85 - 7 - ~3058=2, ~1832=2, ~648=1 HB2 LEU 86 - HD2 ARG 344 lone 6 85 - 7 - ~3058=2, ~1832=2, ~648=1 HB2 ARG 108 - HD2 ARG 44 lone 5 87 - 5 - HB2 ARG 108 - HD2 ARG 344 lone 5 87 - 5 - HG2 ARG 78 - HD2 ARG 344 lone 5 76 - 6 - ~2823=1 HG2 ARG 78 - HD2 ARG 44 lone 4 76 - 6 - ~2823=1 QD LYS 80 - HD2 ARG 344 lone 4 100 - 4 - 2853/8.3=1 HG3 PRO 109 - HD2 ARG 44 lone 4 100 - 4 - 2.3/1819=2 QD LYS 80 - HD2 ARG 44 lone 4 100 - 4 - HG3 PRO 109 - HD2 ARG 344 lone 4 100 - 4 - 2.3/1819=1 HG LEU 89 - HD2 ARG 344 lone 2 93 - 3 - HG LEU 89 - HD2 ARG 44 lone 2 93 - 3 - HG3 ARG 103 - HD2 ARG 44 lone 2 100 - 2 - HG3 ARG 103 - HD2 ARG 344 lone 2 100 - 2 - HG3 ARG 123 - HD2 ARG 44 lone 1 99 - 1 - HG3 ARG 123 - HD2 ARG 344 lone 1 99 - 1 - ?HB3 LEU 73 - HD2 ARG 44 lone 0 29 - 0 - ?HB3 LEU 73 - HD2 ARG 344 lone 0 29 - 0 - Peak 1819 from c13no.peaks (1.98, 3.18, 42.84 ppm; 4.44 A): 4 out of 28 assignments used, quality = 0.59: QB ARG 70 + HD2 ARG 344 OK 28 100 - 28 - 2.5/1818=5, 2.5/1805=4, ~2598=4, ~2600=4...(10) QB ARG 70 + HD2 ARG 44 OK 28 100 - 28 - 2.5/1818=5, 2.5/1805=4, ~2598=4, ~2600=3...(10) QG PRO 75 + HD2 ARG 344 OK 11 97 - 11 - 2702=1, 2.0/2701=1, 2.2/2675=1, ~1803=1 QG PRO 75 + HD2 ARG 44 OK 11 97 - 11 - 2702=1, 2.0/2701=1, 2.2/2675=1, ~1803=1 HB2 PRO 109 - HD2 ARG 44 lone 6 93 - 7 - ~650=3 HB2 PRO 109 - HD2 ARG 344 lone 6 93 - 6 - ~650=3 QB GLU 76 - HD2 ARG 344 lone 4 93 - 5 - QB GLU 76 - HD2 ARG 44 lone 4 93 - 5 - HB2 GLU 53 - HD2 ARG 344 lone 2 100 - 2 - 4.7/705=1 HB2 GLU 53 - HD2 ARG 44 lone 2 100 - 2 - 4.7/705=1 QB GLN 82 - HD2 ARG 344 lone 2 78 - 3 - QB GLN 82 - HD2 ARG 44 lone 2 78 - 3 - HG LEU 93 - HD2 ARG 44 lone 2 83 - 3 - HG LEU 93 - HD2 ARG 344 lone 2 83 - 3 - HB2 ARG 103 - HD2 ARG 44 lone 2 85 - 2 - HB2 ARG 103 - HD2 ARG 344 lone 2 85 - 2 - HB VAL 104 - HD2 ARG 44 lone 1 97 - 1 - HB VAL 104 - HD2 ARG 344 lone 1 97 - 1 - HB3 GLN 101 - HD2 ARG 44 lone 1 68 - 2 - HB3 GLN 101 - HD2 ARG 344 lone 1 68 - 2 - HB3 PRO 126 - HD2 ARG 344 lone 1 100 - 1 - HB3 PRO 126 - HD2 ARG 44 lone 1 100 - 1 - HB3 PRO 98 - HD2 ARG 44 lone 1 96 - 1 - HB3 PRO 98 - HD2 ARG 344 lone 1 96 - 1 - QB ARG 123 - HD2 ARG 44 lone 1 100 - 1 - QB ARG 123 - HD2 ARG 344 lone 1 100 - 1 - HB3 GLU 60 - HD2 ARG 344 lone 1 63 - 1 - HB3 GLU 60 - HD2 ARG 44 lone 1 63 - 1 - Peak 1820 from c13no.peaks (2.24, 2.61, 42.84 ppm; 5.17 A): 4 out of 16 assignments used, quality = 0.55: HB2 MET 83 + HD3 ARG 344 OK 26 90 - 29 - 653/2.9=5, 314=3, 1.8/2959=3, 3.0/311=3...(11) HB2 MET 83 + HD3 ARG 44 OK 25 90 - 28 - 653/2.9=5, 314=3, 1.8/2959=3, 3.0/311=3...(11) HG3 GLU 67 + HD3 ARG 344 OK 10 87 - 12 - 653/2.9=3, ~2478=3 HG3 GLU 67 + HD3 ARG 44 OK 10 87 - 12 - 653/2.9=3, ~2478=3 HG3 GLU 85 - HD3 ARG 344 lone 7 76 - 9 - 5.1/1832=3, 653/2.9=2, 8.0/3058=2 HG3 GLU 85 - HD3 ARG 44 lone 7 76 - 9 - 5.1/1832=3, 653/2.9=2, 8.0/3058=2 HG3 GLU 113 - HD3 ARG 344 lone 5 96 - 5 - 653/2.9=2, 3834/3.8=2 HG3 GLU 113 - HD3 ARG 44 lone 4 96 - 5 - 653/2.9=2, 3834/3.9=1 QG GLU 54 - HD3 ARG 344 lone 4 63 - 6 - 4.4/1834=3, 6.9/1834=1 HG3 GLU 81 - HD3 ARG 344 lone 4 90 - 4 - QG GLU 54 - HD3 ARG 44 lone 4 63 - 6 - 4.4/1834=3, 6.9/1834=1 HG3 GLU 81 - HD3 ARG 44 lone 4 90 - 4 - HB2 LEU 89 - HD3 ARG 344 lone 3 57 - 4 - HB2 LEU 89 - HD3 ARG 44 lone 3 57 - 4 - HG2 PRO 58 - HD3 ARG 344 lone 1 71 - 2 - HG2 PRO 58 - HD3 ARG 44 lone 1 71 - 2 - Peak 1821 from c13no.peaks (0.30, -0.75, 26.01 ppm; 5.50 A): 2 out of 8 assignments used, quality = 1.00: HB3 ARG 44 + HG3 ARG 44 OK 97 97 - 100 - 2.9=100 HB3 ARG 44 + HG3 ARG 344 OK 96 97 - 99 - 1815=24, 2.9/1829=21, 3.0/1153=20, 3.9/1802=17...(47) QD2 LEU 62 - HG3 ARG 344 OK 25 85 - 30 - 2315/4.0=5, 1806/2.8=3, 1151/4.1=3, ~2278=2...(14) QD2 LEU 62 - HG3 ARG 44 OK 25 85 - 29 - 2315/4.0=5, 1806/2.9=4, 1151/3.9=3, ~2278=2...(14) QD1 LEU 73 - HG3 ARG 344 OK 22 73 - 30 - 1151/4.1=3, 1806/2.8=3, ~1777=2, 708/4.9=2...(16) QD1 LEU 73 - HG3 ARG 44 OK 21 73 - 29 - 1151/3.9=3, 1806/2.9=3, ~1777=2, 708/4.8=2...(15) ?HB3 LEU 73 - HG3 ARG 344 OK 11 43 - 25 - 656/4.0=20, 656/655=3 ?HB3 LEU 73 - HG3 ARG 44 poor 10 43 - 23 - 656/4.0=17, 656/655=4 Peak 1822 from c13no.peaks (0.61, -0.75, 26.01 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: HG2 ARG 44 + HG3 ARG 44 OK 99 99 - 100 - 1.8=100 HG2 ARG 44 + HG3 ARG 344 OK 93 99 - 94 - 1829=21, 3.0/1802=14, ~1829=13, 3.0/1817=13...(36) QD2 LEU 65 - HG3 ARG 344 OK 41 95 - 43 - 2370/3.0=6, 2374/2.8=6, 2408/4.0=5, 1816/3.0=4...(14) QD2 LEU 65 - HG3 ARG 44 OK 40 95 - 42 - 2370/3.0=6, 2374/2.9=5, 2408/4.0=5, 1816/3.0=4...(14) ?HB3 LEU 73 - HG3 ARG 344 lone 3 85 - 3 - ?HB3 LEU 73 - HG3 ARG 44 lone 3 85 - 3 - Peak 1823 from c13no.peaks (1.50, -0.75, 26.01 ppm; 5.23 A): 2 out of 12 assignments used, quality = 1.00: HB2 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 2.9=100 HB2 ARG 44 + HG3 ARG 344 OK 98 100 - 98 - 2.9/1829=19, 1.8/1815=19, 3.0/1153=19, 3.9/1802=16...(41) HB3 LYS 80 - HG3 ARG 344 OK 17 100 - 17 - 2849/7.4=2, 1811/2.8=2, 1152/4.1=2, ~2886=1...(7) HB3 LYS 80 - HG3 ARG 44 OK 16 100 - 16 - 2849/7.7=2, 1811/2.9=2, 1152/3.9=2, ~2886=1...(7) HB3 LEU 68 - HG3 ARG 344 OK 13 89 - 14 - 1811/2.8=2, 1152/4.1=2, ~2498=1, ~2503=1 HB3 LEU 68 - HG3 ARG 44 OK 12 89 - 14 - 1811/2.9=2, 1152/3.9=2, ~2498=1 HG3 ARG 78 - HG3 ARG 344 OK 11 85 - 13 - 2834/4.9=3, ~2823=1, ~2780=1, 1811/2.8=1 HG3 ARG 78 - HG3 ARG 44 OK 11 85 - 12 - 2834/4.8=3, ~2823=1, ~2780=1, 1811/2.9=1 QB ALA 117 - HG3 ARG 344 lone 4 73 - 5 - QB ALA 117 - HG3 ARG 44 lone 4 73 - 5 - ?HB3 LEU 73 - HG3 ARG 344 lone 1 63 - 1 - ?HB3 LEU 73 - HG3 ARG 44 lone 1 63 - 1 - Peak 1824 from c13no.peaks (1.59, -0.75, 26.01 ppm; 5.22 A): 4 out of 18 assignments used, quality = 0.95: QB ALA 43 + HG3 ARG 44 OK 68 85 - 81 - 6.2=61, 3.5/707=15, 5.8/692=12, 1629/3.9=8...(12) QB ALA 43 + HG3 ARG 344 OK 62 85 - 73 - 4.5/1153=14, 3.5/707=14, 6.2/1829=10, 5.8/1815=10...(19) HG LEU 45 + HG3 ARG 344 OK 37 71 - 53 - 5.2/692=11, 6.9/1153=9, 8.1/1815=6, 1949/5.0=6...(18) HG LEU 45 + HG3 ARG 44 OK 33 71 - 47 - 8.8=21, 5.2/692=13, 8.1/707=6, 1825/2.9=4...(10) QG ARG 74 - HG3 ARG 344 OK 16 100 - 16 - 2.1/1828=3, ~1808=2, 1825/2.8=1, 4.8/1828=1...(7) QG ARG 74 - HG3 ARG 44 OK 15 100 - 15 - 2.1/1828=2, ~1808=2, 1825/2.9=1, 4.8/1828=1...(7) QB ALA 95 - HG3 ARG 344 poor 9 78 - 11 - 1711/1.8=4, 1825/2.8=1 QG ARG 66 - HG3 ARG 344 lone 9 100 - 9 - 6.7/1822=3, 1825/2.8=2 QB ALA 95 - HG3 ARG 44 poor 8 78 - 11 - 1711/1.8=4, 1825/2.9=1 QG ARG 66 - HG3 ARG 44 lone 8 100 - 8 - 6.7/1822=3, 1825/2.9=2 QG ARG 48 - HG3 ARG 344 lone 3 63 - 5 - QG ARG 48 - HG3 ARG 44 lone 3 63 - 5 - HG12 ILE 100 - HG3 ARG 344 lone 2 95 - 2 - HG12 ILE 100 - HG3 ARG 44 lone 2 95 - 2 - HB3 LEU 122 - HG3 ARG 344 lone 1 81 - 1 - HB3 LEU 122 - HG3 ARG 44 lone 1 81 - 1 - ?HB3 LEU 73 - HG3 ARG 344 lone 1 50 - 1 - ?HB3 LEU 73 - HG3 ARG 44 lone 1 50 - 1 - Peak 1825 from c13no.peaks (1.60, 0.29, 29.57 ppm; 5.01 A): 3 out of 18 assignments used, quality = 0.97: QB ALA 43 + HB3 ARG 44 OK 84 99 - 85 - 5.8=65, 1655/4.0=17, 1629/3.0=11, 1654/7.0=8...(17) QB ALA 43 + HB3 ARG 344 OK 64 99 - 64 - 3.5/1849=10, 1655/4.1=9, 6.2/1815=8, 4.5/1151=8...(22) HG LEU 45 + HB3 ARG 344 OK 46 95 - 49 - 1949/4.6=8, 6.9/1151=5, 5.2/1848=5, 8.8/1815=4...(18) HG LEU 45 - HB3 ARG 44 OK 44 95 - 47 - 8.1=24, 1949/4.6=8, 748/6.1=4, 8.1/708=4...(10) QG ARG 66 - HB3 ARG 344 OK 21 97 - 22 - 6.7/2374=3, 6.7/2361=2, 7.2/2366=2, 4.3/948=2...(9) QG ARG 66 - HB3 ARG 44 OK 21 97 - 21 - 6.7/2374=3, 6.7/2361=2, 7.2/2366=2, 4.3/948=2...(9) QB ALA 95 - HB3 ARG 44 OK 17 97 - 17 - 1711/2.9=4, 8.0/1173=1 QB ALA 95 - HB3 ARG 344 OK 17 97 - 17 - 1711/2.8=4, 8.0/1173=1 QG ARG 74 - HB3 ARG 344 OK 17 90 - 19 - ~1808=2, 1824/2.8=2, ~1828=1, ~1150=1...(7) QG ARG 74 - HB3 ARG 44 OK 16 90 - 18 - ~1808=2, 1824/2.9=2, ~1828=1, ~1150=1...(7) HG2 LYS 80 - HB3 ARG 344 OK 11 83 - 14 - 3.0/1811=2, ~2884=1, ~2886=1, ~1152=1 HG2 LYS 80 - HB3 ARG 44 OK 11 83 - 14 - 3.0/1811=2, ~2884=1, ~2886=1, ~1152=1 QG ARG 48 - HB3 ARG 44 lone 7 90 - 8 - QG ARG 48 - HB3 ARG 344 lone 7 90 - 8 - HG12 ILE 100 - HB3 ARG 344 lone 2 71 - 3 - HG12 ILE 100 - HB3 ARG 44 lone 2 71 - 3 - ?HB3 LEU 73 - HB3 ARG 344 lone 1 48 - 1 - ?HB3 LEU 73 - HB3 ARG 44 lone 1 48 - 1 - Peak 1826 from c13no.peaks (2.62, -0.75, 26.01 ppm; 5.17 A): 4 out of 10 assignments used, quality = 1.00: HD3 ARG 44 + HG3 ARG 44 OK 99 99 - 100 - 3.0=100 HD3 ARG 44 + HG3 ARG 344 OK 97 99 - 98 - 1802=24, 1.8/1817=20, 3.0/1829=19, 2.9/655=15...(41) HB3 PHE 50 + HG3 ARG 344 OK 47 100 - 47 - 2011/1.8=9, ~2014=7, ~281=6, ~2035=5...(15) HB3 PHE 50 + HG3 ARG 44 OK 46 100 - 47 - 2011/1.8=9, ~2014=7, ~281=5, ~2035=4...(15) HG2 MET 83 - HG3 ARG 344 OK 24 81 - 30 - ~1820=4, 1831/1.8=2, ~2955=2, 1813/2.8=2...(14) HG2 MET 83 - HG3 ARG 44 OK 23 81 - 29 - ~1820=4, 1831/1.8=2, 1813/2.9=2, ~2955=2...(14) HB2 CYS 69 - HG3 ARG 344 OK 14 92 - 15 - 1804/3.0=2, 1149/4.1=1, 1831/1.8=1, 1813/2.8=1...(8) HB2 CYS 69 - HG3 ARG 44 OK 14 92 - 15 - 1804/3.0=2, 1149/3.9=1, 1831/1.8=1, 1813/2.9=1...(8) HB3 ASP 37 - HG3 ARG 344 lone 1 76 - 2 - HB3 ASP 37 - HG3 ARG 44 lone 1 76 - 2 - Peak 1827 from c13no.peaks (2.74, -0.75, 26.01 ppm; 4.87 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.9=100 HA ARG 44 + HG3 ARG 344 OK 96 100 - 96 - 1153=24, 3.9/1829=15, 3.0/1815=14, 1154/1.8=14...(39) HB3 TRP 72 - HG3 ARG 344 OK 23 68 - 34 - 5.2/263=10, 6.5/199=9, 1629/6.3=3, 1812/2.8=3...(9) HB3 TRP 72 - HG3 ARG 44 OK 22 68 - 33 - 5.2/263=10, 6.5/199=8, 1629/6.2=3, 1812/2.9=3...(9) HG2 GLN 64 - HG3 ARG 344 OK 20 97 - 21 - 2340/4.0=4, 1830/1.8=3, 1812/2.8=3, 1807/2.8=2...(8) HG2 GLN 64 - HG3 ARG 44 OK 19 97 - 20 - 2340/4.0=4, 1830/1.8=3, 1812/2.9=3, 1807/2.9=2...(8) QB PRO 40 - HG3 ARG 44 OK 14 100 - 14 - 1629/6.2=2, 1807/2.9=2, 1812/2.9=2, 1830/1.8=2...(7) QB PRO 40 - HG3 ARG 344 OK 14 100 - 14 - 1812/2.8=2, 1807/2.8=2, 1629/6.3=2, 1830/1.8=2...(7) HB3 ASP 120 - HG3 ARG 344 lone 4 87 - 5 - HB3 ASP 120 - HG3 ARG 44 lone 4 87 - 5 - Peak 1828 from c13no.peaks (3.19, -0.75, 26.01 ppm; 5.07 A): 2 out of 8 assignments used, quality = 1.00: HD2 ARG 44 + HG3 ARG 44 OK 100 100 - 100 - 3.0=100 HD2 ARG 44 + HG3 ARG 344 OK 98 100 - 98 - 1817=24, 1.8/1802=21, 3.0/1829=18, 2.9/655=14...(40) HD3 ARG 70 - HG3 ARG 344 OK 22 78 - 29 - 2598/4.0=6, ~1819=4, ~1818=3, ~1805=3...(11) HD3 ARG 70 - HG3 ARG 44 OK 22 78 - 28 - 2598/4.0=6, ~1819=4, ~1818=3, ~1805=3...(11) QD ARG 74 - HG3 ARG 344 OK 19 98 - 20 - 2668/8.2=3, 1808/2.8=2, 2.1/1824=2, 1150/4.1=2...(8) QD ARG 74 - HG3 ARG 44 OK 19 98 - 19 - 2668/7.9=3, 1808/2.9=2, 2.1/1824=2, 1150/3.9=2...(8) HD3 PRO 75 - HG3 ARG 344 OK 17 99 - 17 - ~1819=2, 1803/3.0=2, 651/4.0=2, 1808/2.8=1...(7) HD3 PRO 75 - HG3 ARG 44 OK 16 99 - 16 - ~1819=2, 1803/3.0=2, 651/4.0=2, 1808/2.9=1...(7) Peak 1829 from c13no.peaks (-0.75, 0.60, 26.01 ppm; 4.64 A): 2 out of 2 assignments used, quality = 1.00: HG3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 1.8=100 HG3 ARG 44 + HG2 ARG 344 OK 95 100 - 95 - 1822=17, 1802/3.0=15, 1817/3.0=14, 1815/2.8=13...(36) Peak 1830 from c13no.peaks (2.74, 0.60, 26.01 ppm; 4.81 A): 2 out of 10 assignments used, quality = 1.00: HA ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.9=100 HA ARG 44 + HG2 ARG 344 OK 94 100 - 94 - 1153/1.8=20, 1154=17, 3.9/1829=14, 1149/3.0=11...(36) HG2 GLN 64 - HG2 ARG 344 OK 24 97 - 25 - 2340/4.0=4, 1812/2.8=3, 5.5/937=3, 1827/1.8=2...(12) HG2 GLN 64 - HG2 ARG 44 OK 23 97 - 24 - 2340/4.0=4, 1812/2.9=3, 5.5/937=2, 1827/1.8=2...(11) QB PRO 40 - HG2 ARG 44 OK 13 100 - 13 - 1629/6.2=2, 1807/2.9=2, 1812/2.9=2, 1827/1.8=2...(7) QB PRO 40 - HG2 ARG 344 OK 12 100 - 12 - 1812/2.8=2, 1807/2.8=2, 1629/6.3=2, 1827/1.8=2...(7) HB3 TRP 72 - HG2 ARG 344 OK 11 68 - 17 - 1629/6.3=3, 1827/1.8=3, 1812/2.8=3, 2643/4.9=3...(7) HB3 TRP 72 - HG2 ARG 44 OK 11 68 - 16 - 1629/6.2=3, 1827/1.8=3, 1812/2.9=3, 2643/4.8=2...(7) HB3 ASP 120 - HG2 ARG 344 lone 4 87 - 5 - HB3 ASP 120 - HG2 ARG 44 lone 4 87 - 4 - Peak 1831 from c13no.peaks (2.61, 0.60, 26.01 ppm; 4.10 A): 2 out of 12 assignments used, quality = 1.00: HD3 ARG 44 + HG2 ARG 44 OK 100 100 - 100 - 3.0=100 HD3 ARG 44 + HG2 ARG 344 OK 88 100 - 88 - 1802/1.8=14, 3.0/1829=12, ~1817=10, 1803/3.0=9...(34) HB3 PHE 50 - HG2 ARG 344 OK 44 100 - 44 - 2011=8, 1.8/2014=6, 2.5/281=6, 4.0/779=4...(16) HB3 PHE 50 - HG2 ARG 44 OK 44 100 - 44 - 2011=8, 1.8/2014=6, 2.5/281=6, 4.0/779=4...(16) HG2 MET 83 - HG2 ARG 344 OK 17 92 - 19 - ~1820=3, 1826/1.8=2, ~2955=2, 1804/3.0=1...(11) HG2 MET 83 - HG2 ARG 44 OK 16 92 - 18 - ~1820=3, 1826/1.8=2, 1804/3.0=1, ~2955=1...(10) HB2 CYS 69 - HG2 ARG 344 lone 9 98 - 9 - 1804/3.0=1 HB2 CYS 69 - HG2 ARG 44 lone 9 98 - 9 - 1804/3.0=1 HB2 PRO 97 - HG2 ARG 44 lone 2 63 - 3 - HB2 PRO 97 - HG2 ARG 344 lone 2 63 - 3 - HB3 ASP 37 - HG2 ARG 344 lone 1 60 - 1 - HB3 ASP 37 - HG2 ARG 44 lone 1 60 - 1 - Peak 1832 from c13no.peaks (7.20, 2.61, 42.84 ppm; 5.50 A): 6 out of 6 assignments used, quality = 0.89: HD1 TRP 72 + HD3 ARG 344 OK 41 68 - 61 - 2.6/1836=19, ~263=12, 648/2.9=9, 5.0/186=9...(15) HD1 TRP 72 + HD3 ARG 44 OK 41 68 - 61 - 2.6/1836=19, ~263=12, 648/2.9=9, 5.0/186=9...(14) HZ PHE 47 + HD3 ARG 344 OK 25 76 - 33 - 2.2/312=7, 648/2.9=6, 291/3.0=5, ~319=4...(7) HZ PHE 47 + HD3 ARG 44 OK 25 76 - 32 - 2.2/312=7, 648/2.9=5, 291/3.0=5, ~319=4...(8) H LEU 86 + HD3 ARG 44 OK 24 95 - 25 - 4.5/3058=4, 648/2.9=4, 1100/3.9=3, 1842/5.4=3...(7) H LEU 86 + HD3 ARG 344 OK 24 95 - 25 - 4.5/3058=4, 1100/3.8=4, 648/2.9=3, 1842/5.5=3...(7) Peak 1833 from c13no.peaks (7.38, 2.61, 42.84 ppm; 4.89 A): 4 out of 12 assignments used, quality = 0.96: HZ2 TRP 72 + HD3 ARG 344 OK 58 87 - 67 - 199/3.0=17, 2.8/1836=15, 186=11, 2.5/200=10...(13) HZ2 TRP 72 + HD3 ARG 44 OK 57 87 - 66 - 199/3.0=16, 2.8/1836=15, 186=11, 2.5/200=10...(12) HH2 TRP 72 + HD3 ARG 344 OK 52 92 - 57 - ~199=12, 2.5/186=12, 200=11, 5.0/1836=10...(10) HH2 TRP 72 + HD3 ARG 44 OK 51 92 - 56 - ~199=11, 2.5/186=11, 200=11, 5.0/1836=10...(9) QE PHE 47 - HD3 ARG 344 OK 37 93 - 40 - ~1837=11, 312=6, 319/3.0=5, 1838/1.8=5...(11) QE PHE 47 - HD3 ARG 44 OK 37 93 - 39 - ~1837=11, 312=6, 319/3.0=5, 1838/1.8=4...(10) H GLU 67 - HD3 ARG 344 OK 11 100 - 11 - 7.4/2370=2, 4.8/1820=2, 7.4/1835=1, 1838/1.8=1 H GLU 67 - HD3 ARG 44 OK 10 100 - 10 - 7.4/2370=2, 4.8/1820=2, 7.4/1835=1, 1838/1.8=1 H ILE 100 - HD3 ARG 344 lone 2 81 - 3 - H ILE 100 - HD3 ARG 44 lone 2 81 - 3 - H ARG 103 - HD3 ARG 344 lone 2 68 - 2 - H ARG 103 - HD3 ARG 44 lone 2 68 - 2 - Peak 1834 from c13no.peaks (8.45, 2.61, 42.84 ppm; 5.36 A): 6 out of 6 assignments used, quality = 0.93: H ARG 44 + HD3 ARG 44 OK 63 71 - 89 - 6.1=67, 715/3.9=13, 707/3.0=12, 2.9/1149=12...(12) H ARG 44 + HD3 ARG 344 OK 61 71 - 86 - 4.8/1802=14, 2.9/1149=13, ~1153=11, 707/3.0=11...(23) H GLU 54 + HD3 ARG 344 OK 21 95 - 22 - 715/3.8=3, 1845/5.5=3, 707/3.0=2, 1849/3.8=2...(10) H GLU 54 + HD3 ARG 44 OK 20 95 - 21 - 715/3.9=3, 1845/5.4=3, 707/3.0=2, 1849/3.9=2...(9) H GLU 53 + HD3 ARG 344 OK 13 100 - 13 - 1845/5.5=2, 4.5/706=2, 1841/3.8=1, 7.7/785=1...(6) H GLU 53 + HD3 ARG 44 OK 13 100 - 13 - 1845/5.4=2, 4.5/706=2, 1841/3.9=1, 7.7/785=1...(6) Peak 1835 from c13no.peaks (8.63, 2.61, 42.84 ppm; 4.82 A): 2 out of 4 assignments used, quality = 1.00: HE ARG 44 + HD3 ARG 44 OK 100 100 - 100 - 2.9=100 HE ARG 44 + HD3 ARG 344 OK 86 100 - 86 - 655/3.0=13, 652=13, 4.0/1802=13, 2.9/1803=13...(23) H LEU 65 - HD3 ARG 344 OK 24 100 - 24 - 4.9/2370=5, 937/3.0=5, 938/3.8=3, 1839/1.8=3...(8) H LEU 65 - HD3 ARG 44 OK 23 100 - 23 - 4.9/2370=4, 937/3.0=4, 938/3.9=3, 1839/1.8=2...(8) Peak 1836 from c13no.peaks (10.34, 2.61, 42.84 ppm; 5.41 A): 2 out of 2 assignments used, quality = 0.90: HE1 TRP 72 + HD3 ARG 344 OK 69 97 - 72 - 263/3.0=17, ~199=13, 2.8/186=12, 253=9...(16) HE1 TRP 72 + HD3 ARG 44 OK 69 97 - 71 - 263/3.0=17, ~199=13, 2.8/186=12, 253=9...(16) Peak 1837 from c13no.peaks (7.25, 3.18, 42.84 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.46: QD PHE 47 + HD2 ARG 344 OK 27 99 - 28 - ~312=6, 2.2/1838=5, 303/3.0=5, ~319=4...(8) QD PHE 47 + HD2 ARG 44 OK 26 99 - 27 - ~312=6, 2.2/1838=5, 303/3.0=5, ~319=4...(8) HE21 GLN 105 - HD2 ARG 344 lone 3 100 - 3 - HE21 GLN 105 - HD2 ARG 44 lone 3 100 - 3 - Peak 1838 from c13no.peaks (7.38, 3.18, 42.84 ppm; 5.11 A): 5 out of 12 assignments used, quality = 0.97: HZ2 TRP 72 + HD2 ARG 344 OK 58 87 - 67 - 199/3.0=18, ~1836=12, 186/1.8=11, ~263=10...(14) HZ2 TRP 72 + HD2 ARG 44 OK 57 87 - 66 - 199/3.0=17, ~1836=12, 186/1.8=11, ~263=10...(15) HH2 TRP 72 + HD2 ARG 344 OK 45 92 - 49 - ~199=13, 200/1.8=11, 2.5/185=9, 184=9...(8) HH2 TRP 72 + HD2 ARG 44 OK 45 92 - 48 - ~199=13, 200/1.8=11, 2.5/185=9, 184=9...(8) QE PHE 47 + HD2 ARG 344 OK 37 93 - 40 - 2.2/1837=16, 312/1.8=6, 319/3.0=5, ~291=4...(8) QE PHE 47 - HD2 ARG 44 OK 36 93 - 39 - 2.2/1837=15, 312/1.8=6, 319/3.0=5, ~291=4...(8) H GLU 67 - HD2 ARG 344 lone 9 100 - 9 - 7.4/1816=2, 1833/1.8=1, 7.4/1839=1 H GLU 67 - HD2 ARG 44 lone 9 100 - 9 - 7.4/1816=2, 1833/1.8=1, 7.4/1839=1 H ARG 103 - HD2 ARG 44 lone 3 68 - 4 - 3.6/1589=2 H ARG 103 - HD2 ARG 344 lone 3 68 - 4 - 3.6/1589=2 H ILE 100 - HD2 ARG 344 lone 2 81 - 2 - H ILE 100 - HD2 ARG 44 lone 2 81 - 2 - Peak 1839 from c13no.peaks (8.65, 3.18, 42.84 ppm; 5.31 A): 2 out of 6 assignments used, quality = 0.99: HE ARG 44 + HD2 ARG 44 OK 93 93 - 100 - 2.9=100 HE ARG 44 + HD2 ARG 344 OK 83 93 - 89 - 4.0/1817=15, 655/3.0=15, 2.9/1803=14, 652/1.8=14...(22) H LEU 65 - HD2 ARG 344 OK 22 87 - 25 - 4.9/1816=5, 937/3.0=4, 1835/1.8=4, 938/3.8=4...(7) H LEU 65 - HD2 ARG 44 OK 21 87 - 24 - 4.9/1816=4, 937/3.0=4, 1835/1.8=4, 938/3.9=3...(7) H ARG 66 - HD2 ARG 344 poor 7 60 - 12 - 5.0/1816=4, 947/3.0=3, 948/3.8=2 H ARG 66 - HD2 ARG 44 poor 7 60 - 12 - 5.0/1816=4, 947/3.0=2, 948/3.9=2 Peak 1840 from c13no.peaks (8.12, 1.50, 29.57 ppm; 4.95 A): 2 out of 8 assignments used, quality = 0.98: H LEU 45 + HB2 ARG 44 OK 93 93 - 100 - 4.6=100 H LEU 45 + HB2 ARG 344 OK 69 93 - 74 - 692/2.8=14, 124/4.1=12, 683/3.0=10, 3.6/1152=9...(22) H LEU 62 - HB2 ARG 44 OK 27 100 - 27 - 879/3.0=5, 888/1.8=5, 1850/2.9=2, 4.4/1806=2...(11) H LEU 62 - HB2 ARG 344 OK 26 100 - 26 - 879/3.0=5, 888/1.8=5, 1850/2.8=3, 4.4/1806=2...(11) H GLN 64 - HB2 ARG 344 OK 19 100 - 19 - 907/3.0=4, 181/5.0=3, 1850/2.8=3, 1848/1.8=2...(8) H GLN 64 - HB2 ARG 44 OK 19 100 - 19 - 907/3.0=3, 181/4.7=3, 1850/2.9=2, 1848/1.8=2...(8) H LEU 93 - HB2 ARG 44 OK 16 98 - 16 - 1173/1.8=4, 1850/2.9=2, 1844/3.0=2, 443/6.1=1...(6) H LEU 93 - HB2 ARG 344 OK 16 98 - 16 - 1173/1.8=4, 1850/2.8=2, 1844/3.0=2, 443/6.1=1...(6) Peak 1841 from c13no.peaks (8.43, 1.50, 29.57 ppm; 4.74 A): 2 out of 6 assignments used, quality = 1.00: H ARG 44 + HB2 ARG 44 OK 99 99 - 100 - 4.0=100 H ARG 44 + HB2 ARG 344 OK 83 99 - 85 - 707/2.8=13, 708/1.8=12, 715=12, 709/2.8=11...(25) H GLU 54 - HB2 ARG 344 OK 25 100 - 25 - 1849/1.8=4, 715=4, 1845/3.0=3, 707/2.8=3...(10) H GLU 54 - HB2 ARG 44 OK 25 100 - 25 - 1849/1.8=4, 715=4, 1845/3.0=3, 707/2.9=3...(10) H GLU 53 - HB2 ARG 44 OK 13 92 - 14 - 4.5/715=2, 1845/3.0=2, 1849/1.8=2, 1655/5.8=2...(8) H GLU 53 - HB2 ARG 344 OK 13 92 - 14 - 4.5/715=2, 1845/3.0=2, 1849/1.8=2, 1655/6.0=2...(7) Peak 1842 from c13no.peaks (7.20, 2.73, 60.63 ppm; 5.19 A): 6 out of 6 assignments used, quality = 0.94: HD1 TRP 72 + HA ARG 344 OK 52 87 - 60 - 54/3.0=15, 1651/4.4=11, 226/3.0=8, ~256=6...(17) HD1 TRP 72 + HA ARG 44 OK 51 87 - 58 - 54/2.9=15, 1651/4.5=11, 226/3.0=8, ~256=6...(16) HZ PHE 47 + HA ARG 344 OK 34 92 - 37 - 5.8/1809=7, 2.2/1843=6, 5.8/1810=5, 291/4.1=5...(10) HZ PHE 47 + HA ARG 44 OK 33 92 - 36 - 5.8/1809=7, 2.2/1843=6, 5.8/1810=5, 291/3.9=5...(10) H LEU 86 + HA ARG 344 OK 22 100 - 22 - 1100/3.0=4, 647/3.0=3, 1651/4.4=3, 1832/5.5=3...(8) H LEU 86 + HA ARG 44 OK 22 100 - 22 - 1100/3.0=4, 647/2.9=3, 1651/4.5=3, 1832/5.4=3...(8) Peak 1843 from c13no.peaks (7.36, 2.73, 60.63 ppm; 5.23 A): 4 out of 12 assignments used, quality = 0.95: HZ2 TRP 72 + HA ARG 344 OK 59 99 - 60 - 199/4.1=17, 195/3.0=7, 186/5.5=7, 185/5.5=7...(13) HZ2 TRP 72 + HA ARG 44 OK 57 99 - 58 - 199/3.9=18, 186/5.4=7, 195/3.0=7, 185/5.4=7...(12) QE PHE 47 + HA ARG 344 OK 46 97 - 47 - 4.4/1809=10, 4.4/1810=7, 6.5/1846=7, 2.2/1842=6...(12) QE PHE 47 + HA ARG 44 OK 44 97 - 45 - 4.4/1809=9, 4.4/1810=7, 6.5/1846=6, 2.2/1842=6...(12) H TRP 72 - HA ARG 344 OK 25 95 - 26 - 1652/4.4=8, 5.9/1842=5, 283/3.0=3, 7.5/251=2...(7) H TRP 72 - HA ARG 44 OK 24 95 - 25 - 1652/4.5=7, 5.9/1842=5, 283/3.0=3, 7.5/251=2...(7) H GLU 67 - HA ARG 344 poor 9 60 - 14 - 7.4/1154=2, 5.8/2488=1, 7.0/2497=1, 6.4/1809=1 H GLU 67 - HA ARG 44 poor 8 60 - 14 - 7.4/1154=2, 5.8/2488=1, 7.0/2497=1, 6.4/1809=1 H ILE 100 - HA ARG 344 lone 4 100 - 3 - H ARG 103 - HA ARG 344 lone 3 100 - 3 - H ILE 100 - HA ARG 44 lone 3 100 - 3 - H ARG 103 - HA ARG 44 lone 3 100 - 3 - Peak 1844 from c13no.peaks (8.12, 2.73, 60.63 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.99: H LEU 45 + HA ARG 44 OK 93 93 - 100 - 3.6=100 H LEU 45 + HA ARG 344 OK 82 93 - 88 - 124/3.0=15, 683=13, 5.0/1153=12, 692/4.1=12...(31) H LEU 62 - HA ARG 344 OK 40 100 - 40 - 879=7, 888/3.0=4, 1840/3.0=3, 4.4/1151=3...(18) H LEU 62 - HA ARG 44 OK 39 100 - 39 - 879=7, 888/3.0=4, 1840/3.0=3, 4.4/1151=3...(17) H GLN 64 - HA ARG 344 OK 37 100 - 37 - 907=4, 3.6/2321=3, 4.6/895=3, 2.9/159=3...(16) H GLN 64 - HA ARG 44 OK 36 100 - 36 - 907=4, 3.6/2321=3, 4.6/895=2, 2.9/159=2...(16) H LEU 93 - HA ARG 344 OK 22 98 - 23 - 1173/3.0=3, 4.4/1809=3, 443/5.3=2, 1840/3.0=2...(9) H LEU 93 - HA ARG 44 OK 22 98 - 22 - 1173/3.0=3, 4.4/1809=2, 1840/3.0=2, 443/5.4=2...(8) Peak 1845 from c13no.peaks (8.44, 2.73, 60.63 ppm; 4.51 A): 2 out of 6 assignments used, quality = 0.97: H ARG 44 + HA ARG 44 OK 89 89 - 100 - 2.9=100 H ARG 44 + HA ARG 344 OK 73 89 - 82 - 124/3.6=12, 4.8/1153=10, 715/3.0=10, 708/3.0=9...(30) H GLU 54 - HA ARG 344 OK 25 100 - 25 - 715/3.0=3, 124/3.6=3, 1655/4.4=3, 1849/3.0=2...(11) H GLU 54 - HA ARG 44 OK 25 100 - 24 - 715/3.0=3, 124/3.6=3, 1849/3.0=2, 1655/4.5=2...(11) H GLU 53 - HA ARG 344 OK 16 99 - 16 - 1655/4.4=2, 3.0/3899=2, 1841/3.0=1, 124/3.6=1...(7) H GLU 53 - HA ARG 44 OK 16 99 - 16 - 1655/4.5=2, 3.0/3899=2, 1841/3.0=1, 124/3.6=1...(7) Peak 1846 from c13no.peaks (7.65, 2.73, 60.63 ppm; 5.32 A): 4 out of 8 assignments used, quality = 0.88: H PHE 47 + HA ARG 344 OK 60 100 - 61 - 4.6/1847=13, 4.0/1809=11, 676=9, 397/6.9=8...(17) H PHE 47 + HA ARG 44 OK 55 100 - 55 - 4.6/1847=13, 4.0/1809=10, 676=8, 4.0/1810=8...(15) HE21 GLN 64 + HA ARG 344 OK 19 100 - 19 - 4.6/162=2, 912=2, 1.7/921=2, 6.8/1844=2...(8) HE21 GLN 64 + HA ARG 44 OK 18 100 - 18 - 4.6/162=2, 912=2, 1.7/921=2, 6.8/1844=2...(8) H LEU 122 - HA ARG 344 lone 5 99 - 5 - 1323=1 H LEU 122 - HA ARG 44 lone 5 99 - 5 - 1323=1 HE21 GLN 101 - HA ARG 344 lone 1 57 - 2 - HE21 GLN 101 - HA ARG 44 lone 1 57 - 2 - Peak 1847 from c13no.peaks (7.54, 2.73, 60.63 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.98: H ARG 46 + HA ARG 44 OK 88 99 - 89 - 6.8=54, 127/2.9=19, 125/3.6=18, 667/6.6=10...(22) H ARG 46 + HA ARG 344 OK 87 99 - 87 - 127/3.0=18, 663=17, 125/3.6=17, 4.6/1846=10...(30) Peak 1848 from c13no.peaks (8.11, 0.29, 29.57 ppm; 5.41 A): 2 out of 10 assignments used, quality = 1.00: H LEU 45 + HB3 ARG 44 OK 100 100 - 100 - 4.6=100 H LEU 45 + HB3 ARG 344 OK 84 100 - 84 - 692/2.8=18, 124/4.1=14, 5.0/1815=12, 683/3.0=12...(26) H LEU 62 - HB3 ARG 44 OK 41 93 - 44 - 879/3.0=5, 888=4, 3.6/1595=3, 1850/2.9=3...(19) H LEU 62 - HB3 ARG 344 OK 41 93 - 44 - 879/3.0=5, 888=4, 3.6/1595=3, 1850/2.8=3...(19) H GLN 64 - HB3 ARG 344 OK 31 76 - 41 - 4.6/938=3, 6.9/2374=3, 1850/2.8=3, 4.6/904=3...(19) H GLN 64 - HB3 ARG 44 OK 30 76 - 40 - 4.6/938=3, 6.9/2374=3, 1850/2.9=3, 4.6/904=3...(18) H LEU 93 - HB3 ARG 344 OK 19 63 - 30 - 1173=3, 4.7/1172=3, 4.5/147=3, 1850/2.8=3...(14) H LEU 93 - HB3 ARG 44 OK 19 63 - 30 - 1173=3, 4.7/1172=3, 1850/2.9=2, 4.5/147=2...(14) H ALA 102 - HB3 ARG 44 lone 2 73 - 3 - H ALA 102 - HB3 ARG 344 lone 2 73 - 3 - Peak 1849 from c13no.peaks (8.43, 0.29, 29.57 ppm; 4.92 A): 2 out of 8 assignments used, quality = 1.00: H ARG 44 + HB3 ARG 44 OK 100 100 - 100 - 4.0=100 H ARG 44 + HB3 ARG 344 OK 88 100 - 88 - 707/2.8=14, 1841/1.8=13, 708=13, 709/2.8=11...(30) H GLU 54 - HB3 ARG 344 OK 26 99 - 26 - 1841/1.8=4, 1845/3.0=3, 707/2.8=3, 708=3...(10) H GLU 54 - HB3 ARG 44 OK 26 99 - 26 - 1841/1.8=4, 1845/3.0=3, 707/2.9=3, 708=3...(11) H GLU 53 - HB3 ARG 344 OK 13 87 - 14 - 1845/3.0=2, 1841/1.8=2, 1655/6.0=2, 4.5/708=2...(8) H GLU 53 - HB3 ARG 44 OK 13 87 - 14 - 1841/1.8=2, 1845/3.0=2, 1655/5.8=2, 4.5/708=2...(8) H ALA 55 - HB3 ARG 344 lone 2 57 - 3 - 4.7/708=2 H ALA 55 - HB3 ARG 44 lone 2 57 - 3 - 4.7/708=2 Peak 1850 from c13no.peaks (8.11, 0.60, 26.01 ppm; 5.15 A): 2 out of 8 assignments used, quality = 1.00: H LEU 45 + HG2 ARG 44 OK 100 100 - 100 - 5.0=100 H LEU 45 + HG2 ARG 344 OK 78 100 - 78 - 692/1.8=19, 5.0/1829=13, 3.6/1154=11, 124/4.9=11...(22) H GLN 64 - HG2 ARG 344 OK 29 92 - 32 - 181/4.0=4, 4.6/937=4, 907/4.1=3, 6.7/174=3...(13) H LEU 62 - HG2 ARG 344 OK 29 99 - 29 - 879/4.1=4, 888/2.8=4, 3.6/1597=4, 1840/2.8=3...(11) H LEU 62 - HG2 ARG 44 OK 29 99 - 29 - 879/3.9=4, 888/2.9=4, 3.6/1597=4, 1840/2.9=3...(13) H GLN 64 - HG2 ARG 44 OK 29 92 - 31 - 181/4.0=4, 4.6/937=3, 907/3.9=3, 6.7/174=3...(13) H LEU 93 - HG2 ARG 344 OK 23 83 - 28 - 3.6/3229=4, 1173/2.8=3, 4.7/1171=3, 6.3/3217=2...(14) H LEU 93 - HG2 ARG 44 OK 23 83 - 28 - 3.6/3229=4, 4.7/1171=3, 1173/2.9=3, 1840/2.9=2...(13) Peak 1852 from c13no.peaks (6.92, 3.78, 58.45 ppm; 4.76 A): 5 out of 24 assignments used, quality = 0.93: QD PHE 92 + HA LEU 362 OK 56 100 - 56 - ~187=9, 147/4.0=9, 145/3.7=9, 186/2.9=8...(14) QD PHE 92 + HA LEU 62 OK 54 100 - 54 - 147/4.0=9, ~187=9, 186/3.0=8, 145/4.3=7...(14) HE22 GLN 59 + HA LEU 62 OK 36 99 - 36 - 857/4.0=11, 186/3.0=6, 1.7/843=5, 2308/4.0=5...(8) HE22 GLN 59 + HA LEU 362 OK 35 99 - 35 - 857/4.0=10, 186/2.9=6, 1.7/843=5, 2308/4.0=5...(9) QD PHE 92 + HA LEU 345 OK 23 83 - 27 - 3200/3.9=4, 145/3.0=3, 107=2, 106/3.0=2...(10) QD PHE 92 - HA LEU 45 OK 22 83 - 27 - 3200/4.0=4, 145/3.0=3, 107=2, 106/2.9=2...(10) H LEU 96 - HA LEU 362 OK 20 92 - 22 - 186/2.9=4, ~3369=2, 461=2, 2298/3.7=2...(8) H LEU 96 - HA LEU 62 OK 20 92 - 21 - 186/3.0=3, ~3369=2, 461=2, 2298/4.3=2...(7) HZ PHE 92 - HA LEU 362 OK 19 63 - 31 - ~187=9, ~132=4, 2.2/112=4, 178/3.7=4...(8) HZ PHE 92 - HA LEU 62 OK 19 63 - 30 - ~187=9, 2.2/112=4, ~132=4, 178/4.3=3...(8) H LEU 96 - HA LEU 345 poor 8 71 - 11 - 1182/5.3=1, 3200/3.9=1 H LEU 96 - HA LEU 45 poor 8 71 - 11 - 1182/5.4=1 H PHE 50 - HA LEU 345 poor 7 52 - 14 - 4.6/759=4, 8.0/1958=2, 779/6.7=2, ~2033=1 H PHE 50 - HA LEU 45 poor 7 52 - 14 - 4.6/759=3, 8.0/1958=2, 779/6.9=2, ~2033=1 H PHE 50 - HA LEU 362 lone 6 71 - 8 - 140/3.6=2, 2301/4.0=1 H PHE 50 - HA LEU 62 lone 6 71 - 8 - 140/3.6=2, 2301/4.0=1 HZ PHE 92 - HA LEU 345 lone 4 45 - 10 - ~180=2, 2.2/112=2, ~132=1, 3.8/107=1 HZ PHE 92 - HA LEU 45 lone 4 45 - 9 - ~180=2, 2.2/112=2, ~132=1, 3.8/107=1 HE22 GLN 59 - HA LEU 45 lone 4 81 - 5 - HE22 GLN 59 - HA LEU 345 lone 4 81 - 4 - HE22 GLN 107 - HA LEU 62 lone 3 83 - 4 - HE22 GLN 107 - HA LEU 362 lone 3 83 - 4 - HE22 GLN 107 - HA LEU 45 lone 1 62 - 1 - HE22 GLN 107 - HA LEU 345 lone 1 62 - 1 - Peak 1853 from c13no.peaks (7.36, 3.23, 57.48 ppm; 5.48 A): 6 out of 12 assignments used, quality = 1.00: H TRP 72 + HA LEU 73 OK 84 96 - 88 - 6.3=64, 315/3.0=15, 1341/4.0=10, 228/6.0=10...(18) H TRP 72 + HA LEU 373 OK 77 96 - 81 - 315/2.9=13, ~317=11, 1341/4.0=11, 7.3/238=10...(26) HZ2 TRP 72 + HA LEU 373 OK 61 99 - 62 - 198/4.0=20, 195/4.0=8, 1935/4.3=6, 198/238=5...(19) HZ2 TRP 72 + HA LEU 73 OK 60 99 - 60 - 198/4.0=19, 195/4.0=8, 1935/4.3=6, 192/3.0=5...(17) H ILE 100 + HA LEU 373 OK 48 100 - 48 - ~3462=8, 234/3.0=4, 4.0/3459=4, 4.0/1614=3...(18) H ILE 100 + HA LEU 73 OK 46 100 - 46 - ~3462=7, 234/3.0=4, 4.0/3459=3, 4.0/1614=3...(17) H ARG 103 - HA LEU 373 OK 37 100 - 36 - 234/3.0=3, 315/2.9=3, 1341/4.0=3, 4.0/449=2...(17) H ARG 103 - HA LEU 73 OK 36 100 - 35 - 234/3.0=3, 1341/4.0=3, 315/3.0=3, 4.0/449=2...(17) QE PHE 47 - HA LEU 373 OK 28 97 - 29 - 317/3.0=2, 1926/4.0=2, 6.7/1855=2, ~306=2...(10) QE PHE 47 - HA LEU 73 OK 28 97 - 28 - 317/3.0=2, 1926/4.0=2, ~306=2, 1935/4.3=2...(10) H GLU 67 - HA LEU 373 OK 15 57 - 26 - 955/3.0=8, ~2464=2, 1926/4.0=2, 2671/5.3=2...(10) H GLU 67 - HA LEU 73 OK 15 57 - 25 - 955/3.0=8, ~2464=2, 1926/4.0=2, 2671/5.3=1...(10) Peak 1854 from c13no.peaks (7.99, 3.23, 57.48 ppm; 4.26 A): 2 out of 10 assignments used, quality = 1.00: H LEU 73 + HA LEU 73 OK 100 100 - 100 - 3.0=100 H LEU 73 + HA LEU 373 OK 87 100 - 87 - 289/3.6=14, 106/4.0=14, 752/3.0=13, 4.7/238=12...(29) H ARG 108 - HA LEU 373 OK 28 76 - 37 - 1250/5.9=4, 290/3.6=4, 499/5.3=3, 1907/3.0=3...(14) H ARG 108 - HA LEU 73 OK 27 76 - 36 - 1250/6.3=4, 290/3.6=4, 499/5.3=3, 1907/3.0=3...(14) H ARG 124 - HA LEU 373 OK 21 99 - 21 - 1907/3.0=2, 290/3.6=2, 1789/4.0=2, 1928/4.0=2...(9) H ARG 124 - HA LEU 73 OK 21 99 - 20 - 1907/3.0=2, 290/3.6=2, 2.9/574=2, 1789/4.0=1...(9) H VAL 104 - HA LEU 373 OK 12 63 - 18 - ~3591=2, 725/3.0=2, ~3590=2, 4.3/449=1...(7) H VAL 104 - HA LEU 73 OK 12 63 - 18 - ~3591=3, 725/3.0=2, ~3590=2, 4.3/449=1...(7) H GLY 121 - HA LEU 373 lone 4 63 - 7 - 1316/6.0=2 H GLY 121 - HA LEU 73 lone 4 63 - 7 - 1316/6.0=2 Peak 1855 from c13no.peaks (8.36, 3.23, 57.48 ppm; 4.93 A): 2 out of 4 assignments used, quality = 1.00: H ARG 74 + HA LEU 73 OK 99 99 - 100 - 3.6=100 H ARG 74 + HA LEU 373 OK 83 99 - 84 - 289/2.9=19, 1001/4.0=14, 5.5/238=13, 998/3.0=12...(25) H ARG 48 - HA LEU 373 OK 18 95 - 19 - 1790/4.0=2, 745/6.0=2, 289/2.9=2, 1929/4.0=2...(6) H ARG 48 - HA LEU 73 OK 17 95 - 17 - 1790/4.0=2, 745/6.0=2, 289/3.0=2, 1929/4.0=2...(6) Peak 1856 from c13no.peaks (7.86, 4.19, 57.59 ppm; 3.65 A): 10 out of 14 assignments used, quality = 0.95: H LEU 118 + HA LEU 118 OK 73 73 - 100 - 2.9=100 H LEU 118 + HA LEU 418 OK 39 73 - 53 - 3.9/527=8, 531/3.6=8, 4.8/887=6, 3.9/531=5...(17) HE21 GLN 71 + HA LEU 418 OK 16 99 - 16 - 3906/3.0=4, 3908/3.0=3, 3904/4.8=1, 282/5.7=1 HE21 GLN 71 + HA LEU 118 OK 16 99 - 16 - 3906/3.0=3, 3908/3.0=3, 3904/4.6=2, 3921/3.8=1 H ALA 43 + HA LEU 418 OK 15 100 - 15 - 698/3.0=4, 3906/3.0=3, 3904/4.8=1, 3912/3.7=1 H ALA 43 + HA LEU 118 OK 14 100 - 14 - 698/3.0=4, 3906/3.0=3, 3904/4.6=1 H GLU 85 + HA LEU 418 OK 13 92 - 14 - 3906/3.0=2, 3908/3.0=2, 3904/4.8=2 H GLU 85 + HA LEU 118 OK 13 92 - 14 - 3906/3.0=2, 3908/3.0=2, 3904/4.6=2 H GLN 82 + HA LEU 418 OK 11 99 - 11 - 3906/3.0=2, 3908/3.0=2, 3904/4.8=1, 1059/3.7=1 H GLN 82 + HA LEU 118 OK 11 99 - 11 - 3906/3.0=2, 3908/3.0=2, 3904/4.6=1, 1059/4.3=1 H GLU 114 - HA LEU 118 poor 10 63 - 16 - 4.6/1857=2, 3916/3.8=2, 1694/4.6=1, 3921/3.8=1...(9) H GLU 114 - HA LEU 418 poor 9 63 - 15 - 4.6/1857=2, 3916/4.0=2, 3912/3.7=1, 3921/4.0=1...(9) H ALA 42 - HA LEU 418 lone 7 87 - 8 - 3908/3.0=2, 3906/3.0=2 H ALA 42 - HA LEU 118 lone 7 87 - 8 - 3908/3.0=2, 3906/3.0=2 Peak 1857 from c13no.peaks (7.94, 4.19, 57.59 ppm; 4.02 A): 8 out of 14 assignments used, quality = 0.89: H ALA 115 + HA LEU 118 OK 33 100 - 34 - 534/2.9=7, 3907/3.0=4, 3917/3.8=4, 3909/3.0=3...(11) H GLY 121 + HA LEU 418 OK 33 78 - 42 - 619=11, 621/5.3=6, 596/6.6=4, 1321/5.7=4...(14) H ALA 115 + HA LEU 418 OK 32 100 - 32 - 534/3.0=6, 3907/3.0=3, 3917/4.0=3, 3909/3.0=3...(12) H GLY 121 + HA LEU 118 OK 30 78 - 39 - 619=10, 621/5.3=6, 596/6.6=4, 1321/6.1=4...(12) H VAL 104 + HA LEU 418 OK 17 78 - 21 - 3909/3.0=2, ~3586=2, 3907/3.0=2, 739=2...(10) H VAL 104 + HA LEU 118 OK 16 78 - 21 - 3909/3.0=2, ~3586=2, 3907/3.0=2, 739=2...(10) H ARG 70 + HA LEU 418 OK 15 87 - 17 - 196=4, 3917/4.0=2, 3907/3.0=2, 991/4.0=2...(7) H ARG 70 + HA LEU 118 OK 14 87 - 16 - 196=4, 3917/3.8=2, 991/3.8=2, 3907/3.0=2...(7) H GLN 91 - HA LEU 418 poor 8 68 - 12 - 1152=3, 1160/5.7=2, 4.6/408=2 H GLN 91 - HA LEU 118 poor 8 68 - 12 - 1152=4, 1160/6.1=2, 4.6/408=1, 1159/3.8=1 H GLU 41 - HA LEU 418 lone 7 85 - 8 - 3907/3.0=1, 3909/3.0=1 H GLU 41 - HA LEU 118 lone 7 85 - 8 - 3909/3.0=1, 3907/3.0=1 H GLY 128 - HA LEU 418 lone 2 100 - 2 - H GLY 128 - HA LEU 118 lone 2 100 - 2 - Peak 1858 from c13no.peaks (6.44, 3.97, 57.62 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.96: HE22 GLN 91 + HA GLN 91 OK 89 100 - 89 - 5.7=85, 1.7/1859=18, 7.0/427=5, 8.8/1861=2...(9) HE22 GLN 91 + HA GLN 391 OK 63 100 - 64 - 1.7/1859=14, 1161/3.7=14, 4.0/378=13, 1163/3.7=13...(12) Peak 1859 from c13no.peaks (6.69, 3.97, 57.62 ppm; 5.15 A): 4 out of 6 assignments used, quality = 0.88: HE21 GLN 91 + HA GLN 91 OK 66 81 - 82 - 5.7=73, 1.7/1858=22, 7.0/427=4, 415/5.4=2 HE21 GLN 91 + HA GLN 391 OK 52 81 - 64 - 1.7/1858=16, 4.0/378=12, 3227/3.7=11, 1063/3.7=11...(12) HE22 GLN 105 + HA GLN 391 OK 19 100 - 19 - 1231/8.8=4, 521/8.2=2, 520/5.4=2, 1230/8.8=2...(6) HE22 GLN 105 + HA GLN 91 OK 13 100 - 13 - 521/8.7=2, 520/5.4=2, 520=1 HE22 GLN 101 - HA GLN 391 lone 8 83 - 9 - 1.7/1860=3 HE22 GLN 101 - HA GLN 91 lone 8 83 - 9 - 1.7/1860=3 Peak 1860 from c13no.peaks (7.62, 3.97, 57.62 ppm; 5.16 A): 8 out of 10 assignments used, quality = 0.93: H ALA 95 + HA GLN 391 OK 53 100 - 54 - 446/5.8=11, 426/3.6=8, 4.7/1861=7, 449/5.4=6...(18) H ALA 95 + HA GLN 91 OK 47 100 - 47 - 446/5.7=11, 426/3.6=7, 4.7/1861=7, 449/5.4=6...(13) HE21 GLN 59 + HA GLN 391 OK 27 100 - 27 - 426/3.6=3, 1.7/867=3, ~1149=2, 3241/5.4=2...(13) HE21 GLN 59 + HA GLN 91 OK 27 100 - 27 - 426/3.6=3, 1.7/867=3, ~1149=2, 3241/5.4=2...(13) HE21 GLN 101 + HA GLN 391 OK 18 100 - 19 - 426/3.6=3, 3241/5.4=2, 1199/8.9=2, 1.7/1859=2...(7) HE21 GLN 101 + HA GLN 91 OK 17 100 - 17 - 426/3.6=3, 3241/5.4=2, 1199/8.9=2, 1.7/1859=2...(7) H GLY 57 + HA GLN 391 OK 13 100 - 13 - 399/6.6=2, 426/3.6=2, 827/3.7=1, 3241/5.4=1 H GLY 57 + HA GLN 91 OK 12 100 - 12 - 399/6.2=2, 426/3.6=2, 827/4.0=1, 3241/5.4=1 H LEU 122 - HA GLN 391 lone 5 68 - 8 - 4.0/379=1 H LEU 122 - HA GLN 91 lone 5 68 - 7 - 4.0/379=1 Peak 1861 from c13no.peaks (7.78, 3.97, 57.62 ppm; 4.24 A): 6 out of 12 assignments used, quality = 0.92: H GLY 94 + HA GLN 391 OK 55 100 - 55 - 430/3.6=12, 435=7, 3.6/3220=6, 3.0/3220=5...(22) H GLY 94 + HA GLN 91 OK 48 100 - 48 - 430/3.6=12, 435=7, 3.6/3220=6, 437/6.3=5...(16) H GLU 90 + HA GLN 91 OK 35 63 - 55 - 6.3=30, 403/3.0=11, 406/3.6=7, ~1157=7...(9) H GLU 90 + HA GLN 391 OK 28 63 - 46 - 4.6/1862=7, 406/3.6=6, 403/3.0=6, 6.1/378=5...(16) H ALA 61 + HA GLN 391 OK 17 93 - 18 - 4.6/1863=2, 2.9/1604=2, 438/6.9=1, 869/8.6=1 H ALA 61 + HA GLN 91 OK 15 93 - 16 - 4.6/1863=2, 2.9/1604=2, 438/6.9=1, 869/8.3=1 H ALA 117 - HA GLN 391 lone 9 92 - 9 - H ALA 117 - HA GLN 91 lone 8 92 - 8 - H VAL 77 - HA GLN 391 lone 5 99 - 5 - H VAL 77 - HA GLN 91 lone 4 99 - 4 - H ARG 123 - HA GLN 391 lone 2 60 - 3 - H ARG 123 - HA GLN 91 lone 2 60 - 3 - Peak 1862 from c13no.peaks (7.93, 3.97, 57.62 ppm; 4.31 A): 2 out of 10 assignments used, quality = 0.97: H GLN 91 + HA GLN 91 OK 93 93 - 100 - 3.0=100 H GLN 91 + HA GLN 391 OK 61 93 - 65 - 413/3.6=14, 3.4/378=10, 1155/3.7=9, 1151=7...(20) H VAL 119 - HA GLN 391 poor 8 60 - 14 - 420/3.6=2, 582/8.6=1, 1306/6.0=1, 3207/5.2=1...(6) H VAL 119 - HA GLN 91 poor 8 60 - 13 - 420/3.6=2, 582/8.3=2, 627/6.2=1, 1306/6.3=1...(6) H ALA 115 - HA GLN 391 lone 7 92 - 8 - H ALA 115 - HA GLN 91 lone 7 92 - 7 - H GLY 128 - HA GLN 391 lone 2 99 - 2 - H GLY 128 - HA GLN 91 lone 2 99 - 2 - H ARG 70 - HA GLN 391 lone 2 57 - 4 - 3299/8.8=1 H ARG 70 - HA GLN 91 lone 1 57 - 2 - Peak 1863 from c13no.peaks (8.12, 3.97, 57.62 ppm; 5.27 A): 4 out of 8 assignments used, quality = 0.97: H LEU 93 + HA GLN 91 OK 70 92 - 76 - 6.9=45, 421/3.6=21, 444/6.3=9, 3.0/3220=8...(15) H LEU 93 + HA GLN 391 OK 66 92 - 72 - 421/3.6=19, 3.0/3220=9, 4.6/1861=8, 6.3/378=7...(27) H LEU 62 + HA GLN 391 OK 45 100 - 45 - 187/8.6=5, 186/6.6=5, 877=4, 3.0/3220=3...(18) H LEU 62 + HA GLN 91 OK 42 100 - 43 - 187/8.3=5, 186/6.2=5, 877=4, 3.0/3220=3...(15) H GLN 64 - HA GLN 391 OK 29 97 - 30 - 6.9/3219=3, 419/3.6=3, 106/6.6=2, 3242/5.4=2...(9) H GLN 64 - HA GLN 91 OK 27 97 - 27 - 6.9/3219=3, 419/3.6=3, 106/6.2=2, 180/6.3=2...(9) H LEU 45 - HA GLN 391 OK 16 99 - 16 - 2.9/3220=2, 680/5.3=1 H LEU 45 - HA GLN 91 OK 14 99 - 14 - 2.9/3220=2, 680/5.3=1 Peak 1864 from c13no.peaks (6.93, 3.75, 57.75 ppm; 4.44 A): 4 out of 6 assignments used, quality = 0.99: QD PHE 92 + HA LEU 93 OK 71 93 - 77 - 6.1=39, ~444=9, 440/3.0=8, 3289/3.9=7...(22) QD PHE 92 + HA LEU 393 OK 70 93 - 76 - 3289/3.9=8, 440/3.0=7, ~444=6, 432/3.6=6...(37) H LEU 96 + HA LEU 393 OK 64 100 - 64 - 4.8/3261=10, 4.8/3260=10, 3.6/3274=7, 432/3.6=6...(25) H LEU 96 + HA LEU 93 OK 59 100 - 59 - 4.8/3261=10, 4.8/3260=10, 3.6/3274=7, 432/3.6=6...(20) HE22 GLN 59 - HA LEU 393 OK 20 87 - 23 - 1.7/1865=2, 440/3.0=2, 432/3.6=2, 3289/3.9=2...(10) HE22 GLN 59 - HA LEU 93 OK 18 87 - 21 - 1.7/1865=2, 440/3.0=2, 432/3.6=2, ~439=2...(9) Peak 1865 from c13no.peaks (7.62, 3.75, 57.75 ppm; 5.14 A): 4 out of 10 assignments used, quality = 0.99: H ALA 95 + HA LEU 93 OK 83 100 - 83 - 7.0=40, 423/3.6=19, 2.9/3274=10, 6.8/3260=8...(20) H ALA 95 + HA LEU 393 OK 79 100 - 79 - 423/3.6=16, 2.9/3274=10, 6.8/3260=9, 6.8/3261=8...(29) HE21 GLN 101 + HA LEU 393 OK 48 100 - 48 - 1199/3.0=7, 431/3.6=7, 455/5.3=5, 455/5.3=5...(16) HE21 GLN 101 + HA LEU 93 OK 46 100 - 47 - 1199/2.9=7, 431/3.6=6, 455/5.3=5, 455/5.3=5...(16) HE21 GLN 59 - HA LEU 393 OK 28 100 - 27 - 439/3.0=3, 1.7/1864=3, 431/3.6=3, 843/5.3=3...(11) HE21 GLN 59 - HA LEU 93 OK 26 100 - 26 - 439/3.0=3, 1.7/1864=3, 431/3.6=3, 843/5.3=2...(11) H GLY 57 - HA LEU 393 OK 14 100 - 14 - 399/6.0=2, 439/3.0=2, 3241/5.3=1, 431/3.6=1 H GLY 57 - HA LEU 93 OK 13 100 - 13 - 399/6.1=2, 439/3.0=2, 3241/5.4=1, 431/3.6=1 H LEU 122 - HA LEU 393 lone 5 68 - 7 - H LEU 122 - HA LEU 93 lone 4 68 - 6 - Peak 1866 from c13no.peaks (7.76, 3.75, 57.75 ppm; 4.95 A): 2 out of 10 assignments used, quality = 0.99: H GLY 94 + HA LEU 93 OK 96 96 - 100 - 3.6=100 H GLY 94 + HA LEU 393 OK 84 96 - 88 - 422/3.0=12, 1178/3.0=12, 1176/3.0=10, 5.0/391=9...(36) H GLU 90 - HA LEU 393 OK 32 90 - 35 - 406/6.5=7, 1147/3.9=5, 1148/3.9=4, 6.3/3220=4...(14) H GLU 90 - HA LEU 93 OK 29 90 - 32 - 406/6.3=8, 1147/3.9=5, 1148/3.9=4, 6.3/3220=4...(12) H ALA 61 - HA LEU 393 OK 19 68 - 28 - 438/3.0=4, 4.6/1867=3, 3280/3.0=3, 3283/3.0=2...(11) H ALA 61 - HA LEU 93 OK 18 68 - 27 - 438/3.0=4, 4.6/1867=3, 3280/2.9=2, 3283/2.9=2...(11) H ALA 117 - HA LEU 393 OK 13 100 - 13 - 3280/3.0=2, 130/8.1=2, 438/3.0=2 H VAL 77 - HA LEU 393 OK 12 87 - 14 - 3280/3.0=2, 438/3.0=2, 3283/3.0=1, 3298/3.9=1...(6) H ALA 117 - HA LEU 93 OK 12 100 - 12 - 1293/2.9=2, 438/3.0=2, 130/8.2=2 H VAL 77 - HA LEU 93 OK 12 87 - 13 - 3280/2.9=2, 438/3.0=1, 3283/2.9=1, 3298/3.9=1 Peak 1867 from c13no.peaks (8.13, 3.75, 57.75 ppm; 4.05 A): 2 out of 10 assignments used, quality = 1.00: H LEU 93 + HA LEU 93 OK 100 100 - 100 - 3.0=100 H LEU 93 + HA LEU 393 OK 79 100 - 79 - 443=10, 438/3.6=9, 3282/3.0=8, 3281/3.0=7...(35) H LEU 62 - HA LEU 393 OK 34 96 - 36 - 177/3.6=4, 186/6.0=3, 3281/3.0=3, 3282/3.0=3...(14) H LEU 62 - HA LEU 93 OK 33 96 - 34 - 177/3.6=3, 186/6.1=3, 3281/2.9=3, 3282/2.9=3...(13) H GLN 64 - HA LEU 393 OK 25 100 - 25 - 3282/3.0=2, 3281/3.0=2, 422/3.6=2, 3300/3.9=2...(12) H GLN 64 - HA LEU 93 OK 24 100 - 24 - 3282/2.9=2, 3281/2.9=2, 422/3.6=2, 3300/3.9=2...(10) H LEU 45 - HA LEU 393 OK 22 81 - 27 - 681=3, 5.2/3274=2, 684/3.0=2, 4.0/875=2...(12) H LEU 45 - HA LEU 93 OK 22 81 - 27 - 681=3, 5.2/3274=2, 684/2.9=2, 4.0/875=2...(11) HE1 HIS 51 - HA LEU 393 lone 6 68 - 9 - HE1 HIS 51 - HA LEU 93 lone 5 68 - 8 - Peak 1868 from c13no.peaks (4.03, 1.39, 42.19 ppm; 4.22 A): 4 out of 10 assignments used, quality = 0.67: HA ALA 43 + HB3 LEU 345 OK 36 78 - 46 - 1875/1.8=9, 1581/3.1=8, 680/4.0=6, 2.1/47=6...(16) HA ALA 43 + HB3 LEU 45 OK 34 78 - 43 - 1875/1.8=8, 1581/3.1=8, 2.1/47=6, 680/4.0=6...(13) HA GLU 90 + HB3 LEU 345 OK 11 96 - 12 - 1875/1.8=3, 6.1/1947=2, 6.1/1946=2, 1948/3.1=1 HA GLU 90 + HB3 LEU 45 OK 11 96 - 12 - 1875/1.8=3, 6.1/1947=2, 6.1/1946=1, 1948/3.1=1 HD2 PRO 75 - HB3 LEU 345 lone 5 68 - 6 - 1875/1.8=1 HD2 PRO 75 - HB3 LEU 45 lone 4 68 - 6 - 1875/1.8=1 HB3 SER 79 - HB3 LEU 345 lone 2 60 - 3 - HB3 SER 79 - HB3 LEU 45 lone 2 60 - 3 - HA ILE 100 - HB3 LEU 45 lone 2 92 - 2 - HA ILE 100 - HB3 LEU 345 lone 2 92 - 2 - Peak 1869 from c13no.peaks (7.56, 1.39, 42.19 ppm; 4.40 A): 2 out of 4 assignments used, quality = 0.97: H ARG 46 + HB3 LEU 45 OK 90 93 - 96 - 4.6=90, 1872/1.8=13, 125/4.0=13, 1952/3.1=10...(17) H ARG 46 + HB3 LEU 345 OK 71 93 - 77 - 667=13, 125/4.0=13, 1872/1.8=10, 1952/3.1=9...(24) H LEU 87 - HB3 LEU 345 OK 20 96 - 21 - 1872/1.8=3, 1956/3.0=3, 125/4.0=3, 1952/3.1=2...(7) H LEU 87 - HB3 LEU 45 OK 20 96 - 21 - 1872/1.8=3, 1956/3.0=3, 125/4.0=2, 1952/3.1=2...(8) Peak 1870 from c13no.peaks (8.12, 1.39, 42.19 ppm; 3.86 A): 2 out of 8 assignments used, quality = 0.98: H LEU 45 + HB3 LEU 45 OK 93 99 - 95 - 4.0=87, 688/3.1=13, 685/1.8=12, 125/4.6=9...(21) H LEU 45 + HB3 LEU 345 OK 72 99 - 73 - 688/3.1=10, 685/1.8=9, 687=8, 125/4.6=8...(34) H LEU 62 - HB3 LEU 345 OK 39 100 - 39 - 884=6, 883/1.8=4, 1949/3.0=3, 3.8/45=3...(13) H LEU 62 - HB3 LEU 45 OK 38 100 - 38 - 884=6, 883/1.8=4, 1949/3.0=3, 3.8/45=3...(12) H LEU 93 - HB3 LEU 345 OK 28 92 - 30 - 3.0/755=2, 4.7/3253=2, 443/3.0=2, 4.7/3252=2...(13) H LEU 93 - HB3 LEU 45 OK 28 92 - 30 - 3.0/755=2, 4.7/3253=2, 443/3.0=2, 4.7/3252=2...(13) H GLN 64 - HB3 LEU 345 OK 12 97 - 12 - H GLN 64 - HB3 LEU 45 OK 12 97 - 12 - Peak 1871 from c13no.peaks (8.12, 1.76, 42.19 ppm; 3.37 A): 4 out of 16 assignments used, quality = 0.99: H LEU 62 + HB2 LEU 62 OK 83 99 - 83 - 3.8=68, 885/1.8=12, 889/3.1=10, 888/3.1=7...(15) H LEU 45 + HB2 LEU 45 OK 72 93 - 78 - 4.0=58, 687/1.8=10, 688/3.1=9, 125/4.6=6...(16) H LEU 62 + HB2 LEU 362 OK 63 99 - 63 - 883=10, 885/1.8=10, 889/3.1=9, 884/3.0=7...(27) H LEU 45 + HB2 LEU 345 OK 57 93 - 61 - 685=9, 688/3.1=8, 687/1.8=8, 125/4.6=6...(28) H GLN 64 - HB2 LEU 62 OK 33 100 - 34 - 7.8=8, 180/4.6=5, 911/5.8=5, 1877/1.8=4...(11) H LEU 62 - HB2 LEU 345 OK 32 100 - 32 - 883=5, 884/1.8=4, 4.4/151=2, 3.8/2286=2...(15) H LEU 62 - HB2 LEU 45 OK 32 100 - 32 - 883=5, 884/1.8=4, 4.4/151=2, 3.8/2286=2...(13) H GLN 64 - HB2 LEU 362 OK 29 100 - 29 - 180/4.6=4, 4.6/899=3, 1877/1.8=3, 911/5.7=3...(10) H LEU 45 - HB2 LEU 362 OK 25 93 - 27 - 685=4, 687/3.0=2, 4.0/45=2, 1877/1.8=2...(10) H LEU 45 - HB2 LEU 62 OK 24 93 - 26 - 685=4, 687/3.0=2, 4.0/45=2, 1877/1.8=2...(10) H LEU 93 - HB2 LEU 345 OK 21 98 - 21 - 1870/1.8=2, 4.7/3270=2, 4.7/3266=2, 443/3.0=2...(10) H LEU 93 - HB2 LEU 45 OK 21 98 - 21 - 1870/1.8=2, 4.7/3270=2, 4.7/3266=2, 443/3.0=2...(10) H LEU 93 - HB2 LEU 362 OK 20 98 - 21 - 1173/3.1=3, 2300/3.0=2, 1877/1.8=2, 2304/3.1=2...(7) H LEU 93 - HB2 LEU 62 OK 19 98 - 20 - 1173/3.1=3, 2300/3.0=2, 1877/1.8=2, 2304/3.1=2...(7) H GLN 64 - HB2 LEU 345 OK 10 100 - 10 - 1870/1.8=1, 4.6/899=1 H GLN 64 - HB2 LEU 45 OK 10 100 - 10 - 1870/1.8=1 Peak 1872 from c13no.peaks (7.56, 1.76, 42.19 ppm; 4.16 A): 2 out of 8 assignments used, quality = 0.95: H ARG 46 + HB2 LEU 45 OK 85 93 - 91 - 4.6=76, 667/1.8=16, 125/4.0=12, 1952/3.1=9...(16) H ARG 46 + HB2 LEU 345 OK 65 93 - 70 - 667/1.8=13, 125/4.0=11, 665=9, 1952/3.1=8...(23) H ARG 46 - HB2 LEU 62 OK 24 93 - 26 - 667/3.0=3, 665=3, 4.6/45=2, 126/3.8=2...(10) H ARG 46 - HB2 LEU 362 OK 24 93 - 26 - 667/3.0=3, 665=3, 4.6/45=2, 126/4.0=2...(10) H LEU 87 - HB2 LEU 45 OK 21 96 - 22 - 1869/1.8=4, 1956/3.0=3, 125/4.0=2, 1952/3.1=2...(6) H LEU 87 - HB2 LEU 345 OK 21 96 - 22 - 1869/1.8=4, 1956/3.0=3, 125/4.0=2, 1952/3.1=2 H LEU 87 - HB2 LEU 362 OK 14 95 - 15 - 1103/3.1=4, 1108/1.8=2, 1956/2.9=1, 4.6/3114=1 H LEU 87 - HB2 LEU 62 OK 14 95 - 15 - 1103/3.1=3, 1108/1.8=1, 1956/3.0=1, 4.6/3114=1 Peak 1873 from c13no.peaks (3.96, 1.31, 42.19 ppm; 4.02 A): 5 out of 26 assignments used, quality = 0.93: HA GLN 59 + HB3 LEU 362 OK 50 100 - 50 - 2196/3.1=10, 2195/3.1=6, 2198/1.8=6, ~842=4...(19) HA GLN 59 + HB3 LEU 62 OK 49 100 - 49 - 2196/3.1=10, 2195/3.1=6, 2198/1.8=6, ~842=4...(18) HA PRO 112 + HB3 LEU 362 OK 41 76 - 54 - 3742/3.0=7, 3745/3.1=7, ~3791=6, ~3792=6...(18) HA PRO 112 + HB3 LEU 62 OK 40 76 - 53 - 3742/3.0=7, 3745/3.1=7, ~3791=6, ~3792=6...(18) HA ALA 115 + HB3 LEU 362 OK 27 83 - 33 - ~1288=4, ~1678=4, 3.6/2297=4, ~1682=3...(15) HA ALA 115 - HB3 LEU 62 OK 27 83 - 32 - ~1678=4, ~1288=4, 3.6/2297=4, ~1682=3...(14) HA GLN 91 - HB3 LEU 362 OK 24 95 - 25 - ~2312=2, 2289/3.1=2, 1863/4.0=2, 3220/2.9=2...(11) HA GLN 91 - HB3 LEU 62 OK 23 95 - 24 - ~2312=2, 2289/3.1=2, 1863/3.8=2, 3220/3.0=2...(11) HA LEU 89 - HB3 LEU 362 OK 21 81 - 26 - 3177/3.1=3, 3.0/2297=3, 3.6/2296=3, ~1133=2...(12) HA LEU 89 - HB3 LEU 62 OK 21 81 - 26 - 3177/3.1=3, 3.0/2297=3, 3.6/2296=3, ~1133=2...(11) HA ARG 46 - HB3 LEU 62 OK 14 73 - 20 - 2196/3.1=2, ~1872=2, 5.4/2287=1, 5.8/2286=1...(10) HA ARG 46 - HB3 LEU 362 OK 14 73 - 20 - 2196/3.1=2, ~1872=2, 5.4/2287=1, 5.8/2286=1...(10) HA GLN 71 - HB3 LEU 362 lone 5 78 - 6 - 8.6/1781=2 HA GLN 71 - HB3 LEU 62 lone 5 78 - 6 - 8.6/1781=2 HA GLN 82 - HB3 LEU 362 lone 4 100 - 4 - HA GLN 82 - HB3 LEU 62 lone 4 100 - 4 - HA GLN 105 - HB3 LEU 362 lone 3 89 - 3 - HA GLN 105 - HB3 LEU 62 lone 3 89 - 3 - QA GLY 127 - HB3 LEU 362 lone 3 97 - 3 - QA GLY 127 - HB3 LEU 62 lone 3 97 - 3 - QA GLY 106 - HB3 LEU 362 lone 2 100 - 2 - QA GLY 106 - HB3 LEU 62 lone 2 100 - 2 - QA GLY 121 - HB3 LEU 362 lone 2 83 - 2 - QA GLY 121 - HB3 LEU 62 lone 2 83 - 2 - QD PRO 38 - HB3 LEU 362 lone 0 60 - 1 - QD PRO 38 - HB3 LEU 62 lone 0 60 - 1 - Peak 1874 from c13no.peaks (3.96, 1.75, 42.19 ppm; 4.05 A): 6 out of 52 assignments used, quality = 0.97: HA GLN 59 + HB2 LEU 62 OK 50 100 - 50 - 2196/3.1=10, 2198=7, 2195/3.1=6, 2.9/838=5...(16) HA GLN 59 + HB2 LEU 362 OK 50 100 - 50 - 2196/3.1=10, 2198=7, 2195/3.1=6, 2.9/838=5...(17) HA ARG 46 + HB2 LEU 45 OK 46 73 - 63 - 5.8=33, 3.0/1872=9, ~667=9, ~1869=8...(12) HA PRO 112 + HB2 LEU 362 OK 39 76 - 52 - 3742/3.0=7, 3745/3.1=7, ~3791=6, ~3792=6...(16) HA PRO 112 + HB2 LEU 62 OK 39 76 - 51 - 3742/3.0=7, 3745/3.1=7, ~3791=6, ~3792=6...(15) HA ARG 46 + HB2 LEU 345 OK 39 73 - 53 - 3.0/1872=7, ~667=7, ~1869=6, 1959/4.6=6...(21) HA ALA 115 - HB2 LEU 362 OK 28 83 - 34 - ~1288=5, ~1678=4, 2.1/1682=4, 3887=3...(14) HA ALA 115 - HB2 LEU 62 OK 28 83 - 34 - ~1678=4, ~1288=4, 2.1/1682=4, 3887=3...(14) HA GLN 91 - HB2 LEU 362 OK 23 95 - 24 - ~2312=2, 2289/3.1=2, 1873/1.8=2, 1863/4.0=2...(10) HA GLN 91 - HB2 LEU 62 OK 22 95 - 24 - ~2312=2, 2289/3.1=2, 1863/3.8=2, 1873/1.8=2...(10) HA LEU 89 - HB2 LEU 362 OK 22 81 - 27 - 3177/3.1=3, ~1133=2, 1873/1.8=2, 3.6/1878=2...(12) HA LEU 89 - HB2 LEU 62 OK 21 81 - 27 - 3177/3.1=3, ~1133=2, 1873/1.8=2, 3.6/1878=2...(12) HA LEU 89 - HB2 LEU 345 OK 20 80 - 25 - 364/3.1=2, 2.9/3170=2, 2.9/368=2, ~369=2...(14) HA LEU 89 - HB2 LEU 45 OK 20 80 - 25 - 364/3.1=2, 2.9/3170=2, 2.9/368=2, ~369=2...(14) HA ARG 46 - HB2 LEU 62 OK 16 73 - 21 - 3.0/1872=3, 2196/3.1=2, 2198=2, ~667=1...(10) HA ARG 46 - HB2 LEU 362 OK 15 73 - 21 - 3.0/1872=3, 2196/3.1=2, 2198=2, ~667=1...(10) HA GLN 91 - HB2 LEU 345 lone 9 94 - 10 - 3220/3.0=1, 5.3/1875=1 HA GLN 91 - HB2 LEU 45 lone 9 94 - 10 - 3220/3.0=1, 5.3/1875=1 HA GLN 59 - HB2 LEU 45 lone 7 100 - 7 - HA GLN 59 - HB2 LEU 345 lone 7 100 - 7 - HA GLN 82 - HB2 LEU 362 lone 5 100 - 5 - HA GLN 82 - HB2 LEU 62 lone 5 100 - 5 - HA PRO 112 - HB2 LEU 345 lone 5 75 - 6 - HA PRO 112 - HB2 LEU 45 lone 5 75 - 6 - HA GLN 71 - HB2 LEU 362 lone 4 78 - 6 - HA GLN 71 - HB2 LEU 62 lone 4 78 - 6 - HA ALA 115 - HB2 LEU 345 lone 4 82 - 5 - HA ALA 115 - HB2 LEU 45 lone 4 82 - 5 - HA GLN 82 - HB2 LEU 345 lone 4 100 - 4 - HA GLN 82 - HB2 LEU 45 lone 4 100 - 4 - HA GLN 105 - HB2 LEU 362 lone 3 89 - 3 - HA GLN 105 - HB2 LEU 62 lone 3 89 - 3 - QA GLY 106 - HB2 LEU 45 lone 3 99 - 3 - QA GLY 106 - HB2 LEU 345 lone 3 99 - 3 - QA GLY 127 - HB2 LEU 362 lone 3 97 - 3 - HA GLN 71 - HB2 LEU 345 lone 3 78 - 3 - QA GLY 127 - HB2 LEU 62 lone 3 97 - 3 - HA GLN 71 - HB2 LEU 45 lone 3 78 - 3 - QA GLY 106 - HB2 LEU 362 lone 2 100 - 2 - QA GLY 106 - HB2 LEU 62 lone 2 100 - 2 - QA GLY 121 - HB2 LEU 362 lone 2 83 - 2 - QA GLY 121 - HB2 LEU 62 lone 2 83 - 2 - QA GLY 121 - HB2 LEU 45 lone 1 82 - 2 - QA GLY 121 - HB2 LEU 345 lone 1 82 - 2 - HA GLN 105 - HB2 LEU 45 lone 1 88 - 1 - HA GLN 105 - HB2 LEU 345 lone 1 88 - 1 - QA GLY 127 - HB2 LEU 45 lone 1 96 - 1 - QA GLY 127 - HB2 LEU 345 lone 1 96 - 1 - QD PRO 38 - HB2 LEU 45 lone 1 60 - 1 - QD PRO 38 - HB2 LEU 345 lone 1 60 - 1 - QD PRO 38 - HB2 LEU 362 lone 0 60 - 1 - QD PRO 38 - HB2 LEU 62 lone 0 60 - 1 - Peak 1875 from c13no.peaks (4.03, 1.76, 42.19 ppm; 3.97 A): 6 out of 20 assignments used, quality = 0.80: HA ALA 43 + HB2 LEU 345 OK 39 78 - 50 - 1868/1.8=11, 1581/3.1=7, 1583=7, 680/4.0=6...(17) HA ALA 43 + HB2 LEU 45 OK 37 78 - 48 - 1868/1.8=11, 1581/3.1=7, 1583=7, 680/4.0=5...(16) HA GLU 90 + HB2 LEU 362 OK 18 95 - 19 - 3.0/1878=2, ~2296=2, 3.6/1156=2, ~2311=1...(11) HA GLU 90 + HB2 LEU 62 OK 17 95 - 18 - 3.0/1878=2, ~2296=2, 3.6/1156=2, ~2311=1...(11) HA GLU 90 + HB2 LEU 345 OK 12 96 - 13 - 1868/1.8=4, 3.0/1878=1, 1948/3.1=1 HA GLU 90 + HB2 LEU 45 OK 12 96 - 12 - 1868/1.8=4, 3.0/1878=1, 1948/3.1=1 HA ILE 100 - HB2 LEU 362 lone 6 91 - 7 - 3462/3.1=3 HA ILE 100 - HB2 LEU 62 lone 6 91 - 7 - 3462/3.1=3 HA ALA 43 - HB2 LEU 362 lone 5 78 - 7 - HA ALA 43 - HB2 LEU 62 lone 5 78 - 7 - HD2 PRO 75 - HB2 LEU 345 lone 5 68 - 7 - 1868/1.8=1 HD2 PRO 75 - HB2 LEU 45 lone 5 68 - 7 - 1868/1.8=1 HB3 SER 79 - HB2 LEU 345 lone 3 60 - 5 - HB3 SER 79 - HB2 LEU 45 lone 3 60 - 5 - HD2 PRO 75 - HB2 LEU 362 lone 3 68 - 4 - HD2 PRO 75 - HB2 LEU 62 lone 3 68 - 4 - HA ILE 100 - HB2 LEU 45 lone 2 92 - 2 - HA ILE 100 - HB2 LEU 345 lone 2 92 - 2 - HB3 SER 79 - HB2 LEU 362 lone 1 60 - 2 - HB3 SER 79 - HB2 LEU 62 lone 1 60 - 2 - Peak 1877 from c13no.peaks (8.13, 1.31, 42.19 ppm; 3.89 A): 3 out of 10 assignments used, quality = 0.99: H LEU 62 + HB3 LEU 62 OK 96 96 - 100 - 3.8=100 H LEU 62 + HB3 LEU 362 OK 74 96 - 78 - 889/3.1=11, 885=11, 4.4/770=9, 883/1.8=9...(31) H GLN 64 + HB3 LEU 62 OK 45 100 - 45 - 7.8=12, 911/5.8=7, 180/4.6=7, 2313/3.1=4...(13) H GLN 64 - HB3 LEU 362 OK 42 100 - 42 - 4.6/901=6, 180/4.6=6, 911/5.7=5, 2313/3.1=4...(19) H LEU 93 - HB3 LEU 362 OK 27 100 - 27 - 1173/3.1=5, 2300/3.0=3, 2304/3.1=3, 2294/2.9=2...(9) H LEU 93 - HB3 LEU 62 OK 26 100 - 26 - 1173/3.1=5, 2300/3.0=3, 2304/3.1=2, 2294/3.0=2...(7) H LEU 45 - HB3 LEU 362 OK 23 81 - 29 - 685/1.8=3, 2.9/2287=3, 687/3.0=3, 4.0/2286=2...(10) H LEU 45 - HB3 LEU 62 OK 23 81 - 29 - 685/1.8=3, 2.9/2287=3, 687/3.0=3, 4.0/2286=2...(9) HE1 HIS 51 - HB3 LEU 362 lone 1 68 - 2 - HE1 HIS 51 - HB3 LEU 62 lone 1 68 - 2 - Peak 1878 from c13no.peaks (7.74, 1.75, 42.19 ppm; 4.10 A): 2 out of 20 assignments used, quality = 0.94: H ALA 63 + HB2 LEU 62 OK 84 97 - 86 - 4.6=69, 901/1.8=15, 905/3.1=12, 900/5.8=10...(11) H ALA 63 + HB2 LEU 362 OK 64 97 - 66 - 901/1.8=12, 899=10, 905/3.1=10, 176/4.0=9...(19) H GLU 90 - HB2 LEU 362 OK 29 98 - 29 - 2296/1.8=4, 2311/3.1=3, 3.0/1875=3, 2292/2.9=2...(12) H GLU 90 - HB2 LEU 62 OK 28 98 - 29 - 2296/1.8=4, 2311/3.1=3, 3.0/1875=3, 2292/3.0=2...(12) H ALA 117 - HB2 LEU 362 OK 24 78 - 30 - 1299/3.1=7, 1295/3.0=5, 2296/1.8=4, 2311/3.1=3...(9) H ALA 117 - HB2 LEU 62 OK 23 78 - 29 - 1299/3.1=7, 1295/3.0=4, 2296/1.8=3, 2311/3.1=3...(10) H ALA 63 - HB2 LEU 345 OK 23 97 - 23 - 899=3, 4.8/151=3, 4.6/883=2, 4.6/2286=2...(11) H ALA 63 - HB2 LEU 45 OK 22 97 - 23 - 899=3, 4.8/151=3, 4.6/883=2, 4.6/2286=2...(10) H GLU 90 - HB2 LEU 345 OK 15 98 - 16 - ~1868=2, 3.0/1875=2, 4.6/3170=2, 4.6/368=1 H GLU 90 - HB2 LEU 45 OK 15 98 - 15 - 3.0/1875=2, ~1868=2, 4.6/3170=2, 4.6/368=1 H HIS 51 - HB2 LEU 362 lone 4 95 - 5 - H HIS 51 - HB2 LEU 62 lone 4 95 - 4 - H ALA 117 - HB2 LEU 45 lone 4 78 - 5 - H ALA 117 - HB2 LEU 345 lone 4 78 - 5 - H HIS 51 - HB2 LEU 345 lone 3 94 - 4 - H HIS 51 - HB2 LEU 45 lone 3 94 - 3 - H THR 56 - HB2 LEU 62 lone 3 78 - 4 - 176/3.8=2 H THR 56 - HB2 LEU 362 lone 3 78 - 4 - 176/4.0=1 H THR 56 - HB2 LEU 45 lone 1 78 - 1 - H THR 56 - HB2 LEU 345 lone 1 78 - 1 - Peak 1879 from c13no.peaks (3.49, 1.57, 42.42 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.95: HA VAL 119 + HB3 LEU 422 OK 78 99 - 79 - 1882/1.8=21, 4006/3.1=21, 4002/3.0=18, 616/4.0=16...(19) HA VAL 119 + HB3 LEU 122 OK 78 99 - 79 - 4006/3.1=21, 1882/1.8=21, 4002/3.0=18, 616/4.0=16...(19) Peak 1881 from c13no.peaks (7.82, 1.57, 42.42 ppm; 4.48 A): 2 out of 6 assignments used, quality = 0.97: H ARG 123 + HB3 LEU 122 OK 89 92 - 97 - 4.6=91, 1884/1.8=13, 593/4.0=12, 3985/3.0=12...(26) H ARG 123 + HB3 LEU 422 OK 73 92 - 80 - 3.6/4001=12, 1884/1.8=11, 593/4.0=11, 4.6/3999=10...(29) H LEU 118 - HB3 LEU 422 OK 36 93 - 39 - 6.3/1879=7, 3989/3.0=6, 1884/1.8=5, 593/4.0=4...(10) H LEU 118 - HB3 LEU 122 OK 36 93 - 39 - 6.3/1879=7, 3989/3.0=6, 1884/1.8=5, 593/4.0=4...(10) H GLU 114 - HB3 LEU 422 OK 14 97 - 14 - 3989/3.0=2, 1884/1.8=2, 3992/3.1=1, 593/4.0=1 H GLU 114 - HB3 LEU 122 OK 13 97 - 14 - 3989/3.0=2, 1884/1.8=2, 3992/3.1=1, 593/4.0=1 Peak 1882 from c13no.peaks (3.49, 1.85, 42.42 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.92: HA VAL 119 + HB2 LEU 422 OK 73 99 - 73 - 4006/3.1=20, 1879/1.8=18, 4002/3.0=17, 616/4.0=15...(19) HA VAL 119 + HB2 LEU 122 OK 72 99 - 72 - 4006/3.1=20, 1879/1.8=18, 4002/3.0=17, 616/4.0=15...(18) Peak 1884 from c13no.peaks (7.81, 1.85, 42.42 ppm; 4.49 A): 2 out of 8 assignments used, quality = 0.99: H ARG 123 + HB2 LEU 122 OK 96 98 - 98 - 4.6=91, 3985/3.0=17, 1881/1.8=13, 593/4.0=12...(25) H ARG 123 + HB2 LEU 422 OK 79 98 - 81 - 3.6/562=12, 1881/1.8=11, 4.5/1326=11, 593/4.0=11...(30) H LEU 118 - HB2 LEU 422 OK 32 83 - 39 - 6.3/1882=8, 1881/1.8=5, 3989/3.0=4, 593/4.0=4...(11) H LEU 118 - HB2 LEU 122 OK 32 83 - 39 - 6.3/1882=8, 1881/1.8=5, 3989/3.0=4, 593/4.0=4...(11) H GLU 114 - HB2 LEU 422 OK 12 90 - 13 - 1881/1.8=2, 3989/3.0=2, 4.6/1885=2, 3992/3.1=1 H GLU 114 - HB2 LEU 122 OK 11 90 - 12 - 1881/1.8=2, 3989/3.0=2, 4.6/1885=2, 3992/3.1=1 H ALA 61 - HB2 LEU 422 lone 6 73 - 7 - H ALA 61 - HB2 LEU 122 lone 5 73 - 7 - Peak 1885 from c13no.peaks (7.96, 1.85, 42.42 ppm; 5.18 A): 2 out of 12 assignments used, quality = 0.93: H GLY 121 + HB2 LEU 422 OK 75 98 - 77 - 617/4.0=15, 1319=14, 4.6/1326=13, 6.9/1882=9...(23) H GLY 121 + HB2 LEU 122 OK 74 98 - 75 - 7.1=39, 617/4.0=15, 6.9/1882=9, 7.0/4014=8...(15) H ALA 115 - HB2 LEU 422 OK 21 97 - 22 - 3996/3.1=6, 3990/3.0=6, ~4003=2, 4.6/1884=1 H ALA 115 - HB2 LEU 122 OK 20 97 - 20 - 3996/3.1=6, 3990/3.0=6, ~4003=2, 4.6/1884=1 H VAL 104 - HB2 LEU 422 OK 15 98 - 15 - 592/4.0=2, 4.3/448=2, 4.3/568=2, 726/3.1=1...(7) H VAL 104 - HB2 LEU 122 OK 14 98 - 15 - 592/4.0=2, 4.3/448=2, 4.3/568=1, 726/3.1=1...(6) H ARG 70 - HB2 LEU 422 lone 5 100 - 5 - H ARG 70 - HB2 LEU 122 lone 5 100 - 5 - H GLU 41 - HB2 LEU 422 lone 4 99 - 3 - H GLU 41 - HB2 LEU 122 lone 3 99 - 3 - H GLY 128 - HB2 LEU 422 lone 3 89 - 4 - 3996/3.1=1, 3990/3.0=1 H GLY 128 - HB2 LEU 122 lone 3 89 - 4 - 3990/3.0=1, 3996/3.1=1 Peak 1886 from c13no.peaks (4.19, 1.33, 42.58 ppm; 4.51 A): 6 out of 32 assignments used, quality = 0.86: HA LEU 86 + HB3 LEU 389 OK 53 100 - 54 - 1888/1.8=8, 408/4.2=8, 3046=6, 3.6/1108=5...(21) HA LEU 86 + HB3 LEU 89 OK 52 100 - 52 - 1888/1.8=8, 408/4.6=7, 3046=5, 3.0/1096=5...(21) HA LEU 118 + HB3 LEU 389 OK 11 100 - 11 - 1888/1.8=3, 408/4.2=2, 6.3/1891=1, 1152/7.9=1 HA GLU 67 + HB3 LEU 389 OK 11 73 - 15 - 1888/1.8=2, 3.0/954=2, 3.6/3188=2, 6.4/943=1...(6) HA LEU 118 + HB3 LEU 89 OK 11 100 - 11 - 1888/1.8=2, 408/4.6=2, 6.3/1891=1, 1152/7.9=1 HA GLU 67 + HB3 LEU 89 OK 11 73 - 14 - 1888/1.8=2, 3.0/954=2, 3.6/3188=2, 6.4/943=1...(6) HA ARG 103 - HB3 LEU 389 lone 6 99 - 6 - 408/4.2=1 HA ARG 103 - HB3 LEU 89 lone 6 99 - 6 - HA GLU 76 - HB3 LEU 389 lone 5 100 - 5 - 1888/1.8=1 HA GLU 76 - HB3 LEU 89 lone 5 100 - 5 - 1888/1.8=1 HA2 GLY 39 - HB3 LEU 389 lone 4 76 - 5 - 1888/1.8=1 HA2 GLY 39 - HB3 LEU 89 lone 4 76 - 5 - 1888/1.8=1 HA3 GLY 57 - HB3 LEU 389 lone 3 83 - 3 - HA3 GLY 57 - HB3 LEU 89 lone 3 83 - 3 - HA PRO 98 - HB3 LEU 389 lone 2 65 - 4 - 3438/4.0=1 HA PRO 98 - HB3 LEU 89 lone 2 65 - 3 - 3438/4.0=1 HA LEU 86 -?HB3 LEU 373 lone 2 51 - 4 - HA LEU 86 -?HB3 LEU 73 lone 2 51 - 4 - HA GLU 67 -?HB3 LEU 373 lone 1 31 - 2 - HA GLU 67 -?HB3 LEU 73 lone 1 31 - 2 - HA3 GLY 57 -?HB3 LEU 373 lone 1 36 - 1 - HA3 GLY 57 -?HB3 LEU 73 lone 1 36 - 1 - HA GLU 76 -?HB3 LEU 73 lone 0 50 - 1 - HA GLU 76 -?HB3 LEU 373 lone 0 50 - 1 - HA ARG 103 -?HB3 LEU 373 lone 0 49 - 1 - HA ARG 103 -?HB3 LEU 73 lone 0 49 - 1 - HA LEU 118 -?HB3 LEU 73 lone 0 50 - 1 - HA LEU 118 -?HB3 LEU 373 lone 0 50 - 1 - HA2 GLY 39 -?HB3 LEU 373 lone 0 32 - 1 - HA2 GLY 39 -?HB3 LEU 73 lone 0 32 - 1 - HA PRO 98 -?HB3 LEU 73 lone 0 27 - 1 - HA PRO 98 -?HB3 LEU 373 lone 0 27 - 1 - Peak 1888 from c13no.peaks (4.20, 2.27, 42.58 ppm; 4.50 A): 6 out of 16 assignments used, quality = 0.80: HA LEU 86 + HB2 LEU 389 OK 42 97 - 44 - 1886/1.8=9, 408/4.2=6, 3.6/3057=5, 3088/4.0=5...(17) HA LEU 86 + HB2 LEU 89 OK 41 97 - 42 - 1886/1.8=9, 408/4.6=5, 3.6/3057=4, 3088/4.0=4...(16) HA LEU 118 + HB2 LEU 389 OK 13 99 - 13 - 1886/1.8=2, 408/4.2=2, 6.3/1889=2, 1152/7.9=1 HA GLU 67 + HB2 LEU 389 OK 13 96 - 13 - 1886/1.8=2, ~954=2, 3.6/3189=2, ~957=1 HA LEU 118 + HB2 LEU 89 OK 12 99 - 12 - 1886/1.8=2, 6.3/1889=2, 408/4.6=2, 1152/7.9=1 HA GLU 67 + HB2 LEU 89 OK 12 96 - 13 - 1886/1.8=2, ~954=2, 3.6/3189=2, ~957=1 HA2 GLY 39 - HB2 LEU 389 lone 7 97 - 7 - HA2 GLY 39 - HB2 LEU 89 lone 7 97 - 7 - HA GLU 76 - HB2 LEU 389 lone 6 99 - 6 - HA GLU 76 - HB2 LEU 89 lone 5 99 - 5 - HA ARG 103 - HB2 LEU 389 lone 4 87 - 5 - 1886/1.8=1 HA3 GLY 57 - HB2 LEU 389 lone 4 99 - 4 - HA3 GLY 57 - HB2 LEU 89 lone 4 99 - 4 - HA ARG 103 - HB2 LEU 89 lone 4 87 - 4 - 1886/1.8=1 HA GLU 60 - HB2 LEU 389 lone 4 76 - 5 - HA GLU 60 - HB2 LEU 89 lone 4 76 - 5 - Peak 1889 from c13no.peaks (7.76, 2.27, 42.58 ppm; 4.68 A): 2 out of 10 assignments used, quality = 0.96: H GLU 90 + HB2 LEU 89 OK 90 90 - 100 - 4.6=100 H GLU 90 + HB2 LEU 389 OK 61 90 - 68 - 1145/3.0=12, 1144=9, 1891/1.8=9, 4.8/369=7...(18) H ALA 117 - HB2 LEU 389 OK 33 100 - 33 - 1298/5.5=5, 1891/1.8=4, 533/4.0=3, 3186/3.0=3...(14) H ALA 117 - HB2 LEU 89 OK 31 100 - 31 - 1298/5.7=4, 1891/1.8=4, 533/4.0=3, 3186/3.0=3...(14) H GLY 94 - HB2 LEU 389 OK 17 96 - 18 - 3186/3.0=2, 1891/1.8=2, 3206/5.7=2, 3208/6.0=2...(7) H GLY 94 - HB2 LEU 89 OK 15 96 - 16 - 3186/3.0=2, 1891/1.8=2, 3208/6.0=2, 3206/5.7=2...(6) H ALA 61 - HB2 LEU 389 lone 5 68 - 7 - H ALA 61 - HB2 LEU 89 lone 5 68 - 7 - H VAL 77 - HB2 LEU 389 lone 4 87 - 5 - H VAL 77 - HB2 LEU 89 lone 4 87 - 5 - Peak 1891 from c13no.peaks (7.76, 1.33, 42.58 ppm; 4.61 A): 2 out of 20 assignments used, quality = 0.99: H GLU 90 + HB3 LEU 89 OK 97 97 - 99 - 4.6=98, 1145/3.0=14, 1144/1.8=13, 1143/5.7=11...(13) H GLU 90 + HB3 LEU 389 OK 68 97 - 70 - 1145/3.0=13, 1144/1.8=10, 1146=9, 404/4.0=7...(20) H ALA 117 - HB3 LEU 389 OK 29 100 - 29 - 1889/1.8=5, 1298/5.5=5, 533/4.0=3, 3186/3.0=3...(11) H ALA 117 - HB3 LEU 89 OK 27 100 - 27 - 1889/1.8=4, 1298/5.7=4, 533/4.0=3, 3186/3.0=3...(10) H GLY 94 - HB3 LEU 389 OK 17 87 - 19 - 1889/1.8=2, 3186/3.0=2, 7.5/1168=2, 3206/5.7=2...(8) H GLY 94 - HB3 LEU 89 OK 15 87 - 18 - 1889/1.8=2, 3186/3.0=2, 7.5/1168=2, 3208/6.0=2...(7) H ALA 63 - HB3 LEU 389 poor 9 60 - 15 - 4.6/885=2, 3.6/2287=2, 4.6/3170=1, 901=1...(6) H ALA 63 - HB3 LEU 89 poor 9 60 - 14 - 4.6/885=1, 3.6/2287=1, 4.6/3170=1, 901=1...(6) H VAL 77 - HB3 LEU 389 lone 3 73 - 5 - H VAL 77 - HB3 LEU 89 lone 3 73 - 4 - H ALA 63 -?HB3 LEU 373 poor 3 24 - 11 - 901=1, 4.6/885=1, 3.6/2287=1, 6.0/1600=1 H ALA 63 -?HB3 LEU 73 lone 2 24 - 10 - 901=1, 4.6/885=1, 3.6/2287=1, 6.0/1600=1 H GLU 90 -?HB3 LEU 373 lone 2 47 - 4 - H GLU 90 -?HB3 LEU 73 lone 2 47 - 4 - H ALA 117 -?HB3 LEU 73 lone 1 51 - 2 - H ALA 117 -?HB3 LEU 373 lone 1 51 - 2 - H GLY 94 -?HB3 LEU 373 lone 1 39 - 2 - H GLY 94 -?HB3 LEU 73 lone 1 39 - 2 - H VAL 77 -?HB3 LEU 73 lone 0 31 - 1 - H VAL 77 -?HB3 LEU 373 lone 0 31 - 1 - Peak 1893 from c13no.peaks (0.97, 0.97, 42.84 ppm; diagonal): 0 out of 0 assignments used, low 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): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 73 +?HB3 LEU 73 OK 75 100 - 75 - 3.1/1911=18, 2.1/1896=18, 2.1/1895=17, 4.7/1906=12...(24) QD2 LEU 73 +?HB3 LEU 373 OK 75 100 - 75 - 2.1/1896=18, 3.1/1911=18, 2.1/1895=17, 4.7/1906=12...(24) Peak 1895 from c13no.peaks (0.28, 0.97, 42.84 ppm; 3.99 A): 2 out of 6 assignments used, quality = 0.92: QD1 LEU 73 +?HB3 LEU 373 OK 72 99 - 73 - 2.1/1894=22, 2.1/1896=17, 3.1/1911=17, 4.7/1906=11...(17) QD1 LEU 73 +?HB3 LEU 73 OK 72 99 - 73 - 2.1/1894=22, 2.1/1896=17, 3.1/1911=17, 4.7/1906=11...(17) QD2 LEU 62 -?HB3 LEU 373 OK 16 97 - 16 - 1777/1894=1 QD2 LEU 62 -?HB3 LEU 73 OK 16 97 - 16 - 1777/1894=1 HB3 ARG 44 -?HB3 LEU 373 OK 12 83 - 15 - 5.8/1633=2, 6.1/1582=1 HB3 ARG 44 -?HB3 LEU 73 OK 12 83 - 15 - 5.8/1633=2, 6.1/1582=1 Peak 1896 from c13no.peaks (0.79, 0.97, 42.84 ppm; 4.01 A): 2 out of 8 assignments used, quality = 0.87: HG LEU 73 +?HB3 LEU 373 OK 64 100 - 64 - 2.1/1894=22, 3.0/1911=18, 2.1/1895=17, 5.3/1906=10...(12) HG LEU 73 +?HB3 LEU 73 OK 64 100 - 64 - 2.1/1894=22, 3.0/1911=18, 2.1/1895=17, 5.3/1906=10...(13) QD2 LEU 93 -?HB3 LEU 73 lone 7 99 - 7 - 3276/1904=2 QD2 LEU 93 -?HB3 LEU 373 lone 7 99 - 7 - 3276/1904=2 QD1 LEU 45 -?HB3 LEU 373 poor 7 63 - 11 - 2.1/1933=2, 5.0/668=2, 7.4/1633=1, 3.1/1897=1 QD1 LEU 45 -?HB3 LEU 73 poor 7 63 - 11 - 2.1/1933=2, 5.0/668=2, 7.4/1633=1, 3.1/1897=1 QD1 LEU 89 -?HB3 LEU 373 lone 6 73 - 8 - 2.1/1933=2, 8.4/1933=1, 4.8/1148=1 QD1 LEU 89 -?HB3 LEU 73 lone 6 73 - 8 - 2.1/1933=2, 8.4/1933=1, 4.8/1148=1 Peak 1897 from c13no.peaks (1.77, 0.97, 42.84 ppm; 4.70 A): 7 out of 32 assignments used, quality = 0.95: QE MET 83 +?HB3 LEU 373 OK 38 100 - 39 - 3.3/2961=7, 6.2/1075=6, 4.2/2960=6, 2937/1894=5...(10) QE MET 83 +?HB3 LEU 73 OK 38 100 - 39 - 3.3/2961=7, 6.2/1075=6, 4.2/2960=6, 2937/1894=5...(10) QB LEU 84 +?HB3 LEU 373 OK 37 95 - 40 - 2.3/1933=7, 5.9/1075=7, 2938/1894=5, 6.0/2960=4...(11) QB LEU 84 +?HB3 LEU 73 OK 37 95 - 40 - 2.3/1933=7, 5.9/1075=7, 2938/1894=5, 6.0/2960=4...(11) HB3 ARG 74 +?HB3 LEU 373 OK 30 60 - 50 - 7.0/1894=12, 5.9/1899=9, 7.2/1906=9, 7.5/1911=9...(8) HB3 ARG 74 +?HB3 LEU 73 OK 30 60 - 50 - 7.0/1894=12, 5.9/1899=9, 7.2/1906=9, 7.5/1911=9...(8) HG2 ARG 70 +?HB3 LEU 73 OK 28 73 - 39 - 3.8/1904=15, 5.0/278=7, 3.0/1899=6, 6.4/1898=5...(8) HG2 ARG 70 -?HB3 LEU 373 OK 28 73 - 38 - 3.8/1904=15, 5.0/278=7, 3.0/1899=6, 6.4/1898=5...(9) HB2 LEU 86 -?HB3 LEU 373 OK 23 100 - 23 - 3.2/1097=4, 6.6/1933=4, 4.1/1106=3, 5.4/349=2...(6) HB2 LEU 86 -?HB3 LEU 73 OK 23 100 - 23 - 3.2/1097=4, 6.6/1933=4, 4.1/1106=3, 5.4/349=2...(6) HB2 LEU 45 -?HB3 LEU 373 OK 15 95 - 16 - 4.6/668=3, 3.1/1933=3, 3.1/1896=2, 7.6/1633=2...(6) HB2 LEU 45 -?HB3 LEU 73 OK 15 95 - 16 - 4.6/668=3, 3.1/1933=2, 3.1/1896=2, 7.6/1633=2 HB2 LEU 62 -?HB3 LEU 373 poor 10 90 - 11 - 3.1/1895=4, 5.8/1599=1 HB2 LEU 62 -?HB3 LEU 73 poor 10 90 - 11 - 3.1/1895=4, 5.8/1599=1 HB2 ARG 108 -?HB3 LEU 73 lone 9 100 - 9 - 4.8/1904=2, 3.9/1906=2 HB2 ARG 108 -?HB3 LEU 373 lone 9 100 - 9 - 4.8/1904=2, 3.9/1906=2 QB ARG 48 -?HB3 LEU 373 lone 8 93 - 9 - 6.2/679=2, 5.8/305=1 QB ARG 48 -?HB3 LEU 73 lone 8 93 - 9 - 6.2/679=1, 5.8/305=1 HG3 PRO 109 -?HB3 LEU 73 lone 7 83 - 8 - 2.3/1904=3, 6.7/1906=1 HG3 PRO 109 -?HB3 LEU 373 lone 7 83 - 8 - 2.3/1904=3, 6.7/1906=1 HG3 ARG 123 -?HB3 LEU 73 lone 4 90 - 4 - 2.5/4025=1, 5.2/1906=1 HG3 ARG 123 -?HB3 LEU 373 lone 4 90 - 4 - 2.5/4025=1, 5.2/1906=1 HB3 GLU 53 -?HB3 LEU 73 lone 4 78 - 5 - 6.6/250=2 HB3 GLU 53 -?HB3 LEU 373 lone 4 78 - 5 - 6.6/250=2 HG2 ARG 78 -?HB3 LEU 73 lone 3 100 - 3 - HG2 ARG 78 -?HB3 LEU 373 lone 3 100 - 3 - HB3 GLU 41 -?HB3 LEU 73 lone 2 65 - 4 - 7.9/1633=2 HB3 GLU 41 -?HB3 LEU 373 lone 2 65 - 4 - 7.9/1633=2 HG3 ARG 103 -?HB3 LEU 73 lone 2 71 - 3 - HG3 ARG 103 -?HB3 LEU 373 lone 2 71 - 3 - QD LYS 80 -?HB3 LEU 73 lone 2 65 - 2 - QD LYS 80 -?HB3 LEU 373 lone 2 65 - 2 - Peak 1898 from c13no.peaks (2.16, 0.97, 42.84 ppm; 5.05 A): 4 out of 14 assignments used, quality = 0.94: QB GLN 71 +?HB3 LEU 73 OK 59 87 - 68 - 5.2/1904=14, 7.4/1894=13, 6.3/1906=12, 3.3/278=10...(16) QB GLN 71 +?HB3 LEU 373 OK 58 87 - 67 - 5.2/1904=14, 7.4/1894=13, 6.3/1906=12, 7.4/1895=9...(16) HG3 MET 83 +?HB3 LEU 373 OK 41 98 - 42 - 4.9/1075=9, 1.8/2961=8, 3.0/2960=7, 2956/1894=5...(13) HG3 MET 83 +?HB3 LEU 73 OK 41 98 - 42 - 4.9/1075=9, 1.8/2961=8, 3.0/2960=7, 2956/1894=5...(13) HB2 LEU 68 -?HB3 LEU 373 OK 29 100 - 29 - 201=4, 3.0/196=4, 1.8/2489=4, 4.0/970=3...(12) HB2 LEU 68 -?HB3 LEU 73 OK 27 100 - 27 - 3.0/196=4, 201=3, 1.8/2489=3, 4.0/970=3...(11) HB3 GLN 64 -?HB3 LEU 373 OK 15 87 - 18 - 4.6/935=3, 7.1/1933=3, 6.0/166=2, 7.1/2372=2...(7) HB3 GLN 64 -?HB3 LEU 73 OK 15 87 - 17 - 4.6/935=3, 7.1/1933=3, 6.0/166=2, 7.1/2372=1...(7) QG GLU 53 -?HB3 LEU 73 lone 7 99 - 7 - 7.1/250=2 QG GLU 53 -?HB3 LEU 373 lone 7 99 - 7 - 7.1/250=2 QG GLU 90 -?HB3 LEU 373 lone 5 85 - 6 - 4.4/1148=2, 6.7/1933=1, 6.7/1896=1 QG GLU 90 -?HB3 LEU 73 lone 5 85 - 6 - 4.4/1148=2, 6.7/1933=1, 6.7/1896=1 HG2 PRO 98 -?HB3 LEU 73 lone 1 60 - 2 - HG2 PRO 98 -?HB3 LEU 373 lone 1 60 - 2 - Peak 1899 from c13no.peaks (3.23, 0.97, 42.84 ppm; 4.42 A): 3 out of 12 assignments used, quality = 0.95: HA LEU 73 +?HB3 LEU 373 OK 74 99 - 75 - 4.0/1894=20, 3.0/1911=19, 3.0/1906=17, 4.3/1896=15...(18) HA LEU 73 +?HB3 LEU 73 OK 74 99 - 75 - 4.0/1894=20, 3.0/1911=19, 3.0/1906=17, 4.3/1896=15...(18) HD2 ARG 70 +?HB3 LEU 73 OK 32 100 - 32 - 5.2/1904=11, 6.6/278=5, 7.6/1898=3, 3.0/1897=3...(7) HD2 ARG 70 -?HB3 LEU 373 OK 32 100 - 32 - 5.2/1904=11, 6.6/278=4, 7.6/1898=3, 3.0/1897=3...(7) QD ARG 46 -?HB3 LEU 373 lone 6 68 - 9 - 5.2/668=2, 5.5/679=2 QD ARG 46 -?HB3 LEU 73 lone 6 68 - 9 - 5.2/668=2, 5.5/679=2 HD3 PRO 97 -?HB3 LEU 73 lone 6 99 - 6 - HD3 PRO 97 -?HB3 LEU 373 lone 6 99 - 6 - QD ARG 124 -?HB3 LEU 73 lone 4 99 - 3 - 5.3/1906=1 QD ARG 124 -?HB3 LEU 373 lone 4 99 - 3 - 5.3/1906=1 QD ARG 103 -?HB3 LEU 73 lone 3 90 - 4 - QD ARG 103 -?HB3 LEU 373 lone 3 90 - 4 - Peak 1900 from c13no.peaks (0.97, 1.26, 42.84 ppm; 3.72 A): 4 out of 14 assignments used, quality = 0.96: ?HB3 LEU 73 + HB2 LEU 373 OK 70 100 - 70 - 1911=20, 1894/3.1=18, 1896/3.0=15, 1895/3.1=14...(16) ?HB3 LEU 73 + HB2 LEU 73 OK 70 100 - 70 - 1911=20, 1894/3.1=18, 1896/3.0=15, 1895/3.1=14...(17) HG LEU 65 + HB2 LEU 373 OK 34 98 - 34 - 2375/3.1=4, 2.1/1901=4, ~2361=2, ~2374=2...(16) HG LEU 65 + HB2 LEU 73 OK 33 98 - 34 - 2375/3.1=4, 2.1/1901=4, ~2361=2, ~1933=2...(16) QD2 LEU 68 - HB2 LEU 373 OK 19 100 - 19 - 2483/3.0=2, 753/4.0=2, 8.2/1905=2, ~200=1...(9) QD2 LEU 68 - HB2 LEU 73 OK 18 100 - 18 - 2483/3.0=2, 753/3.8=2, 8.2/1905=2, ~200=1...(8) QG2 VAL 119 - HB2 LEU 373 OK 17 92 - 19 - ~3950=3, 1754/1.8=2, 1919/3.1=1, ~3951=1 QG2 VAL 119 - HB2 LEU 73 OK 17 92 - 18 - ~3950=3, 1754/1.8=2, 1919/3.1=1, ~3951=1 QG2 VAL 119 -?HB3 LEU 373 lone 3 80 - 3 - QG2 VAL 119 -?HB3 LEU 73 lone 3 80 - 3 - QD2 LEU 68 -?HB3 LEU 373 lone 2 92 - 2 - QD2 LEU 68 -?HB3 LEU 73 lone 2 92 - 2 - HG LEU 65 -?HB3 LEU 73 lone 2 88 - 2 - HG LEU 65 -?HB3 LEU 373 lone 2 88 - 2 - Peak 1901 from c13no.peaks (0.77, 1.26, 42.84 ppm; 3.91 A): 2 out of 14 assignments used, quality = 0.95: HG LEU 73 + HB2 LEU 73 OK 81 81 - 100 - 3.0=100 HG LEU 73 + HB2 LEU 373 OK 75 81 - 93 - 2.1/243=14, 3.0/1911=12, 1909/3.1=12, 2.1/1920=11...(41) QD1 LEU 65 - HB2 LEU 373 OK 32 89 - 36 - 2361/3.1=4, 2.1/1900=4, ~2375=3, 2362/1.8=3...(14) QD1 LEU 65 - HB2 LEU 73 OK 32 89 - 35 - 2361/3.1=4, 2.1/1900=4, ~2375=3, 2362/1.8=3...(14) ?HB3 LEU 73 - HB2 LEU 73 OK 16 97 - 16 - 1003/4.6=2, 1918/3.1=2, 754/3.8=2, 236/3.0=1 ?HB3 LEU 73 - HB2 LEU 373 OK 15 97 - 16 - 1003/4.6=3, 1918/3.1=2, 754/4.0=2, 236/3.0=1 QD2 LEU 93 - HB2 LEU 373 poor 9 65 - 14 - ~3265=2, ~3258=2, 236/3.0=1, ~3251=1 QD2 LEU 93 - HB2 LEU 73 poor 9 65 - 13 - ~3265=2, ~3258=1, 236/3.0=1 HG LEU 73 -?HB3 LEU 373 lone 6 69 - 8 - 2.1/243=2, 2.1/1920=1, 1910=1 HG LEU 73 -?HB3 LEU 73 lone 5 69 - 8 - 2.1/243=2, 2.1/1920=1, 1910=1 QD1 LEU 65 -?HB3 LEU 373 lone 2 77 - 2 - QD1 LEU 65 -?HB3 LEU 73 lone 2 77 - 2 - QD2 LEU 93 -?HB3 LEU 73 lone 1 55 - 2 - QD2 LEU 93 -?HB3 LEU 373 lone 1 55 - 2 - Peak 1902 from c13no.peaks (1.77, 1.26, 42.84 ppm; 4.66 A): 6 out of 66 assignments used, quality = 1.00: QB LEU 84 + HB2 LEU 373 OK 69 95 - 73 - 2938/3.1=17, ~3067=12, 2939/3.1=9, ~2997=9...(25) QB LEU 84 + HB2 LEU 73 OK 67 95 - 71 - 2938/3.1=17, ~3067=12, 2939/3.1=9, ~2997=8...(23) QE MET 83 + HB2 LEU 373 OK 64 100 - 64 - 2937/3.1=20, 1635/3.1=14, ~2956=8, ~2949=7...(19) HB2 LEU 86 + HB2 LEU 73 OK 63 100 - 63 - ~3065=13, ~3068=10, ~2650=9, ~1101=9...(16) HB2 LEU 86 + HB2 LEU 373 OK 63 100 - 63 - ~3065=12, ~3068=10, ~2650=9, ~1101=8...(17) QE MET 83 + HB2 LEU 73 OK 62 100 - 62 - 2937/3.1=19, 1635/3.1=14, ~2956=7, ~2949=7...(19) HB2 LEU 62 - HB2 LEU 373 OK 44 90 - 48 - ~1781=10, 3.1/242=5, ~2284=4, 152/3.1=3...(23) HB2 LEU 62 - HB2 LEU 73 OK 43 90 - 47 - ~1781=9, 3.1/242=4, ~2284=4, 152/3.1=3...(23) HG2 ARG 70 - HB2 LEU 373 OK 32 73 - 43 - 3.8/1905=8, 2608/4.6=8, 2586/3.0=4, ~2588=3...(16) HG2 ARG 70 - HB2 LEU 73 OK 31 73 - 43 - 3.8/1905=8, 2608/4.6=7, 2586/3.0=4, ~2588=3...(17) HB3 ARG 74 - HB2 LEU 73 OK 30 60 - 50 - 7.5=24, 4.0/998=11, 4.5/2679=7, 7.2/752=5...(11) HB3 ARG 74 - HB2 LEU 373 OK 30 60 - 50 - 4.0/998=9, 4.5/2679=8, 7.0/243=6, 5.9/235=6...(19) HG3 PRO 109 - HB2 LEU 373 OK 22 83 - 26 - 2.3/1905=4, ~1924=3, ~1784=2, 3681/1.8=1...(13) HG3 PRO 109 - HB2 LEU 73 OK 21 83 - 25 - 2.3/1905=4, ~1924=2, ~1784=2, ~1904=1...(13) HB2 ARG 108 - HB2 LEU 373 OK 21 100 - 21 - 3659/4.6=5, 3.9/1907=3, 4.8/1905=3, 3646/1.8=1...(6) HB2 ARG 108 - HB2 LEU 73 OK 20 100 - 20 - 3659/4.6=5, 3.9/1907=3, 4.8/1905=3, 3646/1.8=1...(6) HB2 LEU 45 - HB2 LEU 373 OK 16 95 - 16 - ~1933=1, 1897/1.8=1, 152/3.1=1, ~1923=1 HB2 LEU 45 - HB2 LEU 73 OK 15 95 - 16 - ~1933=1, 1897/1.8=1, 152/3.1=1, ~1896=1 QD LYS 80 - HB2 LEU 373 OK 12 65 - 19 - 2852/1.8=3, ~2885=3, ~2865=3, ~2875=3...(8) QD LYS 80 - HB2 LEU 73 OK 12 65 - 18 - ~2885=3, 2852/1.8=3, ~2865=3, ~2875=3...(8) HB3 GLU 53 - HB2 LEU 73 poor 10 78 - 12 - 2081/1.8=2, ~2082=1, ~2582=1, ~2078=1 HB3 GLU 53 - HB2 LEU 373 poor 10 78 - 12 - 2081/1.8=2, ~2078=1, ~2082=1, ~2582=1 QB ARG 48 - HB2 LEU 373 lone 9 93 - 10 - ~1855=1, ~1790=1, 1991/4.6=1, ~1929=1 QB ARG 48 - HB2 LEU 73 lone 9 93 - 9 - ~1855=1, ~1790=1, 1991/4.6=1 HG3 ARG 103 - HB2 LEU 373 poor 8 71 - 11 - ~449=1, 3550/3.0=1 HG3 ARG 103 - HB2 LEU 73 poor 8 71 - 11 - ~449=1, 3550/3.0=1 HG3 ARG 123 - HB2 LEU 373 lone 7 90 - 8 - 5.2/1907=1 HG3 ARG 123 - HB2 LEU 73 lone 7 90 - 7 - 5.2/1907=1 HG2 ARG 78 - HB2 LEU 373 lone 6 100 - 6 - HG2 ARG 78 - HB2 LEU 73 lone 6 100 - 5 - HB2 LEU 62 -?HB3 LEU 373 lone 5 78 - 7 - 3.1/2271=1, 3.1/2264=1 HB2 LEU 62 -?HB3 LEU 73 lone 5 78 - 6 - 3.1/2271=1, 3.1/2264=1 HB3 GLU 53 -?HB3 LEU 73 lone 4 66 - 7 - 2.5/2078=1, 2081=1, 1.8/2082=1 HB3 GLU 53 -?HB3 LEU 373 lone 4 66 - 6 - 2.5/2078=1 HB3 ARG 74 -?HB3 LEU 373 lone 3 50 - 7 - 4.0/998=1, 4.5/2679=1 HB3 ARG 74 -?HB3 LEU 73 lone 3 50 - 6 - 4.0/998=1, 4.5/2679=1 QE MET 83 -?HB3 LEU 373 lone 2 90 - 3 - QE MET 83 -?HB3 LEU 73 lone 2 90 - 2 - QB LEU 84 -?HB3 LEU 373 lone 2 83 - 2 - QB LEU 84 -?HB3 LEU 73 lone 2 83 - 2 - HG2 ARG 70 -?HB3 LEU 73 lone 2 62 - 3 - HG2 ARG 70 -?HB3 LEU 373 lone 2 62 - 3 - HB3 GLU 41 - HB2 LEU 373 lone 1 65 - 2 - HB3 GLU 41 - HB2 LEU 73 lone 1 65 - 2 - HB2 ARG 108 -?HB3 LEU 373 lone 1 90 - 1 - HB2 ARG 108 -?HB3 LEU 73 lone 1 90 - 1 - HB2 LEU 45 -?HB3 LEU 73 lone 1 83 - 1 - HB2 LEU 45 -?HB3 LEU 373 lone 1 83 - 1 - HB2 LEU 86 -?HB3 LEU 373 lone 1 91 - 1 - HB2 LEU 86 -?HB3 LEU 73 lone 1 91 - 1 - HG3 PRO 109 -?HB3 LEU 373 lone 1 71 - 1 - HG3 PRO 109 -?HB3 LEU 73 lone 1 71 - 1 - QB ARG 48 -?HB3 LEU 73 lone 1 82 - 1 - QB ARG 48 -?HB3 LEU 373 lone 1 82 - 1 - HG2 ARG 78 -?HB3 LEU 73 lone 1 92 - 1 - HG2 ARG 78 -?HB3 LEU 373 lone 1 92 - 1 - HG3 ARG 123 -?HB3 LEU 373 lone 1 78 - 1 - HG3 ARG 123 -?HB3 LEU 73 lone 1 78 - 1 - HG3 ARG 103 -?HB3 LEU 373 lone 0 59 - 1 - HG3 ARG 103 -?HB3 LEU 73 lone 0 59 - 1 - QD LYS 80 -?HB3 LEU 373 lone 0 55 - 1 - QD LYS 80 -?HB3 LEU 73 lone 0 55 - 1 - HB3 GLU 41 -?HB3 LEU 373 lone 0 55 - 1 - HB3 GLU 41 -?HB3 LEU 73 lone 0 55 - 1 - ?HB3 LEU 73 - HB2 LEU 373 lone 0 27 - 1 - ?HB3 LEU 73 - HB2 LEU 73 lone 0 27 - 1 - Peak 1903 from c13no.peaks (2.13, 1.26, 42.84 ppm; 4.82 A): 4 out of 56 assignments used, quality = 0.97: HG3 MET 83 + HB2 LEU 373 OK 69 93 - 74 - 2956/3.1=16, ~2949=11, ~2937=9, ~2964=9...(29) HG3 MET 83 + HB2 LEU 73 OK 68 93 - 73 - 2956/3.1=15, ~2949=11, ~2937=9, ~2964=9...(28) QB GLN 71 + HB2 LEU 73 OK 48 100 - 48 - 7.9=23, 6.3/752=8, 5.2/1905=7, ~278=5...(10) QB GLN 71 + HB2 LEU 373 OK 45 100 - 45 - 6.3/752=7, 5.2/1905=7, 7.4/243=6, 751/4.0=6...(14) HB3 GLN 64 - HB2 LEU 373 OK 35 100 - 35 - ~2328=13, ~2327=11, ~1913=3, 2464/1.8=3...(8) HB3 GLN 64 - HB2 LEU 73 OK 34 100 - 34 - ~2328=12, ~2327=10, ~1913=3, 2464/1.8=3...(8) QB GLN 59 - HB2 LEU 73 OK 33 68 - 48 - 2.5/2206=6, 2.5/2205=6, 4.0/850=5, 4.0/856=4...(19) QB GLU 67 - HB2 LEU 373 OK 31 93 - 34 - ~955=8, 2464/1.8=4, ~2458=4, 2482/4.6=3...(13) QB GLN 59 - HB2 LEU 373 OK 31 68 - 45 - 2.5/2206=4, 2.5/2205=4, ~2207=4, ~2208=4...(19) QB GLU 67 - HB2 LEU 73 OK 30 93 - 33 - ~955=7, 2464/1.8=4, ~2458=4, 2482/4.6=3...(13) QB GLU 114 - HB2 LEU 373 OK 25 78 - 32 - 4.0/1285=5, ~1279=4, 5.3/3842=4, 6.8/3839=3...(13) QB GLU 114 - HB2 LEU 73 OK 24 78 - 30 - 4.0/1285=5, ~1279=4, 5.3/3842=4, 6.8/3839=3...(13) HB2 GLU 60 - HB2 LEU 373 OK 22 97 - 22 - ~2233=4, 2236/1.8=3, ~2231=3, ~2229=3...(9) HB2 GLU 60 -?HB3 LEU 373 OK 22 87 - 25 - 4.0/865=4, 1.8/2233=3, 3.0/2231=3, 3.0/2229=3...(11) HB2 GLU 60 - HB2 LEU 73 OK 22 97 - 22 - ~2233=3, 2236/1.8=3, ~2231=3, ~2229=2...(9) HB2 GLU 60 -?HB3 LEU 73 OK 21 87 - 24 - 4.0/865=4, 1.8/2233=3, 3.0/2231=3, 6.4/2197=2...(10) QB GLN 59 -?HB3 LEU 373 OK 20 57 - 35 - 2.5/2197=4, 4.0/865=4, 2.5/2206=4, 2.5/2205=4...(13) QB GLN 59 -?HB3 LEU 73 OK 19 57 - 33 - 2.5/2197=4, 4.0/865=4, 2.5/2206=4, 2.5/2205=4...(13) HB2 LEU 68 - HB2 LEU 373 OK 15 65 - 23 - ~2490=3, ~2489=3, 200/1.8=3, 3.1/1900=3...(8) QB GLU 85 - HB2 LEU 73 OK 14 95 - 15 - 8.5/1076=3, 5.1/1902=2, 5.8/1902=1, 3033/1.8=1...(7) HG2 PRO 109 - HB2 LEU 373 OK 14 57 - 25 - 2.3/1905=4, ~1924=3, ~1784=3, ~1904=2...(12) HB2 LEU 68 - HB2 LEU 73 OK 14 65 - 22 - ~2490=3, 200/1.8=3, 3.1/1900=3, ~195=2...(8) QB GLU 85 - HB2 LEU 373 OK 14 95 - 15 - 8.5/1076=3, 5.1/1902=2, 5.8/1902=1, 3033/1.8=1 HG2 PRO 109 - HB2 LEU 73 OK 14 57 - 24 - 2.3/1905=4, ~1924=3, ~1784=3, ~1904=2...(12) QG GLU 53 - HB2 LEU 73 OK 11 89 - 12 - 2078/1.8=2, ~2081=1, ~2082=1, ~2582=1 QG GLU 53 - HB2 LEU 373 OK 10 89 - 12 - 2078/1.8=2, ~2081=1, ~2082=1, ~2582=1 HB2 LEU 118 - HB2 LEU 373 lone 8 92 - 8 - 6.5/1900=1 HB2 LEU 118 - HB2 LEU 73 lone 7 92 - 8 - 6.5/1900=1 QG GLU 53 -?HB3 LEU 73 lone 6 77 - 8 - 2078=1, 2.5/2081=1 QG GLU 53 -?HB3 LEU 373 lone 6 77 - 8 - 2078=2, 2.5/2081=1 QB GLU 114 -?HB3 LEU 373 lone 5 66 - 8 - 4.0/1285=1, 5.3/3842=1 QB GLU 114 -?HB3 LEU 73 lone 5 66 - 7 - QB GLN 71 -?HB3 LEU 373 lone 5 90 - 5 - QB GLN 71 -?HB3 LEU 73 lone 4 90 - 5 - HB3 GLN 64 -?HB3 LEU 373 lone 4 90 - 5 - 4.6/919=1 HB3 GLN 64 -?HB3 LEU 73 lone 4 90 - 5 - 4.6/919=1 QG GLU 90 - HB2 LEU 373 lone 3 100 - 3 - QG GLU 90 - HB2 LEU 73 lone 3 100 - 3 - HG3 PRO 40 - HB2 LEU 373 lone 2 71 - 3 - HG3 PRO 40 - HB2 LEU 73 lone 2 71 - 3 - QB GLU 67 -?HB3 LEU 373 lone 2 82 - 3 - QB GLU 67 -?HB3 LEU 73 lone 2 82 - 3 - HB2 LEU 118 -?HB3 LEU 373 lone 2 80 - 2 - HB2 LEU 118 -?HB3 LEU 73 lone 2 80 - 2 - HG3 MET 83 -?HB3 LEU 373 lone 2 82 - 2 - HG3 MET 83 -?HB3 LEU 73 lone 2 82 - 2 - QG GLU 90 -?HB3 LEU 73 lone 1 91 - 2 - QG GLU 90 -?HB3 LEU 373 lone 1 91 - 2 - QB GLU 85 -?HB3 LEU 73 lone 1 83 - 2 - QB GLU 85 -?HB3 LEU 373 lone 1 83 - 2 - HB2 LEU 68 -?HB3 LEU 373 lone 1 55 - 2 - HB2 LEU 68 -?HB3 LEU 73 lone 1 55 - 2 - HG2 PRO 109 -?HB3 LEU 73 lone 1 47 - 1 - HG2 PRO 109 -?HB3 LEU 373 lone 1 47 - 1 - HG3 PRO 40 -?HB3 LEU 73 lone 1 59 - 1 - HG3 PRO 40 -?HB3 LEU 373 lone 1 59 - 1 - Peak 1904 from c13no.peaks (3.63, 0.97, 42.84 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.71: HA ARG 70 +?HB3 LEU 73 OK 47 95 - 50 - 3.6/278=10, 5.2/1898=7, 5.2/1899=5, 2.9/991=4...(20) HA ARG 70 +?HB3 LEU 373 OK 46 95 - 49 - 3.6/278=9, 5.2/1898=7, 5.2/1899=5, 2.9/991=4...(20) HD3 PRO 109 -?HB3 LEU 73 poor 7 57 - 13 - 4.8/1906=2, 319/1906=1, 319/753=1, 1905/1911=1 HD3 PRO 109 -?HB3 LEU 373 poor 7 57 - 13 - 4.8/1906=2, 319/1906=1, 319/753=1, 1905/1911=1 Peak 1905 from c13no.peaks (3.63, 1.26, 42.84 ppm; 5.40 A): 4 out of 8 assignments used, quality = 0.91: HA ARG 70 + HB2 LEU 73 OK 60 95 - 64 - 1904/1.8=17, 2610/4.6=16, 319/3.8=9, 214/3.0=7...(19) HA ARG 70 + HB2 LEU 373 OK 59 95 - 63 - 1904/1.8=17, 2610/4.6=16, 319/4.0=9, 214/3.0=7...(19) HD3 PRO 109 + HB2 LEU 73 OK 24 57 - 41 - 314/4.6=6, 319/3.8=6, ~1924=4, ~1784=3...(18) HD3 PRO 109 + HB2 LEU 373 OK 24 57 - 41 - 314/4.6=6, 319/4.0=5, ~1924=4, ~1784=4...(17) HA ARG 70 -?HB3 LEU 73 lone 3 83 - 4 - HA ARG 70 -?HB3 LEU 373 lone 3 83 - 4 - HD3 PRO 109 -?HB3 LEU 373 lone 1 47 - 2 - HD3 PRO 109 -?HB3 LEU 73 lone 1 47 - 2 - Peak 1906 from c13no.peaks (8.00, 0.97, 42.84 ppm; 4.47 A): 2 out of 10 assignments used, quality = 0.93: H LEU 73 +?HB3 LEU 73 OK 74 99 - 75 - 4.7/1894=18, 3.8/1911=17, 753=15, 4.7/1895=13...(17) H LEU 73 +?HB3 LEU 373 OK 74 99 - 75 - 4.7/1894=18, 3.8/1911=17, 753=16, 4.7/1895=13...(17) H ARG 108 -?HB3 LEU 73 poor 9 87 - 11 - 4.8/1904=2 H ARG 108 -?HB3 LEU 373 poor 9 87 - 11 - 4.8/1904=2 H ARG 124 -?HB3 LEU 73 lone 6 100 - 6 - H ARG 124 -?HB3 LEU 373 lone 6 100 - 6 - H CYS 49 -?HB3 LEU 373 lone 3 60 - 5 - H CYS 49 -?HB3 LEU 73 lone 3 60 - 5 - H ARG 78 -?HB3 LEU 73 lone 2 63 - 3 - H ARG 78 -?HB3 LEU 373 lone 2 63 - 3 - Peak 1907 from c13no.peaks (8.00, 1.26, 42.84 ppm; 4.33 A): 2 out of 20 assignments used, quality = 1.00: H LEU 73 + HB2 LEU 73 OK 99 99 - 100 - 3.8=100 H LEU 73 + HB2 LEU 373 OK 90 99 - 91 - 106/3.1=17, 752=17, 754/3.0=15, 1906/1.8=15...(31) H ARG 108 - HB2 LEU 373 OK 29 87 - 33 - 1250/6.9=4, 499/6.1=3, 1789/3.1=3, 1928/3.1=3...(13) H ARG 108 - HB2 LEU 73 OK 28 87 - 33 - 1250/6.6=4, 1936/3.0=3, 1789/3.1=3, 1928/3.1=3...(13) H ARG 124 - HB2 LEU 373 OK 18 100 - 18 - 1854/3.0=2, 1789/3.1=2, 1928/3.1=2, 1936/3.0=2...(6) H ARG 124 - HB2 LEU 73 OK 17 100 - 17 - 1854/3.0=2, 1789/3.1=2, 1928/3.1=2, 1936/3.0=2...(6) H LEU 73 -?HB3 LEU 373 lone 8 89 - 9 - 752=1, 3.0/235=1, 4.7/243=1, 4.6/998=1 H LEU 73 -?HB3 LEU 73 lone 8 89 - 9 - 752=1, 3.0/235=1, 4.7/243=1, 4.6/998=1 H CYS 49 - HB2 LEU 373 lone 4 60 - 6 - H CYS 49 - HB2 LEU 73 lone 3 60 - 6 - H ARG 78 - HB2 LEU 373 lone 3 63 - 4 - H ARG 78 - HB2 LEU 73 lone 2 63 - 4 - H ARG 108 -?HB3 LEU 373 lone 1 75 - 2 - H ARG 108 -?HB3 LEU 73 lone 1 75 - 2 - H ARG 124 -?HB3 LEU 373 lone 1 91 - 1 - H ARG 124 -?HB3 LEU 73 lone 1 91 - 1 - H ARG 78 -?HB3 LEU 73 lone 0 52 - 1 - H ARG 78 -?HB3 LEU 373 lone 0 52 - 1 - H CYS 49 -?HB3 LEU 373 lone 0 50 - 1 - H CYS 49 -?HB3 LEU 73 lone 0 50 - 1 - 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): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + HG LEU 73 OK 100 100 - 100 - 2.1=100 QD2 LEU 73 + HG LEU 373 OK 90 100 - 90 - 1930/2.1=17, 1931=16, 2.1/1915=12, 1894/3.0=12...(34) Peak 1910 from c13no.peaks (1.26, 0.79, 27.31 ppm; 4.33 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 73 + HG LEU 73 OK 100 100 - 100 - 3.0=100 HB2 LEU 73 + HG LEU 373 OK 97 100 - 97 - 3.1/1909=17, 243/2.1=17, 1.8/1896=16, 241=15...(45) QB ALA 116 - HG LEU 373 OK 28 96 - 30 - 1618/2.1=7, 1619/3.0=4, ~977=2, 235/4.3=2...(11) QB ALA 116 - HG LEU 73 OK 27 96 - 28 - 1618/2.1=7, 1619/3.0=4, ~977=2, 235/4.3=2...(9) HG3 GLN 91 - HG LEU 373 OK 14 83 - 16 - 3215/3.0=2, 1920/2.1=2, ~3213=2, ~3218=2...(7) HG3 GLN 91 - HG LEU 73 OK 13 83 - 16 - 3215/3.0=2, 1920/2.1=2, ~3213=2, ~3218=2...(7) ?HB3 LEU 73 - HG LEU 373 lone 9 92 - 9 - 243/2.1=2, 1920/2.1=1, 241=1, 235/4.3=1 ?HB3 LEU 73 - HG LEU 73 lone 8 92 - 9 - 243/2.1=2, 1920/2.1=1, 241=1, 235/4.3=1 QG2 THR 56 - HG LEU 373 lone 6 73 - 8 - 1771/7.9=1 QG2 THR 56 - HG LEU 73 lone 6 73 - 8 - 1771/7.5=1 Peak 1911 from c13no.peaks (1.26, 0.97, 42.84 ppm; 3.80 A): 2 out of 8 assignments used, quality = 0.90: HB2 LEU 73 +?HB3 LEU 73 OK 68 100 - 68 - 3.1/1894=19, 3.0/1896=15, 3.1/1895=14, 3.8/1906=12...(16) HB2 LEU 73 +?HB3 LEU 373 OK 68 100 - 68 - 3.1/1894=19, 3.0/1896=15, 3.1/1895=14, 3.8/1906=12...(16) QB ALA 116 -?HB3 LEU 373 lone 8 96 - 8 - 1618/1895=1 QB ALA 116 -?HB3 LEU 73 lone 8 96 - 8 - 1618/1895=1 QG2 THR 56 -?HB3 LEU 373 lone 4 73 - 6 - QG2 THR 56 -?HB3 LEU 73 lone 4 73 - 6 - HG3 GLN 91 -?HB3 LEU 73 lone 4 83 - 4 - HG3 GLN 91 -?HB3 LEU 373 lone 4 83 - 4 - Peak 1912 from c13no.peaks (1.78, 0.79, 27.31 ppm; 4.08 A): 6 out of 30 assignments used, quality = 0.99: QE MET 83 + HG LEU 373 OK 54 100 - 55 - 2937/2.1=20, 1635/2.1=15, ~2956=7, ~2949=7...(12) QE MET 83 + HG LEU 73 OK 52 100 - 52 - 2937/2.1=19, 1635/2.1=14, ~2956=7, ~2949=7...(11) QB LEU 84 + HG LEU 373 OK 52 81 - 65 - 2938/2.1=14, ~3067=12, ~2997=9, ~2941=7...(17) QB LEU 84 + HG LEU 73 OK 51 81 - 64 - 2938/2.1=14, ~3067=12, ~2997=9, ~2941=7...(17) HB2 LEU 86 + HG LEU 73 OK 49 96 - 51 - ~3065=13, ~3068=10, ~1101=8, ~3066=7...(13) HB2 LEU 86 + HG LEU 373 OK 48 96 - 50 - ~3065=12, ~3068=10, ~1101=8, ~3066=7...(13) HB2 LEU 62 - HG LEU 373 OK 29 73 - 40 - ~1781=10, 3.1/1915=4, ~2284=4, ~2278=3...(15) HB2 LEU 62 - HG LEU 73 OK 29 73 - 39 - ~1781=9, 3.1/1915=4, ~2284=4, ~2278=2...(15) HB3 ARG 74 - HG LEU 373 OK 28 81 - 35 - 7.0/1909=5, 5.9/236=5, 7.2/754=4, 4.0/1003=3...(16) HB3 ARG 74 - HG LEU 73 OK 27 81 - 34 - 8.1=13, 5.9/236=5, 4.0/1003=4, 7.2/754=3...(10) HG LEU 86 - HG LEU 73 OK 22 60 - 36 - ~3068=14, ~3065=9, 3066/2.1=8, ~1782=2...(7) HG LEU 86 - HG LEU 373 OK 22 60 - 36 - ~3068=14, ~3065=9, 3066/2.1=8, ~1782=2...(7) HB2 ARG 108 - HG LEU 373 OK 14 95 - 15 - 3659/5.6=3, 3.9/1936=2 HB2 ARG 108 - HG LEU 73 OK 14 95 - 14 - 3659/5.4=3, 3.9/1936=2 HG3 PRO 109 - HG LEU 373 OK 13 63 - 20 - ~1924=2, ~1784=2, ~1905=2, 6.0/3715=2...(6) HG3 PRO 109 - HG LEU 73 OK 12 63 - 20 - ~1924=2, ~1784=2, ~1905=2, 6.0/3715=1...(6) HB2 LEU 45 - HG LEU 373 OK 10 81 - 12 - ~1923=1 HB2 LEU 45 - HG LEU 73 poor 10 81 - 12 - ~1923=1 HB3 GLU 53 - HG LEU 73 lone 7 93 - 8 - 2081/3.0=1 QB ARG 48 - HG LEU 373 lone 7 99 - 7 - ~1790=1 HB3 GLU 53 - HG LEU 373 lone 7 93 - 7 - 2081/3.0=1 QB ARG 48 - HG LEU 73 lone 7 99 - 7 - ~1790=1 HB3 ARG 124 - HG LEU 373 lone 5 78 - 6 - 4.0/1936=1 HB3 ARG 124 - HG LEU 73 lone 5 78 - 6 - 4.0/1936=1 HG3 ARG 123 - HG LEU 373 lone 4 73 - 5 - HG3 ARG 123 - HG LEU 73 lone 4 73 - 5 - HG2 ARG 78 - HG LEU 373 lone 3 99 - 3 - HG2 ARG 78 - HG LEU 73 lone 3 99 - 3 - HB3 GLU 41 - HG LEU 73 lone 1 85 - 2 - HB3 GLU 41 - HG LEU 373 lone 1 85 - 2 - Peak 1913 from c13no.peaks (2.29, 0.79, 27.31 ppm; 5.05 A): 12 out of 26 assignments used, quality = 0.89: HB2 GLN 64 + HG LEU 373 OK 29 96 - 31 - 2328/3.0=15, ~2327=9, ~2464=2, 2342/7.9=2...(7) HB2 GLN 64 + HG LEU 73 OK 29 96 - 30 - 2328/3.0=14, ~2327=9, 2342/7.5=2, ~2464=2...(7) HG2 PRO 97 + HG LEU 373 OK 19 97 - 20 - ~3376=3, ~3415=2, 3389/4.3=2, 2.3/1914=2...(8) HG2 PRO 97 + HG LEU 73 OK 19 97 - 19 - ~3376=3, ~3415=2, 3389/4.3=2, 2.3/1914=2...(8) HB VAL 119 + HG LEU 73 OK 14 71 - 19 - ~3950=8, ~1919=2, ~1900=2, ~3951=2...(6) HB VAL 119 + HG LEU 373 OK 14 71 - 19 - ~3950=8, ~1919=2, ~1900=2, ~3951=2...(6) HB VAL 88 + HG LEU 373 OK 13 63 - 21 - ~3148=7, ~3141=4, ~1923=3, ~3136=1 QB GLN 107 + HG LEU 73 OK 13 100 - 13 - 4.0/1936=3, ~3619=2, 3615/3.0=1 HB VAL 88 + HG LEU 73 OK 13 63 - 21 - ~3148=7, ~3141=4, ~1923=3, ~3136=1 HB2 LEU 89 + HG LEU 373 OK 12 60 - 20 - ~3177=3, 4.6/1147=2, ~1918=2, ~1931=1...(9) QB GLN 107 + HG LEU 373 OK 12 100 - 12 - 4.0/1936=3, ~3619=2, 3615/3.0=1 HB2 LEU 89 + HG LEU 73 OK 12 60 - 19 - ~3177=3, 4.6/1147=2, ~1918=2, ~1931=1...(8) QG GLU 125 - HG LEU 73 lone 9 98 - 9 - ~4061=5 QG GLU 125 - HG LEU 373 lone 9 98 - 9 - ~4061=5 HG3 GLU 114 - HG LEU 373 poor 8 71 - 11 - ~3879=2, 3876/3.0=1, 6.3/1680=1, ~3880=1 HG3 GLU 114 - HG LEU 73 poor 7 71 - 10 - ~3879=2, 3876/3.0=1, 6.3/1680=1, ~3880=1 HG3 GLU 76 - HG LEU 373 lone 2 97 - 3 - HG3 GLU 76 - HG LEU 73 lone 2 97 - 2 - HG2 GLU 41 - HG LEU 73 lone 2 81 - 2 - HB2 PRO 38 - HG LEU 373 lone 2 63 - 2 - HB2 PRO 38 - HG LEU 73 lone 2 63 - 2 - HB2 PRO 126 - HG LEU 73 lone 1 89 - 2 - HG2 GLU 41 - HG LEU 373 lone 1 81 - 2 - HB2 PRO 126 - HG LEU 373 lone 1 89 - 2 - HG2 PRO 40 - HG LEU 373 lone 1 63 - 2 - HG2 PRO 40 - HG LEU 73 lone 1 63 - 2 - Peak 1914 from c13no.peaks (3.23, 0.79, 27.31 ppm; 4.82 A): 2 out of 14 assignments used, quality = 1.00: HA LEU 73 + HG LEU 73 OK 100 100 - 100 - 4.3=100 HA LEU 73 + HG LEU 373 OK 97 100 - 97 - 238/2.1=24, 3.0/754=17, 4.0/1909=17, 236=16...(38) HD2 ARG 70 - HG LEU 73 OK 36 100 - 36 - 2606/5.4=8, 1899/3.0=5, 1783/2.1=4, 1922/2.1=4...(13) HD2 ARG 70 - HG LEU 373 OK 36 100 - 36 - 2606/5.6=8, 1899/3.0=5, 1783/2.1=4, 1922/2.1=4...(12) HD3 PRO 97 - HG LEU 373 OK 22 100 - 21 - 3376/3.0=4, 2.3/1913=3, ~3415=2, 5.3/3318=2...(7) HD3 PRO 97 - HG LEU 73 OK 21 100 - 21 - 3376/3.0=4, 2.3/1913=3, ~3415=2, 5.3/3318=2...(7) HB2 PHE 50 - HG LEU 373 OK 13 63 - 21 - ~279=4, ~2009=4, 2013/3.0=4, 239/3.0=1...(7) HB2 PHE 50 - HG LEU 73 OK 13 63 - 20 - ~279=4, ~2009=4, 2013/3.0=4, 239/3.0=1...(7) QD ARG 103 - HG LEU 373 OK 10 95 - 11 - 1783/2.1=1, 3561/5.3=1, ~3066=1 QD ARG 103 - HG LEU 73 OK 10 95 - 11 - 1783/2.1=1, 3561/5.3=1, ~3066=1 QD ARG 124 - HG LEU 373 lone 7 97 - 7 - 5.3/1936=1 QD ARG 124 - HG LEU 73 lone 7 97 - 7 - 5.3/1936=1 QD ARG 46 - HG LEU 373 lone 4 76 - 5 - QD ARG 46 - HG LEU 73 lone 4 76 - 5 - Peak 1915 from c13no.peaks (0.28, 0.79, 27.31 ppm; 3.05 A): 2 out of 8 assignments used, quality = 1.00: QD1 LEU 73 + HG LEU 73 OK 100 100 - 100 - 2.1=100 QD1 LEU 73 + HG LEU 373 OK 75 100 - 75 - 1930/2.1=14, 2.1/1909=11, ~1930=7, ~1909=6...(31) QD2 LEU 62 - HG LEU 373 OK 28 100 - 28 - 1777/2.1=4, 2261=3, ~1781=3, 242/3.0=2...(9) QD2 LEU 62 - HG LEU 73 OK 28 100 - 28 - 1777/2.1=4, 2261=3, ~1781=3, 242/3.0=2...(9) HB3 ARG 44 - HG LEU 73 lone 9 93 - 9 - 1777/2.1=2, 1895/3.0=1 HB3 ARG 44 - HG LEU 373 lone 9 93 - 9 - 1777/2.1=2, 1895/3.0=1 ?HB3 LEU 73 - HG LEU 373 lone 0 39 - 0 - ?HB3 LEU 73 - HG LEU 73 lone 0 39 - 0 - 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): 6 out of 12 assignments used, quality = 0.92: QD1 LEU 87 + QD1 LEU 373 OK 41 93 - 44 - 3115=10, 3133/2.1=7, 2.1/3110=7, ~3134=5...(12) QD1 LEU 87 + QD1 LEU 73 OK 41 93 - 44 - 3115=10, 3133/2.1=7, 2.1/3110=7, ~3134=5...(11) QD1 LEU 84 + QD1 LEU 373 OK 39 93 - 42 - 2997=12, 3067/2.1=8, 2.1/2993=4, ~2938=4...(11) QD1 LEU 84 + QD1 LEU 73 OK 38 93 - 41 - 2997=12, 3067/2.1=8, 2.1/2993=4, ~2938=4...(10) QD1 LEU 65 + QD1 LEU 373 OK 23 100 - 23 - 2361=3, 2.1/2374=2, 2.1/1919=2, 1932/2.1=1...(7) QD1 LEU 65 + QD1 LEU 73 OK 23 100 - 23 - 2361=3, 2.1/2374=2, 2.1/1919=2, 1932/2.1=1...(7) QD2 LEU 89 - QD1 LEU 373 OK 12 90 - 13 - 8.4/3115=2, 8.4/3110=2 QD2 LEU 89 - QD1 LEU 73 OK 12 90 - 13 - 8.4/3115=2, 8.4/3110=2 ?HB3 LEU 73 - QD1 LEU 373 OK 12 96 - 12 - 1932/2.1=1 ?HB3 LEU 73 - QD1 LEU 73 OK 11 96 - 12 - QD2 LEU 45 - QD1 LEU 373 lone 5 73 - 6 - QD2 LEU 45 - QD1 LEU 73 lone 5 73 - 6 - Peak 1919 from c13no.peaks (0.97, 0.28, 26.98 ppm; 3.06 A): 5 out of 10 assignments used, quality = 0.95: ?HB3 LEU 73 + QD1 LEU 373 OK 61 100 - 61 - 1894/2.1=15, 1895=13, 1896/2.1=12, 1911/3.1=12...(13) ?HB3 LEU 73 + QD1 LEU 73 OK 60 100 - 60 - 1894/2.1=15, 1895=13, 1896/2.1=12, 1911/3.1=12...(13) QD2 LEU 87 + QD1 LEU 373 OK 35 65 - 54 - 2.1/3115=10, 3110=10, 3134/2.1=9, ~3133=7...(13) QD2 LEU 87 + QD1 LEU 73 OK 35 65 - 53 - 2.1/3115=10, 3110=10, 3134/2.1=9, ~3133=7...(13) HG LEU 65 + QD1 LEU 373 OK 30 100 - 29 - 2.1/2361=4, 2.1/2374=4, 2375=3, 1900/3.1=2...(11) HG LEU 65 - QD1 LEU 73 OK 29 100 - 29 - 2.1/2361=4, 2.1/2374=3, 2375=3, 1900/3.1=2...(9) QG2 VAL 119 - QD1 LEU 373 OK 13 97 - 14 - 2.1/3950=4, 1900/3.1=1, 1754/3.1=1 QG2 VAL 119 - QD1 LEU 73 OK 13 97 - 14 - 2.1/3950=5, 1900/3.1=1 QD2 LEU 68 - QD1 LEU 373 OK 11 100 - 11 - 1900/3.1=1 QD2 LEU 68 - QD1 LEU 73 OK 11 100 - 11 - 1900/3.1=1 Peak 1920 from c13no.peaks (1.26, 0.28, 26.98 ppm; 3.61 A): 2 out of 10 assignments used, quality = 1.00: HB2 LEU 73 + QD1 LEU 73 OK 100 100 - 100 - 3.1=100 HB2 LEU 73 + QD1 LEU 373 OK 91 100 - 91 - 3.1/1930=14, 243/2.1=12, 1.8/1895=11, 1911/3.1=10...(40) QB ALA 116 - QD1 LEU 373 OK 30 96 - 31 - 1618=8, 1619/3.1=3, 4.6/1678=3, 1910/2.1=2...(8) QB ALA 116 - QD1 LEU 73 OK 29 96 - 31 - 1618=8, 1619/3.1=3, 4.6/1678=2, 1910/2.1=2...(7) HG3 GLN 91 - QD1 LEU 373 OK 15 83 - 18 - 4.9/1172=2, 3215/3.1=2, ~3213=1, 6.8/3228=1...(6) HG3 GLN 91 - QD1 LEU 73 OK 14 83 - 17 - 4.9/1172=2, 3215/3.1=2, ~3213=1, 6.8/3228=1...(6) ?HB3 LEU 73 - QD1 LEU 373 lone 8 92 - 9 - 243/2.1=1, 242=1, 1910/2.1=1 ?HB3 LEU 73 - QD1 LEU 73 lone 8 92 - 8 - 243/2.1=1, 242=1, 241/2.1=1 QG2 THR 56 - QD1 LEU 373 lone 5 73 - 7 - QG2 THR 56 - QD1 LEU 73 lone 5 73 - 7 - Peak 1921 from c13no.peaks (1.78, 0.28, 26.98 ppm; 3.30 A): 5 out of 30 assignments used, quality = 0.96: QE MET 83 + QD1 LEU 373 OK 57 99 - 58 - 1635=16, 2937/2.1=14, ~2956=4, ~2949=4...(20) QE MET 83 + QD1 LEU 73 OK 55 99 - 56 - 1635=15, 2937/2.1=13, ~2956=4, ~2949=4...(19) HB2 LEU 86 + QD1 LEU 73 OK 42 89 - 47 - ~3065=8, ~3068=6, ~1101=5, 4.1/1927=4...(16) HB2 LEU 86 + QD1 LEU 373 OK 42 89 - 47 - ~3065=8, ~3068=6, ~1101=5, 4.1/1927=5...(16) QB LEU 84 + QD1 LEU 373 OK 42 68 - 61 - 2.3/2997=12, 2938/2.1=8, ~3067=8, 2.5/2993=7...(23) QB LEU 84 - QD1 LEU 73 OK 41 68 - 60 - 2.3/2997=12, 2938/2.1=8, ~3067=8, 2.5/2993=7...(22) HG LEU 87 - QD1 LEU 373 OK 36 65 - 55 - 2.1/3115=12, 2.1/3110=11, ~3134=8, ~3133=8...(14) HG LEU 87 - QD1 LEU 73 OK 36 65 - 55 - 2.1/3115=11, 2.1/3110=11, ~3134=8, ~3133=8...(12) HG LEU 86 - QD1 LEU 73 OK 25 73 - 35 - ~3068=9, 3066/2.1=6, ~3065=6, 5.4/1927=3...(9) HG LEU 86 - QD1 LEU 373 OK 25 73 - 35 - ~3068=9, 3066/2.1=6, ~3065=5, 5.4/1927=3...(10) HB3 ARG 74 - QD1 LEU 73 OK 23 90 - 25 - 7.0=10, 4.0/1929=5, 5.9/1922=2, 7.2/755=2...(8) HB3 ARG 74 - QD1 LEU 373 OK 23 90 - 25 - 4.0/1929=5, 5.9/237=2, 7.0/1930=2, 7.2/755=2...(12) HB2 LEU 62 - QD1 LEU 373 OK 21 60 - 34 - ~1781=6, 1.8/2284=4, 3.1/2269=3, 3.0/2278=3...(14) HB2 LEU 62 - QD1 LEU 73 OK 20 60 - 34 - ~1781=6, 1.8/2284=4, 3.1/2269=3, 3.0/2278=3...(14) HB2 ARG 108 - QD1 LEU 373 lone 8 87 - 10 - 3659/5.2=2, 3.9/1928=2, 4.8/1924=1 HB2 ARG 108 - QD1 LEU 73 lone 8 87 - 9 - 3659/5.5=2, 3.9/1928=1, 4.8/1924=1 HB2 LEU 45 - QD1 LEU 373 poor 8 68 - 11 - 3.0/1923=1, 4.6/1927=1 HB2 LEU 45 - QD1 LEU 73 poor 8 68 - 11 - 3.0/1923=1 QB ARG 48 - QD1 LEU 373 lone 5 100 - 5 - QB ARG 48 - QD1 LEU 73 lone 5 100 - 5 - HB3 GLU 53 - QD1 LEU 73 lone 5 98 - 5 - HB3 GLU 53 - QD1 LEU 373 lone 5 98 - 5 - HB3 ARG 124 - QD1 LEU 373 lone 4 89 - 5 - HB3 ARG 124 - QD1 LEU 73 lone 4 89 - 4 - HG2 ARG 78 - QD1 LEU 373 lone 3 95 - 3 - HG2 ARG 78 - QD1 LEU 73 lone 3 95 - 3 - HG3 ARG 123 - QD1 LEU 373 lone 2 60 - 3 - HG3 ARG 123 - QD1 LEU 73 lone 2 60 - 3 - HB3 GLU 41 - QD1 LEU 373 lone 2 93 - 2 - HB3 GLU 41 - QD1 LEU 73 lone 1 93 - 2 - Peak 1922 from c13no.peaks (3.22, 0.28, 26.98 ppm; 3.92 A): 2 out of 14 assignments used, quality = 0.99: HA LEU 73 + QD1 LEU 73 OK 95 97 - 98 - 4.0=91, 238/2.1=20, 3.0/1928=12, 236/2.1=11...(25) HA LEU 73 + QD1 LEU 373 OK 88 97 - 91 - 238/2.1=19, 4.0/1930=13, 3.0/1928=12, 237=11...(34) HD2 ARG 70 - QD1 LEU 373 OK 30 100 - 30 - 2606/5.2=6, 1783/2.1=3, 1899/3.1=3, 1914/2.1=2...(11) HD2 ARG 70 - QD1 LEU 73 OK 29 100 - 29 - 2606/5.5=5, 1783/2.1=3, 1899/3.1=3, 1914/2.1=2...(11) QD ARG 74 - QD1 LEU 73 OK 20 60 - 33 - 7.5=14, 5.2/1929=6, 7.1/755=3, 7.8/1895=2...(7) QD ARG 74 - QD1 LEU 373 OK 19 60 - 32 - 5.2/1929=6, 7.5/1930=3, 7.1/1928=3, 7.1/237=3...(14) HD3 PRO 97 - QD1 LEU 373 OK 13 96 - 13 - 3376/3.1=2, ~3415=2, 1914/2.1=1, 1783/2.1=1...(6) HD3 PRO 97 - QD1 LEU 73 OK 12 96 - 13 - 3376/3.1=2, ~3415=1, 1914/2.1=1, 1783/2.1=1...(6) QD ARG 103 - QD1 LEU 373 lone 6 83 - 7 - 1783/2.1=1 QD ARG 103 - QD1 LEU 73 lone 6 83 - 7 - 1783/2.1=1 QD ARG 124 - QD1 LEU 373 lone 6 100 - 6 - QD ARG 124 - QD1 LEU 73 lone 6 100 - 5 - QD ARG 46 - QD1 LEU 373 lone 4 57 - 6 - 5.2/1927=1 QD ARG 46 - QD1 LEU 73 lone 4 57 - 6 - 5.2/1927=1 Peak 1923 from c13no.peaks (3.74, 0.28, 26.98 ppm; 4.52 A): 5 out of 12 assignments used, quality = 0.95: HA LEU 84 + QD1 LEU 373 OK 61 78 - 77 - ~2938=13, 4.0/2997=12, 2940=11, 2941/2.1=11...(26) HA LEU 84 + QD1 LEU 73 OK 60 78 - 77 - ~2938=12, 4.0/2997=12, 2940=11, 2941/2.1=11...(26) HA VAL 88 + QD1 LEU 373 OK 34 71 - 48 - 3.2/3148=7, 6.2/3115=6, 6.2/3110=6, 3.0/1124=6...(12) HA VAL 88 + QD1 LEU 73 OK 34 71 - 48 - 3.2/3148=7, 6.2/3115=6, 3.0/1124=6, 6.2/3110=6...(12) HA LEU 93 + QD1 LEU 373 OK 32 97 - 33 - 3.0/1173=4, 3261/3.1=3, 5.4/3228=3, 391/2.1=3...(14) HA LEU 93 - QD1 LEU 73 OK 31 97 - 32 - 3.0/1173=4, 3261/3.1=3, 5.4/3228=3, 391/2.1=3...(14) HA LEU 45 - QD1 LEU 373 OK 21 78 - 26 - ~691=9, 3.6/1927=3, 5.4/1151=2, 3.0/152=1 HA LEU 45 - QD1 LEU 73 OK 20 78 - 25 - ~691=8, 3.6/1927=2, 5.4/1151=2, 3.0/152=1 HA3 GLY 94 - QD1 LEU 373 OK 12 90 - 14 - 5.9/1173=2, ~1181=2, 8.2/3228=1, 8.8/3238=1...(7) HA3 GLY 94 - QD1 LEU 73 OK 12 90 - 13 - 5.9/1173=2, ~1181=2, 8.2/3228=1, 8.8/3238=1...(7) HD3 PRO 126 - QD1 LEU 373 lone 2 98 - 2 - HD3 PRO 126 - QD1 LEU 73 lone 2 98 - 2 - Peak 1924 from c13no.peaks (3.66, 0.28, 26.98 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.98: HA MET 83 + QD1 LEU 373 OK 85 100 - 85 - 2973/2.1=22, 2972=15, 2974/3.1=12, ~2964=10...(31) HA MET 83 + QD1 LEU 73 OK 85 100 - 85 - 2973/2.1=22, 2972=15, 2974/3.1=11, ~2964=10...(28) HD2 PRO 109 - QD1 LEU 373 OK 29 100 - 29 - 1784/2.1=4, 3679/6.1=3, ~1905=2, 4.8/1928=2...(9) HD2 PRO 109 - QD1 LEU 73 OK 28 100 - 28 - 1784/2.1=4, ~1905=2, 3679/6.6=2, 4.8/1928=2...(8) Peak 1925 from c13no.peaks (7.12, 0.28, 26.98 ppm; 4.00 A): 4 out of 4 assignments used, quality = 0.99: HE3 TRP 72 + QD1 LEU 373 OK 71 100 - 71 - 211/2.1=16, 210=14, 2.5/217=10, ~218=10...(23) HE3 TRP 72 + QD1 LEU 73 OK 71 100 - 71 - 211/2.1=17, 210=14, 2.5/217=10, ~218=10...(23) HZ3 TRP 72 + QD1 LEU 73 OK 59 85 - 69 - 218/2.1=14, 217=11, ~207=10, 2.5/210=10...(22) HZ3 TRP 72 + QD1 LEU 373 OK 58 85 - 69 - 218/2.1=14, 217=11, ~207=10, 2.5/210=10...(22) Peak 1926 from c13no.peaks (7.37, 0.28, 26.98 ppm; 4.40 A): 4 out of 14 assignments used, quality = 0.98: HZ2 TRP 72 + QD1 LEU 373 OK 77 100 - 78 - 198/2.1=21, ~207=12, ~262=9, ~1791=9...(25) HZ2 TRP 72 + QD1 LEU 73 OK 77 100 - 77 - 198/2.1=20, ~207=12, ~262=9, ~1791=9...(24) H TRP 72 + QD1 LEU 373 OK 46 76 - 60 - 4.5/1928=10, 1341/2.1=8, 6.0/210=5, 7.3/1930=5...(23) H TRP 72 + QD1 LEU 73 OK 45 76 - 60 - 7.3=22, 4.5/1928=10, 1341/2.1=8, 6.0/210=5...(16) HH2 TRP 72 - QD1 LEU 373 OK 42 60 - 69 - ~198=12, 207/2.1=12, 2.4/217=12, ~218=12...(19) HH2 TRP 72 - QD1 LEU 73 OK 41 60 - 69 - ~198=12, 207/2.1=12, 2.4/217=12, ~218=12...(19) QE PHE 47 - QD1 LEU 373 OK 30 100 - 30 - 1787/2.1=2, 317/3.1=2, 1935/2.1=2, ~1786=1...(7) H GLU 67 - QD1 LEU 373 OK 30 85 - 36 - 955/3.1=8, 4.6/948=3, 6.9/2367=2, 6.9/2366=2...(13) QE PHE 47 - QD1 LEU 73 OK 30 100 - 30 - 1787/2.1=2, 317/3.1=2, 1935/2.1=2, ~1786=1...(6) H GLU 67 - QD1 LEU 73 OK 30 85 - 35 - 955/3.1=8, 4.6/948=3, 6.9/2367=2, 6.9/2366=2...(13) H ILE 100 - QD1 LEU 373 OK 23 99 - 23 - ~3462=5, 234/3.1=3, 1341/2.1=2, 1935/2.1=2...(8) H ILE 100 - QD1 LEU 73 OK 21 99 - 21 - ~3462=4, 234/3.1=2, 1341/2.1=2, 1935/2.1=2...(6) H ARG 103 - QD1 LEU 373 OK 16 96 - 17 - 234/3.1=2, 1341/2.1=2, 1935/2.1=1, 1853/4.0=1 H ARG 103 - QD1 LEU 73 OK 15 96 - 16 - 234/3.1=2, 1341/2.1=2, 1935/2.1=1, 1853/4.0=1 Peak 1927 from c13no.peaks (7.57, 0.28, 26.98 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.94: H LEU 87 + QD1 LEU 373 OK 77 100 - 77 - 1102/2.1=22, 1103=13, 4.6/3115=12, 4.6/3110=11...(30) H LEU 87 + QD1 LEU 73 OK 76 100 - 76 - 1102/2.1=22, 1103=12, 4.6/3115=12, 4.6/3110=11...(30) H ARG 46 - QD1 LEU 373 OK 19 73 - 25 - 1788/2.1=3, 3.6/1923=2, 668/3.1=2, 2668/7.1=2...(9) H ARG 46 - QD1 LEU 73 OK 18 73 - 25 - 1788/2.1=3, 3.6/1923=2, 668/3.1=2, 2668/7.5=2...(9) Peak 1928 from c13no.peaks (8.00, 0.28, 26.98 ppm; 3.64 A): 2 out of 6 assignments used, quality = 0.97: H LEU 73 + QD1 LEU 73 OK 84 100 - 84 - 4.7=47, 106/2.1=16, 754/2.1=14, 752/3.1=11...(25) H LEU 73 + QD1 LEU 373 OK 84 100 - 84 - 106/2.1=16, 755=16, 754/2.1=14, 752/3.1=10...(33) H ARG 108 - QD1 LEU 373 OK 20 81 - 24 - 1789/2.1=3, 1936/2.1=3, 1250/6.7=2, 1907/3.1=2...(10) H ARG 108 - QD1 LEU 73 OK 19 81 - 23 - 1789/2.1=3, 1936/2.1=3, 1250/6.4=2, 1907/3.1=2...(10) H ARG 124 - QD1 LEU 373 OK 12 99 - 12 - 1789/2.1=2, 1936/2.1=2, 1854/4.0=1, 1907/3.1=1 H ARG 124 - QD1 LEU 73 OK 11 99 - 11 - 1789/2.1=2, 1936/2.1=1, 1907/3.1=1, 1854/4.0=1 Peak 1929 from c13no.peaks (8.35, 0.28, 26.98 ppm; 5.02 A): 2 out of 4 assignments used, quality = 0.99: H ARG 74 + QD1 LEU 73 OK 94 100 - 94 - 5.5=75, 1001/2.1=20, 289/4.7=16, 998/3.1=15...(21) H ARG 74 + QD1 LEU 373 OK 89 100 - 89 - 1001/2.1=20, 1002=17, 289/4.7=15, 5.5/1930=13...(25) H ARG 48 - QD1 LEU 373 OK 15 73 - 20 - 1790/2.1=3, 1855/4.0=2, 289/4.7=2, 745/6.7=2...(7) H ARG 48 - QD1 LEU 73 OK 14 73 - 19 - 1790/2.1=3, 1855/4.0=2, 289/4.7=1, 745/7.0=1...(6) Peak 1930 from c13no.peaks (-0.65, 0.28, 26.98 ppm; 2.98 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 73 + QD1 LEU 73 OK 99 99 - 100 - 2.1=100 QD2 LEU 73 + QD1 LEU 373 OK 81 99 - 83 - 1777=14, 1909/2.1=10, 2.1/1915=9, 1894/3.1=7...(39) Peak 1931 from c13no.peaks (0.80, -0.65, 21.81 ppm; 3.25 A): 2 out of 10 assignments used, quality = 0.99: HG LEU 73 + QD2 LEU 73 OK 96 96 - 100 - 2.1=100 HG LEU 73 + QD2 LEU 373 OK 81 96 - 84 - 2.1/1930=16, 1909=16, 1915/2.1=10, 3.0/1894=9...(32) QD1 LEU 89 - QD2 LEU 373 OK 10 92 - 11 - 8.4/3134=2, 8.4/3133=2, 2.1/1932=1 QD1 LEU 89 - QD2 LEU 73 OK 10 92 - 11 - 8.4/3134=2, 8.4/3133=2, 2.1/1932=1 QD2 LEU 93 - QD2 LEU 373 lone 9 99 - 9 - 241/3.1=1 QD2 LEU 93 - QD2 LEU 73 lone 9 99 - 9 - 241/3.1=1 ?HB3 LEU 73 - QD2 LEU 373 lone 7 97 - 7 - 754/4.7=1, 241/3.1=1, 236/4.0=1 ?HB3 LEU 73 - QD2 LEU 73 lone 7 97 - 7 - 754/4.7=1, 241/3.1=1, 236/4.0=1 QD1 LEU 45 - QD2 LEU 373 lone 7 86 - 8 - QD1 LEU 45 - QD2 LEU 73 lone 6 86 - 7 - Peak 1932 from c13no.peaks (0.74, -0.65, 21.81 ppm; 3.19 A): 4 out of 12 assignments used, quality = 0.99: QD1 LEU 84 + QD2 LEU 373 OK 67 100 - 67 - 3067=20, 2997/2.1=12, 2.3/2938=10, 4.0/2941=5...(23) QD1 LEU 87 + QD2 LEU 373 OK 67 100 - 67 - 3133=15, 2.1/3134=15, 3115/2.1=11, 2.1/3132=9...(19) QD1 LEU 87 + QD2 LEU 73 OK 66 100 - 67 - 3133=15, 2.1/3134=15, 3115/2.1=11, 2.1/3132=8...(19) QD1 LEU 84 + QD2 LEU 73 OK 66 100 - 67 - 3067=19, 2997/2.1=12, 2.3/2938=10, 4.0/2941=5...(22) QD1 LEU 65 - QD2 LEU 373 OK 26 95 - 28 - 2361/2.1=4, 2.1/1780=2, ~2374=2, ~2375=2...(9) QD1 LEU 65 - QD2 LEU 73 OK 26 95 - 27 - 2361/2.1=4, 2.1/1780=2, ~2375=2, ~2374=2...(9) QD2 LEU 89 - QD2 LEU 373 OK 15 99 - 15 - 8.4/3134=2, 1918/2.1=2, 8.4/3133=2, 2.1/1931=1 QD2 LEU 89 - QD2 LEU 73 OK 15 99 - 15 - 8.4/3134=2, 1918/2.1=2, 8.4/3133=2, 2.1/1931=1 ?HB3 LEU 73 - QD2 LEU 373 OK 13 94 - 14 - 1918/2.1=2, 1003/5.2=1 ?HB3 LEU 73 - QD2 LEU 73 OK 13 94 - 13 - 1918/2.1=2 QD2 LEU 45 - QD2 LEU 373 poor 10 95 - 10 - QD2 LEU 45 - QD2 LEU 73 lone 9 95 - 10 - Peak 1933 from c13no.peaks (0.74, 0.97, 42.84 ppm; 4.01 A): 10 out of 10 assignments used, quality = 0.92: QD1 LEU 84 +?HB3 LEU 373 OK 33 100 - 33 - 3067/1894=5, 6.8/1075=4, 2.3/1897=3, 2996/1904=3...(12) QD1 LEU 84 +?HB3 LEU 73 OK 33 100 - 33 - 3067/1894=5, 6.8/1075=4, 2.3/1897=3, 2996/1904=3...(12) QD1 LEU 87 +?HB3 LEU 373 OK 30 100 - 31 - 3133/1894=5, 3116=3, 3115/1895=2, 4.6/1106=2...(12) QD1 LEU 87 +?HB3 LEU 73 OK 30 100 - 30 - 3133/1894=5, 3116=3, 3115/1895=2, 4.6/1106=2...(12) QD1 LEU 65 +?HB3 LEU 373 OK 24 96 - 25 - 2362=3, 2.1/2372=3, 4.9/935=2, 3.1/178=2...(7) QD1 LEU 65 +?HB3 LEU 73 OK 23 96 - 24 - 2362=3, 2.1/2372=3, 4.9/935=2, 3.1/178=2...(6) QD2 LEU 45 +?HB3 LEU 373 OK 12 96 - 12 - 2.1/1896=2, 5.0/668=2, 7.4/1633=1, 3.1/1897=1 QD2 LEU 45 +?HB3 LEU 73 OK 11 96 - 12 - 2.1/1896=2, 5.0/668=2, 7.4/1633=1, 3.1/1897=1 QD2 LEU 89 +?HB3 LEU 373 OK 10 100 - 10 - 2.1/1896=2, 4.8/1148=1 QD2 LEU 89 +?HB3 LEU 73 OK 10 100 - 10 - 2.1/1896=2, 4.8/1148=1 Peak 1934 from c13no.peaks (7.12, 0.79, 27.31 ppm; 4.80 A): 4 out of 4 assignments used, quality = 0.98: HE3 TRP 72 + HG LEU 373 OK 74 96 - 78 - 211/2.1=20, ~218=14, 210/2.1=13, 208/3.0=10...(21) HE3 TRP 72 + HG LEU 73 OK 71 96 - 74 - 211/2.1=21, ~218=14, 210/2.1=13, 208/3.0=11...(19) HZ3 TRP 72 + HG LEU 373 OK 51 68 - 75 - 218/2.1=15, ~207=14, ~211=13, 1925/2.1=10...(24) HZ3 TRP 72 + HG LEU 73 OK 50 68 - 73 - 218/2.1=15, ~207=14, ~211=14, 1925/2.1=10...(22) Peak 1935 from c13no.peaks (7.37, 0.79, 27.31 ppm; 4.90 A): 4 out of 12 assignments used, quality = 0.99: HZ2 TRP 72 + HG LEU 373 OK 78 100 - 78 - 198/2.1=23, ~207=15, ~262=11, ~1791=11...(23) HZ2 TRP 72 + HG LEU 73 OK 77 100 - 77 - 198/2.1=23, ~207=15, ~262=11, ~1791=11...(20) H TRP 72 + HG LEU 373 OK 54 81 - 67 - 4.5/754=13, 1341/2.1=10, 3.9/2636=9, 3.9/2634=8...(20) H TRP 72 + HG LEU 73 OK 54 81 - 67 - 7.5=27, 4.5/754=13, 1341/2.1=10, 3.9/2636=8...(15) H ILE 100 - HG LEU 373 OK 26 100 - 26 - ~3462=6, 234/3.0=3, 1341/2.1=3, 4.9/2724=3...(8) H ILE 100 - HG LEU 73 OK 25 100 - 25 - ~3462=5, 234/3.0=3, 1341/2.1=3, 4.9/2724=3...(8) QE PHE 47 - HG LEU 373 OK 22 100 - 22 - 1926/2.1=2, 1787/2.1=2, 317/3.0=2, ~1786=2...(7) QE PHE 47 - HG LEU 73 OK 22 100 - 22 - 1926/2.1=2, 1787/2.1=2, 317/3.0=2, ~1786=2...(7) H GLU 67 - HG LEU 373 OK 18 81 - 23 - 955/3.0=10, 1926/2.1=2, ~2464=2, ~1785=2...(6) H GLU 67 - HG LEU 73 OK 18 81 - 22 - 955/3.0=9, 1926/2.1=2, ~2464=2, ~1785=2 H ARG 103 - HG LEU 373 OK 18 97 - 18 - 234/3.0=3, 1341/2.1=3, 1853/4.3=2, 283/2.1=1...(6) H ARG 103 - HG LEU 73 OK 17 97 - 18 - 234/3.0=3, 1341/2.1=3, 1853/4.3=1, 283/2.1=1...(6) Peak 1936 from c13no.peaks (8.00, 0.79, 27.31 ppm; 4.15 A): 2 out of 10 assignments used, quality = 0.99: H LEU 73 + HG LEU 373 OK 89 99 - 90 - 106/2.1=20, 754=19, 1928/2.1=15, 752/3.0=12...(31) H LEU 73 + HG LEU 73 OK 87 99 - 89 - 5.3=48, 106/2.1=20, 1928/2.1=15, 752/3.0=15...(24) H ARG 108 - HG LEU 73 OK 24 89 - 28 - 1789/2.1=3, 1928/2.1=3, 1907/3.0=3, 1250/7.6=2...(10) H ARG 108 - HG LEU 373 OK 24 89 - 27 - 1928/2.1=4, 1789/2.1=4, 1907/3.0=3, 1250/7.9=2...(9) H ARG 124 - HG LEU 373 OK 14 100 - 14 - 1789/2.1=2, 1928/2.1=2, 1907/3.0=2, 1854/4.3=2 H ARG 124 - HG LEU 73 OK 14 100 - 14 - 1789/2.1=2, 1928/2.1=2, 1907/3.0=2, 1854/4.3=1 H CYS 49 - HG LEU 73 lone 3 63 - 5 - H CYS 49 - HG LEU 373 lone 3 63 - 5 - H ARG 78 - HG LEU 73 lone 2 65 - 3 - H ARG 78 - HG LEU 373 lone 2 65 - 3 - Peak 1937 from c13no.peaks (0.73, 1.61, 27.30 ppm; 3.30 A): 2 out of 24 assignments used, quality = 1.00: QD2 LEU 45 + HG LEU 45 OK 100 100 - 100 - 2.1=100 QD2 LEU 45 + HG LEU 345 OK 53 100 - 54 - 2.1/1938=6, 1943=6, 1942/3.0=6, 3.1/47=5...(23) QD2 LEU 89 - HG LEU 345 OK 24 98 - 24 - 2.1/1938=3, 1943=3, 1942/3.0=2, ~3181=2...(8) QD2 LEU 89 - HG LEU 45 OK 24 98 - 24 - 2.1/1938=3, 1943=3, 1942/3.0=2, ~3181=2...(9) QD1 LEU 84 - QG ARG 74 poor 10 54 - 18 - 3067/6.4=3, 3026/4.1=3, 3006/4.8=3, 3007/6.2=2...(7) QD1 LEU 84 - QG ARG 374 poor 10 54 - 18 - 3067/6.7=3, 3006/4.8=3, 3007/6.2=2, 3026/4.3=2...(7) QD1 LEU 87 - HG LEU 45 lone 8 97 - 8 - 3123/3.7=2 QD1 LEU 87 - HG LEU 345 lone 8 97 - 8 - 3123/4.3=1 QD1 LEU 87 - QG ARG 74 poor 8 54 - 14 - 3133/6.4=3, 3115/6.4=2, ~2658=1, 3121/2.5=1 QD1 LEU 87 - QG ARG 374 poor 8 54 - 14 - 3133/6.7=3, 3115/6.7=2, ~2658=1, 3121/2.5=1 QD1 LEU 84 - HG LEU 45 lone 7 97 - 8 - 816/3.7=1 QD1 LEU 84 - HG LEU 345 lone 7 97 - 8 - QD1 LEU 65 - HG LEU 45 lone 5 71 - 6 - QD1 LEU 65 - HG LEU 345 lone 4 71 - 6 - ?HB3 LEU 73 - QG ARG 374 lone 3 52 - 6 - 2680/4.8=1 ?HB3 LEU 73 - QG ARG 74 lone 3 52 - 6 - 2680/4.8=1 QD2 LEU 45 - QG ARG 374 lone 3 60 - 4 - QD2 LEU 45 - QG ARG 74 lone 3 60 - 4 - ?HB3 LEU 73 - HG LEU 45 lone 2 95 - 2 - ?HB3 LEU 73 - HG LEU 345 lone 2 95 - 2 - QD1 LEU 65 - QG ARG 74 lone 2 35 - 5 - QD1 LEU 65 - QG ARG 374 lone 2 35 - 5 - QD2 LEU 89 - QG ARG 74 lone 2 56 - 3 - QD2 LEU 89 - QG ARG 374 lone 2 56 - 3 - Peak 1938 from c13no.peaks (0.82, 1.61, 27.30 ppm; 3.70 A): 2 out of 20 assignments used, quality = 1.00: QD1 LEU 45 + HG LEU 45 OK 100 100 - 100 - 2.1=100 QD1 LEU 45 + HG LEU 345 OK 65 100 - 65 - 1947/3.0=8, 1940=7, 2.1/1937=7, 688/4.9=6...(27) QD1 LEU 89 - HG LEU 345 OK 30 99 - 31 - 1947/3.0=3, 2.1/1937=3, ~3181=2, 1940=2...(14) QD1 LEU 89 - HG LEU 45 OK 30 99 - 30 - 1947/3.0=3, 2.1/1937=3, ~3181=2, 1940=2...(14) QD2 LEU 93 - HG LEU 45 OK 18 73 - 24 - 3.9/3274=3, 3266/3.0=2, 1947/3.0=2, ~3270=2...(11) QD2 LEU 93 - HG LEU 345 OK 17 73 - 24 - 3.9/3274=3, 3266/3.0=2, 1947/3.0=2, ~3270=2...(11) HG LEU 73 - QG ARG 74 poor 6 28 - 21 - 7.6=11, 754/6.2=2, 7.0/1265=2, ~1922=1 HG LEU 73 - HG LEU 345 lone 5 57 - 8 - HG LEU 73 - HG LEU 45 lone 5 57 - 8 - HG LEU 73 - QG ARG 374 poor 5 28 - 17 - 1909/6.7=2, 754/7.2=2, 1915/6.7=1, 1914/5.9=1...(8) QD1 LEU 45 - QG ARG 374 lone 2 60 - 4 - QD1 LEU 45 - QG ARG 74 lone 2 60 - 4 - QD2 LEU 93 - QG ARG 74 lone 2 37 - 6 - QD2 LEU 93 - QG ARG 374 lone 2 37 - 5 - ?HB3 LEU 73 - HG LEU 345 lone 1 99 - 1 - ?HB3 LEU 73 - HG LEU 45 lone 1 99 - 1 - ?HB3 LEU 73 - QG ARG 74 lone 1 57 - 2 - ?HB3 LEU 73 - QG ARG 374 lone 1 57 - 2 - QD1 LEU 89 - QG ARG 74 lone 1 58 - 1 - QD1 LEU 89 - QG ARG 374 lone 1 58 - 1 - Peak 1939 from c13no.peaks (1.39, 0.82, 25.73 ppm; 3.05 A): 2 out of 20 assignments used, quality = 0.98: HB3 LEU 45 + QD1 LEU 45 OK 95 100 - 95 - 3.1=91, 1942/2.1=11, 1.8/1941=7, 4.0/688=6...(13) HB3 LEU 45 + QD1 LEU 345 OK 58 100 - 58 - 1947=9, 1942/2.1=6, 47/2.1=5, 4.0/688=5...(31) HG LEU 62 - QD1 LEU 345 OK 18 100 - 18 - 1942/2.1=2, 2281/3.1=2, ~151=1, 3.0/1941=1 HG LEU 62 - QD1 LEU 45 OK 18 100 - 18 - 1942/2.1=2, 2281/3.1=2, ~151=1, 3.0/1941=1 HB3 LEU 45 - QD1 LEU 389 OK 15 61 - 24 - 1947=4, 1946/2.1=3, 3.0/1938=2, 45/2.1=1...(8) HB3 LEU 45 - QD1 LEU 89 OK 15 61 - 24 - 1947=4, 1946/2.1=3, 3.0/1938=2, 45/2.1=1...(7) HB3 LEU 93 - QD1 LEU 345 OK 13 81 - 17 - 1.8/396=1, ~3274=1, 2.9/391=1, 1942/2.1=1 HB3 LEU 93 - QD1 LEU 45 OK 13 81 - 16 - 1.8/396=1, ~3274=1, 2.9/391=1, 1942/2.1=1 QB ALA 115 - QD1 LEU 389 poor 6 51 - 12 - 1680/2.1=3, ~1287=1, 1682/2.1=1 QB ALA 115 - QD1 LEU 89 poor 6 51 - 11 - 1680/2.1=3, ~1287=1, 1682/2.1=1 HG LEU 62 - QD1 LEU 389 lone 5 61 - 9 - 1942/2.1=1, 2283/3.1=1 HG LEU 62 - QD1 LEU 89 lone 5 61 - 8 - 1942/2.1=1, 2283/3.1=1 QB ALA 115 - QD1 LEU 345 lone 2 92 - 3 - QB ALA 115 - QD1 LEU 45 lone 2 92 - 3 - HB3 LEU 93 - QD1 LEU 389 lone 1 42 - 4 - HB3 LEU 93 - QD1 LEU 89 lone 1 42 - 3 - ?HB3 LEU 73 - QD1 LEU 45 lone 0 78 - 0 - ?HB3 LEU 73 - QD1 LEU 345 lone 0 78 - 0 - ?HB3 LEU 73 - QD1 LEU 389 lone 0 41 - 0 - ?HB3 LEU 73 - QD1 LEU 89 lone 0 41 - 0 - Peak 1940 from c13no.peaks (1.61, 0.82, 25.73 ppm; 3.09 A): 2 out of 32 assignments used, quality = 1.00: HG LEU 45 + QD1 LEU 45 OK 100 100 - 100 - 2.1=100 HG LEU 45 + QD1 LEU 345 OK 50 100 - 51 - 1938=6, 3.0/1947=5, 1937/2.1=5, 47/3.1=4...(23) QB ALA 43 - QD1 LEU 45 OK 39 100 - 40 - 7.4=7, 2.1/1581=7, 5.8/688=3, 1653/5.0=3...(18) QB ALA 43 - QD1 LEU 345 OK 36 100 - 37 - 2.1/1581=7, 1653/5.0=3, ~1868=3, 47/3.1=3...(16) HG2 LYS 80 - QD1 LEU 345 OK 16 99 - 16 - ~2853=2, 1943/2.1=1, ~2883=1, ~2860=1...(7) HG2 LYS 80 - QD1 LEU 45 OK 15 99 - 15 - ~2853=2, 1943/2.1=1, ~2883=1, ~2860=1...(7) HG LEU 45 - QD1 LEU 389 OK 14 61 - 23 - 1938=3, 1937/2.1=2, 3.0/1947=2, ~3181=2...(8) HG LEU 45 - QD1 LEU 89 OK 14 61 - 22 - 1938=3, 1937/2.1=2, 3.0/1947=2, ~3181=2...(8) QG ARG 48 - QD1 LEU 45 lone 7 100 - 7 - 1987/8.1=1 QG ARG 48 - QD1 LEU 345 lone 7 100 - 7 - 1987/8.0=1 QB ALA 95 - QD1 LEU 345 lone 6 100 - 6 - QB ALA 95 - QD1 LEU 45 lone 6 100 - 6 - QB ALA 43 - QD1 LEU 389 lone 3 60 - 5 - QB ALA 43 - QD1 LEU 89 lone 3 60 - 4 - QB ALA 95 - QD1 LEU 389 lone 3 61 - 4 - 1712/2.1=1 QB ALA 95 - QD1 LEU 89 lone 3 61 - 4 - 1712/2.1=1 HG2 LYS 80 - QD1 LEU 389 lone 2 58 - 4 - HG2 LYS 80 - QD1 LEU 89 lone 2 58 - 4 - QG ARG 66 - QD1 LEU 389 lone 2 39 - 5 - 2411/6.2=2, ~2427=1 QG ARG 66 - QD1 LEU 89 lone 2 39 - 5 - 2411/6.5=1 QG ARG 66 - QD1 LEU 345 lone 2 76 - 2 - QG ARG 74 - QD1 LEU 345 lone 2 63 - 3 - QG ARG 74 - QD1 LEU 45 lone 2 63 - 3 - QG ARG 66 - QD1 LEU 45 lone 2 76 - 2 - QG ARG 48 - QD1 LEU 389 lone 0 60 - 1 - QG ARG 48 - QD1 LEU 89 lone 0 60 - 1 - QG ARG 74 - QD1 LEU 389 lone 0 31 - 1 - QG ARG 74 - QD1 LEU 89 lone 0 31 - 1 - ?HB3 LEU 73 - QD1 LEU 345 lone 0 46 - 0 - ?HB3 LEU 73 - QD1 LEU 45 lone 0 46 - 0 - ?HB3 LEU 73 - QD1 LEU 389 lone 0 22 - 0 - ?HB3 LEU 73 - QD1 LEU 89 lone 0 22 - 0 - Peak 1941 from c13no.peaks (1.76, 0.82, 25.73 ppm; 2.92 A): 3 out of 60 assignments used, quality = 0.96: HB2 LEU 45 + QD1 LEU 45 OK 88 100 - 88 - 3.1=80, 1.8/1939=11, ~1942=5, 4.0/688=5...(11) HB2 LEU 45 + QD1 LEU 345 OK 50 100 - 51 - 1.8/1939=7, 4.0/688=4, 3.0/1938=4, 42/2.1=4...(27) HG LEU 89 + QD1 LEU 89 OK 38 38 - 100 - 2.1=100 HB2 LEU 62 - QD1 LEU 345 OK 21 100 - 21 - 45/3.1=2, 42/2.1=2, 3.0/1939=1, 3.8/1950=1...(6) HB2 LEU 62 - QD1 LEU 45 OK 21 100 - 21 - 45/3.1=2, 42/2.1=2, 3.0/1939=1, 3.8/1950=1...(6) HG LEU 89 - QD1 LEU 389 OK 18 38 - 48 - 3181=6, 3.0/369=5, 3.0/853=5, 3.7/364=4...(27) HG LEU 89 - QD1 LEU 345 OK 14 73 - 19 - 3181=2, 3.0/853=2, 3.0/369=2, 3.7/364=1...(7) HG LEU 89 - QD1 LEU 45 OK 14 73 - 19 - 3181=2, 3.0/853=2, 3.0/369=2, 3.7/364=1...(7) QD LYS 80 - QD1 LEU 345 OK 13 93 - 14 - 2853/2.1=2, 2.5/1940=1, ~2860=1, ~2849=1 HB2 LEU 45 - QD1 LEU 389 OK 13 61 - 21 - 1.8/1947=3, 3.0/1938=2, ~1946=1, ~1942=1...(8) HB2 LEU 45 - QD1 LEU 89 OK 13 61 - 21 - 1.8/1947=3, 3.0/1938=2, ~1946=1, ~1942=1...(7) QD LYS 80 - QD1 LEU 45 OK 13 93 - 14 - 2853/2.1=2, 2.5/1940=1, ~2849=1, ~2860=1 QB LEU 84 - QD1 LEU 345 lone 9 100 - 8 - 322/2.1=1 QB LEU 84 - QD1 LEU 45 lone 8 100 - 8 - HB2 LEU 86 - QD1 LEU 389 poor 8 57 - 15 - ~1886=1, 3070/3.1=1, ~3173=1, ~1888=1 HB2 LEU 86 - QD1 LEU 89 poor 8 57 - 14 - ~1886=1, 3070/3.1=1, ~1888=1, ~3173=1 QB LEU 84 - QD1 LEU 389 poor 8 61 - 13 - 2999/3.1=2, 3015/7.2=2, 322/2.1=2 QB LEU 84 - QD1 LEU 89 poor 7 61 - 12 - 2999/3.1=2, 3015/7.4=1, 322/2.1=1 HB2 LEU 62 - QD1 LEU 389 poor 7 61 - 11 - HB2 LEU 62 - QD1 LEU 89 poor 7 61 - 11 - QB ARG 48 - QD1 LEU 45 lone 5 65 - 8 - ~1954=2, ~748=1 QB ARG 48 - QD1 LEU 345 lone 5 65 - 8 - ~1954=2, ~748=1 QE MET 83 - QD1 LEU 345 lone 4 87 - 4 - 1636/2.1=1 HB2 LEU 86 - QD1 LEU 45 lone 4 98 - 4 - HB2 LEU 86 - QD1 LEU 345 lone 4 98 - 4 - QE MET 83 - QD1 LEU 45 lone 4 87 - 4 - 1636/2.1=1 HG2 ARG 70 - QD1 LEU 345 lone 4 97 - 4 - HG2 ARG 70 - QD1 LEU 389 lone 4 56 - 6 - 2574/2.1=2 HG2 ARG 70 - QD1 LEU 45 lone 3 97 - 3 - HG2 ARG 70 - QD1 LEU 89 lone 3 56 - 6 - 2574/2.1=2 QD LYS 80 - QD1 LEU 389 lone 2 52 - 4 - QD LYS 80 - QD1 LEU 89 lone 2 52 - 4 - HG3 PRO 109 - QD1 LEU 345 lone 2 99 - 2 - HG3 PRO 109 - QD1 LEU 45 lone 2 99 - 2 - HG3 PRO 109 - QD1 LEU 389 lone 2 59 - 3 - HG3 PRO 109 - QD1 LEU 89 lone 2 59 - 3 - QE MET 83 - QD1 LEU 389 lone 2 47 - 3 - QE MET 83 - QD1 LEU 89 lone 2 47 - 3 - 1636/8.4=1 HB2 ARG 108 - QD1 LEU 345 lone 1 99 - 1 - HB2 ARG 108 - QD1 LEU 45 lone 1 99 - 1 - HG2 ARG 78 - QD1 LEU 345 lone 1 95 - 1 - HG2 ARG 78 - QD1 LEU 45 lone 1 95 - 1 - HG3 ARG 103 - QD1 LEU 345 lone 1 96 - 1 - HG3 ARG 103 - QD1 LEU 45 lone 1 96 - 1 - HB2 ARG 108 - QD1 LEU 389 lone 1 58 - 1 - HB2 ARG 108 - QD1 LEU 89 lone 1 58 - 1 - HG2 ARG 78 - QD1 LEU 389 lone 0 53 - 1 - HG2 ARG 78 - QD1 LEU 89 lone 0 53 - 1 - HG3 ARG 123 - QD1 LEU 345 lone 0 100 - 0 - HG3 ARG 123 - QD1 LEU 45 lone 0 100 - 0 - QB ARG 48 - QD1 LEU 389 lone 0 33 - 1 - HG3 ARG 103 - QD1 LEU 389 lone 0 54 - 1 - QB ARG 48 - QD1 LEU 89 lone 0 33 - 1 - HG3 ARG 103 - QD1 LEU 89 lone 0 54 - 1 - HG3 ARG 123 - QD1 LEU 389 lone 0 61 - 1 - HG3 ARG 123 - QD1 LEU 89 lone 0 61 - 1 - ?HB3 LEU 73 - QD1 LEU 45 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 345 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 89 lone 0 13 - 0 - ?HB3 LEU 73 - QD1 LEU 389 lone 0 13 - 0 - Peak 1942 from c13no.peaks (1.40, 0.73, 23.40 ppm; 2.70 A): 8 out of 20 assignments used, quality = 0.94: HB3 LEU 45 + QD2 LEU 45 OK 74 99 - 74 - 3.1=63, 1939/2.1=8, 1.8/1944=4, 3.0/764=4...(12) HB3 LEU 45 + QD2 LEU 345 OK 44 99 - 45 - 1947/2.1=5, 1946=4, 47/2.1=4, 3.0/1937=3...(22) HB3 LEU 45 + QD2 LEU 389 OK 17 97 - 17 - 1947/2.1=2, 1946=2, 3.0/1937=1, 45/2.1=1 HB3 LEU 45 + QD2 LEU 89 OK 17 97 - 17 - 1947/2.1=2, 1946=2, 3.0/1937=1, 45/2.1=1 HG LEU 62 + QD2 LEU 345 OK 15 100 - 15 - 1939/2.1=2, 2281/3.1=1 HG LEU 62 + QD2 LEU 45 OK 15 100 - 15 - 1939/2.1=2, 2281/3.1=1 QB ALA 115 + QD2 LEU 389 OK 11 96 - 11 - 1680=2, 2.1/856=1 QB ALA 115 + QD2 LEU 89 OK 10 96 - 11 - 1680=2, 2.1/856=1 HG LEU 62 - QD2 LEU 389 lone 8 98 - 8 - HG LEU 62 - QD2 LEU 89 lone 8 98 - 8 - HB3 LEU 93 - QD2 LEU 345 poor 8 63 - 12 - 1939/2.1=1 HB3 LEU 93 - QD2 LEU 45 poor 7 63 - 12 - 1939/2.1=1 QB ALA 115 - QD2 LEU 45 lone 3 99 - 3 - QB ALA 115 - QD2 LEU 345 lone 3 99 - 2 - HB3 LEU 93 - QD2 LEU 389 lone 2 59 - 3 - HB3 LEU 93 - QD2 LEU 89 lone 2 59 - 3 - ?HB3 LEU 73 - QD2 LEU 345 lone 0 77 - 0 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 77 - 0 - ?HB3 LEU 73 - QD2 LEU 389 lone 0 73 - 0 - ?HB3 LEU 73 - QD2 LEU 89 lone 0 73 - 0 - Peak 1943 from c13no.peaks (1.63, 0.73, 23.40 ppm; 2.96 A): 1 out of 28 assignments used, quality = 0.97: HG LEU 45 + QD2 LEU 45 OK 97 97 - 100 - 2.1=100 HG LEU 45 - QD2 LEU 345 OK 44 97 - 45 - 1937=6, 1938/2.1=5, 3.0/1942=5, 47/3.1=3...(22) QB ALA 43 - QD2 LEU 45 OK 29 89 - 33 - 7.4=6, ~1581=4, 1940/2.1=3, ~1948=3...(16) QB ALA 43 - QD2 LEU 345 OK 27 89 - 31 - ~1581=4, ~1948=3, 1940/2.1=3, ~1868=3...(14) HG LEU 45 - QD2 LEU 389 OK 19 94 - 20 - 1937=3, 1938/2.1=2, 3.0/1942=2, ~3181=1 HG LEU 45 - QD2 LEU 89 OK 19 94 - 20 - 1937=3, 1938/2.1=2, 3.0/1942=2, ~3181=1 HG2 LYS 80 - QD2 LEU 345 OK 17 100 - 17 - 2.5/2853=2, 3.0/2860=2, 3.0/2849=2, 3.9/2861=1...(7) HG2 LYS 80 - QD2 LEU 45 OK 17 100 - 17 - 2.5/2853=2, 3.0/2860=2, 3.0/2849=2, 3.9/2861=1...(7) QG ARG 46 - QD2 LEU 45 OK 14 81 - 18 - 6.9=8, 1961/5.0=3, 6.3/1942=2, 686/4.5=1 QG ARG 46 - QD2 LEU 345 OK 11 81 - 14 - 1961/5.0=3, 4.3/1955=2, 1965/6.1=1, 1167/6.4=1 QG ARG 48 - QD2 LEU 345 lone 8 99 - 8 - 4.3/1954=2 QG ARG 48 - QD2 LEU 45 lone 8 99 - 8 - 4.3/1954=2 QB ALA 95 - QD2 LEU 345 lone 5 93 - 6 - QB ALA 95 - QD2 LEU 45 lone 5 93 - 6 - HG2 LYS 80 - QD2 LEU 389 lone 5 98 - 5 - HG2 LYS 80 - QD2 LEU 89 lone 5 98 - 5 - QB ALA 95 - QD2 LEU 89 lone 4 90 - 5 - QB ALA 95 - QD2 LEU 389 lone 4 90 - 5 - QB ALA 43 - QD2 LEU 389 lone 3 85 - 4 - QB ALA 43 - QD2 LEU 89 lone 3 85 - 4 - QG ARG 46 - QD2 LEU 389 lone 2 77 - 2 - QG ARG 46 - QD2 LEU 89 lone 2 77 - 2 - QG ARG 48 - QD2 LEU 389 lone 1 96 - 1 - QG ARG 48 - QD2 LEU 89 lone 1 96 - 1 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 45 - 0 - ?HB3 LEU 73 - QD2 LEU 345 lone 0 45 - 0 - ?HB3 LEU 73 - QD2 LEU 389 lone 0 42 - 0 - ?HB3 LEU 73 - QD2 LEU 89 lone 0 42 - 0 - Peak 1944 from c13no.peaks (1.76, 0.73, 23.40 ppm; 2.86 A): 3 out of 60 assignments used, quality = 0.98: HB2 LEU 45 + QD2 LEU 45 OK 84 100 - 84 - 3.1=76, 1.8/1942=11, 1941/2.1=6, ~1939=5...(11) HG LEU 89 + QD2 LEU 89 OK 70 70 - 100 - 2.1=100 HB2 LEU 45 + QD2 LEU 345 OK 48 100 - 49 - 1.8/1942=6, 42/2.1=4, 3.0/1937=3, ~1947=3...(24) HG LEU 89 - QD2 LEU 389 OK 31 70 - 45 - 3181/2.1=4, 3174=4, 3.0/3184=3, ~3181=3...(28) HB2 LEU 62 - QD2 LEU 345 OK 22 100 - 22 - 45/3.1=2, 42/2.1=2, 3.0/1942=1, 1941/2.1=1...(7) HB2 LEU 62 - QD2 LEU 45 OK 21 100 - 22 - 45/3.1=2, 42/2.1=2, 3.0/1942=1, 1941/2.1=1...(7) HB2 LEU 45 - QD2 LEU 389 OK 19 98 - 20 - 1.8/1942=2, 3.0/1937=2, ~1947=1, 2286/3.1=1 HB2 LEU 45 - QD2 LEU 89 OK 19 98 - 20 - 1.8/1942=2, 3.0/1937=2, ~1947=1, 2286/3.1=1 HB2 LEU 86 - QD2 LEU 389 OK 19 95 - 20 - 1.8/3184=2, 3.1/3049=2, ~1886=1, 3070/3.1=1...(7) HB2 LEU 86 - QD2 LEU 89 OK 18 95 - 19 - 1.8/3184=2, 3.1/3049=1, ~1886=1, 3070/3.1=1...(6) QB LEU 84 - QD2 LEU 389 OK 18 98 - 18 - 322=2, 2999/3.1=2, 3015/7.2=2, 2.5/318=1 QB LEU 84 - QD2 LEU 89 OK 17 98 - 17 - 322=2, 2999/3.1=2, 3015/7.4=1, 2.5/318=1 QD LYS 80 - QD2 LEU 345 OK 16 93 - 17 - 2853=2, 3.3/2860=2, 3.3/2849=1, 2.5/1943=1...(6) QD LYS 80 - QD2 LEU 45 OK 15 93 - 17 - 2853=2, 3.3/2860=2, 3.3/2849=1, 2.5/1943=1 HG LEU 89 - QD2 LEU 345 OK 13 73 - 18 - 3181/2.1=2, 3174=2, 3.0/370=1, 3.0/3184=1 QB LEU 84 - QD2 LEU 345 OK 13 100 - 13 - 322=2 HG LEU 89 - QD2 LEU 45 OK 13 73 - 17 - 3181/2.1=2, 3174=2, 3.0/370=1, 3.0/3184=1 QB LEU 84 - QD2 LEU 45 OK 13 100 - 12 - 322=1 HB2 LEU 62 - QD2 LEU 389 OK 12 98 - 12 - HB2 LEU 62 - QD2 LEU 89 OK 11 98 - 12 - HG2 ARG 70 - QD2 LEU 389 lone 9 94 - 10 - 2574=2, 1.8/2572=1, 2.5/2573=1 HG2 ARG 70 - QD2 LEU 89 lone 9 94 - 9 - 2574=2, 1.8/2572=1 QE MET 83 - QD2 LEU 345 lone 8 87 - 9 - 1636=2 QE MET 83 - QD2 LEU 45 lone 7 87 - 8 - 1636=2 HG2 ARG 70 - QD2 LEU 345 lone 5 97 - 6 - QD LYS 80 - QD2 LEU 389 lone 5 90 - 6 - HB2 LEU 86 - QD2 LEU 345 lone 5 98 - 5 - HB2 LEU 86 - QD2 LEU 45 lone 5 98 - 5 - HG2 ARG 70 - QD2 LEU 45 lone 5 97 - 5 - QE MET 83 - QD2 LEU 389 lone 5 83 - 6 - 1636=1, 1636/8.3=1 QD LYS 80 - QD2 LEU 89 lone 5 90 - 6 - QE MET 83 - QD2 LEU 89 lone 5 83 - 6 - 1636=1, 1636/8.4=1 QB ARG 48 - QD2 LEU 345 lone 5 65 - 8 - 3.2/1954=3 QB ARG 48 - QD2 LEU 45 lone 5 65 - 8 - 3.2/1954=3 HG3 PRO 109 - QD2 LEU 345 lone 2 99 - 2 - HG3 PRO 109 - QD2 LEU 45 lone 2 99 - 2 - HG3 PRO 109 - QD2 LEU 389 lone 2 97 - 2 - HG3 PRO 109 - QD2 LEU 89 lone 2 97 - 2 - HB2 ARG 108 - QD2 LEU 389 lone 1 96 - 1 - HB2 ARG 108 - QD2 LEU 89 lone 1 96 - 1 - HB2 ARG 108 - QD2 LEU 345 lone 1 99 - 1 - HG2 ARG 78 - QD2 LEU 345 lone 1 95 - 1 - HB2 ARG 108 - QD2 LEU 45 lone 1 99 - 1 - HG2 ARG 78 - QD2 LEU 45 lone 1 95 - 1 - HG2 ARG 78 - QD2 LEU 389 lone 1 91 - 1 - HG2 ARG 78 - QD2 LEU 89 lone 1 91 - 1 - QB ARG 48 - QD2 LEU 389 lone 1 62 - 1 - QB ARG 48 - QD2 LEU 89 lone 1 62 - 1 - HG3 ARG 103 - QD2 LEU 389 lone 1 92 - 1 - HG3 ARG 103 - QD2 LEU 89 lone 1 92 - 1 - HG3 ARG 103 - QD2 LEU 345 lone 1 96 - 1 - HG3 ARG 103 - QD2 LEU 45 lone 1 96 - 1 - HG3 ARG 123 - QD2 LEU 389 lone 1 98 - 1 - HG3 ARG 123 - QD2 LEU 89 lone 1 98 - 1 - HG3 ARG 123 - QD2 LEU 345 lone 0 100 - 0 - HG3 ARG 123 - QD2 LEU 45 lone 0 100 - 0 - ?HB3 LEU 73 - QD2 LEU 345 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 89 lone 0 26 - 0 - ?HB3 LEU 73 - QD2 LEU 389 lone 0 26 - 0 - Peak 1946 from c13no.peaks (0.74, 1.39, 42.19 ppm; 3.44 A): 2 out of 12 assignments used, quality = 0.95: QD2 LEU 45 + HB3 LEU 45 OK 89 89 - 100 - 3.1=100 QD2 LEU 45 + HB3 LEU 345 OK 57 89 - 65 - 2.1/1947=8, 1942=8, 2.1/47=6, 3.1/45=5...(32) QD2 LEU 89 - HB3 LEU 345 OK 28 98 - 29 - 2.1/1947=4, 1942=3, 1937/3.0=2, 2.1/45=2...(10) QD2 LEU 89 - HB3 LEU 45 OK 28 98 - 28 - 2.1/1947=3, 1942=3, 1937/3.0=2, 2.1/45=2...(9) QD1 LEU 87 - HB3 LEU 345 OK 14 99 - 14 - 3123/3.0=2, 4.6/1869=1, 3117/1.8=1, 690/4.0=1 QD1 LEU 87 - HB3 LEU 45 OK 14 99 - 14 - 3123/3.0=2, 4.6/1869=1, 3117/1.8=1, 690/4.0=1 QD1 LEU 84 - HB3 LEU 345 OK 12 99 - 12 - 816/3.0=2, 2.3/45=1 QD1 LEU 84 - HB3 LEU 45 OK 11 99 - 11 - 816/3.0=2, 2.3/45=1 QD1 LEU 65 - HB3 LEU 45 OK 11 99 - 11 - 2398/8.6=2, 690/4.0=1, 671/4.6=1 QD1 LEU 65 - HB3 LEU 345 OK 10 99 - 11 - 690/4.0=1, 2398/8.9=1, 671/4.6=1 ?HB3 LEU 73 - HB3 LEU 345 lone 3 96 - 3 - ?HB3 LEU 73 - HB3 LEU 45 lone 3 96 - 3 - Peak 1947 from c13no.peaks (0.82, 1.39, 42.19 ppm; 3.33 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 45 + HB3 LEU 45 OK 100 100 - 100 - 3.1=100 QD1 LEU 45 + HB3 LEU 345 OK 66 100 - 66 - 1939=10, 2.1/1942=7, 688/4.0=6, 2.1/47=6...(33) QD1 LEU 89 - HB3 LEU 345 OK 28 99 - 28 - 2.1/1946=3, 1939=3, 1938/3.0=2, 3179/1.8=2...(9) QD1 LEU 89 - HB3 LEU 45 OK 27 99 - 27 - 2.1/1946=3, 1939=3, 1938/3.0=2, 3179/1.8=2...(9) QD2 LEU 93 - HB3 LEU 345 OK 20 73 - 28 - 3253=3, 2.1/3252=3, 3266/1.8=3, ~3270=2...(11) QD2 LEU 93 - HB3 LEU 45 OK 20 73 - 27 - 3253=3, 2.1/3252=3, 3266/1.8=3, ~3270=2...(11) HG LEU 73 - HB3 LEU 345 lone 4 57 - 7 - HG LEU 73 - HB3 LEU 45 lone 4 57 - 7 - ?HB3 LEU 73 - HB3 LEU 345 lone 1 99 - 1 - ?HB3 LEU 73 - HB3 LEU 45 lone 1 99 - 1 - Peak 1948 from c13no.peaks (4.04, 0.82, 25.73 ppm; 3.33 A): 6 out of 28 assignments used, quality = 0.83: HA ALA 43 + QD1 LEU 345 OK 41 99 - 42 - 1581=12, 1868/3.1=5, 1583/3.1=4, 2.1/1940=4...(15) HA ALA 43 + QD1 LEU 45 OK 39 99 - 40 - 1581=11, 1868/3.1=5, 2.1/1940=4, 1578/4.5=4...(14) HA GLU 90 + QD1 LEU 89 OK 19 61 - 31 - 6.1=16, ~1145=4, 5.3/364=4, ~3186=3...(7) HA ALA 42 + QD1 LEU 45 OK 17 83 - 21 - 1581=5, 5.3/1581=3, 3.6/1951=3, 3.0/1951=2...(9) HA ALA 42 + QD1 LEU 345 OK 17 83 - 21 - 1581=5, 5.3/1581=3, 3.6/1951=3, 3.0/1951=2...(9) HA GLU 90 + QD1 LEU 389 OK 16 61 - 26 - ~1145=4, 5.3/364=3, 3208/4.9=3, 374/6.0=3...(13) HA GLU 90 - QD1 LEU 345 lone 8 100 - 8 - 1868/3.1=2, 1875/3.1=1, 5.3/364=1 HA GLU 90 - QD1 LEU 45 lone 8 100 - 8 - 1868/3.1=2, 1875/3.1=1, 5.3/364=1 HA ALA 43 - QD1 LEU 389 lone 3 58 - 5 - 1581=2 HA ALA 43 - QD1 LEU 89 lone 3 58 - 5 - 1581=1 HA LEU 96 - QD1 LEU 345 lone 1 65 - 2 - HA LEU 96 - QD1 LEU 45 lone 1 65 - 2 - HA LEU 68 - QD1 LEU 389 lone 1 31 - 5 - HA LEU 68 - QD1 LEU 89 lone 1 31 - 4 - HA ALA 42 - QD1 LEU 389 lone 1 44 - 3 - HA ALA 42 - QD1 LEU 89 lone 1 44 - 2 - HA3 GLY 39 - QD1 LEU 45 lone 1 76 - 1 - HA3 GLY 39 - QD1 LEU 345 lone 1 76 - 1 - HA LEU 68 - QD1 LEU 345 lone 1 63 - 2 - HA LEU 68 - QD1 LEU 45 lone 1 63 - 2 - HA LEU 96 - QD1 LEU 389 lone 1 33 - 3 - HA LEU 96 - QD1 LEU 89 lone 1 33 - 3 - HA3 GLY 39 - QD1 LEU 389 lone 1 39 - 2 - HA3 GLY 39 - QD1 LEU 89 lone 1 39 - 2 - HA ILE 100 - QD1 LEU 345 lone 0 60 - 1 - HA ILE 100 - QD1 LEU 45 lone 0 60 - 1 - HA ILE 100 - QD1 LEU 389 lone 0 30 - 1 - HA ILE 100 - QD1 LEU 89 lone 0 30 - 1 - Peak 1949 from c13no.peaks (8.11, 1.61, 27.30 ppm; 3.71 A): 3 out of 20 assignments used, quality = 0.94: H LEU 45 + HG LEU 45 OK 73 100 - 73 - 5.2=35, 688/2.1=15, 687/3.0=10, 685/3.0=9...(15) H LEU 45 + HG LEU 345 OK 68 100 - 68 - 688/2.1=12, 686=9, 687/3.0=7, 685/3.0=7...(30) H LEU 62 + HG LEU 45 OK 27 97 - 28 - 884/3.0=4, 883/3.0=3, 1950/2.1=3, 1953/2.1=3...(9) H LEU 62 - HG LEU 345 OK 27 97 - 28 - 884/3.0=4, 883/3.0=3, 1950/2.1=3, 1953/2.1=3...(10) H LEU 93 - HG LEU 45 OK 16 71 - 23 - 3.0/3274=3, 1870/3.0=2, 1950/2.1=2, 1953/2.1=2...(9) H LEU 93 - HG LEU 345 OK 16 71 - 23 - 3.0/3274=3, 1870/3.0=2, 1950/2.1=2, 1953/2.1=2...(8) H GLN 64 - HG LEU 45 lone 7 83 - 8 - H GLN 64 - HG LEU 345 lone 7 83 - 8 - H LEU 45 - QG ARG 374 lone 6 60 - 9 - 691/6.9=4, 682/5.9=1 H LEU 45 - QG ARG 74 lone 5 60 - 9 - 691/6.6=4 H ALA 102 - QG ARG 74 lone 2 32 - 7 - ~1589=2 H ALA 102 - QG ARG 374 lone 2 32 - 7 - ~1589=2 H LEU 62 - QG ARG 74 lone 2 54 - 4 - H LEU 62 - QG ARG 374 lone 2 54 - 3 - H LEU 93 - QG ARG 374 lone 2 35 - 5 - H LEU 93 - QG ARG 74 lone 2 35 - 5 - H GLN 64 - QG ARG 374 lone 1 43 - 2 - H GLN 64 - QG ARG 74 lone 1 43 - 2 - H ALA 102 - HG LEU 45 lone 0 65 - 1 - H ALA 102 - HG LEU 345 lone 0 65 - 1 - Peak 1950 from c13no.peaks (8.12, 0.82, 25.73 ppm; 4.02 A): 2 out of 16 assignments used, quality = 0.97: H LEU 45 + QD1 LEU 45 OK 89 100 - 90 - 4.5=72, 1949/2.1=11, 687/3.1=10, 685/3.1=9...(20) H LEU 45 + QD1 LEU 345 OK 76 100 - 77 - 688=18, 1949/2.1=10, 687/3.1=8, 125/5.0=8...(34) H LEU 62 - QD1 LEU 345 OK 33 100 - 34 - 884/3.1=4, 1949/2.1=4, 883/3.1=4, 1953/2.1=3...(15) H LEU 62 - QD1 LEU 45 OK 33 100 - 33 - 884/3.1=4, 1949/2.1=4, 883/3.1=4, 1953/2.1=3...(14) H LEU 93 - QD1 LEU 345 OK 22 85 - 26 - 1870/3.1=3, 1949/2.1=2, ~3274=2, 1953/2.1=2...(13) H LEU 93 - QD1 LEU 45 OK 22 85 - 26 - 1870/3.1=3, 1949/2.1=2, ~3274=2, 1953/2.1=2...(12) H LEU 45 - QD1 LEU 89 OK 12 60 - 20 - 688=4, 4.0/1947=3, 690/2.1=2, 2.9/749=2...(7) H LEU 45 - QD1 LEU 389 OK 12 60 - 20 - 688=4, 4.0/1947=3, 690/2.1=2, 2.9/749=2...(7) H GLN 64 - QD1 LEU 345 poor 10 93 - 10 - 1870/3.1=1, 1953/2.1=1, 1844/6.2=1 H GLN 64 - QD1 LEU 45 poor 9 93 - 10 - 1870/3.1=1, 1953/2.1=1 H LEU 62 - QD1 LEU 389 poor 9 60 - 14 - 885/3.1=2, 3197/2.1=2, 176/4.9=1, 3.0/749=1 H LEU 62 - QD1 LEU 89 poor 8 60 - 14 - 885/3.1=2, 3197/2.1=2, 176/4.8=1, 3.0/749=1 H GLN 64 - QD1 LEU 389 lone 4 52 - 7 - 180/4.9=2, 3197/2.1=1 H GLN 64 - QD1 LEU 89 lone 4 52 - 7 - 180/4.8=2, 3197/2.1=1 H LEU 93 - QD1 LEU 389 lone 3 45 - 8 - 3197/2.1=1, 1863/8.6=1 H LEU 93 - QD1 LEU 89 lone 3 45 - 7 - 3197/2.1=1, 1863/8.8=1 Peak 1951 from c13no.peaks (7.88, 0.82, 25.73 ppm; 4.63 A): 6 out of 20 assignments used, quality = 0.79: H ALA 43 + QD1 LEU 45 OK 31 68 - 46 - 2.9/1581=12, ~1868=5, 2.9/1940=5, 3.6/1581=5...(14) H ALA 43 + QD1 LEU 345 OK 31 68 - 46 - 2.9/1581=12, ~1868=6, 3.6/1581=5, 2.9/1940=5...(15) H ALA 42 + QD1 LEU 45 OK 21 98 - 21 - 3.0/1581=6, 6.5/1581=5, 579/7.0=5, 5.8/1940=3...(6) H ALA 42 + QD1 LEU 345 OK 20 98 - 20 - 3.0/1581=6, 6.5/1581=5, 579/7.4=3, 5.8/1940=2...(6) H GLU 85 + QD1 LEU 389 OK 16 54 - 30 - 1089/6.2=7, 385/3.7=5, 1088/3.1=4, 1091/2.1=3...(10) H GLU 85 + QD1 LEU 89 OK 15 54 - 27 - 1089/6.5=6, 385/4.0=4, 1088/3.1=4, 1091/2.1=3...(10) H GLU 85 - QD1 LEU 345 lone 7 96 - 8 - 1091/2.1=1, 386/3.9=1 H GLU 85 - QD1 LEU 45 lone 7 96 - 7 - 1091/2.1=1 H VAL 119 - QD1 LEU 389 lone 4 45 - 8 - 584/3.7=2, 1308/6.0=2, 1309/3.1=1 H VAL 119 - QD1 LEU 89 lone 3 45 - 7 - 584/4.0=2, 1308/6.2=1, 1309/3.1=1 H ALA 43 - QD1 LEU 89 lone 2 35 - 5 - 2.9/1581=1 H ALA 43 - QD1 LEU 389 lone 2 35 - 5 - 2.9/1581=2 H ALA 42 - QD1 LEU 89 lone 2 57 - 3 - H ALA 42 - QD1 LEU 389 lone 2 57 - 3 - HE21 GLN 71 - QD1 LEU 345 lone 2 81 - 2 - HE21 GLN 71 - QD1 LEU 389 lone 1 42 - 3 - HE21 GLN 71 - QD1 LEU 45 lone 1 81 - 2 - HE21 GLN 71 - QD1 LEU 89 lone 1 42 - 3 - H VAL 119 - QD1 LEU 345 lone 1 85 - 1 - H VAL 119 - QD1 LEU 45 lone 1 85 - 1 - Peak 1952 from c13no.peaks (7.55, 0.82, 25.73 ppm; 4.45 A): 2 out of 8 assignments used, quality = 0.98: H ARG 46 + QD1 LEU 45 OK 91 100 - 91 - 5.0=70, 667/3.1=15, 125/4.5=12, 1955/2.1=11...(22) H ARG 46 + QD1 LEU 345 OK 78 100 - 79 - 669=14, 667/3.1=12, 125/4.8=11, 1955/2.1=9...(27) H LEU 87 - QD1 LEU 345 OK 16 78 - 20 - 1869/3.1=3, 1872/3.1=2, 1956/3.9=2, 125/4.8=2 H LEU 87 - QD1 LEU 45 OK 16 78 - 20 - 1869/3.1=3, 1872/3.1=2, 1956/4.0=2, 125/4.5=2 H LEU 87 - QD1 LEU 389 OK 15 41 - 36 - 376/6.4=5, 1107/6.2=5, 366/4.7=5, 369/7.2=5...(12) H LEU 87 - QD1 LEU 89 OK 13 41 - 33 - 376/6.4=5, 1107/6.5=5, 369/7.4=4, 366/4.8=4...(12) H ARG 46 - QD1 LEU 389 OK 11 60 - 18 - 669=3, 4.6/1947=3, 5.0/1938=2, 4.6/688=2...(6) H ARG 46 - QD1 LEU 89 OK 11 60 - 18 - 669=3, 4.6/1947=3, 5.0/1938=2, 4.6/688=2...(6) Peak 1953 from c13no.peaks (8.12, 0.73, 23.40 ppm; 3.84 A): 2 out of 16 assignments used, quality = 0.96: H LEU 45 + QD2 LEU 45 OK 85 100 - 85 - 4.5=64, 688/2.1=16, 1949/2.1=10, 687/3.1=10...(16) H LEU 45 + QD2 LEU 345 OK 70 100 - 70 - 688/2.1=13, 1949/2.1=9, 687/3.1=7, 125/5.0=7...(31) H LEU 62 - QD2 LEU 345 OK 34 100 - 34 - 884/3.1=4, 1949/2.1=4, 883/3.1=3, 1950/2.1=3...(15) H LEU 62 - QD2 LEU 45 OK 33 100 - 33 - 884/3.1=4, 1949/2.1=4, 883/3.1=3, 1950/2.1=3...(15) H LEU 93 - QD2 LEU 345 OK 22 85 - 26 - 1870/3.1=2, 4.5/3200=2, 1949/2.1=2, 1950/2.1=2...(11) H LEU 93 - QD2 LEU 45 OK 22 85 - 26 - 1870/3.1=2, 4.5/3200=2, 1949/2.1=2, 1950/2.1=2...(11) H LEU 45 - QD2 LEU 89 OK 17 98 - 18 - 688/2.1=3, 4.0/1946=2, 690=2, 2.9/750=2...(6) H LEU 62 - QD2 LEU 389 OK 17 98 - 18 - 885/3.1=2, 3195/2.1=1, 176/4.9=1, 3.0/764=1 H LEU 45 - QD2 LEU 389 OK 17 98 - 18 - 688/2.1=3, 4.0/1946=2, 690=2, 2.9/750=2...(6) H LEU 62 - QD2 LEU 89 OK 17 98 - 17 - 885/3.1=2, 3195/2.1=1, 176/4.8=1, 3.0/764=1 H LEU 93 - QD2 LEU 389 OK 13 81 - 16 - 4.5/3200=3, 4.4/3185=2, 3.6/3230=1, 4.7/1170=1 H LEU 93 - QD2 LEU 89 OK 13 81 - 16 - 4.5/3200=3, 4.4/3185=2, 3.6/3230=1, 4.7/1170=1 H GLN 64 - QD2 LEU 345 OK 11 93 - 12 - 4.6/906=1, 1870/3.1=1 H GLN 64 - QD2 LEU 45 OK 11 93 - 12 - 4.6/906=1, 1870/3.1=1 H GLN 64 - QD2 LEU 389 OK 11 90 - 12 - 180/4.9=1 H GLN 64 - QD2 LEU 89 OK 10 90 - 12 - 180/4.8=1 Peak 1954 from c13no.peaks (8.37, 0.73, 23.40 ppm; 4.85 A): 2 out of 16 assignments used, quality = 0.67: H ARG 48 + QD2 LEU 345 OK 44 100 - 44 - 748=11, 1958/3.9=10, 136/7.6=5, 745/6.2=4...(12) H ARG 48 + QD2 LEU 45 OK 41 100 - 42 - 748=11, 1958/4.0=9, 136/7.6=6, 137/8.1=5...(10) H ARG 74 - QD2 LEU 345 poor 9 76 - 12 - 4.6/1933=1, 1958/3.9=1, 4.8/2680=1 H ARG 74 - QD2 LEU 45 poor 9 76 - 11 - 4.6/1933=1, 1958/4.0=1, 4.8/2680=1 H ARG 48 - QD2 LEU 389 lone 9 98 - 9 - 748=2, 5.0/304=1 H ARG 48 - QD2 LEU 89 lone 9 98 - 9 - 748=2, 5.0/304=1 H ARG 74 - QD2 LEU 389 poor 8 72 - 11 - 4.6/1933=1 H ARG 74 - QD2 LEU 89 poor 8 72 - 11 - 4.6/1933=1 H ASP 120 - QD2 LEU 389 lone 5 83 - 6 - 624/3.7=2 H ASP 120 - QD2 LEU 89 lone 5 83 - 6 - 624/4.0=2 H ASP 120 - QD2 LEU 345 lone 4 87 - 4 - H ASP 120 - QD2 LEU 45 lone 4 87 - 4 - H ALA 55 - QD2 LEU 345 lone 1 63 - 2 - H ALA 55 - QD2 LEU 45 lone 1 63 - 2 - H ALA 55 - QD2 LEU 389 lone 1 59 - 1 - H ALA 55 - QD2 LEU 89 lone 1 59 - 1 - Peak 1955 from c13no.peaks (7.54, 0.73, 23.40 ppm; 4.56 A): 2 out of 8 assignments used, quality = 0.98: H ARG 46 + QD2 LEU 45 OK 93 100 - 93 - 5.0=75, 667/3.1=16, 1952/2.1=14, 125/4.5=12...(19) H ARG 46 + QD2 LEU 345 OK 77 100 - 77 - 667/3.1=13, 1952/2.1=12, 125/4.8=11, 665/3.1=8...(27) H LEU 87 - QD2 LEU 389 OK 29 62 - 47 - 376/6.4=5, 1107/6.2=5, 369/7.2=4, 366/4.7=4...(22) H LEU 87 - QD2 LEU 89 OK 25 62 - 40 - 376/6.4=4, 369/7.4=4, 1107/6.5=4, 366/4.8=4...(18) H ARG 46 - QD2 LEU 389 OK 17 98 - 17 - 4.6/1946=3, 669/2.1=2, 5.0/1937=2, 3.6/750=2...(7) H ARG 46 - QD2 LEU 89 OK 17 98 - 17 - 4.6/1946=3, 669/2.1=2, 5.0/1937=2, 3.6/750=2...(7) H LEU 87 - QD2 LEU 345 OK 16 65 - 24 - 1869/3.1=3, 1952/2.1=2, 1872/3.1=2, 125/4.8=2...(7) H LEU 87 - QD2 LEU 45 OK 16 65 - 24 - 1869/3.1=3, 1952/2.1=2, 125/4.5=2, 1872/3.1=2...(7) Peak 1956 from c13no.peaks (7.56, 3.76, 58.37 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.98: H ARG 46 + HA LEU 45 OK 90 90 - 100 - 3.6=100 H ARG 46 + HA LEU 345 OK 75 90 - 83 - 125/3.0=17, 1869/3.0=12, 660=10, 1872/3.0=9...(30) H LEU 87 - HA LEU 345 OK 33 97 - 33 - 1869/3.0=4, 125/3.0=3, 1872/3.0=3, 4.6/3123=2...(13) H LEU 87 - HA LEU 45 OK 33 97 - 33 - 1869/3.0=4, 125/2.9=3, 1872/3.0=3, 4.6/3123=2...(14) H ARG 46 - HA LEU 362 OK 21 69 - 30 - 1872/2.9=3, 667/3.7=3, 126/2.9=3, 660=3...(11) H ARG 46 - HA LEU 62 OK 20 69 - 29 - 1872/3.0=3, 126/3.0=3, 667/4.3=3, 660=3...(11) H LEU 87 - HA LEU 362 OK 17 78 - 21 - 1103/4.0=4, 4.6/3123=2, 4.6/3124=2, 1872/2.9=2...(8) H LEU 87 - HA LEU 62 OK 16 78 - 21 - 1103/4.0=4, 4.6/3123=2, 4.6/3124=2, 1872/3.0=2...(8) Peak 1957 from c13no.peaks (8.12, 3.76, 58.37 ppm; 3.67 A): 4 out of 16 assignments used, quality = 1.00: H LEU 45 + HA LEU 45 OK 100 100 - 100 - 2.9=100 H LEU 62 + HA LEU 62 OK 82 82 - 100 - 3.0=100 H LEU 45 + HA LEU 345 OK 66 100 - 67 - 125/3.6=10, 681=10, 688/3.9=8, 687/3.0=7...(31) H LEU 62 + HA LEU 362 OK 50 82 - 62 - 889/4.0=8, 885/2.9=8, 176/3.6=8, 884/3.7=7...(22) H GLN 64 - HA LEU 62 OK 35 72 - 48 - 6.5=18, 180/3.6=8, 911/5.0=8, 393/5.4=3...(17) H LEU 62 - HA LEU 45 OK 30 100 - 30 - 884/3.0=4, 883/3.0=3, 1949/3.7=2, 126/3.6=2...(10) H LEU 62 - HA LEU 345 OK 30 100 - 30 - 884/3.0=4, 883/3.0=3, 126/3.6=2, 1949/4.3=2...(10) H GLN 64 - HA LEU 362 OK 27 72 - 38 - 180/3.6=7, 911/4.3=6, 4.6/391=3, 1877/2.9=2...(17) H LEU 93 - HA LEU 345 OK 23 85 - 27 - 443=3, 1870/3.0=2, 4.0/392=1, 4.0/871=1...(11) H LEU 93 - HA LEU 45 OK 23 85 - 27 - 443=3, 1870/3.0=2, 4.0/392=1, 4.0/871=1...(11) H LEU 45 - HA LEU 362 OK 21 82 - 26 - 681=3, 685/2.9=3, 687/3.7=2, 4.0/755=2...(9) H LEU 45 - HA LEU 62 OK 21 82 - 25 - 681=3, 685/3.0=3, 687/4.3=2, 4.0/755=2...(9) H LEU 93 - HA LEU 362 OK 16 64 - 25 - 1173/4.0=3, 1877/2.9=2, 179/3.6=1, 4.5/1852=1...(10) H LEU 93 - HA LEU 62 OK 16 64 - 25 - 1173/4.0=3, 1877/3.0=1, 4.5/1852=1, 179/3.6=1...(10) H GLN 64 - HA LEU 45 OK 11 93 - 12 - H GLN 64 - HA LEU 345 OK 11 93 - 12 - 907/5.3=1 Peak 1958 from c13no.peaks (8.37, 3.76, 58.37 ppm; 4.47 A): 2 out of 16 assignments used, quality = 0.58: H ARG 48 + HA LEU 345 OK 36 100 - 36 - 1954/3.9=7, 136/6.9=5, 4.6/759=5, 745/5.3=4...(12) H ARG 48 + HA LEU 45 OK 34 100 - 34 - 136/7.0=6, 1954/4.0=6, 4.6/759=5, 745/5.4=4...(12) H ARG 74 - HA LEU 345 lone 5 76 - 7 - 1954/3.9=1 H ARG 74 - HA LEU 45 lone 5 76 - 6 - 1954/4.0=1 H ARG 48 - HA LEU 362 lone 5 82 - 6 - H ARG 48 - HA LEU 62 lone 5 82 - 6 - H ARG 74 - HA LEU 362 lone 4 56 - 7 - 1002/4.0=2, 5.5/147=1 H ARG 74 - HA LEU 62 lone 4 56 - 7 - 1002/4.0=2, 5.5/147=1 H ASP 120 - HA LEU 345 lone 3 87 - 4 - H ALA 55 - HA LEU 362 lone 3 45 - 6 - ~874=2, 153/3.6=1, ~2114=1 H ALA 55 - HA LEU 62 lone 3 45 - 6 - ~874=2, ~2114=1, 153/3.6=1 H ASP 120 - HA LEU 45 lone 3 87 - 3 - H ALA 55 - HA LEU 345 lone 1 63 - 2 - H ALA 55 - HA LEU 45 lone 1 63 - 1 - H ASP 120 - HA LEU 62 lone 1 66 - 1 - H ASP 120 - HA LEU 362 lone 1 66 - 1 - Peak 1959 from c13no.peaks (7.55, 3.98, 60.00 ppm; 3.79 A): 2 out of 8 assignments used, quality = 1.00: H ARG 46 + HA ARG 46 OK 100 100 - 100 - 3.0=100 H ARG 46 + HA ARG 346 OK 74 100 - 75 - 1960/2.5=13, 397/3.6=11, 659=10, 1961/3.3=9...(28) H LEU 87 - HA ARG 46 poor 9 76 - 12 - 397/3.6=2, 1960/2.5=1, 1961/3.3=1, 1956/5.4=1...(6) H LEU 87 - HA ARG 346 poor 9 76 - 11 - 397/3.6=2, 1960/2.5=1, 1961/3.3=1, 1956/5.4=1 H ARG 46 - HA GLN 359 lone 1 58 - 2 - H ARG 46 - HA GLN 59 lone 1 58 - 2 - H LEU 87 - HA GLN 359 lone 1 37 - 2 - H LEU 87 - HA GLN 59 lone 1 37 - 2 - Peak 1960 from c13no.peaks (7.55, 1.92, 30.92 ppm; 3.55 A): 2 out of 8 assignments used, quality = 1.00: H ARG 46 + QB ARG 46 OK 100 100 - 100 - 3.3=100 H ARG 46 + QB ARG 346 OK 78 100 - 79 - 664=14, 1959/2.5=11, 1961/2.1=11, 397/4.0=8...(36) H LEU 87 - QB ARG 346 poor 9 76 - 11 - 1961/2.1=2, 1959/2.5=1, 397/4.0=1, 1962/2.2=1 H LEU 87 - QB ARG 46 poor 9 76 - 11 - 1961/2.1=2, 1959/2.5=1, 1962/2.1=1, 397/4.0=1 H ARG 46 - HB3 ARG 403 lone 3 61 - 6 - H ARG 46 - HB3 ARG 103 lone 3 61 - 5 - H LEU 87 - HB3 ARG 103 lone 2 40 - 4 - H LEU 87 - HB3 ARG 403 lone 2 40 - 4 - Peak 1961 from c13no.peaks (7.55, 1.65, 28.60 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.98: H ARG 46 + QG ARG 46 OK 92 97 - 94 - 4.3=85, 664/2.1=17, 397/4.4=13, 1962/2.1=11...(19) H ARG 46 + QG ARG 346 OK 76 97 - 79 - 1960/2.1=16, 3.3/56=12, 3.0/52=12, 1959/3.3=11...(28) H LEU 87 - QG ARG 46 OK 12 90 - 13 - 1962/2.1=2, 1960/2.1=2, 1959/3.3=1, 397/4.4=1...(6) H LEU 87 - QG ARG 346 OK 11 90 - 12 - 1962/2.1=2, 1960/2.1=2, 397/4.3=2, 1959/3.3=1 Peak 1962 from c13no.peaks (7.56, 3.25, 43.81 ppm; 4.56 A): 2 out of 8 assignments used, quality = 0.95: H ARG 46 + QD ARG 46 OK 80 90 - 88 - 5.2=68, 1961/2.1=20, 664/2.1=16, 397/5.5=11...(16) H ARG 46 + QD ARG 346 OK 74 90 - 83 - 1961/2.1=16, 1960/2.2=15, 661=10, 4.3/1968=10...(26) H LEU 87 - QD ARG 46 OK 14 97 - 14 - 1961/2.1=3, 1960/2.1=2, 1956/6.9=1, 397/5.5=1...(7) H LEU 87 - QD ARG 346 OK 13 97 - 14 - 1961/2.1=2, 1960/2.2=2, 397/5.6=1, 1956/7.3=1 H LEU 87 - QD ARG 103 OK 10 93 - 11 - 4.7/3061=2, 3.6/3552=2, 4.7/4008=2, 375/4.0=1 H LEU 87 - QD ARG 403 OK 10 93 - 11 - 4.7/3061=2, 3.6/3552=2, 4.7/4008=2, 375/4.2=1 H ARG 46 - QD ARG 403 lone 7 85 - 8 - H ARG 46 - QD ARG 103 lone 7 85 - 8 - Peak 1963 from c13no.peaks (7.37, 3.25, 43.81 ppm; 4.24 A): 4 out of 28 assignments used, quality = 0.96: H ARG 103 + QD ARG 103 OK 74 90 - 83 - 5.1=59, 3568/3.3=11, 3.0/3552=10, 3562/2.5=9...(17) H ARG 103 + QD ARG 403 OK 51 90 - 58 - 3.0/3552=5, 3568/3.3=5, 3562/2.5=5, 4.0/449=5...(28) H ILE 100 + QD ARG 403 OK 46 95 - 49 - 3.0/3551=6, 3562/2.5=5, 3568/3.3=4, ~3549=4...(23) H ILE 100 + QD ARG 103 OK 45 95 - 48 - 3.0/3551=6, 3562/2.5=5, 3568/3.3=4, ~3549=3...(22) QE PHE 47 - QD ARG 346 OK 24 100 - 24 - 313/2.2=4, 100/7.2=3, 309/7.8=2, 2.2/297=2...(12) QE PHE 47 - QD ARG 46 OK 20 100 - 20 - 313/2.1=5, 309/8.1=3, 2.2/297=2, 9.0/1962=2...(8) QE PHE 47 - QD ARG 403 OK 14 97 - 15 - 313/3.3=2, 3562/2.5=2, 3568/3.3=1, 98/5.6=1 QE PHE 47 - QD ARG 103 OK 14 97 - 14 - 313/3.3=2, 3562/2.5=1, 3568/3.3=1, 98/5.5=1 HZ2 TRP 72 - QD ARG 403 lone 9 96 - 9 - HZ2 TRP 72 - QD ARG 103 lone 9 96 - 9 - H TRP 72 - QD ARG 403 poor 8 68 - 12 - 4.6/274=1, 4.5/3561=1, 3568/3.3=1 H TRP 72 - QD ARG 103 poor 8 68 - 12 - 4.6/274=1, 4.5/3561=1, 3568/3.3=1 H ARG 103 - QD ARG 346 lone 6 95 - 6 - H ARG 103 - QD ARG 46 lone 6 95 - 6 - H GLU 67 - QD ARG 403 lone 6 82 - 7 - H GLU 67 - QD ARG 103 lone 5 82 - 6 - H ILE 100 - QD ARG 346 lone 4 99 - 4 - H ILE 100 - QD ARG 46 lone 4 99 - 4 - HZ2 TRP 72 - QD ARG 346 lone 4 100 - 4 - HZ2 TRP 72 - QD ARG 46 lone 3 100 - 3 - H GLU 67 - QD ARG 346 lone 3 87 - 4 - H GLU 67 - QD ARG 46 lone 3 87 - 4 - H TRP 72 - QD ARG 346 lone 2 73 - 3 - H TRP 72 - QD ARG 46 lone 2 73 - 3 - HH2 TRP 72 - QD ARG 403 lone 2 58 - 3 - HH2 TRP 72 - QD ARG 103 lone 2 58 - 3 - HH2 TRP 72 - QD ARG 346 lone 1 63 - 1 - HH2 TRP 72 - QD ARG 46 lone 1 63 - 1 - Peak 1964 from c13no.peaks (3.24, 1.65, 28.60 ppm; 3.37 A): 2 out of 18 assignments used, quality = 0.99: QD ARG 46 + QG ARG 46 OK 97 97 - 100 - 2.1=100 QD ARG 46 + QG ARG 346 OK 59 97 - 60 - 1968=14, 2.1/56=12, ~56=6, 1967/2.1=6...(16) HB2 PHE 47 - QG ARG 346 OK 16 60 - 26 - 5.9/52=3, 1971/4.3=3, 6.3/56=3, 57/2.1=2...(14) HB2 PHE 47 - QG ARG 46 OK 15 60 - 25 - 7.2=10, 7.1/1961=3, 57/2.1=2, 53/3.3=2...(9) HB2 PHE 50 - QG ARG 346 lone 8 92 - 9 - ~277=1 HB2 PHE 50 - QG ARG 46 lone 8 92 - 8 - ~277=1 QD ARG 103 - QG ARG 346 lone 5 100 - 5 - 1968=1 QD ARG 103 - QG ARG 46 lone 5 100 - 5 - 1968=1 HA LEU 73 - QG ARG 346 lone 5 98 - 5 - HA LEU 73 - QG ARG 46 lone 4 98 - 4 - HD2 ARG 108 - QG ARG 346 lone 3 65 - 4 - HD2 ARG 70 - QG ARG 346 lone 2 90 - 3 - HD2 ARG 70 - QG ARG 46 lone 2 90 - 2 - HD2 ARG 108 - QG ARG 46 lone 2 65 - 3 - HD3 PRO 97 - QG ARG 346 lone 2 99 - 2 - HD3 PRO 97 - QG ARG 46 lone 2 99 - 2 - QD ARG 124 - QG ARG 346 lone 0 76 - 0 - QD ARG 124 - QG ARG 46 lone 0 76 - 0 - Peak 1965 from c13no.peaks (1.94, 1.65, 28.60 ppm; 2.77 A): 2 out of 24 assignments used, quality = 0.98: QB ARG 46 + QG ARG 46 OK 97 97 - 100 - 2.1=100 QB ARG 46 + QG ARG 346 OK 56 97 - 58 - 56=12, 2.1/1968=8, 2.5/52=6, 3.3/1961=5...(26) HB2 LEU 93 - QG ARG 346 lone 5 100 - 5 - HB2 LEU 93 - QG ARG 46 lone 5 100 - 5 - HG LEU 122 - QG ARG 346 lone 4 100 - 4 - HG LEU 122 - QG ARG 46 lone 4 100 - 4 - HB3 ARG 103 - QG ARG 346 lone 3 85 - 4 - HB3 ARG 103 - QG ARG 46 lone 3 85 - 4 - HB2 LEU 65 - QG ARG 346 lone 3 97 - 3 - HB2 LEU 65 - QG ARG 46 lone 3 97 - 3 - HG LEU 118 - QG ARG 346 lone 2 100 - 2 - HB2 ARG 74 - QG ARG 346 lone 2 93 - 2 - HB3 PRO 112 - QG ARG 346 lone 2 65 - 3 - HG LEU 118 - QG ARG 46 lone 2 100 - 2 - HB3 PRO 112 - QG ARG 46 lone 2 65 - 3 - HB2 ARG 74 - QG ARG 46 lone 2 93 - 2 - HB3 GLU 125 - QG ARG 346 lone 2 100 - 2 - HB3 GLU 125 - QG ARG 46 lone 2 100 - 2 - HB3 GLU 81 - QG ARG 346 lone 1 100 - 1 - HB3 GLU 81 - QG ARG 46 lone 1 100 - 1 - HB3 GLU 113 - QG ARG 346 lone 1 89 - 1 - HB3 GLU 113 - QG ARG 46 lone 1 89 - 1 - HB3 GLN 101 - QG ARG 346 lone 0 92 - 0 - HB3 GLN 101 - QG ARG 46 lone 0 92 - 0 - Peak 1967 from c13no.peaks (1.94, 3.25, 43.81 ppm; 2.75 A): 3 out of 48 assignments used, quality = 0.99: QB ARG 46 + QD ARG 46 OK 97 97 - 100 - 2.1=100 HB3 ARG 103 + QD ARG 103 OK 54 80 - 68 - 3.3=60, ~448=6, 3.0/3552=4, ~3544=2...(7) QB ARG 46 + QD ARG 346 OK 48 97 - 50 - 56/2.1=8, 2.1/1968=8, 57=4, ~56=4...(20) HB3 ARG 103 - QD ARG 403 OK 18 80 - 24 - 1.8/449=3, 3.0/3552=2, 3.0/3550=2, 3.0/3547=2...(9) HG LEU 122 - QD ARG 403 OK 10 97 - 11 - 2.1/4007=3, 2.1/4008=2 HG LEU 122 - QD ARG 103 OK 10 97 - 10 - 2.1/4007=3, 2.1/4008=2 HB3 GLN 101 - QD ARG 103 lone 5 87 - 6 - HB3 GLN 101 - QD ARG 403 lone 5 87 - 5 - HG LEU 122 - QD ARG 46 lone 4 100 - 4 - HG LEU 122 - QD ARG 346 lone 4 100 - 4 - HB2 LEU 93 - QD ARG 46 lone 4 100 - 4 - HB2 LEU 93 - QD ARG 346 lone 4 100 - 4 - QB ARG 46 - QD ARG 403 lone 4 92 - 4 - QB ARG 46 - QD ARG 103 lone 4 92 - 4 - HB3 ARG 103 - QD ARG 346 lone 3 85 - 4 - HB3 ARG 103 - QD ARG 46 lone 3 85 - 4 - HG LEU 118 - QD ARG 103 lone 3 97 - 3 - HG LEU 118 - QD ARG 403 lone 3 97 - 3 - HB2 LEU 65 - QD ARG 46 lone 3 97 - 3 - HB2 LEU 65 - QD ARG 346 lone 3 97 - 3 - HG LEU 118 - QD ARG 346 lone 2 100 - 2 - HB3 GLU 125 - QD ARG 346 lone 2 100 - 2 - HB3 GLU 125 - QD ARG 46 lone 2 100 - 2 - HG LEU 118 - QD ARG 46 lone 2 100 - 2 - HB2 ARG 74 - QD ARG 46 lone 2 93 - 2 - HB2 LEU 93 - QD ARG 403 lone 2 96 - 2 - HB2 LEU 93 - QD ARG 103 lone 2 96 - 2 - HB2 ARG 74 - QD ARG 346 lone 2 93 - 2 - HB3 PRO 112 - QD ARG 46 lone 1 65 - 2 - HB3 PRO 112 - QD ARG 346 lone 1 65 - 2 - HB3 PRO 112 - QD ARG 403 lone 1 61 - 2 - HB3 PRO 112 - QD ARG 103 lone 1 61 - 2 - HB2 ARG 74 - QD ARG 103 lone 1 88 - 1 - HB2 ARG 74 - QD ARG 403 lone 1 88 - 1 - HB3 GLU 125 - QD ARG 103 lone 1 97 - 1 - HB3 GLU 125 - QD ARG 403 lone 1 97 - 1 - HB3 GLN 101 - QD ARG 346 lone 1 92 - 1 - HB3 GLN 101 - QD ARG 46 lone 1 92 - 1 - HB3 GLU 81 - QD ARG 346 lone 1 100 - 1 - HB3 GLU 81 - QD ARG 46 lone 1 100 - 1 - HB3 GLU 113 - QD ARG 46 lone 1 89 - 1 - HB2 LEU 65 - QD ARG 403 lone 1 92 - 1 - HB3 GLU 113 - QD ARG 346 lone 1 89 - 1 - HB2 LEU 65 - QD ARG 103 lone 1 92 - 1 - HB3 GLU 113 - QD ARG 103 lone 0 83 - 0 - HB3 GLU 113 - QD ARG 403 lone 0 83 - 0 - HB3 GLU 81 - QD ARG 103 lone 0 97 - 0 - HB3 GLU 81 - QD ARG 403 lone 0 97 - 0 - Peak 1968 from c13no.peaks (1.65, 3.25, 43.81 ppm; 2.89 A): 2 out of 16 assignments used, quality = 1.00: QG ARG 46 + QD ARG 46 OK 100 100 - 100 - 2.1=100 QG ARG 46 + QD ARG 346 OK 45 100 - 46 - 56/2.2=9, 1964=8, 2.1/1967=5, ~56=4...(16) QG ARG 46 - QD ARG 403 lone 4 97 - 4 - QG ARG 46 - QD ARG 103 lone 3 97 - 3 - HB3 MET 83 - QD ARG 346 lone 1 93 - 1 - HB3 MET 83 - QD ARG 46 lone 1 93 - 1 - HG2 LYS 80 - QD ARG 46 lone 1 63 - 1 - HG2 LYS 80 - QD ARG 346 lone 1 63 - 1 - HB3 MET 83 - QD ARG 403 lone 0 88 - 0 - HB3 MET 83 - QD ARG 103 lone 0 88 - 0 - HG2 LYS 80 - QD ARG 403 lone 0 58 - 0 - HG2 LYS 80 - QD ARG 103 lone 0 58 - 0 - ?HB3 LEU 73 - QD ARG 346 lone 0 41 - 0 - ?HB3 LEU 73 - QD ARG 46 lone 0 41 - 0 - ?HB3 LEU 73 - QD ARG 403 lone 0 38 - 0 - ?HB3 LEU 73 - QD ARG 103 lone 0 38 - 0 - Peak 1969 from c13no.peaks (7.25, 3.04, 39.68 ppm; 4.29 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 47 + HB3 PHE 47 OK 100 100 - 100 - 2.4=100 QD PHE 47 + HB3 PHE 347 OK 86 100 - 86 - 1972/1.8=14, 1973/3.0=13, 298=12, 131/4.0=10...(27) HE21 GLN 105 - HB3 PHE 347 OK 12 97 - 13 - 1972/1.8=2, 1973/3.0=2, 137/4.7=2, 131/4.0=1 QD PHE 47 - HB3 PHE 392 OK 12 66 - 17 - 2.2/308=3, 298=2, 3297/7.1=1, 4.5/675=1...(7) HE21 GLN 105 - HB3 PHE 47 OK 11 97 - 12 - 1972/1.8=2, 1973/3.0=2, 137/4.6=1, 131/4.0=1 QD PHE 47 - HB3 PHE 92 OK 11 66 - 17 - 2.2/308=3, 298=2, 3297/7.1=1, 4.5/675=1...(7) HE21 GLN 105 - HB3 PHE 392 poor 7 61 - 11 - 3297/7.1=3, 1342/7.1=3, 517/3.0=2, ~520=1 HE21 GLN 105 - HB3 PHE 92 poor 7 61 - 11 - 3297/7.1=3, 1342/7.1=3, 517/3.0=2, ~520=1 Peak 1970 from c13no.peaks (7.66, 3.04, 39.68 ppm; 4.53 A): 2 out of 12 assignments used, quality = 1.00: H PHE 47 + HB3 PHE 47 OK 99 99 - 100 - 4.0=100 H PHE 47 + HB3 PHE 347 OK 78 99 - 80 - 674/1.8=16, 131/2.5=15, 675=12, 133/3.0=11...(22) H PHE 47 - HB3 PHE 392 OK 11 63 - 18 - 675=3, 4.6/662=2, 672/3.0=2, 3.0/60=2...(8) H PHE 47 - HB3 PHE 92 OK 11 63 - 17 - 675=2, 4.6/662=2, 672/3.0=2, 3.0/60=2...(8) H LEU 122 - HB3 PHE 347 lone 3 95 - 3 - H LEU 122 - HB3 PHE 47 lone 3 95 - 3 - HE21 GLN 64 - HB3 PHE 347 lone 3 99 - 3 - HE21 GLN 64 - HB3 PHE 47 lone 3 99 - 3 - HE21 GLN 64 - HB3 PHE 392 lone 3 65 - 5 - 188/4.3=2 HE21 GLN 64 - HB3 PHE 92 lone 3 65 - 4 - 188/4.4=2 H LEU 122 - HB3 PHE 392 lone 2 58 - 3 - H LEU 122 - HB3 PHE 92 lone 2 58 - 3 - Peak 1971 from c13no.peaks (7.66, 3.27, 39.68 ppm; 4.91 A): 2 out of 6 assignments used, quality = 1.00: H PHE 47 + HB2 PHE 47 OK 99 99 - 100 - 4.0=100 H PHE 47 + HB2 PHE 347 OK 84 99 - 85 - 131/2.5=16, 674=16, 1970/1.8=16, 133/3.0=13...(23) H LEU 122 - HB2 PHE 347 lone 4 95 - 4 - H LEU 122 - HB2 PHE 47 lone 4 95 - 4 - HE21 GLN 64 - HB2 PHE 347 lone 4 99 - 4 - HE21 GLN 64 - HB2 PHE 47 lone 4 99 - 4 - Peak 1972 from c13no.peaks (7.25, 3.27, 39.68 ppm; 4.61 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 47 + HB2 PHE 47 OK 100 100 - 100 - 2.4=100 QD PHE 47 + HB2 PHE 347 OK 90 100 - 90 - 1969/1.8=15, 1973/3.0=14, 297=14, 131/4.0=11...(31) HE21 GLN 105 - HB2 PHE 347 OK 14 97 - 15 - 1969/1.8=2, 1973/3.0=2, 137/4.7=2, 131/4.0=2...(7) HE21 GLN 105 - HB2 PHE 47 OK 13 97 - 14 - 1969/1.8=2, 1973/3.0=2, 137/4.6=2, 131/4.0=2 Peak 1973 from c13no.peaks (7.25, 4.43, 60.22 ppm; 4.09 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 47 + HA PHE 47 OK 100 100 - 100 - 3.7=100 QD PHE 47 + HA PHE 347 OK 80 100 - 80 - 101=16, 131/2.9=11, 1972/3.0=11, 1969/3.0=10...(28) HE21 GLN 105 - HA PHE 347 OK 12 97 - 12 - 137/3.6=2, 1972/3.0=2, 131/2.9=2, 1969/3.0=1 HE21 GLN 105 - HA PHE 47 OK 11 97 - 11 - 137/3.6=2, 1972/3.0=2, 131/3.0=2, 1969/3.0=1 Peak 1974 from c13no.peaks (1.56, 4.43, 60.22 ppm; 4.29 A): 4 out of 14 assignments used, quality = 0.47: QG ARG 66 + HA PHE 347 OK 17 60 - 28 - 307/3.7=8, 6.7/2379=4, 8.2/1975=3, 2.5/60=3...(12) QG ARG 66 + HA PHE 47 OK 16 60 - 28 - 307/3.7=8, 6.7/2379=4, 8.2/1975=3, 2.5/60=3...(12) HB3 LEU 122 + HA PHE 347 OK 13 99 - 13 - 3987/2.9=2, 307/3.7=2, ~3986=2, ~3988=1...(6) HB3 LEU 122 + HA PHE 47 OK 13 99 - 13 - 3987/3.0=2, 307/3.7=2, ~3986=2, ~3988=1...(7) QB ALA 63 - HA PHE 347 lone 6 95 - 6 - 7.6/2379=3, 307/3.7=2 QB ALA 63 - HA PHE 47 lone 6 95 - 6 - 7.6/2379=3, 307/3.7=2 HG12 ILE 100 - HA PHE 347 lone 3 92 - 4 - 307/3.7=2 HG12 ILE 100 - HA PHE 47 lone 3 92 - 3 - 307/3.7=1 QG ARG 74 - HA PHE 347 lone 3 73 - 3 - QG ARG 74 - HA PHE 47 lone 2 73 - 3 - HB2 LEU 96 - HA PHE 347 lone 1 87 - 1 - HB2 LEU 96 - HA PHE 47 lone 1 87 - 1 - ?HB3 LEU 73 - HA PHE 347 lone 0 54 - 1 - ?HB3 LEU 73 - HA PHE 47 lone 0 54 - 1 - Peak 1975 from c13no.peaks (1.05, 4.43, 60.22 ppm; 3.96 A): 2 out of 4 assignments used, quality = 0.74: QD1 LEU 68 + HA PHE 347 OK 49 100 - 50 - 2486=16, 306/3.7=9, 2.1/2487=8, 2512/2.9=7...(11) QD1 LEU 68 + HA PHE 47 OK 49 100 - 49 - 2486=16, 306/3.7=9, 2.1/2487=8, 2512/3.0=7...(11) ?HB3 LEU 73 - HA PHE 347 lone 4 100 - 4 - 679/2.9=2, 306/3.7=2 ?HB3 LEU 73 - HA PHE 47 lone 4 100 - 4 - 679/3.0=2, 306/3.7=2 Peak 1976 from c13no.peaks (2.77, 3.27, 39.68 ppm; 4.79 A): 6 out of 8 assignments used, quality = 0.57: HD3 ARG 78 + HB2 PHE 347 OK 16 100 - 16 - 299/2.5=3, 676/4.0=2, 745/4.7=2, 1.8/63=2...(6) HD3 ARG 78 + HB2 PHE 47 OK 16 100 - 16 - 299/2.4=3, 676/4.0=2, 745/4.6=2, 1.8/63=2...(6) QB TYR 52 + HB2 PHE 347 OK 12 97 - 13 - 299/2.5=4, 310/4.4=1, 676/4.0=1 QB TYR 52 + HB2 PHE 47 OK 12 97 - 12 - 299/2.4=3, 310/4.4=1, 676/4.0=1 HB3 TRP 72 + HB2 PHE 347 OK 11 97 - 11 - 676/4.0=2, 745/4.7=2 HB3 TRP 72 + HB2 PHE 47 OK 10 97 - 11 - 676/4.0=2, 745/4.6=2 HB2 ASP 37 - HB2 PHE 347 lone 3 85 - 4 - 299/2.5=2 HB2 ASP 37 - HB2 PHE 47 lone 3 85 - 4 - 299/2.4=2 Peak 1977 from c13no.peaks (1.79, 2.84, 42.84 ppm; 4.03 A): 2 out of 24 assignments used, quality = 1.00: QB ARG 48 + QD ARG 48 OK 100 100 - 100 - 2.1=100 QB ARG 48 + QD ARG 348 OK 89 100 - 89 - 1980=19, 2.5/1173=17, 2.1/1979=15, 3.2/744=12...(28) HG2 ARG 78 - QD ARG 348 lone 8 87 - 9 - 5.3/1984=4 HG2 ARG 78 - QD ARG 48 lone 8 87 - 9 - 5.3/1984=4 HB3 ARG 74 - QD ARG 348 lone 5 97 - 5 - 2672/5.6=1 HB3 ARG 74 - QD ARG 48 lone 5 97 - 5 - 2672/5.6=1 HB2 ARG 108 - QD ARG 48 lone 4 76 - 5 - 1174/4.3=1, 3659/5.2=1 HB2 ARG 108 - QD ARG 348 lone 4 76 - 5 - 1174/4.3=1, 3659/5.3=1 HB ILE 100 - QD ARG 48 lone 3 63 - 5 - 6.1/1414=3 HB ILE 100 - QD ARG 348 lone 3 63 - 5 - 6.1/1414=3 QE MET 83 - QD ARG 348 lone 3 95 - 3 - HB3 GLU 53 - QD ARG 48 lone 3 100 - 3 - HB3 GLU 53 - QD ARG 348 lone 3 100 - 3 - QE MET 83 - QD ARG 48 lone 2 95 - 3 - HB2 LEU 86 - QD ARG 348 lone 2 78 - 3 - HB2 LEU 86 - QD ARG 48 lone 2 78 - 3 - HG LEU 86 - QD ARG 48 lone 2 85 - 2 - HG LEU 86 - QD ARG 348 lone 2 85 - 2 - HB3 GLU 41 - QD ARG 348 lone 2 98 - 2 - HB3 GLU 41 - QD ARG 48 lone 2 98 - 2 - HG LEU 87 - QD ARG 48 lone 2 78 - 2 - HG LEU 87 - QD ARG 348 lone 2 78 - 2 - HB3 ARG 124 - QD ARG 48 lone 1 96 - 1 - HB3 ARG 124 - QD ARG 348 lone 1 96 - 1 - Peak 1978 from c13no.peaks (1.63, 2.84, 42.84 ppm; 3.81 A): 2 out of 14 assignments used, quality = 0.99: QG ARG 48 + QD ARG 48 OK 95 95 - 100 - 2.1=100 QG ARG 48 + QD ARG 348 OK 78 95 - 83 - 1979=16, 2.1/1980=14, 3.4/1173=13, 2.9/1347=11...(24) QG ARG 46 - QD ARG 348 OK 17 90 - 19 - 6.8/1981=4, 7.8/744=3, 8.7/1173=2, 8.7/1979=2...(8) QG ARG 46 - QD ARG 48 OK 13 90 - 15 - 6.8/1981=4, 7.8/744=3, 8.7/1173=2, ~56=1 HG LEU 45 - QD ARG 48 lone 7 90 - 8 - 747/5.2=1 HG LEU 45 - QD ARG 348 lone 7 90 - 8 - 747/5.3=1 QB ALA 95 - QD ARG 48 lone 5 85 - 6 - 278/8.9=1, 763/5.6=1 QB ALA 43 - QD ARG 48 lone 5 78 - 6 - HG2 LYS 80 - QD ARG 348 lone 5 98 - 5 - 7.9/1984=2 QB ALA 43 - QD ARG 348 lone 5 78 - 6 - HG2 LYS 80 - QD ARG 48 lone 5 98 - 5 - 7.9/1984=2 QB ALA 95 - QD ARG 348 lone 4 85 - 5 - 763/5.6=1 ?HB3 LEU 73 - QD ARG 48 lone 0 44 - 1 - ?HB3 LEU 73 - QD ARG 348 lone 0 44 - 1 - Peak 1979 from c13no.peaks (2.83, 1.62, 26.01 ppm; 4.23 A): 2 out of 4 assignments used, quality = 1.00: QD ARG 48 + QG ARG 48 OK 99 99 - 100 - 2.1=100 QD ARG 48 + QG ARG 348 OK 87 99 - 88 - 1980/2.1=17, 1173/3.4=15, 1978=15, 2.5/1990=13...(26) HB2 ASP 120 - QG ARG 348 lone 3 60 - 4 - 310/8.6=1, 299/6.8=1 HB2 ASP 120 - QG ARG 48 lone 2 60 - 4 - 310/8.8=1, 299/6.9=1 Peak 1980 from c13no.peaks (2.84, 1.78, 29.90 ppm; 4.32 A): 2 out of 2 assignments used, quality = 1.00: QD ARG 48 + QB ARG 48 OK 100 100 - 100 - 2.1=100 QD ARG 48 + QB ARG 348 OK 92 100 - 92 - 1173/2.5=19, 1977=17, 1979/2.1=17, 744/3.4=14...(28) Peak 1981 from c13no.peaks (7.23, 2.84, 42.84 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.85: QD PHE 47 + QD ARG 348 OK 61 97 - 64 - 1987/2.1=11, 5.0/744=11, 5.8/1980=9, 1998/4.3=8...(15) QD PHE 47 + QD ARG 48 OK 60 97 - 62 - 7.6=22, 1987/2.1=12, 5.0/744=10, 1998/4.3=9...(13) HE21 GLN 105 - QD ARG 348 poor 8 73 - 10 - 1987/2.1=2, 1998/4.3=2, 137/5.3=1, 6.6/1984=1 HE21 GLN 105 - QD ARG 48 lone 7 73 - 10 - 1987/2.1=2, 1998/4.3=1, 137/5.2=1, 6.6/1984=1 Peak 1982 from c13no.peaks (7.39, 2.84, 42.84 ppm; 4.79 A): 6 out of 10 assignments used, quality = 0.93: QE PHE 47 + QD ARG 348 OK 51 87 - 59 - 2.2/1981=18, ~1987=9, 6.7/744=7, 1345/2.5=6...(14) QE PHE 47 + QD ARG 48 OK 47 87 - 54 - 2.2/1981=17, ~1987=10, 6.7/744=7, 1994/2.1=7...(11) HH2 TRP 72 + QD ARG 348 OK 32 97 - 34 - 134/2.5=18, 1988/2.1=4, 134/1347=3, ~1345=3...(8) HH2 TRP 72 + QD ARG 48 OK 32 97 - 33 - 134/2.5=18, 1988/2.1=4, 134/1347=3, ~1345=3...(8) HZ2 TRP 72 + QD ARG 348 OK 25 78 - 31 - ~134=12, ~1345=5, 1345/2.5=4, 1988/2.1=3...(8) HZ2 TRP 72 + QD ARG 48 OK 25 78 - 31 - ~134=12, ~1345=5, 1345/2.5=4, 1988/2.1=3...(8) H ILE 100 - QD ARG 348 lone 6 71 - 8 - 6.4/1414=4 H ILE 100 - QD ARG 48 lone 6 71 - 8 - 6.4/1414=5 H GLU 67 - QD ARG 348 lone 5 100 - 5 - H GLU 67 - QD ARG 48 lone 4 100 - 4 - Peak 1983 from c13no.peaks (8.38, 2.84, 42.84 ppm; 5.15 A): 2 out of 8 assignments used, quality = 1.00: H ARG 48 + QD ARG 48 OK 99 99 - 99 - 5.2=99 H ARG 48 + QD ARG 348 OK 91 99 - 91 - 744=23, 2.9/1173=22, 3.2/1980=19, 1989/2.1=17...(22) H ASP 120 - QD ARG 48 poor 10 92 - 10 - 1991/2.1=1, 1989/2.1=1, 322/7.6=1, 2000/4.3=1 H ASP 120 - QD ARG 348 poor 10 92 - 10 - 1989/2.1=1, 1991/2.3=1, 322/7.6=1, 132/7.3=1 H ARG 74 - QD ARG 348 lone 6 68 - 9 - 1991/2.3=2, 138/5.6=2, 1989/2.1=2, 2000/4.3=1 H ARG 74 - QD ARG 48 lone 6 68 - 9 - 1991/2.1=2, 138/5.6=2, 1989/2.1=1, 2000/4.3=1 H ALA 55 - QD ARG 48 lone 3 71 - 4 - 79/8.9=2 H ALA 55 - QD ARG 348 lone 2 71 - 3 - Peak 1984 from c13no.peaks (8.55, 2.84, 42.84 ppm; 5.22 A): 0 out of 8 assignments used, low quality = 0.00: H SER 79 - QD ARG 348 lone 7 99 - 7 - 325/8.4=2, 321/5.6=2, 1034/2.3=1 H SER 79 - QD ARG 48 lone 7 99 - 7 - 321/5.6=1, 325/8.9=1 H GLN 105 - QD ARG 348 lone 2 60 - 3 - 6.6/1981=1 H GLN 105 - QD ARG 48 lone 2 60 - 3 - 6.6/1981=1 H GLY 39 - QD ARG 348 lone 1 57 - 2 - H GLY 39 - QD ARG 48 lone 1 57 - 1 - H GLU 60 - QD ARG 348 lone 1 57 - 1 - H GLU 60 - QD ARG 48 lone 1 57 - 1 - Peak 1985 from c13no.peaks (8.86, 2.84, 42.84 ppm; 5.41 A): 0 out of 0 assignments used, low quality = 0.00: Peak 1986 from c13no.peaks (9.92, 2.84, 42.84 ppm; 4.47 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 48 + QD ARG 48 OK 99 99 - 100 - 2.5=100 HE ARG 48 + QD ARG 348 OK 81 99 - 82 - 1347=22, 2.9/1979=15, 1990/2.1=15, 4.2/1980=12...(15) Peak 1987 from c13no.peaks (7.24, 1.62, 26.01 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.96: QD PHE 47 + QG ARG 48 OK 83 100 - 83 - 6.9=45, 1981/2.1=19, 137/4.3=14, 1998/3.4=13...(16) QD PHE 47 + QG ARG 348 OK 78 100 - 78 - 1981/2.1=19, 137/4.3=12, 1998/3.4=12, 5.0/1989=12...(18) HE21 GLN 105 - QG ARG 348 OK 16 93 - 17 - ~1996=3, 137/4.3=2, 1981/2.1=2, 1998/3.4=2...(8) HE21 GLN 105 - QG ARG 48 OK 15 93 - 16 - ~1996=3, 1981/2.1=2, 137/4.3=2, 1998/3.4=2...(6) Peak 1988 from c13no.peaks (7.39, 1.62, 26.01 ppm; 5.50 A): 4 out of 10 assignments used, quality = 0.96: QE PHE 47 + QG ARG 48 OK 64 87 - 74 - 8.8=25, 2.2/1987=18, ~1981=15, ~1998=10...(14) QE PHE 47 + QG ARG 348 OK 61 87 - 70 - 2.2/1987=17, ~1981=16, 1982/2.1=10, ~1998=9...(17) HH2 TRP 72 + QG ARG 348 OK 44 97 - 45 - 134/3.2=20, 1982/2.1=6, ~1982=3, 134/1990=3...(14) HH2 TRP 72 + QG ARG 48 OK 43 97 - 45 - 134/2.9=21, 1982/2.1=6, ~1982=3, ~1345=3...(13) HZ2 TRP 72 - QG ARG 48 OK 34 78 - 44 - ~134=14, ~1345=6, 1982/2.1=5, 1345/2.9=5...(12) HZ2 TRP 72 - QG ARG 348 OK 34 78 - 43 - ~134=13, ~1345=6, 1982/2.1=5, 1345/3.2=4...(12) H GLU 67 - QG ARG 348 lone 8 100 - 8 - 99/6.8=1 H GLU 67 - QG ARG 48 lone 7 100 - 7 - 99/6.9=1 H ILE 100 - QG ARG 348 lone 4 71 - 5 - 1994/2.1=1, 1982/2.1=1 H ILE 100 - QG ARG 48 lone 4 71 - 5 - 1994/2.1=1, 1982/2.1=1 Peak 1989 from c13no.peaks (8.37, 1.62, 26.01 ppm; 4.37 A): 2 out of 6 assignments used, quality = 1.00: H ARG 48 + QG ARG 48 OK 100 100 - 100 - 4.3=100 H ARG 48 + QG ARG 348 OK 85 100 - 85 - 744/2.1=18, 1991/2.1=14, 747=12, ~1173=11...(25) H ARG 74 - QG ARG 348 lone 7 89 - 8 - 138/4.4=2, 1991/2.1=2 H ARG 74 - QG ARG 48 lone 7 89 - 8 - 138/4.3=2, 1991/2.1=2 H ASP 120 - QG ARG 348 lone 7 73 - 9 - 1991/2.1=1, 1983/2.1=1, 2000/3.4=1 H ASP 120 - QG ARG 48 lone 7 73 - 9 - 1991/2.1=1, 1983/2.1=1 Peak 1990 from c13no.peaks (9.92, 1.62, 26.01 ppm; 4.84 A): 2 out of 2 assignments used, quality = 1.00: HE ARG 48 + QG ARG 48 OK 99 99 - 100 - 2.9=100 HE ARG 48 + QG ARG 348 OK 86 99 - 87 - 2.5/1979=19, 1347/2.1=19, 1348=17, ~1980=13...(20) Peak 1991 from c13no.peaks (8.37, 1.78, 29.90 ppm; 4.44 A): 2 out of 6 assignments used, quality = 1.00: H ARG 48 + QB ARG 48 OK 100 100 - 100 - 3.2=100 H ARG 48 + QB ARG 348 OK 88 100 - 88 - 744/2.3=18, 1989/2.1=15, 746=14, 2000/2.5=12...(25) H ARG 74 - QB ARG 348 OK 10 89 - 11 - 138/4.0=2, 1989/2.1=1, 2000/2.5=1 H ARG 74 - QB ARG 48 poor 10 89 - 11 - 138/3.9=2, 1989/2.1=1, 2000/2.5=1 H ASP 120 - QB ARG 48 lone 7 73 - 10 - 322/5.8=1, 1983/2.1=1, 1989/2.1=1, 2000/2.5=1...(6) H ASP 120 - QB ARG 348 lone 7 73 - 10 - 132/6.0=1, 1989/2.1=1, 322/5.9=1, 2000/2.5=1...(6) Peak 1992 from c13no.peaks (8.47, 1.78, 29.90 ppm; 4.37 A): 0 out of 8 assignments used, low quality = 0.00: H GLN 101 - QB ARG 48 lone 5 65 - 7 - ~1414=5 H GLN 101 - QB ARG 348 lone 5 65 - 7 - ~1414=5 H GLU 53 - QB ARG 48 lone 4 78 - 5 - H GLU 53 - QB ARG 348 lone 4 78 - 5 - H GLN 59 - QB ARG 348 lone 3 83 - 4 - H GLN 59 - QB ARG 48 lone 3 83 - 4 - H GLY 127 - QB ARG 348 lone 2 83 - 2 - H GLY 127 - QB ARG 48 lone 1 83 - 2 - Peak 1993 from c13no.peaks (8.02, 1.78, 29.90 ppm; 4.56 A): 2 out of 10 assignments used, quality = 1.00: H CYS 49 + QB ARG 48 OK 100 100 - 100 - 3.9=100 H CYS 49 + QB ARG 348 OK 68 100 - 68 - 138/3.4=14, 758/2.5=11, 3.6/1182=10, 4.6/1991=10...(16) H ARG 108 - QB ARG 348 OK 16 99 - 16 - ~147=3, 135/3.4=3, 1999/2.5=2, ~3660=2 H ARG 108 - QB ARG 48 OK 16 99 - 16 - ~147=3, 135/3.2=3, ~3660=2, 1999/2.5=2 H ARG 78 - QB ARG 348 OK 12 100 - 12 - 135/3.4=2, 1999/2.5=1 H ARG 78 - QB ARG 48 OK 11 100 - 11 - 135/3.2=2, 1999/2.5=1 H LEU 84 - QB ARG 348 lone 4 73 - 6 - H LEU 84 - QB ARG 48 lone 4 73 - 5 - H ARG 124 - QB ARG 348 lone 1 78 - 1 - H ARG 124 - QB ARG 48 lone 1 78 - 1 - Peak 1994 from c13no.peaks (7.37, 1.78, 29.90 ppm; 5.37 A): 2 out of 12 assignments used, quality = 0.93: QE PHE 47 + QB ARG 48 OK 77 100 - 77 - 7.5=37, ~1981=15, ~1987=13, ~137=12...(12) QE PHE 47 + QB ARG 348 OK 69 100 - 70 - ~1981=14, ~1987=12, ~1998=10, ~137=10...(16) HZ2 TRP 72 - QB ARG 348 OK 26 100 - 26 - ~1982=4, ~1988=4, 1982/2.3=3, 1988/2.1=3...(9) HZ2 TRP 72 - QB ARG 48 OK 26 100 - 26 - ~1982=4, ~1988=4, 1982/2.1=3, 1988/2.1=3...(9) H ILE 100 - QB ARG 48 lone 10 99 - 10 - 4.7/1992=6 H ILE 100 - QB ARG 348 lone 10 99 - 10 - 4.7/1992=6 H GLU 67 - QB ARG 348 lone 5 83 - 6 - 99/5.9=2 H GLU 67 - QB ARG 48 lone 5 83 - 6 - 99/5.8=2 H ARG 103 - QB ARG 48 lone 5 97 - 5 - 7.8/1992=3 H ARG 103 - QB ARG 348 lone 5 97 - 5 - 7.8/1992=3 H TRP 72 - QB ARG 348 lone 4 78 - 5 - H TRP 72 - QB ARG 48 lone 4 78 - 5 - Peak 1995 from c13no.peaks (6.43, 3.83, 55.78 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.47: HE22 GLN 91 + HA ARG 348 OK 27 97 - 28 - 1.7/1996=17, 1162/3.4=5, ~1064=4, 417/414=2 HE22 GLN 91 + HA ARG 48 OK 27 97 - 28 - 1.7/1996=17, 1162/3.4=5, ~1064=4, 417/414=2 Peak 1996 from c13no.peaks (6.69, 3.83, 55.78 ppm; 4.98 A): 2 out of 6 assignments used, quality = 0.50: HE21 GLN 91 + HA ARG 348 OK 30 87 - 34 - 1.7/1995=17, 414=10, 1064/3.4=4, ~1162=4 HE21 GLN 91 + HA ARG 48 OK 29 87 - 34 - 1.7/1995=17, 414=10, 1064/3.4=4, ~1162=4 HE22 GLN 105 - HA ARG 348 lone 9 100 - 8 - 1.7/1998=3, ~137=2, ~1987=2 HE22 GLN 105 - HA ARG 48 lone 8 100 - 8 - 1.7/1998=3, ~137=2, ~1987=2 HE22 GLN 101 - HA ARG 348 lone 2 76 - 3 - 6.9/2001=1 HE22 GLN 101 - HA ARG 48 lone 2 76 - 3 - 6.9/2001=1 Peak 1997 from c13no.peaks (6.90, 3.83, 55.78 ppm; 5.31 A): 4 out of 10 assignments used, quality = 0.93: H PHE 50 + HA ARG 348 OK 70 99 - 70 - 141/3.6=18, 770=17, 145/5.4=10, 4.6/1999=9...(17) H PHE 50 + HA ARG 48 OK 67 99 - 67 - 7.0=43, 139/3.6=19, 773/6.0=9, 777/3.4=7...(8) QD PHE 92 + HA ARG 348 OK 15 89 - 17 - 8.9/1995=5, 8.9/1996=4, 139/3.6=2, ~743=1 QD PHE 92 + HA ARG 48 OK 14 89 - 16 - 8.9/1995=5, 8.9/1996=4, 139/3.6=2, ~743=1 HZ PHE 92 - HA ARG 348 lone 8 98 - 8 - 139/3.6=1, 2006/6.0=1, 2004/6.0=1 HZ PHE 92 - HA ARG 48 lone 7 98 - 7 - 139/3.6=1, 2006/6.0=1 HE22 GLN 59 - HA ARG 348 lone 5 95 - 6 - 6.9/2001=3 HE22 GLN 59 - HA ARG 48 lone 5 95 - 5 - 6.9/2001=3 HE22 GLN 107 - HA ARG 348 lone 5 100 - 5 - 6.5/1999=1 HE22 GLN 107 - HA ARG 48 lone 5 100 - 4 - 6.5/1999=1 Peak 1998 from c13no.peaks (7.23, 3.83, 55.78 ppm; 5.45 A): 2 out of 4 assignments used, quality = 0.96: QD PHE 47 + HA ARG 48 OK 84 97 - 87 - 6.6=56, 137/2.9=17, 1981/4.3=15, 101/5.4=14...(14) QD PHE 47 + HA ARG 348 OK 77 97 - 80 - 1981/4.3=15, 137/3.0=14, 1987/3.4=13, 5.0/2000=11...(17) HE21 GLN 105 - HA ARG 348 OK 15 73 - 20 - 1.7/1996=5, 137/3.0=3, 1987/3.4=3, 1981/4.3=2...(8) HE21 GLN 105 - HA ARG 48 OK 14 73 - 19 - 1.7/1996=5, 137/2.9=3, 1987/3.4=3, 1981/4.3=2...(8) Peak 1999 from c13no.peaks (8.03, 3.83, 55.78 ppm; 5.16 A): 2 out of 8 assignments used, quality = 1.00: H CYS 49 + HA ARG 48 OK 100 100 - 100 - 3.6=100 H CYS 49 + HA ARG 348 OK 81 100 - 82 - 138/3.0=17, 5.6/1173=13, 758=12, 1993/2.5=11...(19) H ARG 108 - HA ARG 348 OK 19 90 - 21 - ~147=5, 135/3.0=3, ~3660=3, 1993/2.5=3 H ARG 108 - HA ARG 48 OK 18 90 - 20 - ~147=5, 135/2.9=3, ~3660=3, 1993/2.5=3 H ARG 78 - HA ARG 348 OK 11 99 - 11 - 135/3.0=2, 1993/2.5=2, 2007/6.0=1 H ARG 78 - HA ARG 48 lone 10 99 - 10 - 135/2.9=2, 1993/2.5=2, 2007/6.0=1 H LEU 84 - HA ARG 348 lone 6 92 - 6 - 135/3.0=1 H LEU 84 - HA ARG 48 lone 5 92 - 5 - 135/2.9=1 Peak 2000 from c13no.peaks (8.37, 3.83, 55.78 ppm; 4.86 A): 2 out of 6 assignments used, quality = 1.00: H ARG 48 + HA ARG 48 OK 100 100 - 100 - 2.9=100 H ARG 48 + HA ARG 348 OK 88 100 - 88 - 1991/2.5=16, 138/3.6=15, 744/4.3=14, 1989/3.4=14...(24) H ASP 120 - HA ARG 348 poor 9 73 - 12 - 132/6.3=1, 322/6.2=1, 138/3.6=1, 1991/2.5=1...(6) H ARG 74 - HA ARG 348 lone 9 89 - 10 - 138/3.6=2, 1991/2.5=2, 1989/3.4=1 H ASP 120 - HA ARG 48 poor 8 73 - 11 - 138/3.6=1, 132/6.3=1, 1991/2.5=1, 322/6.6=1...(6) H ARG 74 - HA ARG 48 lone 8 89 - 9 - 138/3.6=2, 1991/2.5=2, 1989/3.4=1 Peak 2001 from c13no.peaks (8.51, 3.83, 55.78 ppm; 4.97 A): 0 out of 12 assignments used, low quality = 0.00: H GLN 59 - HA ARG 348 lone 6 85 - 7 - H GLN 59 - HA ARG 48 lone 6 85 - 7 - H LEU 68 - HA ARG 348 lone 4 100 - 4 - H LEU 68 - HA ARG 48 lone 4 100 - 4 - H GLN 101 - HA ARG 348 lone 4 96 - 4 - H GLN 101 - HA ARG 48 lone 4 96 - 4 - H ALA 116 - HA ARG 348 lone 3 100 - 3 - H ALA 116 - HA ARG 48 lone 3 100 - 3 - H LEU 89 - HA ARG 348 lone 2 100 - 2 - H LEU 89 - HA ARG 48 lone 2 100 - 2 - H GLY 127 - HA ARG 348 lone 2 85 - 3 - H GLY 127 - HA ARG 48 lone 2 85 - 3 - Peak 2002 from c13no.peaks (4.00, 3.08, 27.44 ppm; 5.10 A): 8 out of 24 assignments used, quality = 0.80: HA PHE 92 + HB2 CYS 349 OK 35 100 - 35 - 2003/1.8=7, 3240/7.3=7, 771/4.1=5, 757/4.0=5...(11) HA PHE 92 + HB2 CYS 49 OK 34 100 - 34 - 2003/1.8=7, 3240/7.1=7, 757/4.1=4, 771/4.7=4...(10) HB3 SER 79 + HB2 CYS 349 OK 15 100 - 14 - 757/4.0=2, 2003/1.8=2, 771/4.1=2, 4.0/1029=1 HB3 SER 79 + HB2 CYS 49 OK 14 100 - 14 - 757/4.1=2, 2003/1.8=2, 771/4.7=1, 4.0/1029=1 HA ARG 46 + HB2 CYS 349 OK 12 90 - 13 - 757/4.0=4, 2003/1.8=3, 771/4.1=2 HA ARG 46 + HB2 CYS 49 OK 12 90 - 13 - 757/4.1=3, 2003/1.8=3, 771/4.7=2, 52/6.9=1 HD2 PRO 75 + HB2 CYS 349 OK 11 100 - 11 - 757/4.0=3, 2003/1.8=3, 771/4.1=2, 2706/6.6=2 HD2 PRO 75 + HB2 CYS 49 OK 10 100 - 10 - 757/4.1=3, 2003/1.8=2, 771/4.7=1, 2706/7.1=1 HA GLN 91 - HB2 CYS 349 poor 9 65 - 14 - 1408/1.8=6, 3.6/429=2, 5.4/384=1, 6.2/141=1 HA GLN 91 - HB2 CYS 49 poor 9 65 - 13 - 1408/1.8=6, 3.6/429=2, 5.4/384=1, 6.2/141=1 HB3 SER 111 - HB2 CYS 349 lone 7 100 - 7 - 2003/1.8=2, 771/4.1=1, 757/4.0=1 HB3 SER 111 - HB2 CYS 49 lone 6 100 - 6 - 2003/1.8=1, 757/4.1=1, 771/4.7=1 HA PRO 112 - HB2 CYS 349 lone 6 89 - 7 - 2003/1.8=1, 771/4.1=1 HA PRO 112 - HB2 CYS 49 lone 6 89 - 7 - 2003/1.8=1, 771/4.7=1 HA ILE 100 - HB2 CYS 349 lone 5 93 - 5 - 771/4.1=1, 2003/1.8=1 HA ILE 100 - HB2 CYS 49 lone 5 93 - 5 - 771/4.7=1 QA GLY 121 - HB2 CYS 349 lone 3 83 - 4 - QA GLY 121 - HB2 CYS 49 lone 3 83 - 4 - HA GLN 71 - HB2 CYS 349 lone 2 87 - 3 - HA GLN 71 - HB2 CYS 49 lone 2 87 - 3 - HA GLN 105 - HB2 CYS 349 lone 1 76 - 2 - HA GLN 105 - HB2 CYS 49 lone 1 76 - 2 - QA GLY 127 - HB2 CYS 349 lone 1 60 - 1 - QA GLY 127 - HB2 CYS 49 lone 1 60 - 1 - Peak 2003 from c13no.peaks (4.00, 2.88, 27.44 ppm; 4.88 A): 3 out of 24 assignments used, quality = 0.53: HA PHE 92 + HB3 CYS 349 OK 28 100 - 28 - 2002/1.8=6, 3240/7.3=6, 5.4/1408=4, 771/4.1=4...(6) HA PHE 92 + HB3 CYS 49 OK 27 100 - 27 - 3240/7.1=6, 2002/1.8=6, 5.4/1408=4, 757/4.1=4...(6) HA ARG 46 + HB3 CYS 349 OK 10 92 - 11 - 757/4.0=3, 2002/1.8=2, 771/4.1=2 HD2 PRO 75 - HB3 CYS 349 lone 10 100 - 10 - 757/4.0=3, 2002/1.8=2, 771/4.1=2, 2706/6.6=1 HA ARG 46 - HB3 CYS 49 poor 10 92 - 10 - 757/4.1=3, 2002/1.8=2, 771/4.7=2 HD2 PRO 75 - HB3 CYS 49 lone 9 100 - 9 - 757/4.1=3, 2002/1.8=2, 771/4.7=1, 2706/7.1=1 HB3 SER 79 - HB3 CYS 349 lone 8 100 - 8 - 2002/1.8=3, 757/4.0=2, 771/4.1=2 HB3 SER 79 - HB3 CYS 49 lone 7 100 - 7 - 2002/1.8=2, 757/4.1=2, 771/4.7=1 HB3 SER 111 - HB3 CYS 349 lone 6 100 - 6 - 771/4.1=1, 2002/1.8=1, 757/4.0=1 HA GLN 91 - HB3 CYS 349 lone 6 68 - 8 - 1408=6, 2002/1.8=2 HA GLN 91 - HB3 CYS 49 lone 6 68 - 8 - 1408=6, 2002/1.8=2 HB3 SER 111 - HB3 CYS 49 lone 6 100 - 6 - 2002/1.8=1, 757/4.1=1, 771/4.7=1 HA PRO 112 - HB3 CYS 349 lone 5 90 - 5 - 771/4.1=1, 2002/1.8=1 HA PRO 112 - HB3 CYS 49 lone 5 90 - 5 - 2002/1.8=1, 771/4.7=1 HA ILE 100 - HB3 CYS 349 lone 4 92 - 4 - 771/4.1=1 HA ILE 100 - HB3 CYS 49 lone 4 92 - 4 - 771/4.7=1 QA GLY 121 - HB3 CYS 349 lone 2 85 - 3 - QA GLY 121 - HB3 CYS 49 lone 2 85 - 3 - HA GLN 71 - HB3 CYS 349 lone 2 89 - 2 - HA GLN 71 - HB3 CYS 49 lone 2 89 - 2 - HA GLN 105 - HB3 CYS 349 lone 1 78 - 2 - HA GLN 105 - HB3 CYS 49 lone 1 78 - 2 - QA GLY 127 - HB3 CYS 49 lone 1 63 - 1 - QA GLY 127 - HB3 CYS 349 lone 1 63 - 1 - Peak 2004 from c13no.peaks (6.88, 2.88, 27.44 ppm; 5.50 A): 2 out of 8 assignments used, quality = 0.99: H PHE 50 + HB3 CYS 49 OK 97 97 - 100 - 4.7=100 H PHE 50 + HB3 CYS 349 OK 76 97 - 78 - 139/4.0=17, 3.6/73=17, 145/3.0=16, 2006/1.8=14...(17) HZ PHE 92 - HB3 CYS 349 OK 14 99 - 15 - 2006/1.8=3, 7.2/2003=3, ~154=3, 139/4.0=1 HZ PHE 92 - HB3 CYS 49 OK 14 99 - 14 - 2006/1.8=3, 7.2/2003=3, ~154=3, 139/4.1=1 HE22 GLN 107 - HB3 CYS 349 lone 4 90 - 4 - HE22 GLN 107 - HB3 CYS 49 lone 4 90 - 4 - HE22 GLN 64 - HB3 CYS 349 lone 3 95 - 3 - HE22 GLN 64 - HB3 CYS 49 lone 3 95 - 3 - Peak 2005 from c13no.peaks (8.04, 2.88, 27.44 ppm; 4.08 A): 2 out of 10 assignments used, quality = 0.99: H CYS 49 + HB3 CYS 49 OK 96 96 - 100 - 4.1=100 H CYS 49 + HB3 CYS 349 OK 66 96 - 69 - 761=16, 760/1.8=13, 2.9/73=12, 146/3.0=11...(16) H ARG 78 - HB3 CYS 349 lone 7 95 - 8 - 2007/1.8=2, 141/4.1=1 H ARG 78 - HB3 CYS 49 lone 7 95 - 7 - 2007/1.8=2, 141/4.7=1 H ARG 108 - HB3 CYS 349 lone 4 76 - 6 - H ARG 108 - HB3 CYS 49 lone 4 76 - 5 - H LEU 84 - HB3 CYS 349 lone 3 99 - 3 - H LEU 84 - HB3 CYS 49 lone 3 99 - 3 - H GLY 106 - HB3 CYS 349 lone 1 65 - 1 - H GLY 106 - HB3 CYS 49 lone 1 65 - 1 - Peak 2006 from c13no.peaks (6.88, 3.08, 27.44 ppm; 5.38 A): 2 out of 8 assignments used, quality = 0.99: H PHE 50 + HB2 CYS 49 OK 97 97 - 100 - 4.7=100 H PHE 50 + HB2 CYS 349 OK 75 97 - 77 - 139/4.0=17, 3.6/70=16, 145/3.0=15, 2004/1.8=14...(15) HZ PHE 92 - HB2 CYS 349 OK 17 99 - 17 - 2.2/154=3, 7.2/2002=3, 2004/1.8=3, 3.8/141=2 HZ PHE 92 - HB2 CYS 49 OK 16 99 - 16 - 2.2/154=3, 7.2/2002=3, 2004/1.8=3, 3.8/141=2 HE22 GLN 107 - HB2 CYS 349 lone 4 90 - 4 - HE22 GLN 107 - HB2 CYS 49 lone 4 90 - 4 - HE22 GLN 64 - HB2 CYS 349 lone 3 95 - 3 - HE22 GLN 64 - HB2 CYS 49 lone 3 95 - 3 - Peak 2007 from c13no.peaks (8.04, 3.08, 27.44 ppm; 4.15 A): 2 out of 8 assignments used, quality = 1.00: H CYS 49 + HB2 CYS 49 OK 99 99 - 100 - 4.1=100 H CYS 49 + HB2 CYS 349 OK 70 99 - 71 - 761/1.8=15, 760=15, 2.9/70=12, 146/3.0=12...(16) H ARG 78 - HB2 CYS 349 OK 12 98 - 12 - 1020=2, 2005/1.8=1, 141/4.1=1 H ARG 78 - HB2 CYS 49 OK 11 98 - 11 - 1020=2, 2005/1.8=1, 141/4.7=1 H ARG 108 - HB2 CYS 349 lone 5 85 - 6 - H ARG 108 - HB2 CYS 49 lone 5 85 - 6 - H LEU 84 - HB2 CYS 349 lone 4 96 - 4 - H LEU 84 - HB2 CYS 49 lone 4 96 - 4 - Peak 2008 from c13no.peaks (1.62, 2.61, 40.84 ppm; 4.79 A): 4 out of 16 assignments used, quality = 0.95: QB ALA 95 + HB3 PHE 350 OK 65 99 - 66 - 1723/4.4=15, 1714/1.8=15, 1722/2.4=12, 1718/6.1=10...(19) QB ALA 95 + HB3 PHE 50 OK 64 99 - 64 - 1723/4.4=15, 1714/1.8=15, 1722/2.5=12, 1718/6.0=10...(18) QB ALA 43 + HB3 PHE 350 OK 39 98 - 40 - 1631/6.1=5, 2012/1.8=4, 278/2.4=4, 6.2/2011=4...(18) QB ALA 43 + HB3 PHE 50 OK 38 98 - 38 - 1631/6.0=5, 2012/1.8=4, 278/2.5=4, 6.2/2011=3...(19) QG ARG 48 - HB3 PHE 350 OK 38 100 - 38 - 4.3/2025=7, 777/4.1=5, 7.6/775=4, 2012/1.8=4...(13) QG ARG 48 - HB3 PHE 50 OK 28 100 - 28 - 4.3/2025=8, 7.6/2017=6, 278/2.5=4, 2012/1.8=3...(8) HG LEU 45 - HB3 PHE 350 OK 23 100 - 23 - 2.1/2010=3, 278/2.4=3, 2012/1.8=2, 267/4.4=2...(10) HG LEU 45 - HB3 PHE 50 OK 22 100 - 22 - 2.1/2010=3, 278/2.5=3, 2012/1.8=2, 267/4.4=2...(10) QG ARG 66 - HB3 PHE 350 OK 12 65 - 19 - 6.7/2011=4, 6.7/2010=4, 8.2/2009=3, 267/4.4=1...(6) QG ARG 66 - HB3 PHE 50 OK 12 65 - 18 - 6.7/2011=4, 6.7/2010=4, 8.2/2009=3, 267/4.4=1...(6) QG ARG 46 - HB3 PHE 350 OK 10 60 - 17 - ~277=2, ~83=2, 278/2.4=2, 2.1/83=1...(8) QG ARG 46 - HB3 PHE 50 poor 10 60 - 16 - ~277=2, ~83=2, 278/2.5=2, 2.1/83=1...(8) HG2 LYS 80 - HB3 PHE 350 lone 8 100 - 7 - HG2 LYS 80 - HB3 PHE 50 lone 7 100 - 7 - ?HB3 LEU 73 - HB3 PHE 350 lone 1 46 - 1 - ?HB3 LEU 73 - HB3 PHE 50 lone 1 46 - 1 - Peak 2009 from c13no.peaks (1.04, 2.61, 40.84 ppm; 4.72 A): 4 out of 4 assignments used, quality = 0.93: QD1 LEU 68 + HB3 PHE 350 OK 62 100 - 62 - 2510/2.4=21, 2013/1.8=14, 269/4.4=10, 2498=10...(12) QD1 LEU 68 + HB3 PHE 50 OK 61 100 - 61 - 2510/2.5=21, 2013/1.8=14, 269/4.4=10, 2498=10...(12) ?HB3 LEU 73 + HB3 PHE 350 OK 30 100 - 30 - 2013/1.8=8, 279/2.4=8, 778/4.1=7, 269/4.4=6...(8) ?HB3 LEU 73 + HB3 PHE 50 OK 30 100 - 30 - 2013/1.8=8, 279/2.5=7, 778/4.0=7, 269/4.4=6...(8) Peak 2010 from c13no.peaks (0.74, 2.61, 40.84 ppm; 5.30 A): 4 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + HB3 PHE 350 OK 64 96 - 67 - 284/2.4=15, 2.1/2011=13, ~281=12, ~2403=11...(13) QD1 LEU 65 + HB3 PHE 50 OK 63 96 - 66 - 284/2.5=15, 2.1/2011=13, ~281=12, ~2403=11...(13) QD2 LEU 45 + HB3 PHE 350 OK 24 96 - 25 - 7.7/2011=3, 2.1/2008=3, ~278=2, 284/2.4=2...(12) QD2 LEU 45 + HB3 PHE 50 OK 23 96 - 24 - 7.7/2011=3, 2.1/2008=3, ~278=2, 284/2.5=2...(12) QD1 LEU 84 - HB3 PHE 350 lone 9 100 - 9 - 4.5/2025=1 QD1 LEU 84 - HB3 PHE 50 lone 9 100 - 9 - 4.5/2025=1 QD1 LEU 87 - HB3 PHE 350 lone 8 100 - 8 - 284/2.4=1, 271/4.4=1 QD1 LEU 87 - HB3 PHE 50 lone 8 100 - 8 - 284/2.5=1, 271/4.4=1, 3097/6.7=1 QD2 LEU 89 - HB3 PHE 350 lone 7 100 - 7 - 284/2.4=1, 271/4.4=1 QD2 LEU 89 - HB3 PHE 50 lone 6 100 - 6 - 284/2.5=1, 271/4.4=1 ?HB3 LEU 73 - HB3 PHE 350 lone 6 95 - 7 - 284/2.4=2, 271/4.4=2 ?HB3 LEU 73 - HB3 PHE 50 lone 6 95 - 7 - 284/2.5=2, 271/4.4=2 Peak 2011 from c13no.peaks (0.59, 2.61, 40.84 ppm; 4.33 A): 4 out of 6 assignments used, quality = 0.96: QD2 LEU 65 + HB3 PHE 350 OK 65 100 - 66 - 281/2.4=14, 2370=12, 2014/1.8=11, ~284=9...(16) QD2 LEU 65 + HB3 PHE 50 OK 65 100 - 65 - 281/2.5=14, 2370=12, 2014/1.8=10, ~284=9...(15) HG2 ARG 44 + HB3 PHE 350 OK 46 97 - 47 - 2014/1.8=7, 1831=6, 281/2.4=6, 2035/3.0=4...(16) HG2 ARG 44 + HB3 PHE 50 OK 45 97 - 46 - 2014/1.8=7, 1831=6, 281/2.5=6, 2035/3.0=4...(16) ?HB3 LEU 73 - HB3 PHE 350 OK 10 83 - 12 - 779/4.1=2, 2014/1.8=2, 281/2.4=2, 2035/3.0=2 ?HB3 LEU 73 - HB3 PHE 50 poor 10 83 - 11 - 779/4.0=2, 281/2.5=2, 2014/1.8=2, 2035/3.0=2 Peak 2012 from c13no.peaks (1.61, 3.26, 40.84 ppm; 4.96 A): 4 out of 16 assignments used, quality = 0.97: QB ALA 95 + HB2 PHE 350 OK 72 100 - 72 - 1714=18, 1723/4.4=16, 1722/2.4=12, 1718/6.1=11...(19) QB ALA 95 + HB2 PHE 50 OK 70 100 - 70 - 1714=18, 1723/4.4=16, 1722/2.5=12, 1718/6.0=11...(18) QG ARG 48 + HB2 PHE 350 OK 43 100 - 44 - 4.3/2026=8, 777/4.1=5, 7.6/2021=5, 2008/1.8=4...(15) QB ALA 43 + HB2 PHE 350 OK 41 100 - 41 - 1631/6.1=5, 2008/1.8=4, 6.2/2014=4, 278/2.4=4...(17) QB ALA 43 - HB2 PHE 50 OK 39 100 - 39 - 1631/6.0=5, 2008/1.8=4, 278/2.5=4, 6.2/2014=3...(17) QG ARG 48 - HB2 PHE 50 OK 33 100 - 33 - 4.3/2026=9, 7.6/2021=6, 278/2.5=4, 2008/1.8=3...(9) HG LEU 45 - HB2 PHE 350 OK 26 100 - 26 - 278/2.4=3, ~2010=3, 2008/1.8=3, 267/4.4=2...(11) HG LEU 45 - HB2 PHE 50 OK 24 100 - 24 - 278/2.5=3, ~2010=3, 2008/1.8=2, 267/4.4=2...(10) QG ARG 66 - HB2 PHE 350 OK 14 78 - 19 - 6.7/2014=5, 8.2/2013=4, 267/4.4=1, 8.2/2483=1...(6) QG ARG 66 - HB2 PHE 50 OK 14 78 - 18 - 6.7/2014=5, 8.2/2013=4, 267/4.4=1, 8.2/2483=1...(6) HG2 LYS 80 - HB2 PHE 350 lone 8 98 - 8 - QG ARG 74 - HB2 PHE 350 poor 8 65 - 12 - 6.6/2013=3, 3.4/79=1 QG ARG 74 - HB2 PHE 50 poor 8 65 - 12 - 6.6/2013=3, 3.4/79=1 HG2 LYS 80 - HB2 PHE 50 lone 7 98 - 7 - ?HB3 LEU 73 - HB2 PHE 350 lone 1 46 - 1 - ?HB3 LEU 73 - HB2 PHE 50 lone 1 46 - 1 - Peak 2013 from c13no.peaks (1.04, 3.26, 40.84 ppm; 4.59 A): 4 out of 4 assignments used, quality = 0.92: QD1 LEU 68 + HB2 PHE 350 OK 60 100 - 60 - 2510/2.4=20, 2009/1.8=13, 269/4.4=10, 2484=9...(12) QD1 LEU 68 + HB2 PHE 50 OK 59 100 - 59 - 2510/2.5=20, 2009/1.8=13, 269/4.4=10, 2484=9...(12) ?HB3 LEU 73 + HB2 PHE 350 OK 30 100 - 30 - 2009/1.8=8, 279/2.4=8, 778/4.1=7, 269/4.4=6...(8) ?HB3 LEU 73 + HB2 PHE 50 OK 29 100 - 29 - 2009/1.8=8, 279/2.5=7, 778/4.0=7, 269/4.4=6...(7) Peak 2014 from c13no.peaks (0.59, 3.26, 40.84 ppm; 4.38 A): 4 out of 6 assignments used, quality = 0.96: QD2 LEU 65 + HB2 PHE 350 OK 65 100 - 65 - 281/2.4=14, 2370/1.8=11, 2359=10, ~284=9...(17) QD2 LEU 65 + HB2 PHE 50 OK 64 100 - 64 - 281/2.5=14, 2370/1.8=11, 2359=10, ~284=9...(16) HG2 ARG 44 + HB2 PHE 350 OK 42 97 - 43 - 2011/1.8=7, 281/2.4=6, 2035/3.0=5, 779/4.1=4...(15) HG2 ARG 44 + HB2 PHE 50 OK 41 97 - 42 - 2011/1.8=7, 281/2.5=6, 2035/3.0=4, 779/4.0=4...(15) ?HB3 LEU 73 - HB2 PHE 350 OK 10 83 - 12 - 779/4.1=2, 281/2.4=2, 2011/1.8=2, 2035/3.0=2 ?HB3 LEU 73 - HB2 PHE 50 OK 10 83 - 12 - 779/4.0=2, 281/2.5=2, 2011/1.8=2, 2035/3.0=2 Peak 2017 from c13no.peaks (6.90, 2.61, 40.84 ppm; 3.72 A): 2 out of 12 assignments used, quality = 0.96: H PHE 50 + HB3 PHE 50 OK 87 100 - 88 - 4.0=79, 772/1.8=17, 140/4.6=7, ~81=5...(10) H PHE 50 + HB3 PHE 350 OK 69 100 - 69 - 775=18, 772/1.8=14, 769/3.0=8, 3.0/78=7...(20) HZ PHE 92 - HB3 PHE 350 lone 7 99 - 7 - 2021/1.8=1 HZ PHE 92 - HB3 PHE 50 lone 6 99 - 6 - 2021/1.8=1 QD PHE 92 - HB3 PHE 350 lone 6 85 - 7 - 2021/1.8=1 QD PHE 92 - HB3 PHE 50 lone 5 85 - 6 - 2021/1.8=1 HE22 GLN 64 - HB3 PHE 350 lone 2 63 - 3 - HE22 GLN 64 - HB3 PHE 50 lone 2 63 - 3 - HE22 GLN 107 - HB3 PHE 350 lone 2 100 - 2 - HE22 GLN 107 - HB3 PHE 50 lone 2 100 - 2 - HE22 GLN 59 - HB3 PHE 350 lone 1 92 - 1 - HE22 GLN 59 - HB3 PHE 50 lone 1 92 - 1 - Peak 2018 from c13no.peaks (7.72, 2.61, 40.84 ppm; 5.11 A): 2 out of 8 assignments used, quality = 1.00: H HIS 51 + HB3 PHE 50 OK 100 100 - 100 - 4.6=100 H HIS 51 + HB3 PHE 350 OK 84 100 - 84 - 785=16, 796/3.0=14, 781/1.8=14, 75/2.4=13...(19) H ALA 63 - HB3 PHE 350 OK 25 99 - 25 - 75/2.4=5, 2024/1.8=4, 2029/3.0=3, 76/4.4=2...(8) H ALA 63 - HB3 PHE 50 OK 23 99 - 23 - 75/2.5=5, 2024/1.8=3, 2029/3.0=3, 76/4.4=2...(7) H THR 56 - HB3 PHE 350 OK 14 100 - 14 - 75/2.4=3, 2024/1.8=2, 2029/3.0=1, 140/4.1=1...(7) H THR 56 - HB3 PHE 50 OK 12 100 - 12 - 75/2.5=3, 2024/1.8=2, 2029/3.0=1, 140/4.0=1 H GLU 90 - HB3 PHE 350 lone 4 65 - 6 - H GLU 90 - HB3 PHE 50 lone 4 65 - 6 - Peak 2019 from c13no.peaks (7.02, 2.61, 40.84 ppm; 3.73 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB3 PHE 50 OK 100 100 - 100 - 2.5=100 QD PHE 50 + HB3 PHE 350 OK 84 100 - 84 - 274=14, 273/1.8=14, 2.5/81=11, 2.2/2020=10...(28) HD2 HIS 51 - HB3 PHE 350 OK 22 89 - 25 - 320/4.3=5, 69/3.0=4, 5.8/785=4, 2022/1.8=3...(10) HD2 HIS 51 - HB3 PHE 50 OK 17 89 - 19 - 320/4.6=5, 69/3.0=5, 2022/1.8=3, 8.5/775=2...(6) QE PHE 92 - HB3 PHE 350 lone 6 60 - 10 - 2.2/2017=1, 2.2/2017=1, 2022/1.8=1 QE PHE 92 - HB3 PHE 50 lone 6 60 - 9 - 2.2/2017=1 Peak 2020 from c13no.peaks (7.28, 2.61, 40.84 ppm; 4.73 A): 2 out of 4 assignments used, quality = 1.00: QE PHE 50 + HB3 PHE 50 OK 99 99 - 100 - 4.4=100 QE PHE 50 + HB3 PHE 350 OK 81 99 - 82 - 2023/1.8=17, 2.2/2019=17, 263=16, 70/2.4=13...(20) HE21 GLN 105 - HB3 PHE 350 lone 2 65 - 3 - HE21 GLN 105 - HB3 PHE 50 lone 2 65 - 3 - Peak 2021 from c13no.peaks (6.90, 3.26, 40.84 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.96: H PHE 50 + HB2 PHE 50 OK 87 100 - 87 - 4.0=78, 775/1.8=18, 140/4.6=7, ~81=5...(10) H PHE 50 + HB2 PHE 350 OK 69 100 - 69 - 772=16, 775/1.8=15, 769/3.0=8, 4.0/81=7...(20) HZ PHE 92 - HB2 PHE 350 lone 8 99 - 8 - 2017/1.8=1 HZ PHE 92 - HB2 PHE 50 lone 7 99 - 7 - 2017/1.8=1 QD PHE 92 - HB2 PHE 350 lone 6 85 - 7 - 2017/1.8=1 QD PHE 92 - HB2 PHE 50 lone 6 85 - 7 - 2017/1.8=1 HE22 GLN 107 - HB2 PHE 350 lone 2 100 - 2 - HE22 GLN 107 - HB2 PHE 50 lone 2 100 - 2 - HE22 GLN 64 - HB2 PHE 350 lone 2 63 - 3 - HE22 GLN 64 - HB2 PHE 50 lone 2 63 - 3 - HE22 GLN 59 - HB2 PHE 350 lone 2 92 - 2 - HE22 GLN 59 - HB2 PHE 50 lone 2 92 - 2 - Peak 2022 from c13no.peaks (7.02, 3.26, 40.84 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: QD PHE 50 + HB2 PHE 50 OK 100 100 - 100 - 2.5=100 QD PHE 50 + HB2 PHE 350 OK 85 100 - 85 - 274/1.8=15, 273=13, 2.5/81=11, 2.2/2023=10...(28) HD2 HIS 51 - HB2 PHE 350 OK 23 89 - 26 - 320/4.3=5, 69/3.0=5, 2019/1.8=4, 5.8/781=3...(10) HD2 HIS 51 - HB2 PHE 50 OK 18 89 - 20 - 320/4.6=5, 69/3.0=5, 2019/1.8=3, 8.5/2021=2...(6) QE PHE 92 - HB2 PHE 350 poor 7 60 - 11 - 2.2/2021=1, 2.2/2021=1 QE PHE 92 - HB2 PHE 50 poor 6 60 - 11 - 2.2/2021=1, 2.2/2021=1 Peak 2023 from c13no.peaks (7.29, 3.26, 40.84 ppm; 4.85 A): 2 out of 2 assignments used, quality = 1.00: QE PHE 50 + HB2 PHE 50 OK 100 100 - 100 - 4.4=100 QE PHE 50 + HB2 PHE 350 OK 83 100 - 83 - 2020/1.8=18, 2.2/2022=17, 74/2.4=14, ~274=13...(22) Peak 2024 from c13no.peaks (7.71, 3.26, 40.84 ppm; 5.10 A): 2 out of 6 assignments used, quality = 0.99: H HIS 51 + HB2 PHE 50 OK 97 97 - 100 - 4.6=100 H HIS 51 + HB2 PHE 350 OK 81 97 - 84 - 785/1.8=15, 781=14, 796/3.0=14, 75/2.4=14...(20) H ALA 63 - HB2 PHE 350 OK 22 93 - 24 - 75/2.4=5, 2018/1.8=4, 2029/3.0=3, 140/4.1=2...(8) H ALA 63 - HB2 PHE 50 OK 21 93 - 22 - 75/2.5=5, 2018/1.8=3, 2029/3.0=3, 140/4.0=2...(7) H THR 56 - HB2 PHE 350 OK 14 100 - 14 - 75/2.4=3, 2018/1.8=2, 2029/3.0=1, 140/4.1=1 H THR 56 - HB2 PHE 50 OK 12 100 - 12 - 75/2.5=3, 2018/1.8=2, 2029/3.0=1, 140/4.0=1 Peak 2025 from c13no.peaks (8.05, 2.61, 40.84 ppm; 5.40 A): 4 out of 10 assignments used, quality = 0.91: H CYS 49 + HB3 PHE 50 OK 70 87 - 80 - 6.7=52, 4.6/775=17, 2026/1.8=16, 756/3.0=12...(13) H CYS 49 + HB3 PHE 350 OK 62 87 - 72 - 141/4.1=16, 4.6/775=14, 2026/1.8=14, 756/3.0=10...(16) H ARG 78 + HB3 PHE 350 OK 12 85 - 14 - 1022=2, 2026/1.8=2, 141/4.1=2, 4.0/2780=2...(6) H ARG 78 + HB3 PHE 50 OK 11 85 - 13 - 1022=2, 2026/1.8=2, 141/4.0=2, 4.0/2780=1...(6) H LEU 84 - HB3 PHE 350 lone 9 100 - 9 - 2026/1.8=1, 4.5/2010=1 H LEU 84 - HB3 PHE 50 lone 9 100 - 9 - 2026/1.8=1, 4.5/2010=1 H ARG 108 - HB3 PHE 350 lone 5 60 - 8 - 2026/1.8=2, 141/4.1=1 H ARG 108 - HB3 PHE 50 lone 5 60 - 8 - 2026/1.8=2 H GLY 106 - HB3 PHE 350 lone 3 81 - 4 - H GLY 106 - HB3 PHE 50 lone 3 81 - 4 - Peak 2026 from c13no.peaks (8.04, 3.26, 40.84 ppm; 5.41 A): 2 out of 10 assignments used, quality = 0.94: H CYS 49 + HB2 PHE 50 OK 79 96 - 83 - 6.7=53, 141/4.0=17, 2025/1.8=15, 756/3.0=14...(16) H CYS 49 + HB2 PHE 350 OK 71 96 - 74 - 141/4.1=17, 2025/1.8=13, 4.6/772=13, 756/3.0=11...(18) H ARG 78 - HB2 PHE 350 OK 11 95 - 12 - 1022/1.8=3, 141/4.1=2, 4.0/1734=1, 2007/7.2=1 H ARG 78 - HB2 PHE 50 OK 10 95 - 11 - 1022/1.8=3, 141/4.0=2, 4.0/1734=1, 2007/6.6=1 H ARG 108 - HB2 PHE 350 poor 8 76 - 11 - 141/4.1=1, 2025/1.8=1 H ARG 108 - HB2 PHE 50 lone 8 76 - 10 - 141/4.0=1, 2025/1.8=1 H LEU 84 - HB2 PHE 350 lone 6 99 - 6 - 2025/1.8=2 H LEU 84 - HB2 PHE 50 lone 6 99 - 6 - 2025/1.8=2 H GLY 106 - HB2 PHE 350 lone 3 65 - 4 - H GLY 106 - HB2 PHE 50 lone 3 65 - 4 - Peak 2027 from c13no.peaks (6.90, 4.14, 60.10 ppm; 3.86 A): 2 out of 24 assignments used, quality = 1.00: H PHE 50 + HA PHE 50 OK 100 100 - 100 - 3.0=100 H PHE 50 + HA PHE 350 OK 70 100 - 71 - 769=13, 775/3.0=12, 772/3.0=11, 140/3.6=8...(23) H PHE 50 - HA GLU 399 lone 8 85 - 9 - 769=1 HZ PHE 92 - HA PHE 350 lone 8 99 - 8 - 143/3.6=1, 2021/3.0=1, 2017/3.0=1 H PHE 50 - HA GLU 99 lone 8 85 - 9 - 769=1 HZ PHE 92 - HA PHE 50 lone 8 99 - 8 - 2021/3.0=1, 143/3.6=1 HE22 GLN 107 - HA GLU 399 lone 7 86 - 8 - 1241/3.4=2, ~1237=1 HE22 GLN 107 - HA GLU 99 lone 7 86 - 8 - 1241/3.4=2, ~1237=2 QD PHE 92 - HA PHE 350 lone 7 85 - 8 - QD PHE 92 - HA PHE 50 lone 6 85 - 7 - QD PHE 92 - HA GLU 399 lone 6 67 - 9 - 142/3.4=2, 3443/5.1=2 QD PHE 92 - HA GLU 99 lone 5 67 - 8 - 142/3.4=2, 3443/5.4=2 HE22 GLN 59 - HA GLU 399 lone 4 74 - 5 - HE22 GLN 59 - HA GLU 99 lone 3 74 - 4 - HE22 GLN 64 - HA PHE 350 lone 3 63 - 5 - HZ PHE 92 - HA GLU 99 lone 3 83 - 4 - HZ PHE 92 - HA GLU 399 lone 3 83 - 4 - HE22 GLN 64 - HA PHE 50 lone 3 63 - 5 - HE22 GLN 64 - HA GLU 399 lone 3 47 - 6 - HE22 GLN 64 - HA GLU 99 lone 3 47 - 6 - HE22 GLN 107 - HA PHE 350 lone 3 100 - 3 - HE22 GLN 107 - HA PHE 50 lone 3 100 - 3 - HE22 GLN 59 - HA PHE 350 lone 2 92 - 2 - HE22 GLN 59 - HA PHE 50 lone 2 92 - 2 - Peak 2028 from c13no.peaks (7.02, 4.14, 60.10 ppm; 3.77 A): 2 out of 12 assignments used, quality = 1.00: QD PHE 50 + HA PHE 50 OK 100 100 - 100 - 3.7=100 QD PHE 50 + HA PHE 350 OK 78 100 - 78 - 81=14, 274/3.0=11, 273/3.0=11, 2.5/78=8...(27) HD2 HIS 51 - HA PHE 50 OK 30 89 - 34 - 7.7=12, 320/3.6=7, 4.0/2041=5, 4.0/2038=5...(8) HD2 HIS 51 - HA PHE 350 OK 29 89 - 33 - 69=6, 320/3.6=6, 4.0/2041=5, 4.0/2038=4...(12) QE PHE 92 - HA PHE 350 lone 6 60 - 9 - QD PHE 50 - HA GLU 399 lone 6 85 - 6 - QE PHE 92 - HA PHE 50 lone 5 60 - 9 - QD PHE 50 - HA GLU 99 lone 5 85 - 6 - QE PHE 92 - HA GLU 99 lone 2 45 - 5 - ~142=1 QE PHE 92 - HA GLU 399 lone 2 45 - 5 - ~142=1 HD2 HIS 51 - HA GLU 399 lone 2 70 - 3 - HD2 HIS 51 - HA GLU 99 lone 2 70 - 3 - Peak 2029 from c13no.peaks (7.72, 4.14, 60.10 ppm; 3.28 A): 4 out of 16 assignments used, quality = 0.95: H HIS 51 + HA PHE 50 OK 85 100 - 85 - 3.6=78, 140/3.0=8, 781/3.0=7, 75/3.7=7...(10) H HIS 51 + HA PHE 350 OK 55 100 - 55 - 796=14, 140/2.9=6, 785/3.0=5, 781/3.0=5...(18) H ALA 63 + HA PHE 350 OK 12 99 - 12 - 75/3.7=2, 4.8/2036=2, 140/2.9=1, 2018/3.0=1 H ALA 63 + HA PHE 50 OK 12 99 - 12 - 75/3.7=2, 4.8/2036=2, 140/3.0=1, 2018/3.0=1 H THR 56 - HA PHE 350 lone 6 100 - 6 - H THR 56 - HA PHE 50 lone 6 100 - 6 - 75/3.7=1 H HIS 51 - HA GLU 399 lone 4 84 - 5 - 796=1 H HIS 51 - HA GLU 99 lone 4 84 - 5 - 796=1 H ALA 63 - HA GLU 399 lone 1 82 - 2 - 4.8/2036=1 H ALA 63 - HA GLU 99 lone 1 82 - 2 - H GLU 90 - HA PHE 350 lone 1 65 - 2 - H GLU 90 - HA PHE 50 lone 1 65 - 2 - H THR 56 - HA GLU 399 lone 1 85 - 1 - H THR 56 - HA GLU 99 lone 1 85 - 1 - H GLU 90 - HA GLU 399 lone 1 50 - 2 - H GLU 90 - HA GLU 99 lone 1 50 - 2 - Peak 2030 from c13no.peaks (9.55, 4.15, 59.94 ppm; 4.08 A): 2 out of 4 assignments used, quality = 1.00: H GLU 99 + HA GLU 99 OK 100 100 - 100 - 3.0=100 H GLU 99 + HA GLU 399 OK 74 100 - 74 - 3452/2.5=14, 3451/3.4=10, 224/3.6=9, 464=8...(30) H GLU 99 - HA PHE 350 lone 6 86 - 7 - H GLU 99 - HA PHE 50 lone 6 86 - 7 - Peak 2031 from c13no.peaks (7.37, 4.15, 59.94 ppm; 3.93 A): 2 out of 24 assignments used, quality = 1.00: H ILE 100 + HA GLU 99 OK 100 100 - 100 - 3.6=100 H ILE 100 + HA GLU 399 OK 59 100 - 59 - 224/3.0=10, 4.6/2030=7, 3453/2.5=7, 4.3/416=6...(24) H ARG 103 - HA GLU 399 OK 36 98 - 36 - 224/3.0=5, 3453/2.5=4, 4.6/2033=3, 3496/5.3=2...(15) H ARG 103 - HA GLU 99 OK 33 98 - 34 - 224/3.0=4, 3453/2.5=3, 4.6/2033=3, 3435/5.3=2...(13) HZ2 TRP 72 - HA GLU 399 OK 10 100 - 10 - 3453/2.5=1 HZ2 TRP 72 - HA GLU 99 lone 10 100 - 10 - 3453/2.5=1 QE PHE 47 - HA GLU 399 lone 9 100 - 9 - 3453/2.5=1 QE PHE 47 - HA GLU 99 lone 9 100 - 9 - QE PHE 47 - HA PHE 350 lone 8 85 - 9 - 1994/8.2=2, 312/3.0=2, 309/3.0=1 QE PHE 47 - HA PHE 50 lone 8 85 - 9 - 1994/7.4=2, 312/3.0=2, 309/3.0=1 H TRP 72 - HA GLU 399 lone 7 83 - 8 - H GLU 67 - HA GLU 399 lone 6 78 - 8 - H TRP 72 - HA GLU 99 lone 6 83 - 7 - H GLU 67 - HA GLU 99 lone 6 78 - 8 - H ILE 100 - HA PHE 350 lone 5 85 - 6 - H ILE 100 - HA PHE 50 lone 5 85 - 6 - H ARG 103 - HA PHE 350 lone 3 81 - 3 - H ARG 103 - HA PHE 50 lone 3 81 - 3 - HZ2 TRP 72 - HA PHE 50 lone 3 86 - 3 - HZ2 TRP 72 - HA PHE 350 lone 3 86 - 3 - H GLU 67 - HA PHE 50 lone 2 61 - 3 - 7.4/2035=2 H GLU 67 - HA PHE 350 lone 2 61 - 3 - 7.4/2035=2 H TRP 72 - HA PHE 350 lone 2 65 - 2 - H TRP 72 - HA PHE 50 lone 2 65 - 2 - Peak 2032 from c13no.peaks (8.48, 4.15, 59.94 ppm; 4.48 A): 6 out of 20 assignments used, quality = 0.90: H GLN 101 + HA GLU 99 OK 62 90 - 69 - 6.7=30, 453/3.0=11, 454/3.6=6, 474/5.4=6...(22) H GLN 101 + HA GLU 399 OK 58 90 - 64 - 453/3.0=11, 469=6, 454/3.6=6, 4.5/2033=4...(30) H LEU 89 + HA GLU 399 OK 11 65 - 17 - 453/3.0=3, 454/3.6=1, 469=1 H GLN 59 + HA GLU 399 OK 11 98 - 11 - 4.1/2137=2, 466/3.0=1, 3438/5.3=1 H LEU 89 + HA GLU 99 OK 10 65 - 16 - 453/3.0=3, 469=1, 454/3.6=1 H GLN 59 + HA GLU 99 OK 10 98 - 10 - 4.1/2137=2, 466/3.0=1, 3438/5.3=1 H GLN 101 - HA PHE 50 lone 6 72 - 9 - 1992/7.4=2 H GLN 101 - HA PHE 350 lone 6 72 - 8 - 1992/8.2=1, 4.5/2033=1 H GLN 59 - HA PHE 50 lone 6 81 - 7 - 77/5.6=1, 1992/7.4=1 H GLN 59 - HA PHE 350 lone 5 81 - 7 - 77/5.6=1 H ALA 116 - HA GLU 399 lone 5 71 - 7 - 466/3.0=1 H ALA 116 - HA GLU 99 lone 5 71 - 7 - 466/3.0=1 H GLY 127 - HA GLU 399 lone 5 98 - 5 - H GLY 127 - HA GLU 99 lone 5 98 - 5 - H ALA 116 - HA PHE 50 lone 2 54 - 3 - H ALA 116 - HA PHE 350 lone 2 54 - 3 - H LEU 89 - HA PHE 50 lone 1 50 - 3 - H LEU 89 - HA PHE 350 lone 1 50 - 3 - H GLY 127 - HA PHE 50 lone 1 81 - 2 - H GLY 127 - HA PHE 350 lone 1 81 - 2 - Peak 2033 from c13no.peaks (8.09, 4.14, 60.10 ppm; 4.34 A): 2 out of 16 assignments used, quality = 0.61: H ALA 102 + HA GLU 399 OK 40 79 - 51 - 458/3.6=7, 3437/5.3=6, 484=5, 4.5/2032=4...(22) H ALA 102 + HA GLU 99 OK 35 79 - 44 - 3437/5.3=6, 458/3.6=6, 467/6.7=5, 484=5...(18) H ALA 102 - HA PHE 350 lone 9 97 - 9 - 78/5.6=2, 483/5.4=2 H ALA 102 - HA PHE 50 lone 8 97 - 9 - 78/5.6=2, 483/5.4=2 H LEU 45 - HA PHE 350 lone 8 87 - 10 - 78/5.6=3, 5.0/2035=2, 682/3.0=2, 6.2/78=1 H GLY 106 - HA GLU 399 poor 8 52 - 16 - 4.5/513=2, 522=2, 3437/5.3=1, 230/3.6=1 H LEU 45 - HA PHE 50 lone 8 87 - 9 - 78/5.6=2, 5.0/2035=2, 682/3.0=2, 6.2/78=1 H GLY 106 - HA GLU 99 poor 8 52 - 16 - 4.5/513=2, 522=2, 3437/5.3=1, 230/3.6=1 H LEU 62 - HA PHE 50 poor 8 65 - 12 - 4.4/2036=4, 78/5.6=3, 4.6/2029=2 H LEU 62 - HA PHE 350 poor 7 65 - 11 - 4.4/2036=4, 78/5.6=3, 4.6/2029=2 H LEU 62 - HA GLU 399 lone 2 50 - 5 - 4.4/2036=2 H LEU 62 - HA GLU 99 lone 2 50 - 5 - 4.4/2036=2 H GLY 106 - HA PHE 350 lone 2 68 - 3 - H GLY 106 - HA PHE 50 lone 2 68 - 3 - H LEU 45 - HA GLU 99 lone 1 68 - 2 - H LEU 45 - HA GLU 399 lone 1 68 - 2 - Peak 2034 from c13no.peaks (0.90, 4.15, 59.94 ppm; 4.54 A): 3 out of 40 assignments used, quality = 0.96: QG2 ILE 100 + HA GLU 99 OK 77 100 - 77 - 6.1=41, 1617/5.4=11, 1674/3.6=8, 4.3/2032=7...(26) QG2 ILE 100 + HA GLU 399 OK 67 100 - 67 - 1617/5.3=8, 4.3/2032=7, 1674/3.6=6, 6.6/2030=6...(33) QD1 ILE 100 + HA GLU 99 OK 48 71 - 68 - 7.1=27, 2732/5.4=6, 5.3/2032=6, 3488/3.6=5...(24) QD1 ILE 100 - HA GLU 399 OK 43 71 - 61 - 2732/5.3=6, 5.3/2032=5, 7.0/2030=5, 3488/3.6=5...(30) HB3 LEU 96 - HA GLU 399 OK 24 92 - 26 - 3335/7.9=4, 3449/5.3=2, 3316/2.5=1, 3385/8.0=1...(12) HB3 LEU 96 - HA GLU 99 OK 23 92 - 25 - 3335/8.2=3, 3449/5.3=2, 3316/6.4=1, 3385/7.6=1...(12) QG1 VAL 88 - HA GLU 399 OK 12 100 - 12 - 2.1/416=1, 4.3/2032=1 QG1 VAL 88 - HA GLU 99 OK 12 100 - 12 - 2.1/416=1, 4.3/2032=1 QG2 ILE 100 - HA PHE 350 poor 9 84 - 10 - ~776=1 QG2 ILE 100 - HA PHE 50 poor 9 84 - 10 - ~776=1 QG1 VAL 77 - HA GLU 399 lone 7 100 - 6 - ~2777=1 QG2 VAL 77 - HA GLU 399 lone 7 85 - 8 - 2777/3.4=2 QG1 VAL 77 - HA GLU 99 lone 6 100 - 6 - ~2777=1 QG2 VAL 77 - HA GLU 99 lone 6 85 - 7 - 2777/3.4=2 QD1 ILE 100 - HA PHE 50 poor 5 54 - 10 - 3486/8.3=3 QD1 ILE 100 - HA PHE 350 lone 5 54 - 10 - 3486/8.7=3 HB3 LEU 96 - HA PHE 50 lone 5 74 - 7 - 5.9/1717=2, 249/8.3=1 HB3 LEU 96 - HA PHE 350 lone 5 74 - 7 - 5.9/1717=2, 249/8.7=1 QD2 LEU 118 - HA GLU 99 lone 4 97 - 4 - QD2 LEU 118 - HA GLU 399 lone 4 97 - 4 - QD2 LEU 86 - HA GLU 399 lone 4 92 - 4 - QD2 LEU 86 - HA GLU 99 lone 4 92 - 4 - ?HB3 LEU 73 - HA GLU 399 lone 4 100 - 4 - ?HB3 LEU 73 - HA GLU 99 lone 4 100 - 4 - QG1 VAL 77 - HA PHE 50 lone 3 85 - 3 - QG1 VAL 77 - HA PHE 350 lone 3 85 - 3 - QG1 VAL 88 - HA PHE 50 lone 2 85 - 3 - QG2 VAL 77 - HA PHE 50 lone 2 67 - 3 - 1734/3.0=1 QG1 VAL 88 - HA PHE 350 lone 2 85 - 3 - QD2 LEU 118 - HA PHE 50 lone 2 80 - 3 - QG2 VAL 77 - HA PHE 350 lone 2 67 - 3 - 1734/3.0=1 QD2 LEU 118 - HA PHE 350 lone 2 80 - 3 - QD2 LEU 86 - HA PHE 50 lone 2 74 - 2 - QD2 LEU 86 - HA PHE 350 lone 2 74 - 2 - QD1 LEU 118 - HA GLU 99 lone 2 65 - 3 - QD1 LEU 118 - HA GLU 399 lone 2 65 - 2 - ?HB3 LEU 73 - HA PHE 50 lone 1 85 - 1 - ?HB3 LEU 73 - HA PHE 350 lone 1 85 - 1 - QD1 LEU 118 - HA PHE 50 lone 1 50 - 2 - QD1 LEU 118 - HA PHE 350 lone 1 50 - 2 - Peak 2035 from c13no.peaks (0.59, 4.15, 59.94 ppm; 4.94 A): 4 out of 12 assignments used, quality = 0.86: QD2 LEU 65 + HA PHE 350 OK 46 85 - 54 - 281/3.7=13, 779/2.9=11, 2014/3.0=11, 2370/3.0=10...(12) QD2 LEU 65 + HA PHE 50 OK 45 85 - 53 - 281/3.7=13, 779/3.0=10, 2014/3.0=10, 2370/3.0=10...(12) HG2 ARG 44 + HA PHE 350 OK 32 81 - 40 - 2011/3.0=7, 779/2.9=7, 2014/3.0=7, 281/3.7=6...(12) HG2 ARG 44 + HA PHE 50 OK 32 81 - 39 - 2011/3.0=7, 779/3.0=7, 2014/3.0=7, 281/3.7=6...(11) ?HB3 LEU 73 - HA PHE 350 poor 8 65 - 13 - 779/2.9=3, 2014/3.0=2, 281/3.7=2, 2011/3.0=2 ?HB3 LEU 73 - HA PHE 50 poor 8 65 - 12 - 779/3.0=3, 2014/3.0=2, 281/3.7=2, 2011/3.0=2 QD2 LEU 65 - HA GLU 399 lone 4 100 - 4 - QD2 LEU 65 - HA GLU 99 lone 4 100 - 4 - ?HB3 LEU 73 - HA GLU 399 lone 3 83 - 3 - 234/3.6=2 ?HB3 LEU 73 - HA GLU 99 lone 3 83 - 3 - 234/3.6=2 HG2 ARG 44 - HA GLU 99 lone 2 98 - 2 - HG2 ARG 44 - HA GLU 399 lone 2 98 - 2 - Peak 2036 from c13no.peaks (0.46, 4.15, 59.94 ppm; 5.23 A): 0 out of 8 assignments used, low quality = 0.00: QD1 LEU 62 - HA PHE 50 poor 9 65 - 13 - 2302/3.7=4, 4.8/2029=2, 2301/3.0=1, 4.4/2033=1 QD1 LEU 62 - HA PHE 350 poor 9 65 - 13 - 2302/3.7=4, 4.8/2029=2, 2301/2.9=1, 4.4/2033=1 QD1 LEU 62 - HA GLU 399 lone 5 83 - 6 - 2270/5.7=1 QD1 LEU 62 - HA GLU 99 lone 4 83 - 5 - 2270/6.1=1 ?HB3 LEU 73 - HA GLU 399 lone 1 65 - 1 - ?HB3 LEU 73 - HA GLU 99 lone 1 65 - 1 - ?HB3 LEU 73 - HA PHE 50 lone 1 49 - 1 - ?HB3 LEU 73 - HA PHE 350 lone 1 49 - 1 - Peak 2037 from c13no.peaks (2.96, 2.87, 31.29 ppm; 2.50 A): 1 out of 4 assignments used, quality = 1.00: HB2 HIS 51 + HB3 HIS 51 OK 100 100 - 100 - 1.8=100 HB2 HIS 51 - HB3 HIS 351 OK 44 100 - 44 - 2040=14, 87/3.0=5, 3.0/2039=5, ~2040=4...(14) HE3 LYS 80 - HB3 HIS 351 lone 1 73 - 1 - HE3 LYS 80 - HB3 HIS 51 lone 1 73 - 1 - Peak 2038 from c13no.peaks (4.13, 2.87, 31.29 ppm; 4.65 A): 4 out of 14 assignments used, quality = 0.93: HA PHE 50 + HB3 HIS 51 OK 67 97 - 69 - 6.4=37, 796/4.0=16, 2041/1.8=11, 6.6/2054=8...(13) HA PHE 50 + HB3 HIS 351 OK 63 97 - 65 - 3.6/784=11, 796/3.8=11, 2041/1.8=10, 5.4/2039=10...(18) HA GLN 64 + HB3 HIS 351 OK 26 97 - 27 - 2041/1.8=4, 3.0/2042=4, 3.0/2043=3, ~2047=2...(11) HA GLN 64 + HB3 HIS 51 OK 23 97 - 24 - 2041/1.8=4, 3.0/2042=3, 3.0/2043=3, ~2047=2...(8) HA GLU 99 - HB3 HIS 351 poor 9 83 - 11 - 6.4/2044=2, 2041/1.8=1, 2.5/2044=1, 7.6/2042=1 HA ALA 102 - HB3 HIS 351 lone 9 100 - 8 - ~483=2, 2041/1.8=1 HA ALA 102 - HB3 HIS 51 lone 8 100 - 8 - ~483=2, 2041/1.8=1 HA GLU 99 - HB3 HIS 51 lone 8 83 - 9 - 6.4/2044=1, 2041/1.8=1, 2.5/2044=1 HA ARG 74 - HB3 HIS 351 lone 7 100 - 7 - 2041/1.8=1 HA ARG 74 - HB3 HIS 51 lone 6 100 - 6 - HD2 PRO 112 - HB3 HIS 351 lone 5 100 - 5 - HD2 PRO 112 - HB3 HIS 51 lone 5 100 - 5 - HA PRO 98 - HB3 HIS 351 lone 4 57 - 8 - 5.0/2044=2, 5.6/2042=2 HA PRO 98 - HB3 HIS 51 lone 4 57 - 6 - 5.0/2044=2, 5.6/2042=2 Peak 2039 from c13no.peaks (4.73, 2.87, 31.29 ppm; 3.56 A): 2 out of 2 assignments used, quality = 1.00: HA HIS 51 + HB3 HIS 51 OK 100 100 - 100 - 3.0=100 HA HIS 51 + HB3 HIS 351 OK 68 100 - 68 - 87/1.8=15, 3.0/2037=11, 3.0/784=8, 144/3.8=8...(19) Peak 2040 from c13no.peaks (2.88, 2.96, 31.29 ppm; 2.47 A): 1 out of 4 assignments used, quality = 1.00: HB3 HIS 51 + HB2 HIS 51 OK 100 100 - 100 - 1.8=100 HB3 HIS 51 - HB2 HIS 351 OK 44 100 - 44 - 2037=15, 2039/3.0=5, 3.0/87=5, ~2037=4...(14) HB3 CYS 49 - HB2 HIS 351 lone 7 100 - 7 - 69/8.9=1, 784/3.8=1, ~72=1 HB3 CYS 49 - HB2 HIS 51 lone 6 100 - 6 - 784/4.0=1 Peak 2041 from c13no.peaks (4.13, 2.96, 31.29 ppm; 4.62 A): 4 out of 14 assignments used, quality = 0.93: HA PHE 50 + HB2 HIS 51 OK 66 97 - 68 - 6.4=37, 3.6/782=20, 2038/1.8=11, 6.6/790=8...(10) HA PHE 50 + HB2 HIS 351 OK 62 97 - 64 - 3.6/782=16, 796/3.8=11, 2038/1.8=10, 5.4/87=10...(16) HA GLN 64 + HB2 HIS 351 OK 25 97 - 26 - 2038/1.8=4, 3.0/2047=4, 3.0/2048=3, ~2042=3...(11) HA GLN 64 + HB2 HIS 51 OK 23 97 - 24 - 2038/1.8=4, 3.0/2047=3, 3.0/2048=3, ~2042=2...(8) HA GLU 99 - HB2 HIS 351 poor 9 83 - 10 - 6.4/2049=1, 2038/1.8=1, 2.5/2049=1, 7.6/2047=1 HA ALA 102 - HB2 HIS 351 lone 8 100 - 8 - ~483=2, 2038/1.8=1 HA GLU 99 - HB2 HIS 51 lone 7 83 - 9 - 2038/1.8=1, 6.4/2049=1 HA ALA 102 - HB2 HIS 51 lone 7 100 - 7 - ~483=2, 2038/1.8=1 HA ARG 74 - HB2 HIS 351 lone 6 100 - 6 - 2038/1.8=1 HA ARG 74 - HB2 HIS 51 lone 6 100 - 6 - HD2 PRO 112 - HB2 HIS 351 lone 5 100 - 5 - HD2 PRO 112 - HB2 HIS 51 lone 5 100 - 5 - HA PRO 98 - HB2 HIS 351 lone 4 57 - 7 - 5.0/2049=2, 5.6/2047=2 HA PRO 98 - HB2 HIS 51 lone 3 57 - 6 - 5.0/2049=2, 5.6/2047=1 Peak 2042 from c13no.peaks (2.28, 2.87, 31.29 ppm; 4.31 A): 6 out of 28 assignments used, quality = 0.78: QG GLU 54 + HB3 HIS 351 OK 29 93 - 31 - 2.1/2044=7, 2047/1.8=6, ~2049=5, 2191/6.7=5...(8) QG GLU 54 + HB3 HIS 51 OK 25 93 - 27 - 2.1/2044=5, 2047/1.8=5, 2191/6.9=5, ~2049=4...(8) HB2 GLN 64 + HB3 HIS 351 OK 21 100 - 21 - 2047/1.8=4, 1.8/2043=3, 3.0/2038=3, ~2048=2...(7) HG2 PRO 97 + HB3 HIS 351 OK 21 99 - 21 - 2047/1.8=4, 2.3/2044=3, 3429/8.6=3, ~2049=2...(7) HB2 GLN 64 + HB3 HIS 51 OK 20 100 - 20 - 2047/1.8=4, 1.8/2043=3, 3.0/2038=3, ~2048=2...(8) HG2 PRO 97 + HB3 HIS 51 OK 16 99 - 16 - 2047/1.8=3, 2.3/2044=3, 7.7/2046=2, ~2049=2...(6) HG2 PRO 58 - HB3 HIS 351 poor 10 89 - 11 - 2179/8.6=3, 2047/1.8=2, 243/6.7=1, 786/3.8=1 HG2 PRO 58 - HB3 HIS 51 lone 7 89 - 8 - 2047/1.8=1, 243/6.9=1, 786/4.0=1, 2158/6.1=1 HB VAL 119 - HB3 HIS 351 lone 6 99 - 6 - 2047/1.8=1 HB VAL 119 - HB3 HIS 51 lone 5 99 - 5 - HG3 GLU 114 - HB3 HIS 351 lone 4 99 - 4 - HG2 PRO 40 - HB3 HIS 351 lone 4 97 - 4 - HG2 PRO 40 - HB3 HIS 51 lone 4 97 - 4 - HG3 GLU 114 - HB3 HIS 51 lone 4 99 - 4 - HG3 GLU 67 - HB3 HIS 351 lone 4 73 - 5 - 7.0/2045=1 HG3 GLU 67 - HB3 HIS 51 lone 3 73 - 5 - HB2 LEU 89 - HB3 HIS 351 lone 3 96 - 3 - HB2 LEU 89 - HB3 HIS 51 lone 3 96 - 3 - HB2 PRO 38 - HB3 HIS 351 lone 3 97 - 3 - HB2 PRO 38 - HB3 HIS 51 lone 2 97 - 2 - QB GLN 107 - HB3 HIS 351 lone 2 81 - 2 - QB GLN 107 - HB3 HIS 51 lone 1 81 - 2 - HG3 GLU 76 - HB3 HIS 351 lone 1 99 - 1 - HG3 GLU 76 - HB3 HIS 51 lone 1 99 - 1 - HG3 GLU 85 - HB3 HIS 351 lone 1 85 - 1 - HG3 GLU 85 - HB3 HIS 51 lone 1 85 - 1 - QG GLU 125 - HB3 HIS 351 lone 1 68 - 1 - QG GLU 125 - HB3 HIS 51 lone 1 68 - 1 - Peak 2043 from c13no.peaks (2.15, 2.87, 31.29 ppm; 4.56 A): 4 out of 20 assignments used, quality = 0.89: QG GLU 53 + HB3 HIS 351 OK 60 100 - 60 - 2086/1.8=17, 258/5.3=8, 2089/3.9=7, 2088/6.7=7...(17) QG GLU 53 + HB3 HIS 51 OK 57 100 - 57 - 2086/1.8=16, 258/5.3=7, 6.9/2054=7, 2089/4.0=7...(15) HB3 GLN 64 + HB3 HIS 351 OK 20 98 - 21 - 1.8/2042=4, 3.0/2038=3, ~2047=3, 2048/1.8=3...(6) HB3 GLN 64 + HB3 HIS 51 OK 19 98 - 19 - 1.8/2042=4, 3.0/2038=3, ~2047=3, 2048/1.8=3...(6) QG GLU 90 - HB3 HIS 351 lone 8 97 - 9 - 6.2/1408=3, 7.5/2045=2, 2048/1.8=1 QG GLU 90 - HB3 HIS 51 lone 8 97 - 8 - 6.2/1408=3, 7.5/2045=2, 2048/1.8=1 HB2 LEU 68 - HB3 HIS 351 lone 7 95 - 7 - 276/6.6=1, 3.0/2044=1 HB2 LEU 68 - HB3 HIS 51 lone 6 95 - 7 - 276/6.4=2, 265/8.1=1 QB GLU 67 - HB3 HIS 351 lone 4 63 - 7 - 5.3/2045=2 QB GLN 71 - HB3 HIS 351 lone 4 98 - 4 - QB GLU 67 - HB3 HIS 51 lone 4 63 - 7 - 5.3/2045=2 QB GLN 71 - HB3 HIS 51 lone 4 98 - 4 - HG3 MET 83 - HB3 HIS 351 lone 3 100 - 3 - HG3 MET 83 - HB3 HIS 51 lone 3 100 - 3 - HB2 GLU 60 - HB3 HIS 351 lone 3 73 - 4 - HB2 GLU 60 - HB3 HIS 51 lone 2 73 - 3 - HB2 LEU 118 - HB3 HIS 351 lone 1 60 - 2 - HB2 LEU 118 - HB3 HIS 51 lone 1 60 - 2 - QB GLU 85 - HB3 HIS 351 lone 1 65 - 1 - QB GLU 85 - HB3 HIS 51 lone 1 65 - 1 - Peak 2044 from c13no.peaks (2.02, 2.87, 31.29 ppm; 4.63 A): 4 out of 26 assignments used, quality = 0.65: QB GLU 54 + HB3 HIS 351 OK 33 99 - 33 - 2049/1.8=8, 2.1/2042=6, 6.0/2043=5, ~2047=4...(9) QB GLU 54 + HB3 HIS 51 OK 27 99 - 27 - 2049/1.8=7, 8.0/2054=5, 2.1/2042=5, 6.0/2043=4...(7) HB3 PRO 97 + HB3 HIS 351 OK 18 98 - 18 - 2.3/2042=4, 2049/1.8=4, ~2047=3, 7.6/2046=2 HB3 PRO 97 + HB3 HIS 51 OK 14 98 - 15 - 2.3/2042=3, 2049/1.8=3, 7.6/2046=2, 794/4.6=2 QB GLN 82 - HB3 HIS 351 poor 8 65 - 12 - ~343=8, 2049/1.8=2 QB GLN 82 - HB3 HIS 51 poor 8 65 - 12 - ~343=8, 2049/1.8=2 QB GLU 99 - HB3 HIS 351 lone 6 83 - 7 - 2049/1.8=1, 2.5/2038=1, 7.4/2042=1 HG LEU 68 - HB3 HIS 351 lone 5 93 - 6 - 2049/1.8=1 HG LEU 68 - HB3 HIS 51 lone 5 93 - 5 - QB GLU 99 - HB3 HIS 51 lone 5 83 - 6 - 2.5/2038=1, 2049/1.8=1 HB2 GLU 81 - HB3 HIS 351 lone 3 96 - 3 - HB2 GLU 81 - HB3 HIS 51 lone 3 96 - 3 - HG LEU 93 - HB3 HIS 351 lone 3 60 - 5 - 8.5/2046=2 HG LEU 93 - HB3 HIS 51 lone 3 60 - 4 - 8.5/2046=2 QG PRO 38 - HB3 HIS 351 lone 2 83 - 3 - HB3 GLU 60 - HB3 HIS 351 lone 2 81 - 3 - HB2 GLU 113 - HB3 HIS 351 lone 2 98 - 2 - HB3 GLU 60 - HB3 HIS 51 lone 2 81 - 3 - QG PRO 38 - HB3 HIS 51 lone 2 83 - 2 - HB2 GLU 113 - HB3 HIS 51 lone 2 98 - 2 - HB2 GLU 41 - HB3 HIS 351 lone 2 68 - 3 - 7.9/2046=1 HB2 GLU 41 - HB3 HIS 51 lone 2 68 - 3 - HB2 ARG 103 - HB3 HIS 351 lone 1 57 - 2 - HB2 ARG 103 - HB3 HIS 51 lone 1 57 - 2 - HG3 GLN 101 - HB3 HIS 351 lone 1 65 - 2 - HG3 GLN 101 - HB3 HIS 51 lone 1 65 - 1 - Peak 2045 from c13no.peaks (1.85, 2.87, 31.29 ppm; 5.50 A): 6 out of 12 assignments used, quality = 0.66: HG2 GLN 91 + HB3 HIS 351 OK 24 92 - 27 - ~1406=15, 4.0/1408=7, 776/7.3=2, 793/4.7=1 HG2 GLN 91 + HB3 HIS 51 OK 24 92 - 26 - ~1406=15, 4.0/1408=7, 776/6.9=2, 793/4.6=1 HG LEU 96 + HB3 HIS 351 OK 13 81 - 17 - 793/4.7=7, 6.4/2046=5, 7.8/2042=2, 793/2054=1 QB ARG 66 + HB3 HIS 351 OK 13 99 - 13 - 793/4.7=4, 776/7.3=2, 7.9/2038=2, ~2051=1 QB ARG 66 + HB3 HIS 51 OK 12 99 - 12 - 793/4.6=4, 776/6.9=2, 7.9/2038=1, ~2051=1 HG LEU 96 + HB3 HIS 51 OK 12 81 - 15 - 793/4.6=7, 6.4/2046=5, 7.8/2042=1, 8.6/2044=1 HB2 LYS 80 - HB3 HIS 351 poor 9 83 - 10 - 793/4.7=2, 3.0/2046=1, ~2855=1 HB2 LYS 80 - HB3 HIS 51 lone 8 83 - 9 - 793/4.6=2, 3.0/2046=1, ~2855=1 HG2 ARG 103 - HB3 HIS 351 lone 3 83 - 3 - HG2 ARG 103 - HB3 HIS 51 lone 2 83 - 3 - HB2 LEU 122 - HB3 HIS 351 lone 2 100 - 2 - HB2 LEU 122 - HB3 HIS 51 lone 2 100 - 2 - Peak 2046 from c13no.peaks (1.62, 2.87, 31.29 ppm; 4.87 A): 4 out of 14 assignments used, quality = 0.94: QB ALA 95 + HB3 HIS 351 OK 67 97 - 69 - 1718/3.0=21, 1727/4.7=14, 1713/6.0=8, 1714/6.3=6...(21) QB ALA 95 + HB3 HIS 51 OK 63 97 - 65 - 1718/3.0=21, 1727/4.6=14, 1713/6.2=7, 2051/1.8=6...(18) QB ALA 43 + HB3 HIS 351 OK 30 95 - 32 - 1631/3.0=9, ~740=4, 2051/1.8=3, 787/3.8=3...(10) QG ARG 48 + HB3 HIS 351 OK 29 100 - 30 - 4.3/761=4, 6.0/69=3, ~2050=2, 787/3.8=2...(15) QB ALA 43 - HB3 HIS 51 OK 28 95 - 29 - 1631/3.0=9, ~740=4, 2051/1.8=3, 792/4.6=3...(11) QG ARG 48 - HB3 HIS 51 OK 25 100 - 25 - 4.3/761=3, 777/6.9=3, ~2050=2, 8.9/2038=2...(10) HG2 LYS 80 - HB3 HIS 351 OK 10 100 - 10 - 3.0/2045=2, 2855/1.8=1 HG2 LYS 80 - HB3 HIS 51 lone 10 100 - 9 - 3.0/2045=2, 2855/1.8=1 HG LEU 45 - HB3 HIS 351 lone 9 99 - 10 - 278/6.6=1, 787/3.8=1, 2008/6.3=1, 2012/6.3=1 HG LEU 45 - HB3 HIS 51 lone 8 99 - 8 - 278/6.4=1 QG ARG 46 - HB3 HIS 351 lone 2 71 - 3 - QG ARG 46 - HB3 HIS 51 lone 2 71 - 3 - ?HB3 LEU 73 - HB3 HIS 351 lone 1 45 - 1 - ?HB3 LEU 73 - HB3 HIS 51 lone 1 45 - 1 - Peak 2047 from c13no.peaks (2.28, 2.96, 31.29 ppm; 4.35 A): 7 out of 28 assignments used, quality = 0.82: QG GLU 54 + HB2 HIS 351 OK 32 93 - 34 - 2.1/2049=7, 2042/1.8=6, 7.1/2086=5, ~2044=5...(9) QG GLU 54 + HB2 HIS 51 OK 28 93 - 30 - 2.1/2049=6, 7.1/2086=5, 2042/1.8=5, 2191/6.9=5...(9) HB2 GLN 64 + HB2 HIS 351 OK 22 100 - 22 - 2042/1.8=4, 1.8/2048=3, 3.0/2041=3, ~2043=2...(8) HG2 PRO 97 + HB2 HIS 351 OK 21 99 - 21 - 2042/1.8=4, 3429/8.6=3, 2.3/2049=3, ~2044=3...(7) HB2 GLN 64 + HB2 HIS 51 OK 20 100 - 21 - 2042/1.8=4, 1.8/2048=3, 3.0/2041=3, ~2043=2...(8) HG2 PRO 97 + HB2 HIS 51 OK 16 99 - 16 - 2042/1.8=3, 2.3/2049=3, ~2044=2, 7.7/2051=2...(6) HG2 PRO 58 + HB2 HIS 351 OK 10 89 - 11 - 2179/8.6=3, 2042/1.8=2, 243/6.7=1, 786/3.8=1 HG2 PRO 58 - HB2 HIS 51 lone 7 89 - 8 - 2042/1.8=1, 243/6.9=1, 786/4.0=1, 2158/6.1=1 HB VAL 119 - HB2 HIS 351 lone 6 99 - 6 - 2042/1.8=1, 243/6.7=1 HB VAL 119 - HB2 HIS 51 lone 5 99 - 5 - 2042/1.8=1 HG3 GLU 114 - HB2 HIS 351 lone 5 99 - 5 - HG2 PRO 40 - HB2 HIS 351 lone 5 97 - 5 - HG2 PRO 40 - HB2 HIS 51 lone 4 97 - 4 - HG3 GLU 114 - HB2 HIS 51 lone 4 99 - 4 - HG3 GLU 67 - HB2 HIS 351 lone 3 73 - 5 - HG3 GLU 67 - HB2 HIS 51 lone 3 73 - 4 - HB2 LEU 89 - HB2 HIS 351 lone 3 96 - 3 - HB2 LEU 89 - HB2 HIS 51 lone 3 96 - 3 - HB2 PRO 38 - HB2 HIS 351 lone 3 97 - 3 - HB2 PRO 38 - HB2 HIS 51 lone 2 97 - 2 - QB GLN 107 - HB2 HIS 351 lone 2 81 - 2 - QB GLN 107 - HB2 HIS 51 lone 2 81 - 2 - HG3 GLU 76 - HB2 HIS 351 lone 1 99 - 1 - HG3 GLU 76 - HB2 HIS 51 lone 1 99 - 1 - HG3 GLU 85 - HB2 HIS 351 lone 1 85 - 2 - HG3 GLU 85 - HB2 HIS 51 lone 1 85 - 1 - QG GLU 125 - HB2 HIS 351 lone 1 68 - 1 - QG GLU 125 - HB2 HIS 51 lone 1 68 - 1 - Peak 2048 from c13no.peaks (2.13, 2.96, 31.29 ppm; 4.56 A): 4 out of 28 assignments used, quality = 0.82: QG GLU 53 + HB2 HIS 351 OK 49 83 - 59 - 2086=16, 2043/1.8=8, 2092/5.3=6, 2089/3.9=6...(18) QG GLU 53 + HB2 HIS 51 OK 47 83 - 57 - 2086=15, 2043/1.8=8, 6.9/790=7, 2092/5.3=6...(17) HB3 GLN 64 + HB2 HIS 351 OK 20 99 - 21 - 1.8/2047=4, 3.0/2041=3, ~2042=3, 2043/1.8=3...(6) HB3 GLN 64 + HB2 HIS 51 OK 19 99 - 19 - 1.8/2047=4, 3.0/2041=3, ~2042=3, 2043/1.8=3...(6) QG GLU 90 - HB2 HIS 351 lone 8 99 - 8 - 7.5/1406=5, 2043/1.8=1 QG GLU 90 - HB2 HIS 51 lone 8 99 - 8 - 7.5/1406=5, 2043/1.8=1 QB GLU 67 - HB2 HIS 351 lone 6 97 - 6 - 2253/4.7=1 QB GLU 67 - HB2 HIS 51 lone 6 97 - 6 - 2253/4.6=1 QB GLN 71 - HB2 HIS 351 lone 4 99 - 4 - QB GLN 71 - HB2 HIS 51 lone 4 99 - 4 - HB2 GLU 60 - HB2 HIS 351 lone 4 99 - 4 - HB2 GLU 60 - HB2 HIS 51 lone 4 99 - 4 - HB2 LEU 68 - HB2 HIS 351 lone 4 57 - 6 - 276/6.6=1 HB2 LEU 68 - HB2 HIS 51 lone 3 57 - 6 - 276/6.4=2 HG3 PRO 40 - HB2 HIS 351 lone 3 78 - 4 - HG3 MET 83 - HB2 HIS 351 lone 3 89 - 3 - QB GLU 114 - HB2 HIS 351 lone 3 85 - 3 - HG3 PRO 40 - HB2 HIS 51 lone 3 78 - 3 - HG3 MET 83 - HB2 HIS 51 lone 2 89 - 3 - QB GLU 114 - HB2 HIS 51 lone 2 85 - 3 - HB2 LEU 118 - HB2 HIS 351 lone 2 96 - 2 - QB GLN 59 - HB2 HIS 351 lone 2 76 - 2 - HB2 LEU 118 - HB2 HIS 51 lone 2 96 - 2 - QB GLU 85 - HB2 HIS 351 lone 2 97 - 2 - QB GLU 85 - HB2 HIS 51 lone 2 97 - 2 - QB GLN 59 - HB2 HIS 51 lone 2 76 - 2 - HG2 PRO 109 - HB2 HIS 351 lone 1 65 - 1 - HG2 PRO 109 - HB2 HIS 51 lone 1 65 - 1 - Peak 2049 from c13no.peaks (2.02, 2.96, 31.29 ppm; 4.80 A): 4 out of 26 assignments used, quality = 0.72: QB GLU 54 + HB2 HIS 351 OK 39 99 - 40 - 6.0/2086=9, 2044/1.8=8, 2.1/2047=6, 8.0/790=5...(11) QB GLU 54 + HB2 HIS 51 OK 34 99 - 35 - 6.0/2086=8, 2044/1.8=7, 8.0/790=6, 2.1/2047=6...(10) HB3 PRO 97 + HB2 HIS 351 OK 18 98 - 19 - 2044/1.8=5, 2.3/2047=4, ~2042=3, 7.6/2051=2 HB3 PRO 97 + HB2 HIS 51 OK 15 98 - 16 - 2044/1.8=4, 2.3/2047=3, ~2042=2, 7.6/2051=2 QB GLN 82 - HB2 HIS 351 poor 9 65 - 13 - ~343=9, 2044/1.8=2 QB GLN 82 - HB2 HIS 51 poor 8 65 - 13 - ~343=8, 2044/1.8=2 QB GLU 99 - HB2 HIS 351 lone 6 83 - 8 - 2044/1.8=2, 2.5/2041=1, 7.4/2047=1 HG LEU 68 - HB2 HIS 351 lone 5 93 - 6 - 2044/1.8=1 QB GLU 99 - HB2 HIS 51 lone 5 83 - 6 - 2044/1.8=1, 2.5/2041=1 HG LEU 68 - HB2 HIS 51 lone 5 93 - 5 - 2044/1.8=1 HB2 GLU 81 - HB2 HIS 351 lone 4 96 - 4 - HB2 GLU 81 - HB2 HIS 51 lone 3 96 - 3 - HG LEU 93 - HB2 HIS 351 lone 3 60 - 5 - 8.5/2051=2 HB3 GLU 60 - HB2 HIS 351 lone 3 81 - 4 - HG LEU 93 - HB2 HIS 51 lone 3 60 - 5 - 8.5/2051=2 HB2 GLU 113 - HB2 HIS 351 lone 3 98 - 3 - HB3 GLU 60 - HB2 HIS 51 lone 3 81 - 3 - QG PRO 38 - HB2 HIS 351 lone 3 83 - 3 - HB2 GLU 113 - HB2 HIS 51 lone 2 98 - 2 - HB2 GLU 41 - HB2 HIS 351 lone 2 68 - 3 - 7.9/2051=1 QG PRO 38 - HB2 HIS 51 lone 2 83 - 3 - HB2 GLU 41 - HB2 HIS 51 lone 2 68 - 3 - 7.9/2051=1 HB2 ARG 103 - HB2 HIS 351 lone 1 57 - 3 - HB2 ARG 103 - HB2 HIS 51 lone 1 57 - 2 - HG3 GLN 101 - HB2 HIS 351 lone 1 65 - 2 - HG3 GLN 101 - HB2 HIS 51 lone 1 65 - 2 - Peak 2050 from c13no.peaks (1.78, 2.96, 31.29 ppm; 5.04 A): 6 out of 30 assignments used, quality = 0.94: HB3 GLU 53 + HB2 HIS 351 OK 48 95 - 51 - 2.5/2086=18, ~2043=8, 2790/3.0=7, 7.3/790=7...(12) HB3 GLU 53 + HB2 HIS 51 OK 48 95 - 51 - 2.5/2086=18, 7.3/790=8, ~2043=8, 2790/3.0=7...(11) HG2 ARG 78 + HB2 HIS 351 OK 39 98 - 40 - ~2788=12, 2790/3.0=10, ~2813=9, ~2810=9...(8) HG2 ARG 78 + HB2 HIS 51 OK 37 98 - 38 - ~2788=12, 2790/3.0=9, ~2813=9, ~2810=9...(7) QB ARG 48 + HB2 HIS 51 OK 23 100 - 23 - 8.7/782=5, 7.4/2041=4, 260/5.3=3, 7.5/2056=3...(8) QB ARG 48 + HB2 HIS 351 OK 23 100 - 23 - 8.7/782=4, 7.4/2041=4, 260/5.3=4, ~2046=3...(9) HB3 GLU 41 - HB2 HIS 351 lone 4 87 - 4 - 7.9/2051=1 HB2 LEU 45 - HB2 HIS 351 lone 4 78 - 5 - 7.6/2051=1, 3.0/2051=1 HB2 LEU 45 - HB2 HIS 51 lone 3 78 - 4 - 7.6/2051=1 HB3 GLU 41 - HB2 HIS 51 lone 3 87 - 4 - 7.9/2051=1 QE MET 83 - HB2 HIS 351 lone 3 100 - 3 - HB3 ARG 74 - HB2 HIS 351 lone 3 83 - 4 - 3.0/2041=1 QE MET 83 - HB2 HIS 51 lone 3 100 - 3 - HB3 ARG 74 - HB2 HIS 51 lone 3 83 - 3 - HB2 LEU 62 - HB2 HIS 351 lone 2 71 - 3 - 4.6/2057=2 HB2 LEU 62 - HB2 HIS 51 lone 2 71 - 3 - 4.6/2057=2 QB LEU 84 - HB2 HIS 351 lone 2 78 - 2 - QB LEU 84 - HB2 HIS 51 lone 2 78 - 2 - HB2 ARG 108 - HB2 HIS 351 lone 1 93 - 1 - HB2 LEU 86 - HB2 HIS 351 lone 1 95 - 1 - HB2 ARG 108 - HB2 HIS 51 lone 1 93 - 1 - HB2 LEU 86 - HB2 HIS 51 lone 1 95 - 1 - HB3 ARG 124 - HB2 HIS 351 lone 1 81 - 1 - HB3 ARG 124 - HB2 HIS 51 lone 1 81 - 1 - HG LEU 86 - HB2 HIS 351 lone 1 63 - 1 - HG LEU 86 - HB2 HIS 51 lone 1 63 - 1 - HG3 PRO 109 - HB2 HIS 351 lone 1 60 - 1 - HG3 PRO 109 - HB2 HIS 51 lone 1 60 - 1 - HG3 ARG 123 - HB2 HIS 351 lone 1 71 - 1 - HG3 ARG 123 - HB2 HIS 51 lone 1 71 - 1 - Peak 2051 from c13no.peaks (1.61, 2.96, 31.29 ppm; 5.20 A): 3 out of 18 assignments used, quality = 0.95: QB ALA 95 + HB2 HIS 351 OK 74 99 - 74 - 1718/3.0=23, 1727/4.7=16, 1713/6.0=9, 2046/1.8=8...(22) QB ALA 95 + HB2 HIS 51 OK 71 99 - 71 - 1718/3.0=23, 1727/4.6=16, 1713/6.2=9, 2046/1.8=8...(21) QB ALA 43 + HB2 HIS 351 OK 36 100 - 36 - 1631/3.0=10, ~740=5, 2046/1.8=4, 787/3.8=3...(13) QB ALA 43 - HB2 HIS 51 OK 34 100 - 34 - 1631/3.0=10, ~740=4, 2046/1.8=3, 792/4.6=3...(14) QG ARG 48 - HB2 HIS 351 OK 25 96 - 27 - 2046/1.8=4, 2.1/2050=3, 787/3.8=3, 8.9/2041=3...(12) QG ARG 48 - HB2 HIS 51 OK 22 96 - 23 - 2.1/2050=4, 2046/1.8=3, 777/6.9=3, 8.9/2041=3...(9) QG ARG 66 - HB2 HIS 351 OK 13 92 - 15 - ~2045=3, 2418/6.0=1, 792/4.7=1, 8.1/2041=1 QG ARG 66 - HB2 HIS 51 OK 12 92 - 13 - ~2045=3, 792/4.6=1, 2418/6.1=1, 8.1/2041=1 HG2 LYS 80 - HB2 HIS 351 OK 11 90 - 12 - ~2045=2, 2046/1.8=1, 2855=1 HG LEU 45 - HB2 HIS 351 OK 11 98 - 11 - 787/3.8=1, 2012/6.3=1, 2046/1.8=1, 278/6.6=1 HG2 LYS 80 - HB2 HIS 51 OK 10 90 - 11 - ~2045=2, 2046/1.8=1, 2855=1 HG LEU 45 - HB2 HIS 51 lone 10 98 - 10 - 278/6.4=1, 787/4.0=1, 2046/1.8=1 QG ARG 74 - HB2 HIS 351 lone 5 83 - 5 - 3.4/2041=1 QG ARG 74 - HB2 HIS 51 lone 4 83 - 5 - HG12 ILE 100 - HB2 HIS 351 lone 2 60 - 4 - 234/8.6=1 HG12 ILE 100 - HB2 HIS 51 lone 1 60 - 2 - ?HB3 LEU 73 - HB2 HIS 351 lone 1 47 - 1 - ?HB3 LEU 73 - HB2 HIS 51 lone 1 47 - 1 - Peak 2052 from c13no.peaks (7.04, 2.87, 31.29 ppm; 4.41 A): 4 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB3 HIS 51 OK 100 100 - 100 - 4.0=100 QD PHE 50 + HB3 HIS 51 OK 58 95 - 61 - 6.4=33, 4.4/784=11, 2056/1.8=8, 6.4/2054=8...(11) QD PHE 50 + HB3 HIS 351 OK 57 95 - 60 - 4.4/784=9, 75/3.8=8, 2056/1.8=8, 5.9/2039=7...(19) HD2 HIS 51 + HB3 HIS 351 OK 53 100 - 53 - 4.0/2037=12, 4.8/2039=10, 320/3.8=8, 2056/1.8=7...(16) QE PHE 92 - HB3 HIS 351 OK 13 96 - 13 - 109/8.6=3, 8.3/1408=2, 2056/1.8=2, 142/3.8=1 QE PHE 92 - HB3 HIS 51 lone 8 96 - 9 - 8.3/1408=2, 152/4.6=1, 142/4.0=1, 2056/1.8=1 Peak 2054 from c13no.peaks (8.30, 2.87, 31.29 ppm; 4.34 A): 2 out of 4 assignments used, quality = 0.98: H TYR 52 + HB3 HIS 51 OK 94 100 - 94 - 4.6=82, 151/3.0=27, 790/1.8=25, 4.6/784=10...(17) H TYR 52 + HB3 HIS 351 OK 70 100 - 70 - 790/1.8=20, 151/3.0=14, 3.6/2039=14, 4.6/2037=9...(19) H GLN 71 - HB3 HIS 351 lone 4 97 - 4 - H GLN 71 - HB3 HIS 51 lone 4 97 - 4 - Peak 2055 from c13no.peaks (7.73, 2.87, 31.29 ppm; 3.96 A): 2 out of 10 assignments used, quality = 0.99: H HIS 51 + HB3 HIS 51 OK 98 99 - 98 - 4.0=97, 782/1.8=23, 4.6/2054=10, 320/4.0=7...(13) H HIS 51 + HB3 HIS 351 OK 76 99 - 77 - 782/1.8=18, 784=15, 3.0/2039=13, 144/3.0=12...(23) H ALA 63 - HB3 HIS 351 OK 16 100 - 16 - 2057/1.8=3, 320/3.9=2, 148/4.7=1, 6.4/2038=1 H ALA 63 - HB3 HIS 51 OK 13 100 - 13 - 2057/1.8=2, 320/4.0=2, 148/4.6=1, 75/6.4=1 H THR 56 - HB3 HIS 351 OK 13 90 - 15 - 2057/1.8=2, 6.5/2044=2, 63/6.7=2, 814/8.4=2...(7) H THR 56 - HB3 HIS 51 OK 10 90 - 12 - 2057/1.8=2, 6.5/2044=2, 63/6.9=2, 148/4.6=2 H GLU 90 - HB3 HIS 351 lone 7 92 - 7 - 6.3/1408=2, 7.8/2045=1 H GLU 90 - HB3 HIS 51 lone 6 92 - 7 - 6.3/1408=2, 7.8/2045=1 H ALA 117 - HB3 HIS 351 lone 2 63 - 3 - H ALA 117 - HB3 HIS 51 lone 1 63 - 2 - Peak 2056 from c13no.peaks (7.04, 2.96, 31.29 ppm; 4.41 A): 4 out of 6 assignments used, quality = 1.00: HD2 HIS 51 + HB2 HIS 51 OK 100 100 - 100 - 4.0=100 QD PHE 50 + HB2 HIS 51 OK 58 95 - 61 - 6.4=33, 4.4/782=15, 6.4/790=8, 2052/1.8=8...(12) QD PHE 50 + HB2 HIS 351 OK 55 95 - 59 - 4.4/782=12, 75/3.8=8, 2052/1.8=8, 5.9/87=7...(16) HD2 HIS 51 + HB2 HIS 351 OK 52 100 - 52 - 4.0/2037=12, 4.8/87=10, 320/3.8=8, 5.8/782=8...(15) QE PHE 92 - HB2 HIS 351 OK 12 96 - 12 - 109/8.6=3, 2052/1.8=2, 142/3.8=1, 152/4.7=1 QE PHE 92 - HB2 HIS 51 lone 8 96 - 8 - 152/4.6=1, 2052/1.8=1, 142/4.0=1 Peak 2057 from c13no.peaks (7.73, 2.96, 31.29 ppm; 3.92 A): 2 out of 10 assignments used, quality = 0.99: H HIS 51 + HB2 HIS 51 OK 96 99 - 97 - 4.0=94, 784/1.8=17, 4.6/790=11, 320/4.0=7...(13) H HIS 51 + HB2 HIS 351 OK 75 99 - 76 - 782=21, 3.0/87=13, 784/1.8=13, 144/3.0=12...(20) H ALA 63 - HB2 HIS 351 OK 16 100 - 16 - 2055/1.8=2, 320/3.9=2, 148/4.7=1, 6.4/2041=1 H THR 56 - HB2 HIS 351 OK 14 90 - 15 - 6.5/2049=2, 2055/1.8=2, 63/6.7=2, 814/8.4=2...(8) H ALA 63 - HB2 HIS 51 OK 14 100 - 14 - 2055/1.8=2, 320/4.0=2, 148/4.6=1, 75/6.4=1 H THR 56 - HB2 HIS 51 OK 12 90 - 14 - 6.5/2049=2, 2055/1.8=2, 63/6.9=2, 148/4.6=2...(7) H GLU 90 - HB2 HIS 351 lone 6 92 - 7 - 7.8/1406=3, 2055/1.8=1 H GLU 90 - HB2 HIS 51 lone 6 92 - 6 - 7.8/1406=3 H ALA 117 - HB2 HIS 351 lone 2 63 - 3 - H ALA 117 - HB2 HIS 51 lone 1 63 - 2 - Peak 2058 from c13no.peaks (8.30, 2.96, 31.29 ppm; 4.30 A): 2 out of 4 assignments used, quality = 0.98: H TYR 52 + HB2 HIS 51 OK 93 99 - 93 - 4.6=79, 151/3.0=27, 2054/1.8=21, 4.6/782=14...(16) H TYR 52 + HB2 HIS 351 OK 75 99 - 76 - 790=21, 2054/1.8=15, 151/3.0=14, 3.6/87=13...(19) H GLN 71 - HB2 HIS 351 lone 4 99 - 4 - H GLN 71 - HB2 HIS 51 lone 4 99 - 4 - Peak 2059 from c13no.peaks (1.61, 2.78, 39.76 ppm; 4.35 A): 2 out of 16 assignments used, quality = 0.93: QB ALA 95 + QB TYR 352 OK 75 100 - 75 - 1713=19, 1727/3.4=16, 246/2.1=12, 1718/5.4=10...(26) QB ALA 95 + QB TYR 52 OK 74 100 - 74 - 1713=18, 1727/3.4=16, 246/2.1=12, 1718/5.3=10...(26) QB ALA 43 - QB TYR 352 OK 26 100 - 26 - 1631/5.4=5, 246/2.1=4, 792/3.4=3, 1655/3.9=2...(9) QB ALA 43 - QB TYR 52 OK 25 100 - 25 - 1631/5.3=5, 246/2.1=3, 792/3.4=3, 1655/4.0=2...(9) QG ARG 48 - QB TYR 352 OK 17 100 - 17 - 246/2.1=2, 792/3.4=2, 2046/6.0=1, 7.4/1976=1...(7) QG ARG 48 - QB TYR 52 OK 15 100 - 15 - 246/2.1=2, 792/3.4=1, 7.4/1976=1, 6.9/299=1...(7) QG ARG 66 - QB TYR 352 OK 11 76 - 15 - ~793=2, 2418/2.5=2, 246/2.1=2, 792/3.4=1 QG ARG 66 - QB TYR 52 OK 11 76 - 15 - ~793=2, 2418/2.5=1, 246/2.1=1, 792/3.4=1 HG LEU 45 - QB TYR 352 lone 7 100 - 7 - HG LEU 45 - QB TYR 52 lone 7 100 - 7 - HG2 LYS 80 - QB TYR 352 lone 6 99 - 6 - HG2 LYS 80 - QB TYR 52 lone 6 99 - 6 - QG ARG 74 - QB TYR 352 lone 3 63 - 5 - QG ARG 74 - QB TYR 52 lone 3 63 - 5 - ?HB3 LEU 73 - QB TYR 352 lone 0 46 - 1 - ?HB3 LEU 73 - QB TYR 52 lone 0 46 - 1 - Peak 2060 from c13no.peaks (-0.07, 2.78, 39.76 ppm; 4.63 A): 2 out of 2 assignments used, quality = 0.93: QD2 LEU 96 + QB TYR 352 OK 74 100 - 74 - 252/2.1=24, 240/3.9=17, 1749=15, ~251=12...(21) QD2 LEU 96 + QB TYR 52 OK 74 100 - 74 - 252/2.1=24, 240/3.9=17, 1749=15, ~251=12...(21) Peak 2061 from c13no.peaks (3.81, 2.78, 39.76 ppm; 4.82 A): 6 out of 30 assignments used, quality = 1.00: HD2 PRO 97 + QB TYR 352 OK 77 99 - 77 - 3426/2.1=19, ~3421=14, 3423/3.9=14, 5.3/2060=11...(20) HD2 PRO 97 + QB TYR 52 OK 76 99 - 77 - 3426/2.1=19, ~3421=14, 3423/3.9=14, 5.3/2060=11...(20) HD3 PRO 58 + QB TYR 352 OK 64 100 - 64 - 2161/2.1=19, 2160/3.9=13, ~41=7, 1.8/91=7...(20) HD3 PRO 58 + QB TYR 52 OK 63 100 - 63 - 2161/2.1=19, 2160/3.9=13, ~41=7, 1.8/91=7...(20) HA GLU 54 + QB TYR 52 OK 63 85 - 74 - 7.7=24, 2184/2.1=17, 2183/3.9=15, ~2191=10...(21) HA GLU 54 + QB TYR 352 OK 60 85 - 70 - 2184/2.1=17, 2183/3.9=15, ~2191=9, 3.0/2067=7...(26) HD3 PRO 98 - QB TYR 352 OK 23 76 - 31 - 5.5/3382=6, 8.0/2060=5, 8.5/1713=3, ~3432=3...(9) HD3 PRO 98 - QB TYR 52 OK 23 76 - 30 - 5.5/3382=5, 8.0/2060=5, ~3432=3, 8.5/1713=3...(9) HA2 GLY 94 - QB TYR 352 OK 21 73 - 29 - 4.4/1713=12, 3.6/1114=9, 8.5/2060=4, 8.0/3343=2 HA2 GLY 94 - QB TYR 52 OK 21 73 - 28 - 4.4/1713=12, 3.6/1114=9, 8.5/2060=4, 8.0/3343=2 HA ARG 66 - QB TYR 352 OK 12 96 - 13 - ~793=2, 3.3/2059=1, ~2418=1 HA ARG 48 - QB TYR 352 OK 12 78 - 16 - 6.1/1976=2, 1997/8.5=2, 3.4/2059=2, 6.6/299=2 HA ARG 66 - QB TYR 52 OK 12 96 - 13 - ~793=2, 3.3/2059=1, ~2418=1 HA ARG 48 - QB TYR 52 OK 12 78 - 15 - 1997/8.4=2, 6.1/1976=2, 3.4/2059=2, 6.6/299=2 HD3 PRO 112 - QB TYR 352 lone 5 99 - 6 - HD3 PRO 112 - QB TYR 52 lone 5 99 - 5 - HA VAL 104 - QB TYR 352 lone 5 92 - 6 - HA VAL 104 - QB TYR 52 lone 5 92 - 6 - HA LYS 80 - QB TYR 352 lone 5 78 - 6 - HA LYS 80 - QB TYR 52 lone 5 78 - 6 - HA GLU 113 - QB TYR 352 lone 4 93 - 5 - HA GLU 113 - QB TYR 52 lone 4 93 - 4 - HD2 PRO 126 - QB TYR 352 lone 3 97 - 3 - HD2 PRO 126 - QB TYR 52 lone 3 97 - 3 - HA3 GLY 110 - QB TYR 352 lone 3 99 - 3 - HA3 GLY 110 - QB TYR 52 lone 2 99 - 2 - HA GLU 81 - QB TYR 352 lone 3 81 - 3 - HA GLU 81 - QB TYR 52 lone 2 81 - 3 - QA GLY 128 - QB TYR 352 lone 1 68 - 2 - QA GLY 128 - QB TYR 52 lone 1 68 - 2 - Peak 2062 from c13no.peaks (1.54, 4.10, 59.08 ppm; 3.45 A): 4 out of 48 assignments used, quality = 0.67: QB ALA 63 + HA GLN 64 OK 39 62 - 62 - 4.9=35, 911/2.9=13, 934/3.6=6, 2.9/390=4...(16) QB ALA 63 + HA GLN 364 OK 29 62 - 47 - 911/2.9=8, 934/3.6=6, 155=5, 2321/3.6=5...(21) HB2 LEU 96 + HA TYR 352 OK 12 99 - 13 - ~2060=5, ~1749=3, ~3343=2, ~793=2 HB2 LEU 96 + HA TYR 52 OK 12 99 - 13 - ~2060=5, ~1749=3, ~3343=2, ~793=2 QB ALA 117 - HA GLU 414 poor 9 59 - 15 - 2.9/577=3, 1694/3.0=2, ~574=1, 7.4/568=1 QB ALA 117 - HA GLU 114 poor 9 59 - 15 - 2.9/577=3, 1694/3.0=2, 1693/6.4=2, ~574=2 HB3 ARG 78 - HA TYR 352 lone 7 99 - 7 - 3.5/90=1 HB3 ARG 78 - HA TYR 52 lone 6 99 - 7 - 3.5/90=1 QB ALA 63 - HA TYR 352 lone 6 95 - 6 - 2.9/390=1 QB ALA 63 - HA TYR 52 lone 6 95 - 6 - 2.9/390=1 QB ALA 117 - HA TYR 352 lone 5 93 - 5 - 2.9/577=1, ~1289=1 HB2 LEU 96 - HA GLN 364 lone 5 67 - 8 - 926/5.2=1, 917/5.2=1 QB ALA 117 - HA TYR 52 lone 5 93 - 5 - 2.9/577=1, ~1289=1 HB2 LEU 96 - HA GLN 64 lone 5 67 - 7 - 926/5.8=1 QB ALA 117 - HA GLN 364 lone 4 61 - 7 - 2.9/577=2 QB ALA 117 - HA GLN 64 lone 4 61 - 6 - 2.9/577=2 HB3 LEU 68 - HA GLN 364 lone 4 50 - 7 - ~2513=2 HB3 LEU 68 - HA GLN 64 lone 4 50 - 7 - ~2513=2 QB ALA 63 - HA GLU 414 lone 3 60 - 6 - 3841/6.3=2 QB ALA 63 - HA GLU 114 lone 3 60 - 5 - 3841/7.1=1 HB2 LEU 96 - HA GLU 414 lone 3 65 - 4 - HB2 LEU 96 - HA GLU 114 lone 3 65 - 4 - HG3 ARG 70 - HA GLN 364 lone 2 67 - 3 - HB3 LEU 68 - HA TYR 52 lone 2 81 - 2 - HB3 LEU 68 - HA TYR 352 lone 2 81 - 2 - HG3 ARG 70 - HA GLN 64 lone 2 67 - 3 - HG3 ARG 70 - HA TYR 52 lone 1 99 - 1 - HG3 ARG 70 - HA TYR 352 lone 1 99 - 1 - QG ARG 108 - HA GLN 364 lone 1 67 - 2 - QG ARG 108 - HA GLN 64 lone 1 67 - 2 - HB3 LEU 68 - HA GLU 414 lone 1 48 - 2 - HB3 LEU 68 - HA GLU 114 lone 1 48 - 2 - HB3 ARG 78 - HA GLN 364 lone 1 67 - 1 - HB3 ARG 78 - HA GLN 64 lone 1 67 - 1 - HB3 ARG 78 - HA GLU 414 lone 1 65 - 1 - HB3 ARG 78 - HA GLU 114 lone 1 65 - 1 - HG3 ARG 70 - HA GLU 414 lone 1 65 - 1 - HG3 ARG 70 - HA GLU 114 lone 1 65 - 1 - QG ARG 108 - HA TYR 52 lone 1 99 - 1 - QG ARG 108 - HA TYR 352 lone 0 99 - 0 - QG ARG 108 - HA GLU 414 lone 1 65 - 1 - QG ARG 108 - HA GLU 114 lone 0 65 - 1 - ?HB3 LEU 73 - HA GLN 364 lone 0 34 - 1 - ?HB3 LEU 73 - HA GLN 64 lone 0 34 - 1 - ?HB3 LEU 73 - HA TYR 52 lone 0 58 - 0 - ?HB3 LEU 73 - HA TYR 352 lone 0 58 - 0 - ?HB3 LEU 73 - HA GLU 414 lone 0 33 - 0 - ?HB3 LEU 73 - HA GLU 114 lone 0 33 - 0 - Peak 2063 from c13no.peaks (6.83, 2.78, 39.76 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: QD TYR 52 + QB TYR 52 OK 98 98 - 100 - 2.1=100 QD TYR 52 + QB TYR 352 OK 83 98 - 84 - 242=15, 2.2/229=12, 62/3.4=12, 2069/2.5=11...(31) Peak 2064 from c13no.peaks (6.55, 2.78, 39.76 ppm; 4.65 A): 2 out of 2 assignments used, quality = 1.00: QE TYR 52 + QB TYR 52 OK 100 100 - 100 - 3.9=100 QE TYR 52 + QB TYR 352 OK 85 100 - 85 - 2.2/2063=21, 229=16, 55/2.1=15, 2068/2.5=13...(27) Peak 2065 from c13no.peaks (7.30, 2.78, 39.76 ppm; 5.09 A): 2 out of 2 assignments used, quality = 0.92: QE PHE 50 + QB TYR 352 OK 72 97 - 75 - 60/2.1=26, 262=17, 2071/2.5=15, 797/3.9=14...(19) QE PHE 50 + QB TYR 52 OK 70 97 - 73 - 60/2.1=24, 262=17, 2071/2.5=14, 797/4.0=13...(17) Peak 2066 from c13no.peaks (8.30, 2.78, 39.76 ppm; 3.88 A): 2 out of 4 assignments used, quality = 1.00: H TYR 52 + QB TYR 52 OK 100 100 - 100 - 3.4=100 H TYR 52 + QB TYR 352 OK 77 100 - 77 - 791=16, 62/2.1=16, 2072/2.5=10, 3.0/90=9...(28) H GLN 71 - QB TYR 352 lone 5 99 - 5 - H GLN 71 - QB TYR 52 lone 5 99 - 5 - Peak 2067 from c13no.peaks (8.45, 2.78, 39.76 ppm; 4.59 A): 4 out of 6 assignments used, quality = 1.00: H GLU 53 + QB TYR 52 OK 100 100 - 100 - 4.0=100 H GLU 53 + QB TYR 352 OK 74 100 - 75 - 150/2.1=18, 800=15, 4.6/2063=12, 4.6/2066=11...(18) H GLU 54 + QB TYR 52 OK 69 93 - 73 - 6.4=37, 61/2.1=11, ~2184=11, 718/5.0=8...(17) H GLU 54 + QB TYR 352 OK 59 93 - 63 - ~2184=10, 61/2.1=10, 4.5/800=8, 6.4/2063=8...(22) H ARG 44 - QB TYR 352 lone 6 68 - 9 - 3.5/2059=3 H ARG 44 - QB TYR 52 lone 6 68 - 8 - 3.5/2059=3 Peak 2068 from c13no.peaks (6.55, 4.10, 59.08 ppm; 4.76 A): 2 out of 6 assignments used, quality = 0.98: QE TYR 52 + HA TYR 52 OK 88 100 - 88 - 5.7=60, 229/2.5=19, 2.2/41=14, ~62=13...(15) QE TYR 52 + HA TYR 352 OK 83 100 - 84 - 2.2/2069=17, 2064/2.5=17, 55/3.7=13, ~2063=13...(20) QE TYR 52 - HA GLU 414 OK 12 67 - 18 - 2190/4.1=3, 235/5.0=2, 230/4.1=1, 48=1 QE TYR 52 - HA GLU 114 OK 12 67 - 18 - 2190/4.2=3, 235/5.0=2, 48=1, 230/4.2=1 QE TYR 52 - HA GLN 364 OK 12 69 - 17 - 58/5.2=3, 57/6.3=2, 2.2/2069=2, 48=1...(6) QE TYR 52 - HA GLN 64 OK 11 69 - 16 - 58/5.8=2, 57/6.4=2, 2.2/2069=2, 48=1 Peak 2069 from c13no.peaks (6.83, 4.10, 59.08 ppm; 3.83 A): 2 out of 6 assignments used, quality = 0.97: QD TYR 52 + HA TYR 52 OK 92 92 - 100 - 3.7=100 QD TYR 52 + HA TYR 352 OK 68 92 - 74 - 2063/2.5=14, 62/3.0=12, 2.1/90=11, 41=10...(21) QD TYR 52 - HA GLN 364 poor 7 59 - 13 - 2.2/2068=1, 2.1/90=1 QD TYR 52 - HA GLN 64 poor 7 59 - 12 - 2.2/2068=1, 2.1/90=1 QD TYR 52 - HA GLU 414 lone 5 58 - 9 - 2191/4.1=1, 2.2/2068=1 QD TYR 52 - HA GLU 114 lone 5 58 - 9 - 2.2/2068=1, 2191/4.2=1 Peak 2070 from c13no.peaks (7.03, 4.10, 59.08 ppm; 4.65 A): 4 out of 18 assignments used, quality = 0.93: QD PHE 50 + HA TYR 52 OK 59 97 - 61 - 8.3=18, 2.2/2071=14, ~2065=10, ~262=10...(11) QD PHE 50 + HA TYR 352 OK 55 97 - 57 - 2.2/2071=15, ~2065=11, ~262=10, 152/3.0=6...(15) HD2 HIS 51 + HA TYR 52 OK 42 100 - 42 - 8.1=19, 152/3.0=8, 320/5.9=7, 67/5.4=5...(7) HD2 HIS 51 + HA TYR 352 OK 38 100 - 38 - 152/3.0=6, 6.1/2072=6, 320/6.2=5, 67/5.4=5...(11) QD PHE 50 - HA GLN 364 OK 28 64 - 44 - 2.2/2071=6, 284/6.2=6, 281/6.2=6, 275/3.0=5...(13) QD PHE 50 - HA GLN 64 OK 28 64 - 43 - 2.2/2071=6, 284/6.1=6, 281/6.1=6, 275/3.0=5...(12) QE PHE 92 - HA GLU 114 OK 20 59 - 34 - 1688/5.0=9, 1657/7.3=4, 964/6.4=4, 3893/5.4=4...(9) QE PHE 92 - HA TYR 352 OK 20 93 - 22 - 109/5.7=10, 109/2068=2, 152/3.0=2 QE PHE 92 - HA GLU 414 OK 20 59 - 34 - 1688/5.0=9, 1657/7.4=4, 964/6.8=4, 3893/5.4=4...(9) QE PHE 92 - HA TYR 52 OK 19 93 - 20 - 109/5.7=10, 152/3.0=2, 109/48=2 QE PHE 92 - HA GLN 364 OK 13 61 - 21 - 164/6.2=3, 132/2.9=3, 2309/8.5=3, 2403/6.2=3...(7) QE PHE 92 - HA GLN 64 OK 12 61 - 21 - 164/6.1=3, 2403/6.1=3, 132/2.9=2, 2309/8.8=2...(7) HD2 HIS 51 - HA GLN 364 poor 9 70 - 13 - 69=2, 4.0/2041=2, 4.0/2038=2, 320/6.3=2 HD2 HIS 51 - HA GLN 64 poor 9 70 - 13 - 69=2, 4.0/2041=1, 4.0/2038=1, 320/6.4=1 QD PHE 50 - HA GLU 114 lone 5 63 - 7 - QD PHE 50 - HA GLU 414 lone 5 63 - 7 - HD2 HIS 51 - HA GLU 114 lone 3 68 - 5 - HD2 HIS 51 - HA GLU 414 lone 3 68 - 5 - Peak 2071 from c13no.peaks (7.30, 4.10, 59.08 ppm; 4.11 A): 4 out of 6 assignments used, quality = 0.86: QE PHE 50 + HA TYR 352 OK 54 100 - 54 - 60/3.7=15, 262/2.5=13, 797/3.6=10, 72=5...(16) QE PHE 50 + HA TYR 52 OK 51 100 - 51 - 60/3.7=14, 262/2.5=13, 797/3.6=9, 2.2/2070=4...(14) QE PHE 50 + HA GLN 364 OK 23 69 - 33 - 264/3.0=5, 272/6.2=4, 271/6.2=4, 72=4...(11) QE PHE 50 + HA GLN 64 OK 23 69 - 33 - 264/3.0=5, 272/6.1=4, 271/6.1=4, 72=4...(11) QE PHE 50 - HA GLU 114 lone 3 67 - 4 - QE PHE 50 - HA GLU 414 lone 3 67 - 4 - Peak 2072 from c13no.peaks (8.30, 4.10, 59.08 ppm; 3.88 A): 2 out of 12 assignments used, quality = 1.00: H TYR 52 + HA TYR 52 OK 100 100 - 100 - 3.0=100 H TYR 52 + HA TYR 352 OK 68 100 - 68 - 2066/2.5=13, 788=12, 62/3.7=11, 3.4/90=8...(23) H TYR 52 - HA GLN 364 OK 10 69 - 15 - 788=2 H TYR 52 - HA GLN 64 poor 10 69 - 14 - 788=2 H GLN 71 - HA GLN 364 poor 8 68 - 12 - 271/3.6=2, 2629/3.0=2, 286/5.0=2 H GLN 71 - HA GLN 64 poor 8 68 - 12 - 271/3.9=2, 2629/3.0=2, 286/4.9=2 H GLN 71 - HA TYR 352 lone 4 99 - 4 - H GLN 71 - HA TYR 52 lone 4 99 - 4 - H TYR 52 - HA GLU 414 lone 4 67 - 5 - H TYR 52 - HA GLU 114 lone 4 67 - 5 - H GLN 71 - HA GLU 414 lone 1 66 - 1 - H GLN 71 - HA GLU 114 lone 1 66 - 1 - Peak 2073 from c13no.peaks (8.45, 4.10, 59.08 ppm; 3.24 A): 4 out of 18 assignments used, quality = 0.95: H GLU 53 + HA TYR 52 OK 81 100 - 81 - 3.6=75, 150/3.7=8, 803/5.7=4, 4.5/2084=3...(7) H GLU 53 + HA TYR 352 OK 43 100 - 43 - 799=10, 150/3.7=6, 800/2.5=6, 4.0/90=5...(14) H GLU 54 + HA TYR 52 OK 36 93 - 38 - 6.3=13, 4.5/799=6, 61/3.7=4, 2067/2.5=4...(11) H GLU 54 + HA TYR 352 OK 25 93 - 27 - 61/3.7=4, 4.5/799=3, 4.4/2084=3, 2067/2.5=3...(12) H GLU 53 - HA GLN 364 lone 4 70 - 6 - 799=1 H GLU 53 - HA GLN 64 lone 4 70 - 6 - 799=1 H ARG 44 - HA GLN 364 lone 2 41 - 5 - H GLU 53 - HA GLU 414 lone 2 68 - 3 - H GLU 53 - HA GLU 114 lone 2 68 - 3 - H ARG 44 - HA GLN 64 lone 2 41 - 4 - H GLU 54 - HA GLN 364 lone 2 61 - 3 - H GLU 54 - HA GLN 64 lone 2 61 - 3 - H ARG 44 - HA TYR 52 lone 1 68 - 2 - H ARG 44 - HA TYR 352 lone 1 68 - 2 - H GLU 54 - HA GLU 414 lone 1 59 - 2 - H GLU 54 - HA GLU 114 lone 1 59 - 2 - H ARG 44 - HA GLU 414 lone 0 39 - 0 - H ARG 44 - HA GLU 114 lone 0 39 - 0 - Peak 2075 from c13no.peaks (1.26, 4.23, 55.13 ppm; 4.14 A): 2 out of 20 assignments used, quality = 0.95: QB ALA 116 + HA ALA 117 OK 92 96 - 96 - 4.3=92, 1294/2.9=22, 1662/6.3=6, ~1693=5...(11) QB ALA 116 + HA ALA 417 OK 43 96 - 45 - 1294/2.9=12, 1624=7, 3.7/3902=6, 4.7/523=4...(14) QG2 THR 56 - HA GLU 353 OK 32 65 - 50 - ~2101=6, ~2120=5, 2.1/112=4, 1766/3.4=4...(22) QG2 THR 56 - HA GLU 53 OK 32 65 - 49 - ~2101=6, ~2120=5, 2.1/112=4, 1766/3.3=4...(22) HB2 LEU 73 - HA ALA 417 lone 10 99 - 10 - 1294/2.9=2, ~1299=2, 981/6.2=1, 518/5.4=1 HB2 LEU 73 - HA ALA 117 lone 9 99 - 9 - 1294/2.9=2, ~1299=2, 981/6.3=1, 518/5.4=1 HB2 LEU 73 - HA GLU 53 lone 8 100 - 8 - HB2 LEU 73 - HA GLU 353 lone 8 100 - 7 - QB ALA 116 - HA GLU 353 lone 6 98 - 6 - 3.7/3902=2 QB ALA 116 - HA GLU 53 lone 6 98 - 6 - 3.7/3902=2 QG2 THR 56 - HA ALA 417 lone 3 62 - 5 - QG2 THR 56 - HA ALA 117 lone 3 62 - 5 - ?HB3 LEU 73 - HA GLU 353 lone 3 92 - 3 - ?HB3 LEU 73 - HA ALA 417 lone 3 89 - 3 - ?HB3 LEU 73 - HA ALA 117 lone 3 89 - 3 - ?HB3 LEU 73 - HA GLU 53 lone 3 92 - 3 - HG3 GLN 91 - HA GLU 353 lone 3 76 - 3 - 1406/8.8=2 HG3 GLN 91 - HA GLU 53 lone 1 76 - 1 - HG3 GLN 91 - HA ALA 417 lone 1 72 - 1 - HG3 GLN 91 - HA ALA 117 lone 1 72 - 1 - Peak 2076 from c13no.peaks (1.79, 2.15, 36.37 ppm; 2.72 A): 1 out of 28 assignments used, quality = 1.00: HB3 GLU 53 + QG GLU 53 OK 100 100 - 100 - 2.5=100 HB3 GLU 53 - QG GLU 353 OK 42 100 - 42 - 2080=9, 1.8/97=7, 3.9/801=4, 3.0/96=4...(19) HG2 ARG 78 - QG GLU 353 lone 4 71 - 5 - HG2 ARG 78 - QG GLU 53 lone 3 71 - 5 - QB ARG 48 - QG GLU 353 lone 3 97 - 3 - 1992/4.3=1 QB ARG 48 - QG GLU 53 lone 3 97 - 3 - 1992/4.5=1 HG LEU 86 - QG GLU 53 lone 1 96 - 1 - HG LEU 86 - QG GLU 353 lone 1 96 - 1 - HB3 GLU 41 - QG GLU 353 lone 1 100 - 1 - HB3 GLU 41 - QG GLU 53 lone 1 100 - 1 - HB ILE 100 - QG GLU 353 lone 1 81 - 1 - HB ILE 100 - QG GLU 53 lone 1 81 - 1 - HB2 LEU 86 - QG GLU 53 lone 1 60 - 1 - HB2 LEU 86 - QG GLU 353 lone 1 60 - 1 - QE MET 83 - QG GLU 353 lone 1 83 - 1 - QE MET 83 - QG GLU 53 lone 1 83 - 1 - HB3 ARG 74 - QG GLU 353 lone 1 100 - 1 - HB3 ARG 74 - QG GLU 53 lone 1 100 - 1 - HB3 ARG 124 - QG GLU 353 lone 0 100 - 0 - HB3 ARG 124 - QG GLU 53 lone 0 100 - 0 - HG LEU 87 - QG GLU 353 lone 0 92 - 0 - HG LEU 87 - QG GLU 53 lone 0 92 - 0 - HG LEU 84 - QG GLU 353 lone 0 71 - 0 - HG LEU 84 - QG GLU 53 lone 0 71 - 0 - HG2 ARG 123 - QG GLU 353 lone 0 63 - 0 - HG2 ARG 123 - QG GLU 53 lone 0 63 - 0 - HG3 PRO 112 - QG GLU 353 lone 0 63 - 0 - HG3 PRO 112 - QG GLU 53 lone 0 63 - 0 - Peak 2077 from c13no.peaks (1.44, 2.15, 36.37 ppm; 3.62 A): 2 out of 10 assignments used, quality = 0.76: QB ALA 55 + QG GLU 353 OK 54 99 - 54 - 1710=12, 1709/2.5=9, 3.6/814=7, 5.5/2078=5...(24) QB ALA 55 + QG GLU 53 OK 48 99 - 48 - 1710=11, 1709/2.5=9, 3.6/814=7, 5.5/2078=5...(16) QB ALA 42 - QG GLU 353 lone 3 100 - 3 - QB ALA 102 - QG GLU 353 lone 3 99 - 3 - QB ALA 42 - QG GLU 53 lone 3 100 - 3 - HB3 LEU 118 - QG GLU 353 lone 3 65 - 5 - 3.1/2079=1 QB ALA 102 - QG GLU 53 lone 3 99 - 3 - HB3 LEU 118 - QG GLU 53 lone 3 65 - 4 - 3.1/2079=1 ?HB3 LEU 73 - QG GLU 353 lone 1 71 - 1 - ?HB3 LEU 73 - QG GLU 53 lone 0 71 - 1 - Peak 2078 from c13no.peaks (1.29, 2.15, 36.37 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.90: QG2 THR 56 + QG GLU 353 OK 69 99 - 70 - 2081/2.5=11, 2082/2.5=10, 1766=10, 4.0/814=8...(29) QG2 THR 56 + QG GLU 53 OK 67 99 - 68 - 2081/2.5=11, 2082/2.5=10, 1766=10, 4.0/814=8...(25) ?HB3 LEU 73 - QG GLU 353 lone 8 89 - 9 - 2081/2.5=2, 2082/2.5=2 ?HB3 LEU 73 - QG GLU 53 lone 8 89 - 9 - 2081/2.5=2, 2082/2.5=2 HG3 GLN 91 - QG GLU 353 lone 8 96 - 8 - 1406/8.4=2, 1406/2086=1 HB3 LEU 62 - QG GLU 353 lone 6 76 - 8 - 4.6/2091=2 HB3 LEU 62 - QG GLU 53 lone 6 76 - 7 - 4.6/2091=1 HG3 GLN 91 - QG GLU 53 lone 6 96 - 6 - 1406/2086=1 Peak 2079 from c13no.peaks (0.92, 2.15, 36.37 ppm; 5.02 A): 0 out of 18 assignments used, low quality = 0.00: HB3 LEU 96 - QG GLU 353 lone 9 100 - 9 - 249/7.2=2, 4.8/2085=2, 249/2088=1 HB3 LEU 96 - QG GLU 53 lone 7 100 - 7 - 249/7.1=2, 4.8/2085=1 QG2 ILE 100 - QG GLU 353 lone 6 87 - 7 - 249/7.2=2 QD2 LEU 118 - QG GLU 353 lone 6 100 - 6 - 3.1/2077=1, 4.9/1310=1 QD2 LEU 118 - QG GLU 53 lone 6 100 - 6 - QG2 ILE 100 - QG GLU 53 lone 5 87 - 6 - 249/7.1=2 QD1 LEU 118 - QG GLU 353 lone 4 93 - 5 - 3.1/2077=1, 4.9/1310=1 QD1 LEU 118 - QG GLU 53 lone 4 93 - 5 - QD1 LEU 93 - QG GLU 353 lone 4 89 - 4 - QD1 LEU 93 - QG GLU 53 lone 4 89 - 4 - QG1 VAL 77 - QG GLU 353 lone 3 92 - 3 - QG1 VAL 77 - QG GLU 53 lone 3 92 - 3 - QD2 LEU 86 - QG GLU 53 lone 3 63 - 4 - 2.1/3056=1 QD2 LEU 86 - QG GLU 353 lone 3 63 - 4 - 2.1/3056=1 QG1 VAL 88 - QG GLU 353 lone 2 97 - 3 - QG1 VAL 88 - QG GLU 53 lone 2 97 - 2 - ?HB3 LEU 73 - QG GLU 353 lone 1 100 - 1 - ?HB3 LEU 73 - QG GLU 53 lone 1 100 - 1 - Peak 2080 from c13no.peaks (2.15, 1.79, 30.22 ppm; 2.89 A): 2 out of 28 assignments used, quality = 1.00: QG GLU 53 + HB3 GLU 53 OK 100 100 - 100 - 2.5=100 QG GLU 53 + HB3 GLU 353 OK 48 100 - 48 - 2076=12, 97/1.8=8, 801/3.7=5, 96/3.0=4...(20) HG3 MET 83 - HG2 ARG 378 OK 15 76 - 20 - 2953/2.9=3, ~2780=2, ~2946=2, ~2823=2...(8) HG3 MET 83 - HG2 ARG 78 OK 14 76 - 19 - 2953/3.0=3, ~2780=2, ~2946=2, ~2823=2...(8) QG GLU 53 - HG2 ARG 378 lone 5 78 - 6 - 2076=1 QG GLU 53 - HG2 ARG 78 lone 4 78 - 6 - HB3 GLN 64 - HB3 GLU 353 lone 3 92 - 4 - HB3 GLN 64 - HB3 GLU 53 lone 3 92 - 3 - HB2 LEU 68 - HG2 ARG 378 lone 3 76 - 4 - HB2 LEU 68 - HG2 ARG 78 lone 3 76 - 4 - HB2 LEU 68 - HB3 GLU 353 lone 2 99 - 2 - HB2 LEU 68 - HB3 GLU 53 lone 2 99 - 2 - QB GLN 71 - HB3 GLU 353 lone 1 92 - 1 - HB2 GLU 60 - HB3 GLU 353 lone 1 57 - 2 - HB2 GLU 60 - HB3 GLU 53 lone 1 57 - 2 - QB GLN 71 - HB3 GLU 53 lone 1 92 - 1 - HG3 MET 83 - HB3 GLU 353 lone 1 99 - 1 - HG3 MET 83 - HB3 GLU 53 lone 1 99 - 1 - QG GLU 90 - HB3 GLU 353 lone 1 90 - 1 - QG GLU 90 - HB3 GLU 53 lone 1 90 - 1 - QB GLN 71 - HG2 ARG 378 lone 0 66 - 1 - QB GLN 71 - HG2 ARG 78 lone 0 66 - 1 - HB3 GLN 64 - HG2 ARG 378 lone 0 66 - 1 - HB3 GLN 64 - HG2 ARG 78 lone 0 66 - 1 - HB2 GLU 60 - HG2 ARG 378 lone 0 38 - 1 - HB2 GLU 60 - HG2 ARG 78 lone 0 38 - 1 - QG GLU 90 - HG2 ARG 378 lone 0 65 - 0 - QG GLU 90 - HG2 ARG 78 lone 0 65 - 0 - Peak 2081 from c13no.peaks (1.30, 1.79, 30.22 ppm; 4.16 A): 2 out of 16 assignments used, quality = 0.86: QG2 THR 56 + HB3 GLU 53 OK 63 93 - 67 - 2078/2.5=13, 2082/1.8=13, 2.1/2101=11, 4.0/816=8...(24) QG2 THR 56 + HB3 GLU 353 OK 62 93 - 66 - 2078/2.5=14, 2082/1.8=13, 2.1/2101=11, 4.0/816=8...(24) ?HB3 LEU 73 - HB3 GLU 53 lone 8 88 - 9 - 2082/1.8=2, 2078/2.5=2 ?HB3 LEU 73 - HB3 GLU 353 lone 8 88 - 8 - 2078/2.5=2, 2082/1.8=2 HB3 LEU 62 - HB3 GLU 53 lone 6 89 - 6 - 2082/1.8=1, 4.6/2094=1, 2078/2.5=1 HB3 LEU 62 - HB3 GLU 353 lone 5 89 - 6 - 2078/2.5=1, 2082/1.8=1, 4.6/2094=1 HG3 GLN 91 - HB3 GLU 353 lone 5 87 - 5 - 2078/2.5=2 HG3 GLN 91 - HB3 GLU 53 lone 5 87 - 5 - 2078/2.5=1 HB3 LEU 62 - HG2 ARG 378 lone 2 63 - 3 - HB3 LEU 62 - HG2 ARG 78 lone 2 63 - 3 - HG3 GLN 91 - HG2 ARG 378 lone 2 62 - 3 - HG3 GLN 91 - HG2 ARG 78 lone 2 62 - 2 - QG2 THR 56 - HG2 ARG 378 lone 1 68 - 2 - QG2 THR 56 - HG2 ARG 78 lone 1 68 - 1 - ?HB3 LEU 73 - HG2 ARG 378 lone 0 63 - 1 - ?HB3 LEU 73 - HG2 ARG 78 lone 0 63 - 1 - Peak 2082 from c13no.peaks (1.30, 1.97, 30.22 ppm; 4.22 A): 2 out of 16 assignments used, quality = 0.87: QG2 THR 56 + HB2 GLU 53 OK 64 93 - 69 - 2081/1.8=14, 2078/2.5=14, ~2101=9, 5.5/1709=6...(24) QG2 THR 56 + HB2 GLU 353 OK 63 93 - 68 - 2081/1.8=14, 2078/2.5=14, ~2101=9, 4.0/815=5...(23) ?HB3 LEU 73 - HB2 GLU 53 lone 8 88 - 9 - 2081/1.8=2, 2078/2.5=2 ?HB3 LEU 73 - HB2 GLU 353 lone 7 88 - 8 - 2078/2.5=2, 2081/1.8=2 QG2 THR 56 - QB ARG 370 lone 6 77 - 8 - 1771/6.3=2 HB3 LEU 62 - HB2 GLU 53 lone 6 89 - 7 - 4.6/2096=1, 2081/1.8=1, 2078/2.5=1 QG2 THR 56 - QB ARG 70 lone 6 77 - 8 - 1771/6.2=2 HB3 LEU 62 - HB2 GLU 353 lone 6 89 - 6 - 4.6/2096=1, 2081/1.8=1, 2078/2.5=1 HG3 GLN 91 - HB2 GLU 353 lone 4 87 - 5 - 2078/2.5=2, 2081/1.8=1 HG3 GLN 91 - HB2 GLU 53 lone 4 87 - 5 - 2078/2.5=1, 2081/1.8=1 HB3 LEU 62 - QB ARG 70 lone 3 72 - 4 - HB3 LEU 62 - QB ARG 370 lone 3 72 - 4 - HG3 GLN 91 - QB ARG 370 lone 2 70 - 2 - HG3 GLN 91 - QB ARG 70 lone 2 70 - 2 - ?HB3 LEU 73 - QB ARG 70 lone 1 71 - 1 - ?HB3 LEU 73 - QB ARG 370 lone 1 71 - 1 - Peak 2083 from c13no.peaks (1.54, 1.97, 30.22 ppm; 3.43 A): 4 out of 32 assignments used, quality = 0.91: HG3 ARG 70 + QB ARG 70 OK 72 72 - 100 - 2.5=100 HG3 ARG 70 + QB ARG 370 OK 57 72 - 79 - 2580=8, 2589/2.5=7, 1.8/2581=6, 2588/3.1=6...(43) QG ARG 108 + QB ARG 370 OK 16 72 - 23 - 3630/3.1=2, 213/2.5=2, 2571/3.1=2, 4.4/215=1 QG ARG 108 + QB ARG 70 OK 16 72 - 22 - 3630/3.3=2, 213/2.5=2, 2571/3.3=2, 4.4/215=1 HB2 LEU 96 - QB ARG 70 lone 6 87 - 7 - HB2 LEU 96 - QB ARG 370 lone 6 87 - 7 - QB ALA 63 - HB2 GLU 353 lone 6 100 - 6 - 2.9/2096=1 QB ALA 63 - HB2 GLU 53 lone 6 100 - 6 - 2.9/2096=1 QB ALA 117 - HB2 GLU 353 lone 5 76 - 7 - 2.1/94=1 QB ALA 63 - QB ARG 70 lone 5 86 - 6 - 2614/6.7=1, 286/4.0=1 QB ALA 117 - HB2 GLU 53 lone 5 76 - 7 - 2.1/94=1 QB ALA 63 - QB ARG 370 lone 5 86 - 6 - 2614/6.8=1, 286/4.0=1, 2616/6.8=1 HB3 ARG 78 - HB2 GLU 353 lone 5 89 - 6 - HG3 ARG 70 - HB2 GLU 353 lone 5 89 - 6 - HB3 ARG 78 - HB2 GLU 53 lone 5 89 - 6 - HG3 ARG 70 - HB2 GLU 53 lone 5 89 - 5 - HB3 ARG 78 - QB ARG 370 lone 4 72 - 5 - HB3 ARG 78 - QB ARG 70 lone 4 72 - 5 - HB2 LEU 96 - HB2 GLU 353 lone 3 100 - 3 - ~2079=1 HB2 LEU 96 - HB2 GLU 53 lone 3 100 - 3 - ~2079=1 QB ALA 117 - QB ARG 70 lone 3 60 - 4 - QB ALA 117 - QB ARG 370 lone 3 60 - 4 - HB3 LEU 122 - QB ARG 370 lone 2 58 - 3 - HB3 LEU 122 - QB ARG 70 lone 2 58 - 3 - QG ARG 108 - HB2 GLU 53 lone 1 89 - 1 - QG ARG 108 - HB2 GLU 353 lone 1 89 - 1 - HB3 LEU 122 - HB2 GLU 53 lone 0 73 - 0 - HB3 LEU 122 - HB2 GLU 353 lone 0 73 - 0 - ?HB3 LEU 73 - QB ARG 370 lone 0 43 - 1 - ?HB3 LEU 73 - QB ARG 70 lone 0 43 - 1 - ?HB3 LEU 73 - HB2 GLU 53 lone 0 56 - 0 - ?HB3 LEU 73 - HB2 GLU 353 lone 0 56 - 0 - Peak 2084 from c13no.peaks (4.10, 2.15, 36.37 ppm; 4.22 A): 4 out of 12 assignments used, quality = 0.94: HA TYR 52 + QG GLU 53 OK 67 100 - 67 - 6.2=31, 3.6/801=13, 3.7/2088=12, 5.7/2087=7...(15) HA TYR 52 + QG GLU 353 OK 62 100 - 62 - 3.7/2088=12, 3.6/801=11, 5.7/2087=7, 6.1/2086=6...(22) HD2 PRO 58 + QG GLU 353 OK 33 98 - 34 - 4.8/823=4, 7.5/2078=3, 799/4.3=3, 1.8/2085=3...(16) HD2 PRO 58 + QG GLU 53 OK 30 98 - 31 - 4.8/823=4, 7.5/2078=3, 799/4.5=3, 7.6/814=3...(14) HA ALA 63 - QG GLU 353 OK 15 100 - 15 - 2.9/2091=3, 3.6/2092=2, ~389=1, ~2096=1 HA ALA 63 - QG GLU 53 OK 14 100 - 14 - 2.9/2091=2, 3.6/2092=2, ~2096=1, ~389=1 HA GLN 64 - QG GLU 353 OK 10 83 - 13 - 2.9/2092=2, 6.4/2091=1 HA GLN 64 - QG GLU 53 poor 10 83 - 12 - 2.9/2092=2 HA GLU 114 - QG GLU 353 lone 3 95 - 3 - HA GLU 114 - QG GLU 53 lone 2 95 - 3 - HA GLU 85 - QG GLU 353 lone 2 65 - 2 - HA GLU 85 - QG GLU 53 lone 2 65 - 2 - Peak 2085 from c13no.peaks (3.83, 2.15, 36.37 ppm; 5.18 A): 4 out of 28 assignments used, quality = 0.99: HA GLU 54 + QG GLU 53 OK 90 100 - 91 - 6.1=60, 4.8/2077=13, 3.0/2093=13, 6.0/801=11...(24) HA GLU 54 + QG GLU 353 OK 78 100 - 79 - 4.8/2077=15, 6.0/801=9, 3.0/2093=8, 2184/7.2=8...(33) HD3 PRO 58 + QG GLU 353 OK 52 97 - 54 - 2161/7.2=8, 1.8/2084=6, 7.5/2078=6, 4.8/823=6...(21) HD3 PRO 58 + QG GLU 53 OK 48 97 - 50 - 2161/7.1=8, 1.8/2084=6, 7.5/2078=6, 4.8/823=6...(16) HD2 PRO 97 - QG GLU 353 OK 31 99 - 31 - 3426/7.2=8, 3423/8.9=5, 3426/2088=3, 4.8/2079=3...(10) HD2 PRO 97 - QG GLU 53 OK 26 99 - 27 - 3426/7.1=8, 3423/8.9=5, 4.8/2079=2, 2061/6.0=2...(9) HD3 PRO 98 - QG GLU 353 OK 14 98 - 15 - 1552/6.1=2, 7.9/2079=1 HD3 PRO 98 - QG GLU 53 OK 13 98 - 13 - 1552/6.0=2, 7.9/2079=1, 711/4.4=1 HA ARG 48 - QG GLU 353 OK 11 99 - 11 - 8.4/2089=3 HA ARG 48 - QG GLU 53 OK 10 99 - 10 - 8.4/2089=2 HD2 PRO 40 - QG GLU 353 lone 7 85 - 8 - HD2 PRO 40 - QG GLU 53 lone 7 85 - 8 - HA GLU 81 - QG GLU 353 lone 4 99 - 4 - HD2 PRO 126 - QG GLU 353 lone 4 100 - 4 - HA GLU 81 - QG GLU 53 lone 4 99 - 4 - HD2 PRO 126 - QG GLU 53 lone 4 100 - 4 - HA3 GLY 110 - QG GLU 353 lone 4 99 - 3 - HA3 GLY 110 - QG GLU 53 lone 3 99 - 3 - HA ARG 66 - QG GLU 353 lone 3 68 - 5 - HA ARG 66 - QG GLU 53 lone 3 68 - 4 - HD3 PRO 112 - QG GLU 353 lone 3 83 - 3 - HD3 PRO 112 - QG GLU 53 lone 2 83 - 3 - HA VAL 104 - QG GLU 353 lone 2 60 - 3 - HA VAL 104 - QG GLU 53 lone 2 60 - 3 - QA GLY 128 - QG GLU 353 lone 2 96 - 2 - HA GLU 113 - QG GLU 353 lone 2 63 - 3 - QA GLY 128 - QG GLU 53 lone 2 96 - 2 - HA GLU 113 - QG GLU 53 lone 1 63 - 2 - Peak 2086 from c13no.peaks (2.96, 2.15, 36.37 ppm; 5.03 A): 2 out of 4 assignments used, quality = 0.89: HB2 HIS 51 + QG GLU 353 OK 68 100 - 68 - 1.8/2043=12, 5.3/258=10, 2048=10, 4.0/2089=8...(17) HB2 HIS 51 + QG GLU 53 OK 66 100 - 66 - 1.8/2043=12, 5.3/258=10, 790/6.9=9, 2048=9...(16) HE3 LYS 80 - QG GLU 353 lone 1 65 - 1 - HE3 LYS 80 - QG GLU 53 lone 1 65 - 1 - Peak 2087 from c13no.peaks (6.55, 2.15, 36.37 ppm; 5.20 A): 2 out of 2 assignments used, quality = 0.94: QE TYR 52 + QG GLU 353 OK 76 99 - 77 - 2.2/2088=22, 2183/6.2=12, 2193/6.1=10, 2064/6.1=10...(24) QE TYR 52 + QG GLU 53 OK 76 99 - 77 - 2.2/2088=22, 8.9=20, 2183/6.1=12, 229/6.0=11...(19) Peak 2088 from c13no.peaks (6.82, 2.15, 36.37 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.94: QD TYR 52 + QG GLU 53 OK 76 99 - 77 - 7.1=27, 2.2/2087=15, 150/4.5=14, 3.7/2084=8...(24) QD TYR 52 + QG GLU 353 OK 76 99 - 77 - 2.2/2087=15, 150/4.3=12, 4.6/801=10, 2063/6.1=8...(29) Peak 2089 from c13no.peaks (7.04, 2.15, 36.37 ppm; 4.21 A): 4 out of 6 assignments used, quality = 0.83: HD2 HIS 51 + QG GLU 353 OK 39 100 - 39 - 4.0/2086=10, 4.2/258=9, 4.0/2043=6, 67/3.4=6...(11) HD2 HIS 51 + QG GLU 53 OK 38 100 - 38 - 4.0/2086=10, 4.2/258=9, 67/3.3=6, 4.0/2043=6...(8) QD PHE 50 + QG GLU 353 OK 35 93 - 38 - 2.2/2090=11, 6.4/2086=6, 4.4/2091=5, 276=4...(12) QD PHE 50 + QG GLU 53 OK 33 93 - 35 - 2.2/2090=10, 6.4/2086=6, 276=4, 4.4/2091=4...(9) QE PHE 92 - QG GLU 353 lone 9 97 - 9 - 109/8.9=3, 109/2087=2 QE PHE 92 - QG GLU 53 lone 7 97 - 7 - 109/8.9=3 Peak 2090 from c13no.peaks (7.27, 2.15, 36.37 ppm; 5.27 A): 2 out of 6 assignments used, quality = 0.61: QE PHE 50 + QG GLU 353 OK 38 76 - 51 - 797/4.3=12, 2.2/2089=10, 262/6.1=7, 8.1/2086=6...(14) QE PHE 50 + QG GLU 53 OK 36 76 - 48 - 797/4.5=11, 2.2/2089=10, 262/6.0=7, 8.1/2086=6...(12) QD PHE 47 - QG GLU 353 lone 4 73 - 5 - 299/6.1=2 QD PHE 47 - QG GLU 53 lone 4 73 - 5 - 299/6.0=2 HE21 GLN 105 - QG GLU 353 lone 2 97 - 2 - HE21 GLN 105 - QG GLU 53 lone 2 97 - 2 - Peak 2091 from c13no.peaks (7.73, 2.15, 36.37 ppm; 4.12 A): 4 out of 8 assignments used, quality = 0.96: H THR 56 + QG GLU 353 OK 62 95 - 65 - 814=16, 3.6/2077=13, 4.0/2078=10, 816/2.5=9...(20) H THR 56 + QG GLU 53 OK 59 95 - 63 - 814=16, 3.6/2077=12, 4.0/2078=10, 816/2.5=9...(17) H HIS 51 + QG GLU 353 OK 54 100 - 54 - 4.0/2086=10, 4.0/2043=6, 6.5/2088=6, 4.4/2089=5...(21) H HIS 51 + QG GLU 53 OK 47 100 - 47 - 4.0/2086=9, 4.0/2043=6, 6.5/2088=6, 4.4/2089=4...(15) H ALA 63 - QG GLU 353 OK 22 100 - 22 - 389/3.4=3, 2096/2.5=2, 2.9/2084=2, 2094/2.5=2...(6) H ALA 63 - QG GLU 53 OK 20 100 - 20 - 389/3.3=3, 2096/2.5=2, 2.9/2084=2, 2094/2.5=2...(6) H GLU 90 - QG GLU 353 lone 4 87 - 4 - H GLU 90 - QG GLU 53 lone 3 87 - 4 - Peak 2092 from c13no.peaks (8.15, 2.15, 36.37 ppm; 4.88 A): 4 out of 6 assignments used, quality = 0.86: HE1 HIS 51 + QG GLU 353 OK 59 100 - 59 - 258=18, 5.3/2086=10, 260/2.5=10, 64/3.4=10...(12) HE1 HIS 51 + QG GLU 53 OK 58 100 - 58 - 258=18, 260/2.5=10, 5.3/2086=10, 64/3.3=10...(11) H GLN 64 + QG GLU 353 OK 11 68 - 16 - 4.6/2091=2, 3.6/2084=2, 2.9/2084=2 H GLN 64 + QG GLU 53 OK 11 68 - 15 - 4.6/2091=2, 3.6/2084=2, 2.9/2084=2 H LEU 93 - QG GLU 353 lone 5 81 - 6 - 4.7/2079=1 H LEU 93 - QG GLU 53 lone 5 81 - 6 - 4.7/2079=1 Peak 2093 from c13no.peaks (8.45, 2.15, 36.37 ppm; 3.42 A): 3 out of 6 assignments used, quality = 0.96: H GLU 53 + QG GLU 53 OK 70 100 - 70 - 4.5=45, 803/2.5=13, 2097/2.5=10, 3.0/96=9...(11) H GLU 54 + QG GLU 53 OK 67 97 - 69 - 4.4=48, 718/3.3=8, 4.5/801=7, 2097/2.5=7...(13) H GLU 53 + QG GLU 353 OK 61 100 - 62 - 801=12, 803/2.5=8, 802/2.5=8, 4.6/2088=6...(22) H GLU 54 - QG GLU 353 OK 41 97 - 43 - 4.5/801=6, 3.6/95=5, 5.7/2077=5, 4.7/2076=4...(17) H ARG 44 - QG GLU 353 lone 3 76 - 4 - H ARG 44 - QG GLU 53 lone 3 76 - 4 - Peak 2094 from c13no.peaks (7.74, 1.79, 30.22 ppm; 4.86 A): 4 out of 20 assignments used, quality = 0.93: H THR 56 + HB3 GLU 53 OK 59 85 - 69 - 816=16, 814/2.5=12, 4.0/2081=12, 4.0/2101=10...(20) H THR 56 + HB3 GLU 353 OK 58 85 - 69 - 816=16, 814/2.5=13, 4.0/2081=12, 4.0/2101=10...(20) H HIS 51 + HB3 GLU 353 OK 39 97 - 40 - 2091/2.5=8, 4.0/2050=5, 2096/1.8=4, 144/8.1=4...(13) H HIS 51 + HB3 GLU 53 OK 36 97 - 37 - 2091/2.5=7, 7.7/803=6, 4.0/2050=5, 3.0/2790=4...(11) H HIS 51 - HG2 ARG 378 OK 25 73 - 35 - ~2788=11, ~2813=9, ~2810=9, 3.0/2790=5 H HIS 51 - HG2 ARG 78 OK 25 73 - 34 - ~2788=11, ~2813=8, ~2810=8, 3.0/2790=5 H ALA 63 - HB3 GLU 53 OK 22 99 - 22 - 389/3.0=3, 2091/2.5=3, 2096/1.8=3, 63/6.6=2...(7) H ALA 63 - HB3 GLU 353 OK 21 99 - 21 - 2091/2.5=3, 389/3.0=3, 2096/1.8=3, ~2084=1...(6) H ALA 117 - HB3 GLU 53 OK 11 71 - 16 - 2.9/1473=2, 1289/6.1=2, 578/3.0=1, ~94=1 H ALA 117 - HB3 GLU 353 OK 11 71 - 16 - 2.9/1473=2, 1289/6.3=2, 578/3.0=2, ~94=1 H ALA 117 - HG2 ARG 378 lone 4 48 - 8 - 1289/3.0=2 H GLU 90 - HB3 GLU 53 lone 4 96 - 4 - H ALA 117 - HG2 ARG 78 lone 4 48 - 8 - 1289/3.0=2 H GLU 90 - HB3 GLU 353 lone 4 96 - 4 - H ALA 63 - HG2 ARG 378 lone 3 76 - 4 - H ALA 63 - HG2 ARG 78 lone 3 76 - 4 - H GLU 90 - HG2 ARG 378 lone 2 71 - 2 - H GLU 90 - HG2 ARG 78 lone 2 71 - 2 - H THR 56 - HG2 ARG 378 lone 1 60 - 2 - H THR 56 - HG2 ARG 78 lone 1 60 - 2 - Peak 2095 from c13no.peaks (8.46, 1.79, 30.22 ppm; 3.61 A): 3 out of 12 assignments used, quality = 0.98: H GLU 53 + HB3 GLU 53 OK 88 99 - 89 - 3.9=81, 2097/1.8=13, 801/2.5=12, 799/5.7=5...(10) H GLU 54 + HB3 GLU 53 OK 61 89 - 69 - 4.7=47, 2093/2.5=9, 2097/1.8=9, 718/3.0=9...(12) H GLU 53 + HB3 GLU 353 OK 56 99 - 56 - 803=13, 801/2.5=10, 802/1.8=10, 3.0/1473=6...(16) H GLU 54 - HB3 GLU 353 OK 34 89 - 39 - 4.4/2076=6, 2093/2.5=5, 3.6/1473=5, 4.5/803=5...(15) H GLU 53 - HG2 ARG 378 lone 7 76 - 9 - 2834/1.8=2, 800/3.0=1, 3.0/1473=1, 6.9/2790=1 H GLU 53 - HG2 ARG 78 lone 7 76 - 9 - 2834/1.8=2, 800/3.0=1 H GLU 54 - HG2 ARG 378 lone 2 63 - 4 - H ARG 44 - HB3 GLU 53 lone 2 60 - 4 - H ARG 44 - HB3 GLU 353 lone 2 60 - 4 - H GLU 54 - HG2 ARG 78 lone 2 63 - 3 - H ARG 44 - HG2 ARG 378 lone 2 40 - 4 - 2834/1.8=1 H ARG 44 - HG2 ARG 78 lone 2 40 - 4 - 2834/1.8=1 Peak 2096 from c13no.peaks (7.72, 1.97, 30.22 ppm; 4.82 A): 4 out of 16 assignments used, quality = 0.96: H THR 56 + HB2 GLU 53 OK 68 99 - 69 - 816/1.8=15, 814/2.5=14, 3.6/1709=12, 4.0/2082=11...(19) H THR 56 + HB2 GLU 353 OK 68 99 - 69 - 816/1.8=15, 814/2.5=15, 815=11, 4.0/2082=11...(19) H HIS 51 + HB2 GLU 353 OK 36 100 - 36 - 2091/2.5=8, ~2790=5, 144/8.1=4, 148/6.7=4...(12) H HIS 51 + HB2 GLU 53 OK 31 100 - 31 - 2091/2.5=7, ~2790=5, 7.7/2097=4, 2094/1.8=4...(11) H ALA 63 - HB2 GLU 53 OK 21 100 - 21 - 389/3.0=3, 2091/2.5=3, 2094/1.8=2, 63/6.6=2...(7) H ALA 63 - HB2 GLU 353 OK 21 100 - 21 - 389/3.0=3, 2091/2.5=3, 2094/1.8=2, ~2084=1...(7) H GLU 90 - QB ARG 370 poor 8 58 - 14 - 1142/5.2=5, 1142/3.1=3, 1145/2.5=2, 4.8/2573=1 H GLU 90 - QB ARG 70 poor 8 58 - 14 - 1142/5.1=4, 1142/3.3=3, 1145/2.5=2, 4.8/2573=1 H ALA 63 - QB ARG 370 lone 8 86 - 9 - 896/6.8=2, 895/6.8=1 H ALA 63 - QB ARG 70 lone 7 86 - 9 - 896/6.7=2, 895/6.7=1 H THR 56 - QB ARG 370 lone 6 85 - 7 - 3.6/1709=2, 815=1, 4.0/2582=1 H THR 56 - QB ARG 70 lone 6 85 - 7 - 3.6/1709=2, 4.0/2582=1, 815=1 H GLU 90 - HB2 GLU 53 lone 3 73 - 3 - H GLU 90 - HB2 GLU 353 lone 3 73 - 3 - H HIS 51 - QB ARG 370 lone 2 87 - 2 - H HIS 51 - QB ARG 70 lone 2 87 - 2 - Peak 2097 from c13no.peaks (8.46, 1.97, 30.22 ppm; 3.52 A): 3 out of 12 assignments used, quality = 0.97: H GLU 53 + HB2 GLU 53 OK 84 99 - 85 - 3.9=75, 803/1.8=16, 801/2.5=12, 799/5.7=5...(9) H GLU 54 + HB2 GLU 53 OK 56 89 - 63 - 4.7=43, 2093/2.5=8, 718/3.0=8, 2095/1.8=8...(11) H GLU 53 + HB2 GLU 353 OK 50 99 - 51 - 802=11, 803/1.8=10, 801/2.5=10, 3.0/94=6...(14) H GLU 54 - HB2 GLU 353 OK 31 89 - 36 - 3.6/94=5, 2093/2.5=5, 4.5/802=5, 4.4/97=5...(14) H GLU 53 - QB ARG 370 lone 4 85 - 5 - 802=1 H GLU 53 - QB ARG 70 lone 4 85 - 5 - 802=1 H ARG 44 - HB2 GLU 53 lone 2 60 - 4 - H ARG 44 - HB2 GLU 353 lone 2 60 - 4 - H GLU 54 - QB ARG 370 lone 2 72 - 3 - H GLU 54 - QB ARG 70 lone 2 72 - 3 - H ARG 44 - QB ARG 370 lone 2 46 - 4 - 6.1/1819=2 H ARG 44 - QB ARG 70 lone 2 46 - 4 - 6.1/1819=2 Peak 2098 from c13no.peaks (8.33, 1.97, 30.22 ppm; 3.79 A): 4 out of 8 assignments used, quality = 0.85: H GLN 71 + QB ARG 70 OK 47 53 - 88 - 4.0=82, 222/3.3=5, 5.0/2581=5, 273/3.3=4...(14) H ARG 74 + QB ARG 70 OK 39 74 - 53 - 2610/2.5=13, 2604/2.5=9, 2605/3.3=8, 2608/2.5=8...(17) H ARG 74 + QB ARG 370 OK 38 74 - 52 - 2610/2.5=13, 2604/2.5=9, 2605/3.1=8, 2608/2.5=8...(16) H GLN 71 + QB ARG 370 OK 27 53 - 51 - 221/2.5=6, 3.6/215=6, 2630/4.7=5, 2629/5.1=4...(21) H ARG 74 - HB2 GLU 53 lone 3 90 - 3 - H ARG 74 - HB2 GLU 353 lone 3 90 - 3 - H GLN 71 - HB2 GLU 53 lone 2 68 - 2 - H GLN 71 - HB2 GLU 353 lone 2 68 - 2 - Peak 2100 from c13no.peaks (8.46, 4.23, 55.13 ppm; 3.39 A): 3 out of 12 assignments used, quality = 1.00: H GLU 53 + HA GLU 53 OK 99 99 - 100 - 3.0=100 H GLU 54 + HA GLU 53 OK 80 89 - 90 - 3.6=85, 2093/3.3=6, 2097/3.0=6, 2095/3.0=6...(12) H GLU 53 + HA GLU 353 OK 53 99 - 53 - 801/3.4=7, 798=7, 803/3.0=7, 802/3.0=7...(20) H GLU 54 - HA GLU 353 OK 35 89 - 40 - 718=6, 2093/3.4=4, 4.4/95=4, 4.7/94=3...(18) H GLU 53 - HA ALA 417 lone 7 97 - 7 - 798=1 H GLU 53 - HA ALA 117 lone 7 97 - 7 - 798=1 H GLU 54 - HA ALA 417 lone 5 85 - 6 - H GLU 54 - HA ALA 117 lone 5 85 - 5 - H ARG 44 - HA GLU 353 lone 4 60 - 6 - 2.9/3899=1 H ARG 44 - HA GLU 53 lone 4 60 - 6 - 2.9/3899=1 H ARG 44 - HA ALA 417 lone 2 57 - 4 - H ARG 44 - HA ALA 117 lone 2 57 - 4 - Peak 2101 from c13no.peaks (1.80, 4.29, 69.72 ppm; 4.58 A): 2 out of 24 assignments used, quality = 0.92: HB3 GLU 53 + HB THR 56 OK 72 97 - 74 - 2081/2.1=15, ~2082=10, ~2078=10, ~2582=10...(24) HB3 GLU 53 + HB THR 356 OK 72 97 - 74 - 2081/2.1=14, ~2078=10, ~2082=10, ~2582=10...(24) HB3 ARG 74 - HB THR 356 lone 6 100 - 6 - ~1768=1 HB3 ARG 74 - HB THR 56 lone 6 100 - 6 - HG3 PRO 112 - HB THR 356 lone 4 83 - 5 - ~1768=1 HG3 PRO 112 - HB THR 56 lone 4 83 - 4 - ~1768=1 QB ARG 48 - HB THR 356 lone 4 85 - 4 - QB ARG 48 - HB THR 56 lone 3 85 - 4 - HB ILE 100 - HB THR 356 lone 3 95 - 3 - HB ILE 100 - HB THR 56 lone 2 95 - 3 - HG2 ARG 123 - HB THR 356 lone 2 83 - 3 - HG2 ARG 123 - HB THR 56 lone 2 83 - 3 - HB3 ARG 124 - HB THR 356 lone 2 100 - 2 - HB3 ARG 124 - HB THR 56 lone 2 100 - 2 - HG LEU 87 - HB THR 356 lone 1 99 - 1 - HG LEU 87 - HB THR 56 lone 1 99 - 1 - HB3 GLU 41 - HB THR 356 lone 1 99 - 1 - HB3 GLU 41 - HB THR 56 lone 1 99 - 1 - HG LEU 86 - HB THR 356 lone 1 100 - 1 - HG LEU 86 - HB THR 56 lone 1 100 - 1 - QE MET 83 - HB THR 356 lone 1 63 - 2 - QE MET 83 - HB THR 56 lone 1 63 - 2 - HG LEU 84 - HB THR 356 lone 1 89 - 1 - HG LEU 84 - HB THR 56 lone 1 89 - 1 - Peak 2102 from c13no.peaks (2.00, 4.29, 69.72 ppm; 4.06 A): 4 out of 30 assignments used, quality = 0.95: HB3 GLU 60 + HB THR 356 OK 59 98 - 60 - 2233/2.1=10, 3.0/2104=9, 3.0/2105=8, ~2231=5...(20) HB3 GLU 60 + HB THR 56 OK 58 98 - 59 - 2233/2.1=10, 3.0/2104=9, 3.0/2105=8, ~2231=5...(20) HB2 GLU 53 + HB THR 356 OK 48 78 - 61 - 1.8/2101=11, 2582/2.1=10, ~2081=9, ~2078=8...(19) HB2 GLU 53 + HB THR 56 OK 48 78 - 61 - 1.8/2101=12, 2582/2.1=10, ~2081=9, ~2078=8...(19) QB GLU 54 - HB THR 56 OK 34 78 - 44 - 5.8/2101=5, 6.5/2119=5, 1767/2.1=5, 5.5/2120=4...(17) QB GLU 54 - HB THR 356 OK 33 78 - 43 - 5.8/2101=5, 5.5/2120=4, 1767/2.1=4, ~1775=4...(21) HB3 PRO 98 - HB THR 356 lone 6 99 - 7 - 1.8/2104=1 HB3 PRO 98 - HB THR 56 lone 6 99 - 6 - 1.8/2104=1 QG PRO 75 - HB THR 356 lone 6 98 - 6 - QG PRO 75 - HB THR 56 lone 6 98 - 6 - HB2 ARG 103 - HB THR 356 lone 5 100 - 5 - ~1768=1 HB2 ARG 103 - HB THR 56 lone 5 100 - 5 - ~1768=1 QB GLU 76 - HB THR 356 lone 5 100 - 5 - QB GLU 76 - HB THR 56 lone 4 100 - 4 - QB ARG 70 - HB THR 356 lone 4 89 - 4 - 2582/2.1=1 QB ARG 70 - HB THR 56 lone 4 89 - 4 - 2582/2.1=1 HB2 GLU 113 - HB THR 356 lone 3 81 - 4 - HB2 GLU 81 - HB THR 356 lone 3 87 - 3 - HB2 GLU 113 - HB THR 56 lone 3 81 - 4 - HG LEU 93 - HB THR 356 lone 3 100 - 3 - HB2 GLU 81 - HB THR 56 lone 3 87 - 3 - HG LEU 93 - HB THR 56 lone 3 100 - 3 - QB ARG 123 - HB THR 356 lone 3 78 - 4 - QB ARG 123 - HB THR 56 lone 3 78 - 4 - HB3 PRO 126 - HB THR 356 lone 3 93 - 3 - HB3 PRO 126 - HB THR 56 lone 3 93 - 3 - HB2 PRO 109 - HB THR 356 lone 3 100 - 3 - HB2 PRO 109 - HB THR 56 lone 3 100 - 3 - QB GLN 82 - HB THR 356 lone 2 100 - 2 - QB GLN 82 - HB THR 56 lone 2 100 - 2 - Peak 2103 from c13no.peaks (2.15, 4.29, 69.72 ppm; 4.01 A): 4 out of 20 assignments used, quality = 0.97: QG GLU 53 + HB THR 356 OK 66 100 - 67 - 2078/2.1=14, 2.5/2101=10, 814/4.0=8, ~2081=7...(21) QG GLU 53 + HB THR 56 OK 66 100 - 66 - 2078/2.1=14, 2.5/2101=10, 814/4.0=8, ~2081=7...(20) HB2 GLU 60 + HB THR 356 OK 45 78 - 58 - 3.0/2104=9, 3.0/2105=8, ~2233=7, 1.8/2102=6...(21) HB2 GLU 60 + HB THR 56 OK 45 78 - 57 - 3.0/2104=9, 3.0/2105=8, ~2233=7, 1.8/2102=6...(21) HB3 GLN 64 - HB THR 356 OK 36 99 - 36 - 4.6/2118=5, 1.8/2330=5, 3.0/2349=4, 1766/2.1=4...(13) HB3 GLN 64 - HB THR 56 OK 35 99 - 35 - 4.6/2118=4, 1.8/2330=4, 3.0/2349=4, 1766/2.1=4...(13) QB GLN 71 - HB THR 356 lone 7 99 - 7 - QB GLN 71 - HB THR 56 lone 6 99 - 6 - QB GLU 67 - HB THR 356 lone 6 68 - 9 - 2.5/2105=2 QB GLU 67 - HB THR 56 lone 6 68 - 9 - 2.5/2105=2 HB2 LEU 68 - HB THR 356 lone 4 92 - 5 - HB2 LEU 68 - HB THR 56 lone 4 92 - 5 - QG GLU 90 - HB THR 356 lone 3 99 - 3 - QG GLU 90 - HB THR 56 lone 3 99 - 3 - HB2 LEU 118 - HB THR 356 lone 2 65 - 3 - HB2 LEU 118 - HB THR 56 lone 2 65 - 3 - HG3 MET 83 - HB THR 356 lone 2 100 - 2 - HG3 MET 83 - HB THR 56 lone 2 100 - 2 - QB GLU 85 - HB THR 356 lone 1 71 - 2 - QB GLU 85 - HB THR 56 lone 1 71 - 2 - Peak 2104 from c13no.peaks (2.41, 4.29, 69.72 ppm; 4.22 A): 4 out of 16 assignments used, quality = 0.87: HG2 GLU 60 + HB THR 356 OK 57 100 - 57 - 2231/2.1=12, ~2229=8, ~1765=7, ~2108=7...(20) HG2 GLU 60 + HB THR 56 OK 57 100 - 57 - 2231/2.1=11, ~2229=8, ~1765=7, ~2108=7...(20) HB2 PRO 58 + HB THR 356 OK 16 92 - 18 - 4.1/2120=4, ~1764=2, 8.8/114=2, 119/8.9=2...(9) HB2 PRO 58 + HB THR 56 OK 14 92 - 15 - 4.1/2120=4, 7.2/819=2, ~1764=2, ~2138=2...(6) HB2 PRO 98 - HB THR 356 lone 5 98 - 5 - HB2 PRO 98 - HB THR 56 lone 5 98 - 5 - HG2 GLU 114 - HB THR 56 lone 2 87 - 3 - HG2 GLU 114 - HB THR 356 lone 2 87 - 3 - HG2 GLU 76 - HB THR 356 lone 2 81 - 3 - HG2 GLU 76 - HB THR 56 lone 2 81 - 3 - HG2 GLU 81 - HB THR 356 lone 2 98 - 2 - HG2 GLU 81 - HB THR 56 lone 2 98 - 2 - QG GLN 105 - HB THR 56 lone 1 99 - 1 - QG GLN 105 - HB THR 356 lone 1 99 - 1 - HG2 GLU 85 - HB THR 56 lone 1 87 - 1 - HG2 GLU 85 - HB THR 356 lone 1 87 - 1 - Peak 2105 from c13no.peaks (2.37, 4.29, 69.72 ppm; 4.34 A): 6 out of 16 assignments used, quality = 0.87: HG3 GLU 60 + HB THR 356 OK 53 95 - 57 - 2229/2.1=11, ~2231=8, 2108/3.0=7, ~2233=6...(19) HG3 GLU 60 + HB THR 56 OK 53 95 - 56 - 2229/2.1=11, ~2231=8, 2108/3.0=7, ~2233=6...(18) HB2 PRO 58 + HB THR 356 OK 14 68 - 20 - 4.1/2120=4, 1765/2.1=4, ~1764=2, 8.8/114=2...(9) HB2 PRO 58 + HB THR 56 OK 13 68 - 19 - 1765/2.1=5, 4.1/2120=4, 7.2/819=3, ~1764=2...(6) HG2 GLU 67 + HB THR 356 OK 11 99 - 11 - 1765/2.1=2, 824/4.4=2 HG2 GLU 67 + HB THR 56 OK 11 99 - 11 - 1765/2.1=2, 824/4.3=2 HG2 GLN 101 - HB THR 356 lone 5 99 - 5 - 824/4.4=1, 1765/2.1=1 HG2 GLN 101 - HB THR 56 lone 5 99 - 5 - 824/4.3=1, 1765/2.1=1 HG2 GLU 76 - HB THR 356 lone 3 83 - 4 - HG2 GLU 76 - HB THR 56 lone 3 83 - 4 - HG2 GLU 114 - HB THR 56 lone 3 76 - 3 - HG2 GLU 114 - HB THR 356 lone 3 76 - 3 - QG GLU 99 - HB THR 356 lone 2 60 - 4 - QG GLU 99 - HB THR 56 lone 2 60 - 4 - HG2 GLU 85 - HB THR 356 lone 1 76 - 2 - HG2 GLU 85 - HB THR 56 lone 1 76 - 2 - Peak 2106 from c13no.peaks (1.44, 4.25, 63.14 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.99: QB ALA 55 + HA THR 56 OK 95 100 - 95 - 4.6=81, 817/3.0=22, 826/3.6=15, 5.5/111=11...(22) QB ALA 55 + HA THR 356 OK 75 100 - 75 - 817/3.0=13, 826/3.6=11, 3.6/2123=8, 2.1/110=7...(27) QB ALA 102 - HA THR 356 lone 6 97 - 6 - 826/3.6=1 QB ALA 102 - HA THR 56 lone 6 97 - 6 - 826/3.6=1 QB ALA 42 - HA THR 356 lone 3 99 - 3 - QB ALA 42 - HA THR 56 lone 3 99 - 3 - ?HB3 LEU 73 - HA THR 356 lone 1 72 - 1 - ?HB3 LEU 73 - HA THR 56 lone 1 72 - 1 - Peak 2107 from c13no.peaks (2.15, 4.25, 63.14 ppm; 4.55 A): 2 out of 20 assignments used, quality = 0.96: QG GLU 53 + HA THR 356 OK 81 100 - 81 - 2078/3.2=14, 814/3.0=13, 2077/5.0=11, 2103/3.0=7...(38) QG GLU 53 + HA THR 56 OK 80 100 - 80 - 2078/3.2=13, 814/3.0=12, 2077/4.6=11, 2103/3.0=7...(35) HB2 GLU 60 - HA THR 356 OK 45 78 - 57 - 3.0/2108=11, ~2233=7, ~2104=6, 2236/3.2=5...(17) HB2 GLU 60 - HA THR 56 OK 44 78 - 56 - 3.0/2108=11, ~2233=7, ~2104=6, 2236/3.2=5...(17) HB3 GLN 64 - HA THR 356 OK 32 99 - 32 - 4.0/392=4, 4.6/2122=4, 1766/3.2=4, 2103/3.0=4...(11) HB3 GLN 64 - HA THR 56 OK 31 99 - 31 - 4.0/392=4, 4.6/2122=4, 1766/3.2=4, 2103/3.0=4...(11) QB GLN 71 - HA THR 356 lone 7 99 - 7 - 1710/5.0=1 QB GLU 67 - HA THR 356 lone 7 68 - 10 - 2.5/2108=1, ~2105=1, 5.3/2110=1 QB GLN 71 - HA THR 56 lone 6 99 - 6 - 1710/4.6=1 QB GLU 67 - HA THR 56 lone 6 68 - 9 - 2.5/2108=1, ~2105=1, 5.3/2110=1 HB2 LEU 68 - HA THR 356 lone 6 92 - 6 - HB2 LEU 68 - HA THR 56 lone 5 92 - 6 - QG GLU 90 - HA THR 356 lone 4 99 - 4 - QG GLU 90 - HA THR 56 lone 4 99 - 4 - HB2 LEU 118 - HA THR 356 lone 3 65 - 4 - HB2 LEU 118 - HA THR 56 lone 3 65 - 4 - HG3 MET 83 - HA THR 356 lone 2 100 - 2 - HG3 MET 83 - HA THR 56 lone 2 100 - 2 - QB GLU 85 - HA THR 356 lone 2 71 - 3 - QB GLU 85 - HA THR 56 lone 2 71 - 2 - Peak 2108 from c13no.peaks (2.35, 4.25, 63.14 ppm; 5.02 A): 2 out of 12 assignments used, quality = 0.88: HG3 GLU 60 + HA THR 356 OK 65 100 - 66 - 2229/3.2=12, ~2104=10, ~2231=9, 824/3.6=8...(21) HG3 GLU 60 + HA THR 56 OK 64 100 - 65 - 2229/3.2=12, ~2104=10, ~2231=8, 2105/3.0=8...(21) HG2 GLU 67 - HA THR 356 poor 8 71 - 11 - 824/3.6=2, 2105/3.0=2 HG2 GLU 67 - HA THR 56 poor 8 71 - 11 - 824/3.6=2, 2105/3.0=2 QG GLU 99 - HA THR 356 lone 6 97 - 6 - QG GLU 99 - HA THR 56 lone 5 97 - 5 - HG2 GLN 101 - HA THR 356 lone 5 71 - 7 - 824/3.6=2 HG2 GLN 101 - HA THR 56 lone 4 71 - 6 - 824/3.6=2 HB2 LEU 87 - HA THR 356 lone 1 78 - 1 - HB2 LEU 87 - HA THR 56 lone 1 78 - 1 - HB VAL 88 - HA THR 356 lone 1 68 - 1 - HB VAL 88 - HA THR 56 lone 1 68 - 1 - Peak 2109 from c13no.peaks (1.99, 4.25, 63.14 ppm; 5.04 A): 6 out of 32 assignments used, quality = 1.00: HB2 GLU 53 + HA THR 356 OK 71 87 - 82 - 2582/3.2=12, ~2081=10, ~2101=10, ~816=10...(31) HB2 GLU 53 + HA THR 56 OK 71 87 - 82 - 2582/3.2=12, ~2081=10, ~2101=10, ~816=10...(29) HB3 GLU 60 + HA THR 356 OK 65 95 - 69 - 3.0/2108=13, 2233/3.2=11, ~2104=7, 2102/3.0=7...(22) HB3 GLU 60 + HA THR 56 OK 64 95 - 68 - 3.0/2108=13, 2233/3.2=11, ~2104=7, 2102/3.0=6...(21) QB GLU 54 + HA THR 56 OK 51 68 - 75 - 7.8=27, 5.1/2106=14, 7.2/111=9, 2.5/2111=8...(18) QB GLU 54 + HA THR 356 OK 45 68 - 67 - 5.1/2106=11, 2.5/2111=8, 3.2/721=7, ~2186=7...(23) HB3 PRO 98 - HA THR 356 OK 11 100 - 11 - 3.0/2111=2, 815/3.0=1 HB3 PRO 98 - HA THR 56 OK 11 100 - 11 - 3.0/2111=2, 815/3.0=1 HB2 ARG 103 - HA THR 356 lone 9 100 - 9 - 3.0/2110=3, ~1768=1 HB2 ARG 103 - HA THR 56 lone 9 100 - 9 - 3.0/2110=2, ~1768=1 QG PRO 75 - HA THR 356 lone 7 100 - 7 - ~2679=1 QB ARG 70 - HA THR 356 lone 6 95 - 7 - 2582/3.2=2 QG PRO 75 - HA THR 56 lone 6 100 - 6 - ~2679=1 QB ARG 70 - HA THR 56 lone 6 95 - 6 - 2582/3.2=2 QB ARG 123 - HA THR 356 lone 6 87 - 7 - 2.5/2110=2, 6.3/2110=2 QB GLU 76 - HA THR 356 lone 6 100 - 6 - QB ARG 123 - HA THR 56 lone 6 87 - 7 - 2.5/2110=2, 6.3/2110=2 HB3 PRO 126 - HA THR 356 lone 5 97 - 6 - QB GLU 76 - HA THR 56 lone 5 100 - 5 - HB3 PRO 126 - HA THR 56 lone 5 97 - 5 - HB2 GLU 81 - HA THR 356 lone 5 78 - 6 - HB2 GLU 81 - HA THR 56 lone 4 78 - 6 - HG LEU 93 - HA THR 356 lone 4 100 - 4 - HG LEU 93 - HA THR 56 lone 4 100 - 4 - HB2 PRO 109 - HA THR 356 lone 4 100 - 4 - HB2 PRO 109 - HA THR 56 lone 4 100 - 4 - HB2 GLU 113 - HA THR 356 lone 4 71 - 5 - HB2 GLU 113 - HA THR 56 lone 4 71 - 5 - QB GLN 82 - HA THR 356 lone 3 99 - 3 - QB GLN 82 - HA THR 56 lone 3 99 - 3 - HB VAL 104 - HA THR 356 lone 2 68 - 3 - HB VAL 104 - HA THR 56 lone 2 68 - 3 - Peak 2110 from c13no.peaks (1.84, 4.25, 63.14 ppm; 5.28 A): 0 out of 16 assignments used, low quality = 0.00: HG2 GLN 91 - HA THR 356 lone 6 100 - 6 - 1.8/111=1, 3209/3.2=1, ~818=1 HG2 GLN 91 - HA THR 56 lone 6 100 - 5 - 1.8/111=1, 3209/3.2=1 HB2 LEU 122 - HA THR 356 lone 5 98 - 5 - HB2 LEU 122 - HA THR 56 lone 5 98 - 5 - HG2 ARG 103 - HA THR 356 lone 5 99 - 5 - ~1768=1 HG2 ARG 103 - HA THR 56 lone 5 99 - 5 - ~1768=1 HG3 PRO 112 - HA THR 356 lone 4 89 - 5 - ~1768=1 HG3 PRO 112 - HA THR 56 lone 4 89 - 4 - ~1768=1 QB ARG 66 - HA THR 356 lone 4 78 - 5 - 8.4/392=2 QB ARG 66 - HA THR 56 lone 4 78 - 5 - 8.4/392=2 HG2 ARG 123 - HA THR 356 lone 3 89 - 3 - HG2 ARG 123 - HA THR 56 lone 3 89 - 3 - HB ILE 100 - HA THR 356 lone 3 73 - 4 - HB ILE 100 - HA THR 56 lone 2 73 - 3 - HG LEU 84 - HA THR 356 lone 1 83 - 1 - HG LEU 84 - HA THR 56 lone 1 83 - 1 - Peak 2111 from c13no.peaks (3.84, 4.25, 63.14 ppm; 4.83 A): 4 out of 20 assignments used, quality = 0.96: HA GLU 54 + HA THR 56 OK 68 97 - 70 - 8.6=18, 4.8/2106=13, 2185/3.6=11, 2186/3.0=10...(21) HA GLU 54 + HA THR 356 OK 68 97 - 70 - 2185/3.6=11, 4.8/2106=10, 2186/3.0=9, 2182=8...(27) HD3 PRO 58 + HA THR 56 OK 38 68 - 56 - 7.2=30, 7.5/111=7, 821/3.6=7, 7.9/112=5...(13) HD3 PRO 58 + HA THR 356 OK 30 68 - 45 - 821/3.6=5, 4.8/2122=5, 2151/4.9=4, 7.5/111=4...(20) HD3 PRO 98 - HA THR 356 OK 14 99 - 15 - 821/3.6=1, 813/3.0=1, 1764/3.2=1, 600/6.5=1...(6) HD3 PRO 98 - HA THR 56 OK 13 99 - 14 - 821/3.6=1, 1764/3.2=1, 813/3.0=1, 2113/4.6=1 HD2 PRO 97 - HA THR 356 OK 10 76 - 14 - 821/3.6=2, 1764/3.2=1, 813/3.0=1, 2113/5.0=1 HD2 PRO 97 - HA THR 56 poor 10 76 - 13 - 821/3.6=2, 1764/3.2=1, 2113/4.6=1, 813/3.0=1 HA ARG 48 - HA THR 356 lone 7 99 - 7 - 2001/8.8=1 HD2 PRO 40 - HA THR 356 lone 7 100 - 7 - HD2 PRO 126 - HA THR 356 lone 6 85 - 7 - 821/3.6=1 HD2 PRO 40 - HA THR 56 lone 6 100 - 6 - HD2 PRO 126 - HA THR 56 lone 6 85 - 7 - 821/3.6=1 HA ARG 48 - HA THR 56 lone 6 99 - 6 - HA GLU 81 - HA THR 356 lone 5 99 - 5 - HA GLU 81 - HA THR 56 lone 5 99 - 5 - HA3 GLY 110 - HA THR 356 lone 4 78 - 5 - HA3 GLY 110 - HA THR 56 lone 4 78 - 5 - QA GLY 128 - HA THR 356 lone 2 100 - 2 - QA GLY 128 - HA THR 56 lone 2 100 - 2 - Peak 2112 from c13no.peaks (1.89, 1.43, 19.52 ppm; 3.64 A): 2 out of 18 assignments used, quality = 0.56: QB ALA 61 + QB ALA 55 OK 34 100 - 34 - 1601=13, 2.9/893=7, 5.6/864=3, 1665/9.0=2...(8) QB ALA 61 + QB ALA 355 OK 34 100 - 34 - 1601=13, 2.9/893=7, 5.6/864=3, 1600/5.3=3...(8) HB3 ARG 103 - QB ALA 55 lone 4 78 - 5 - HB3 ARG 103 - QB ALA 355 lone 4 78 - 5 - HB3 PRO 109 - QB ALA 55 lone 4 99 - 4 - HB3 PRO 109 - QB ALA 355 lone 4 99 - 4 - HB3 PRO 112 - QB ALA 55 lone 3 93 - 3 - HB3 PRO 112 - QB ALA 355 lone 3 93 - 3 - HB3 GLU 113 - QB ALA 55 lone 1 73 - 2 - HB2 ARG 124 - QB ALA 55 lone 1 100 - 1 - HB3 GLU 113 - QB ALA 355 lone 1 73 - 2 - HB2 ARG 74 - QB ALA 55 lone 1 65 - 2 - HB2 ARG 124 - QB ALA 355 lone 1 100 - 1 - HB2 ARG 74 - QB ALA 355 lone 1 65 - 2 - HG LEU 96 - QB ALA 55 lone 1 83 - 1 - HG LEU 96 - QB ALA 355 lone 1 83 - 1 - HB2 LYS 80 - QB ALA 355 lone 1 81 - 1 - HB2 LYS 80 - QB ALA 55 lone 1 81 - 1 - Peak 2113 from c13no.peaks (3.83, 1.43, 19.52 ppm; 4.63 A): 3 out of 22 assignments used, quality = 1.00: HA GLU 54 + QB ALA 55 OK 97 100 - 97 - 4.8=92, 2186/3.6=9, ~808=9, 2117/2.1=9...(24) HA GLU 54 + QB ALA 355 OK 74 100 - 74 - 3.6/811=13, 6.1/2077=8, 2186/3.6=8, 5.3/106=8...(30) HD3 PRO 58 + QB ALA 55 OK 48 90 - 53 - 8.6=16, 4.8/826=13, 7.6/817=6, 7.2/2106=6...(17) HD3 PRO 58 - QB ALA 355 OK 40 90 - 45 - 4.8/826=9, 7.2/2106=5, 7.6/817=4, 2117/2.1=4...(22) HD2 PRO 97 - QB ALA 55 OK 22 95 - 23 - 3426/9.0=3, 600/2.9=2, 2117/2.1=2, 3423/235=2...(10) HD2 PRO 97 - QB ALA 355 OK 21 95 - 22 - 600/2.9=2, 2117/2.1=2, 3423/235=2, 3423/235=2...(10) HD3 PRO 98 - QB ALA 355 OK 21 100 - 21 - ~602=5, 600/2.9=2, 2117/2.1=2, 3.6/3448=2...(6) HD3 PRO 98 - QB ALA 55 OK 20 100 - 20 - ~602=4, 600/2.9=2, 2117/2.1=2, 3.6/3448=2...(6) HD2 PRO 40 - QB ALA 355 OK 14 93 - 15 - 3.7/1510=2, 3.7/1504=2, 4.8/646=2 HD2 PRO 40 - QB ALA 55 OK 14 93 - 14 - 3.7/1510=2, 3.7/1504=2, 4.8/646=2 HA3 GLY 110 - QB ALA 355 lone 8 96 - 8 - 5.1/2112=1 HA3 GLY 110 - QB ALA 55 lone 8 96 - 8 - 5.1/2112=1 HA GLU 81 - QB ALA 355 lone 6 100 - 6 - HA ARG 48 - QB ALA 355 lone 6 100 - 6 - HA GLU 81 - QB ALA 55 lone 6 100 - 6 - HD2 PRO 126 - QB ALA 355 lone 6 98 - 6 - HA ARG 48 - QB ALA 55 lone 6 100 - 6 - HD2 PRO 126 - QB ALA 55 lone 6 98 - 6 - HD3 PRO 112 - QB ALA 355 lone 5 71 - 7 - 3.0/2112=1 HD3 PRO 112 - QB ALA 55 lone 5 71 - 7 - 3.0/2112=1 QA GLY 128 - QB ALA 355 lone 2 99 - 2 - QA GLY 128 - QB ALA 55 lone 2 99 - 2 - Peak 2114 from c13no.peaks (1.30, 4.28, 53.77 ppm; 4.28 A): 5 out of 8 assignments used, quality = 0.90: QG2 THR 56 + HA ALA 55 OK 66 85 - 78 - 5.8=41, 818/3.6=15, 812/3.0=12, 4.2/2124=10...(16) QG2 THR 56 + HA ALA 355 OK 57 85 - 67 - 812/3.0=10, 818/3.6=9, 4.2/2124=9, 4.0/2125=8...(23) HB3 LEU 62 + HA ALA 355 OK 11 96 - 12 - 3.8/874=3, 5.8/2116=2, 4.6/2125=2, 812/3.0=1 HB3 LEU 62 + HA ALA 55 OK 11 96 - 12 - 3.8/874=3, 5.8/2116=2, 4.6/2125=2, 812/3.0=1 ?HB3 LEU 73 + HA ALA 355 OK 10 88 - 11 - 812/3.0=3, 818/3.6=2, 827/6.4=1, 111/5.4=1 ?HB3 LEU 73 - HA ALA 55 poor 10 88 - 11 - 812/3.0=2, 818/3.6=2, 827/6.6=1, 111/5.4=1 HG3 GLN 91 - HA ALA 355 lone 4 76 - 5 - HG3 GLN 91 - HA ALA 55 lone 4 76 - 5 - Peak 2115 from c13no.peaks (2.01, 4.28, 53.77 ppm; 4.57 A): 2 out of 26 assignments used, quality = 0.97: QB GLU 54 + HA ALA 55 OK 93 100 - 93 - 4.8=87, 808/3.0=15, 2.5/2117=8, ~809=8...(15) QB GLU 54 + HA ALA 355 OK 58 100 - 58 - 4.0/2126=11, 5.1/106=8, 808/3.0=8, 2.5/2117=6...(22) HB3 GLU 60 - HA ALA 355 OK 23 97 - 24 - 2233/5.8=5, ~1710=3, 5.7/2116=2, 2102/5.9=2...(10) HB3 GLU 60 - HA ALA 55 OK 22 97 - 23 - 2233/5.8=5, ~1710=3, 5.7/2116=2, 815/3.6=2...(9) HB3 PRO 97 - HA ALA 355 OK 13 83 - 16 - ~602=5, 808/3.0=2, 3.0/2117=1, 3.8/2117=1...(6) HB3 PRO 97 - HA ALA 55 OK 13 83 - 15 - ~602=4, 808/3.0=2, 3.0/2117=1, ~809=1...(7) HB3 PRO 98 - HA ALA 355 lone 6 68 - 9 - 3.0/2117=2, ~3448=1, ~600=1, 808/3.0=1 HB2 ARG 103 - HA ALA 355 lone 6 85 - 7 - 1.8/2116=2, ~2112=1 HB3 PRO 98 - HA ALA 55 lone 6 68 - 9 - 3.0/2117=1, ~3448=1, 808/3.0=1, ~600=1 HB2 GLU 81 - HA ALA 355 lone 6 100 - 6 - 1.8/2116=1 HB2 ARG 103 - HA ALA 55 lone 6 85 - 7 - 1.8/2116=1, ~2112=1 HB2 GLU 81 - HA ALA 55 lone 6 100 - 5 - HB2 PRO 109 - HA ALA 355 lone 4 73 - 6 - ~2112=1 HB2 PRO 109 - HA ALA 55 lone 4 73 - 6 - ~2112=1 HB2 GLU 113 - HA ALA 355 lone 4 100 - 4 - HB2 GLU 113 - HA ALA 55 lone 4 100 - 4 - QG PRO 75 - HA ALA 355 lone 3 63 - 5 - HG LEU 93 - HA ALA 355 lone 3 87 - 3 - QG PRO 75 - HA ALA 55 lone 3 63 - 5 - HG LEU 93 - HA ALA 55 lone 3 87 - 3 - QB GLU 76 - HA ALA 355 lone 2 73 - 3 - QB GLN 82 - HA ALA 355 lone 2 90 - 3 - QB GLN 82 - HA ALA 55 lone 2 90 - 2 - QB GLU 76 - HA ALA 55 lone 2 73 - 3 - HG LEU 68 - HA ALA 355 lone 2 71 - 3 - HG LEU 68 - HA ALA 55 lone 2 71 - 3 - Peak 2116 from c13no.peaks (1.92, 4.28, 53.77 ppm; 5.18 A): 0 out of 28 assignments used, low quality = 0.38: QB ALA 61 - HA ALA 355 OK 22 60 - 36 - ~893=8, 1601/2.1=8, 1768/5.8=6, 3.6/874=5...(11) QB ALA 61 - HA ALA 55 OK 21 60 - 35 - ~893=8, 1601/2.1=8, 1768/5.8=6, 3.6/874=5...(9) HB3 ARG 103 - HA ALA 355 lone 7 99 - 7 - 1768/5.8=1 HB3 ARG 103 - HA ALA 55 lone 6 99 - 6 - 1768/5.8=1 HB2 ARG 74 - HA ALA 355 lone 6 100 - 6 - HB2 ARG 74 - HA ALA 55 lone 5 100 - 5 - HB2 LEU 65 - HA ALA 355 lone 5 73 - 7 - 6.7/392=2, 4.0/207=1 HB2 LEU 65 - HA ALA 55 lone 5 73 - 7 - 6.7/392=2, 4.0/207=1 HB3 PRO 112 - HA ALA 355 lone 5 93 - 6 - 1768/5.8=1 HB3 PRO 112 - HA ALA 55 lone 5 93 - 5 - 1768/5.8=1 HB3 GLU 81 - HA ALA 355 lone 4 89 - 5 - HB3 GLU 81 - HA ALA 55 lone 4 89 - 5 - HG LEU 118 - HA ALA 355 lone 4 96 - 4 - HG LEU 122 - HA ALA 355 lone 4 96 - 4 - 4017/2.1=2 HG LEU 118 - HA ALA 55 lone 4 96 - 4 - HG LEU 122 - HA ALA 55 lone 4 96 - 4 - 4017/2.1=1 HB3 GLU 113 - HA ALA 355 lone 4 100 - 4 - HB3 GLU 113 - HA ALA 55 lone 4 100 - 4 - HB2 LEU 93 - HA ALA 355 lone 3 99 - 3 - HB2 LEU 93 - HA ALA 55 lone 3 99 - 3 - QB ARG 46 - HA ALA 355 lone 3 100 - 3 - QB ARG 46 - HA ALA 55 lone 3 100 - 2 - HB2 ARG 124 - HA ALA 355 lone 2 71 - 2 - HB2 ARG 124 - HA ALA 55 lone 2 71 - 2 - HB3 GLU 125 - HA ALA 355 lone 1 95 - 2 - HB3 GLU 125 - HA ALA 55 lone 1 95 - 2 - HB3 GLN 101 - HA ALA 355 lone 1 63 - 2 - HB3 GLN 101 - HA ALA 55 lone 1 63 - 2 - Peak 2117 from c13no.peaks (3.83, 4.28, 53.77 ppm; 4.74 A): 2 out of 22 assignments used, quality = 0.97: HA GLU 54 + HA ALA 55 OK 88 100 - 88 - 5.3=70, 2.5/2115=11, 2186/3.6=9, ~808=9...(20) HA GLU 54 + HA ALA 355 OK 70 100 - 70 - 3.6/2126=13, 4.8/106=10, 2186/3.6=8, 600/3.0=7...(27) HD3 PRO 58 - HA ALA 355 OK 36 90 - 40 - 4.8/2124=9, 7.5/2114=4, 2113/2.1=4, 7.6/2125=3...(15) HD3 PRO 58 - HA ALA 55 OK 32 90 - 36 - 4.8/2124=11, 7.5/2114=5, 2113/2.1=4, 813/3.6=3...(10) HD3 PRO 98 - HA ALA 355 OK 19 100 - 19 - ~602=5, 600/3.0=2, 2113/2.1=2, 3.8/2115=1 HD3 PRO 98 - HA ALA 55 OK 18 100 - 18 - ~602=5, 600/3.0=2, 2113/2.1=2, 3.8/2115=1 HD2 PRO 97 - HA ALA 355 OK 17 95 - 19 - 600/3.0=2, 2113/2.1=2, 3.0/2115=1, ~809=1...(7) HD2 PRO 97 - HA ALA 55 OK 17 95 - 18 - 2113/2.1=2, 600/3.0=2, 102/4.8=2, 3.0/2115=1...(7) HD2 PRO 40 - HA ALA 355 lone 7 93 - 8 - 2113/2.1=1 HD2 PRO 40 - HA ALA 55 lone 7 93 - 7 - 2113/2.1=1 HA GLU 81 - HA ALA 355 lone 7 100 - 7 - HA GLU 81 - HA ALA 55 lone 6 100 - 6 - HA3 GLY 110 - HA ALA 355 lone 6 96 - 6 - HA ARG 48 - HA ALA 355 lone 5 100 - 5 - HA3 GLY 110 - HA ALA 55 lone 5 96 - 5 - HD2 PRO 126 - HA ALA 355 lone 5 98 - 5 - HA ARG 48 - HA ALA 55 lone 5 100 - 5 - HD2 PRO 126 - HA ALA 55 lone 5 98 - 5 - HD3 PRO 112 - HA ALA 355 lone 4 71 - 6 - 3.0/2116=1 HD3 PRO 112 - HA ALA 55 lone 4 71 - 6 - 3.0/2116=1 QA GLY 128 - HA ALA 355 lone 2 99 - 2 - QA GLY 128 - HA ALA 55 lone 2 99 - 2 - Peak 2118 from c13no.peaks (7.64, 4.29, 69.72 ppm; 4.09 A): 4 out of 12 assignments used, quality = 0.93: H GLY 57 + HB THR 56 OK 57 63 - 91 - 4.3=86, 3.6/110=16, 827/2.1=12, 4.6/2119=9...(7) HE21 GLN 64 + HB THR 356 OK 55 99 - 56 - 919/2.1=11, ~1770=10, 185=8, ~928=8...(17) HE21 GLN 64 + HB THR 56 OK 54 99 - 55 - 919/2.1=10, ~1770=10, 185=8, ~928=8...(15) H GLY 57 + HB THR 356 OK 26 63 - 42 - 4.2/114=7, 3.6/110=7, 827/2.1=6, 2122/3.0=5...(12) HE21 GLN 59 - HB THR 56 poor 9 68 - 14 - 6.9/2120=2, ~868=1, 850/2.1=1, 2122/3.0=1...(8) HE21 GLN 59 - HB THR 356 poor 9 68 - 14 - 6.9/2120=2, 2122/3.0=1, 850/2.1=1, ~2205=1...(8) H LEU 122 - HB THR 356 lone 6 100 - 6 - H LEU 122 - HB THR 56 lone 6 100 - 6 - HE21 GLN 101 - HB THR 356 lone 3 76 - 4 - HE21 GLN 101 - HB THR 56 lone 3 76 - 4 - H PHE 47 - HB THR 356 lone 3 99 - 3 - H PHE 47 - HB THR 56 lone 3 99 - 3 - Peak 2119 from c13no.peaks (7.73, 4.29, 69.72 ppm; 3.77 A): 6 out of 10 assignments used, quality = 0.94: H THR 56 + HB THR 56 OK 79 87 - 91 - 4.0=81, 3.0/110=16, 818/2.1=15, ~111=10...(9) H THR 56 + HB THR 356 OK 42 87 - 49 - 818/2.1=9, 3.0/110=8, 4.0/114=7, 2123/3.0=6...(13) H ALA 63 + HB THR 356 OK 20 99 - 21 - 1773/2.1=4, 4.6/874=3, 389/3.0=3, 4.6/392=2 H ALA 63 + HB THR 56 OK 20 99 - 20 - 1773/2.1=4, 4.6/874=3, 389/3.0=2, 4.6/392=2 H HIS 51 + HB THR 356 OK 11 98 - 11 - 1773/2.1=2, 7.7/2120=2, 2123/3.0=1 H HIS 51 + HB THR 56 OK 11 98 - 11 - 1773/2.1=2, 7.7/2120=2, 2123/3.0=1 H ALA 117 - HB THR 356 lone 4 68 - 5 - 1773/2.1=1 H ALA 117 - HB THR 56 lone 4 68 - 5 - 1773/2.1=1 H GLU 90 - HB THR 356 lone 3 95 - 3 - H GLU 90 - HB THR 56 lone 3 95 - 3 - Peak 2120 from c13no.peaks (8.47, 4.29, 69.72 ppm; 4.82 A): 4 out of 8 assignments used, quality = 0.81: H GLU 53 + HB THR 56 OK 41 83 - 49 - 3.9/2101=11, 4.5/2103=6, 3.0/112=5, 3.9/2102=4...(17) H GLU 53 + HB THR 356 OK 40 83 - 49 - 3.9/2101=11, 4.5/2103=6, 3.0/112=5, 3.9/2102=4...(16) H GLN 59 + HB THR 356 OK 27 78 - 34 - 170/5.9=4, 7.8/2104=4, ~2197=3, 7.8/2105=3...(15) H GLN 59 + HB THR 56 OK 26 78 - 33 - 170/5.7=5, 7.8/2104=4, 2129/5.7=4, ~2197=4...(13) H GLN 101 - HB THR 356 lone 2 60 - 3 - H GLN 101 - HB THR 56 lone 2 60 - 3 - H GLY 127 - HB THR 56 lone 1 78 - 2 - H GLY 127 - HB THR 356 lone 1 78 - 2 - Peak 2122 from c13no.peaks (7.64, 4.25, 63.14 ppm; 3.66 A): 4 out of 14 assignments used, quality = 0.94: H GLY 57 + HA THR 56 OK 81 81 - 100 - 3.6=100 H GLY 57 + HA THR 356 OK 34 81 - 42 - 4.2/111=7, 827/3.2=5, 4.3/110=5, 4.6/2123=4...(14) HE21 GLN 64 + HA THR 356 OK 31 92 - 34 - 919/3.2=6, ~1770=6, 2118/3.0=6, ~928=5...(10) HE21 GLN 64 + HA THR 56 OK 31 92 - 33 - 919/3.2=6, ~1770=6, 2118/3.0=5, ~928=5...(10) HE21 GLN 59 - HA THR 356 poor 10 85 - 12 - 1.7/868=2, 2128/4.9=1, 846/7.0=1, 850/3.2=1 HE21 GLN 59 - HA THR 56 poor 9 85 - 11 - 1.7/868=2, 2128/5.4=1, 850/3.2=1 H LEU 122 - HA THR 356 lone 5 99 - 5 - 4.0/2110=1 H LEU 122 - HA THR 56 lone 5 99 - 5 - 4.0/2110=1 HE21 GLN 101 - HA THR 356 lone 3 90 - 3 - HE21 GLN 101 - HA THR 56 lone 3 90 - 3 - H PHE 47 - HA THR 356 lone 2 95 - 2 - H PHE 47 - HA THR 56 lone 2 95 - 2 - H ALA 95 - HA THR 356 lone 1 76 - 1 - H ALA 95 - HA THR 56 lone 1 76 - 1 - Peak 2123 from c13no.peaks (7.72, 4.25, 63.14 ppm; 3.75 A): 2 out of 8 assignments used, quality = 1.00: H THR 56 + HA THR 56 OK 100 100 - 100 - 3.0=100 H THR 56 + HA THR 356 OK 56 100 - 57 - 3.6/2106=8, 818/3.2=8, 4.0/111=8, 817/5.0=6...(18) H ALA 63 - HA THR 356 OK 17 99 - 18 - 389=3, 4.6/392=3, 2119/3.0=2, 1773/3.2=2 H ALA 63 - HA THR 56 OK 17 99 - 17 - 389=3, 4.6/392=2, 2119/3.0=2, 1773/3.2=2 H HIS 51 - HA THR 356 OK 13 100 - 13 - 6.5/44=2, 1707/5.0=1, 2119/3.0=1, 2125/5.4=1 H HIS 51 - HA THR 56 OK 13 100 - 13 - 1707/4.6=2, 6.5/44=2, 2119/3.0=1, 2125/5.4=1 H GLU 90 - HA THR 356 lone 2 65 - 3 - H GLU 90 - HA THR 56 lone 2 65 - 2 - Peak 2124 from c13no.peaks (7.59, 4.28, 53.77 ppm; 4.82 A): 2 out of 10 assignments used, quality = 0.79: H GLY 57 + HA ALA 55 OK 58 81 - 72 - 6.6=39, 826/2.1=18, 4.2/2114=12, 3.6/110=9...(13) H GLY 57 + HA ALA 355 OK 49 81 - 61 - 826/2.1=13, 4.2/2114=10, 4.6/2125=8, 5.8/106=7...(19) HE21 GLN 59 - HA ALA 55 lone 3 76 - 4 - 845/8.1=1 HE21 GLN 59 - HA ALA 355 lone 3 76 - 4 - H ALA 95 - HA ALA 355 lone 2 85 - 2 - H ALA 95 - HA ALA 55 lone 2 85 - 2 - HE21 GLN 101 - HA ALA 355 lone 1 68 - 2 - HE21 GLN 101 - HA ALA 55 lone 1 68 - 2 - H LEU 87 - HA ALA 55 lone 1 68 - 1 - H LEU 87 - HA ALA 355 lone 0 68 - 1 - Peak 2125 from c13no.peaks (7.71, 4.28, 53.77 ppm; 3.95 A): 2 out of 6 assignments used, quality = 1.00: H THR 56 + HA ALA 55 OK 100 100 - 100 - 3.6=100 H THR 56 + HA ALA 355 OK 67 100 - 67 - 817/2.1=14, 154/3.0=12, 3.6/106=10, 155=7...(21) H HIS 51 - HA ALA 355 OK 20 96 - 21 - ~602=4, 1707/2.1=4, 153/3.0=3, 2186/5.4=2...(6) H HIS 51 - HA ALA 55 OK 19 96 - 20 - ~602=4, 1707/2.1=3, 153/3.0=3, 2186/5.3=2...(6) H ALA 63 - HA ALA 355 OK 17 92 - 19 - 1707/2.1=3, 4.6/874=2, 4.6/392=2, 153/3.0=2...(7) H ALA 63 - HA ALA 55 OK 17 92 - 18 - 1707/2.1=3, 4.6/874=2, 4.6/392=2, 6.0/2116=2...(7) Peak 2126 from c13no.peaks (8.41, 4.28, 53.77 ppm; 3.97 A): 2 out of 6 assignments used, quality = 1.00: H ALA 55 + HA ALA 55 OK 99 99 - 100 - 3.0=100 H ALA 55 + HA ALA 355 OK 65 99 - 65 - 811/2.1=14, 2.9/106=12, 154/3.6=11, 156=6...(22) H ASP 120 - HA ALA 355 lone 3 90 - 4 - 625=1 H ASP 120 - HA ALA 55 lone 3 90 - 3 - H ARG 44 - HA ALA 355 lone 2 85 - 3 - H ARG 44 - HA ALA 55 lone 2 85 - 3 - Peak 2127 from c13no.peaks (7.62, 4.42, 45.43 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: H GLY 57 + HA2 GLY 57 OK 100 100 - 100 - 2.9=100 H GLY 57 + HA2 GLY 357 OK 54 100 - 54 - 158=10, 2.9/950=8, 2128/1.8=8, ~950=5...(19) HE21 GLN 59 - HA2 GLY 57 OK 26 100 - 26 - 2128/1.8=4, 846/3.7=3, ~399=3, 6.9/170=3...(9) HE21 GLN 59 - HA2 GLY 357 OK 25 100 - 26 - 2128/1.8=4, 846/3.7=4, ~399=3, 843/3.7=3...(9) HE21 GLN 101 - HA2 GLY 357 lone 6 100 - 6 - HE21 GLN 101 - HA2 GLY 57 lone 6 100 - 6 - H ALA 95 - HA2 GLY 357 lone 2 100 - 2 - H ALA 95 - HA2 GLY 57 lone 2 100 - 2 - H LEU 122 - HA2 GLY 357 lone 1 60 - 2 - H LEU 122 - HA2 GLY 57 lone 1 60 - 2 - Peak 2128 from c13no.peaks (7.62, 4.21, 45.43 ppm; 3.99 A): 2 out of 14 assignments used, quality = 1.00: H GLY 57 + HA3 GLY 57 OK 99 99 - 100 - 2.9=100 H GLY 57 + HA3 GLY 357 OK 48 99 - 49 - 158/1.8=10, 2.9/950=8, 820=6, ~950=5...(16) HE21 GLN 59 - HA3 GLY 57 OK 26 100 - 26 - 2127/1.8=4, 845=3, 846/3.7=3, ~399=3...(10) HE21 GLN 59 - HA3 GLY 357 OK 26 100 - 26 - 2127/1.8=4, 846/3.7=4, ~399=3, 845=3...(10) HE21 GLN 64 - HA3 GLY 357 poor 7 60 - 12 - 919/5.5=3, 2122/4.9=2, 2118/5.9=2, 918/7.0=1 HE21 GLN 64 - HA3 GLY 57 poor 7 60 - 11 - 919/5.7=3, 2122/5.4=2, 2118/5.7=2, 918/7.1=1 HE21 GLN 101 - HA3 GLY 357 lone 6 100 - 6 - HE21 GLN 101 - HA3 GLY 57 lone 6 100 - 6 - H LEU 122 - HA3 GLY 357 lone 2 78 - 3 - H LEU 122 - HA3 GLY 57 lone 2 78 - 3 - H ALA 95 - HA3 GLY 357 lone 2 98 - 2 - H ALA 95 - HA3 GLY 57 lone 2 98 - 2 - H PHE 47 - HA3 GLY 357 lone 1 65 - 2 - H PHE 47 - HA3 GLY 57 lone 1 65 - 2 - Peak 2129 from c13no.peaks (8.46, 4.21, 45.43 ppm; 5.14 A): 6 out of 8 assignments used, quality = 0.91: H GLN 59 + HA3 GLY 57 OK 41 60 - 69 - 6.5=50, 2130/1.8=9, 5.6/2147=7, 836/5.6=5...(11) H GLU 53 + HA3 GLY 357 OK 36 95 - 38 - 2130/1.8=7, 159/3.0=7, 2120/5.9=6, 799/3.7=5...(14) H GLU 53 + HA3 GLY 57 OK 35 95 - 37 - 2130/1.8=7, 159/2.9=7, 2120/5.7=6, 799/3.7=5...(14) H GLU 54 + HA3 GLY 357 OK 28 73 - 38 - ~2185=8, 159/3.0=7, 2130/1.8=6, ~821=4...(12) H GLU 54 + HA3 GLY 57 OK 28 73 - 38 - ~2185=8, 159/2.9=8, 2130/1.8=6, ~821=4...(12) H GLN 59 + HA3 GLY 357 OK 28 60 - 46 - 170/1.8=7, 169/4.8=6, 832/3.7=5, 6.5/950=5...(15) H GLY 127 - HA3 GLY 357 lone 3 60 - 5 - 3.6/950=2, 587/1.8=1 H GLY 127 - HA3 GLY 57 lone 3 60 - 5 - 3.6/950=1, 587/1.8=1 Peak 2130 from c13no.peaks (8.46, 4.42, 45.43 ppm; 4.68 A): 6 out of 8 assignments used, quality = 0.84: H GLN 59 + HA2 GLY 57 OK 33 60 - 56 - 6.5=37, 2129/1.8=7, 836/5.6=4, 832/3.7=4...(10) H GLU 53 + HA2 GLY 357 OK 27 95 - 29 - 2129/1.8=6, 159/3.0=6, 2120/5.9=5, 799/3.7=4...(9) H GLU 53 + HA2 GLY 57 OK 27 95 - 29 - 2129/1.8=6, 159/2.9=6, 2120/5.7=5, 799/3.7=4...(9) H GLN 59 + HA2 GLY 357 OK 27 60 - 45 - 170=7, 169/4.8=5, 5.6/2148=5, 2129/1.8=5...(16) H GLU 54 + HA2 GLY 357 OK 22 73 - 30 - 159/3.0=6, ~2185=6, 2129/1.8=5, ~821=3...(10) H GLU 54 + HA2 GLY 57 OK 22 73 - 30 - 159/2.9=6, ~2185=6, 2129/1.8=5, ~821=3...(10) H GLY 127 - HA2 GLY 357 lone 3 60 - 6 - H GLY 127 - HA2 GLY 57 lone 3 60 - 6 - Peak 2131 from c13no.peaks (0.97, 2.39, 33.13 ppm; 4.11 A): 7 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HB2 PRO 358 OK 58 99 - 60 - 2.1/2133=12, 2140/1.8=10, ~2139=10, 2156/3.0=7...(20) QG2 VAL 119 + HB2 PRO 58 OK 58 99 - 59 - 2.1/2133=12, 2140/1.8=10, ~2139=9, 2156/3.0=7...(20) QD2 LEU 68 + HB2 PRO 358 OK 24 99 - 24 - 2140/1.8=4, 2156/3.0=4, 2145/3.0=3, 841/3.8=2...(7) QD2 LEU 68 + HB2 PRO 58 OK 23 99 - 23 - 2140/1.8=4, 2156/3.0=4, 2145/3.0=3, 841/4.1=2...(7) ?HB3 LEU 73 + HB2 PRO 358 OK 14 100 - 14 - 2140/1.8=3, 2156/3.0=3, 841/3.8=3, 2145/3.0=2 ?HB3 LEU 73 + HB2 PRO 58 OK 13 100 - 13 - 2140/1.8=3, 2156/3.0=3, 2145/3.0=2, 841/4.1=2 HG LEU 65 + HB2 PRO 358 OK 10 100 - 10 - 2140/1.8=2, 2156/3.0=2, 841/3.8=1, 2145/3.0=1 HG LEU 65 - HB2 PRO 58 lone 10 100 - 10 - 2140/1.8=2, 2156/3.0=1, 2145/3.0=1, 841/4.1=1 QD2 LEU 87 - HB2 PRO 358 lone 4 71 - 5 - QD2 LEU 87 - HB2 PRO 58 lone 4 71 - 5 - Peak 2132 from c13no.peaks (1.25, 2.39, 33.13 ppm; 4.18 A): 3 out of 6 assignments used, quality = 0.93: QB ALA 116 + HB2 PRO 358 OK 70 100 - 70 - 1625/2.3=13, 2138/1.8=13, 840/3.8=8, 1621/2.3=7...(33) QB ALA 116 + HB2 PRO 58 OK 69 100 - 69 - 1625/2.3=14, 2138/1.8=12, 840/4.1=7, 1621/2.3=7...(32) HB2 LEU 73 + HB2 PRO 58 OK 22 98 - 22 - 2138/1.8=4, 840/4.1=3, 1.8/2131=2, ~2140=2...(7) HB2 LEU 73 - HB2 PRO 358 OK 22 98 - 22 - 2138/1.8=4, 840/3.8=3, 1.8/2131=3, ~2140=2...(7) ?HB3 LEU 73 - HB2 PRO 358 OK 13 92 - 14 - 840/3.8=3, 2138/1.8=3, 2197/5.0=1, 865/6.8=1...(6) ?HB3 LEU 73 - HB2 PRO 58 OK 12 92 - 13 - 840/4.1=3, 2138/1.8=3, 2197/4.9=1, 865/6.7=1...(6) Peak 2133 from c13no.peaks (1.09, 2.39, 33.13 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.91: QG1 VAL 119 + HB2 PRO 358 OK 66 100 - 66 - 2139/1.8=16, 2.1/2131=12, ~2140=9, 4.0/2171=7...(23) QG1 VAL 119 + HB2 PRO 58 OK 66 100 - 66 - 2139/1.8=16, 2.1/2131=11, ~2140=8, 4.0/2171=7...(23) QG2 VAL 88 + HB2 PRO 358 OK 11 85 - 13 - 2139/1.8=3 QG2 VAL 88 + HB2 PRO 58 OK 11 85 - 13 - 2139/1.8=3 ?HB3 LEU 73 - HB2 PRO 358 lone 4 99 - 4 - ?HB3 LEU 73 - HB2 PRO 58 lone 4 99 - 4 - Peak 2134 from c13no.peaks (3.82, 2.39, 33.13 ppm; 4.50 A): 2 out of 32 assignments used, quality = 1.00: HD3 PRO 58 + HB2 PRO 58 OK 100 100 - 100 - 3.0=100 HD3 PRO 58 + HB2 PRO 358 OK 94 100 - 94 - 2152/2.3=12, 3.6/119=11, 2150/3.0=10, 2155=10...(48) HD2 PRO 97 - HB2 PRO 358 OK 40 100 - 41 - 6.4/2137=3, 2141/1.8=2, 3423/2168=2, 979/2.3=2...(21) HD2 PRO 97 - HB2 PRO 58 OK 40 100 - 40 - 6.4/2137=3, 2141/1.8=2, 3423/2168=2, 979/2.3=2...(21) HA GLU 54 - HB2 PRO 58 OK 36 92 - 39 - ~2167=5, 101/2.3=4, 2185/7.2=4, ~2177=3...(17) HA GLU 54 - HB2 PRO 358 OK 35 92 - 39 - ~2167=5, 101/2.3=4, 2185/7.2=4, ~2177=3...(17) HD3 PRO 98 - HB2 PRO 358 OK 33 85 - 40 - 3.6/2137=7, 1.8/2136=3, 4083/2.3=3, 3.0/411=2...(17) HD3 PRO 98 - HB2 PRO 58 OK 33 85 - 39 - 3.6/2137=7, 1.8/2136=3, 4083/2.3=3, 3.0/411=2...(16) HD2 PRO 126 - HB2 PRO 358 OK 25 99 - 25 - 4083/2.3=3, 3.8/119=3, ~4082=2, 2141/1.8=2...(10) HD2 PRO 126 - HB2 PRO 58 OK 24 99 - 24 - 4083/2.3=3, 3.8/119=3, ~4082=2, 2141/1.8=2...(8) HD3 PRO 112 - HB2 PRO 358 OK 21 97 - 22 - 1.8/2137=3, 3759/1.8=3, 834/3.8=1, 3758/2.3=1...(6) HD3 PRO 112 - HB2 PRO 58 OK 21 97 - 22 - 1.8/2137=3, 3759/1.8=3, 3758/2.3=1, 834/4.1=1 HA GLU 113 - HB2 PRO 358 OK 18 87 - 21 - 3.6/1276=3, 5.3/512=3, 5.4/504=2, 6.9/1281=1 HA GLU 113 - HB2 PRO 58 OK 17 87 - 20 - 3.6/1276=3, 5.3/512=2, 5.4/504=2, 6.9/1281=1 HA VAL 104 - HB2 PRO 358 OK 15 85 - 17 - 3.6/1215=2, 2.3/3596=1 HA VAL 104 - HB2 PRO 58 OK 14 85 - 17 - 3.6/1215=2, 2.3/3596=1, 3588/7.2=1 HA ARG 66 - HB2 PRO 358 OK 12 90 - 14 - 3.6/950=1 HA ARG 66 - HB2 PRO 58 OK 12 90 - 13 - 3.6/950=1 HD2 PRO 40 - HB2 PRO 358 poor 10 60 - 16 - ~1542=2, ~1551=1, 2.3/122=1 HD2 PRO 40 - HB2 PRO 58 poor 9 60 - 15 - ~1542=2, ~1551=1 HA3 GLY 110 - HB2 PRO 358 lone 9 100 - 9 - 3.5/1259=1, 3.0/1252=1, 6.9/2137=1 HA3 GLY 110 - HB2 PRO 58 lone 9 100 - 9 - 3.5/1259=1, 3.0/1252=1 HA ARG 48 - HB2 PRO 358 lone 7 87 - 8 - 2001/3.8=3 HA ARG 48 - HB2 PRO 58 lone 7 87 - 8 - 2001/4.1=3 HA2 GLY 94 - HB2 PRO 358 lone 5 63 - 8 - 8.8/2169=1 HA2 GLY 94 - HB2 PRO 58 lone 5 63 - 8 - 8.8/2169=1 HA GLU 81 - HB2 PRO 358 lone 4 89 - 5 - HA GLU 81 - HB2 PRO 58 lone 4 89 - 5 - QA GLY 128 - HB2 PRO 358 lone 2 78 - 3 - QA GLY 128 - HB2 PRO 58 lone 2 78 - 3 - HA LYS 80 - HB2 PRO 358 lone 2 68 - 3 - HA LYS 80 - HB2 PRO 58 lone 2 68 - 3 - Peak 2135 from c13no.peaks (4.10, 2.39, 33.13 ppm; 4.53 A): 2 out of 12 assignments used, quality = 1.00: HD2 PRO 58 + HB2 PRO 58 OK 97 97 - 100 - 3.0=100 HD2 PRO 58 + HB2 PRO 358 OK 92 97 - 94 - 996/2.3=13, 2149/2.3=11, 3.6/119=11, 2150/3.0=10...(47) HA GLU 114 - HB2 PRO 358 OK 43 93 - 47 - 2.5/512=5, 504=4, 7.3/2132=4, 2142/1.8=4...(19) HA GLU 114 - HB2 PRO 58 OK 42 93 - 45 - 2.5/512=5, 504=4, 7.3/2132=4, 2142/1.8=4...(19) HA TYR 52 - HB2 PRO 358 OK 38 100 - 39 - 5.7/2168=8, ~795=6, 2142/1.8=4, 2150/3.0=4...(14) HA TYR 52 - HB2 PRO 58 OK 38 100 - 38 - 5.7/2168=8, ~795=6, 2142/1.8=4, 2150/3.0=4...(14) HA ALA 63 - HB2 PRO 358 OK 13 100 - 13 - 832/3.8=3, 978/2.3=1, 2142/1.8=1 HA ALA 63 - HB2 PRO 58 OK 13 100 - 13 - 832/4.1=2, 978/2.3=1, 2142/1.8=1 HA GLU 85 - HB2 PRO 358 OK 11 63 - 17 - 3.0/2171=2, 2.5/334=2, ~1083=2, 326=2...(7) HA GLN 64 - HB2 PRO 358 OK 10 85 - 12 - 832/3.8=1, 5.8/923=1 HA GLU 85 - HB2 PRO 58 OK 10 63 - 16 - 3.0/2171=2, 2.5/334=2, ~1083=1, 326=1...(7) HA GLN 64 - HB2 PRO 58 OK 10 85 - 12 - 832/4.1=1, 5.8/923=1 Peak 2136 from c13no.peaks (3.92, 2.39, 33.13 ppm; 4.32 A): 5 out of 16 assignments used, quality = 0.94: HA ALA 116 + HB2 PRO 358 OK 61 100 - 61 - 2.1/2132=13, ~1625=10, ~2138=9, ~1620=7...(20) HA ALA 116 + HB2 PRO 58 OK 60 100 - 60 - 2.1/2132=12, ~1625=10, ~2138=9, ~1620=7...(20) HA ALA 115 + HB2 PRO 358 OK 29 96 - 30 - 5.0/2132=7, 2.9/1281=4, 3.6/2172=3, 5.3/512=2...(12) HA ALA 115 + HB2 PRO 58 OK 28 96 - 30 - 5.0/2132=7, 2.9/1281=3, 3.6/2172=3, 5.3/512=2...(12) HD2 PRO 98 + HB2 PRO 358 OK 23 65 - 35 - 3.6/2137=6, 3.0/411=2, ~4083=2, 1.8/2134=2...(15) HD2 PRO 98 - HB2 PRO 58 OK 23 65 - 35 - 3.6/2137=6, 3.0/411=2, ~4083=2, 1.8/2134=2...(14) HA LEU 89 - HB2 PRO 358 OK 13 97 - 14 - 6.4/2171=1, 3.0/2172=1, 3191/3.8=1, 6.0/2133=1 HA LEU 89 - HB2 PRO 58 OK 13 97 - 14 - 6.4/2171=1, 3.0/2172=1, 6.0/2133=1, 3191/4.1=1 QD PRO 38 - HB2 PRO 358 lone 9 100 - 9 - QD PRO 38 - HB2 PRO 58 lone 9 100 - 9 - HA LEU 65 - HB2 PRO 358 lone 8 99 - 8 - 4.3/2131=1 HA LEU 65 - HB2 PRO 58 lone 7 99 - 7 - 4.3/2131=1 QA GLY 106 - HB2 PRO 358 lone 6 65 - 9 - 4.4/463=1, 4.5/460=1 QA GLY 106 - HB2 PRO 58 lone 6 65 - 9 - 4.4/463=1, 4.5/460=1 HA GLN 82 - HB2 PRO 358 lone 2 63 - 3 - HA GLN 82 - HB2 PRO 58 lone 2 63 - 3 - Peak 2137 from c13no.peaks (4.16, 2.39, 33.13 ppm; 4.25 A): 3 out of 14 assignments used, quality = 0.54: HA PRO 98 + HB2 PRO 358 OK 29 100 - 29 - 1096/2.3=3, 403=3, 2.3/411=2, 3438/3.8=2...(13) HA PRO 98 + HB2 PRO 58 OK 28 100 - 28 - 1096/2.3=3, 403=3, 2.3/411=2, 3.6/2136=2...(13) HA GLU 99 + HB2 PRO 358 OK 10 98 - 10 - 5.3/403=1, 2032/3.8=1, 5.4/411=1 HA GLU 99 - HB2 PRO 58 poor 10 98 - 10 - 5.3/403=1, 5.4/411=1, 2032/4.1=1 HD2 PRO 112 - HB2 PRO 358 poor 10 65 - 15 - ~3759=2, 1.8/2134=1 HD2 PRO 112 - HB2 PRO 58 poor 10 65 - 15 - ~3759=2, 1.8/2134=1 HA ALA 102 - HB2 PRO 358 lone 5 63 - 7 - HA ALA 102 - HB2 PRO 58 lone 5 63 - 7 - HA ARG 103 - HB2 PRO 358 lone 4 78 - 5 - HA ARG 103 - HB2 PRO 58 lone 4 78 - 5 - HA PHE 50 - HB2 PRO 358 lone 3 85 - 4 - HA PHE 50 - HB2 PRO 58 lone 3 85 - 3 - HA ARG 74 - HB2 PRO 358 lone 2 63 - 4 - 6.4/2132=1 HA ARG 74 - HB2 PRO 58 lone 2 63 - 4 - 6.4/2132=1 Peak 2138 from c13no.peaks (1.25, 2.07, 33.13 ppm; 3.67 A): 8 out of 10 assignments used, quality = 0.93: QB ALA 116 + HB3 PRO 358 OK 59 99 - 59 - 1625/2.3=10, 2132/1.8=10, 1620=10, 840/3.8=6...(20) QB ALA 116 + HB3 PRO 58 OK 58 99 - 59 - 1625/2.3=10, 1620=10, 2132/1.8=10, 1621/2.3=6...(20) HB2 LEU 73 + HB3 PRO 58 OK 17 100 - 17 - 2132/1.8=3, 1.8/2140=2, 840/4.1=2, ~2131=1 HB2 LEU 73 + HB3 PRO 358 OK 17 100 - 17 - 2132/1.8=3, 1.8/2140=2, 840/3.8=2, ~2131=1 QG2 THR 56 + HB3 PRO 58 OK 13 60 - 22 - 8.8=7, 1765/1.8=3, 1776/6.7=2, ~2104=2...(9) ?HB3 LEU 73 + HB3 PRO 358 OK 12 92 - 12 - 2132/1.8=3, 840/3.8=2, 2197/5.0=2, 865/6.8=1 QG2 THR 56 + HB3 PRO 358 OK 11 60 - 19 - 1765/1.8=2, ~2104=2, 7.8/123=2, 1776/6.8=2...(9) ?HB3 LEU 73 + HB3 PRO 58 OK 11 92 - 12 - 2132/1.8=2, 840/4.1=2, 2197/4.9=1, 865/6.7=1 HG3 GLN 91 - HB3 PRO 358 lone 2 71 - 3 - HG3 GLN 91 - HB3 PRO 58 lone 2 71 - 3 - Peak 2139 from c13no.peaks (1.10, 2.07, 33.13 ppm; 4.38 A): 2 out of 6 assignments used, quality = 0.80: QG1 VAL 119 + HB3 PRO 358 OK 56 98 - 57 - 2133/1.8=14, 2.1/2140=11, ~2131=8, ~2156=5...(20) QG1 VAL 119 + HB3 PRO 58 OK 55 98 - 57 - 2133/1.8=13, 2.1/2140=11, ~2131=7, ~2156=5...(20) QG2 VAL 88 - HB3 PRO 358 lone 9 98 - 10 - 2133/1.8=2, 3151/3.0=1 QG2 VAL 88 - HB3 PRO 58 lone 9 98 - 9 - 2133/1.8=2 ?HB3 LEU 73 - HB3 PRO 358 lone 3 99 - 3 - 2133/1.8=1 ?HB3 LEU 73 - HB3 PRO 58 lone 3 99 - 3 - 2133/1.8=1 Peak 2140 from c13no.peaks (0.97, 2.07, 33.13 ppm; 4.05 A): 6 out of 10 assignments used, quality = 0.91: QG2 VAL 119 + HB3 PRO 358 OK 55 99 - 56 - 2.1/2139=13, 2131/1.8=10, ~2133=8, 2156/3.0=7...(16) QG2 VAL 119 + HB3 PRO 58 OK 54 99 - 55 - 2.1/2139=13, 2131/1.8=10, ~2133=8, 2156/3.0=7...(16) QD2 LEU 68 + HB3 PRO 358 OK 23 99 - 23 - 2131/1.8=4, 2156/3.0=4, 2145/3.0=3, 841/3.8=2...(7) QD2 LEU 68 + HB3 PRO 58 OK 22 99 - 22 - 2131/1.8=4, 2156/3.0=3, 2145/3.0=3, 841/4.1=2...(6) ?HB3 LEU 73 + HB3 PRO 358 OK 13 100 - 13 - 2131/1.8=3, 2156/3.0=3, 841/3.8=2, 2145/3.0=2 ?HB3 LEU 73 + HB3 PRO 58 OK 13 100 - 13 - 2131/1.8=3, 2156/3.0=3, 2145/3.0=2, 841/4.1=2 HG LEU 65 - HB3 PRO 358 lone 9 100 - 9 - 2131/1.8=2, 2156/3.0=1, 841/3.8=1, 2145/3.0=1 HG LEU 65 - HB3 PRO 58 lone 9 100 - 9 - 2131/1.8=2, 2156/3.0=1, 2145/3.0=1, 841/4.1=1 QD2 LEU 87 - HB3 PRO 358 lone 3 71 - 4 - QD2 LEU 87 - HB3 PRO 58 lone 3 71 - 4 - Peak 2141 from c13no.peaks (3.82, 2.07, 33.13 ppm; 4.21 A): 2 out of 32 assignments used, quality = 1.00: HD3 PRO 58 + HB3 PRO 58 OK 100 100 - 100 - 3.0=100 HD3 PRO 58 + HB3 PRO 358 OK 91 100 - 92 - 2152/2.3=11, 3.6/123=10, 2150/3.0=9, 3.0/124=9...(47) HD2 PRO 97 - HB3 PRO 358 OK 34 100 - 34 - 1.8/3379=2, 2134/1.8=2, 2146/3.0=2, 979/2.3=2...(15) HD2 PRO 97 - HB3 PRO 58 OK 34 100 - 34 - 1.8/3379=2, 2134/1.8=2, 2146/3.0=2, 979/2.3=2...(15) HA GLU 54 - HB3 PRO 58 OK 32 92 - 35 - ~2167=4, 101/2.3=4, 2185/7.2=3, ~2177=3...(16) HA GLU 54 - HB3 PRO 358 OK 32 92 - 35 - ~2167=4, 101/2.3=4, 2185/7.2=3, ~2177=3...(16) HD3 PRO 98 - HB3 PRO 358 OK 27 85 - 31 - 4083/2.3=3, 3.0/124=2, ~2136=2, 2134/1.8=2...(15) HD3 PRO 98 - HB3 PRO 58 OK 26 85 - 31 - 4083/2.3=2, 3.0/124=2, ~2136=2, 2134/1.8=2...(15) HD2 PRO 126 - HB3 PRO 358 OK 24 99 - 24 - 4083/2.3=3, 3.8/123=3, ~4082=2, 3.6/1059=1...(10) HD2 PRO 126 - HB3 PRO 58 OK 23 99 - 23 - 4083/2.3=3, 3.8/123=3, ~4082=2, 3.6/1059=1...(9) HD3 PRO 112 - HB3 PRO 358 OK 17 97 - 18 - 3759=2, ~2137=2, 834/3.8=1, 2134/1.8=1 HD3 PRO 112 - HB3 PRO 58 OK 17 97 - 17 - 3759=2, ~2137=2, 2134/1.8=1, 3758/2.3=1 HA GLU 113 - HB3 PRO 358 OK 12 87 - 14 - 5.4/2142=1, 834/3.8=1 HA GLU 113 - HB3 PRO 58 OK 12 87 - 14 - 5.4/2142=1, 834/4.1=1 HA VAL 104 - HB3 PRO 358 OK 10 85 - 12 - ~3596=1 HA VAL 104 - HB3 PRO 58 poor 10 85 - 12 - ~3596=1 HD2 PRO 40 - HB3 PRO 358 poor 9 60 - 15 - ~1542=2, ~1551=1 HA ARG 66 - HB3 PRO 358 poor 9 90 - 10 - HA ARG 66 - HB3 PRO 58 lone 9 90 - 10 - HD2 PRO 40 - HB3 PRO 58 poor 9 60 - 15 - ~1542=1 HA3 GLY 110 - HB3 PRO 358 lone 6 100 - 6 - HA ARG 48 - HB3 PRO 358 lone 6 87 - 7 - 2001/3.8=3 HA3 GLY 110 - HB3 PRO 58 lone 6 100 - 6 - HA ARG 48 - HB3 PRO 58 lone 6 87 - 6 - 2001/4.1=2 HA2 GLY 94 - HB3 PRO 358 lone 3 63 - 5 - HA2 GLY 94 - HB3 PRO 58 lone 3 63 - 5 - HA GLU 81 - HB3 PRO 358 lone 3 89 - 3 - HA GLU 81 - HB3 PRO 58 lone 3 89 - 3 - QA GLY 128 - HB3 PRO 358 lone 2 78 - 3 - QA GLY 128 - HB3 PRO 58 lone 2 78 - 2 - HA LYS 80 - HB3 PRO 358 lone 1 68 - 2 - HA LYS 80 - HB3 PRO 58 lone 1 68 - 2 - Peak 2142 from c13no.peaks (4.10, 2.07, 33.13 ppm; 4.23 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 58 + HB3 PRO 58 OK 100 100 - 100 - 3.0=100 HD2 PRO 58 + HB3 PRO 358 OK 91 100 - 92 - 996/2.3=12, 2149/2.3=10, 3.6/123=10, 2150/3.0=9...(46) HA TYR 52 - HB3 PRO 358 OK 35 100 - 36 - 5.7/2173=6, ~795=5, 3.7/245=4, 2150/3.0=3...(13) HA GLU 114 - HB3 PRO 358 OK 35 98 - 36 - 504/1.8=4, 3874/3.8=3, ~512=3, 7.3/2138=3...(16) HA TYR 52 - HB3 PRO 58 OK 35 100 - 35 - 5.7/2173=6, ~795=5, 3.7/245=4, 2150/3.0=3...(13) HA GLU 114 - HB3 PRO 58 OK 34 98 - 35 - 504/1.8=4, ~512=3, 3874/4.1=3, 7.3/2138=3...(16) HA GLU 85 - HB3 PRO 358 OK 11 76 - 15 - 326/1.8=2, ~2171=1, 325/2.3=1, ~1083=1...(7) HA GLU 85 - HB3 PRO 58 OK 11 76 - 14 - 326/1.8=2, ~2171=1, 325/2.3=1, ~1083=1...(7) HA ALA 63 - HB3 PRO 358 OK 10 100 - 10 - 832/3.8=2, 978/2.3=1, 2135/1.8=1 HA ALA 63 - HB3 PRO 58 lone 10 100 - 10 - 832/4.1=2, 978/2.3=1, 2135/1.8=1 HA LEU 68 - HB3 PRO 358 poor 9 60 - 15 - 3.9/2140=3, 3.0/2176=1, ~2181=1 HA LEU 68 - HB3 PRO 58 poor 9 60 - 15 - 3.9/2140=3, 3.0/2176=1 HA GLN 64 - HB3 PRO 358 lone 6 73 - 9 - 832/3.8=1 HA GLN 64 - HB3 PRO 58 lone 6 73 - 8 - Peak 2143 from c13no.peaks (2.08, 4.09, 50.28 ppm; 4.14 A): 2 out of 30 assignments used, quality = 1.00: HB3 PRO 58 + HD2 PRO 58 OK 99 99 - 100 - 3.0=100 HB3 PRO 58 + HD2 PRO 358 OK 90 99 - 91 - 2.3/996=12, 2142=10, 2.3/2149=10, 123/3.6=9...(44) QB GLN 59 - HD2 PRO 358 OK 31 63 - 49 - 3.3/832=7, 5.2/2149=5, ~836=4, 6.5/996=4...(23) QB GLN 59 - HD2 PRO 58 OK 29 63 - 46 - 6.9=21, 3.3/832=6, ~836=5, 4.0/846=3...(11) HG3 PRO 97 - HD2 PRO 358 OK 23 87 - 26 - 2.3/2146=2, 2153/1.8=2, 1.8/3408=2, ~3407=2...(12) HG3 PRO 97 - HD2 PRO 58 OK 23 87 - 26 - 2.3/2146=2, 2153/1.8=2, 1.8/3408=2, ~3407=2...(11) HG3 PRO 98 - HD2 PRO 358 OK 18 83 - 22 - 1.8/996=3, 2.3/2144=2, 2153/1.8=2, ~2155=2...(9) QG PRO 126 - HD2 PRO 358 OK 18 93 - 19 - 1066/1.8=2, 3.5/2148=2, 5.2/2149=2, ~2151=1...(8) HG3 PRO 98 - HD2 PRO 58 OK 18 83 - 22 - 1.8/996=3, 2.3/2144=2, 2153/1.8=2, ~2155=2...(9) QG PRO 126 - HD2 PRO 58 OK 18 93 - 19 - 1066/1.8=2, 3.5/2148=2, 5.2/2149=2, ~2151=1...(8) HB2 PRO 112 - HD2 PRO 358 OK 15 90 - 16 - 2153/1.8=1, ~2137=1 HB2 PRO 112 - HD2 PRO 58 OK 14 90 - 16 - 2153/1.8=1, ~2137=1 HB2 GLU 125 - HD2 PRO 358 OK 14 76 - 18 - 3.0/2149=3, ~2152=2, ~2159=2, 1457/3.6=1...(8) HB2 GLU 125 - HD2 PRO 58 OK 14 76 - 18 - 3.0/2149=2, ~2152=2, ~2159=2, 1457/3.6=1...(8) QB GLN 105 - HD2 PRO 358 lone 9 95 - 9 - 463/3.0=1 HB3 PRO 38 - HD2 PRO 358 lone 9 100 - 9 - QB GLN 105 - HD2 PRO 58 lone 9 95 - 9 - 463/3.0=1 HB3 PRO 38 - HD2 PRO 58 lone 8 100 - 8 - HG3 PRO 40 - HD2 PRO 358 poor 8 60 - 13 - ~1542=1, 1.8/2158=1 HG3 PRO 40 - HD2 PRO 58 poor 8 60 - 13 - ~1542=1, 1.8/2158=1 HB2 GLN 101 - HD2 PRO 358 lone 5 71 - 7 - HB2 GLN 101 - HD2 PRO 58 lone 5 71 - 7 - HG3 GLN 101 - HD2 PRO 358 lone 5 60 - 8 - HG3 GLN 101 - HD2 PRO 58 lone 5 60 - 8 - QB PRO 75 - HD2 PRO 358 lone 3 99 - 3 - QB PRO 75 - HD2 PRO 58 lone 3 99 - 3 - HG2 PRO 109 - HD2 PRO 358 lone 1 73 - 2 - HG2 PRO 109 - HD2 PRO 58 lone 1 73 - 2 - HB2 GLU 41 - HD2 PRO 358 lone 1 57 - 2 - HB2 GLU 41 - HD2 PRO 58 lone 1 57 - 2 - Peak 2144 from c13no.peaks (2.40, 4.09, 50.28 ppm; 4.36 A): 2 out of 20 assignments used, quality = 1.00: HB2 PRO 58 + HD2 PRO 58 OK 100 100 - 100 - 3.0=100 HB2 PRO 58 + HD2 PRO 358 OK 93 100 - 93 - 2.3/996=13, 2.3/2149=11, 119/3.6=10, 3.0/2150=10...(46) HG2 GLU 114 - HD2 PRO 358 OK 37 99 - 37 - 1444=5, 2.5/509=5, 1.8/1446=3, 2155/1.8=3...(18) HG2 GLU 114 - HD2 PRO 58 OK 36 99 - 37 - 1444=5, 2.5/509=4, 1.8/1446=3, 2155/1.8=3...(18) HB2 PRO 98 - HD2 PRO 358 OK 32 100 - 32 - ~2137=4, 2.3/996=3, 2155/1.8=3, 124/3.0=3...(14) HB2 PRO 98 - HD2 PRO 58 OK 32 100 - 32 - ~2137=4, 2.3/996=3, 2155/1.8=3, 124/3.0=2...(14) HG2 GLU 60 - HD2 PRO 58 OK 23 99 - 23 - 2231/7.5=3, 2245/8.4=3, 2104/7.9=3, 116/3.6=2...(10) HG2 GLU 60 - HD2 PRO 358 OK 22 99 - 23 - 2231/7.5=3, 2104/8.1=2, 4.2/2147=2, 2227/3.7=2...(9) HG2 GLU 67 - HD2 PRO 358 OK 13 73 - 18 - 5.2/2181=1, 4.0/2147=1, 1.8/2453=1, 7.7/2145=1...(6) HG2 GLU 67 - HD2 PRO 58 OK 13 73 - 17 - 5.2/2181=1, 4.0/2147=1, 1.8/995=1, 7.7/2145=1 QG GLN 105 - HD2 PRO 358 OK 12 100 - 12 - 2155/1.8=1, 124/3.0=1 QG GLN 105 - HD2 PRO 58 OK 12 100 - 12 - 2155/1.8=1, 124/3.0=1 HG2 GLU 85 - HD2 PRO 358 OK 11 99 - 11 - 2.5/331=1, 1.8/1389=1, 1390=1, ~334=1 HG2 GLU 85 - HD2 PRO 58 OK 10 99 - 10 - 2.5/331=1, 1.8/1389=1, 1390=1 HG2 GLN 101 - HD2 PRO 358 poor 8 73 - 10 - HG2 GLN 101 - HD2 PRO 58 poor 8 73 - 10 - HG2 GLU 76 - HD2 PRO 358 lone 7 97 - 7 - HG2 GLU 76 - HD2 PRO 58 lone 6 97 - 6 - HG2 GLU 81 - HD2 PRO 358 lone 2 85 - 2 - HG2 GLU 81 - HD2 PRO 58 lone 2 85 - 2 - Peak 2145 from c13no.peaks (0.97, 4.09, 50.28 ppm; 4.55 A): 4 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HD2 PRO 358 OK 60 99 - 61 - 2156/1.8=11, 2140/3.0=10, 2131/3.0=10, ~2139=9...(18) QG2 VAL 119 + HD2 PRO 58 OK 60 99 - 61 - 2156/1.8=11, 2140/3.0=10, 2131/3.0=10, ~2139=9...(18) QD2 LEU 68 + HD2 PRO 358 OK 32 99 - 32 - 2156/1.8=5, 2140/3.0=4, 2131/3.0=4, 2487/3.7=2...(12) QD2 LEU 68 + HD2 PRO 58 OK 31 99 - 31 - 2156/1.8=5, 2140/3.0=4, 2131/3.0=4, 2487/3.7=2...(11) ?HB3 LEU 73 - HD2 PRO 358 OK 15 100 - 15 - 2156/1.8=3, 2140/3.0=3, 2131/3.0=3, 841/5.6=2 ?HB3 LEU 73 - HD2 PRO 58 OK 15 100 - 15 - 2156/1.8=3, 2140/3.0=3, 2131/3.0=3, 841/5.6=2 HG LEU 65 - HD2 PRO 358 OK 13 100 - 13 - 2156/1.8=2, 2131/3.0=2, 2140/3.0=2, 841/5.6=1 HG LEU 65 - HD2 PRO 58 OK 13 100 - 12 - 2156/1.8=2, 2131/3.0=2, 2140/3.0=2, 841/5.6=1 QD2 LEU 87 - HD2 PRO 358 lone 4 71 - 5 - QD2 LEU 87 - HD2 PRO 58 lone 4 71 - 5 - Peak 2146 from c13no.peaks (3.82, 4.09, 50.28 ppm; 3.21 A): 2 out of 32 assignments used, quality = 1.00: HD3 PRO 58 + HD2 PRO 58 OK 100 100 - 100 - 1.8=100 HD3 PRO 58 + HD2 PRO 358 OK 71 100 - 71 - 2150=11, 2.3/996=7, ~2150=5, ~996=5...(37) HA GLU 54 - HD2 PRO 58 OK 25 92 - 27 - 2185/4.8=3, 101/2.3=3, ~2167=2, ~2177=1...(9) HA GLU 54 - HD2 PRO 358 OK 24 92 - 27 - 2185/4.8=3, 101/2.3=3, ~2167=2, ~2177=1...(8) HD2 PRO 97 - HD2 PRO 358 OK 20 100 - 20 - 2141/3.0=1, 983/2.3=1, 2.3/3408=1 HD2 PRO 97 - HD2 PRO 58 OK 20 100 - 20 - 2141/3.0=1 HD3 PRO 98 - HD2 PRO 358 OK 14 85 - 17 - 2.3/996=2, 4083/3.6=1, 3.0/2144=1 HD3 PRO 98 - HD2 PRO 58 OK 14 85 - 16 - 2.3/996=2, 4083/3.6=1, 3.0/2144=1 HD2 PRO 126 - HD2 PRO 358 OK 12 99 - 12 - 4083/3.6=1, 3.8/2149=1, 3.6/2148=1 HD2 PRO 126 - HD2 PRO 58 OK 12 99 - 12 - 4083/3.6=1, 3.8/2149=1, 3.6/2148=1 HD3 PRO 112 - HD2 PRO 358 lone 9 97 - 10 - 3759/3.0=1 HD3 PRO 112 - HD2 PRO 58 lone 9 97 - 10 - 3759/3.0=1 HA ARG 66 - HD2 PRO 358 lone 8 90 - 8 - HA GLU 113 - HD2 PRO 358 lone 8 87 - 9 - 3.6/570=2, 5.3/509=1 HA ARG 66 - HD2 PRO 58 lone 7 90 - 8 - HA GLU 113 - HD2 PRO 58 lone 7 87 - 9 - 3.6/570=2, 5.3/509=1 HD2 PRO 40 - HD2 PRO 358 lone 5 60 - 9 - HD2 PRO 40 - HD2 PRO 58 lone 5 60 - 9 - HA VAL 104 - HD2 PRO 358 lone 4 85 - 4 - HA VAL 104 - HD2 PRO 58 lone 4 85 - 4 - HA3 GLY 110 - HD2 PRO 358 lone 4 100 - 4 - HA3 GLY 110 - HD2 PRO 58 lone 4 100 - 4 - HA ARG 48 - HD2 PRO 358 lone 3 87 - 3 - HA ARG 48 - HD2 PRO 58 lone 3 87 - 3 - HA GLU 81 - HD2 PRO 358 lone 2 89 - 2 - HA GLU 81 - HD2 PRO 58 lone 2 89 - 2 - HA2 GLY 94 - HD2 PRO 358 lone 1 63 - 2 - HA2 GLY 94 - HD2 PRO 58 lone 1 63 - 2 - QA GLY 128 - HD2 PRO 358 lone 1 78 - 1 - QA GLY 128 - HD2 PRO 58 lone 1 78 - 1 - HA LYS 80 - HD2 PRO 358 lone 1 68 - 1 - HA LYS 80 - HD2 PRO 58 lone 1 68 - 1 - Peak 2147 from c13no.peaks (4.22, 4.09, 50.28 ppm; 3.69 A): 2 out of 14 assignments used, quality = 0.93: HA3 GLY 57 + HD2 PRO 58 OK 89 90 - 98 - 3.7=98, ~821=3, 2129/5.6=2, ~825=1 HA3 GLY 57 + HD2 PRO 358 OK 38 90 - 42 - 1.8/2148=8, 3.7/2150=6, 950/3.7=5, ~2151=5...(15) HA GLU 53 - HD2 PRO 358 OK 21 98 - 22 - 3.0/799=4, 3.3/2084=3, ~2167=2, 5.0/91=2...(10) HA GLU 60 - HD2 PRO 358 OK 21 100 - 21 - 6.3/832=2, 135/3.0=2, 831/5.6=2, ~859=2...(10) HA GLU 53 - HD2 PRO 58 OK 21 98 - 22 - 3.0/799=3, 3.3/2084=3, ~2167=2, 5.0/91=2...(10) HA GLU 60 - HD2 PRO 58 OK 16 100 - 17 - 135/3.0=3, 831/5.6=2, ~859=2, 820/4.8=1...(7) HA THR 56 - HD2 PRO 58 OK 15 60 - 26 - 7.2=13, 111/7.5=2, 110/7.9=2, 2111/1.8=2...(7) HA GLU 67 - HD2 PRO 358 OK 13 96 - 13 - 3.6/2181=1, 3.0/214=1, 6.4/2145=1 HA GLU 67 - HD2 PRO 58 OK 12 96 - 13 - 3.6/2181=1, 3.0/214=1, 6.4/2145=1 HA THR 56 - HD2 PRO 358 OK 12 60 - 19 - 5.4/2148=3, 2122/4.8=2, 8.2/2149=2, 7.2/2150=2...(9) HA ALA 117 - HD2 PRO 358 OK 11 89 - 13 - 2.9/577=2, ~575=2, ~1290=2, 6.3/2181=1...(6) HA ALA 117 - HD2 PRO 58 OK 11 89 - 12 - 2.9/577=2, ~575=2, ~1290=1, 6.3/2181=1...(6) HA2 GLY 39 - HD2 PRO 358 lone 7 95 - 7 - HA2 GLY 39 - HD2 PRO 58 lone 7 95 - 7 - Peak 2148 from c13no.peaks (4.43, 4.09, 50.28 ppm; 3.81 A): 2 out of 12 assignments used, quality = 1.00: HA2 GLY 57 + HD2 PRO 58 OK 99 99 - 100 - 3.7=100 HA2 GLY 57 + HD2 PRO 358 OK 45 99 - 46 - 2151/1.8=8, 3.7/2150=7, 950/3.7=6, 4.8/2149=5...(15) HA PRO 126 - HD2 PRO 358 OK 14 99 - 14 - 2151/1.8=3, 4.8/2149=1, 1059/3.0=1 HA PRO 126 - HD2 PRO 58 OK 14 99 - 14 - 2151/1.8=3, 4.8/2149=1, 1059/3.0=1 HA VAL 77 - HD2 PRO 358 lone 9 100 - 8 - 2151/1.8=1, 263/2.3=1 HA VAL 77 - HD2 PRO 58 lone 8 100 - 8 - 2151/1.8=1, 263/2.3=1 HA PHE 47 - HD2 PRO 358 lone 3 100 - 3 - HA PHE 47 - HD2 PRO 58 lone 3 100 - 3 - HA SER 79 - HD2 PRO 358 lone 3 90 - 3 - HA SER 79 - HD2 PRO 58 lone 3 90 - 3 - HB2 SER 79 - HD2 PRO 358 lone 2 90 - 2 - HB2 SER 79 - HD2 PRO 58 lone 2 90 - 2 - Peak 2149 from c13no.peaks (4.61, 4.09, 50.28 ppm; 4.72 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 58 + HD2 PRO 58 OK 100 100 - 100 - 3.6=100 HA PRO 58 + HD2 PRO 358 OK 87 100 - 87 - 2152/1.8=14, 123/3.0=13, 119/3.0=13, 2159/2.3=13...(29) HA GLU 125 - HD2 PRO 358 OK 26 87 - 29 - 2152/1.8=4, 2159/2.3=4, 123/3.0=4, 119/3.0=4...(10) HA GLU 125 - HD2 PRO 58 OK 25 87 - 29 - 2152/1.8=4, 2159/2.3=4, 123/3.0=4, 119/3.0=3...(10) HA ARG 78 - HD2 PRO 358 poor 9 71 - 13 - 986/2.3=1, 2152/1.8=1, 119/3.0=1, ~1024=1...(6) HA ARG 78 - HD2 PRO 58 poor 9 71 - 12 - 986/2.3=1, 2152/1.8=1, 119/3.0=1, ~1024=1 Peak 2150 from c13no.peaks (4.10, 3.81, 50.28 ppm; 3.02 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 58 + HD3 PRO 58 OK 100 100 - 100 - 1.8=100 HD2 PRO 58 + HD3 PRO 358 OK 64 100 - 64 - 2146=7, 996/2.3=6, ~996=4, 3.6/2152=4...(37) HA TYR 52 - HD3 PRO 358 OK 23 100 - 23 - 3.7/2161=5, 5.7/2160=3, ~795=2, ~91=2...(11) HA TYR 52 - HD3 PRO 58 OK 23 100 - 23 - 3.7/2161=5, 5.7/2160=3, ~795=2, ~91=2...(11) HA GLU 114 - HD3 PRO 358 OK 18 98 - 18 - 504/3.0=2, 502/2.3=2, ~509=1, 2142/3.0=1 HA GLU 114 - HD3 PRO 58 OK 18 98 - 18 - 504/3.0=2, 502/2.3=2, ~509=1, 2142/3.0=1 HA ALA 63 - HD3 PRO 358 lone 6 100 - 6 - HA ALA 63 - HD3 PRO 58 lone 6 100 - 6 - HA GLU 85 - HD3 PRO 358 lone 5 76 - 7 - HA GLU 85 - HD3 PRO 58 lone 5 76 - 7 - HA LEU 68 - HD3 PRO 358 lone 5 60 - 8 - 3.9/2156=2 HA LEU 68 - HD3 PRO 58 lone 5 60 - 8 - 3.9/2156=1 HA GLN 64 - HD3 PRO 358 lone 4 73 - 5 - HA GLN 64 - HD3 PRO 58 lone 4 73 - 5 - Peak 2151 from c13no.peaks (4.43, 3.81, 50.28 ppm; 3.86 A): 1 out of 12 assignments used, quality = 0.99: HA2 GLY 57 + HD3 PRO 58 OK 99 99 - 100 - 3.7=100 HA2 GLY 57 - HD3 PRO 358 OK 44 99 - 44 - 2148/1.8=8, 3.7/2150=7, 950/3.7=6, 4.8/2152=5...(14) HA PRO 126 - HD3 PRO 358 OK 17 99 - 17 - 2148/1.8=3, 582=3, 3.5/1066=2, 4.8/2152=2...(7) HA PRO 126 - HD3 PRO 58 OK 16 99 - 17 - 2148/1.8=3, 582=2, 3.5/1066=2, 4.8/2152=2...(6) HA VAL 77 - HD3 PRO 358 lone 8 100 - 8 - 2148/1.8=2, 263/2.3=1 HA VAL 77 - HD3 PRO 58 lone 8 100 - 8 - 2148/1.8=2, 263/2.3=1 HA PHE 47 - HD3 PRO 358 lone 4 100 - 4 - HA PHE 47 - HD3 PRO 58 lone 4 100 - 4 - HA SER 79 - HD3 PRO 358 lone 3 90 - 3 - HA SER 79 - HD3 PRO 58 lone 3 90 - 3 - HB2 SER 79 - HD3 PRO 358 lone 2 90 - 2 - HB2 SER 79 - HD3 PRO 58 lone 2 90 - 2 - Peak 2152 from c13no.peaks (4.61, 3.81, 50.28 ppm; 4.51 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 58 + HD3 PRO 58 OK 100 100 - 100 - 3.6=100 HA PRO 58 + HD3 PRO 358 OK 85 100 - 85 - 2149/1.8=12, 123/3.0=12, 119/3.0=12, 2159/2.3=12...(30) HA GLU 125 - HD3 PRO 358 OK 25 87 - 28 - 2149/1.8=4, 2159/2.3=4, 123/3.0=4, 119/3.0=3...(9) HA GLU 125 - HD3 PRO 58 OK 24 87 - 28 - 2149/1.8=4, 2159/2.3=4, 123/3.0=3, 119/3.0=3...(9) HA ARG 78 - HD3 PRO 358 poor 8 71 - 11 - 986/2.3=1, 2149/1.8=1, 119/3.0=1, ~1024=1 HA ARG 78 - HD3 PRO 58 poor 8 71 - 11 - 986/2.3=1, 2149/1.8=1, 119/3.0=1, ~1024=1 Peak 2153 from c13no.peaks (2.09, 3.81, 50.28 ppm; 3.56 A): 2 out of 28 assignments used, quality = 0.99: HB3 PRO 58 + HD3 PRO 58 OK 96 96 - 100 - 3.0=100 HB3 PRO 58 + HD3 PRO 358 OK 78 96 - 82 - 2.3/2152=7, 3.0/2150=7, 123/3.6=7, 124/3.0=7...(44) QB GLN 59 - HD3 PRO 358 OK 29 76 - 39 - 5.2/2152=4, 3.3/834=3, ~836=3, ~832=3...(22) QB GLN 59 - HD3 PRO 58 OK 26 76 - 35 - 6.9=14, ~836=4, 3.3/834=3, ~832=3...(11) HG3 PRO 97 - HD3 PRO 358 OK 23 95 - 24 - 1.8/3407=2, 2.3/1108=2, ~3408=1, 2143/1.8=1...(9) HG3 PRO 97 - HD3 PRO 58 OK 22 95 - 24 - 1.8/3407=2, 2.3/1108=2, ~3408=1, 2143/1.8=1...(8) QB GLU 114 - HD3 PRO 358 OK 21 65 - 32 - 509/1.8=3, 2.5/2150=2, ~1444=2, 512/3.0=2...(16) QB GLU 114 - HD3 PRO 58 OK 21 65 - 32 - 509/1.8=3, 2.5/2150=2, ~1444=2, 510/2.3=2...(16) HG3 PRO 98 - HD3 PRO 358 OK 19 92 - 21 - 2.3/2155=2, ~996=2, ~2144=1, 2143/1.8=1 HG3 PRO 98 - HD3 PRO 58 OK 19 92 - 21 - 2.3/2155=2, ~996=2, ~2144=1, 2143/1.8=1 QG PRO 126 - HD3 PRO 358 OK 14 85 - 16 - 1066=2, 3.5/2151=2, 5.2/2152=1, 2143/1.8=1 HB2 PRO 112 - HD3 PRO 358 OK 14 97 - 14 - QG PRO 126 - HD3 PRO 58 OK 13 85 - 16 - 1066=2, 3.5/2151=2, 5.2/2152=1 HB2 PRO 112 - HD3 PRO 58 OK 13 97 - 14 - HB2 GLU 125 - HD3 PRO 358 poor 9 63 - 15 - 3.0/2152=2, ~2149=1, ~2159=1, 3.8/606=1 HB2 GLU 125 - HD3 PRO 58 poor 9 63 - 15 - 3.0/2152=2, ~2149=1, ~2159=1 QB GLN 105 - HD3 PRO 358 lone 9 99 - 9 - 463/3.0=1 QB GLN 105 - HD3 PRO 58 lone 8 99 - 8 - 463/3.0=1 HG3 PRO 40 - HD3 PRO 358 poor 8 73 - 10 - HG3 PRO 40 - HD3 PRO 58 lone 7 73 - 10 - HB3 PRO 38 - HD3 PRO 358 lone 6 99 - 6 - HB3 PRO 38 - HD3 PRO 58 lone 6 99 - 6 - HB2 GLN 101 - HD3 PRO 358 lone 4 57 - 6 - HB2 GLN 101 - HD3 PRO 58 lone 4 57 - 6 - QB PRO 75 - HD3 PRO 358 lone 2 100 - 2 - QB PRO 75 - HD3 PRO 58 lone 2 100 - 2 - HG2 PRO 109 - HD3 PRO 358 lone 1 85 - 2 - HG2 PRO 109 - HD3 PRO 58 lone 1 85 - 2 - Peak 2154 from c13no.peaks (2.26, 3.81, 50.28 ppm; 3.48 A): 2 out of 24 assignments used, quality = 1.00: HG2 PRO 58 + HD3 PRO 58 OK 100 100 - 100 - 2.3=100 HG2 PRO 58 + HD3 PRO 358 OK 73 100 - 73 - 2.3/2150=8, ~996=6, 2157=6, 2158/1.8=6...(35) HB VAL 119 - HD3 PRO 358 OK 36 99 - 36 - 2.1/2156=6, ~2139=5, ~2133=4, ~2145=4...(12) HB VAL 119 - HD3 PRO 58 OK 35 99 - 36 - 2.1/2156=6, ~2139=5, ~2133=4, ~2145=4...(12) HG3 GLU 114 - HD3 PRO 358 OK 25 99 - 25 - ~1444=3, 1446/1.8=2, 2188=2, 3877/3.0=2...(13) HG3 GLU 114 - HD3 PRO 58 OK 24 99 - 25 - ~1444=3, 1446/1.8=2, 2188=2, 3877/3.0=2...(13) QG GLU 54 - HD3 PRO 58 OK 23 100 - 24 - 2.1/102=3, 2188=2, 8.2/2161=2, 1446/1.8=2...(10) QG GLU 54 - HD3 PRO 358 OK 23 100 - 23 - 2.1/102=3, 2188=2, 1446/1.8=2, 8.2/2161=2...(10) HG2 PRO 97 - HD3 PRO 358 OK 19 83 - 23 - 3407=2, 1.8/2153=2, 3408/1.8=2, 2.3/1108=2...(8) HG2 PRO 97 - HD3 PRO 58 OK 19 83 - 23 - 3407=2, 1.8/2153=2, 2.3/1108=2, 3408/1.8=2...(8) HG2 PRO 40 - HD3 PRO 358 OK 11 100 - 11 - HG2 PRO 40 - HD3 PRO 58 OK 11 100 - 11 - HG3 GLU 67 - HD3 PRO 358 lone 9 97 - 10 - 2453/1.8=1 HG3 GLU 67 - HD3 PRO 58 lone 9 97 - 9 - 2453/1.8=1 HB2 GLN 64 - HD3 PRO 358 lone 6 85 - 7 - HG3 GLU 85 - HD3 PRO 358 lone 6 100 - 6 - HB2 GLN 64 - HD3 PRO 58 lone 6 85 - 7 - HG3 GLU 85 - HD3 PRO 58 lone 6 100 - 6 - HB2 PRO 38 - HD3 PRO 358 lone 6 100 - 6 - HB2 PRO 38 - HD3 PRO 58 lone 6 100 - 6 - HB2 LEU 89 - HD3 PRO 358 lone 6 100 - 6 - HB2 LEU 89 - HD3 PRO 58 lone 5 100 - 5 - HG3 GLU 76 - HD3 PRO 358 lone 3 83 - 3 - HG3 GLU 76 - HD3 PRO 58 lone 3 83 - 3 - Peak 2155 from c13no.peaks (2.40, 3.81, 50.28 ppm; 4.27 A): 2 out of 20 assignments used, quality = 1.00: HB2 PRO 58 + HD3 PRO 58 OK 100 100 - 100 - 3.0=100 HB2 PRO 58 + HD3 PRO 358 OK 91 100 - 92 - 2.3/2152=11, 119/3.6=10, 3.0/2150=9, 124/3.0=9...(47) HB2 PRO 98 - HD3 PRO 358 OK 34 100 - 34 - ~2137=4, 2144/1.8=2, 124/3.0=2, ~996=2...(12) HG2 GLU 114 - HD3 PRO 358 OK 34 99 - 35 - 1444/1.8=5, ~509=3, 3878/2.3=3, 1.8/2154=2...(18) HB2 PRO 98 - HD3 PRO 58 OK 34 100 - 34 - ~2137=4, 2144/1.8=2, 124/3.0=2, ~996=2...(12) HG2 GLU 114 - HD3 PRO 58 OK 33 99 - 34 - 1444/1.8=5, ~509=3, 3878/2.3=3, 1.8/2154=2...(17) HG2 GLU 60 - HD3 PRO 358 OK 22 99 - 23 - 2231/7.5=3, 4.8/859=2, 2104/8.1=2, 2227/3.7=2...(10) HG2 GLU 60 - HD3 PRO 58 OK 22 99 - 22 - 2231/7.5=3, 2245/8.4=3, 2104/7.9=2, 116/3.6=2...(9) QG GLN 105 - HD3 PRO 358 OK 13 100 - 13 - 124/3.0=1 QG GLN 105 - HD3 PRO 58 OK 13 100 - 13 - 124/3.0=1 HG2 GLU 67 - HD3 PRO 358 OK 12 73 - 16 - ~2453=1, 2144/1.8=1, 7.7/2156=1 HG2 GLU 67 - HD3 PRO 58 OK 11 73 - 15 - ~2453=1, 2144/1.8=1 HG2 GLU 85 - HD3 PRO 358 lone 9 99 - 9 - 1390/1.8=1, ~331=1 HG2 GLU 85 - HD3 PRO 58 lone 9 99 - 9 - 1390/1.8=1, ~331=1 HG2 GLN 101 - HD3 PRO 358 poor 8 73 - 11 - 3.4/2163=1 HG2 GLN 101 - HD3 PRO 58 poor 8 73 - 11 - 3.4/2163=1 HG2 GLU 76 - HD3 PRO 358 lone 6 97 - 6 - HG2 GLU 76 - HD3 PRO 58 lone 6 97 - 6 - HG2 GLU 81 - HD3 PRO 358 lone 2 85 - 2 - HG2 GLU 81 - HD3 PRO 58 lone 2 85 - 2 - Peak 2156 from c13no.peaks (0.97, 3.81, 50.28 ppm; 4.18 A): 8 out of 10 assignments used, quality = 0.93: QG2 VAL 119 + HD3 PRO 358 OK 55 99 - 56 - 2140/3.0=9, 2131/3.0=8, 2145/1.8=8, 1758=8...(16) QG2 VAL 119 + HD3 PRO 58 OK 54 99 - 55 - 2140/3.0=8, 2131/3.0=8, 2145/1.8=8, 1758=8...(16) QD2 LEU 68 + HD3 PRO 358 OK 27 99 - 27 - 2145/1.8=4, 2140/3.0=4, 2131/3.0=3, 2487/3.7=2...(10) QD2 LEU 68 + HD3 PRO 58 OK 26 99 - 26 - 2145/1.8=4, 2140/3.0=3, 2131/3.0=3, 2487/3.7=2...(9) ?HB3 LEU 73 + HD3 PRO 358 OK 14 100 - 14 - 2140/3.0=3, 2131/3.0=3, 2145/1.8=3, 841/5.6=2 ?HB3 LEU 73 + HD3 PRO 58 OK 13 100 - 13 - 2140/3.0=3, 2131/3.0=3, 2145/1.8=3, 841/5.6=2 HG LEU 65 + HD3 PRO 358 OK 11 100 - 11 - 2145/1.8=2, 2131/3.0=1, 2140/3.0=1, 841/5.6=1 HG LEU 65 + HD3 PRO 58 OK 11 100 - 11 - 2145/1.8=2, 2131/3.0=1, 2140/3.0=1 QD2 LEU 87 - HD3 PRO 358 lone 3 71 - 4 - QD2 LEU 87 - HD3 PRO 58 lone 3 71 - 4 - Peak 2157 from c13no.peaks (3.82, 2.26, 27.95 ppm; 3.20 A): 3 out of 64 assignments used, quality = 1.00: HD3 PRO 58 + HG2 PRO 58 OK 100 100 - 100 - 2.3=100 HD3 PRO 58 + HG2 PRO 358 OK 67 100 - 67 - 2150/2.3=7, 2154=6, ~996=5, 1.8/2158=5...(33) HD2 PRO 40 + HG2 PRO 40 OK 58 58 - 100 - 2.3=100 HD2 PRO 40 - HG2 PRO 340 OK 41 58 - 70 - 1.8/1542=10, ~1544=8, 2.3/1539=7, 1549/2.3=7...(28) HA GLU 54 - HG2 PRO 58 OK 23 92 - 26 - 101=4, ~2167=3, 3.0/2177=2, 2.5/104=2...(9) HA GLU 54 - HG2 PRO 358 OK 23 92 - 26 - 101=4, ~2167=2, 3.0/2177=2, 2.5/104=2...(9) HD2 PRO 97 - HG2 PRO 358 OK 18 100 - 18 - 2146/2.3=1, 983/1.8=1, 2141/2.3=1, 2134/2.3=1 HD2 PRO 97 - HG2 PRO 58 OK 18 100 - 18 - 2146/2.3=1, 983/1.8=1, 2141/2.3=1, 1.8/3380=1 HD3 PRO 98 - HG2 PRO 358 OK 14 85 - 16 - 4083/3.8=1, 2146/2.3=1, ~996=1 HD3 PRO 98 - HG2 PRO 58 OK 13 85 - 16 - 4083/3.8=1, 2146/2.3=1 HD2 PRO 126 - HG2 PRO 358 OK 11 99 - 11 - 3.8/2159=1, 4083/3.8=1 HD2 PRO 126 - HG2 PRO 58 OK 11 99 - 11 - 3.8/2159=1, 4083/3.8=1 HD3 PRO 112 - HG2 PRO 358 poor 10 97 - 10 - 3759/2.3=1, ~2137=1 HD3 PRO 112 - HG2 PRO 58 lone 10 97 - 10 - 3759/2.3=1, ~2137=1 HD3 PRO 58 - HG2 PRO 340 lone 9 99 - 9 - HD3 PRO 58 - HG2 PRO 40 lone 9 99 - 9 - HD3 PRO 98 - HG2 PRO 340 lone 8 83 - 9 - 1549/2.3=1 HD3 PRO 98 - HG2 PRO 40 lone 7 83 - 9 - 1549/2.3=1 HA GLU 113 - HG2 PRO 358 lone 6 87 - 7 - HD2 PRO 40 - HG2 PRO 358 poor 6 60 - 10 - 1.8/1542=2 HA GLU 113 - HG2 PRO 58 lone 6 87 - 7 - HD2 PRO 97 - HG2 PRO 340 lone 6 99 - 6 - HD2 PRO 40 - HG2 PRO 58 lone 6 60 - 10 - 1.8/1542=2 HD2 PRO 97 - HG2 PRO 40 lone 6 99 - 6 - HA GLU 54 - HG2 PRO 340 lone 6 90 - 6 - 101=1 HA GLU 54 - HG2 PRO 40 lone 6 90 - 6 - 101=1 HA ARG 66 - HG2 PRO 358 lone 4 90 - 5 - HA ARG 66 - HG2 PRO 58 lone 4 90 - 5 - HA VAL 104 - HG2 PRO 358 lone 4 85 - 5 - HA VAL 104 - HG2 PRO 58 lone 4 85 - 5 - HA3 GLY 110 - HG2 PRO 358 lone 3 100 - 3 - HA3 GLY 110 - HG2 PRO 58 lone 3 100 - 3 - HA ARG 48 - HG2 PRO 358 lone 3 87 - 3 - 2001/5.0=1 HA ARG 48 - HG2 PRO 58 lone 3 87 - 3 - 2001/5.0=1 HA VAL 104 - HG2 PRO 340 lone 2 83 - 3 - HA VAL 104 - HG2 PRO 40 lone 2 83 - 2 - HA GLU 81 - HG2 PRO 358 lone 2 89 - 2 - HA GLU 81 - HG2 PRO 58 lone 2 89 - 2 - HD2 PRO 126 - HG2 PRO 340 lone 2 98 - 2 - HD2 PRO 126 - HG2 PRO 40 lone 2 98 - 2 - HA3 GLY 110 - HG2 PRO 40 lone 1 99 - 1 - HA3 GLY 110 - HG2 PRO 340 lone 1 99 - 1 - HD3 PRO 112 - HG2 PRO 340 lone 1 96 - 1 - HA2 GLY 94 - HG2 PRO 358 lone 1 63 - 2 - HD3 PRO 112 - HG2 PRO 40 lone 1 96 - 1 - HA2 GLY 94 - HG2 PRO 58 lone 1 63 - 1 - HA ARG 48 - HG2 PRO 340 lone 1 85 - 1 - HA ARG 48 - HG2 PRO 40 lone 1 85 - 1 - HA GLU 113 - HG2 PRO 340 lone 1 85 - 1 - HA GLU 113 - HG2 PRO 40 lone 1 85 - 1 - HA ARG 66 - HG2 PRO 340 lone 1 89 - 1 - QA GLY 128 - HG2 PRO 358 lone 1 78 - 1 - HA ARG 66 - HG2 PRO 40 lone 1 89 - 1 - QA GLY 128 - HG2 PRO 58 lone 1 78 - 1 - HA GLU 81 - HG2 PRO 340 lone 1 87 - 1 - HA GLU 81 - HG2 PRO 40 lone 1 87 - 1 - HA LYS 80 - HG2 PRO 358 lone 1 68 - 1 - HA LYS 80 - HG2 PRO 58 lone 1 68 - 1 - QA GLY 128 - HG2 PRO 340 lone 0 76 - 0 - QA GLY 128 - HG2 PRO 40 lone 0 76 - 0 - HA2 GLY 94 - HG2 PRO 340 lone 0 61 - 0 - HA2 GLY 94 - HG2 PRO 40 lone 0 61 - 0 - HA LYS 80 - HG2 PRO 340 lone 0 66 - 0 - HA LYS 80 - HG2 PRO 40 lone 0 66 - 0 - Peak 2158 from c13no.peaks (4.10, 2.26, 27.95 ppm; 3.63 A): 2 out of 28 assignments used, quality = 1.00: HD2 PRO 58 + HG2 PRO 58 OK 100 100 - 100 - 2.3=100 HD2 PRO 58 + HG2 PRO 358 OK 77 100 - 77 - 996/1.8=11, 2150/2.3=9, 995=7, 3.6/2159=6...(35) HA TYR 52 - HG2 PRO 358 OK 32 100 - 32 - ~795=4, 5.7/2179=4, 2150/2.3=3, 2142/2.3=2...(15) HA TYR 52 - HG2 PRO 58 OK 31 100 - 32 - ~795=4, 5.7/2179=4, 2150/2.3=3, 2142/2.3=2...(15) HA GLU 114 - HG2 PRO 358 OK 29 98 - 30 - 504/2.3=3, 2.5/510=3, 502=3, 2150/2.3=2...(14) HA GLU 114 - HG2 PRO 58 OK 29 98 - 29 - 504/2.3=3, 2.5/510=3, 502=3, 2150/2.3=2...(14) HD2 PRO 58 - HG2 PRO 340 OK 12 99 - 12 - 995=1 HD2 PRO 58 - HG2 PRO 40 OK 12 99 - 12 - 995=1 HA ALA 63 - HG2 PRO 358 lone 9 100 - 9 - 832/5.0=1, 8.3/1565=1 HA GLU 85 - HG2 PRO 358 poor 9 76 - 11 - 325=2, 326/2.3=1, ~1083=1, 984/1.8=1 HA ALA 63 - HG2 PRO 58 lone 8 100 - 9 - 832/5.0=1 HA GLU 85 - HG2 PRO 58 poor 8 76 - 11 - 325=2, 326/2.3=1, ~1083=1 HA GLN 64 - HG2 PRO 340 lone 7 71 - 10 - 5.8/1565=3 HA GLN 64 - HG2 PRO 358 lone 7 73 - 9 - 5.8/1565=2 HA LEU 68 - HG2 PRO 358 poor 7 60 - 11 - HA GLN 64 - HG2 PRO 40 lone 7 71 - 9 - 5.8/1565=2 HA GLN 64 - HG2 PRO 58 lone 7 73 - 9 - 5.8/1565=2 HA LEU 68 - HG2 PRO 58 poor 6 60 - 11 - HA TYR 52 - HG2 PRO 340 lone 6 99 - 6 - HA TYR 52 - HG2 PRO 40 lone 6 99 - 6 - HA ALA 63 - HG2 PRO 340 lone 4 99 - 4 - 8.3/1565=1 HA ALA 63 - HG2 PRO 40 lone 4 99 - 4 - 8.3/1565=1 HA GLU 114 - HG2 PRO 340 lone 4 97 - 4 - HA GLU 114 - HG2 PRO 40 lone 4 97 - 4 - HA LEU 68 - HG2 PRO 340 lone 3 58 - 5 - HA LEU 68 - HG2 PRO 40 lone 3 58 - 5 - HA GLU 85 - HG2 PRO 340 lone 2 74 - 2 - HA GLU 85 - HG2 PRO 40 lone 2 74 - 2 - Peak 2159 from c13no.peaks (4.60, 2.26, 27.95 ppm; 4.31 A): 2 out of 8 assignments used, quality = 1.00: HA PRO 58 + HG2 PRO 58 OK 99 99 - 100 - 3.8=100 HA PRO 58 + HG2 PRO 358 OK 78 99 - 79 - 123/2.3=13, 119/2.3=12, 2152/2.3=11, 986/1.8=11...(23) HA GLU 125 - HG2 PRO 358 OK 23 95 - 24 - 123/2.3=4, 119/2.3=3, 2152/2.3=3, 2149/2.3=3...(7) HA GLU 125 - HG2 PRO 58 OK 23 95 - 24 - 123/2.3=3, 119/2.3=3, 2152/2.3=3, 2149/2.3=3...(7) HA PRO 58 - HG2 PRO 340 lone 7 97 - 7 - 2.3/126=1 HA PRO 58 - HG2 PRO 40 lone 7 97 - 7 - HA GLU 125 - HG2 PRO 340 lone 1 93 - 2 - HA GLU 125 - HG2 PRO 40 lone 1 93 - 2 - Peak 2160 from c13no.peaks (6.55, 3.81, 50.28 ppm; 5.17 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD3 PRO 358 OK 83 96 - 87 - 2.2/2161=21, 2180/1.8=19, 46/3.6=18, 2168/3.0=16...(29) QE TYR 52 + HD3 PRO 58 OK 83 96 - 87 - 2.2/2161=21, 2180/1.8=19, 46/3.6=18, 2168/3.0=16...(26) Peak 2161 from c13no.peaks (6.83, 3.81, 50.28 ppm; 4.74 A): 2 out of 2 assignments used, quality = 0.93: QD TYR 52 + HD3 PRO 358 OK 73 90 - 81 - 2.2/2160=16, 42/3.6=13, ~2180=12, ~2168=10...(27) QD TYR 52 + HD3 PRO 58 OK 73 90 - 81 - 2.2/2160=16, 42/3.6=13, ~2180=12, ~2168=10...(26) Peak 2162 from c13no.peaks (6.93, 3.81, 50.28 ppm; 5.10 A): 6 out of 6 assignments used, quality = 0.91: QD PHE 92 + HD3 PRO 358 OK 42 89 - 47 - ~2170=11, ~2175=11, ~156=6, 152/3.0=5...(11) QD PHE 92 + HD3 PRO 58 OK 42 89 - 47 - ~2170=11, ~2175=11, ~156=6, 152/3.0=5...(11) HE22 GLN 59 + HD3 PRO 358 OK 38 81 - 47 - ~846=6, 1.7/2163=6, 164/5.6=5, 866=5...(18) HE22 GLN 59 + HD3 PRO 58 OK 31 81 - 38 - 164/5.6=6, ~846=6, 1.7/2163=5, ~848=4...(13) H LEU 96 + HD3 PRO 358 OK 22 100 - 22 - 1183/3.0=2, 4.8/1108=2, 3.0/3341=2, 4.8/1751=2 H LEU 96 + HD3 PRO 58 OK 22 100 - 22 - 1183/3.0=2, 4.8/1108=2, 3.0/3341=2, 4.8/1751=2 Peak 2163 from c13no.peaks (7.63, 3.81, 50.28 ppm; 4.99 A): 4 out of 14 assignments used, quality = 1.00: H GLY 57 + HD3 PRO 58 OK 97 97 - 100 - 4.8=100 H GLY 57 + HD3 PRO 358 OK 67 97 - 69 - 2.9/2151=9, 158/3.7=9, 4.8/2150=8, 2128/3.7=7...(26) HE21 GLN 59 + HD3 PRO 358 OK 54 99 - 55 - 846/1.8=8, 1.7/2162=7, 848/3.0=5, 165/5.6=4...(21) HE21 GLN 59 + HD3 PRO 58 OK 49 99 - 50 - 846/1.8=7, 1.7/2162=6, 848/3.0=5, 165/5.6=5...(15) HE21 GLN 101 - HD3 PRO 358 OK 18 100 - 18 - 1195/8.3=3, 481/5.6=2, 1194/3.0=2, 1196/3.0=1 HE21 GLN 101 - HD3 PRO 58 OK 18 100 - 18 - 1195/8.5=3, 481/5.6=2, 1194/3.0=2, 1196/3.0=1 HE21 GLN 64 - HD3 PRO 358 OK 17 68 - 25 - ~1565=7, 919/7.5=3, 2122/7.0=2, ~923=2...(8) HE21 GLN 64 - HD3 PRO 58 OK 17 68 - 25 - ~1565=7, 919/7.5=3, 2118/7.9=2, ~923=2...(8) H ALA 95 - HD3 PRO 358 OK 11 96 - 11 - 4.6/2162=3, 2.9/1715=1 H ALA 95 - HD3 PRO 58 OK 11 96 - 11 - 4.6/2162=3 H LEU 122 - HD3 PRO 358 lone 7 85 - 8 - 8.8/2156=2 H LEU 122 - HD3 PRO 58 lone 7 85 - 8 - 8.8/2156=2 H PHE 47 - HD3 PRO 358 lone 5 73 - 6 - H PHE 47 - HD3 PRO 58 lone 4 73 - 6 - Peak 2164 from c13no.peaks (8.51, 3.81, 50.28 ppm; 4.87 A): 4 out of 12 assignments used, quality = 0.99: H GLN 59 + HD3 PRO 58 OK 75 89 - 85 - 5.6=66, 836/2.3=13, 832/1.8=9, 170/3.7=8...(14) H GLN 59 + HD3 PRO 358 OK 68 89 - 77 - 3.6/2152=11, 836/2.3=11, 169/3.6=10, 832/1.8=9...(27) H ALA 116 + HD3 PRO 358 OK 61 100 - 62 - 2.9/1623=8, ~2132=7, 2181/1.8=7, ~2138=6...(23) H ALA 116 + HD3 PRO 58 OK 61 100 - 61 - 2.9/1623=8, ~2132=7, 2181/1.8=7, ~2138=6...(23) H LEU 68 - HD3 PRO 358 OK 23 99 - 23 - 4.8/2156=3, 2181/1.8=3, 2176/3.0=2, 2178/2.3=1...(8) H LEU 68 - HD3 PRO 58 OK 23 99 - 23 - 4.8/2156=3, 2181/1.8=3, 2176/3.0=2, 2178/2.3=1...(8) H GLN 101 - HD3 PRO 358 OK 16 97 - 17 - 2176/3.0=1, 2172/3.0=1, 2181/1.8=1 H GLN 101 - HD3 PRO 58 OK 16 97 - 16 - 2176/3.0=1, 2172/3.0=1, 2181/1.8=1 H LEU 89 - HD3 PRO 358 OK 15 100 - 15 - 2181/1.8=2, 2176/3.0=1, 2178/2.3=1, 2172/3.0=1 H LEU 89 - HD3 PRO 58 OK 15 100 - 15 - 2181/1.8=2, 2176/3.0=1, 2178/2.3=1, 2172/3.0=1 H GLY 127 - HD3 PRO 358 OK 15 89 - 16 - 3.6/2151=3, 4.8/1066=2, 6.7/2152=2, 2181/1.8=1...(8) H GLY 127 - HD3 PRO 58 OK 14 89 - 16 - 3.6/2151=3, 4.8/1066=2, 6.7/2152=2, 2181/1.8=1...(7) Peak 2165 from c13no.peaks (6.91, 2.19, 27.95 ppm; 5.03 A): 5 out of 24 assignments used, quality = 0.97: HZ PHE 92 + HG3 PRO 358 OK 52 87 - 60 - 116/3.8=13, ~2170=13, 168/2.3=12, ~2175=12...(15) HZ PHE 92 + HG3 PRO 58 OK 52 87 - 60 - 116/3.8=13, ~2170=13, 168/2.3=12, ~2175=12...(13) QD PHE 92 + HG3 PRO 358 OK 50 99 - 51 - ~2170=13, ~2175=12, 2174/2.3=7, 2169/2.3=7...(11) QD PHE 92 + HG3 PRO 58 OK 50 99 - 50 - ~2170=13, ~2175=12, 2174/2.3=7, 2169/2.3=7...(11) HE22 GLN 59 + HG3 PRO 358 OK 47 100 - 47 - 164/5.0=6, ~846=6, 2174/2.3=5, 2169/2.3=5...(15) HE22 GLN 59 - HG3 PRO 58 OK 38 100 - 38 - 164/5.0=6, 2169/2.3=5, 2174/2.3=5, ~846=5...(10) QD PHE 92 - HG2 PRO 98 OK 12 65 - 19 - 3443/2.3=5, 3431/7.0=2, 3422/7.7=2, 152/1.8=2...(9) QD PHE 92 - HG2 PRO 398 OK 12 65 - 18 - 3443/2.3=5, 3431/7.0=2, 3422/7.7=2, 142/6.9=2...(8) HE22 GLN 107 - HG3 PRO 358 OK 10 97 - 10 - 512/7.3=2, 488/2.3=2, 2169/2.3=1, 2174/2.3=1 HE22 GLN 107 - HG3 PRO 58 lone 10 97 - 10 - 512/7.2=2, 488/2.3=2, 2169/2.3=1, 2174/2.3=1 H LEU 96 - HG3 PRO 358 poor 10 71 - 14 - 2162/2.3=2, 1183/2.3=2, 164/5.0=2, 2174/2.3=1...(6) H LEU 96 - HG3 PRO 58 poor 9 71 - 13 - 2162/2.3=2, 1183/2.3=2, 164/5.0=2, 2174/2.3=1...(6) H LEU 96 - HG2 PRO 398 poor 9 41 - 22 - 3443/2.3=5, 8.4/1096=3, 1184/5.4=3, 3431/7.0=3...(8) HE22 GLN 59 - HG2 PRO 98 poor 8 68 - 11 - 3443/2.3=3 HE22 GLN 59 - HG2 PRO 398 poor 7 68 - 10 - 3443/2.3=3 H PHE 50 - HG3 PRO 358 lone 6 92 - 7 - 7.7/795=3 H PHE 50 - HG3 PRO 58 lone 6 92 - 7 - 7.7/795=3 HE22 GLN 107 - HG2 PRO 98 lone 6 63 - 9 - 3443/2.3=3, 1241/7.2=1, 1243/2.3=1 H LEU 96 - HG2 PRO 98 poor 6 41 - 15 - 3431/7.0=2, 3443/2.3=2, 1184/5.4=2, 1673/8.6=2...(7) HE22 GLN 107 - HG2 PRO 398 lone 6 63 - 9 - 3443/2.3=3, 1241/6.9=2, 1243/2.3=1 HZ PHE 92 - HG2 PRO 398 poor 5 53 - 10 - 3443/2.3=3, ~156=1, 169/7.0=1, 170/7.0=1 HZ PHE 92 - HG2 PRO 98 poor 5 53 - 10 - 3443/2.3=3, ~156=1, 169/7.0=1, 170/7.0=1 H PHE 50 - HG2 PRO 98 lone 4 58 - 7 - 770/2.3=2, 3443/2.3=1 H PHE 50 - HG2 PRO 398 lone 4 58 - 7 - 770/2.3=2, 3443/2.3=2 Peak 2166 from c13no.peaks (8.50, 2.19, 27.95 ppm; 4.29 A): 4 out of 24 assignments used, quality = 0.97: H GLN 59 + HG3 PRO 58 OK 78 100 - 78 - 5.0=61, 836/1.8=15, 832/2.3=8, 834/2.3=6...(12) H GLN 59 + HG3 PRO 358 OK 58 100 - 59 - 836/1.8=12, 832/2.3=9, 169/3.8=8, 3.6/986=8...(19) H ALA 116 + HG3 PRO 358 OK 45 97 - 47 - ~2132=6, ~2138=6, 2178/1.8=5, 2176/2.3=5...(15) H ALA 116 + HG3 PRO 58 OK 45 97 - 47 - ~2132=6, ~2138=6, 2178/1.8=5, 2176/2.3=5...(15) H GLN 101 - HG2 PRO 98 OK 22 68 - 32 - 453/5.0=7, 3438/3.8=7, 1563/1.8=4, 1135/2.3=4...(12) H GLN 101 - HG2 PRO 398 OK 19 68 - 29 - 3438/3.8=8, 453/5.0=7, 1135/2.3=4, 1563/1.8=4...(7) H LEU 68 - HG3 PRO 358 OK 13 87 - 15 - 2181/2.3=2, 2176/2.3=2, 2164/2.3=2, 2178/1.8=1 H LEU 68 - HG3 PRO 58 OK 12 87 - 14 - 2181/2.3=2, 2164/2.3=2, 2176/2.3=2, 2178/1.8=1 H LEU 89 - HG3 PRO 358 OK 10 95 - 11 - 2176/2.3=1, 2178/1.8=1, 2172/2.3=1 H LEU 89 - HG3 PRO 58 poor 10 95 - 10 - 2176/2.3=1, 2178/1.8=1, 2172/2.3=1 H GLN 101 - HG3 PRO 358 lone 9 100 - 9 - 2172/2.3=1, 2176/2.3=1, 2164/2.3=1 H GLN 101 - HG3 PRO 58 lone 9 100 - 9 - 2172/2.3=1, 2176/2.3=1, 2164/2.3=1 H GLN 59 - HG2 PRO 98 poor 8 67 - 12 - 3438/3.8=2, 3.6/118=2, 5.6/996=1, 1563/1.8=1 H GLN 59 - HG2 PRO 398 poor 8 67 - 12 - 3438/3.8=2, 3.6/118=2, 5.6/996=1, 834/2.3=1 H GLY 127 - HG3 PRO 358 lone 7 100 - 7 - H GLY 127 - HG3 PRO 58 lone 7 100 - 7 - H ALA 116 - HG2 PRO 98 poor 7 62 - 10 - 1563/1.8=2, 3438/3.8=1 H ALA 116 - HG2 PRO 398 lone 6 62 - 10 - 1563/1.8=2, 3438/3.8=1 H LEU 89 - HG2 PRO 98 lone 5 60 - 9 - 453/5.0=2, 3438/3.8=2, 1563/1.8=1 H LEU 89 - HG2 PRO 398 lone 5 60 - 8 - 453/5.0=2, 3438/3.8=2, 1563/1.8=1 H LEU 68 - HG2 PRO 98 lone 3 53 - 5 - H LEU 68 - HG2 PRO 398 lone 2 53 - 5 - H GLY 127 - HG2 PRO 98 lone 2 67 - 3 - H GLY 127 - HG2 PRO 398 lone 1 67 - 2 - Peak 2167 from c13no.peaks (8.43, 2.19, 27.95 ppm; 4.60 A): 4 out of 12 assignments used, quality = 0.68: H GLU 54 + HG3 PRO 58 OK 30 99 - 30 - 2177/1.8=6, 711/2.3=4, 159/6.8=3, ~101=3...(15) H GLU 54 + HG3 PRO 358 OK 29 99 - 30 - 2177/1.8=6, 711/2.3=4, 159/6.8=3, ~101=3...(15) H GLU 53 + HG3 PRO 358 OK 20 89 - 23 - 4.6/795=5, 799/2.3=5, 2177/1.8=4, 159/6.8=3...(7) H GLU 53 + HG3 PRO 58 OK 20 89 - 23 - 4.6/795=5, 799/2.3=5, 2177/1.8=4, 159/6.8=3...(7) H GLU 54 - HG2 PRO 98 lone 5 67 - 7 - 711/2.3=1, 713/5.4=1 H GLU 54 - HG2 PRO 398 lone 5 67 - 7 - 711/2.3=1 H ARG 44 - HG3 PRO 358 lone 2 99 - 2 - H ARG 44 - HG3 PRO 58 lone 2 99 - 2 - H GLU 53 - HG2 PRO 398 lone 1 55 - 2 - H GLU 53 - HG2 PRO 98 lone 1 55 - 2 - H ARG 44 - HG2 PRO 398 lone 1 67 - 2 - H ARG 44 - HG2 PRO 98 lone 1 67 - 2 - Peak 2168 from c13no.peaks (6.55, 2.39, 33.13 ppm; 5.30 A): 2 out of 2 assignments used, quality = 0.98: QE TYR 52 + HB2 PRO 58 OK 86 97 - 88 - 46/2.3=20, 2173/1.8=19, 2160/3.0=18, 2180/3.0=17...(26) QE TYR 52 + HB2 PRO 358 OK 86 97 - 88 - 46/2.3=20, 2173/1.8=19, 2160/3.0=18, 2180/3.0=17...(26) Peak 2169 from c13no.peaks (6.90, 2.39, 33.13 ppm; 4.27 A): 4 out of 10 assignments used, quality = 0.97: HZ PHE 92 + HB2 PRO 358 OK 62 95 - 66 - 116/2.3=14, 2.2/2170=14, 168=14, ~2175=9...(18) HZ PHE 92 + HB2 PRO 58 OK 62 95 - 65 - 116/2.3=14, 2.2/2170=14, 168=13, ~2175=9...(17) QD PHE 92 + HB2 PRO 358 OK 52 95 - 55 - 2.2/2170=14, ~2175=9, ~110=9, 3.8/168=9...(15) QD PHE 92 + HB2 PRO 58 OK 52 95 - 55 - 2.2/2170=14, ~2175=9, ~110=9, 3.8/168=9...(15) HE22 GLN 59 - HB2 PRO 358 OK 41 98 - 42 - 164/3.8=5, 2174/1.8=5, ~848=4, ~846=3...(19) HE22 GLN 59 - HB2 PRO 58 OK 40 98 - 41 - 8.9=11, 164/4.1=5, 2174/1.8=5, ~848=4...(14) HE22 GLN 107 - HB2 PRO 58 lone 9 100 - 9 - 512/6.7=1, 488/3.0=1 HE22 GLN 107 - HB2 PRO 358 lone 9 100 - 9 - 512/6.8=1, 488/3.0=1 H PHE 50 - HB2 PRO 358 lone 4 97 - 4 - H PHE 50 - HB2 PRO 58 lone 4 97 - 4 - Peak 2170 from c13no.peaks (7.06, 2.39, 33.13 ppm; 4.87 A): 2 out of 4 assignments used, quality = 0.94: QE PHE 92 + HB2 PRO 358 OK 75 97 - 78 - 2175/1.8=17, 110/2.3=17, 2.2/168=14, ~116=12...(25) QE PHE 92 + HB2 PRO 58 OK 74 97 - 77 - 2175/1.8=17, 110/2.3=17, 2.2/168=14, ~116=12...(25) HD2 HIS 51 - HB2 PRO 58 lone 5 76 - 6 - 2175/1.8=1 HD2 HIS 51 - HB2 PRO 358 lone 5 76 - 6 - 2175/1.8=1 Peak 2171 from c13no.peaks (7.90, 2.39, 33.13 ppm; 5.29 A): 6 out of 8 assignments used, quality = 0.80: H VAL 119 + HB2 PRO 358 OK 41 100 - 41 - 4.0/2133=14, 4.0/2131=10, 4.0/122=4, 8.9/2132=3...(11) H VAL 119 + HB2 PRO 58 OK 41 100 - 41 - 4.0/2133=14, 4.0/2131=10, 4.0/122=4, 8.9/2132=3...(11) H GLN 91 + HB2 PRO 58 OK 15 85 - 17 - 8.6/2170=5, 6.5/2169=3, 1160/2133=1 H GLN 91 + HB2 PRO 358 OK 15 85 - 17 - 8.6/2170=5, 6.5/2169=3, 1160/2133=1 H GLU 85 + HB2 PRO 358 OK 12 65 - 18 - 3.0/326=2, 3.4/334=2, 1083/2.3=2, 1085=1...(7) H GLU 85 + HB2 PRO 58 OK 11 65 - 17 - 3.0/326=2, 3.4/334=2, 1083/2.3=2, 1085=1...(6) H ALA 42 - HB2 PRO 358 lone 2 73 - 2 - H ALA 42 - HB2 PRO 58 lone 2 73 - 2 - Peak 2172 from c13no.peaks (8.49, 2.39, 33.13 ppm; 4.89 A): 4 out of 12 assignments used, quality = 1.00: H GLN 59 + HB2 PRO 58 OK 100 100 - 100 - 4.1=100 H GLN 59 + HB2 PRO 358 OK 77 100 - 77 - 169/2.3=14, 3.6/119=12, 836/2.3=12, 832/3.0=9...(28) H ALA 116 + HB2 PRO 358 OK 67 93 - 72 - 2.9/2132=13, ~1625=10, ~2138=9, 3.0/2136=8...(26) H ALA 116 + HB2 PRO 58 OK 66 93 - 71 - 2.9/2132=13, ~1625=10, ~2138=9, 3.0/2136=8...(27) H GLN 101 - HB2 PRO 358 OK 20 100 - 20 - 2176/1.8=2, 6.7/2137=1, 2164/3.0=1, 2178/2.3=1 H GLN 101 - HB2 PRO 58 OK 20 100 - 20 - 2176/1.8=2, 6.7/2137=1, 2164/3.0=1, 1129/7.2=1 H LEU 68 - HB2 PRO 358 OK 19 81 - 24 - 4.8/2131=3, 2176/1.8=2, 2181/3.0=2, 2164/3.0=2...(9) H LEU 68 - HB2 PRO 58 OK 19 81 - 23 - 4.8/2131=3, 2176/1.8=2, 2181/3.0=2, 2164/3.0=2...(9) H LEU 89 - HB2 PRO 358 OK 18 90 - 20 - 4.3/2133=2, 3.0/2136=2, 2176/1.8=2, 2178/2.3=1...(9) H LEU 89 - HB2 PRO 58 OK 18 90 - 20 - 4.3/2133=2, 2176/1.8=2, 3.0/2136=2, 1129/7.2=1...(9) H GLY 127 - HB2 PRO 358 OK 13 100 - 13 - 6.7/119=2, 2176/1.8=1, 4.8/121=1, 2164/3.0=1 H GLY 127 - HB2 PRO 58 OK 12 100 - 12 - 6.7/119=2, 2176/1.8=1, 4.8/121=1 Peak 2173 from c13no.peaks (6.56, 2.07, 33.13 ppm; 5.47 A): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + HB3 PRO 58 OK 80 92 - 88 - 2168/1.8=21, 46/2.3=19, 2160/3.0=19, 2180/3.0=18...(27) QE TYR 52 + HB3 PRO 358 OK 80 92 - 87 - 2168/1.8=21, 46/2.3=19, 2160/3.0=19, 2180/3.0=18...(27) Peak 2174 from c13no.peaks (6.91, 2.07, 33.13 ppm; 4.20 A): 4 out of 12 assignments used, quality = 0.96: HZ PHE 92 + HB3 PRO 358 OK 55 87 - 64 - 116/2.3=13, 2.2/2175=12, 168/1.8=11, ~2170=10...(18) HZ PHE 92 + HB3 PRO 58 OK 55 87 - 63 - 116/2.3=12, 2.2/2175=12, 168/1.8=11, ~2170=10...(16) QD PHE 92 + HB3 PRO 358 OK 54 99 - 55 - 2.2/2175=12, ~2170=10, ~110=9, 152=7...(13) QD PHE 92 + HB3 PRO 58 OK 54 99 - 55 - 2.2/2175=12, ~2170=10, ~110=9, 152=7...(13) HE22 GLN 59 - HB3 PRO 358 OK 43 100 - 43 - 164/3.8=5, 1.7/848=5, 2169/1.8=5, ~846=3...(20) HE22 GLN 59 - HB3 PRO 58 OK 40 100 - 40 - 8.9=10, 1.7/848=5, 164/4.1=5, 2169/1.8=4...(13) H LEU 96 - HB3 PRO 358 OK 11 71 - 15 - 164/3.8=1, 1183/1.8=1, 2162/3.0=1, 4.8/3379=1...(6) H LEU 96 - HB3 PRO 58 OK 10 71 - 15 - 1183/1.8=1, 164/4.1=1, 2162/3.0=1, 4.8/3379=1...(6) HE22 GLN 107 - HB3 PRO 58 lone 8 97 - 8 - 512/6.7=1, 488/3.0=1, 2169/1.8=1 HE22 GLN 107 - HB3 PRO 358 lone 8 97 - 8 - 512/6.8=1, 488/3.0=1, 2169/1.8=1 H PHE 50 - HB3 PRO 358 lone 3 92 - 3 - H PHE 50 - HB3 PRO 58 lone 3 92 - 3 - Peak 2175 from c13no.peaks (7.05, 2.07, 33.13 ppm; 5.07 A): 2 out of 4 assignments used, quality = 0.94: QE PHE 92 + HB3 PRO 358 OK 77 99 - 77 - 2170/1.8=20, 110/2.3=18, ~116=13, ~168=11...(21) QE PHE 92 + HB3 PRO 58 OK 76 99 - 76 - 2170/1.8=20, 110/2.3=18, ~116=13, ~168=11...(21) HD2 HIS 51 - HB3 PRO 358 lone 7 87 - 8 - 8.1/245=2, 2170/1.8=1, 8.1/2142=1 HD2 HIS 51 - HB3 PRO 58 lone 7 87 - 8 - 8.1/245=2, 2170/1.8=1, 8.1/2142=1 Peak 2176 from c13no.peaks (8.50, 2.07, 33.13 ppm; 4.32 A): 4 out of 12 assignments used, quality = 1.00: H GLN 59 + HB3 PRO 58 OK 96 96 - 100 - 4.1=100 H GLN 59 + HB3 PRO 358 OK 64 96 - 67 - 169/2.3=11, 836/2.3=11, 3.6/123=10, 832/3.0=7...(24) H ALA 116 + HB3 PRO 58 OK 58 100 - 58 - 2.9/2138=11, ~1625=8, ~2132=7, 2178/2.3=5...(21) H ALA 116 + HB3 PRO 358 OK 58 100 - 58 - 2.9/2138=11, ~1625=8, ~2132=7, 2178/2.3=5...(20) H LEU 68 - HB3 PRO 358 OK 18 97 - 18 - 4.8/2140=2, 2181/3.0=2, 2164/3.0=2, 2178/2.3=1...(6) H LEU 68 - HB3 PRO 58 OK 17 97 - 18 - 4.8/2140=2, 2181/3.0=2, 2164/3.0=1, 2178/2.3=1...(6) H LEU 89 - HB3 PRO 358 OK 15 99 - 15 - 4.3/2139=2, 2178/2.3=1, 2172/1.8=1, 1129/7.3=1 H LEU 89 - HB3 PRO 58 OK 15 99 - 15 - 4.3/2139=2, 2172/1.8=1, 2178/2.3=1, 1129/7.2=1 H GLN 101 - HB3 PRO 358 OK 14 100 - 14 - 2172/1.8=1, 2164/3.0=1 H GLN 101 - HB3 PRO 58 OK 14 100 - 14 - 2172/1.8=1, 2164/3.0=1 H GLY 127 - HB3 PRO 358 OK 11 96 - 11 - 3.6/1059=1, 6.7/123=1 H GLY 127 - HB3 PRO 58 OK 11 96 - 11 - 3.6/1059=1, 6.7/123=1 Peak 2177 from c13no.peaks (8.43, 2.27, 27.95 ppm; 4.57 A): 10 out of 16 assignments used, quality = 0.91: H GLU 54 + HG2 PRO 58 OK 36 96 - 37 - 2167/1.8=10, 3.0/101=4, 711/2.3=4, 1344=4...(16) H GLU 54 + HG2 PRO 358 OK 35 96 - 37 - 2167/1.8=10, 3.0/101=4, 8.2/2179=4, 711/2.3=4...(16) H GLU 53 + HG2 PRO 358 OK 25 79 - 32 - 2167/1.8=7, 6.6/2179=6, 799/2.3=4, 159/6.8=3...(11) H GLU 53 + HG2 PRO 58 OK 25 79 - 32 - 2167/1.8=7, 6.6/2179=6, 799/2.3=4, 159/6.8=3...(11) H ARG 44 + HG2 PRO 40 OK 20 100 - 21 - 128/6.0=4, 579/7.4=4, 703/2.2=3, 1344=2...(7) H ARG 44 + HG2 PRO 340 OK 18 100 - 18 - 128/6.4=3, 579/7.4=2, 703/2.2=2, 1344=2...(7) H GLU 54 + HG2 PRO 340 OK 13 97 - 13 - 160/6.4=1, 3.0/101=1, 1344=1, 579/7.4=1 H GLU 54 + HG2 PRO 40 OK 13 97 - 13 - 160/6.0=2, 1344=1, 3.0/101=1, 579/7.4=1 H ALA 55 + HG2 PRO 58 OK 10 64 - 16 - 3.6/101=4, 4.0/104=3, ~2113=2, 4.7/1344=2...(8) H ALA 55 + HG2 PRO 358 OK 10 64 - 16 - 3.6/101=4, 4.0/104=2, ~2117=2, ~2113=2...(7) H GLU 53 - HG2 PRO 340 lone 7 81 - 8 - H GLU 53 - HG2 PRO 40 lone 6 81 - 8 - H ALA 55 - HG2 PRO 340 lone 4 65 - 6 - 3.6/101=1 H ALA 55 - HG2 PRO 40 lone 4 65 - 6 - 3.6/101=1 H ARG 44 - HG2 PRO 358 lone 3 99 - 3 - H ARG 44 - HG2 PRO 58 lone 3 99 - 3 - Peak 2178 from c13no.peaks (8.50, 2.27, 27.95 ppm; 4.30 A): 4 out of 24 assignments used, quality = 0.98: H GLN 59 + HG2 PRO 58 OK 75 98 - 76 - 5.0=62, 832/2.3=8, 2166/1.8=8, 834/2.3=6...(11) H GLN 59 + HG2 PRO 358 OK 61 98 - 63 - 3.6/2159=9, 832/2.3=9, 169/3.8=8, 834/2.3=6...(21) H ALA 116 + HG2 PRO 358 OK 50 97 - 52 - ~2132=6, ~2138=6, 2176/2.3=5, 2.9/1621=5...(19) H ALA 116 + HG2 PRO 58 OK 50 97 - 52 - ~2132=6, ~2138=6, 2176/2.3=5, 2.9/1621=5...(20) H LEU 68 - HG2 PRO 358 OK 14 89 - 16 - 2181/2.3=2, 2164/2.3=2, 2176/2.3=2, 2166/1.8=1 H LEU 68 - HG2 PRO 58 OK 13 89 - 15 - 2181/2.3=2, 2164/2.3=2, 2176/2.3=2, 2166/1.8=1 H LEU 89 - HG2 PRO 358 OK 13 95 - 14 - 2176/2.3=1, 2172/2.3=1, 2164/2.3=1, 2166/1.8=1 H LEU 89 - HG2 PRO 58 OK 13 95 - 14 - 2176/2.3=1, 2172/2.3=1, 2164/2.3=1 H GLN 101 - HG2 PRO 358 lone 9 99 - 9 - 2172/2.3=1, 2176/2.3=1, 2164/2.3=1 H GLN 101 - HG2 PRO 58 lone 9 99 - 9 - 2172/2.3=1, 2176/2.3=1, 2164/2.3=1 H GLY 127 - HG2 PRO 358 lone 8 98 - 9 - 6.7/2159=1, 2164/2.3=1 H GLY 127 - HG2 PRO 58 lone 8 98 - 8 - 6.7/2159=1 H LEU 68 - HG2 PRO 340 lone 8 90 - 9 - 1563/1.8=2 H LEU 68 - HG2 PRO 40 lone 8 90 - 8 - 1563/1.8=2 H GLN 59 - HG2 PRO 340 lone 7 99 - 7 - 1563/1.8=1 H GLN 59 - HG2 PRO 40 lone 7 99 - 7 - 1563/1.8=1 H ALA 116 - HG2 PRO 340 lone 5 98 - 5 - 1563/1.8=1 H ALA 116 - HG2 PRO 40 lone 5 98 - 5 - 1563/1.8=1 H LEU 89 - HG2 PRO 340 lone 4 97 - 4 - H LEU 89 - HG2 PRO 40 lone 4 97 - 4 - H GLN 101 - HG2 PRO 340 lone 2 100 - 2 - H GLN 101 - HG2 PRO 40 lone 2 100 - 2 - H GLY 127 - HG2 PRO 40 lone 2 99 - 2 - H GLY 127 - HG2 PRO 340 lone 2 99 - 2 - Peak 2179 from c13no.peaks (6.55, 2.27, 27.95 ppm; 5.41 A): 2 out of 4 assignments used, quality = 0.97: QE TYR 52 + HG2 PRO 358 OK 82 96 - 86 - 2160/2.3=20, 2168/2.3=20, 2180/2.3=19, 2173/2.3=19...(24) QE TYR 52 + HG2 PRO 58 OK 82 96 - 85 - 2160/2.3=20, 2168/2.3=20, 2180/2.3=19, 2173/2.3=19...(23) QE TYR 52 - HG2 PRO 340 poor 10 97 - 10 - QE TYR 52 - HG2 PRO 40 lone 10 97 - 10 - Peak 2180 from c13no.peaks (6.56, 4.09, 50.28 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD2 PRO 358 OK 82 92 - 89 - 2160/1.8=22, 2168/3.0=18, 46/3.6=18, ~2161=17...(29) QE TYR 52 + HD2 PRO 58 OK 81 92 - 89 - 2160/1.8=22, 2168/3.0=18, 46/3.6=18, ~2161=17...(29) Peak 2181 from c13no.peaks (8.51, 4.09, 50.28 ppm; 4.62 A): 4 out of 14 assignments used, quality = 0.96: H GLN 59 + HD2 PRO 58 OK 59 78 - 76 - 5.6=56, 836/2.3=11, 170/3.7=7, 2164/1.8=7...(12) H GLN 59 + HD2 PRO 358 OK 56 78 - 71 - 3.6/2149=10, 836/2.3=9, 832=8, 169/3.6=8...(26) H ALA 116 + HD2 PRO 358 OK 54 99 - 54 - ~2132=6, ~2138=6, 2164/1.8=5, ~1623=5...(23) H ALA 116 + HD2 PRO 58 OK 54 99 - 54 - ~2132=6, ~2138=6, 2164/1.8=5, ~1623=5...(23) H LEU 68 - HD2 PRO 358 OK 24 100 - 24 - 4.8/2145=3, 2164/1.8=2, 962=2, 3.6/2147=2...(7) H LEU 68 - HD2 PRO 58 OK 24 100 - 24 - 4.8/2145=3, 2164/1.8=2, 962=2, 3.6/2147=2...(7) H LEU 89 - HD2 PRO 358 OK 13 100 - 13 - 2164/1.8=1, 2176/3.0=1, 2178/2.3=1 H LEU 89 - HD2 PRO 58 OK 13 100 - 12 - 2164/1.8=1, 2176/3.0=1, 2178/2.3=1 H GLN 101 - HD2 PRO 358 poor 10 92 - 11 - 2164/1.8=1, 2176/3.0=1 H GLN 101 - HD2 PRO 58 poor 10 92 - 10 - 2164/1.8=1, 2176/3.0=1 H GLY 127 - HD2 PRO 358 poor 9 78 - 12 - 3.6/2148=2, 6.7/2149=1, 2164/1.8=1 H GLY 127 - HD2 PRO 58 poor 9 78 - 12 - 3.6/2148=2, 6.7/2149=1, 2164/1.8=1 H SER 79 - HD2 PRO 358 lone 4 60 - 6 - 3.6/2149=1 H SER 79 - HD2 PRO 58 lone 4 60 - 6 - 3.6/2149=1 Peak 2182 from c13no.peaks (4.25, 3.83, 59.07 ppm; 4.57 A): 5 out of 12 assignments used, quality = 0.99: HA GLU 53 + HA GLU 54 OK 73 87 - 84 - 5.4=62, 721/3.0=14, 3905/3.6=8, 6.4/2184=7...(19) HA THR 56 + HA GLU 54 OK 66 100 - 66 - 8.6=15, 2106/4.8=12, 3.6/2185=10, 3.0/2186=9...(19) HA THR 56 + HA GLU 354 OK 65 100 - 65 - 3.6/2185=10, 2111=9, 2106/5.0=9, 3.0/2186=9...(26) HA ALA 55 + HA GLU 54 OK 52 63 - 83 - 5.3=62, 3.6/2186=9, ~808=8, 2.1/2113=8...(16) HA GLU 53 + HA GLU 354 OK 51 87 - 59 - 6.4/2184=7, 3905/3.6=6, 718/3.0=6, 3.6/2187=5...(25) HA ALA 55 - HA GLU 354 OK 39 63 - 62 - 3.6/2186=8, 2126/3.6=8, 3.0/600=7, 4.8/100=6...(24) HA ALA 117 - HA GLU 354 lone 10 97 - 10 - 2.9/575=1 HA ALA 117 - HA GLU 54 lone 9 97 - 9 - 2.9/575=1 HA GLU 60 - HA GLU 354 lone 6 63 - 10 - 3.0/859=2, 3.0/100=1 HA GLU 60 - HA GLU 54 lone 6 63 - 10 - 3.0/859=2, 3.0/100=1 HA2 GLY 110 - HA GLU 354 lone 2 60 - 3 - HA2 GLY 110 - HA GLU 54 lone 2 60 - 3 - Peak 2183 from c13no.peaks (6.54, 3.83, 59.07 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.85: QE TYR 52 + HA GLU 354 OK 62 100 - 62 - 2.2/2184=12, 2190/3.4=10, 2193/2.5=10, 49=7...(19) QE TYR 52 + HA GLU 54 OK 61 100 - 61 - 2.2/2184=12, 2190/3.3=10, 2193/2.5=10, 49=6...(16) Peak 2184 from c13no.peaks (6.82, 3.83, 59.07 ppm; 4.61 A): 2 out of 2 assignments used, quality = 0.96: QD TYR 52 + HA GLU 54 OK 82 100 - 82 - 2.2/2183=22, 7.9=20, 2191/3.3=12, ~2193=10...(23) QD TYR 52 + HA GLU 354 OK 80 100 - 80 - 2.2/2183=23, 2191/3.4=12, ~2193=11, ~2190=9...(30) Peak 2185 from c13no.peaks (7.62, 3.83, 59.07 ppm; 4.95 A): 2 out of 10 assignments used, quality = 0.89: H GLY 57 + HA GLU 354 OK 66 100 - 67 - 826/5.0=10, 159/3.0=9, 821=8, 4.6/2186=7...(25) H GLY 57 + HA GLU 54 OK 66 100 - 66 - 826/4.8=15, 159/3.0=9, 4.6/2186=8, 821=8...(21) H ALA 95 - HA GLU 54 lone 9 100 - 9 - 1114/7.7=4, ~716=1 H ALA 95 - HA GLU 354 lone 9 100 - 9 - 1114/7.6=4, ~716=1 HE21 GLN 59 - HA GLU 54 lone 8 100 - 8 - 847/7.7=1 HE21 GLN 59 - HA GLU 354 lone 8 100 - 8 - 847/7.6=1 HE21 GLN 101 - HA GLU 354 lone 2 100 - 2 - HE21 GLN 101 - HA GLU 54 lone 2 100 - 2 - H LEU 122 - HA GLU 54 lone 2 63 - 4 - 594/3.6=1 H LEU 122 - HA GLU 354 lone 2 63 - 4 - Peak 2186 from c13no.peaks (7.71, 3.83, 59.07 ppm; 4.93 A): 3 out of 6 assignments used, quality = 0.96: H THR 56 + HA GLU 54 OK 79 99 - 80 - 6.9=36, 154/3.6=20, 817/4.8=18, 4.6/2185=9...(16) H THR 56 + HA GLU 354 OK 73 99 - 74 - 154/3.6=15, 813=11, 817/5.0=10, 4.6/2185=9...(23) H HIS 51 + HA GLU 354 OK 33 90 - 37 - 6.5/2184=9, 8.6/2183=5, 153/3.6=4, 786/3.4=4...(13) H HIS 51 - HA GLU 54 OK 32 90 - 36 - 6.5/2184=9, 8.6/2183=5, 153/3.6=4, 786/3.3=4...(12) H ALA 63 - HA GLU 354 OK 13 85 - 16 - 153/3.6=2, 1707/5.0=2, 2125/5.4=2, 389/5.4=2...(6) H ALA 63 - HA GLU 54 OK 13 85 - 15 - 1707/4.8=2, 153/3.6=2, 2125/5.3=2, 389/5.4=2...(7) Peak 2187 from c13no.peaks (8.43, 3.83, 59.07 ppm; 3.87 A): 4 out of 8 assignments used, quality = 1.00: H GLU 54 + HA GLU 54 OK 98 98 - 100 - 3.0=100 H ALA 55 + HA GLU 54 OK 63 63 - 100 - 3.6=100 H GLU 54 + HA GLU 354 OK 57 98 - 58 - 3.2/100=7, 713/2.5=7, 711=6, 6.4/2184=5...(27) H GLU 53 + HA GLU 54 OK 51 83 - 61 - 6.0=26, 4.6/2184=8, 6.6/2183=5, 2194/2.5=5...(17) H GLU 53 - HA GLU 354 OK 40 83 - 49 - 4.6/2184=8, 6.6/2183=5, 5.5/100=4, 801/6.2=3...(23) H ALA 55 - HA GLU 354 OK 30 63 - 48 - 4.0/100=6, 600=5, 4.6/2186=4, 808/2.5=4...(20) H ARG 44 - HA GLU 354 lone 6 100 - 6 - ~1845=1 H ARG 44 - HA GLU 54 lone 6 100 - 5 - ~1845=1 Peak 2188 from c13no.peaks (3.83, 2.26, 37.01 ppm; 3.19 A): 2 out of 44 assignments used, quality = 0.94: HA GLU 54 + QG GLU 54 OK 89 100 - 89 - 3.3=86, 3.0/2192=5, 3.6/809=5, ~101=2...(10) HA GLU 54 + QG GLU 354 OK 43 100 - 44 - 101=8, 100/2.1=7, 2.5/104=5, 3.0/2192=3...(19) HA3 GLY 110 - HG3 GLU 414 OK 18 94 - 19 - 3.5/3863=5, 3.0/3866=3, ~1252=2, 5.3/3862=2...(7) HD3 PRO 58 - HG3 GLU 414 OK 18 89 - 20 - ~1444=2, 1.8/1446=2, 3.0/3877=2, 2154=2...(11) HD3 PRO 58 - QG GLU 54 OK 17 90 - 19 - 102/2.1=3, 2154=2, 1.8/1446=2, 711/4.4=1...(6) HD3 PRO 58 - HG3 GLU 114 OK 17 89 - 20 - ~1444=2, 1.8/1446=2, 2154=2, 3.0/3877=2...(10) HA3 GLY 110 - HG3 GLU 114 OK 17 94 - 18 - 3.5/3863=5, 3.0/3866=3, ~1252=2, ~3871=2...(7) HD3 PRO 58 - QG GLU 354 OK 17 90 - 19 - 102/2.1=2, 2154=2, 1.8/1446=2, 711/4.2=1...(6) HD2 PRO 97 - QG GLU 354 OK 12 95 - 12 - 102/2.1=2, 3426/2191=1 HD2 PRO 97 - QG GLU 54 OK 12 95 - 12 - 102/2.1=2, 3426/2191=1 HD3 PRO 112 - HG3 GLU 414 OK 10 69 - 15 - 4.8/3863=4, 3.6/3741=2, 5.6/3866=2 HD3 PRO 112 - HG3 GLU 114 poor 9 69 - 13 - 4.8/3863=4, 5.6/3866=2, 3.6/3741=2 HD3 PRO 98 - QG GLU 354 lone 8 100 - 8 - HD3 PRO 98 - QG GLU 54 lone 7 100 - 8 - HD2 PRO 40 - QG GLU 354 lone 7 93 - 7 - HD2 PRO 40 - QG GLU 54 lone 6 93 - 7 - HD2 PRO 40 - HG3 GLU 414 lone 4 92 - 4 - HD2 PRO 40 - HG3 GLU 114 lone 4 92 - 4 - HA GLU 81 - HG3 GLU 414 lone 4 99 - 4 - 3.6/3864=1 HA GLU 81 - HG3 GLU 114 lone 4 99 - 4 - 3.6/3864=1 QA GLY 128 - HG3 GLU 414 lone 4 98 - 4 - 3499/7.5=1 HD2 PRO 97 - HG3 GLU 414 lone 3 93 - 4 - HD2 PRO 97 - HG3 GLU 114 lone 3 93 - 3 - HA GLU 54 - HG3 GLU 414 lone 3 99 - 3 - HA GLU 54 - HG3 GLU 114 lone 3 99 - 3 - QA GLY 128 - HG3 GLU 114 lone 3 98 - 3 - 3499/8.0=1 HA GLU 81 - QG GLU 354 lone 2 100 - 2 - HA GLU 81 - QG GLU 54 lone 2 100 - 2 - HD3 PRO 98 - HG3 GLU 414 lone 2 99 - 2 - HD3 PRO 98 - HG3 GLU 114 lone 2 99 - 2 - HA ARG 48 - QG GLU 354 lone 2 100 - 2 - HA ARG 48 - QG GLU 54 lone 2 100 - 2 - HA3 GLY 110 - QG GLU 54 lone 2 96 - 2 - HA3 GLY 110 - QG GLU 354 lone 2 96 - 2 - HD2 PRO 126 - QG GLU 354 lone 1 98 - 1 - HD2 PRO 126 - QG GLU 54 lone 1 98 - 1 - HD3 PRO 112 - QG GLU 354 lone 1 71 - 2 - HD3 PRO 112 - QG GLU 54 lone 1 71 - 2 - HD2 PRO 126 - HG3 GLU 414 lone 1 97 - 1 - HD2 PRO 126 - HG3 GLU 114 lone 1 97 - 1 - QA GLY 128 - QG GLU 54 lone 1 99 - 1 - QA GLY 128 - QG GLU 354 lone 1 99 - 1 - HA ARG 48 - HG3 GLU 114 lone 1 99 - 1 - HA ARG 48 - HG3 GLU 414 lone 1 99 - 1 - Peak 2189 from c13no.peaks (2.02, 2.26, 37.01 ppm; 2.41 A): 1 out of 48 assignments used, quality = 1.00: QB GLU 54 + QG GLU 54 OK 100 100 - 100 - 2.1=100 QB GLU 54 - QG GLU 354 OK 22 100 - 22 - 104=5, 2.5/101=3, 100/3.4=3, ~100=1...(10) HB2 GLU 113 - HG3 GLU 414 OK 10 98 - 11 - 3855/7.9=2, 3851/8.0=1, 4.6/3864=1, 4.0/3866=1 HB2 GLU 113 - HG3 GLU 114 lone 8 98 - 8 - 3851/8.2=3, 4.6/3864=2, 4.0/3866=1 HB3 PRO 97 - QG GLU 54 lone 5 96 - 5 - HB3 PRO 97 - QG GLU 354 lone 5 96 - 5 - QB GLN 82 - HG3 GLU 414 lone 2 71 - 3 - HB2 GLU 81 - HG3 GLU 414 lone 2 97 - 2 - QB GLN 82 - HG3 GLU 114 lone 2 71 - 3 - HB2 GLU 81 - HG3 GLU 114 lone 2 97 - 2 - HB3 GLU 60 - HG3 GLU 414 lone 2 85 - 2 - HB3 GLU 60 - QG GLU 354 lone 2 87 - 2 - HB3 GLU 60 - HG3 GLU 114 lone 2 85 - 2 - HB3 GLU 60 - QG GLU 54 lone 2 87 - 2 - QB GLU 54 - HG3 GLU 414 lone 2 99 - 1 - QB GLU 54 - HG3 GLU 114 lone 1 99 - 1 - HB2 GLU 41 - HG3 GLU 414 lone 1 58 - 2 - HB2 GLU 41 - HG3 GLU 114 lone 1 58 - 2 - HB3 PRO 97 - HG3 GLU 114 lone 1 94 - 1 - HB3 PRO 97 - HG3 GLU 414 lone 1 94 - 1 - HB2 GLU 81 - QG GLU 354 lone 1 98 - 1 - HB2 GLU 81 - QG GLU 54 lone 1 98 - 1 - QG PRO 38 - QG GLU 354 lone 1 76 - 1 - QG PRO 38 - QG GLU 54 lone 1 76 - 1 - HG LEU 93 - HG3 GLU 414 lone 1 66 - 1 - HG LEU 93 - HG3 GLU 114 lone 1 66 - 1 - HB2 GLU 113 - QG GLU 354 lone 1 99 - 1 - HB2 GLU 113 - QG GLU 54 lone 1 99 - 1 - QG PRO 38 - HG3 GLU 414 lone 1 74 - 1 - QG PRO 38 - HG3 GLU 114 lone 1 74 - 1 - HG LEU 68 - QG GLU 354 lone 1 89 - 1 - QB GLU 99 - QG GLU 354 lone 1 76 - 1 - HG LEU 68 - QG GLU 54 lone 1 89 - 1 - QB GLU 99 - QG GLU 54 lone 1 76 - 1 - HB2 GLU 41 - QG GLU 354 lone 0 60 - 1 - QB GLU 99 - HG3 GLU 114 lone 0 74 - 1 - HB2 GLU 41 - QG GLU 54 lone 0 60 - 1 - QB GLU 99 - HG3 GLU 414 lone 0 74 - 0 - QB GLN 82 - QG GLU 354 lone 0 73 - 0 - QB GLN 82 - QG GLU 54 lone 0 73 - 0 - HG LEU 68 - HG3 GLU 414 lone 0 87 - 0 - HG LEU 68 - HG3 GLU 114 lone 0 87 - 0 - HG LEU 93 - QG GLU 54 lone 0 68 - 0 - HG LEU 93 - QG GLU 354 lone 0 68 - 0 - HB2 ARG 103 - QG GLU 54 lone 0 65 - 0 - HB2 ARG 103 - HG3 GLU 414 lone 0 64 - 0 - HB2 ARG 103 - HG3 GLU 114 lone 0 64 - 0 - HB2 ARG 103 - QG GLU 354 lone 0 65 - 0 - Peak 2190 from c13no.peaks (6.54, 2.26, 37.01 ppm; 3.92 A): 4 out of 4 assignments used, quality = 0.87: QE TYR 52 + QG GLU 354 OK 60 100 - 60 - 2183/3.4=14, 2.2/2191=12, 2193/2.1=11, ~2184=6...(17) QE TYR 52 + QG GLU 54 OK 59 100 - 59 - 2183/3.3=14, 2.2/2191=13, 2193/2.1=11, ~2184=7...(15) QE TYR 52 + HG3 GLU 414 OK 12 99 - 12 - 2.2/2191=2, 230/1.8=2, 231=1 QE TYR 52 + HG3 GLU 114 OK 12 99 - 12 - 2.2/2191=2, 230/1.8=2, 231=1 Peak 2191 from c13no.peaks (6.83, 2.26, 37.01 ppm; 4.38 A): 4 out of 4 assignments used, quality = 0.89: QD TYR 52 + QG GLU 54 OK 64 90 - 71 - 2.2/2190=17, 8.2=15, 2184/3.3=12, ~2193=10...(21) QD TYR 52 + QG GLU 354 OK 63 90 - 69 - 2.2/2190=17, 2184/3.4=12, ~2193=10, ~2183=10...(26) QD TYR 52 + HG3 GLU 414 OK 10 89 - 12 - 2.2/2190=3, ~230=1 QD TYR 52 + HG3 GLU 114 OK 10 89 - 11 - 2.2/2190=3, ~230=1 Peak 2192 from c13no.peaks (8.43, 2.26, 37.01 ppm; 3.69 A): 4 out of 16 assignments used, quality = 0.94: H GLU 54 + QG GLU 54 OK 68 96 - 71 - 4.4=58, 3.0/101=12, 4.7/809=5, 6.4/2191=4...(9) H ALA 55 + QG GLU 54 OK 54 71 - 76 - 4.3=64, 3.6/101=10, 808/2.1=9, ~2115=4...(11) H GLU 54 + QG GLU 354 OK 37 96 - 39 - 713/2.1=7, 3.0/101=6, 3.2/104=5, 1344=4...(13) H GLU 53 + QG GLU 54 OK 33 76 - 44 - 6.9=16, 4.6/2191=7, 2194/2.1=5, 6.0/101=4...(13) H GLU 53 - QG GLU 354 OK 26 76 - 34 - 4.6/2191=6, 6.6/2190=4, 2194/2.1=3, 2187/3.4=3...(16) H ALA 55 - QG GLU 354 OK 25 71 - 35 - 809=5, 808/2.1=5, 3.6/101=5, 4.0/104=4...(14) H ARG 44 - QG GLU 354 lone 4 100 - 4 - H ARG 44 - QG GLU 54 lone 4 100 - 4 - H GLU 54 - HG3 GLU 414 lone 3 94 - 3 - H GLU 54 - HG3 GLU 114 lone 3 94 - 3 - H GLU 53 - HG3 GLU 414 lone 3 74 - 4 - 4.6/2191=1 H GLU 53 - HG3 GLU 114 lone 3 74 - 4 - 4.6/2191=1 H ARG 44 - HG3 GLU 414 lone 2 99 - 2 - H ARG 44 - HG3 GLU 114 lone 2 99 - 2 - H ALA 55 - HG3 GLU 414 lone 1 69 - 2 - H ALA 55 - HG3 GLU 114 lone 1 69 - 2 - Peak 2193 from c13no.peaks (6.55, 2.02, 30.20 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + QB GLU 354 OK 82 99 - 83 - 2183/2.5=23, 2190/2.1=19, ~2184=13, ~2191=13...(25) QE TYR 52 + QB GLU 54 OK 81 99 - 82 - 2183/2.5=23, 2190/2.1=19, ~2184=14, ~2191=13...(20) Peak 2194 from c13no.peaks (8.43, 2.02, 30.20 ppm; 3.73 A): 4 out of 8 assignments used, quality = 1.00: H GLU 54 + QB GLU 54 OK 96 96 - 100 - 3.2=100 H ALA 55 + QB GLU 54 OK 62 71 - 87 - 4.0=81, 809/2.1=8, 3.0/2115=7, 154/6.5=3...(11) H GLU 54 + QB GLU 354 OK 49 96 - 52 - 713=9, 3.0/100=7, 2187/2.5=5, 2192/2.1=5...(24) H GLU 53 + QB GLU 54 OK 46 76 - 60 - 5.5=32, 803/5.8=5, 2187/2.5=4, 2192/2.1=4...(19) H ALA 55 - QB GLU 354 OK 31 71 - 44 - 808=7, 3.6/100=6, 3.0/2115=4, 811/4.9=4...(17) H GLU 53 - QB GLU 354 OK 30 76 - 40 - 6.6/2193=4, 4.5/713=4, 2187/2.5=3, 2192/2.1=3...(22) H ARG 44 - QB GLU 54 lone 5 100 - 5 - ~1845=1 H ARG 44 - QB GLU 354 lone 5 100 - 5 - Peak 2195 from c13no.peaks (0.29, 3.96, 60.16 ppm; 4.69 A): 3 out of 16 assignments used, quality = 0.92: QD2 LEU 62 + HA GLN 359 OK 68 100 - 68 - 2.1/2196=15, ~842=8, ~839=6, 3.1/2198=5...(21) QD2 LEU 62 + HA GLN 59 OK 68 100 - 68 - 2.1/2196=15, ~842=8, ~839=6, 853/5.9=6...(20) QD1 LEU 73 + HA GLN 59 OK 22 98 - 22 - 3.1/2197=3, 3.1/2197=3, 853/5.9=3, ~840=2...(8) QD1 LEU 73 - HA GLN 359 OK 21 98 - 22 - 3.1/2197=4, 3.1/2197=3, 853/5.8=2, ~840=2...(8) HB3 ARG 44 - HA ARG 46 OK 19 57 - 33 - 8.8=15, ~1847=8, ~663=6, 4.6/2215=3...(7) QD2 LEU 62 - HA ARG 46 OK 16 57 - 28 - 2.1/2196=3, ~667=3, 2263/5.8=2, 147/5.4=2...(14) HB3 ARG 44 - HA ARG 346 OK 16 57 - 28 - ~1847=8, ~663=6, 1848/6.2=3, 1151/8.4=3...(11) QD2 LEU 62 - HA ARG 346 OK 16 57 - 27 - 2.1/2196=3, ~667=3, 147/5.4=2, 2.1/2291=2...(13) QD1 LEU 73 - HA ARG 46 poor 9 54 - 16 - 1927/3.0=3, ~1788=1, ~668=1, 1923/5.4=1 QD1 LEU 73 - HA ARG 346 poor 9 54 - 16 - 1927/2.9=3, ~1788=1, 1923/5.4=1, ~668=1 HB3 ARG 44 - HA GLN 59 lone 6 100 - 6 - 1595/7.2=1 HB3 ARG 44 - HA GLN 359 lone 6 100 - 6 - 1595/7.2=1 ?HB3 LEU 73 - HA GLN 359 lone 0 41 - 1 - ?HB3 LEU 73 - HA GLN 59 lone 0 41 - 1 - ?HB3 LEU 73 - HA ARG 46 lone 0 18 - 1 - ?HB3 LEU 73 - HA ARG 346 lone 0 18 - 1 - Peak 2196 from c13no.peaks (0.49, 3.96, 60.16 ppm; 4.02 A): 6 out of 8 assignments used, quality = 0.91: QD1 LEU 62 + HA GLN 359 OK 60 99 - 60 - 842/2.9=8, 2.1/2195=7, 2290=6, 857/5.8=5...(21) QD1 LEU 62 + HA GLN 59 OK 60 99 - 60 - 842/2.9=8, 2.1/2195=7, 2290=6, 857/5.9=5...(20) ?HB3 LEU 73 + HA GLN 359 OK 14 69 - 20 - 2207/4.0=4, 2208/4.0=4, 842/2.9=3, 852/5.8=3...(6) ?HB3 LEU 73 + HA GLN 59 OK 14 69 - 20 - 2207/4.0=3, 2208/4.0=3, 842/2.9=3, 852/5.9=2...(6) QD1 LEU 62 + HA ARG 46 OK 12 56 - 21 - 151/5.8=2, ~667=2, 146/5.4=2, 2290=2...(11) QD1 LEU 62 + HA ARG 346 OK 11 56 - 20 - ~667=2, 146/5.4=2, 2290=2, 2.1/2195=2...(10) ?HB3 LEU 73 - HA ARG 46 lone 0 33 - 1 - ?HB3 LEU 73 - HA ARG 346 lone 0 33 - 1 - Peak 2197 from c13no.peaks (1.28, 3.96, 60.16 ppm; 3.95 A): 10 out of 20 assignments used, quality = 0.92: QG2 THR 56 + HA GLN 59 OK 32 99 - 33 - 1776/3.6=8, ~2120=3, 827/8.4=3, 2233/6.4=2...(12) QG2 THR 56 + HA GLN 359 OK 31 99 - 31 - 1776/3.6=8, ~2120=3, 2233/6.0=3, 1765/6.9=2...(11) QB ALA 116 + HA GLN 59 OK 26 60 - 44 - 1622/4.0=4, 2206/4.0=4, 840/2.9=4, 1625/5.4=4...(18) QB ALA 116 + HA GLN 359 OK 26 60 - 43 - 1622/4.0=4, 840/2.9=4, 1625/5.3=4, 2206/4.0=3...(17) ?HB3 LEU 73 + HA GLN 359 OK 22 90 - 25 - 865/3.6=5, 2205/4.0=3, 2206/4.0=3, 2233/6.0=2...(12) ?HB3 LEU 73 + HA GLN 59 OK 21 90 - 23 - 865/3.6=4, 2206/4.0=3, 2205/4.0=3, 840/2.9=2...(12) HB2 LEU 73 + HA GLN 59 OK 21 85 - 24 - 1.8/2196=3, 2206/4.0=3, 2205/4.0=3, 3.1/2195=2...(12) HB2 LEU 73 + HA GLN 359 OK 20 85 - 23 - 1.8/2196=3, 2205/4.0=2, 2206/4.0=2, 3.1/2195=2...(11) HG3 GLN 91 + HA GLN 359 OK 10 100 - 10 - 865/3.6=1, 1407=1 HG3 GLN 91 + HA GLN 59 OK 10 100 - 10 - 865/3.6=1, 1407=1 HB2 LEU 73 - HA ARG 46 lone 3 43 - 8 - ~668=1, ~1927=1 HB2 LEU 73 - HA ARG 346 lone 3 43 - 8 - ~668=1, ~1927=1 HG3 GLN 91 - HA ARG 346 lone 3 58 - 5 - HG3 GLN 91 - HA ARG 46 lone 3 58 - 5 - QG2 THR 56 - HA ARG 346 lone 2 56 - 3 - QG2 THR 56 - HA ARG 46 lone 2 56 - 3 - QB ALA 116 - HA ARG 46 lone 1 28 - 3 - QB ALA 116 - HA ARG 346 lone 1 28 - 3 - ?HB3 LEU 73 - HA ARG 46 lone 0 47 - 1 - ?HB3 LEU 73 - HA ARG 346 lone 0 47 - 1 - Peak 2198 from c13no.peaks (1.76, 3.96, 60.16 ppm; 3.84 A): 5 out of 60 assignments used, quality = 0.86: HB2 LEU 62 + HA GLN 59 OK 43 99 - 44 - 3.1/2196=9, 3.1/2195=5, 838/2.9=5, 1.8/1873=4...(16) HB2 LEU 62 + HA GLN 359 OK 43 99 - 44 - 3.1/2196=9, 3.1/2195=5, 838/2.9=5, 1.8/1873=4...(16) HB2 LEU 45 + HA ARG 46 OK 33 57 - 57 - 5.8=28, 1872/3.0=8, ~667=8, ~1869=7...(13) HB2 LEU 45 + HA ARG 346 OK 26 57 - 46 - 665/2.9=7, ~667=6, ~1869=6, ~1952=3...(20) HB2 LEU 62 + HA ARG 46 OK 10 56 - 19 - 1872/3.0=2, 3.1/2196=2, 1.8/1873=1, ~667=1...(10) HB2 LEU 62 - HA ARG 346 poor 10 56 - 18 - 1872/2.9=2, 3.1/2196=2, 1.8/1873=1, ~667=1...(8) QB ARG 48 - HA ARG 46 poor 8 37 - 21 - 8.2=10, 665/3.0=3, 1994/7.8=1, ~56=1 HB2 LEU 45 - HA GLN 359 lone 6 100 - 6 - HB2 LEU 45 - HA GLN 59 lone 6 100 - 6 - QB ARG 48 - HA ARG 346 poor 6 37 - 16 - 1991/6.8=3, 665/2.9=2, 1182/7.5=2, 1994/8.1=1...(6) HG LEU 89 - HA GLN 359 lone 6 63 - 9 - 5.5/2216=1 HG LEU 89 - HA GLN 59 lone 6 63 - 9 - 5.5/2216=1 QB LEU 84 - HA GLN 359 lone 5 100 - 5 - QB LEU 84 - HA GLN 59 lone 5 100 - 5 - QB ARG 48 - HA GLN 359 lone 5 76 - 7 - 1992/2.9=2, ~2001=2 QB ARG 48 - HA GLN 59 lone 5 76 - 6 - 1992/2.9=2, ~2001=2 QD LYS 80 - HA GLN 359 lone 4 87 - 4 - QD LYS 80 - HA GLN 59 lone 4 87 - 4 - HB2 LEU 86 - HA ARG 46 lone 4 57 - 6 - QB LEU 84 - HA ARG 46 lone 4 57 - 6 - QB LEU 84 - HA ARG 346 lone 3 57 - 6 - HB2 LEU 86 - HA ARG 346 lone 3 57 - 6 - QE MET 83 - HA GLN 359 lone 3 93 - 3 - HG3 PRO 109 - HA GLN 359 lone 3 97 - 3 - HG3 PRO 109 - HA GLN 59 lone 3 97 - 3 - QE MET 83 - HA GLN 59 lone 3 93 - 3 - HB2 LEU 86 - HA GLN 59 lone 3 100 - 3 - HB2 LEU 86 - HA GLN 359 lone 3 100 - 3 - QD LYS 80 - HA ARG 46 lone 3 44 - 6 - 2853/6.3=1 HB2 ARG 108 - HA ARG 46 lone 3 57 - 4 - HG3 ARG 103 - HA ARG 346 lone 3 47 - 5 - QD LYS 80 - HA ARG 346 lone 3 44 - 6 - 2853/6.4=1 HB2 ARG 108 - HA ARG 346 lone 2 57 - 4 - HG3 ARG 103 - HA ARG 46 lone 2 47 - 5 - QE MET 83 - HA ARG 46 lone 2 49 - 5 - QE MET 83 - HA ARG 346 lone 2 49 - 4 - HG LEU 89 - HA ARG 46 lone 2 29 - 6 - HG LEU 89 - HA ARG 346 lone 2 29 - 6 - HB2 ARG 108 - HA GLN 59 lone 2 100 - 2 - HB2 ARG 108 - HA GLN 359 lone 2 100 - 2 - HG2 ARG 70 - HA GLN 359 lone 2 92 - 2 - HG2 ARG 70 - HA GLN 59 lone 2 92 - 2 - HG2 ARG 78 - HA GLN 359 lone 2 98 - 2 - HG2 ARG 70 - HA ARG 46 lone 2 48 - 3 - HG2 ARG 78 - HA GLN 59 lone 2 98 - 2 - HG2 ARG 70 - HA ARG 346 lone 2 48 - 3 - HG3 ARG 103 - HA GLN 59 lone 2 90 - 2 - HG3 ARG 103 - HA GLN 359 lone 2 90 - 2 - HG3 ARG 123 - HA GLN 59 lone 1 99 - 1 - HG3 ARG 123 - HA GLN 359 lone 1 99 - 1 - HG2 ARG 78 - HA ARG 346 lone 1 54 - 2 - HG2 ARG 78 - HA ARG 46 lone 1 54 - 2 - HG3 PRO 109 - HA ARG 46 lone 1 53 - 1 - HG3 PRO 109 - HA ARG 346 lone 1 53 - 1 - HG3 ARG 123 - HA ARG 46 lone 1 56 - 1 - HG3 ARG 123 - HA ARG 346 lone 1 56 - 1 - ?HB3 LEU 73 - HA GLN 59 lone 0 28 - 0 - ?HB3 LEU 73 - HA GLN 359 lone 0 28 - 0 - ?HB3 LEU 73 - HA ARG 46 lone 0 12 - 0 - ?HB3 LEU 73 - HA ARG 346 lone 0 12 - 0 - Peak 2199 from c13no.peaks (3.25, 3.96, 60.16 ppm; 4.64 A): 7 out of 36 assignments used, quality = 0.89: QD ARG 46 + HA ARG 46 OK 57 57 - 100 - 4.2=100 QD ARG 46 + HA ARG 346 OK 40 57 - 71 - 1968/3.3=12, 1962/2.9=11, ~56=11, 2.1/1167=10...(16) HB2 PHE 47 + HA ARG 46 OK 24 36 - 68 - 5.9=50, 674/3.6=7, ~658=7, ~662=7...(12) HB2 PHE 47 + HA ARG 346 OK 16 36 - 46 - 1971/3.6=8, ~662=6, ~658=6, 1972/6.2=5...(16) HA LEU 73 + HA GLN 359 OK 15 93 - 16 - 3.0/2197=4, 3.0/2197=3, 4.0/2195=2, ~840=2...(6) HA LEU 73 + HA GLN 59 OK 15 93 - 16 - 3.0/2197=3, 3.0/2197=3, 4.0/2195=2, ~840=2...(6) HB2 PHE 50 + HA ARG 346 OK 10 53 - 19 - 2.5/83=3, ~277=2, 661/2.9=2, 57/2.5=1...(7) HB2 PHE 50 - HA ARG 46 poor 10 53 - 18 - 2.5/83=3, ~277=2, 661/3.0=2, 57/2.5=1...(7) HB2 PHE 50 - HA GLN 59 lone 8 97 - 8 - 2.5/83=3 HB2 PHE 50 - HA GLN 359 lone 8 97 - 8 - 2.5/83=3 HD3 PRO 97 - HA GLN 59 lone 7 95 - 8 - 3379/4.9=1, ~834=1 HD3 PRO 97 - HA GLN 359 lone 7 95 - 8 - 3379/5.0=1, ~834=1 HA LEU 73 - HA ARG 46 poor 6 49 - 12 - 682/5.8=2, 661/3.0=2, ~668=1 HA LEU 73 - HA ARG 346 poor 6 49 - 12 - 682/6.2=2, 661/2.9=2, ~668=1, 1855/6.8=1 QD ARG 103 - HA ARG 346 lone 4 57 - 7 - 1962/2.9=1, 1968/3.3=1 QD ARG 103 - HA ARG 46 lone 4 57 - 7 - 1962/3.0=1 HD2 ARG 108 - HA ARG 46 poor 4 39 - 10 - 3655/6.7=2, 3657/7.8=1 HD2 ARG 108 - HA ARG 346 lone 4 39 - 10 - 3655/6.8=2, 3657/8.1=1 HB2 PHE 47 - HA GLN 359 lone 3 73 - 4 - HB2 PHE 47 - HA GLN 59 lone 3 73 - 4 - QD ARG 103 - HA GLN 59 lone 2 100 - 2 - QD ARG 103 - HA GLN 359 lone 2 100 - 2 - HD2 ARG 70 - HA GLN 359 lone 2 81 - 3 - QD ARG 46 - HA GLN 359 lone 2 100 - 2 - QD ARG 46 - HA GLN 59 lone 2 100 - 2 - HD2 ARG 70 - HA GLN 59 lone 2 81 - 3 - HD2 ARG 70 - HA ARG 346 lone 2 40 - 5 - HD2 ARG 70 - HA ARG 46 lone 2 40 - 5 - HD3 PRO 97 - HA ARG 346 lone 2 50 - 3 - HD3 PRO 97 - HA ARG 46 lone 2 50 - 3 - HD2 ARG 108 - HA GLN 59 lone 1 78 - 2 - HD2 ARG 108 - HA GLN 359 lone 1 78 - 2 - QD ARG 124 - HA GLN 359 lone 1 63 - 1 - QD ARG 124 - HA GLN 59 lone 1 63 - 1 - QD ARG 124 - HA ARG 346 lone 0 29 - 1 - QD ARG 124 - HA ARG 46 lone 0 29 - 1 - Peak 2200 from c13no.peaks (2.44, 2.11, 27.41 ppm; 3.04 A): 2 out of 14 assignments used, quality = 1.00: HG3 GLN 59 + QB GLN 59 OK 100 100 - 100 - 2.5=100 HG3 GLN 59 + QB GLN 359 OK 61 100 - 61 - 1.8/132=11, 2202=10, 1316/2.5=7, ~129=4...(31) HG2 GLU 113 - QB GLN 59 lone 5 83 - 6 - ~836=1 HG2 GLU 113 - QB GLN 359 lone 5 83 - 6 - ~836=1 QG GLN 107 - QB GLN 59 lone 4 99 - 4 - QG GLN 107 - QB GLN 359 lone 4 99 - 4 - QB GLU 90 - QB GLN 59 lone 3 68 - 5 - QB GLU 90 - QB GLN 359 lone 3 68 - 5 - QG GLN 82 - QB GLN 59 lone 2 100 - 2 - QG GLN 82 - QB GLN 359 lone 2 100 - 2 - HG3 GLN 71 - QB GLN 59 lone 1 100 - 1 - HG3 GLN 71 - QB GLN 359 lone 1 100 - 1 - HG2 GLU 81 - QB GLN 59 lone 0 63 - 0 - HG2 GLU 81 - QB GLN 359 lone 0 63 - 0 - Peak 2201 from c13no.peaks (2.11, 2.50, 34.10 ppm; 2.88 A): 2 out of 28 assignments used, quality = 1.00: QB GLN 59 + HG2 GLN 59 OK 100 100 - 100 - 2.5=100 QB GLN 59 + HG2 GLN 359 OK 51 100 - 51 - 132=13, 2200/1.8=10, 2.5/129=6, 3.3/835=4...(20) HB2 GLU 60 - HG2 GLN 59 OK 19 92 - 21 - 7.7=5, 4.0/2224=4, 138/8.6=4, 6.4/129=2...(6) HB2 GLU 60 - HG2 GLN 359 OK 11 92 - 12 - 4.0/2224=2, 5.8/132=2, 6.4/129=2, 861/4.9=1 QB GLN 105 - HG2 GLN 59 lone 7 90 - 7 - QB GLU 114 - HG2 GLN 59 lone 6 100 - 6 - QB GLN 105 - HG2 GLN 359 lone 6 90 - 7 - HB2 PRO 112 - HG2 GLN 59 lone 6 95 - 6 - QB GLU 114 - HG2 GLN 359 lone 6 100 - 6 - HB2 PRO 112 - HG2 GLN 359 lone 5 95 - 5 - HB2 LEU 118 - HG2 GLN 59 lone 5 97 - 5 - QB GLU 67 - HG2 GLN 59 lone 5 97 - 5 - QB GLU 67 - HG2 GLN 359 lone 4 97 - 4 - HG3 PRO 97 - HG2 GLN 59 lone 3 97 - 4 - HB2 LEU 118 - HG2 GLN 359 lone 3 97 - 3 - HG3 PRO 98 - HG2 GLN 59 lone 2 98 - 2 - QG GLU 90 - HG2 GLN 59 lone 2 60 - 3 - HG3 PRO 97 - HG2 GLN 359 lone 2 97 - 2 - QG GLU 90 - HG2 GLN 359 lone 2 60 - 3 - HG3 PRO 40 - HG2 GLN 59 lone 2 100 - 2 - HG3 PRO 98 - HG2 GLN 359 lone 2 98 - 2 - HG3 PRO 40 - HG2 GLN 359 lone 1 100 - 1 - QB GLU 85 - HG2 GLN 59 lone 1 96 - 1 - QB GLU 85 - HG2 GLN 359 lone 1 96 - 1 - HG2 PRO 109 - HG2 GLN 59 lone 1 100 - 1 - HG2 PRO 109 - HG2 GLN 359 lone 1 100 - 1 - QB PRO 75 - HG2 GLN 59 lone 1 78 - 1 - QB PRO 75 - HG2 GLN 359 lone 1 78 - 1 - Peak 2202 from c13no.peaks (2.11, 2.45, 34.10 ppm; 2.77 A): 2 out of 28 assignments used, quality = 1.00: QB GLN 59 + HG3 GLN 59 OK 100 100 - 100 - 2.5=100 QB GLN 59 + HG3 GLN 359 OK 48 100 - 49 - 2200=12, 132/1.8=9, 2.5/1316=6, ~129=3...(20) HB2 GLU 60 - HG3 GLN 59 OK 15 92 - 16 - 4.0/2220=4, 138/8.6=4, 2460/8.6=2, 6.4/1316=2 HB2 GLU 60 - HG3 GLN 359 OK 10 92 - 11 - 4.0/2220=2, 5.8/2200=2, 6.4/1316=1, 2250/4.9=1 QB GLN 105 - HG3 GLN 59 lone 7 90 - 8 - 3.2/2220=1 QB GLN 105 - HG3 GLN 359 lone 6 90 - 7 - 3.2/2220=1 HB2 LEU 118 - HG3 GLN 59 lone 6 97 - 6 - QB GLU 114 - HG3 GLN 59 lone 6 100 - 6 - QB GLU 114 - HG3 GLN 359 lone 5 100 - 5 - HB2 PRO 112 - HG3 GLN 59 lone 5 95 - 5 - HB2 PRO 112 - HG3 GLN 359 lone 4 95 - 5 - HB2 LEU 118 - HG3 GLN 359 lone 4 97 - 4 - QB GLU 67 - HG3 GLN 59 lone 4 97 - 4 - QB GLU 67 - HG3 GLN 359 lone 3 97 - 4 - HG3 PRO 97 - HG3 GLN 59 lone 3 97 - 3 - HG3 PRO 98 - HG3 GLN 59 lone 2 98 - 2 - QG GLU 90 - HG3 GLN 59 lone 2 60 - 3 - HG3 PRO 97 - HG3 GLN 359 lone 2 97 - 2 - HG3 PRO 40 - HG3 GLN 59 lone 1 100 - 1 - HG3 PRO 98 - HG3 GLN 359 lone 1 98 - 1 - HG3 PRO 40 - HG3 GLN 359 lone 1 100 - 1 - QG GLU 90 - HG3 GLN 359 lone 1 60 - 2 - QB GLU 85 - HG3 GLN 59 lone 1 96 - 1 - HG2 PRO 109 - HG3 GLN 359 lone 1 100 - 1 - QB GLU 85 - HG3 GLN 359 lone 1 96 - 1 - HG2 PRO 109 - HG3 GLN 59 lone 1 100 - 1 - QB PRO 75 - HG3 GLN 59 lone 1 78 - 1 - QB PRO 75 - HG3 GLN 359 lone 0 78 - 1 - Peak 2203 from c13no.peaks (3.96, 2.45, 34.10 ppm; 3.42 A): 6 out of 24 assignments used, quality = 0.95: HA GLN 59 + HG3 GLN 59 OK 79 100 - 79 - 4.0=61, 129/1.8=14, 3.6/2220=7, 2.9/2219=6...(14) HA GLN 59 + HG3 GLN 359 OK 60 100 - 61 - 1316=14, 129/1.8=11, 2.5/2200=11, 130/2.5=7...(18) HA GLN 105 + HG3 GLN 59 OK 13 95 - 13 - 3.0/2220=2, 2204/1.8=2, 459/2.5=1, 2.5/2202=1 HA GLN 105 + HG3 GLN 359 OK 12 95 - 12 - 3.0/2220=2, 459/2.5=1, 2204/1.8=1, 3602/4.9=1 HA ALA 115 + HG3 GLN 59 OK 11 73 - 15 - 3.6/2219=3, 5.0/1622=3, 130/2.5=1, ~1687=1...(6) HA GLN 91 + HG3 GLN 59 OK 10 98 - 10 - 1860/3.5=2, 2204/1.8=1 HA GLN 91 - HG3 GLN 359 lone 10 98 - 10 - 1860/3.5=2, 2204/1.8=1 HA ALA 115 - HG3 GLN 359 poor 9 73 - 12 - 5.0/1622=3, 3.6/2219=2, 130/2.5=1 HA LEU 89 - HG3 GLN 59 poor 8 71 - 11 - ~1129=1, 3.0/2219=1, 305=1 QA GLY 106 - HG3 GLN 59 lone 8 98 - 8 - QA GLY 106 - HG3 GLN 359 lone 8 98 - 8 - HA PRO 112 - HG3 GLN 59 lone 7 85 - 8 - 2204/1.8=1 HA LEU 89 - HG3 GLN 359 lone 7 71 - 9 - ~1129=1, 3.0/2219=1 HA PRO 112 - HG3 GLN 359 lone 6 85 - 8 - 2204/1.8=1 HA GLN 82 - HG3 GLN 359 lone 4 99 - 4 - HA GLN 82 - HG3 GLN 59 lone 4 99 - 4 - HA GLN 71 - HG3 GLN 59 lone 4 87 - 4 - HA GLN 71 - HG3 GLN 359 lone 4 87 - 4 - QA GLY 121 - HG3 GLN 59 lone 3 90 - 3 - QA GLY 121 - HG3 GLN 359 lone 3 90 - 3 - QA GLY 127 - HG3 GLN 59 lone 3 99 - 2 - QA GLY 127 - HG3 GLN 359 lone 2 99 - 2 - HA ARG 46 - HG3 GLN 359 lone 2 83 - 2 - HA ARG 46 - HG3 GLN 59 lone 2 83 - 2 - Peak 2204 from c13no.peaks (3.96, 2.50, 34.10 ppm; 3.56 A): 2 out of 28 assignments used, quality = 0.93: HA GLN 59 + HG2 GLN 59 OK 81 97 - 84 - 4.0=69, 1316/1.8=14, 2.9/835=9, 3.6/2224=7...(13) HA GLN 59 + HG2 GLN 359 OK 60 97 - 62 - 129=15, 2.5/132=12, 1316/1.8=11, 2.9/835=7...(17) HA GLN 105 - HG2 GLN 59 OK 13 99 - 13 - 2203/1.8=2, 459/2.5=2, 3.0/2224=1, ~2220=1...(6) HA GLN 105 - HG2 GLN 359 OK 12 99 - 12 - 2203/1.8=2, 459/2.5=2, 3.0/2224=1, ~2220=1...(6) HA GLN 91 - HG2 GLN 59 OK 12 100 - 12 - 1860/3.5=2, 2203/1.8=1, 867/3.5=1, 3.0/1157=1 HA GLN 91 - HG2 GLN 359 OK 11 100 - 11 - 1860/3.5=2, 2203/1.8=1, 867/3.5=1 HA PRO 112 - HG2 GLN 59 poor 10 93 - 11 - HA PRO 112 - HG2 GLN 359 lone 9 93 - 10 - HA ALA 115 - HG2 GLN 59 poor 9 60 - 15 - 3.6/2223=4, 5.0/2206=2, ~1687=2, 130/2.5=2...(7) HA ALA 115 - HG2 GLN 359 poor 7 60 - 13 - 3.6/2223=3, 5.0/2206=2, 130/2.5=1, 2203/1.8=1 HA PHE 92 - HG2 GLN 59 lone 6 65 - 10 - 3.7/2221=1, 3241/3.5=1 QA GLY 106 - HG2 GLN 59 lone 6 93 - 7 - 2203/1.8=1 HA LEU 89 - HG2 GLN 59 poor 6 57 - 11 - 3.0/1129=3, 2203/1.8=1 QA GLY 106 - HG2 GLN 359 lone 6 93 - 7 - 2203/1.8=1 HA LEU 89 - HG2 GLN 359 lone 5 57 - 9 - 3.0/1129=2 HA PHE 92 - HG2 GLN 359 lone 4 65 - 7 - 3.7/2221=1, 3241/3.5=1 HA GLN 71 - HG2 GLN 59 lone 4 95 - 4 - HA GLN 71 - HG2 GLN 359 lone 4 95 - 4 - HA GLN 82 - HG2 GLN 59 lone 3 95 - 3 - HA GLN 82 - HG2 GLN 359 lone 3 95 - 3 - QA GLY 121 - HG2 GLN 59 lone 3 97 - 3 - QA GLY 127 - HG2 GLN 59 lone 3 100 - 3 - QA GLY 121 - HG2 GLN 359 lone 3 97 - 3 - QA GLY 127 - HG2 GLN 359 lone 2 100 - 2 - HA ARG 46 - HG2 GLN 359 lone 2 92 - 2 - HA ARG 46 - HG2 GLN 59 lone 2 92 - 2 - HB3 SER 111 - HG2 GLN 359 lone 1 63 - 2 - HB3 SER 111 - HG2 GLN 59 lone 1 63 - 2 - Peak 2205 from c13no.peaks (1.27, 2.45, 34.10 ppm; 4.01 A): 8 out of 10 assignments used, quality = 0.94: QB ALA 116 + HG3 GLN 59 OK 47 85 - 55 - 1622=9, 2206/1.8=7, 850/3.5=7, 856/3.5=7...(22) QB ALA 116 + HG3 GLN 359 OK 42 85 - 50 - 1622=8, 856/3.5=6, 850/3.5=6, 2206/1.8=6...(16) HB2 LEU 73 + HG3 GLN 59 OK 32 98 - 32 - 2206/1.8=5, 1.8/2207=5, 850/3.5=4, 856/3.5=4...(14) HB2 LEU 73 + HG3 GLN 359 OK 25 98 - 25 - 1.8/2207=5, 2206/1.8=4, ~2208=3, 850/3.5=3...(8) QG2 THR 56 + HG3 GLN 59 OK 21 89 - 24 - 1776/5.1=5, 2206/1.8=3, 2197/4.0=3, 4.2/2218=2...(8) QG2 THR 56 + HG3 GLN 359 OK 21 89 - 24 - 1776/4.9=5, 2206/1.8=3, 2197/4.0=3, 4.2/2218=2...(9) ?HB3 LEU 73 + HG3 GLN 359 OK 21 91 - 23 - 2206/1.8=4, 865/4.9=3, 2197/4.0=3, 850/3.5=3...(6) ?HB3 LEU 73 + HG3 GLN 59 OK 19 91 - 21 - 2206/1.8=4, 2197/4.0=3, 865/5.1=3, 850/3.5=3...(6) HG3 GLN 91 - HG3 GLN 359 lone 8 95 - 8 - 2206/1.8=1 HG3 GLN 91 - HG3 GLN 59 lone 8 95 - 8 - 2206/1.8=1, 4.0/2203=1 Peak 2206 from c13no.peaks (1.27, 2.50, 34.10 ppm; 4.09 A): 8 out of 10 assignments used, quality = 0.94: QB ALA 116 + HG2 GLN 59 OK 46 85 - 55 - 1622/1.8=11, 850/3.5=7, 856/3.5=7, 2.9/2223=5...(20) QB ALA 116 + HG2 GLN 359 OK 41 85 - 49 - 1622/1.8=10, 856/3.5=6, 850/3.5=6, 840/4.8=4...(16) HB2 LEU 73 + HG2 GLN 59 OK 33 98 - 34 - 2205/1.8=5, 1.8/2208=5, 850/3.5=4, 856/3.5=4...(14) HB2 LEU 73 + HG2 GLN 359 OK 26 98 - 26 - 1.8/2208=5, 2205/1.8=4, ~2207=4, 850/3.5=3...(8) QG2 THR 56 + HG2 GLN 59 OK 22 89 - 24 - 1776/5.1=5, 2205/1.8=3, 2197/4.0=3, 4.2/2222=2...(8) ?HB3 LEU 73 + HG2 GLN 359 OK 21 91 - 23 - 2205/1.8=4, 865/4.9=3, 2197/4.0=3, 850/3.5=3...(6) QG2 THR 56 + HG2 GLN 359 OK 21 89 - 24 - 1776/4.9=6, 2205/1.8=3, 2197/4.0=3, 4.2/2222=2...(9) ?HB3 LEU 73 + HG2 GLN 59 OK 20 91 - 22 - 2205/1.8=4, 2197/4.0=3, 865/5.1=3, 850/3.5=3...(6) HG3 GLN 91 - HG2 GLN 59 lone 9 95 - 9 - 2205/1.8=1, 4.0/2204=1, 2197/4.0=1 HG3 GLN 91 - HG2 GLN 359 lone 9 95 - 9 - 2205/1.8=1, 4.0/2204=1, 2197/4.0=1 Peak 2207 from c13no.peaks (0.51, 2.45, 34.10 ppm; 4.65 A): 4 out of 4 assignments used, quality = 0.75: QD1 LEU 62 + HG3 GLN 59 OK 42 68 - 61 - 2208/1.8=14, 852/3.5=10, 857/3.5=9, 842/4.6=7...(17) QD1 LEU 62 + HG3 GLN 359 OK 38 68 - 55 - 2208/1.8=12, 852/3.5=10, 857/3.5=8, 2196/4.0=7...(14) ?HB3 LEU 73 + HG3 GLN 359 OK 18 72 - 25 - 2208/1.8=8, 852/3.5=5, 857/3.5=4, 842/4.8=3...(6) ?HB3 LEU 73 + HG3 GLN 59 OK 17 72 - 24 - 2208/1.8=7, 852/3.5=5, 857/3.5=4, 842/4.6=3...(6) Peak 2208 from c13no.peaks (0.51, 2.50, 34.10 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.77: QD1 LEU 62 + HG2 GLN 59 OK 43 68 - 63 - 2207/1.8=15, 852/3.5=11, 857/3.5=9, 842/4.6=8...(15) QD1 LEU 62 + HG2 GLN 359 OK 38 68 - 56 - 2207/1.8=14, 852/3.5=10, 857/3.5=9, 842/4.8=8...(13) ?HB3 LEU 73 + HG2 GLN 359 OK 19 72 - 26 - 2207/1.8=8, 852/3.5=5, 857/3.5=4, 842/4.8=3...(6) ?HB3 LEU 73 + HG2 GLN 59 OK 19 72 - 26 - 2207/1.8=7, 852/3.5=5, 857/3.5=4, 842/4.6=3...(6) Peak 2209 from c13no.peaks (8.49, 3.96, 60.16 ppm; 3.76 A): 2 out of 24 assignments used, quality = 1.00: H GLN 59 + HA GLN 59 OK 100 100 - 100 - 2.9=100 H GLN 59 + HA GLN 359 OK 63 100 - 63 - 833=9, 2211/2.5=7, 835/4.0=7, 3.3/130=6...(28) H ALA 116 - HA GLN 59 OK 36 96 - 38 - 2211/2.5=4, ~840=4, 2.9/2197=3, 966=3...(19) H ALA 116 - HA GLN 359 OK 35 96 - 37 - 2211/2.5=4, ~840=4, 2.9/2197=3, 966=2...(19) H LEU 89 - HA GLN 59 OK 15 93 - 16 - 1129/4.0=2, 451=2, 2211/2.5=1, 4.6/2216=1 H LEU 89 - HA GLN 359 OK 15 93 - 16 - 1129/4.0=2, 451=2, 2211/2.5=1, 4.6/2216=1 H LEU 68 - HA GLN 359 OK 10 85 - 12 - 959/3.6=1, 2211/2.5=1 H LEU 68 - HA GLN 59 OK 10 85 - 12 - 959/3.6=1, 2211/2.5=1 H GLN 101 - HA GLN 359 lone 9 100 - 9 - 1129/4.0=1 H GLN 101 - HA GLN 59 lone 9 100 - 9 - 1129/4.0=1 H GLY 127 - HA GLN 59 lone 4 100 - 4 - H GLY 127 - HA GLN 359 lone 4 100 - 4 - H GLN 59 - HA ARG 346 lone 4 57 - 7 - H GLN 59 - HA ARG 46 lone 4 57 - 6 - H LEU 89 - HA ARG 46 lone 2 49 - 4 - H LEU 89 - HA ARG 346 lone 2 49 - 4 - H ALA 116 - HA ARG 46 lone 2 52 - 3 - H ALA 116 - HA ARG 346 lone 1 52 - 3 - H LEU 68 - HA ARG 346 lone 1 43 - 3 - H LEU 68 - HA ARG 46 lone 1 43 - 3 - H GLN 101 - HA ARG 346 lone 1 58 - 1 - H GLN 101 - HA ARG 46 lone 1 58 - 1 - H GLY 127 - HA ARG 346 lone 1 57 - 1 - H GLY 127 - HA ARG 46 lone 1 57 - 1 - Peak 2210 from c13no.peaks (8.57, 3.96, 60.16 ppm; 4.04 A): 2 out of 20 assignments used, quality = 1.00: H GLU 60 + HA GLN 59 OK 99 99 - 100 - 3.6=100 H GLU 60 + HA GLN 359 OK 54 99 - 55 - 2212/2.5=9, 858=8, 5.1/129=6, 5.1/1316=6...(23) H GLN 105 - HA GLN 59 OK 17 100 - 17 - 2212/2.5=3, 514=1, 2220/4.0=1 H GLN 105 - HA GLN 359 OK 17 100 - 17 - 2212/2.5=3, 514=1, 2220/4.0=1 H CYS 69 - HA GLN 359 OK 11 90 - 12 - 2212/2.5=2, 986/4.0=2 H CYS 69 - HA GLN 59 OK 11 90 - 12 - 2212/2.5=2, 986/4.0=2 H GLY 39 - HA GLN 59 lone 8 99 - 8 - 2212/2.5=1 H GLY 39 - HA GLN 359 lone 8 99 - 8 - 2212/2.5=1 H CYS 69 - HA ARG 46 lone 3 47 - 7 - 200/5.7=4, 91/7.8=2 H CYS 69 - HA ARG 346 lone 3 47 - 7 - 200/6.2=4, 91/8.1=2 H SER 79 - HA GLN 359 lone 3 57 - 5 - H SER 79 - HA GLN 59 lone 3 57 - 5 - H GLU 60 - HA ARG 46 lone 3 56 - 4 - H GLU 60 - HA ARG 346 lone 2 56 - 4 - H GLN 105 - HA ARG 46 lone 2 57 - 3 - H GLN 105 - HA ARG 346 lone 2 57 - 3 - H GLY 39 - HA ARG 46 lone 1 56 - 1 - H GLY 39 - HA ARG 346 lone 1 56 - 1 - H SER 79 - HA ARG 346 lone 1 27 - 2 - H SER 79 - HA ARG 46 lone 1 27 - 2 - Peak 2211 from c13no.peaks (8.50, 2.11, 27.41 ppm; 3.41 A): 2 out of 12 assignments used, quality = 0.99: H GLN 59 + QB GLN 59 OK 97 97 - 100 - 3.3=100 H GLN 59 + QB GLN 359 OK 64 97 - 66 - 835/2.5=8, 837=8, 2.9/130=6, 4.6/132=6...(33) H ALA 116 - QB GLN 59 OK 38 99 - 39 - 2219/2.5=4, 976=4, ~1622=3, 2223/2.5=3...(18) H ALA 116 - QB GLN 359 OK 37 99 - 37 - 976=3, ~1622=3, 2219/2.5=3, 2209/2.5=3...(19) H LEU 89 - QB GLN 59 OK 12 99 - 12 - 1129/2.5=3, 2219/2.5=1, 451/2.5=1 H LEU 89 - QB GLN 359 OK 11 99 - 11 - 1129/2.5=2, 451/2.5=1, 2219/2.5=1 H LEU 68 - QB GLN 359 OK 11 95 - 12 - 973=1, 959/4.0=1 H LEU 68 - QB GLN 59 OK 11 95 - 11 - 973=1, 959/4.0=1 H GLN 101 - QB GLN 359 lone 8 100 - 8 - 1129/2.5=2 H GLN 101 - QB GLN 59 lone 8 100 - 8 - 1129/2.5=2 H GLY 127 - QB GLN 59 lone 4 97 - 4 - H GLY 127 - QB GLN 359 lone 4 97 - 4 - Peak 2212 from c13no.peaks (8.58, 2.11, 27.41 ppm; 3.51 A): 6 out of 8 assignments used, quality = 0.93: H GLU 60 + QB GLN 59 OK 78 100 - 78 - 4.0=65, 2220/2.5=7, 4.6/837=5, 2224/2.5=4...(15) H GLU 60 + QB GLN 359 OK 47 100 - 47 - 861=6, 2210/2.5=5, 3.6/130=5, 5.1/132=5...(21) H GLN 105 + QB GLN 359 OK 16 100 - 16 - 1216=2, 2210/2.5=2, 2220/2.5=1, 3.0/459=1 H GLN 105 + QB GLN 59 OK 16 100 - 16 - 1216=2, 2210/2.5=2, 2220/2.5=2, 3.0/459=1 H CYS 69 + QB GLN 359 OK 11 97 - 12 - 986/2.5=2, 2220/2.5=1, 987=1, 2210/2.5=1 H CYS 69 + QB GLN 59 OK 11 97 - 11 - 986/2.5=2, 2220/2.5=1, 987=1, 2210/2.5=1 H GLY 39 - QB GLN 359 lone 6 100 - 6 - H GLY 39 - QB GLN 59 lone 6 100 - 6 - Peak 2213 from c13no.peaks (7.78, 2.11, 27.41 ppm; 5.02 A): 3 out of 10 assignments used, quality = 0.93: H ALA 61 + QB GLN 59 OK 73 98 - 74 - 6.8=40, 174/4.0=14, 162/3.3=13, 872/5.2=8...(16) H ALA 61 + QB GLN 359 OK 64 98 - 66 - 174/4.0=12, 162/3.4=11, 4.6/2212=8, 872/5.5=7...(23) H ALA 117 + QB GLN 359 OK 25 83 - 30 - 4.6/2211=4, 1290/5.4=3, 533/3.4=3, 3.7/1620=2...(13) H ALA 117 - QB GLN 59 OK 25 83 - 30 - 4.6/2211=4, 533/3.3=3, 1290/5.6=3, 3.7/1620=2...(13) H GLY 94 - QB GLN 359 OK 17 100 - 17 - 431/3.9=2, 4.6/2214=2, 432/3.9=2, 162/3.4=2...(7) H GLY 94 - QB GLN 59 OK 17 100 - 17 - 4.6/2214=2, 431/4.0=2, 432/4.0=2, 162/3.3=2...(7) H VAL 77 - QB GLN 359 lone 8 100 - 8 - 162/3.4=1, 1015/6.8=1 H VAL 77 - QB GLN 59 lone 8 100 - 8 - 162/3.3=1, 1015/6.7=1 H ARG 123 - QB GLN 359 lone 5 73 - 7 - 172/4.0=2, 162/3.4=2 H ARG 123 - QB GLN 59 lone 5 73 - 7 - 172/4.0=2, 162/3.3=2 Peak 2214 from c13no.peaks (8.12, 2.11, 27.41 ppm; 5.01 A): 4 out of 8 assignments used, quality = 0.95: H LEU 62 + QB GLN 359 OK 66 100 - 66 - 175/4.0=11, 875/5.5=9, 161/3.4=8, 2215/2.5=8...(20) H LEU 62 + QB GLN 59 OK 64 100 - 64 - 175/4.0=11, 875/5.2=9, 161/3.3=8, 2215/2.5=8...(17) H GLN 64 + QB GLN 359 OK 34 100 - 34 - 161/3.4=5, 2215/2.5=4, 171/4.0=3, 173/6.7=2...(15) H GLN 64 + QB GLN 59 OK 33 100 - 33 - 161/3.3=4, 2215/2.5=4, 171/4.0=3, 1670/6.7=2...(15) H LEU 93 - QB GLN 359 OK 25 98 - 26 - 161/3.4=3, 439/3.9=3, 440/3.9=2, 2215/2.5=2...(11) H LEU 93 - QB GLN 59 OK 24 98 - 25 - 161/3.3=3, 439/4.0=3, 440/4.0=2, 2215/2.5=2...(11) H LEU 45 - QB GLN 359 lone 8 93 - 9 - 161/3.4=1, 171/4.0=1, 2215/2.5=1 H LEU 45 - QB GLN 59 lone 8 93 - 8 - 161/3.3=1, 2215/2.5=1 Peak 2215 from c13no.peaks (8.12, 3.96, 60.16 ppm; 4.05 A): 5 out of 16 assignments used, quality = 0.94: H LEU 62 + HA GLN 359 OK 59 100 - 59 - 175/3.6=9, 4.4/2196=8, 877=7, 2214/2.5=6...(21) H LEU 62 + HA GLN 59 OK 58 100 - 59 - 175/3.6=9, 4.4/2196=8, 877=7, 2214/2.5=6...(19) H LEU 45 + HA ARG 46 OK 34 55 - 62 - 5.8=34, 125/3.0=15, 684/2.5=7, 688/6.3=5...(11) H GLN 64 + HA GLN 359 OK 28 97 - 29 - 4.6/2216=3, 161/2.9=3, 2214/2.5=3, 7.5/2196=3...(8) H GLN 64 + HA GLN 59 OK 28 97 - 28 - 4.6/2216=3, 161/2.9=3, 2214/2.5=3, 7.5/2196=3...(9) H LEU 45 - HA ARG 346 OK 27 55 - 49 - 125/2.9=14, 684/2.5=7, 688/6.4=4, 681/5.4=3...(19) H LEU 93 - HA GLN 359 OK 18 92 - 20 - 2214/2.5=2, 161/2.9=2, 171/3.6=1, 442=1...(6) H LEU 93 - HA GLN 59 OK 18 92 - 19 - 2214/2.5=2, 161/2.9=2, 171/3.6=1, 442=1...(7) H LEU 62 - HA ARG 46 OK 14 58 - 24 - 126/3.0=3, 877=3, 884/5.8=2, 883/5.8=2...(9) H LEU 62 - HA ARG 346 OK 13 58 - 22 - 126/2.9=3, 877=3, 4.4/2196=1, 1870/6.4=1...(8) H LEU 93 - HA ARG 46 poor 9 48 - 18 - 126/3.0=2, 442=2, 1870/5.8=1, 443/5.4=1...(6) H LEU 93 - HA ARG 346 poor 8 48 - 18 - 126/2.9=2, 442=2, 443/5.4=1, 4.7/3278=1...(6) H LEU 45 - HA GLN 359 lone 8 99 - 8 - H LEU 45 - HA GLN 59 lone 8 99 - 8 - H GLN 64 - HA ARG 46 lone 5 53 - 9 - H GLN 64 - HA ARG 346 lone 4 53 - 8 - 126/2.9=1 Peak 2216 from c13no.peaks (7.74, 3.96, 60.16 ppm; 4.50 A): 6 out of 20 assignments used, quality = 0.86: H ALA 63 + HA GLN 59 OK 39 90 - 43 - 4.8/2196=8, 178/6.8=5, 4.8/2195=5, 4.6/2215=4...(14) H ALA 63 + HA GLN 359 OK 39 90 - 43 - 4.8/2196=8, 4.8/2195=5, 178/7.0=5, 4.6/2215=4...(14) H ALA 117 + HA GLN 359 OK 25 90 - 28 - 3.7/2197=3, 533/2.9=3, 1290/5.0=3, 4.6/2209=3...(12) H ALA 117 + HA GLN 59 OK 25 90 - 28 - 3.7/2197=3, 533/2.9=3, 4.6/2209=3, 1290/4.9=3...(11) H GLU 90 + HA GLN 359 OK 17 100 - 17 - 410=2, 404/2.9=2, 4.6/2209=1, 3.3/1316=1 H GLU 90 + HA GLN 59 OK 17 100 - 17 - 410=2, 404/2.9=2, 4.6/2209=1, 3.3/1316=1 H ALA 63 - HA ARG 46 poor 7 47 - 14 - 4.8/2196=2, 4.6/877=1, 4.8/2195=1, 899/5.8=1 H ALA 63 - HA ARG 346 poor 6 47 - 13 - 4.8/2196=2, 4.6/877=1, 4.8/2195=1, 906/6.4=1 H HIS 51 - HA GLN 359 lone 5 85 - 6 - 4.4/83=2 H HIS 51 - HA GLN 59 lone 5 85 - 6 - 4.4/83=2 H THR 56 - HA GLN 59 lone 5 63 - 7 - 4.0/2197=4 H THR 56 - HA GLN 359 lone 5 63 - 7 - 4.0/2197=4, 815/6.0=1 H GLU 90 - HA ARG 46 lone 4 58 - 7 - 402/7.8=1 H GLU 90 - HA ARG 346 lone 4 58 - 6 - 402/8.1=1 H HIS 51 - HA ARG 346 lone 3 43 - 7 - 4.4/83=2 H HIS 51 - HA ARG 46 lone 3 43 - 7 - 4.4/83=2 H ALA 117 - HA ARG 46 lone 2 47 - 3 - H ALA 117 - HA ARG 346 lone 2 47 - 3 - H THR 56 - HA ARG 346 lone 0 29 - 1 - H THR 56 - HA ARG 46 lone 0 29 - 1 - Peak 2217 from c13no.peaks (6.90, 2.45, 34.10 ppm; 4.59 A): 2 out of 10 assignments used, quality = 0.99: HE22 GLN 59 + HG3 GLN 59 OK 98 98 - 100 - 3.5=100 HE22 GLN 59 + HG3 GLN 359 OK 69 98 - 70 - 4.0/2200=12, 828/1.8=10, 1.7/2218=10, ~829=8...(23) HZ PHE 92 - HG3 GLN 359 OK 23 95 - 25 - 116/6.9=5, 170/2.5=3, 168/7.3=3, 117/4.0=3...(9) HZ PHE 92 - HG3 GLN 59 OK 23 95 - 25 - 116/7.1=5, 168/7.2=3, 170/2.5=3, 117/4.0=3...(9) QD PHE 92 - HG3 GLN 59 OK 22 95 - 24 - 164/4.6=3, ~159=2, 152/2.5=2, 2174/7.2=2...(10) QD PHE 92 - HG3 GLN 359 OK 19 95 - 20 - 164/4.8=3, ~159=2, 152/2.5=2, 2174/7.3=2...(8) HE22 GLN 107 - HG3 GLN 359 OK 14 100 - 14 - 512/4.9=2, 1242=2, 503/4.0=1 HE22 GLN 107 - HG3 GLN 59 OK 14 100 - 14 - 512/5.1=2, 1242=2, 503/4.0=1 H PHE 50 - HG3 GLN 59 lone 2 97 - 2 - H PHE 50 - HG3 GLN 359 lone 2 97 - 2 - Peak 2218 from c13no.peaks (7.63, 2.45, 34.10 ppm; 3.99 A): 2 out of 14 assignments used, quality = 0.98: HE21 GLN 59 + HG3 GLN 59 OK 95 95 - 100 - 3.5=100 HE21 GLN 59 + HG3 GLN 359 OK 55 95 - 59 - 4.0/2200=9, 829/1.8=9, 1.7/2217=7, ~828=6...(19) H GLY 57 - HG3 GLN 59 OK 20 92 - 22 - 398/5.1=4, 399/3.5=4, 163/4.6=2, 8.4/1316=2...(9) H GLY 57 - HG3 GLN 359 OK 20 92 - 22 - 398/4.9=4, 399/3.5=4, 163/4.8=2, 8.3/2200=2...(8) HE21 GLN 101 - HG3 GLN 59 OK 16 97 - 17 - 1195/1.8=10, 166/3.5=2, 481/4.6=1 HE21 GLN 101 - HG3 GLN 359 OK 14 97 - 14 - 1195/1.8=10, 166/3.5=1, 481/4.8=1 HE21 GLN 64 - HG3 GLN 359 lone 8 81 - 10 - 916/7.5=1, 913=1, 1.7/922=1 HE21 GLN 64 - HG3 GLN 59 lone 8 81 - 10 - 916/7.7=1, 913=1, 1.7/922=1 H LEU 122 - HG3 GLN 59 lone 4 93 - 4 - H LEU 122 - HG3 GLN 359 lone 3 93 - 3 - H ALA 95 - HG3 GLN 59 lone 3 89 - 4 - 445/3.5=1 H ALA 95 - HG3 GLN 359 lone 3 89 - 3 - 445/3.5=1 H PHE 47 - HG3 GLN 359 lone 1 85 - 1 - H PHE 47 - HG3 GLN 59 lone 1 85 - 1 - Peak 2219 from c13no.peaks (8.51, 2.45, 34.10 ppm; 3.72 A): 7 out of 14 assignments used, quality = 0.94: H GLN 59 + HG3 GLN 59 OK 61 78 - 78 - 4.6=53, 2.9/1316=12, 835/1.8=11, 837/2.5=8...(14) H GLN 59 + HG3 GLN 359 OK 47 78 - 61 - 3.3/2200=10, 2.9/1316=9, 835/1.8=9, 2211/2.5=7...(20) H ALA 116 + HG3 GLN 59 OK 39 99 - 39 - 2.9/1622=6, 2223/1.8=6, 2211/2.5=4, 965/3.5=3...(13) H ALA 116 + HG3 GLN 359 OK 30 99 - 31 - 2.9/1622=6, 2223/1.8=4, 2211/2.5=4, 965/3.5=3...(8) H LEU 89 + HG3 GLN 59 OK 13 100 - 13 - 1129/1.8=4, 2211/2.5=1, 167/3.5=1, 165/3.5=1 H LEU 89 + HG3 GLN 359 OK 12 100 - 12 - 1129/1.8=3, 2211/2.5=1 H LEU 68 + HG3 GLN 359 OK 10 100 - 10 - 2223/1.8=2, 2211/2.5=1, 4.7/2220=1, 959/4.9=1 H LEU 68 - HG3 GLN 59 lone 10 100 - 10 - 2223/1.8=2, 2211/2.5=1, 4.7/2220=1 H GLN 101 - HG3 GLN 59 lone 8 92 - 9 - 1129/1.8=3, 165/3.5=1, 167/3.5=1 H GLN 101 - HG3 GLN 359 lone 7 92 - 8 - 1129/1.8=2, 165/3.5=1, 167/3.5=1 H SER 79 - HG3 GLN 359 lone 3 60 - 5 - 1031=1, 325/3.5=1, 324/3.5=1 H GLY 127 - HG3 GLN 59 lone 3 78 - 4 - H SER 79 - HG3 GLN 59 lone 3 60 - 5 - 1031=1, 325/3.5=1, 324/3.5=1 H GLY 127 - HG3 GLN 359 lone 3 78 - 3 - Peak 2220 from c13no.peaks (8.60, 2.45, 34.10 ppm; 4.14 A): 6 out of 8 assignments used, quality = 0.88: H GLU 60 + HG3 GLN 59 OK 65 87 - 75 - 5.1=54, 3.6/1316=13, 2212/2.5=12, 4.6/2219=6...(14) H GLU 60 + HG3 GLN 359 OK 39 87 - 45 - 3.6/1316=10, 4.0/2200=10, 2212/2.5=7, 4.6/2219=4...(15) H GLN 105 + HG3 GLN 59 OK 15 85 - 17 - 2212/2.5=2, 3.6/3588=2, 3.0/2203=2, 3.2/2202=1 H GLN 105 + HG3 GLN 359 OK 14 85 - 16 - 2212/2.5=2, 3.6/3588=2, 3.0/2203=2, 3.2/2202=1 H CYS 69 + HG3 GLN 359 OK 11 99 - 11 - 986/1.8=3, 2212/2.5=2, ~204=1 H CYS 69 + HG3 GLN 59 OK 11 99 - 11 - 986/1.8=3, 2212/2.5=2, ~204=1 H GLY 39 - HG3 GLN 59 lone 5 87 - 5 - H GLY 39 - HG3 GLN 359 lone 5 87 - 5 - Peak 2221 from c13no.peaks (6.90, 2.50, 34.10 ppm; 4.48 A): 2 out of 10 assignments used, quality = 0.99: HE22 GLN 59 + HG2 GLN 59 OK 98 98 - 100 - 3.5=100 HE22 GLN 59 + HG2 GLN 359 OK 64 98 - 66 - 4.0/132=12, 1.7/2222=9, 828=9, ~2218=7...(20) QD PHE 92 - HG2 GLN 59 OK 22 95 - 23 - 164/4.6=2, ~159=2, 152/2.5=2, 2174/7.2=2...(9) HZ PHE 92 - HG2 GLN 359 OK 22 95 - 23 - 116/6.9=5, 170/2.5=3, 168/7.3=3, 117/4.0=3...(9) HZ PHE 92 - HG2 GLN 59 OK 22 95 - 23 - 116/7.1=5, 170/2.5=3, 168/7.2=3, 117/4.0=3...(8) QD PHE 92 - HG2 GLN 359 OK 19 95 - 20 - 164/4.8=2, ~159=2, 152/2.5=2, 2174/7.3=2...(8) HE22 GLN 107 - HG2 GLN 59 OK 10 100 - 10 - 512/5.1=2, 1242/1.8=2, 503/4.0=1 HE22 GLN 107 - HG2 GLN 359 OK 10 100 - 10 - 512/4.9=2, 1242/1.8=2, 503/4.0=1 H PHE 50 - HG2 GLN 59 lone 2 97 - 2 - H PHE 50 - HG2 GLN 359 lone 2 97 - 2 - Peak 2222 from c13no.peaks (7.63, 2.50, 34.10 ppm; 3.96 A): 2 out of 14 assignments used, quality = 0.97: HE21 GLN 59 + HG2 GLN 59 OK 95 95 - 100 - 3.5=100 HE21 GLN 59 + HG2 GLN 359 OK 52 95 - 56 - 4.0/132=9, 829=8, 1.7/828=8, ~2217=5...(18) H GLY 57 - HG2 GLN 59 OK 20 92 - 22 - 398/5.1=4, 399/3.5=4, 163/4.6=2, 8.4/129=2...(9) H GLY 57 - HG2 GLN 359 OK 20 92 - 22 - 398/4.9=4, 399/3.5=4, 163/4.8=2, 8.3/132=2...(8) HE21 GLN 101 - HG2 GLN 59 OK 18 97 - 18 - 1195=11, 166/3.5=2, 481/4.6=1 HE21 GLN 101 - HG2 GLN 359 OK 15 97 - 15 - 1195=10, 166/3.5=1, 481/4.8=1 HE21 GLN 64 - HG2 GLN 359 poor 8 81 - 10 - 916/7.5=1, 913/1.8=1 HE21 GLN 64 - HG2 GLN 59 poor 8 81 - 10 - 913/1.8=1, 916/7.7=1 H LEU 122 - HG2 GLN 59 lone 3 93 - 4 - H ALA 95 - HG2 GLN 59 lone 3 89 - 4 - 445/3.5=1 H LEU 122 - HG2 GLN 359 lone 3 93 - 3 - H ALA 95 - HG2 GLN 359 lone 3 89 - 3 - 445/3.5=1 H PHE 47 - HG2 GLN 59 lone 1 85 - 1 - H PHE 47 - HG2 GLN 359 lone 1 85 - 1 - Peak 2223 from c13no.peaks (8.52, 2.50, 34.10 ppm; 3.80 A): 9 out of 14 assignments used, quality = 0.94: H GLN 59 + HG2 GLN 59 OK 50 63 - 79 - 4.6=56, 2.9/129=13, 2219/1.8=9, ~1316=8...(14) H ALA 116 + HG2 GLN 59 OK 40 96 - 42 - 2219/1.8=6, ~1622=5, 2.9/2206=5, ~2205=3...(14) H GLN 59 + HG2 GLN 359 OK 39 63 - 62 - 3.3/132=11, 2.9/129=10, 835=8, 2219/1.8=7...(20) H ALA 116 + HG2 GLN 359 OK 31 96 - 33 - ~1622=5, 2219/1.8=5, 2.9/2206=4, 2211/2.5=3...(9) H LEU 89 + HG2 GLN 59 OK 17 97 - 17 - 1129=5, 2219/1.8=2, 2211/2.5=1 H LEU 89 + HG2 GLN 359 OK 14 97 - 15 - 1129=4, 2219/1.8=2 H LEU 68 + HG2 GLN 59 OK 12 100 - 12 - 2219/1.8=1, 4.7/2224=1, 4.8/2499=1 H LEU 68 + HG2 GLN 359 OK 12 100 - 12 - 2219/1.8=2, 4.7/2224=1, 959/4.9=1, 4.8/2499=1 H GLN 101 + HG2 GLN 59 OK 11 81 - 13 - 1129=3, 6.9/1195=3, 2219/1.8=1 H GLN 101 - HG2 GLN 359 poor 9 81 - 12 - 1129=3, 6.9/1195=3, 2219/1.8=1 H SER 79 - HG2 GLN 359 lone 5 76 - 6 - 1031/1.8=2, 325/3.5=1, 324/3.5=1 H SER 79 - HG2 GLN 59 lone 5 76 - 6 - 1031/1.8=2, 325/3.5=1, 324/3.5=1 H GLY 127 - HG2 GLN 59 lone 2 63 - 4 - H GLY 127 - HG2 GLN 359 lone 2 63 - 3 - Peak 2224 from c13no.peaks (8.60, 2.50, 34.10 ppm; 4.31 A): 5 out of 12 assignments used, quality = 0.81: H GLU 60 + HG2 GLN 59 OK 58 73 - 79 - 5.1=61, 3.6/129=14, 2212/2.5=9, 4.6/835=8...(14) H GLU 60 + HG2 GLN 359 OK 33 73 - 46 - 3.6/129=11, 4.0/132=11, 4.6/835=7, 2212/2.5=5...(15) H CYS 69 + HG2 GLN 359 OK 13 93 - 14 - 986=3, 3.0/204=2, 987/2.5=1, 5.2/2499=1 H CYS 69 + HG2 GLN 59 OK 13 93 - 13 - 986=3, 3.0/204=2, 987/2.5=1, 5.2/2499=1 H GLN 105 + HG2 GLN 59 OK 10 71 - 14 - 2212/2.5=2, 3.0/2204=2, ~2203=1, 3.2/2201=1 H GLN 105 - HG2 GLN 359 poor 9 71 - 13 - 2212/2.5=2, 3.0/2204=2, ~2203=1 H LEU 65 - HG2 GLN 359 lone 4 68 - 5 - 3665/8.7=1 H GLY 39 - HG2 GLN 59 lone 4 73 - 5 - H GLY 39 - HG2 GLN 359 lone 4 73 - 5 - H LEU 65 - HG2 GLN 59 lone 3 68 - 5 - HE ARG 44 - HG2 GLN 359 lone 1 57 - 1 - HE ARG 44 - HG2 GLN 59 lone 0 57 - 1 - Peak 2225 from c13no.peaks (1.56, 4.22, 59.32 ppm; 3.27 A): 0 out of 24 assignments used, low quality = 0.45: QB ALA 63 - HA GLU 360 OK 16 97 - 16 - 2.9/389=5, 863/3.0=3, 2234/3.0=2, 3.6/2247=1 QB ALA 63 - HA GLU 60 OK 15 97 - 16 - 2.9/389=5, 863/3.0=3, 2234/3.0=2, 5.8/2247=2 QB ALA 63 - HA GLU 67 OK 12 86 - 14 - 2.9/389=2, ~214=1, 953/3.0=1, 2456/4.0=1 QB ALA 63 - HA GLU 367 OK 11 86 - 13 - 2.9/389=2, ~214=2, 953/3.0=1, 2456/3.8=1 HB3 LEU 122 - HA GLU 360 poor 10 97 - 10 - 2234/3.0=3, 2232/4.0=2, 863/3.0=2 HB3 LEU 122 - HA GLU 60 lone 9 97 - 10 - 2234/3.0=3, 2232/4.2=2, 863/3.0=2 HG12 ILE 100 - HA GLU 367 lone 5 74 - 7 - 953/3.0=1 HG12 ILE 100 - HA GLU 67 lone 5 74 - 7 - 953/3.0=1 HB3 LEU 122 - HA GLU 367 lone 5 86 - 5 - HB3 LEU 122 - HA GLU 67 lone 5 86 - 5 - HG12 ILE 100 - HA GLU 360 lone 4 87 - 5 - 2234/3.0=1 HG12 ILE 100 - HA GLU 60 lone 4 87 - 4 - 2234/3.0=1 HB2 LEU 96 - HA GLU 360 lone 4 92 - 4 - 863/3.0=1 QG ARG 74 - HA GLU 367 lone 4 54 - 6 - QG ARG 74 - HA GLU 360 lone 3 65 - 5 - 2234/3.0=1, 2232/4.0=1 HB2 LEU 96 - HA GLU 60 lone 3 92 - 4 - 863/3.0=1 QG ARG 74 - HA GLU 67 lone 3 54 - 6 - QG ARG 74 - HA GLU 60 lone 3 65 - 5 - 2234/3.0=1 HB2 LEU 96 - HA GLU 67 lone 2 79 - 3 - HB2 LEU 96 - HA GLU 367 lone 2 79 - 3 - ?HB3 LEU 73 - HA GLU 360 lone 0 54 - 1 - ?HB3 LEU 73 - HA GLU 60 lone 0 54 - 1 - ?HB3 LEU 73 - HA GLU 67 lone 0 44 - 1 - ?HB3 LEU 73 - HA GLU 367 lone 0 44 - 1 - Peak 2226 from c13no.peaks (4.23, 2.35, 36.69 ppm; 3.43 A): 6 out of 28 assignments used, quality = 0.94: HA GLU 60 + HG3 GLU 60 OK 75 98 - 77 - 4.2=55, 135/1.8=11, ~138=7, 136/3.0=7...(15) HA GLU 60 + HG3 GLU 360 OK 38 98 - 40 - 1324=8, 135/1.8=5, 3.0/2239=4, 1323/3.0=4...(15) HA THR 56 + HG3 GLU 360 OK 30 81 - 38 - 3.2/2229=6, 3.0/2105=5, 2108=5, ~2104=4...(15) HA THR 56 + HG3 GLU 60 OK 30 81 - 38 - 3.2/2229=6, 3.0/2105=5, 2108=5, ~2104=4...(15) HA3 GLY 57 + HG3 GLU 360 OK 13 73 - 18 - 2.9/824=4, 5.4/2108=4, 5.7/2229=3, 5.7/2105=3...(7) HA3 GLY 57 + HG3 GLU 60 OK 13 73 - 18 - 2.9/824=4, 5.4/2108=3, 5.7/2229=3, 5.7/2105=3 HA GLU 67 - HG3 GLU 360 poor 8 83 - 10 - 1324=2, 135/1.8=1, 1323/3.0=1 HA GLU 67 - HG3 GLU 60 lone 8 83 - 10 - 1324=2, 135/1.8=1 HA ALA 117 - HG3 GLU 360 lone 4 98 - 4 - 3.6/2240=1 HA ALA 117 - HG3 GLU 60 lone 4 98 - 4 - 3.6/2240=1 HA2 GLY 39 - HG3 GLU 360 lone 3 81 - 4 - HA2 GLY 39 - HG3 GLU 60 lone 3 81 - 4 - HA GLU 53 - HG3 GLU 360 lone 3 100 - 3 - HA GLU 53 - HG3 GLU 60 lone 3 100 - 3 - HA THR 56 - QG GLU 399 lone 2 67 - 2 - HA2 GLY 39 - QG GLU 399 lone 2 67 - 2 - HA THR 56 - QG GLU 99 lone 2 67 - 2 - HA2 GLY 39 - QG GLU 99 lone 2 67 - 2 - HA GLU 67 - QG GLU 399 lone 2 69 - 2 - HA GLU 67 - QG GLU 99 lone 1 69 - 2 - HA GLU 60 - QG GLU 399 lone 1 86 - 2 - HA GLU 60 - QG GLU 99 lone 1 86 - 2 - HA3 GLY 57 - QG GLU 399 lone 1 60 - 1 - HA3 GLY 57 - QG GLU 99 lone 1 60 - 1 - HA ALA 117 - QG GLU 399 lone 1 86 - 1 - HA ALA 117 - QG GLU 99 lone 1 86 - 1 - HA GLU 53 - QG GLU 399 lone 0 90 - 1 - HA GLU 53 - QG GLU 99 lone 0 90 - 0 - Peak 2227 from c13no.peaks (4.23, 2.41, 36.69 ppm; 3.38 A): 6 out of 14 assignments used, quality = 0.94: HA GLU 60 + HG2 GLU 60 OK 77 100 - 77 - 4.2=53, 3.0/138=14, 1324/1.8=11, 3.0/2245=9...(14) HA GLU 60 + HG2 GLU 360 OK 40 100 - 40 - 135=7, 1324/1.8=6, 3.0/2245=6, 1323/3.0=4...(17) HA THR 56 + HG2 GLU 360 OK 24 65 - 36 - 3.0/2104=6, 3.2/2231=6, 2108/1.8=4, ~2229=4...(15) HA THR 56 + HG2 GLU 60 OK 23 65 - 36 - 3.0/2104=6, 3.2/2231=6, 2108/1.8=4, ~2229=4...(15) HA3 GLY 57 + HG2 GLU 60 OK 14 87 - 16 - 5.7/2104=3, ~824=3, 5.7/2231=3, 2228/3.0=1 HA3 GLY 57 + HG2 GLU 360 OK 14 87 - 16 - 5.7/2104=3, ~824=3, 5.7/2231=3, 2228/3.0=1 HA GLU 67 - HG2 GLU 360 poor 10 93 - 11 - 135=2, 1324/1.8=1, 2.5/138=1, 1323/3.0=1 HA GLU 67 - HG2 GLU 60 poor 10 93 - 10 - 135=2, 1324/1.8=1, 2.5/138=1 HA ALA 117 - HG2 GLU 360 lone 6 92 - 6 - 3.6/2243=2, 4.3/1622=1 HA ALA 117 - HG2 GLU 60 lone 6 92 - 6 - 3.6/2243=2, 4.3/1622=1 HA2 GLY 39 - HG2 GLU 360 lone 4 92 - 4 - 2.9/2245=1 HA2 GLY 39 - HG2 GLU 60 lone 4 92 - 4 - 2.9/2245=1 HA GLU 53 - HG2 GLU 360 lone 3 99 - 3 - HA GLU 53 - HG2 GLU 60 lone 3 99 - 3 - Peak 2228 from c13no.peaks (4.23, 2.00, 29.34 ppm; 3.24 A): 1 out of 28 assignments used, quality = 1.00: HA GLU 60 + HB3 GLU 60 OK 100 100 - 100 - 3.0=100 HA GLU 60 - HB3 GLU 360 OK 40 100 - 41 - 1323=7, 3.0/2251=6, 2227/3.0=4, 1324/3.0=4...(16) HA THR 56 - HB3 GLU 360 OK 23 65 - 35 - 3.2/2233=5, 2108/3.0=3, 3.0/2102=3, ~2104=2...(18) HA THR 56 - HB3 GLU 60 OK 22 65 - 34 - 3.2/2233=5, 2108/3.0=3, 3.0/2102=3, ~2104=2...(18) HA3 GLY 57 - HB3 GLU 60 OK 15 87 - 17 - 5.7/2233=2, 2.9/822=2, ~824=2, 2227/3.0=1...(8) HA3 GLY 57 - HB3 GLU 360 OK 15 87 - 17 - 5.7/2233=2, 2.9/822=2, ~824=2, 2227/3.0=1...(8) HA GLU 67 - HB3 GLU 360 OK 10 93 - 11 - 1323=2, 2227/3.0=1 HA GLU 67 - HB3 GLU 60 poor 10 93 - 11 - 1323=2 HA ALA 117 - HB3 GLU 360 lone 5 92 - 6 - HA ALA 117 - HB3 GLU 60 lone 5 92 - 6 - HA2 GLY 39 - HB3 GLU 360 lone 5 92 - 6 - 2.9/2251=1 HA2 GLY 39 - HB3 GLU 60 lone 5 92 - 5 - 2.9/2251=1 HA GLU 53 - HB3 GLU 360 lone 5 99 - 5 - HA GLU 53 - HB3 GLU 60 lone 4 99 - 5 - HA ALA 117 - HB2 GLU 381 lone 2 86 - 2 - HA ALA 117 - HB2 GLU 81 lone 2 86 - 2 - HA THR 56 - HB2 GLU 381 lone 1 60 - 2 - HA GLU 53 - HB2 GLU 381 lone 1 95 - 1 - HA THR 56 - HB2 GLU 81 lone 1 60 - 2 - HA GLU 60 - HB2 GLU 381 lone 1 97 - 1 - HA GLU 53 - HB2 GLU 81 lone 1 95 - 1 - HA GLU 60 - HB2 GLU 81 lone 1 97 - 1 - HA3 GLY 57 - HB2 GLU 381 lone 1 81 - 1 - HA3 GLY 57 - HB2 GLU 81 lone 1 81 - 1 - HA GLU 67 - HB2 GLU 381 lone 1 88 - 1 - HA GLU 67 - HB2 GLU 81 lone 1 88 - 1 - HA2 GLY 39 - HB2 GLU 381 lone 0 86 - 0 - HA2 GLY 39 - HB2 GLU 81 lone 0 86 - 0 - Peak 2229 from c13no.peaks (1.29, 2.35, 36.69 ppm; 3.83 A): 6 out of 16 assignments used, quality = 0.92: QG2 THR 56 + HG3 GLU 360 OK 60 97 - 61 - 2231/1.8=11, 1765=10, 2233/3.0=8, 2.1/2105=8...(18) QG2 THR 56 + HG3 GLU 60 OK 59 97 - 61 - 2231/1.8=11, 1765=9, 2.1/2105=8, 2233/3.0=8...(18) ?HB3 LEU 73 + HG3 GLU 360 OK 19 89 - 21 - 2231/1.8=5, 2233/3.0=4, 865/4.8=3, 2236/3.0=3...(7) ?HB3 LEU 73 + HG3 GLU 60 OK 18 89 - 20 - 2231/1.8=4, 2233/3.0=4, 865/4.8=3, 2236/3.0=3...(7) HB3 LEU 62 + HG3 GLU 360 OK 16 81 - 19 - 2231/1.8=3, 3.8/2241=3, 894/5.4=3, 2233/3.0=2...(7) HB3 LEU 62 + HG3 GLU 60 OK 15 81 - 19 - 3.8/2241=3, 2231/1.8=3, 894/5.2=3, 1600/6.4=2...(7) HG3 GLN 91 - HG3 GLU 360 lone 6 93 - 6 - 2231/1.8=1 HG3 GLN 91 - HG3 GLU 60 lone 5 93 - 5 - QG2 THR 56 - QG GLU 399 lone 4 85 - 5 - 1771/4.2=1 QG2 THR 56 - QG GLU 99 lone 4 85 - 5 - 1771/4.3=1 HB3 LEU 62 - QG GLU 399 lone 2 67 - 2 - ~2036=1 HB3 LEU 62 - QG GLU 99 lone 2 67 - 2 - ~2036=1 HG3 GLN 91 - QG GLU 399 lone 1 80 - 1 - HG3 GLN 91 - QG GLU 99 lone 1 80 - 1 - ?HB3 LEU 73 - QG GLU 99 lone 0 75 - 1 - ?HB3 LEU 73 - QG GLU 399 lone 0 75 - 1 - Peak 2230 from c13no.peaks (1.58, 2.35, 36.69 ppm; 3.68 A): 4 out of 24 assignments used, quality = 0.74: HG12 ILE 100 + QG GLU 99 OK 38 90 - 42 - 7.4=12, 3492/4.3=5, 3482/6.1=5, 3476/2.1=3...(16) HG12 ILE 100 + QG GLU 399 OK 36 90 - 40 - 3492/4.2=4, 3482/5.9=4, 3477=3, 3476/2.1=3...(21) HB3 LEU 122 + HG3 GLU 360 OK 19 96 - 20 - 2232/1.8=7, 2234/3.0=4, 4.6/2240=3, 4.0/2238=2...(7) HB3 LEU 122 + HG3 GLU 60 OK 18 96 - 19 - 2232/1.8=7, 2234/3.0=4, 4.6/2240=3, 4.0/2238=2...(6) QG ARG 74 - HG3 GLU 360 lone 10 100 - 10 - 2232/1.8=4, 2234/3.0=2 QG ARG 74 - HG3 GLU 60 lone 9 100 - 9 - 2232/1.8=4, 2234/3.0=2 HG12 ILE 100 - HG3 GLU 360 lone 8 100 - 8 - 2232/1.8=3, 2234/3.0=2 HG12 ILE 100 - HG3 GLU 60 lone 8 100 - 8 - 2232/1.8=3, 2234/3.0=2 QG ARG 74 - QG GLU 399 lone 8 89 - 9 - QG ARG 74 - QG GLU 99 lone 8 89 - 9 - QG ARG 66 - HG3 GLU 360 lone 5 97 - 5 - 2232/1.8=2 QG ARG 66 - HG3 GLU 60 lone 5 97 - 5 - 2232/1.8=2 HB3 LEU 122 - QG GLU 99 lone 4 83 - 5 - HB3 LEU 122 - QG GLU 399 lone 4 83 - 5 - QG ARG 66 - QG GLU 99 lone 3 85 - 4 - QG ARG 66 - QG GLU 399 lone 3 85 - 4 - QB ALA 43 - HG3 GLU 60 lone 2 63 - 2 - QB ALA 43 - HG3 GLU 360 lone 2 63 - 2 - ?HB3 LEU 73 - HG3 GLU 360 lone 1 51 - 1 - ?HB3 LEU 73 - HG3 GLU 60 lone 1 51 - 1 - QB ALA 43 - QG GLU 99 lone 1 51 - 1 - QB ALA 43 - QG GLU 399 lone 1 51 - 1 - ?HB3 LEU 73 - QG GLU 99 lone 0 41 - 0 - ?HB3 LEU 73 - QG GLU 399 lone 0 41 - 0 - Peak 2231 from c13no.peaks (1.29, 2.41, 36.69 ppm; 3.88 A): 6 out of 8 assignments used, quality = 0.90: QG2 THR 56 + HG2 GLU 360 OK 55 97 - 57 - 2229/1.8=11, 2.1/2104=10, 2233/3.0=8, ~2105=6...(17) QG2 THR 56 + HG2 GLU 60 OK 54 97 - 56 - 2229/1.8=11, 2.1/2104=10, 2233/3.0=8, ~2105=6...(18) ?HB3 LEU 73 + HG2 GLU 360 OK 18 89 - 21 - 2229/1.8=4, 2233/3.0=4, 865/4.8=3, 2236/3.0=3...(7) ?HB3 LEU 73 + HG2 GLU 60 OK 17 89 - 19 - 2229/1.8=4, 2233/3.0=4, 865/4.8=3, 2236/3.0=3...(7) HB3 LEU 62 + HG2 GLU 60 OK 17 81 - 21 - 3.8/2244=6, 894/5.2=3, 2229/1.8=3, 1600/6.4=2...(7) HB3 LEU 62 + HG2 GLU 360 OK 16 81 - 20 - 3.8/2244=4, 894/5.4=3, 2229/1.8=3, 2233/3.0=2...(6) HG3 GLN 91 - HG2 GLU 360 lone 5 93 - 5 - 2229/1.8=1 HG3 GLN 91 - HG2 GLU 60 lone 5 93 - 5 - Peak 2232 from c13no.peaks (1.58, 2.41, 36.69 ppm; 3.99 A): 0 out of 12 assignments used, low quality = 0.35: HB3 LEU 122 - HG2 GLU 360 OK 20 96 - 21 - 2234/3.0=5, 2230/1.8=4, 4.6/2243=4, 4.0/2242=3...(7) HB3 LEU 122 - HG2 GLU 60 OK 19 96 - 20 - 2234/3.0=5, 2230/1.8=4, 4.6/2243=3, 4.0/2242=3...(7) QG ARG 74 - HG2 GLU 360 lone 10 100 - 10 - 2234/3.0=3, 2230/1.8=2, 6.6/2231=1 QG ARG 74 - HG2 GLU 60 lone 9 100 - 9 - 2234/3.0=2, 2230/1.8=2 HG12 ILE 100 - HG2 GLU 360 lone 7 100 - 7 - 2234/3.0=2, 2230/1.8=2 HG12 ILE 100 - HG2 GLU 60 lone 7 100 - 7 - 2234/3.0=2, 2230/1.8=2 QG ARG 66 - HG2 GLU 360 lone 4 97 - 4 - 2230/1.8=1 QG ARG 66 - HG2 GLU 60 lone 4 97 - 4 - 2230/1.8=1 QB ALA 43 - HG2 GLU 360 lone 2 63 - 3 - QB ALA 43 - HG2 GLU 60 lone 2 63 - 3 - ?HB3 LEU 73 - HG2 GLU 360 lone 1 51 - 1 - ?HB3 LEU 73 - HG2 GLU 60 lone 1 51 - 1 - Peak 2233 from c13no.peaks (1.29, 2.00, 29.34 ppm; 3.86 A): 6 out of 16 assignments used, quality = 0.92: QG2 THR 56 + HB3 GLU 360 OK 59 97 - 61 - 2231/3.0=8, 2229/3.0=8, 1767=7, 2236/1.8=7...(22) QG2 THR 56 + HB3 GLU 60 OK 58 97 - 60 - 2231/3.0=8, 2229/3.0=8, 1767=7, 2236/1.8=7...(22) ?HB3 LEU 73 + HB3 GLU 360 OK 21 89 - 23 - 2231/3.0=4, 865/4.1=4, 2229/3.0=4, 2236/1.8=3...(7) ?HB3 LEU 73 + HB3 GLU 60 OK 19 89 - 21 - 2231/3.0=4, 865/4.0=4, 2229/3.0=3, 2236/1.8=3...(7) HB3 LEU 62 + HB3 GLU 360 OK 18 81 - 22 - 894/4.2=4, 1600/5.5=3, 2465/1.8=3, 2231/3.0=2...(11) HB3 LEU 62 + HB3 GLU 60 OK 14 81 - 17 - 894/4.2=4, 1600/5.7=3, 2231/3.0=3, 2465/1.8=2...(7) HG3 GLN 91 - HB3 GLU 360 lone 6 93 - 7 - HG3 GLN 91 - HB3 GLU 60 lone 5 93 - 5 - QG2 THR 56 - HB2 GLU 381 lone 4 93 - 4 - QG2 THR 56 - HB2 GLU 81 lone 4 93 - 4 - HB3 LEU 62 - HB2 GLU 381 lone 1 75 - 1 - HB3 LEU 62 - HB2 GLU 81 lone 1 75 - 1 - HG3 GLN 91 - HB2 GLU 381 lone 1 88 - 1 - HG3 GLN 91 - HB2 GLU 81 lone 1 88 - 1 - ?HB3 LEU 73 - HB2 GLU 381 lone 1 83 - 1 - ?HB3 LEU 73 - HB2 GLU 81 lone 1 83 - 1 - Peak 2234 from c13no.peaks (1.57, 2.00, 29.34 ppm; 3.65 A): 0 out of 24 assignments used, low quality = 0.44: HB3 LEU 122 - HB3 GLU 360 OK 17 99 - 17 - 2232/3.0=6, 2230/3.0=3, 2235/1.8=2, 2225/3.0=2...(6) HB3 LEU 122 - HB3 GLU 60 OK 16 99 - 16 - 2232/3.0=5, 2230/3.0=3, 2235/1.8=2, 2225/3.0=2...(6) QB ALA 63 - HB3 GLU 60 OK 11 68 - 16 - 2225/3.0=3, 863/4.0=3, ~389=2, 2235/1.8=2...(6) QB ALA 63 - HB3 GLU 360 OK 10 68 - 15 - 2225/3.0=3, 863/4.1=3, ~389=2, 2235/1.8=1 QG ARG 74 - HB3 GLU 360 lone 9 97 - 9 - 2232/3.0=3, 2230/3.0=1, 2235/1.8=1 QG ARG 74 - HB3 GLU 60 lone 8 97 - 9 - 2232/3.0=3, 2230/3.0=1, 2235/1.8=1 HG12 ILE 100 - HB3 GLU 360 lone 7 100 - 7 - 2232/3.0=2, 2230/3.0=1 HG12 ILE 100 - HB3 GLU 60 lone 7 100 - 6 - 2232/3.0=2, 2230/3.0=1 QG ARG 66 - HB3 GLU 60 lone 3 90 - 4 - 2232/3.0=1 QG ARG 66 - HB3 GLU 360 lone 3 90 - 4 - 2232/3.0=1 QG ARG 66 - HB2 GLU 381 lone 3 85 - 3 - QG ARG 66 - HB2 GLU 81 lone 3 85 - 3 - QG ARG 74 - HB2 GLU 381 lone 2 92 - 3 - QG ARG 74 - HB2 GLU 81 lone 2 92 - 2 - HG12 ILE 100 - HB2 GLU 381 lone 2 97 - 2 - HG12 ILE 100 - HB2 GLU 81 lone 1 97 - 2 - HB3 LEU 122 - HB2 GLU 381 lone 1 96 - 1 - HB3 LEU 122 - HB2 GLU 81 lone 1 96 - 1 - QB ALA 63 - HB2 GLU 81 lone 1 63 - 1 - QB ALA 63 - HB2 GLU 381 lone 1 63 - 1 - ?HB3 LEU 73 - HB3 GLU 360 lone 1 52 - 1 - ?HB3 LEU 73 - HB3 GLU 60 lone 1 52 - 1 - ?HB3 LEU 73 - HB2 GLU 81 lone 0 47 - 0 - ?HB3 LEU 73 - HB2 GLU 381 lone 0 47 - 0 - Peak 2235 from c13no.peaks (1.57, 2.12, 29.34 ppm; 3.63 A): 8 out of 36 assignments used, quality = 0.89: QG ARG 66 + QB GLU 67 OK 45 86 - 52 - 5.7=25, 4.2/951=7, ~952=5, 2456/2.5=5...(11) QG ARG 66 + QB GLU 367 OK 37 86 - 44 - 953/3.4=5, 4.2/951=4, 2456/2.5=4, 2410/5.2=4...(18) HB3 LEU 122 + HB2 GLU 360 OK 19 99 - 19 - 2232/3.0=6, 2234/1.8=6, 2230/3.0=3, 2225/3.0=2...(6) HB3 LEU 122 + HB2 GLU 60 OK 18 99 - 18 - 2234/1.8=5, 2232/3.0=5, 2230/3.0=3, 2225/3.0=2...(6) QB ALA 63 + HB3 GLN 64 OK 17 31 - 56 - 5.9=23, 911/4.0=11, 2326/3.0=6, 4.9/1340=5...(15) QB ALA 63 + QB GLU 367 OK 16 64 - 25 - 2456/2.5=2, 2225/2.5=2, 2459/2.5=2, 953/3.4=2...(11) QB ALA 63 + QB GLU 67 OK 16 64 - 25 - 2225/2.5=3, 2456/2.5=2, 2459/2.5=2, 953/3.4=2...(11) QB ALA 63 + HB2 GLU 60 OK 15 68 - 22 - 2234/1.8=4, 2225/3.0=3, 863/4.0=3, ~389=2...(9) QB ALA 63 - HB3 GLN 364 OK 14 31 - 46 - 911/3.7=7, 2326/3.0=6, 3.6/910=5, 934/4.2=4...(21) QB ALA 63 - HB2 GLU 360 OK 14 68 - 21 - 2234/1.8=3, 2225/3.0=3, 863/4.1=3, ~389=2...(7) QG ARG 74 - QB GLU 367 OK 12 93 - 13 - 4.1/2482=2, 2456/2.5=2, 2459/2.5=1, 953/3.4=1 QG ARG 74 - QB GLU 67 OK 12 93 - 13 - 4.1/2482=2, 2456/2.5=1, 2459/2.5=1, 953/3.4=1 HG12 ILE 100 - QB GLU 367 OK 11 98 - 11 - 953/3.4=2, 2456/2.5=1, 2459/2.5=1, 3493/4.0=1 QG ARG 74 - HB2 GLU 360 OK 11 97 - 11 - 2234/1.8=3, 2232/3.0=3, 2230/3.0=1 HG12 ILE 100 - QB GLU 67 OK 11 98 - 11 - 953/3.4=2, 2456/2.5=1, 2459/2.5=1, 3493/4.0=1 QG ARG 74 - HB2 GLU 60 OK 10 97 - 11 - 2234/1.8=3, 2232/3.0=3, 2230/3.0=1 QG ARG 66 - HB3 GLN 364 poor 9 45 - 20 - 2443/6.7=3, 2418/3.0=2, ~2421=2, ~2422=1...(10) HG12 ILE 100 - HB2 GLU 360 lone 8 100 - 8 - 2234/1.8=2, 2232/3.0=2, 2230/3.0=1 HB3 LEU 122 - QB GLU 367 lone 8 96 - 8 - 2225/2.5=1 HB3 LEU 122 - QB GLU 67 lone 8 96 - 8 - HG12 ILE 100 - HB2 GLU 60 lone 8 100 - 8 - 2234/1.8=2, 2232/3.0=2, 2230/3.0=1 QG ARG 66 - HB3 GLN 64 poor 7 45 - 15 - 2418/3.0=2, 6.6/932=2, 942/8.2=1, 4.2/951=1...(8) HB3 LEU 122 - HB3 GLN 364 poor 6 55 - 10 - 2326/3.0=2, ~2330=1, 3987/4.6=1, ~2349=1 QG ARG 66 - HB2 GLU 360 lone 5 90 - 6 - 2232/3.0=1, 2234/1.8=1 QG ARG 66 - HB2 GLU 60 lone 5 90 - 6 - 2232/3.0=1, 2234/1.8=1 HB3 LEU 122 - HB3 GLN 64 lone 5 55 - 9 - 2326/3.0=2, ~2330=1, 3987/4.6=1 QG ARG 74 - HB3 GLN 364 lone 3 51 - 6 - QG ARG 74 - HB3 GLN 64 lone 3 51 - 5 - HG12 ILE 100 - HB3 GLN 364 lone 2 56 - 3 - HG12 ILE 100 - HB3 GLN 64 lone 2 56 - 3 - ?HB3 LEU 73 - HB2 GLU 360 lone 1 52 - 1 - ?HB3 LEU 73 - HB2 GLU 60 lone 1 52 - 1 - ?HB3 LEU 73 - QB GLU 367 lone 0 48 - 1 - ?HB3 LEU 73 - QB GLU 67 lone 0 48 - 1 - ?HB3 LEU 73 - HB3 GLN 364 lone 0 23 - 1 - ?HB3 LEU 73 - HB3 GLN 64 lone 0 23 - 1 - Peak 2236 from c13no.peaks (1.29, 2.12, 29.34 ppm; 3.88 A): 5 out of 24 assignments used, quality = 0.91: QG2 THR 56 + HB2 GLU 360 OK 58 97 - 59 - 2233/1.8=10, 2231/3.0=8, 2229/3.0=8, 1776/4.1=7...(21) QG2 THR 56 + HB2 GLU 60 OK 57 97 - 58 - 2233/1.8=10, 2231/3.0=8, 2229/3.0=8, 1776/4.0=7...(21) ?HB3 LEU 73 + HB2 GLU 360 OK 22 89 - 25 - 2233/1.8=5, 2231/3.0=4, 865/4.1=4, 2229/3.0=4...(7) HB3 LEU 62 + HB2 GLU 360 OK 21 81 - 27 - 894/4.2=4, 2233/1.8=3, 1600/5.5=3, 2231/3.0=2...(12) ?HB3 LEU 73 + HB2 GLU 60 OK 20 89 - 22 - 2233/1.8=4, 2231/3.0=4, 865/4.0=4, 2229/3.0=3...(7) QG2 THR 56 - HB3 GLN 364 OK 19 52 - 36 - 1772/4.6=9, 1770/4.6=7, 1766=4, 1774/3.7=3...(10) HB3 LEU 62 - HB2 GLU 60 OK 18 81 - 23 - 894/4.2=4, 1600/5.7=3, 2231/3.0=3, 2233/1.8=2...(9) QG2 THR 56 - HB3 GLN 64 OK 18 52 - 35 - 1772/4.6=9, 1770/4.6=7, 1766=4, ~2330=3...(10) QG2 THR 56 - QB GLU 367 lone 8 94 - 9 - 1765/2.5=1, ~2105=1 QG2 THR 56 - QB GLU 67 lone 8 94 - 9 - 1765/2.5=1, ~2105=1 HG3 GLN 91 - HB2 GLU 360 lone 7 93 - 7 - 2233/1.8=1 HB3 LEU 62 - QB GLU 367 lone 7 76 - 9 - 4.6/897=1, ~2310=1 HB3 LEU 62 - QB GLU 67 lone 6 76 - 8 - 4.6/897=1, ~2310=1 HB3 LEU 62 - HB3 GLN 364 poor 6 39 - 17 - 1877/3.7=2, 4.6/897=2, 2271/8.7=2, 2264/8.7=2...(10) HG3 GLN 91 - HB2 GLU 60 lone 6 93 - 6 - HG3 GLN 91 - QB GLU 367 lone 5 89 - 5 - 3216/7.6=2, 3215/7.6=1 HB3 LEU 62 - HB3 GLN 64 poor 5 39 - 12 - 1877/4.0=2, 4.6/897=2, 3.8/881=1, ~2267=1...(6) HG3 GLN 91 - HB3 GLN 364 lone 4 48 - 8 - 3216/6.7=3, 3215/6.7=2 HG3 GLN 91 - QB GLU 67 lone 4 89 - 4 - 3216/8.4=2 HG3 GLN 91 - HB3 GLN 64 lone 3 48 - 7 - 3216/7.1=3, 3215/7.1=1 ?HB3 LEU 73 - HB3 GLN 364 lone 2 44 - 5 - ?HB3 LEU 73 - HB3 GLN 64 lone 2 44 - 4 - ?HB3 LEU 73 - QB GLU 367 lone 1 84 - 2 - ?HB3 LEU 73 - QB GLU 67 lone 1 84 - 2 - Peak 2237 from c13no.peaks (6.87, 2.35, 36.69 ppm; 4.71 A): 4 out of 12 assignments used, quality = 0.78: HE22 GLN 64 + HG3 GLU 360 OK 47 100 - 47 - 1.7/2238=14, ~2242=12, 923=7, ~916=5...(12) HE22 GLN 64 + HG3 GLU 60 OK 46 100 - 46 - 1.7/2238=13, ~2242=12, 923=7, ~916=5...(12) HE22 GLN 64 + QG GLU 399 OK 13 90 - 14 - 3430/7.8=4, 1.7/2238=3, 925/2.1=2, 394/3.4=2 HE22 GLN 64 + QG GLU 99 OK 12 90 - 13 - 3430/7.8=3, 1.7/2238=2, 925/2.1=2, 394/3.4=1 HZ PHE 92 - HG3 GLU 360 lone 6 73 - 8 - 171/6.5=1, ~156=1, 168/1.8=1 HZ PHE 92 - HG3 GLU 60 lone 6 73 - 8 - 171/6.4=2, ~156=1, 168/1.8=1 HZ PHE 92 - QG GLU 399 lone 3 60 - 6 - 3.8/142=2 HZ PHE 92 - QG GLU 99 lone 3 60 - 6 - 3.8/142=2 H PHE 50 - QG GLU 399 lone 3 53 - 5 - H PHE 50 - QG GLU 99 lone 2 53 - 5 - H PHE 50 - HG3 GLU 60 lone 1 65 - 1 - H PHE 50 - HG3 GLU 360 lone 1 65 - 1 - Peak 2238 from c13no.peaks (7.65, 2.35, 36.69 ppm; 4.19 A): 4 out of 12 assignments used, quality = 0.77: HE21 GLN 64 + HG3 GLU 360 OK 44 100 - 45 - 2242/1.8=14, 914=10, 1.7/2237=10, 916/3.0=6...(8) HE21 GLN 64 + HG3 GLU 60 OK 44 100 - 44 - 2242/1.8=13, 914=10, 1.7/2237=10, 916/3.0=6...(8) H LEU 122 + HG3 GLU 360 OK 14 98 - 15 - 2242/1.8=6, 4.5/2240=4, 4.0/2230=3 H LEU 122 + HG3 GLU 60 OK 14 98 - 14 - 2242/1.8=6, 4.5/2240=3, 4.0/2230=3 HE21 GLN 64 - QG GLU 399 lone 8 90 - 9 - 1.7/2237=3, 914=1, ~925=1 HE21 GLN 64 - QG GLU 99 lone 8 90 - 9 - 1.7/2237=3, 914=1, ~925=1 H LEU 122 - QG GLU 399 lone 3 86 - 4 - H LEU 122 - QG GLU 99 lone 3 86 - 4 - H PHE 47 - HG3 GLU 360 lone 2 100 - 2 - H PHE 47 - HG3 GLU 60 lone 2 100 - 2 - H PHE 47 - QG GLU 399 lone 1 90 - 1 - H PHE 47 - QG GLU 99 lone 1 90 - 1 - Peak 2239 from c13no.peaks (8.58, 2.35, 36.69 ppm; 4.06 A): 2 out of 16 assignments used, quality = 0.94: H GLU 60 + HG3 GLU 60 OK 86 100 - 86 - 4.8=59, 2245/1.8=15, 2251/3.0=14, 3.0/1324=11...(18) H GLU 60 + HG3 GLU 360 OK 55 100 - 56 - 2245/1.8=10, 2251/3.0=8, 172/5.4=6, 3.0/1324=6...(23) H GLN 105 - QG GLU 399 OK 17 89 - 20 - 3.6/3587=4, 495/4.2=3, 513/3.4=2, 516/8.4=2 H GLN 105 - HG3 GLU 360 OK 17 100 - 17 - 2245/1.8=3, 2251/3.0=2, 174/5.4=1, 3.6/3596=1...(6) H GLN 105 - HG3 GLU 60 OK 16 100 - 16 - 2245/1.8=3, 2251/3.0=2, 174/5.2=1, 2250/3.0=1 H GLN 105 - QG GLU 99 OK 16 89 - 18 - 3.6/3587=4, 495/4.3=3, 513/3.4=2, 516/8.7=2 H CYS 69 - HG3 GLU 360 OK 13 99 - 13 - 2245/1.8=2, 2251/3.0=2, 987/3.0=2 H CYS 69 - HG3 GLU 60 OK 12 99 - 12 - 2245/1.8=2, 2251/3.0=2, 987/3.0=2, 174/5.2=1 H GLY 39 - HG3 GLU 360 OK 11 100 - 11 - 2245/1.8=2, 2251/3.0=2, 638/4.0=2 H GLY 39 - HG3 GLU 60 OK 11 100 - 10 - 2245/1.8=2, 2251/3.0=1, 638/4.2=1 H GLY 39 - QG GLU 399 lone 7 90 - 8 - 114/8.4=2, 640/7.3=1 H GLY 39 - QG GLU 99 lone 7 90 - 8 - 114/8.3=2, 640/7.8=1 H GLU 60 - QG GLU 99 lone 3 90 - 3 - H GLU 60 - QG GLU 399 lone 3 90 - 3 - H CYS 69 - QG GLU 399 lone 2 89 - 2 - H CYS 69 - QG GLU 99 lone 2 89 - 2 - Peak 2240 from c13no.peaks (7.82, 2.35, 36.69 ppm; 4.12 A): 0 out of 16 assignments used, low quality = 0.38: H GLU 114 - HG3 GLU 360 OK 12 99 - 12 - 1276/1.8=4, 2252/3.0=3, 2249/3.0=2 H ARG 123 - HG3 GLU 360 OK 11 89 - 13 - 2252/3.0=3, 2249/3.0=2, 4.6/2230=2, 4.5/2238=2 H GLU 114 - HG3 GLU 60 OK 11 99 - 11 - 1276/1.8=4, 2252/3.0=3, 2249/3.0=2 H ARG 123 - HG3 GLU 60 OK 11 89 - 12 - 2252/3.0=3, 2249/3.0=2, 4.6/2230=2, 4.5/2238=2 H LEU 118 - HG3 GLU 360 lone 5 96 - 5 - 2252/3.0=1, 2249/3.0=1 H LEU 118 - HG3 GLU 60 lone 5 96 - 5 - 2252/3.0=1, 2249/3.0=1 H GLN 82 - HG3 GLU 360 lone 2 63 - 4 - 1057=1 H GLN 82 - HG3 GLU 60 lone 2 63 - 3 - 1057=1 H GLU 114 - QG GLU 399 lone 2 87 - 2 - H GLU 114 - QG GLU 99 lone 2 87 - 2 - H ARG 123 - QG GLU 399 lone 2 75 - 3 - H ARG 123 - QG GLU 99 lone 2 75 - 2 - H LEU 118 - QG GLU 399 lone 1 83 - 1 - H LEU 118 - QG GLU 99 lone 1 83 - 1 - H GLN 82 - QG GLU 399 lone 1 51 - 1 - H GLN 82 - QG GLU 99 lone 1 51 - 1 - Peak 2241 from c13no.peaks (8.10, 2.35, 36.69 ppm; 5.03 A): 6 out of 16 assignments used, quality = 0.92: H LEU 62 + HG3 GLU 60 OK 52 87 - 60 - 8.5=21, 2244/1.8=13, 177/5.2=10, 175/4.8=8...(12) H LEU 62 + HG3 GLU 360 OK 42 87 - 49 - 2244/1.8=10, 175/4.8=9, 177/5.4=8, 882/6.5=4...(16) H ALA 102 + QG GLU 399 OK 34 69 - 50 - 2033/3.4=9, 3437/6.6=6, 458/4.2=6, 467/7.4=5...(21) H ALA 102 + QG GLU 99 OK 30 69 - 44 - 2033/3.4=8, 3437/6.5=6, 467/7.0=6, 458/4.3=5...(17) H GLN 64 + HG3 GLU 360 OK 21 65 - 32 - 6.8/2237=5, 6.8/2238=5, 2244/1.8=4, 171/4.8=3...(12) H GLN 64 + HG3 GLU 60 OK 21 65 - 31 - 6.8/2237=5, 6.8/2238=5, 2244/1.8=4, 173/5.2=3...(11) H LEU 45 - HG3 GLU 360 lone 8 98 - 8 - 2244/1.8=2, 684/6.5=1, 171/4.8=1 H ALA 102 - HG3 GLU 360 lone 8 83 - 10 - 2244/1.8=1 H LEU 45 - HG3 GLU 60 lone 8 98 - 8 - 2244/1.8=2, 684/6.4=1 H ALA 102 - HG3 GLU 60 lone 8 83 - 9 - 2244/1.8=1 H LEU 62 - QG GLU 399 lone 4 73 - 5 - H LEU 62 - QG GLU 99 lone 4 73 - 5 - H GLN 64 - QG GLU 399 lone 2 53 - 4 - 6.8/2237=1 H GLN 64 - QG GLU 99 lone 2 53 - 4 - 6.8/2237=1 H LEU 45 - QG GLU 99 lone 2 86 - 3 - H LEU 45 - QG GLU 399 lone 2 86 - 2 - Peak 2242 from c13no.peaks (7.65, 2.41, 36.69 ppm; 4.05 A): 4 out of 6 assignments used, quality = 0.70: HE21 GLN 64 + HG2 GLU 360 OK 36 100 - 36 - 2238/1.8=11, ~2237=7, 916/3.0=6, ~923=5...(9) HE21 GLN 64 + HG2 GLU 60 OK 35 100 - 36 - 2238/1.8=11, ~2237=7, 916/3.0=6, ~923=5...(9) H LEU 122 + HG2 GLU 360 OK 15 98 - 15 - 4.0/2232=5, 4.5/2243=4, 2238/1.8=4 H LEU 122 + HG2 GLU 60 OK 15 98 - 15 - 4.0/2232=5, 4.5/2243=4, 2238/1.8=4 H PHE 47 - HG2 GLU 360 lone 2 100 - 2 - H PHE 47 - HG2 GLU 60 lone 2 100 - 2 - Peak 2243 from c13no.peaks (7.82, 2.41, 36.69 ppm; 3.90 A): 0 out of 8 assignments used, low quality = 0.43: H GLU 114 - HG2 GLU 360 OK 14 99 - 14 - 1276=4, 2252/3.0=3, 2249/3.0=2, 3.0/504=1 H GLU 114 - HG2 GLU 60 OK 14 99 - 14 - 1276=4, 2252/3.0=2, 2249/3.0=2, 3.0/504=1 H ARG 123 - HG2 GLU 360 OK 13 89 - 15 - 4.6/2232=4, 2252/3.0=3, 4.5/2242=3, 2249/3.0=2 H ARG 123 - HG2 GLU 60 OK 12 89 - 14 - 4.6/2232=4, 2252/3.0=3, 4.5/2242=3, 2249/3.0=2 H LEU 118 - HG2 GLU 360 lone 7 96 - 8 - 2252/3.0=1, 2249/3.0=1 H LEU 118 - HG2 GLU 60 lone 7 96 - 7 - 2252/3.0=1, 2249/3.0=1 H GLN 82 - HG2 GLU 360 lone 2 63 - 4 - 1057/1.8=1 H GLN 82 - HG2 GLU 60 lone 2 63 - 3 - 1057/1.8=1 Peak 2244 from c13no.peaks (8.10, 2.41, 36.69 ppm; 5.17 A): 4 out of 8 assignments used, quality = 0.82: H LEU 62 + HG2 GLU 60 OK 54 87 - 62 - 8.5=22, 177/5.2=11, 175/4.8=9, 2241/1.8=9...(14) H LEU 62 + HG2 GLU 360 OK 42 87 - 49 - 175/4.8=9, 177/5.4=9, 2241/1.8=7, 882/6.5=4...(17) H GLN 64 + HG2 GLU 360 OK 18 65 - 28 - 6.8/2242=7, 2241/1.8=3, 171/4.8=3, 173/5.4=3...(12) H GLN 64 + HG2 GLU 60 OK 18 65 - 28 - 6.8/2242=6, 2241/1.8=3, 173/5.2=3, 171/4.8=3...(12) H LEU 45 - HG2 GLU 360 lone 8 98 - 8 - 2241/1.8=1, 684/6.5=1, 171/4.8=1 H LEU 45 - HG2 GLU 60 lone 8 98 - 8 - 2241/1.8=1, 684/6.4=1, 171/4.8=1 H ALA 102 - HG2 GLU 360 lone 6 83 - 7 - 2241/1.8=1, 171/4.8=1 H ALA 102 - HG2 GLU 60 lone 6 83 - 7 - 2241/1.8=1 Peak 2245 from c13no.peaks (8.59, 2.41, 36.69 ppm; 3.98 A): 2 out of 8 assignments used, quality = 0.92: H GLU 60 + HG2 GLU 60 OK 83 97 - 85 - 4.8=55, 2251/3.0=14, 4.0/138=13, 3.0/2227=11...(19) H GLU 60 + HG2 GLU 360 OK 54 97 - 56 - 2251/3.0=8, 2239/1.8=7, 3.0/2227=6, 172/5.4=6...(26) H GLN 105 - HG2 GLU 360 OK 16 97 - 16 - 2251/3.0=2, 2239/1.8=2, 1215=2, 2250/3.0=1...(7) H GLN 105 - HG2 GLU 60 OK 15 97 - 16 - 2251/3.0=2, 2239/1.8=2, 1215=2, 3.0/460=1...(6) H CYS 69 - HG2 GLU 360 OK 11 100 - 11 - 2251/3.0=2, 2239/1.8=2, 987/3.0=2 H CYS 69 - HG2 GLU 60 OK 11 100 - 11 - 2239/1.8=2, 2251/3.0=2, 987/3.0=1 H GLY 39 - HG2 GLU 360 lone 10 97 - 10 - 2251/3.0=2, 2239/1.8=1, 638/4.0=1 H GLY 39 - HG2 GLU 60 lone 9 97 - 10 - 2251/3.0=1, 2239/1.8=1, 638/4.2=1 Peak 2246 from c13no.peaks (8.58, 4.22, 59.32 ppm; 3.58 A): 2 out of 16 assignments used, quality = 1.00: H GLU 60 + HA GLU 60 OK 100 100 - 100 - 3.0=100 H GLU 60 + HA GLU 360 OK 56 100 - 57 - 172/3.6=9, 830=9, 2251/3.0=7, 2245/4.0=5...(23) H CYS 69 - HA GLU 67 OK 34 89 - 39 - 6.5=16, 959/3.6=7, 987/2.5=4, 199/3.0=4...(10) H CYS 69 - HA GLU 367 OK 30 89 - 33 - 959/3.6=6, 199/3.0=4, 987/2.5=4, 2518/5.4=3...(12) H GLN 105 - HA GLU 360 OK 15 100 - 15 - 2251/3.0=2, 174/3.6=2, 2245/4.0=1, 2239/4.0=1 H GLN 105 - HA GLU 60 OK 14 100 - 14 - 2251/3.0=2, 174/3.6=2, 2245/4.2=1, 2239/4.2=1 H GLU 60 - HA GLU 367 OK 14 90 - 16 - 830=2, 959/3.6=1, 861/2.5=1 H GLY 39 - HA GLU 360 OK 14 100 - 14 - 638=3, 2251/3.0=1, 174/3.6=1 H GLU 60 - HA GLU 67 OK 14 90 - 15 - 830=2, 861/2.5=1, 959/3.6=1 H GLY 39 - HA GLU 60 OK 13 100 - 13 - 638=3, 2251/3.0=1 H CYS 69 - HA GLU 360 OK 13 99 - 13 - 2251/3.0=1, 174/3.6=1, 987/3.0=1, 2245/4.0=1 H CYS 69 - HA GLU 60 OK 13 99 - 13 - 2251/3.0=1, 174/3.6=1, 987/3.0=1 H GLY 39 - HA GLU 367 lone 9 90 - 10 - 638=2, 959/3.6=1 H GLY 39 - HA GLU 67 lone 9 90 - 9 - 638=2, 959/3.6=1 H GLN 105 - HA GLU 367 lone 6 90 - 7 - 495/3.0=1, 959/3.6=1 H GLN 105 - HA GLU 67 lone 6 90 - 6 - Peak 2247 from c13no.peaks (8.13, 4.22, 59.32 ppm; 4.20 A): 4 out of 20 assignments used, quality = 0.92: H LEU 62 + HA GLU 60 OK 63 99 - 64 - 6.8=23, 177/3.6=13, 175/3.0=10, 882/5.0=8...(18) H LEU 62 + HA GLU 360 OK 54 99 - 55 - 177/3.6=11, 175/3.0=10, 882/5.0=5, 4.6/389=5...(23) H GLN 64 + HA GLU 60 OK 31 100 - 31 - 4.6/389=5, 3.6/2225=4, 173/3.6=4, 1670/5.0=3...(10) H GLN 64 + HA GLU 360 OK 31 100 - 31 - 4.6/389=5, 3.6/2225=4, 173/3.6=4, 171/3.0=2...(10) H GLN 64 - HA GLU 67 OK 22 91 - 24 - 3.6/2225=3, ~214=3, 208/6.4=3, 910/2.5=2...(12) H GLN 64 - HA GLU 367 OK 20 91 - 22 - 3.6/2225=3, ~214=3, 910/2.5=3, 208/6.5=3...(10) H LEU 93 - HA GLU 360 OK 18 99 - 18 - 438/3.6=3, 1670/5.0=2, 1173/8.6=1, 171/3.0=1...(7) H LEU 93 - HA GLU 60 OK 17 99 - 17 - 438/3.6=3, 1670/5.0=2, 1173/8.6=1, 171/3.0=1...(7) H LEU 62 - HA GLU 67 OK 15 88 - 17 - 4.6/389=2, 5.8/2225=2, 208/6.4=2, 887/7.9=2...(6) H LEU 62 - HA GLU 367 OK 14 88 - 16 - 4.6/389=2, 208/6.5=2, 5.8/2225=2, 881/2.5=1...(6) H LEU 93 - HA GLU 67 OK 13 89 - 14 - 441/3.0=3, 764/8.3=1, 208/6.4=1, 2399/7.9=1 H LEU 93 - HA GLU 367 OK 12 89 - 14 - 441/3.0=3, 764/8.2=2, 208/6.5=1 H LEU 45 - HA GLU 360 lone 8 89 - 9 - 1670/5.0=1, 173/3.6=1 H LEU 45 - HA GLU 60 lone 7 89 - 8 - 1670/5.0=1, 173/3.6=1 H LEU 45 - HA GLU 67 lone 4 76 - 5 - 2513/6.4=1 H LEU 45 - HA GLU 367 lone 4 76 - 5 - 2513/6.0=1 HE1 HIS 51 - HA GLU 360 lone 2 57 - 3 - 4.2/67=2 HE1 HIS 51 - HA GLU 60 lone 2 57 - 3 - 4.2/67=1 HE1 HIS 51 - HA GLU 67 lone 1 47 - 2 - HE1 HIS 51 - HA GLU 367 lone 1 47 - 2 - Peak 2248 from c13no.peaks (7.77, 4.22, 59.32 ppm; 3.78 A): 6 out of 20 assignments used, quality = 0.95: H ALA 61 + HA GLU 60 OK 85 85 - 100 - 3.6=100 H ALA 61 + HA GLU 360 OK 38 85 - 45 - 174/3.0=9, 892/5.0=4, 4.6/830=4, 4.2/1323=4...(21) H ALA 117 + HA GLU 360 OK 15 97 - 15 - 3.7/1624=3, 578=2, 1299/8.6=2, 2213/5.6=1 H ALA 117 + HA GLU 60 OK 14 97 - 15 - 3.7/1624=3, 578=2, 1299/8.6=2, 2213/5.6=1 H ALA 61 + HA GLU 367 OK 11 72 - 15 - ~1668=2, ~2259=2, 891/2.5=1, ~952=1 H ALA 61 + HA GLU 67 OK 11 72 - 15 - ~1668=2, ~2259=2, 891/2.5=1 H GLU 90 - HA GLU 67 poor 8 64 - 13 - 402/3.0=2, 404/3.6=1, 1142/7.6=1 H GLY 94 - HA GLU 360 lone 8 100 - 8 - 1174/4.0=1 H GLY 94 - HA GLU 60 lone 7 100 - 7 - 1174/4.2=1 H ALA 117 - HA GLU 367 lone 7 86 - 8 - 533/3.6=1, 578=1 H GLU 90 - HA GLU 367 poor 7 64 - 11 - 402/3.0=2, 404/3.6=2, ~3205=1 H ALA 117 - HA GLU 67 lone 7 86 - 8 - 533/3.6=1, 578=1 H VAL 77 - HA GLU 360 lone 6 97 - 6 - 1015/4.0=1 H VAL 77 - HA GLU 60 lone 5 97 - 5 - 1015/4.2=1 H GLY 94 - HA GLU 367 lone 4 90 - 4 - H VAL 77 - HA GLU 367 lone 4 85 - 4 - 1015/3.8=1 H GLY 94 - HA GLU 67 lone 4 90 - 4 - H GLU 90 - HA GLU 60 lone 3 76 - 5 - H VAL 77 - HA GLU 67 lone 3 85 - 4 - 1015/4.0=1 H GLU 90 - HA GLU 360 lone 3 76 - 4 - Peak 2249 from c13no.peaks (7.81, 2.12, 29.34 ppm; 3.79 A): 6 out of 24 assignments used, quality = 0.86: H ALA 61 + HB2 GLU 60 OK 62 71 - 87 - 4.2=75, 2252/1.8=14, 172/4.0=9, 5.2/138=8...(11) H ALA 61 + HB2 GLU 360 OK 28 71 - 40 - 172/4.1=8, 2252/1.8=6, 891=4, 1669/5.5=4...(15) H ARG 123 + HB2 GLU 360 OK 17 97 - 17 - 2243/3.0=5, 2240/3.0=4, 2252/1.8=4, 172/4.1=1 H ARG 123 + HB2 GLU 60 OK 16 97 - 17 - 2243/3.0=5, 2240/3.0=4, 2252/1.8=4, 172/4.0=1 H GLU 114 + HB2 GLU 360 OK 15 92 - 17 - 2243/3.0=5, 2240/3.0=4, 2252/1.8=3 H GLU 114 + HB2 GLU 60 OK 15 92 - 16 - 2243/3.0=5, 2240/3.0=4, 2252/1.8=3 H ALA 61 - QB GLU 367 poor 9 66 - 14 - ~1668=2, ~2259=2, 2.9/1607=2, 891=1 H ALA 61 - QB GLU 67 poor 9 66 - 14 - ~1668=2, ~2259=2, 2.9/1607=2, 891=1 H LEU 118 - HB2 GLU 360 poor 9 85 - 11 - 2243/3.0=3, 2240/3.0=2, 2252/1.8=2 H LEU 118 - HB2 GLU 60 poor 9 85 - 10 - 2243/3.0=3, 2240/3.0=2, 2252/1.8=2 H ALA 61 - HB3 GLN 364 poor 6 33 - 20 - 2.9/1607=2, 178/7.3=2, 173/3.7=2, ~2330=2...(9) H ALA 61 - HB3 GLN 64 poor 6 33 - 19 - 178/7.2=3, 2.9/1607=2, 173/4.0=2, ~2330=2...(9) H LEU 118 - QB GLU 367 lone 5 80 - 6 - H LEU 118 - QB GLU 67 lone 5 80 - 6 - H GLU 114 - QB GLU 367 lone 4 87 - 5 - H GLU 114 - QB GLU 67 lone 4 87 - 5 - H LEU 118 - HB3 GLN 364 lone 1 42 - 4 - H ARG 123 - HB3 GLN 364 lone 1 52 - 3 - H GLU 114 - HB3 GLN 364 lone 1 47 - 3 - H LEU 118 - HB3 GLN 64 lone 1 42 - 3 - H ARG 123 - HB3 GLN 64 lone 1 52 - 3 - H ARG 123 - QB GLU 367 lone 1 94 - 1 - H ARG 123 - QB GLU 67 lone 1 94 - 1 - H GLU 114 - HB3 GLN 64 lone 1 47 - 3 - Peak 2250 from c13no.peaks (8.60, 2.12, 29.34 ppm; 3.21 A): 7 out of 24 assignments used, quality = 0.93: H GLU 60 + HB2 GLU 60 OK 67 89 - 76 - 4.0=52, 2251/1.8=13, 2245/3.0=7, 3.0/136=7...(19) H GLU 60 + HB2 GLU 360 OK 40 89 - 46 - 2251/1.8=8, 861=6, 172/4.2=5, 2245/3.0=5...(20) H CYS 69 + QB GLU 67 OK 31 96 - 33 - 6.2=14, 959/4.0=5, 199/3.4=3, 2515/6.2=2...(11) H CYS 69 + QB GLU 367 OK 29 96 - 31 - 987=4, 959/4.0=4, 199/3.4=3, 2515/6.0=2...(14) H GLU 60 + QB GLU 367 OK 11 84 - 13 - 861=2, 830/2.5=1, 959/4.0=1 H GLU 60 + QB GLU 67 OK 11 84 - 13 - 861=2, 830/2.5=1 H CYS 69 + HB2 GLU 360 OK 10 99 - 10 - 2251/1.8=2, 987=1, 2245/3.0=1 H CYS 69 - HB2 GLU 60 lone 10 99 - 10 - 2251/1.8=1, 987=1 H GLN 105 - HB2 GLU 360 poor 9 87 - 11 - 2251/1.8=2, 2245/3.0=1, 2239/3.0=1 H GLN 105 - HB2 GLU 60 lone 9 87 - 10 - 2251/1.8=2, 2245/3.0=1 H GLY 39 - HB2 GLU 360 lone 7 89 - 8 - 2251/1.8=1, 638/3.0=1 H GLY 39 - HB2 GLU 60 lone 7 89 - 7 - 2251/1.8=1, 638/3.0=1 H GLY 39 - QB GLU 367 lone 6 84 - 7 - H GLY 39 - QB GLU 67 lone 6 84 - 7 - H GLN 105 - QB GLU 67 lone 5 82 - 6 - H GLN 105 - QB GLU 367 lone 5 82 - 6 - H GLU 60 - HB3 GLN 364 lone 3 44 - 8 - 863/5.4=1, 171/3.7=1 H GLU 60 - HB3 GLN 64 lone 3 44 - 7 - 863/5.9=1, 171/4.0=1 H CYS 69 - HB3 GLN 364 lone 2 54 - 4 - H CYS 69 - HB3 GLN 64 lone 2 54 - 4 - H GLY 39 - HB3 GLN 364 lone 1 44 - 2 - H GLY 39 - HB3 GLN 64 lone 1 44 - 2 - H GLN 105 - HB3 GLN 364 lone 0 43 - 1 - H GLN 105 - HB3 GLN 64 lone 0 43 - 1 - Peak 2251 from c13no.peaks (8.59, 2.00, 29.34 ppm; 3.43 A): 4 out of 16 assignments used, quality = 0.92: H GLU 60 + HB3 GLU 60 OK 80 97 - 83 - 4.0=63, 2250/1.8=9, 2245/3.0=9, 172/4.2=8...(19) H GLU 60 + HB3 GLU 360 OK 48 97 - 50 - 862=9, 172/4.2=6, 2245/3.0=6, 2250/1.8=5...(21) H GLN 105 + HB3 GLU 360 OK 13 97 - 13 - 1217=3, 2245/3.0=2, 2239/3.0=1, 2250/1.8=1...(6) H GLN 105 + HB3 GLU 60 OK 12 97 - 13 - 1217=3, 2245/3.0=2, 2239/3.0=1, 2250/1.8=1...(6) H CYS 69 - HB3 GLU 360 lone 10 100 - 9 - 987/1.8=2, 2245/3.0=1 H CYS 69 - HB3 GLU 60 lone 9 100 - 9 - 987/1.8=1, 2245/3.0=1 H GLY 39 - HB3 GLU 360 lone 9 97 - 9 - 638/3.0=1, 2245/3.0=1 H GLY 39 - HB3 GLU 60 lone 8 97 - 8 - 638/3.0=1, 2245/3.0=1 H GLU 60 - HB2 GLU 381 lone 2 93 - 2 - H GLU 60 - HB2 GLU 81 lone 2 93 - 2 - H GLN 105 - HB2 GLU 381 lone 1 92 - 1 - H GLN 105 - HB2 GLU 81 lone 1 92 - 1 - H GLY 39 - HB2 GLU 381 lone 1 93 - 1 - H GLY 39 - HB2 GLU 81 lone 0 93 - 1 - H CYS 69 - HB2 GLU 381 lone 0 97 - 0 - H CYS 69 - HB2 GLU 81 lone 0 97 - 0 - Peak 2252 from c13no.peaks (7.81, 2.00, 29.34 ppm; 3.58 A): 6 out of 16 assignments used, quality = 0.80: H ALA 61 + HB3 GLU 60 OK 53 71 - 75 - 4.2=63, 2249/1.8=9, 172/4.0=8, 5.2/298=4...(9) H ALA 61 + HB3 GLU 360 OK 22 71 - 32 - 172/4.1=7, 4.6/2251=4, 2249/1.8=4, 3.6/1323=4...(12) H ARG 123 + HB3 GLU 360 OK 15 97 - 16 - 2243/3.0=4, 2240/3.0=4, 4.6/2234=3, 2249/1.8=2 H ARG 123 + HB3 GLU 60 OK 15 97 - 15 - 2243/3.0=4, 2240/3.0=4, 4.6/2234=2, 2249/1.8=2 H GLU 114 + HB3 GLU 360 OK 13 92 - 14 - 2243/3.0=5, 2240/3.0=4, 2249/1.8=2 H GLU 114 + HB3 GLU 60 OK 12 92 - 13 - 2243/3.0=5, 2240/3.0=4, 2249/1.8=2 H LEU 118 - HB3 GLU 360 lone 6 85 - 8 - 2243/3.0=2, 2240/3.0=2, 2249/1.8=1 H LEU 118 - HB3 GLU 60 lone 6 85 - 7 - 2243/3.0=2, 2240/3.0=2, 2249/1.8=1 H GLU 114 - HB2 GLU 381 lone 5 86 - 6 - 3.6/490=1 H GLU 114 - HB2 GLU 81 lone 5 86 - 5 - 3.6/490=1 H LEU 118 - HB2 GLU 381 lone 1 79 - 1 - H LEU 118 - HB2 GLU 81 lone 1 79 - 1 - H ALA 61 - HB2 GLU 381 lone 1 65 - 1 - H ALA 61 - HB2 GLU 81 lone 1 65 - 1 - H ARG 123 - HB2 GLU 381 lone 1 93 - 1 - H ARG 123 - HB2 GLU 81 lone 1 93 - 1 - Peak 2253 from c13no.peaks (8.32, 2.12, 29.34 ppm; 4.28 A): 4 out of 18 assignments used, quality = 0.60: H GLN 71 + QB GLU 367 OK 29 91 - 32 - 2481/2.5=9, 2516/5.5=7, 275=3, 278/6.0=3...(12) H GLN 71 + QB GLU 67 OK 29 91 - 32 - 2481/2.5=8, 2516/5.2=7, 275=3, 278/6.2=2...(13) H GLN 71 + HB3 GLN 364 OK 11 50 - 22 - 271/3.0=3, 275=2, 286/5.4=2, 3.0/220=2...(9) H GLN 71 + HB3 GLN 64 OK 10 50 - 20 - 271/3.0=3, 275=2, 3.0/220=1, 286/5.9=1...(8) H ARG 74 - QB GLU 367 poor 7 53 - 14 - 2481/2.5=3, 4.6/2464=2, ~2454=1, ~2453=1 H GLN 71 - HB2 GLU 360 lone 7 96 - 7 - 2481/3.0=2, 276/1.8=1 H ARG 74 - QB GLU 67 poor 7 53 - 13 - 2481/2.5=3, 4.6/2464=2, ~2454=1, ~2453=1 H GLN 71 - HB2 GLU 60 lone 7 96 - 7 - 2481/3.0=2, 276/1.8=1 H TYR 52 - QB GLU 367 lone 6 69 - 9 - 793/5.2=1, 2516/5.5=1, 2481/2.5=1 H TYR 52 - QB GLU 67 lone 6 69 - 9 - 2516/5.2=1, 793/5.3=1, 2481/2.5=1 H TYR 52 - HB3 GLN 364 poor 5 34 - 14 - 4.6/2048=2, 4.6/2043=1, 6.4/276=1, 2072/3.0=1 H TYR 52 - HB3 GLN 64 poor 4 34 - 12 - 4.6/2048=2, 6.4/276=1, 4.6/2043=1, 2072/3.0=1 H ARG 74 - HB2 GLU 360 lone 4 57 - 7 - 4.6/2236=2, 2481/3.0=1 H ARG 74 - HB2 GLU 60 lone 4 57 - 6 - 4.6/2236=2, 2481/3.0=1 H TYR 52 - HB2 GLU 360 lone 2 73 - 3 - H TYR 52 - HB2 GLU 60 lone 2 73 - 3 - H ARG 74 - HB3 GLN 364 lone 2 26 - 7 - 4.6/2464=1 H ARG 74 - HB3 GLN 64 lone 2 26 - 6 - 4.6/2464=1 Peak 2255 from c13no.peaks (8.13, 4.32, 55.69 ppm; 3.75 A): 2 out of 30 assignments used, quality = 0.99: H LEU 62 + HA ALA 61 OK 99 99 - 100 - 3.6=100 H LEU 62 + HA ALA 361 OK 48 99 - 49 - 177/3.0=11, 882/2.1=9, 3.6/141=5, 889/6.4=4...(16) H GLN 64 - HA ALA 61 OK 32 100 - 32 - 1670/2.1=5, 173/3.0=4, 911/7.5=3, 180/6.7=3...(15) H GLN 64 - HA ALA 361 OK 31 100 - 31 - 1670/2.1=4, 173/3.0=4, 4.6/207=2, 4.0/2330=2...(15) H LEU 93 - HA ALA 361 OK 16 99 - 17 - 438/3.0=3, 1670/2.1=3, 1173/6.4=2 H LEU 93 - HA ALA 61 OK 16 99 - 16 - 438/3.0=3, 1670/2.1=3, 1173/6.3=2 H LEU 45 - HA ALA 361 poor 9 89 - 11 - 1670/2.1=2, 173/3.0=1 H LEU 45 - HA ALA 61 poor 9 89 - 10 - 1670/2.1=2, 173/3.0=1 H GLN 64 - HA ARG 408 lone 3 75 - 4 - H LEU 62 - HA GLN 107 lone 3 93 - 3 - H LEU 62 - HA GLN 407 lone 3 93 - 3 - H GLN 64 - HA ARG 108 lone 3 75 - 3 - H LEU 62 - HA ARG 408 lone 3 71 - 4 - H LEU 62 - HA ARG 108 lone 3 71 - 4 - H GLN 64 - HA GLN 407 lone 2 96 - 2 - H GLN 64 - HA GLN 107 lone 2 96 - 2 - H LEU 45 - HA ARG 108 lone 1 60 - 2 - H LEU 45 - HA ARG 408 lone 1 60 - 2 - H LEU 93 - HA GLN 107 lone 1 95 - 1 - H LEU 93 - HA GLN 407 lone 1 95 - 1 - H LEU 93 - HA ARG 108 lone 1 73 - 1 - H LEU 93 - HA ARG 408 lone 1 73 - 1 - H LEU 45 - HA GLN 107 lone 1 82 - 1 - H LEU 45 - HA GLN 407 lone 1 82 - 1 - HE1 HIS 51 - HA ALA 361 lone 1 57 - 1 - HE1 HIS 51 - HA ALA 61 lone 1 57 - 1 - HE1 HIS 51 - HA GLN 107 lone 0 52 - 0 - HE1 HIS 51 - HA GLN 407 lone 0 52 - 0 - HE1 HIS 51 - HA ARG 408 lone 0 36 - 1 - HE1 HIS 51 - HA ARG 108 lone 0 36 - 1 - Peak 2256 from c13no.peaks (8.59, 4.32, 55.69 ppm; 4.54 A): 4 out of 24 assignments used, quality = 0.93: H GLU 60 + HA ALA 61 OK 74 97 - 76 - 5.8=47, 172/3.0=17, 1671/2.1=15, 175/3.6=11...(11) H GLU 60 + HA ALA 361 OK 55 97 - 57 - 172/3.0=14, 1671/2.1=11, 175/3.6=11, 4.6/873=5...(17) H GLN 105 + HA GLN 107 OK 24 91 - 26 - 509/2.9=10, 512/5.6=3, 514/4.3=3, 1216/8.1=2...(8) H GLN 105 + HA GLN 407 OK 24 91 - 26 - 509/2.9=8, 493/6.4=3, 512/5.9=3, 516/6.8=2...(11) H GLN 105 - HA ALA 361 OK 17 97 - 17 - 1671/2.1=3, 174/3.0=3, 175/3.6=2, 2251/5.9=1 H CYS 69 - HA ALA 361 OK 16 100 - 16 - 1671/2.1=3, 174/3.0=2, 175/3.6=2, 7.8/2259=2 H GLN 105 - HA ALA 61 OK 15 97 - 16 - 1671/2.1=3, 174/3.0=3, 175/3.6=2, 2251/6.0=1 H CYS 69 - HA ALA 61 OK 15 100 - 15 - 1671/2.1=3, 174/3.0=2, 175/3.6=2, 7.8/2259=2 H GLN 105 - HA ARG 108 OK 12 69 - 18 - 516/3.8=5, 509/6.5=5, 4085/6.0=3, 512/8.3=1 H GLN 105 - HA ARG 408 OK 12 69 - 18 - 516/3.8=5, 509/6.2=4, 4085/6.0=3, 512/8.6=1 H GLY 39 - HA ALA 361 OK 10 97 - 10 - 1671/2.1=2, 174/3.0=2, 638/5.4=1, 175/3.6=1 H GLU 60 - HA GLN 107 poor 10 92 - 11 - 509/2.9=2, 512/5.6=1, 493/6.0=1, 858/4.3=1 H GLY 39 - HA ALA 61 lone 9 97 - 9 - 1671/2.1=2, 174/3.0=2, 638/5.4=1, 175/3.6=1 H GLU 60 - HA GLN 407 poor 9 92 - 10 - 509/2.9=2, 512/5.9=1, 493/6.4=1, 858/4.4=1 H CYS 69 - HA GLN 107 lone 7 96 - 7 - 509/2.9=2 H CYS 69 - HA GLN 407 lone 6 96 - 6 - 509/2.9=2 H GLU 60 - HA ARG 108 lone 5 70 - 7 - 509/6.5=1 H GLU 60 - HA ARG 408 lone 4 70 - 6 - 509/6.2=1 H CYS 69 - HA ARG 108 lone 4 75 - 6 - H CYS 69 - HA ARG 408 lone 4 75 - 5 - H GLY 39 - HA GLN 107 lone 3 92 - 4 - H GLY 39 - HA GLN 407 lone 3 92 - 3 - H GLY 39 - HA ARG 108 lone 1 70 - 2 - H GLY 39 - HA ARG 408 lone 1 70 - 2 - Peak 2258 from c13no.peaks (7.30, 4.32, 55.69 ppm; 4.03 A): 2 out of 6 assignments used, quality = 0.65: QE PHE 50 + HA ALA 61 OK 41 96 - 43 - 71=15, 1667/2.1=15, ~277=6, ~1666=5...(8) QE PHE 50 + HA ALA 361 OK 41 96 - 43 - 71=15, 1667/2.1=15, ~277=6, ~1666=5...(8) QE PHE 50 - HA GLN 107 lone 7 90 - 8 - 71=3, 264/2.5=1 QE PHE 50 - HA GLN 407 lone 7 90 - 7 - 71=3, 264/2.5=1 QE PHE 50 - HA ARG 108 lone 5 67 - 7 - 71=3 QE PHE 50 - HA ARG 408 lone 4 67 - 7 - 71=3 Peak 2259 from c13no.peaks (7.40, 4.32, 55.69 ppm; 3.79 A): 0 out of 18 assignments used, low quality = 0.20: H GLU 67 - HA ALA 361 OK 11 97 - 11 - 1668/2.1=3, 7.4/207=1 H GLU 67 - HA ALA 61 OK 11 97 - 11 - 1668/2.1=3, 7.4/207=1 HH2 TRP 72 - HA ALA 361 lone 4 100 - 4 - ~1668=1 HH2 TRP 72 - HA ALA 61 lone 4 100 - 4 - ~1668=1 QE PHE 47 - HA ARG 108 lone 3 36 - 9 - 92=2, 6.7/147=2, 3654/5.4=1 QE PHE 47 - HA ARG 408 lone 3 36 - 9 - 92=2, 6.7/147=2, 3654/5.3=1 QE PHE 47 - HA ALA 361 lone 3 57 - 5 - 1668/2.1=2, 92=1 QE PHE 47 - HA ALA 61 lone 3 57 - 5 - 1668/2.1=2, 92=1 QE PHE 47 - HA GLN 107 lone 3 52 - 6 - 92=1 QE PHE 47 - HA GLN 407 lone 3 52 - 5 - 92=1 HH2 TRP 72 - HA ARG 408 lone 2 75 - 3 - 3654/5.3=1 HH2 TRP 72 - HA ARG 108 lone 2 75 - 3 - 3654/5.4=1 HH2 TRP 72 - HA GLN 107 lone 2 96 - 2 - HH2 TRP 72 - HA GLN 407 lone 2 96 - 2 - H GLU 67 - HA ARG 408 lone 1 69 - 2 - H GLU 67 - HA ARG 108 lone 1 69 - 1 - H GLU 67 - HA GLN 107 lone 1 91 - 1 - H GLU 67 - HA GLN 407 lone 1 91 - 1 - Peak 2260 from c13no.peaks (0.48, 0.29, 24.07 ppm; 2.82 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 62 + QD2 LEU 62 OK 100 100 - 100 - 2.1=100 QD1 LEU 62 + QD2 LEU 362 OK 71 100 - 71 - 2269=14, 770/3.1=6, 2.1/2278=6, 2279/2.1=6...(32) ?HB3 LEU 73 - QD2 LEU 362 poor 10 69 - 14 - 2279/2.1=2, 770/3.1=1, 889/4.7=1 ?HB3 LEU 73 - QD2 LEU 62 poor 10 69 - 14 - 2279/2.1=2, 770/3.1=1, 889/4.4=1 Peak 2261 from c13no.peaks (0.77, 0.29, 24.07 ppm; 3.55 A): 8 out of 8 assignments used, quality = 0.93: QD1 LEU 65 + QD2 LEU 362 OK 42 90 - 47 - 2361=7, 2.1/2374=6, 4.9/2315=4, 2.1/2375=4...(13) QD1 LEU 65 + QD2 LEU 62 OK 41 90 - 46 - 2361=7, 2.1/2374=6, 4.9/2315=4, 2.1/2375=4...(13) HG LEU 73 + QD2 LEU 362 OK 30 78 - 38 - 2.1/1777=5, ~1781=5, 1915=4, 3.0/242=3...(11) HG LEU 73 + QD2 LEU 62 OK 29 78 - 37 - 2.1/1777=5, ~1781=5, 1915=4, 3.0/242=3...(11) ?HB3 LEU 73 + QD2 LEU 62 OK 19 97 - 20 - 2280/2.1=2, 887/4.4=2 ?HB3 LEU 73 + QD2 LEU 362 OK 19 97 - 20 - 2280/2.1=2, 887/4.7=1 QD2 LEU 93 + QD2 LEU 362 OK 18 63 - 29 - 4.7/1173=3, 7.5/2317=3, 2.1/2262=3, 6.9/147=2...(14) QD2 LEU 93 + QD2 LEU 62 OK 18 63 - 29 - 4.7/1173=3, 7.5/2317=3, 2.1/2262=2, 6.9/147=2...(14) Peak 2262 from c13no.peaks (0.91, 0.29, 24.07 ppm; 3.19 A): 12 out of 22 assignments used, quality = 0.88: QG1 VAL 88 + QD2 LEU 362 OK 29 100 - 29 - 2.1/3148=6, 2270/2.1=3, 3.2/3141=2, 3.9/2316=2...(7) QG1 VAL 88 + QD2 LEU 62 OK 28 100 - 28 - 2.1/3148=6, 2270/2.1=3, 3.2/3141=2, 3.9/1124=2...(7) QD1 LEU 93 + QD2 LEU 362 OK 16 68 - 24 - 2.1/2261=2, 4.7/1173=2, 7.5/2317=2, 3252/2.1=2...(11) QD1 LEU 93 + QD2 LEU 62 OK 16 68 - 23 - 2.1/2261=2, 4.7/1173=2, 7.5/2317=2, 3252/2.1=1...(11) QD2 LEU 86 + QD2 LEU 362 OK 15 85 - 18 - 4.7/1103=1, 4.5/1100=1, 2270/2.1=1, 8.9/2997=1 QD2 LEU 86 + QD2 LEU 62 OK 15 85 - 18 - 4.7/1103=1, 4.5/1100=1, 2270/2.1=1, 8.9/2997=1 QD2 LEU 118 + QD2 LEU 62 OK 13 99 - 13 - 2270/2.1=2, 6.3/3950=1, 7.5/1618=1 QD2 LEU 118 + QD2 LEU 362 OK 13 99 - 13 - 2270/2.1=2, 6.3/3950=1, 7.5/1618=1 QG2 ILE 100 + QD2 LEU 362 OK 12 98 - 12 - 2270/2.1=1, ~3462=1 QG2 ILE 100 + QD2 LEU 62 OK 12 98 - 12 - 2270/2.1=1, ~3462=1 QD1 LEU 118 + QD2 LEU 62 OK 10 76 - 13 - 6.3/3950=1, 7.5/1618=1, 3923/4.4=1, 2270/2.1=1 QD1 LEU 118 + QD2 LEU 362 OK 10 76 - 13 - 6.3/3950=1, 7.5/1618=1, 2270/2.1=1, ~2270=1 HB3 LEU 96 - QD2 LEU 362 poor 10 97 - 10 - 2270/2.1=1 HB3 LEU 96 - QD2 LEU 62 poor 10 97 - 10 - 2270/2.1=1 QG1 VAL 77 - QD2 LEU 362 lone 5 99 - 5 - QG1 VAL 77 - QD2 LEU 62 lone 5 99 - 5 - ?HB3 LEU 73 - QD2 LEU 362 lone 5 100 - 5 - ?HB3 LEU 73 - QD2 LEU 62 lone 5 100 - 5 - QD1 ILE 100 - QD2 LEU 362 lone 4 60 - 6 - QD1 ILE 100 - QD2 LEU 62 lone 4 60 - 6 - QG2 VAL 77 - QD2 LEU 362 lone 3 76 - 4 - QG2 VAL 77 - QD2 LEU 62 lone 3 76 - 4 - Peak 2263 from c13no.peaks (1.39, 0.29, 24.07 ppm; 3.03 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 62 + QD2 LEU 62 OK 100 100 - 100 - 2.1=100 HG LEU 62 + QD2 LEU 362 OK 72 100 - 72 - 2.1/2260=12, 2278=9, 2279/2.1=7, 2283/3.1=7...(34) QB ALA 115 - QD2 LEU 362 OK 33 97 - 35 - 1678=4, 4.6/1618=4, 2272/2.1=3, ~1288=3...(11) QB ALA 115 - QD2 LEU 62 OK 33 97 - 34 - 1678=4, 4.6/1618=4, 2272/2.1=3, ~1288=3...(11) HB3 LEU 45 - QD2 LEU 62 OK 27 100 - 27 - 2272/2.1=2, 45/3.1=2, ~151=2, 1.8/780=2...(11) HB3 LEU 45 - QD2 LEU 362 OK 27 100 - 27 - 2272/2.1=2, 45/3.1=2, ~151=2, 1.8/780=2...(11) HB3 LEU 93 - QD2 LEU 362 OK 15 71 - 21 - 4.0/1173=2, 6.7/2317=2, 3.1/2261=2, 3.1/2262=1...(8) HB3 LEU 93 - QD2 LEU 62 OK 15 71 - 21 - 6.7/2317=2, 4.0/1173=2, 3.1/2261=2, 3.1/2262=1...(7) ?HB3 LEU 73 - QD2 LEU 362 lone 1 77 - 1 - ?HB3 LEU 73 - QD2 LEU 62 lone 1 77 - 1 - Peak 2264 from c13no.peaks (1.29, 0.29, 24.07 ppm; 3.18 A): 2 out of 8 assignments used, quality = 0.91: HB3 LEU 62 + QD2 LEU 62 OK 78 78 - 100 - 3.1=100 HB3 LEU 62 + QD2 LEU 362 OK 59 78 - 76 - 3.1/2260=10, 2271/2.1=10, 3.0/2278=6, 2284=6...(41) HG3 GLN 91 - QD2 LEU 362 OK 16 95 - 17 - 4.9/2317=5, 4.9/2312=2, 4.0/2289=1, 2271/2.1=1...(6) HG3 GLN 91 - QD2 LEU 62 OK 16 95 - 17 - 4.9/2317=5, 4.9/2312=2, 4.0/2289=1, 2271/2.1=1...(6) QG2 THR 56 - QD2 LEU 362 OK 13 98 - 13 - 2271/2.1=2, 1774/4.7=2, 1768/6.0=2, 1773/5.0=1 QG2 THR 56 - QD2 LEU 62 OK 11 98 - 11 - 1774/4.4=2, 2271/2.1=2, 1768/6.0=2, 1773/4.8=1 ?HB3 LEU 73 - QD2 LEU 362 lone 9 89 - 10 - 2271/2.1=2, 1600/6.0=1 ?HB3 LEU 73 - QD2 LEU 62 lone 7 89 - 8 - 2271/2.1=2 Peak 2265 from c13no.peaks (1.90, 0.29, 24.07 ppm; 3.47 A): 4 out of 20 assignments used, quality = 0.97: HB3 PRO 112 + QD2 LEU 362 OK 64 95 - 68 - 3791/2.1=9, 1.8/3752=8, 3751=7, ~3792=7...(27) HB3 PRO 112 + QD2 LEU 62 OK 64 95 - 68 - 3791/2.1=9, 1.8/3752=8, 3751=7, ~3792=7...(26) QB ALA 61 + QD2 LEU 62 OK 52 100 - 52 - 6.0=19, 1596/2.1=9, 3.6/888=7, 1600/3.1=5...(9) QB ALA 61 + QD2 LEU 362 OK 52 100 - 52 - 1596/2.1=8, 1595=6, 3.6/888=6, 1600/3.1=5...(17) HB3 GLU 113 - QD2 LEU 362 OK 33 76 - 44 - 3.0/3834=4, ~3837=4, ~3835=4, 3.0/3836=4...(17) HB3 GLU 113 - QD2 LEU 62 OK 33 76 - 43 - ~3837=4, 3.0/3836=4, 3.0/3834=4, ~3835=4...(17) HB3 PRO 109 - QD2 LEU 362 OK 13 98 - 13 - 3686/2.1=2, 2274/2.1=1 HB3 PRO 109 - QD2 LEU 62 OK 13 98 - 13 - 3686/2.1=2, 2274/2.1=1 QB ARG 46 - QD2 LEU 62 poor 8 60 - 13 - ~667=1, 2.5/2195=1, ~2196=1 QB ARG 46 - QD2 LEU 362 poor 8 60 - 13 - ~667=1, 2.5/2195=1 HG LEU 96 - QD2 LEU 362 lone 7 81 - 9 - ~3320=2, 3.0/2262=1 HG LEU 96 - QD2 LEU 62 lone 7 81 - 9 - ~3320=2, 3.0/2262=1 HB2 LYS 80 - QD2 LEU 362 lone 5 78 - 7 - HB2 LYS 80 - QD2 LEU 62 lone 5 78 - 7 - HB2 ARG 74 - QD2 LEU 362 lone 5 68 - 8 - 4.0/1002=1 HB2 ARG 74 - QD2 LEU 62 lone 5 68 - 7 - 4.0/1002=1 HB3 ARG 103 - QD2 LEU 362 lone 2 81 - 2 - HB3 ARG 103 - QD2 LEU 62 lone 2 81 - 2 - HB2 ARG 124 - QD2 LEU 362 lone 1 100 - 1 - HB2 ARG 124 - QD2 LEU 62 lone 1 100 - 1 - Peak 2266 from c13no.peaks (2.10, 0.29, 24.07 ppm; 3.58 A): 4 out of 30 assignments used, quality = 0.98: HB2 PRO 112 + QD2 LEU 362 OK 71 100 - 72 - 3792/2.1=11, 3752=10, 1.8/3751=7, 2.3/3747=7...(26) HB2 PRO 112 + QD2 LEU 62 OK 71 100 - 71 - 3792/2.1=11, 3752=10, 1.8/3751=7, 2.3/3747=7...(26) QB GLN 59 + QD2 LEU 62 OK 50 97 - 52 - ~2196=5, 2.5/2195=5, ~2207=5, 4.0/853=5...(22) QB GLN 59 + QD2 LEU 362 OK 49 97 - 50 - ~2196=5, 2.5/2195=5, ~2207=4, ~2208=4...(22) QB GLU 114 - QD2 LEU 362 OK 28 93 - 30 - 5.0/1678=4, 4.0/2312=3, 5.3/3836=2, 2275/2.1=2...(15) QB GLU 114 - QD2 LEU 62 OK 27 93 - 29 - 5.0/1678=3, 4.0/2312=3, 5.3/3836=2, 2275/2.1=2...(15) QB GLU 85 - QD2 LEU 362 OK 12 76 - 16 - 4.0/1100=2, 5.1/2939=2, 5.2/2940=2, 5.8/1081=1...(6) QB GLU 85 - QD2 LEU 62 OK 12 76 - 16 - 4.0/1100=2, 5.1/2939=2, 5.2/2940=2, 5.8/1081=1...(6) HG2 PRO 109 - QD2 LEU 362 OK 12 99 - 12 - ~3686=1, 2.3/2265=1, ~3671=1, ~3674=1 HG2 PRO 109 - QD2 LEU 62 OK 12 99 - 12 - ~3686=1, 2.3/2265=1, ~3671=1 HB2 GLU 60 - QD2 LEU 62 OK 12 68 - 18 - 5.7/1595=3, 6.4/2195=2, 7.8/888=2, 2465/3.1=1...(7) HB2 GLU 60 - QD2 LEU 362 OK 12 68 - 17 - 5.7/1595=3, 6.4/2195=2, 7.8/888=1, 2465/3.1=1...(8) QB GLU 67 - QD2 LEU 362 OK 11 78 - 15 - 6.1/948=2, 3.4/2310=2, 8.4/2315=1 QB GLU 67 - QD2 LEU 62 OK 11 78 - 14 - 6.1/948=2, 3.4/2310=2, 8.4/2315=1 HB3 PRO 58 - QD2 LEU 62 OK 10 71 - 14 - 4.9/2195=3, 4.1/2314=2, 8.9/853=1 HB3 PRO 58 - QD2 LEU 362 poor 10 71 - 14 - 4.9/2195=3, 4.1/2314=2 HB2 LEU 118 - QD2 LEU 62 poor 10 81 - 12 - 6.5/3950=2, 3.1/2262=2, 7.6/1618=2, 3.1/2262=1 HB2 LEU 118 - QD2 LEU 362 poor 10 81 - 12 - 6.5/3950=2, 3.1/2262=2, 7.6/1618=2, 3.1/2262=1 QB PRO 75 - QD2 LEU 362 lone 6 97 - 6 - QB PRO 75 - QD2 LEU 62 lone 6 97 - 6 - HG3 PRO 97 - QD2 LEU 362 lone 4 100 - 4 - HG3 PRO 97 - QD2 LEU 62 lone 4 100 - 4 - QB GLN 105 - QD2 LEU 362 lone 3 100 - 3 - QB GLN 105 - QD2 LEU 62 lone 3 100 - 3 - HG3 PRO 98 - QD2 LEU 362 lone 3 100 - 3 - HG3 PRO 98 - QD2 LEU 62 lone 3 100 - 3 - HG3 PRO 40 - QD2 LEU 362 lone 1 97 - 2 - HG3 PRO 40 - QD2 LEU 62 lone 1 97 - 2 - HB3 PRO 38 - QD2 LEU 362 lone 1 83 - 1 - HB3 PRO 38 - QD2 LEU 62 lone 1 83 - 1 - Peak 2267 from c13no.peaks (2.49, 0.29, 24.07 ppm; 4.69 A): 5 out of 10 assignments used, quality = 0.96: HG2 GLN 59 + QD2 LEU 62 OK 60 99 - 61 - 2208/2.1=13, ~2207=10, 3.5/853=9, ~857=8...(15) HG2 GLN 59 + QD2 LEU 362 OK 58 99 - 59 - 2208/2.1=11, ~2207=9, 3.5/853=8, ~857=7...(15) HG3 GLN 64 + QD2 LEU 362 OK 40 96 - 42 - 5.5/2315=7, 2276/2.1=4, 2351/4.7=3, 4.9/2313=3...(17) HG3 GLN 64 + QD2 LEU 62 OK 39 96 - 41 - 5.5/2315=7, 4.9/2313=4, 2276/2.1=4, 2351/4.4=3...(16) HG2 GLU 113 + QD2 LEU 362 OK 38 60 - 63 - ~3835=11, 1.8/3834=10, 3832/2.1=8, 3.6/3836=7...(21) HG2 GLU 113 - QD2 LEU 62 OK 37 60 - 62 - ~3835=10, 1.8/3834=10, 3832/2.1=8, 3.6/3836=6...(21) QB GLU 90 - QD2 LEU 362 OK 35 76 - 47 - 6.8/2317=7, 4.0/2312=5, 3.3/2311=4, 5.3/3177=3...(22) QB GLU 90 - QD2 LEU 62 OK 35 76 - 46 - 6.8/2317=7, 4.0/2312=5, 3.3/2311=4, 5.3/3177=3...(22) HB3 CYS 69 - QD2 LEU 362 lone 9 93 - 9 - 2557/3148=1, 2557/3148=1 HB3 CYS 69 - QD2 LEU 62 lone 9 93 - 9 - 2557/3148=1, 2557/3148=1 Peak 2268 from c13no.peaks (3.08, 0.29, 24.07 ppm; 3.90 A): 6 out of 12 assignments used, quality = 0.90: HB2 PHE 92 + QD2 LEU 362 OK 41 73 - 56 - 4.0/2317=9, 2.4/147=9, 4.4/2309=6, 2277/2.1=6...(17) HB2 PHE 92 + QD2 LEU 62 OK 41 73 - 55 - 4.0/2317=9, 2.4/147=9, 4.4/2309=6, 2277/2.1=6...(16) HB3 PHE 92 + QD2 LEU 362 OK 35 65 - 54 - 4.0/2317=9, 2.4/147=9, 1.8/3238=6, 4.4/2309=6...(15) HB3 PHE 92 + QD2 LEU 62 OK 35 65 - 53 - 4.0/2317=9, 2.4/147=9, 1.8/3238=6, 4.4/2309=6...(15) HD2 ARG 66 + QD2 LEU 362 OK 18 97 - 19 - 6.0/948=2, 2277/2.1=2, 8.9/2315=1, 2422/6.4=1...(7) HD2 ARG 66 + QD2 LEU 62 OK 17 97 - 18 - 6.0/948=2, 2277/2.1=2, 8.9/2315=1, 2422/6.2=1...(6) HE2 LYS 80 - QD2 LEU 362 lone 8 100 - 8 - 2277/2.1=1 HE2 LYS 80 - QD2 LEU 62 lone 8 100 - 8 - 2277/2.1=1 HB2 CYS 49 - QD2 LEU 362 lone 6 100 - 6 - 2277/2.1=1, 7.1/2309=1 HB2 CYS 49 - QD2 LEU 62 lone 6 100 - 6 - 2277/2.1=1, 7.1/2309=1 HD2 ARG 78 - QD2 LEU 362 lone 4 92 - 4 - HD2 ARG 78 - QD2 LEU 62 lone 3 92 - 4 - Peak 2269 from c13no.peaks (0.29, 0.48, 25.37 ppm; 2.82 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 2.1=100 QD2 LEU 62 + QD1 LEU 362 OK 73 100 - 73 - 2260=19, 3.1/770=6, 2278/2.1=6, 2.1/2279=6...(30) QD1 LEU 73 - QD1 LEU 362 OK 27 98 - 27 - 2278/2.1=3, ~1781=3, 2284/3.1=2, ~1777=2...(7) QD1 LEU 73 - QD1 LEU 62 OK 26 98 - 27 - 2278/2.1=3, ~1781=3, 2284/3.1=2, ~1777=2...(7) HB3 ARG 44 - QD1 LEU 362 OK 12 100 - 12 - 2278/2.1=1 HB3 ARG 44 - QD1 LEU 62 OK 12 100 - 12 - 2278/2.1=1 ?HB3 LEU 73 - QD1 LEU 62 lone 0 41 - 0 - ?HB3 LEU 73 - QD1 LEU 362 lone 0 41 - 0 - Peak 2270 from c13no.peaks (0.90, 0.48, 25.37 ppm; 3.83 A): 12 out of 20 assignments used, quality = 0.88: QG1 VAL 88 + QD1 LEU 362 OK 27 100 - 27 - ~3148=5, 2262/2.1=5, ~3141=3, 2288/2.1=2...(6) QG1 VAL 88 + QD1 LEU 62 OK 27 100 - 27 - ~3148=5, 2262/2.1=5, ~3141=3, 2288/2.1=2...(6) QD2 LEU 118 + QD1 LEU 362 OK 19 97 - 20 - 6.8/1299=3, 7.5/1619=3, 2262/2.1=2, 2288/2.1=1 QD2 LEU 118 + QD1 LEU 62 OK 19 97 - 20 - 6.8/1299=3, 7.5/1619=3, 2262/2.1=2, 2288/2.1=1 QG2 ILE 100 + QD1 LEU 362 OK 15 100 - 15 - 2262/2.1=2, 3.2/3462=2, 2288/2.1=1, 6.1/2036=1 QG2 ILE 100 + QD1 LEU 62 OK 15 100 - 15 - 2262/2.1=2, 3.2/3462=2, 2288/2.1=1, 6.1/2036=1 QD2 LEU 86 + QD1 LEU 62 OK 13 93 - 14 - 2262/2.1=3, 2288/2.1=1, 3.1/2273=1 QD2 LEU 86 + QD1 LEU 362 OK 13 93 - 14 - 2262/2.1=3, 2288/2.1=1, 3.1/2273=1 HB3 LEU 96 + QD1 LEU 362 OK 12 90 - 14 - 2262/2.1=2, 2288/2.1=1, ~3320=1, 886/4.7=1 HB3 LEU 96 + QD1 LEU 62 OK 12 90 - 14 - 2262/2.1=2, 2288/2.1=1, ~3320=1, 886/4.4=1 QD1 LEU 118 + QD1 LEU 362 OK 12 63 - 19 - 6.8/1299=3, 7.5/1619=3, 2262/2.1=2, 3923/4.7=1...(6) QD1 LEU 118 + QD1 LEU 62 OK 12 63 - 19 - 6.8/1299=3, 7.5/1619=3, 2262/2.1=2, 3923/4.4=2...(6) QD1 ILE 100 - QD1 LEU 362 lone 7 73 - 9 - 4.2/3462=2 QD1 ILE 100 - QD1 LEU 62 lone 7 73 - 9 - 4.2/3462=2 QG1 VAL 77 - QD1 LEU 362 lone 6 100 - 6 - QG1 VAL 77 - QD1 LEU 62 lone 6 100 - 6 - ?HB3 LEU 73 - QD1 LEU 362 lone 6 100 - 6 - ?HB3 LEU 73 - QD1 LEU 62 lone 6 100 - 6 - QG2 VAL 77 - QD1 LEU 362 lone 5 87 - 5 - QG2 VAL 77 - QD1 LEU 62 lone 5 87 - 5 - Peak 2271 from c13no.peaks (1.29, 0.48, 25.37 ppm; 3.23 A): 4 out of 8 assignments used, quality = 0.94: HB3 LEU 62 + QD1 LEU 62 OK 78 78 - 100 - 3.1=100 HB3 LEU 62 + QD1 LEU 362 OK 62 78 - 79 - 3.1/2260=10, 770=10, 2264/2.1=9, 1.8/151=8...(41) QG2 THR 56 + QD1 LEU 362 OK 13 98 - 13 - 2264/2.1=2, 1774/4.7=2, 1768/6.0=2, 1773/5.0=1 QG2 THR 56 + QD1 LEU 62 OK 11 98 - 12 - 1774/4.4=2, 1768/6.0=2, 2264/2.1=2, 1773/4.8=1 ?HB3 LEU 73 - QD1 LEU 362 poor 9 89 - 10 - 2264/2.1=2, 1600/6.0=1 HG3 GLN 91 - QD1 LEU 362 lone 8 95 - 8 - 2264/2.1=3, 7.5/2277=1 ?HB3 LEU 73 - QD1 LEU 62 lone 8 89 - 9 - 2264/2.1=2 HG3 GLN 91 - QD1 LEU 62 lone 8 95 - 8 - 2264/2.1=2, 7.5/2277=1 Peak 2272 from c13no.peaks (1.39, 0.48, 25.37 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 62 + QD1 LEU 62 OK 100 100 - 100 - 2.1=100 HG LEU 62 + QD1 LEU 362 OK 82 100 - 82 - 2.1/2260=14, 2279=10, 3.0/770=9, 2278/2.1=9...(34) QB ALA 115 - QD1 LEU 362 OK 43 97 - 45 - 4.6/1619=6, 2.9/1288=6, 1678/2.1=6, 3.7/978=5...(16) QB ALA 115 - QD1 LEU 62 OK 43 97 - 44 - 4.6/1619=6, 2.9/1288=6, 1678/2.1=6, 3.7/978=5...(16) HB3 LEU 45 - QD1 LEU 62 OK 33 100 - 33 - 1.8/151=4, 2263/2.1=3, 45/3.1=2, 3.0/146=2...(13) HB3 LEU 45 - QD1 LEU 362 OK 33 100 - 33 - 1.8/151=4, 2263/2.1=3, 45/3.1=3, 3.0/146=2...(13) HB3 LEU 93 - QD1 LEU 362 OK 14 71 - 19 - 2263/2.1=2, 6.8/2277=2, 4.0/2304=1, ~2261=1 HB3 LEU 93 - QD1 LEU 62 OK 13 71 - 19 - 2263/2.1=2, 6.8/2277=2, 4.0/2304=1, 884/4.4=1 ?HB3 LEU 73 - QD1 LEU 362 lone 1 77 - 1 - ?HB3 LEU 73 - QD1 LEU 62 lone 1 77 - 1 - Peak 2273 from c13no.peaks (1.76, 0.48, 25.37 ppm; 3.52 A): 2 out of 30 assignments used, quality = 0.99: HB2 LEU 62 + QD1 LEU 62 OK 96 96 - 100 - 3.1=100 HB2 LEU 62 + QD1 LEU 362 OK 81 96 - 85 - 1.8/770=13, 3.1/2260=12, 151=12, 3.0/2279=9...(40) HB2 LEU 45 - QD1 LEU 62 OK 36 98 - 37 - 151=5, 1.8/2272=3, 2281/2.1=3, 2286/3.1=3...(11) HB2 LEU 45 - QD1 LEU 362 OK 36 98 - 36 - 151=5, 1.8/2272=3, 2281/2.1=3, 2286/3.1=3...(11) QB LEU 84 - QD1 LEU 362 OK 22 98 - 22 - 2939/2.1=4, ~2997=3, ~2993=2, ~2940=2...(8) QB LEU 84 - QD1 LEU 62 OK 22 98 - 22 - 2939/2.1=3, ~2997=3, ~2993=2, ~2940=2...(8) HB2 LEU 86 - QD1 LEU 62 OK 13 100 - 13 - ~1100=1, 780/2.1=1, 3.1/2270=1, 2281/2.1=1 HB2 LEU 86 - QD1 LEU 362 OK 13 100 - 13 - ~1100=1, 780/2.1=1, 3.1/2270=1, 2281/2.1=1 HG3 PRO 109 - QD1 LEU 362 OK 11 90 - 12 - ~3686=1, 2.3/2274=1, ~3671=1 HG3 PRO 109 - QD1 LEU 62 OK 11 90 - 12 - ~3686=1, 2.3/2274=1 QE MET 83 - QD1 LEU 362 OK 11 98 - 11 - 1635/2.1=4, 1639/4.0=1, ~2955=1 QE MET 83 - QD1 LEU 62 OK 11 98 - 11 - 1635/2.1=4, 1639/4.0=1, ~2955=1 QD LYS 80 - QD1 LEU 362 lone 6 76 - 7 - QD LYS 80 - QD1 LEU 62 lone 5 76 - 7 - QB ARG 48 - QD1 LEU 62 lone 4 87 - 4 - 7.4/2036=1 QB ARG 48 - QD1 LEU 362 lone 4 87 - 4 - 7.4/2036=1 HG2 ARG 78 - QD1 LEU 362 lone 3 100 - 3 - HG2 ARG 78 - QD1 LEU 62 lone 3 100 - 3 - HB2 ARG 108 - QD1 LEU 62 lone 3 100 - 3 - HB2 ARG 108 - QD1 LEU 362 lone 3 100 - 3 - HG2 ARG 70 - QD1 LEU 62 lone 2 83 - 3 - HG2 ARG 70 - QD1 LEU 362 lone 2 83 - 3 - HB3 GLU 53 - QD1 LEU 362 lone 2 68 - 3 - HB3 GLU 53 - QD1 LEU 62 lone 2 68 - 3 - HG3 ARG 123 - QD1 LEU 362 lone 1 96 - 1 - HG3 ARG 123 - QD1 LEU 62 lone 1 96 - 1 - HG3 ARG 103 - QD1 LEU 362 lone 1 81 - 2 - HG3 ARG 103 - QD1 LEU 62 lone 1 81 - 2 - ?HB3 LEU 73 - QD1 LEU 62 lone 0 27 - 0 - ?HB3 LEU 73 - QD1 LEU 362 lone 0 27 - 0 - Peak 2274 from c13no.peaks (1.90, 0.48, 25.37 ppm; 3.65 A): 4 out of 20 assignments used, quality = 0.98: HB3 PRO 112 + QD1 LEU 362 OK 69 95 - 73 - 3791=12, 1.8/3792=10, 2.3/3745=7, 2.3/3748=7...(27) HB3 PRO 112 + QD1 LEU 62 OK 68 95 - 72 - 3791=12, 1.8/3792=10, 2.3/3745=7, 2.3/3748=7...(27) QB ALA 61 + QD1 LEU 362 OK 58 100 - 58 - 3.6/889=9, 1596=9, 1595/2.1=7, 1600/3.1=5...(18) QB ALA 61 + QD1 LEU 62 OK 56 100 - 56 - 6.0=22, 3.6/889=10, 1595/2.1=7, 1600/3.1=6...(12) HB3 GLU 113 - QD1 LEU 362 OK 39 76 - 52 - 3.0/3837=8, 3.0/3835=7, 3.0/3832=7, 4.0/1274=6...(17) HB3 GLU 113 - QD1 LEU 62 OK 39 76 - 51 - 3.0/3837=8, 3.0/3835=6, 3.0/3832=6, 4.0/1274=6...(17) HB3 PRO 109 - QD1 LEU 362 OK 14 98 - 14 - 3686/2.1=2, 2265/2.1=1 HB3 PRO 109 - QD1 LEU 62 OK 14 98 - 14 - 3686/2.1=2, 2265/2.1=1 QB ARG 46 - QD1 LEU 62 poor 8 60 - 14 - 2.5/2196=2, 5.2/146=2, 6.2/151=1, ~667=1 QB ARG 46 - QD1 LEU 362 poor 8 60 - 14 - 2.5/2196=2, 5.2/146=2, 6.2/151=1, ~667=1 HG LEU 96 - QD1 LEU 362 lone 8 81 - 9 - ~3320=2, 3.0/2270=1 HG LEU 96 - QD1 LEU 62 lone 8 81 - 9 - ~3320=2, 3.0/2270=1 HB2 LYS 80 - QD1 LEU 362 lone 5 78 - 7 - HB2 LYS 80 - QD1 LEU 62 lone 5 78 - 7 - HB2 ARG 74 - QD1 LEU 362 lone 3 68 - 4 - HB2 ARG 74 - QD1 LEU 62 lone 3 68 - 4 - HB3 ARG 103 - QD1 LEU 362 lone 1 81 - 2 - HB3 ARG 103 - QD1 LEU 62 lone 1 81 - 2 - HB2 ARG 124 - QD1 LEU 362 lone 1 100 - 1 - HB2 ARG 124 - QD1 LEU 62 lone 1 100 - 1 - Peak 2275 from c13no.peaks (2.10, 0.48, 25.37 ppm; 3.65 A): 4 out of 30 assignments used, quality = 0.98: HB2 PRO 112 + QD1 LEU 362 OK 74 100 - 74 - 3792=12, 1.8/3791=11, 3752/2.1=9, 2.3/3745=7...(27) HB2 PRO 112 + QD1 LEU 62 OK 73 100 - 73 - 3792=12, 1.8/3791=11, 3752/2.1=8, 2.3/3745=7...(27) QB GLN 59 + QD1 LEU 62 OK 54 97 - 56 - 2.5/2196=9, 4.0/857=6, 3.3/842=6, 2.5/2207=5...(20) QB GLN 59 + QD1 LEU 362 OK 53 97 - 55 - 2.5/2196=9, 4.0/857=6, 3.3/842=6, 4.0/852=5...(20) QB GLU 114 - QD1 LEU 362 OK 35 93 - 38 - 4.0/1288=6, 5.3/3837=4, 6.1/1274=3, 7.0/1619=3...(15) QB GLU 114 - QD1 LEU 62 OK 35 93 - 37 - 4.0/1288=6, 5.3/3837=4, 6.1/1274=3, 7.0/1619=3...(15) HB2 GLU 60 - QD1 LEU 362 OK 15 68 - 22 - 5.7/1596=4, 6.4/2196=3, 6.9/842=3, 7.8/889=2...(9) HB2 GLU 60 - QD1 LEU 62 OK 15 68 - 22 - 5.7/1596=4, 6.4/2196=3, 6.9/842=3, 7.8/889=2...(8) HB3 PRO 58 - QD1 LEU 62 OK 14 71 - 20 - 4.9/2196=5, 4.1/842=5, 7.2/2207=2, 7.2/2208=2...(8) HB3 PRO 58 - QD1 LEU 362 OK 14 71 - 20 - 4.9/2196=5, 4.1/842=5, 7.2/2207=1, 7.2/2208=1...(8) HG2 PRO 109 - QD1 LEU 362 OK 13 99 - 13 - ~3686=1, 2.3/2274=1, ~3671=1, 1.8/2273=1 HG2 PRO 109 - QD1 LEU 62 OK 13 99 - 13 - ~3686=1, 2.3/2274=1, ~3671=1, 1.8/2273=1 HB2 LEU 118 - QD1 LEU 362 OK 11 81 - 13 - 6.9/1299=3, 7.6/1619=2, 3.1/2270=2, 3.1/2270=1 HB2 LEU 118 - QD1 LEU 62 OK 11 81 - 13 - 6.9/1299=3, 7.6/1619=2, 3.1/2270=2, 3.1/2270=1 QB GLU 67 - QD1 LEU 362 poor 9 78 - 11 - ~2310=1, 6.1/2306=1, 8.4/2306=1 QB GLU 67 - QD1 LEU 62 poor 8 78 - 11 - ~2310=1, 6.1/2306=1 QB GLU 85 - QD1 LEU 362 lone 5 76 - 6 - QB GLU 85 - QD1 LEU 62 lone 5 76 - 6 - HG3 PRO 97 - QD1 LEU 362 lone 4 100 - 4 - HG3 PRO 97 - QD1 LEU 62 lone 4 100 - 4 - QB PRO 75 - QD1 LEU 362 lone 4 97 - 4 - QB PRO 75 - QD1 LEU 62 lone 4 97 - 4 - QB GLN 105 - QD1 LEU 362 lone 3 100 - 3 - QB GLN 105 - QD1 LEU 62 lone 3 100 - 3 - HG3 PRO 98 - QD1 LEU 362 lone 3 100 - 3 - 6.4/2036=1 HG3 PRO 98 - QD1 LEU 62 lone 3 100 - 3 - HG3 PRO 40 - QD1 LEU 362 lone 2 97 - 2 - HG3 PRO 40 - QD1 LEU 62 lone 2 97 - 2 - HB3 PRO 38 - QD1 LEU 362 lone 1 83 - 2 - HB3 PRO 38 - QD1 LEU 62 lone 1 83 - 2 - Peak 2276 from c13no.peaks (2.48, 0.48, 25.37 ppm; 4.37 A): 4 out of 10 assignments used, quality = 0.95: HG2 GLU 113 + QD1 LEU 362 OK 57 85 - 67 - 1.8/3835=12, 3832=11, 3.6/3837=10, 5.2/1274=7...(22) HG2 GLU 113 + QD1 LEU 62 OK 56 85 - 66 - 1.8/3835=12, 3832=11, 3.6/3837=10, 5.2/1274=7...(22) HG2 GLN 59 + QD1 LEU 62 OK 52 87 - 60 - 3.5/857=10, 4.0/2196=9, 1.8/2207=9, 3.5/852=8...(16) HG2 GLN 59 + QD1 LEU 362 OK 51 87 - 58 - 3.5/857=10, 4.0/2196=9, 3.5/852=8, 1.8/2207=8...(16) HG3 GLN 64 - QD1 LEU 362 OK 31 100 - 31 - 5.5/2306=4, 2267/2.1=3, 2351/4.7=3, 8.2/905=3...(11) HG3 GLN 64 - QD1 LEU 62 OK 30 100 - 31 - 8.2/905=3, 2267/2.1=3, 5.5/2306=3, 2351/4.4=3...(10) QB GLU 90 - QD1 LEU 362 OK 25 95 - 26 - 2267/2.1=3, 3.3/2303=3, ~2311=2, 8.2/2277=2...(11) QB GLU 90 - QD1 LEU 62 OK 25 95 - 26 - 2267/2.1=3, 3.3/2303=3, ~2311=2, 8.2/2277=2...(11) HB3 CYS 69 - QD1 LEU 362 lone 3 73 - 4 - HB3 CYS 69 - QD1 LEU 62 lone 3 73 - 4 - Peak 2277 from c13no.peaks (3.08, 0.48, 25.37 ppm; 5.09 A): 8 out of 10 assignments used, quality = 0.91: HB2 PHE 92 + QD1 LEU 362 OK 54 85 - 63 - ~147=9, 3238/2.1=9, ~145=8, 2.4/2301=8...(19) HB2 PHE 92 + QD1 LEU 62 OK 53 85 - 63 - ~147=9, 3238/2.1=9, ~145=8, 2.4/2301=7...(18) HD2 ARG 66 + QD1 LEU 362 OK 19 99 - 19 - 2268/2.1=4, 2422/6.4=2, 6.0/2306=2, 8.9/2306=2...(7) HD2 ARG 66 + QD1 LEU 62 OK 18 99 - 18 - 2268/2.1=4, 2422/6.2=3, 6.0/2306=2, 8.9/2306=2 HB2 CYS 49 + QD1 LEU 362 OK 11 100 - 11 - 5.9/2036=5, 7.1/2302=2, 2268/2.1=1 HB2 CYS 49 + QD1 LEU 62 OK 11 100 - 11 - 5.9/2036=5, 7.1/2302=2, 2268/2.1=1 HE2 LYS 80 + QD1 LEU 362 OK 11 100 - 11 - 2268/2.1=2, 727/4.0=1 HE2 LYS 80 + QD1 LEU 62 OK 10 100 - 10 - 2268/2.1=2 HD2 ARG 78 - QD1 LEU 362 lone 4 83 - 5 - HD2 ARG 78 - QD1 LEU 62 lone 4 83 - 5 - Peak 2278 from c13no.peaks (0.29, 1.39, 26.98 ppm; 3.52 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + HG LEU 62 OK 100 100 - 100 - 2.1=100 QD2 LEU 62 + HG LEU 362 OK 83 100 - 84 - 2260/2.1=15, 2263=11, 2.1/2279=10, 3.1/2283=9...(34) QD1 LEU 73 - HG LEU 362 OK 37 98 - 37 - ~1781=5, 2269/2.1=4, 2284/3.0=3, ~1777=3...(13) QD1 LEU 73 - HG LEU 62 OK 36 98 - 36 - ~1781=5, 2269/2.1=4, 2284/3.0=3, ~1777=3...(12) HB3 ARG 44 - HG LEU 362 OK 17 100 - 17 - 2269/2.1=2, 2284/3.0=2, 4.6/687=1, ~1806=1...(9) HB3 ARG 44 - HG LEU 62 OK 17 100 - 17 - 2269/2.1=2, 2284/3.0=2, 4.6/687=1, 888/5.0=1...(7) ?HB3 LEU 73 - HG LEU 362 lone 0 41 - 1 - ?HB3 LEU 73 - HG LEU 62 lone 0 41 - 1 - Peak 2279 from c13no.peaks (0.48, 1.39, 26.98 ppm; 4.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 62 + HG LEU 62 OK 100 100 - 100 - 2.1=100 QD1 LEU 62 + HG LEU 362 OK 93 100 - 94 - 2260/2.1=18, 770/3.0=15, 2.1/2278=13, 3.1/2283=13...(37) ?HB3 LEU 73 - HG LEU 362 OK 14 69 - 21 - 2260/2.1=3, 770/3.0=2, 889/5.3=2, 1596/6.8=2...(7) ?HB3 LEU 73 - HG LEU 62 OK 14 69 - 20 - 2260/2.1=3, 770/3.0=2, 889/5.0=2, 1596/6.4=2...(7) Peak 2280 from c13no.peaks (0.76, 1.39, 26.98 ppm; 4.76 A): 7 out of 12 assignments used, quality = 0.92: QD1 LEU 65 + HG LEU 362 OK 44 97 - 45 - 2261/2.1=9, ~2374=6, ~2375=5, 887/5.3=5...(15) QD1 LEU 65 + HG LEU 62 OK 42 97 - 43 - 2261/2.1=9, ~2374=6, 887/5.0=5, ~2375=5...(13) HG LEU 73 + HG LEU 362 OK 32 65 - 48 - ~1781=9, 2261/2.1=6, 2.1/2278=6, ~1777=4...(19) HG LEU 73 + HG LEU 62 OK 31 65 - 48 - ~1781=9, 2261/2.1=6, 2.1/2278=6, ~1777=4...(19) QD1 LEU 87 + HG LEU 362 OK 21 71 - 30 - ~3110=5, 3115/2.1=5, ~3125=4, ~3130=3...(11) QD1 LEU 87 + HG LEU 62 OK 21 71 - 29 - ~3110=5, 3115/2.1=5, ~3125=4, ~3130=3...(11) QD1 LEU 84 + HG LEU 362 OK 20 71 - 29 - 2997/2.1=5, ~2939=4, ~2993=4, 2.3/2281=3...(9) QD1 LEU 84 - HG LEU 62 OK 20 71 - 28 - 2997/2.1=4, ~2939=4, ~2993=4, 2.3/2281=2...(9) ?HB3 LEU 73 - HG LEU 362 OK 17 97 - 18 - 2261/2.1=4, 887/5.3=2, 1598/6.8=1 ?HB3 LEU 73 - HG LEU 62 OK 17 97 - 18 - 2261/2.1=4, 887/5.0=2, 1598/6.4=2 QD2 LEU 89 - HG LEU 362 OK 16 65 - 25 - 3.1/2283=2, 4.8/2299=2, 6.5/2288=2, 887/5.3=1...(6) QD2 LEU 89 - HG LEU 62 OK 16 65 - 24 - 3.1/2283=2, 4.8/2299=2, 6.5/2288=1, 887/5.0=1...(6) Peak 2281 from c13no.peaks (1.76, 1.39, 26.98 ppm; 3.74 A): 2 out of 30 assignments used, quality = 1.00: HB2 LEU 62 + HG LEU 62 OK 99 99 - 100 - 3.0=100 HB2 LEU 62 + HG LEU 362 OK 86 99 - 87 - 1.8/2283=14, 151/2.1=10, 3.1/2279=10, ~770=9...(42) HB2 LEU 45 - HG LEU 362 OK 40 100 - 41 - 151/2.1=5, 2286/3.0=3, 152/2.1=3, 41=2...(19) HB2 LEU 45 - HG LEU 62 OK 40 100 - 40 - 151/2.1=5, 2286/3.0=3, 152/2.1=3, 41=2...(18) QB LEU 84 - HG LEU 362 OK 25 100 - 25 - 2939/2.1=4, ~2997=3, ~2993=2, ~2940=2...(9) QB LEU 84 - HG LEU 62 OK 24 100 - 24 - 2939/2.1=4, ~2997=3, ~2993=2, ~2940=2...(9) HB2 LEU 86 - HG LEU 362 OK 15 100 - 15 - ~1100=2, 780/2.1=2, 1.8/2283=1, 2273/2.1=1 HB2 LEU 86 - HG LEU 62 OK 15 100 - 15 - ~1100=2, 780/2.1=2, 1.8/2283=1, 2273/2.1=1 HG3 PRO 109 - HG LEU 362 OK 12 96 - 12 - 2.3/3686=2, 2.3/3671=1, 2.3/3674=1, 2273/2.1=1 QE MET 83 - HG LEU 362 OK 12 95 - 12 - 1635/2.1=4, 1639/3.7=1, ~2955=1 HG3 PRO 109 - HG LEU 62 OK 12 96 - 12 - 2.3/3686=2, 2.3/3671=1, 2.3/3674=1, 2273/2.1=1 QE MET 83 - HG LEU 62 OK 11 95 - 11 - 1635/2.1=4, ~2955=1, 1639/4.3=1 HG LEU 89 - HG LEU 362 poor 9 60 - 14 - 3.0/2283=2, 2.1/1942=1, 780/2.1=1, 5.5/2299=1 HG LEU 89 - HG LEU 62 poor 8 60 - 14 - 3.0/2283=2, 2.1/1942=1, 780/2.1=1, 5.5/2299=1 QD LYS 80 - HG LEU 362 lone 7 85 - 8 - QD LYS 80 - HG LEU 62 lone 6 85 - 7 - HB2 ARG 108 - HG LEU 362 lone 4 100 - 4 - HB2 ARG 108 - HG LEU 62 lone 4 100 - 4 - HG2 ARG 70 - HG LEU 362 lone 3 90 - 4 - HG2 ARG 70 - HG LEU 62 lone 3 90 - 3 - HG2 ARG 78 - HG LEU 362 lone 3 99 - 3 - HG2 ARG 78 - HG LEU 62 lone 3 99 - 3 - QB ARG 48 - HG LEU 362 lone 2 78 - 2 - QB ARG 48 - HG LEU 62 lone 2 78 - 2 - HG3 ARG 123 - HG LEU 362 lone 1 99 - 1 - HG3 ARG 123 - HG LEU 62 lone 1 99 - 1 - HG3 ARG 103 - HG LEU 362 lone 1 89 - 1 - HG3 ARG 103 - HG LEU 62 lone 1 89 - 1 - ?HB3 LEU 73 - HG LEU 362 lone 0 27 - 0 - ?HB3 LEU 73 - HG LEU 62 lone 0 27 - 0 - Peak 2282 from c13no.peaks (1.89, 1.39, 26.98 ppm; 4.48 A): 4 out of 14 assignments used, quality = 0.98: QB ALA 61 + HG LEU 62 OK 69 99 - 70 - 6.4=34, 1596/2.1=15, 1595/2.1=11, 3.6/884=10...(14) QB ALA 61 + HG LEU 362 OK 63 99 - 64 - 1596/2.1=14, 1595/2.1=10, 3.6/884=10, 1600/3.0=7...(17) HB3 PRO 112 + HG LEU 362 OK 63 78 - 81 - 2.3/3742=12, 3791/2.1=12, ~3792=11, ~3745=9...(29) HB3 PRO 112 + HG LEU 62 OK 63 78 - 80 - 2.3/3742=12, 3791/2.1=12, ~3792=11, ~3745=9...(29) HB3 PRO 109 - HG LEU 362 OK 19 100 - 19 - 3686=4, 3.0/3671=2, 3.0/3674=2, 2265/2.1=2...(6) HB3 PRO 109 - HG LEU 62 OK 18 100 - 18 - 3686=4, 3.0/3671=2, 3.0/3674=2, 2265/2.1=2...(6) HG LEU 96 - HG LEU 362 OK 15 96 - 15 - 2.1/3320=4, 3.0/2288=2, ~2270=1, 5.2/2298=1 HG LEU 96 - HG LEU 62 OK 15 96 - 15 - 2.1/3320=4, 3.0/2288=2, ~2270=1, 5.2/2298=1 QB ARG 66 - HG LEU 362 OK 14 71 - 19 - ~948=4, 5.8/2280=2, ~2306=2, ~2268=2...(8) QB ARG 66 - HG LEU 62 OK 13 71 - 19 - ~948=4, 5.8/2280=2, ~2306=2, ~2268=2...(8) HB2 LYS 80 - HG LEU 362 lone 9 95 - 9 - HB2 LYS 80 - HG LEU 62 lone 9 95 - 9 - HB2 ARG 124 - HG LEU 62 lone 1 97 - 1 - HB2 ARG 124 - HG LEU 362 lone 1 97 - 1 - Peak 2283 from c13no.peaks (1.31, 1.39, 26.98 ppm; 3.35 A): 2 out of 8 assignments used, quality = 1.00: HB3 LEU 62 + HG LEU 62 OK 100 100 - 100 - 3.0=100 HB3 LEU 62 + HG LEU 362 OK 78 100 - 78 - 770/2.1=11, 3.1/2279=8, 2284/2.1=7, 3.1/2278=7...(38) HB3 LEU 89 - HG LEU 362 OK 13 87 - 15 - ~3177=2, 2286/3.0=1, 4.6/2299=1 HB3 LEU 89 - HG LEU 62 OK 12 87 - 14 - ~3177=2, 2286/3.0=1, 4.6/2299=1 HB3 LEU 86 - HG LEU 362 poor 8 76 - 11 - ~1100=1, 1.8/2281=1 HB3 LEU 86 - HG LEU 62 poor 8 76 - 11 - ~1100=1 ?HB3 LEU 73 - HG LEU 362 lone 7 87 - 8 - 2271/2.1=1, 2264/2.1=1 ?HB3 LEU 73 - HG LEU 62 lone 6 87 - 7 - 2271/2.1=1, 2264/2.1=1 Peak 2284 from c13no.peaks (0.29, 1.31, 42.19 ppm; 3.87 A): 3 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + HB3 LEU 62 OK 100 100 - 100 - 3.1=100 QD2 LEU 62 + HB3 LEU 362 OK 91 100 - 91 - 2.1/770=15, 2260/3.1=14, 2.1/2283=14, 2264=11...(45) QD1 LEU 73 + HB3 LEU 362 OK 45 98 - 46 - 2.1/1781=12, 2278/3.0=4, 2269/3.1=4, 152/1.8=3...(17) QD1 LEU 73 - HB3 LEU 62 OK 44 98 - 45 - 2.1/1781=12, 2278/3.0=4, 2269/3.1=4, 152/1.8=3...(17) HB3 ARG 44 - HB3 LEU 362 OK 20 100 - 20 - 888/4.0=2, 2278/3.0=2, 2269/3.1=2, 147/2.9=2...(11) HB3 ARG 44 - HB3 LEU 62 OK 20 100 - 20 - 888/3.8=2, 2278/3.0=2, 2269/3.1=2, 152/1.8=2...(11) ?HB3 LEU 73 - HB3 LEU 362 lone 0 41 - 1 - ?HB3 LEU 73 - HB3 LEU 62 lone 0 41 - 1 - Peak 2285 from c13no.peaks (1.75, 1.31, 42.19 ppm; 3.17 A): 2 out of 28 assignments used, quality = 1.00: HB2 LEU 62 + HB3 LEU 62 OK 100 100 - 100 - 1.8=100 HB2 LEU 62 + HB3 LEU 362 OK 76 100 - 76 - 2286=11, 3.1/770=8, 3.0/2283=8, 151/3.1=6...(42) HB2 LEU 45 - HB3 LEU 362 OK 34 100 - 34 - 2286=5, 151/3.1=3, ~45=2, 3.0/2287=2...(12) HB2 LEU 45 - HB3 LEU 62 OK 33 100 - 33 - 2286=5, 151/3.1=3, ~45=2, 883/3.8=2...(12) QB LEU 84 - HB3 LEU 362 OK 20 100 - 20 - 2939/3.1=2, 319/2.9=1, ~2997=1, 2938/1781=1...(8) QB LEU 84 - HB3 LEU 62 OK 20 100 - 20 - 2939/3.1=2, 319/3.0=1, 2938/1781=1, ~2997=1...(8) HG LEU 89 - HB3 LEU 362 OK 12 85 - 14 - HG LEU 89 - HB3 LEU 62 OK 11 85 - 13 - HB2 LEU 86 - HB3 LEU 62 OK 11 93 - 12 - HB2 LEU 86 - HB3 LEU 362 OK 11 93 - 11 - QE MET 83 - HB3 LEU 362 lone 7 76 - 9 - 1635/3.1=2, 1639/2.9=1, 2937/1781=1, 2937/1781=1 HG3 PRO 109 - HB3 LEU 362 lone 7 100 - 7 - HG3 PRO 109 - HB3 LEU 62 lone 7 100 - 7 - QE MET 83 - HB3 LEU 62 lone 7 76 - 9 - 1635/3.1=2, 2937/1781=1, 2937/1781=1 QD LYS 80 - HB3 LEU 362 lone 7 98 - 7 - QD LYS 80 - HB3 LEU 62 lone 6 98 - 7 - HG2 ARG 70 - HB3 LEU 362 lone 2 99 - 2 - HG2 ARG 70 - HB3 LEU 62 lone 2 99 - 2 - HG2 ARG 78 - HB3 LEU 362 lone 2 87 - 2 - HG2 ARG 78 - HB3 LEU 62 lone 2 87 - 2 - HB2 ARG 108 - HB3 LEU 362 lone 1 95 - 1 - HB2 ARG 108 - HB3 LEU 62 lone 1 95 - 1 - HG3 ARG 123 - HB3 LEU 362 lone 1 100 - 1 - HG3 ARG 103 - HB3 LEU 362 lone 1 99 - 1 - HG3 ARG 103 - HB3 LEU 62 lone 1 99 - 1 - HG3 ARG 123 - HB3 LEU 62 lone 1 100 - 1 - ?HB3 LEU 73 - HB3 LEU 362 lone 0 29 - 0 - ?HB3 LEU 73 - HB3 LEU 62 lone 0 29 - 0 - Peak 2286 from c13no.peaks (1.31, 1.75, 42.19 ppm; 3.11 A): 2 out of 16 assignments used, quality = 1.00: HB3 LEU 62 + HB2 LEU 62 OK 100 100 - 100 - 1.8=100 HB3 LEU 62 + HB2 LEU 362 OK 74 100 - 74 - 2285=9, 770/3.1=8, 2283/3.0=8, 3.1/151=6...(41) HB3 LEU 62 - HB2 LEU 345 OK 32 100 - 32 - 2285=4, 3.1/151=3, ~45=2, 3.8/883=2...(12) HB3 LEU 62 - HB2 LEU 45 OK 32 100 - 32 - 2285=4, 3.1/151=3, ~45=2, 3.8/883=2...(12) HB3 LEU 89 - HB2 LEU 345 OK 21 86 - 24 - 853/3.1=2, 3170=2, 1.8/368=1, ~369=1...(7) HB3 LEU 89 - HB2 LEU 45 OK 20 86 - 24 - 853/3.1=2, 3170=2, 1.8/368=1, ~369=1...(7) HB3 LEU 89 - HB2 LEU 362 OK 14 87 - 17 - 2283/3.0=1, 3170=1 HB3 LEU 89 - HB2 LEU 62 OK 14 87 - 16 - 2283/3.0=1, 3170=1 HB3 LEU 86 - HB2 LEU 62 poor 8 76 - 11 - HB3 LEU 86 - HB2 LEU 362 poor 8 76 - 11 - ?HB3 LEU 73 - HB2 LEU 362 lone 7 87 - 8 - 2283/3.0=1, 2271/3.1=1 ?HB3 LEU 73 - HB2 LEU 62 lone 6 87 - 7 - HB3 LEU 86 - HB2 LEU 45 lone 4 75 - 6 - HB3 LEU 86 - HB2 LEU 345 lone 4 75 - 6 - ?HB3 LEU 73 - HB2 LEU 345 lone 1 86 - 1 - ?HB3 LEU 73 - HB2 LEU 45 lone 1 86 - 1 - Peak 2287 from c13no.peaks (1.31, 3.78, 58.45 ppm; 3.63 A): 2 out of 16 assignments used, quality = 1.00: HB3 LEU 62 + HA LEU 62 OK 100 100 - 100 - 3.0=100 HB3 LEU 62 + HA LEU 362 OK 79 100 - 79 - 770/4.0=9, 2283/3.7=8, 885/2.9=7, 3.1/146=7...(42) HB3 LEU 62 - HA LEU 345 OK 29 83 - 34 - 2286/3.0=3, 3.1/146=3, 769=2, 3.1/147=2...(13) HB3 LEU 62 - HA LEU 45 OK 28 83 - 34 - 2286/3.0=3, 3.1/146=3, 769=2, 3.1/147=2...(13) HB3 LEU 89 - HA LEU 362 OK 16 87 - 19 - 885/2.9=1, 2286/2.9=1, 2283/3.7=1, 4.6/411=1 HB3 LEU 89 - HA LEU 62 OK 16 87 - 18 - 885/3.0=1, 2286/3.0=1, 4.6/411=1, 2283/4.3=1 HB3 LEU 89 - HA LEU 345 OK 13 66 - 20 - 853/3.9=2, 2286/3.0=2, 3.1/764=1, 3169/3.9=1...(8) HB3 LEU 89 - HA LEU 45 OK 13 66 - 20 - 853/4.0=2, 2286/3.0=2, 3.1/764=1, 3169/4.0=1...(8) ?HB3 LEU 73 - HA LEU 362 poor 9 87 - 10 - 1600/4.8=2, 885/2.9=1, 901/3.6=1, 894/6.3=1...(6) ?HB3 LEU 73 - HA LEU 62 lone 9 87 - 10 - 1600/4.6=2, 885/3.0=1, 901/3.6=1, 894/6.4=1 HB3 LEU 86 - HA LEU 362 poor 9 76 - 11 - 3.2/383=1 HB3 LEU 86 - HA LEU 62 poor 9 76 - 11 - 3.2/383=1 HB3 LEU 86 - HA LEU 345 lone 5 56 - 9 - 3.2/383=1, 4.1/1956=1 HB3 LEU 86 - HA LEU 45 lone 5 56 - 9 - 3.2/383=1, 4.1/1956=1 ?HB3 LEU 73 - HA LEU 345 lone 1 66 - 1 - ?HB3 LEU 73 - HA LEU 45 lone 1 66 - 1 - Peak 2288 from c13no.peaks (0.91, 1.39, 26.98 ppm; 4.63 A): 9 out of 22 assignments used, quality = 0.90: QG1 VAL 88 + HG LEU 362 OK 31 100 - 31 - ~3148=7, 2262/2.1=6, 2270/2.1=5, ~3141=4...(9) QG1 VAL 88 + HG LEU 62 OK 30 100 - 30 - ~3148=7, 2262/2.1=6, 2270/2.1=5, ~3141=4...(8) QD1 LEU 93 + HG LEU 362 OK 25 68 - 36 - 2.1/3253=3, 2262/2.1=3, 4.7/2300=3, 6.9/2298=3...(16) QD1 LEU 93 + HG LEU 62 OK 24 68 - 35 - 2262/2.1=3, 2.1/3253=3, 6.9/2298=3, 4.7/2300=3...(16) HB3 LEU 96 + HG LEU 362 OK 19 97 - 19 - 3.2/3320=3, 2270/2.1=2, 2262/2.1=2, 886/5.3=2...(6) QD2 LEU 118 + HG LEU 362 OK 19 99 - 19 - 2270/2.1=4, 2262/2.1=3, 6.8/1295=3, ~2270=1...(6) HB3 LEU 96 + HG LEU 62 OK 19 97 - 19 - 3.2/3320=3, 2270/2.1=2, 2262/2.1=2, 886/5.0=2...(6) QD2 LEU 118 + HG LEU 62 OK 19 99 - 19 - 2270/2.1=4, 2262/2.1=3, 6.8/1295=2, ~2270=1...(6) QG2 ILE 100 + HG LEU 362 OK 17 98 - 18 - ~3462=3, 2270/2.1=3, 2262/2.1=2, 8.8/1207=1 QG2 ILE 100 - HG LEU 62 OK 17 98 - 18 - ~3462=3, 2270/2.1=3, 2262/2.1=2, 8.8/1207=1 QD1 LEU 118 - HG LEU 362 OK 15 76 - 20 - 6.8/1295=3, ~2270=2, 3923/5.3=2, 2270/2.1=2...(7) QD1 LEU 118 - HG LEU 62 OK 15 76 - 20 - 6.8/1295=2, ~2270=2, 3923/5.0=2, 2270/2.1=2...(7) QD2 LEU 86 - HG LEU 362 OK 15 85 - 18 - 2262/2.1=3, 2270/2.1=2, 3.1/2283=1, 3.1/2281=1 QD2 LEU 86 - HG LEU 62 OK 15 85 - 17 - 2262/2.1=3, 2270/2.1=2, 3.1/2283=1, 3.1/2281=1 QG1 VAL 77 - HG LEU 362 lone 7 99 - 7 - 2270/2.1=1, 2262/2.1=1 QG1 VAL 77 - HG LEU 62 lone 7 99 - 7 - 2270/2.1=1, 2262/2.1=1 QD1 ILE 100 - HG LEU 362 lone 6 60 - 10 - ~2270=1, ~2262=1, 2270/2.1=1, 8.4/1207=1 ?HB3 LEU 73 - HG LEU 362 lone 6 100 - 6 - 2270/2.1=1 QD1 ILE 100 - HG LEU 62 lone 6 60 - 10 - ~2270=1, ~2262=1, 2270/2.1=1, 8.4/1207=1 ?HB3 LEU 73 - HG LEU 62 lone 6 100 - 6 - 2270/2.1=1 QG2 VAL 77 - HG LEU 362 lone 5 76 - 6 - QG2 VAL 77 - HG LEU 62 lone 5 76 - 6 - Peak 2289 from c13no.peaks (3.97, 0.29, 24.07 ppm; 3.55 A): 4 out of 26 assignments used, quality = 0.96: HA PRO 112 + QD2 LEU 362 OK 61 96 - 64 - 3742/2.1=9, 3745/2.1=8, 2.3/3752=8, 3746=8...(21) HA PRO 112 + QD2 LEU 62 OK 61 96 - 64 - 3742/2.1=9, 3745/2.1=8, 2.3/3752=8, 3746=8...(20) HA GLN 59 + QD2 LEU 362 OK 46 96 - 48 - 2196/2.1=9, 2195=5, ~842=4, 2198/3.1=3...(21) HA GLN 59 + QD2 LEU 62 OK 46 96 - 48 - 2196/2.1=9, 2195=5, ~842=4, 2.5/2266=3...(20) HA GLN 91 - QD2 LEU 362 OK 37 100 - 37 - 3.6/2317=9, 3.0/2312=3, 6.2/147=2, 5.4/3228=2...(15) HA GLN 91 - QD2 LEU 62 OK 36 100 - 36 - 3.6/2317=8, 3.0/2312=3, 6.2/147=2, 5.4/3228=2...(14) HA PHE 92 - QD2 LEU 362 OK 30 71 - 43 - 3.0/2317=10, 3.7/147=6, 3.0/2268=4, 3.0/2268=4...(11) HA PHE 92 - QD2 LEU 62 OK 30 71 - 43 - 3.0/2317=10, 3.7/147=6, 3.0/2268=4, 3.0/2268=4...(12) HA ARG 46 - QD2 LEU 62 OK 16 95 - 17 - 2196/2.1=2, ~667=1, 2195=1, 2291/2.1=1 HA ARG 46 - QD2 LEU 362 OK 16 95 - 17 - 2196/2.1=2, ~667=1, 2195=1, 2291/2.1=1 HB3 SER 111 - QD2 LEU 362 OK 12 68 - 17 - 6.0/3746=3, 6.7/3747=2, 6.7/3749=2, 7.2/3752=2...(8) HB3 SER 111 - QD2 LEU 62 OK 12 68 - 17 - 6.0/3746=3, 6.7/3747=2, 6.7/3749=2, 7.2/3752=2...(8) HA GLN 82 - QD2 LEU 362 OK 10 92 - 11 - 3.6/1073=2, 5.3/2972=1 HA GLN 82 - QD2 LEU 62 poor 10 92 - 11 - 3.6/1073=2, 5.3/2972=1 HA GLN 71 - QD2 LEU 362 lone 9 97 - 9 - 3.6/2310=1 HA GLN 71 - QD2 LEU 62 lone 8 97 - 9 - 3.6/2310=1 QA GLY 121 - QD2 LEU 62 lone 4 98 - 4 - 6.4/3950=2 QA GLY 121 - QD2 LEU 362 lone 4 98 - 4 - 6.4/3950=2 HA GLN 105 - QD2 LEU 362 lone 4 99 - 4 - HA GLN 105 - QD2 LEU 62 lone 4 99 - 4 - QA GLY 127 - QD2 LEU 362 lone 2 100 - 2 - QA GLY 127 - QD2 LEU 62 lone 2 100 - 2 - QA GLY 106 - QD2 LEU 62 lone 2 90 - 2 - QA GLY 106 - QD2 LEU 362 lone 2 90 - 2 - HB3 SER 79 - QD2 LEU 362 lone 1 60 - 2 - HB3 SER 79 - QD2 LEU 62 lone 1 60 - 2 - Peak 2290 from c13no.peaks (3.97, 0.48, 25.37 ppm; 3.56 A): 4 out of 26 assignments used, quality = 0.97: HA PRO 112 + QD1 LEU 362 OK 63 96 - 66 - 2.3/3791=9, 3742/2.1=9, 2.3/3792=9, 3745=8...(22) HA PRO 112 + QD1 LEU 62 OK 63 96 - 66 - 2.3/3791=9, 3742/2.1=9, 2.3/3792=9, 3745=8...(22) HA GLN 59 + QD1 LEU 62 OK 51 96 - 54 - 2196=11, 2.9/842=6, 2195/2.1=5, 4.0/2207=4...(19) HA GLN 59 + QD1 LEU 362 OK 51 96 - 54 - 2196=11, 2.9/842=6, 2195/2.1=5, 5.9/857=3...(20) HA PHE 92 - QD1 LEU 362 OK 24 71 - 34 - ~2317=6, 3.0/2277=4, 3228/2.1=3, 3.7/2301=3...(12) HA GLN 91 - QD1 LEU 362 OK 24 100 - 24 - 2289/2.1=3, ~2312=2, 6.3/2277=2, 1863/4.7=2...(9) HA PHE 92 - QD1 LEU 62 OK 24 71 - 34 - ~2317=6, 3.0/2277=4, 3228/2.1=3, 3.7/2301=3...(12) HA GLN 91 - QD1 LEU 62 OK 24 100 - 24 - 2289/2.1=3, ~2312=2, 6.3/2277=2, 1863/4.4=2...(9) HA ARG 46 - QD1 LEU 62 OK 16 95 - 17 - 2196=2, 5.8/151=1, 5.4/146=1, ~667=1...(6) HA ARG 46 - QD1 LEU 362 OK 16 95 - 17 - 2196=2, 5.8/151=1, ~667=1, 5.4/146=1...(6) HB3 SER 111 - QD1 LEU 362 OK 13 68 - 20 - 6.0/3745=3, 6.7/3750=3, 6.7/3748=2, 7.2/3791=2...(8) HB3 SER 111 - QD1 LEU 62 OK 13 68 - 19 - 6.0/3745=3, 6.7/3750=2, 6.7/3748=2, 7.2/3791=2...(8) HA GLN 71 - QD1 LEU 362 lone 4 97 - 5 - HA GLN 71 - QD1 LEU 62 lone 4 97 - 4 - HA GLN 105 - QD1 LEU 62 lone 4 99 - 4 - HA GLN 105 - QD1 LEU 362 lone 4 99 - 4 - HA GLN 82 - QD1 LEU 362 lone 3 92 - 4 - HA GLN 82 - QD1 LEU 62 lone 3 92 - 4 - QA GLY 127 - QD1 LEU 62 lone 3 100 - 2 - QA GLY 127 - QD1 LEU 362 lone 3 100 - 2 - QA GLY 106 - QD1 LEU 62 lone 2 90 - 3 - QA GLY 106 - QD1 LEU 362 lone 2 90 - 3 - QA GLY 121 - QD1 LEU 62 lone 2 98 - 2 - QA GLY 121 - QD1 LEU 362 lone 2 98 - 2 - HB3 SER 79 - QD1 LEU 362 lone 1 60 - 1 - HB3 SER 79 - QD1 LEU 62 lone 1 60 - 1 - Peak 2291 from c13no.peaks (3.97, 1.39, 26.98 ppm; 4.48 A): 4 out of 26 assignments used, quality = 0.98: HA PRO 112 + HG LEU 362 OK 71 96 - 75 - 3742=13, 3745/2.1=13, 3746/2.1=11, ~3791=10...(24) HA PRO 112 + HG LEU 62 OK 71 96 - 74 - 3742=13, 3745/2.1=13, 3746/2.1=11, ~3791=10...(24) HA GLN 59 + HG LEU 362 OK 56 96 - 59 - 2196/2.1=14, 2195/2.1=8, 2.9/839=8, ~842=7...(19) HA GLN 59 + HG LEU 62 OK 55 96 - 58 - 2196/2.1=14, 2195/2.1=8, 2.9/839=8, ~842=7...(18) HA PHE 92 - HG LEU 362 OK 36 71 - 51 - ~2317=10, 3.7/145=6, 3228/2.1=5, ~2277=5...(15) HA PHE 92 - HG LEU 62 OK 36 71 - 51 - ~2317=10, 3.7/145=6, 3228/2.1=5, ~2277=5...(15) HA GLN 91 - HG LEU 362 OK 31 100 - 31 - ~2312=4, 2289/2.1=4, 6.2/2298=3, 2290/2.1=3...(13) HA GLN 91 - HG LEU 62 OK 30 100 - 30 - ~2312=4, 2289/2.1=4, 6.2/2298=3, 2290/2.1=3...(13) HA ARG 46 - HG LEU 362 OK 23 95 - 24 - 3.0/667=4, 2196/2.1=3, 2195/2.1=2, 5.8/2281=2...(13) HA ARG 46 - HG LEU 62 OK 23 95 - 24 - 3.0/667=4, 2196/2.1=3, 2195/2.1=2, 5.8/2281=2...(13) HB3 SER 111 - HG LEU 362 OK 12 68 - 18 - 6.0/3742=5, 7.4/1270=2, 7.2/2282=2, 6.7/3779=2...(8) HB3 SER 111 - HG LEU 62 OK 12 68 - 18 - 6.0/3742=5, 7.4/1270=2, 7.2/2282=2, 6.7/3779=2...(7) HA GLN 71 - HG LEU 362 lone 7 97 - 7 - HA GLN 71 - HG LEU 62 lone 6 97 - 7 - HA GLN 82 - HG LEU 362 lone 5 92 - 5 - 2289/2.1=1 HA GLN 105 - HG LEU 362 lone 5 99 - 5 - HA GLN 105 - HG LEU 62 lone 4 99 - 4 - HA GLN 82 - HG LEU 62 lone 4 92 - 5 - QA GLY 106 - HG LEU 362 lone 4 90 - 4 - QA GLY 106 - HG LEU 62 lone 4 90 - 4 - QA GLY 127 - HG LEU 362 lone 3 100 - 3 - QA GLY 127 - HG LEU 62 lone 3 100 - 3 - QA GLY 121 - HG LEU 362 lone 3 98 - 3 - QA GLY 121 - HG LEU 62 lone 3 98 - 3 - HB3 SER 79 - HG LEU 362 lone 1 60 - 2 - HB3 SER 79 - HG LEU 62 lone 1 60 - 2 - Peak 2292 from c13no.peaks (7.74, 3.78, 58.45 ppm; 4.47 A): 2 out of 20 assignments used, quality = 0.97: H ALA 63 + HA LEU 62 OK 92 92 - 100 - 3.6=100 H ALA 63 + HA LEU 362 OK 68 92 - 74 - 176/2.9=12, 901/2.9=10, 905/4.0=10, 899/2.9=8...(24) H GLU 90 - HA LEU 362 OK 32 100 - 32 - 2296/2.9=4, 411=4, 2311/4.0=3, 1878/2.9=3...(12) H GLU 90 - HA LEU 62 OK 31 100 - 31 - 2296/3.0=4, 411=4, 2311/4.0=3, 1878/3.0=3...(11) H ALA 117 - HA LEU 362 OK 27 89 - 31 - 1299/4.0=8, 1295/3.7=5, 2296/2.9=4, 2311/4.0=3...(9) H ALA 117 - HA LEU 62 OK 26 89 - 29 - 1299/4.0=8, 1295/4.3=4, 2296/3.0=3, 2311/4.0=3...(8) H ALA 63 - HA LEU 345 OK 17 71 - 24 - 4.8/146=3, 899/3.0=3, 391=2, 4.6/2287=2...(11) H ALA 63 - HA LEU 45 OK 17 71 - 23 - 4.8/146=3, 899/3.0=2, 4.6/2287=2, 391=2...(11) H GLU 90 - HA LEU 345 OK 12 82 - 15 - ~1868=2, 411=2, 1878/3.0=1, ~1875=1...(7) H GLU 90 - HA LEU 45 OK 12 82 - 14 - ~1868=2, 411=2, 1878/3.0=1, ~1875=1...(7) H HIS 51 - HA LEU 362 lone 6 87 - 7 - 176/2.9=1 H HIS 51 - HA LEU 62 lone 6 87 - 7 - 176/3.0=1 H THR 56 - HA LEU 62 lone 5 65 - 7 - 176/3.0=2, ~874=1 H THR 56 - HA LEU 362 lone 5 65 - 7 - 176/2.9=2, ~874=1 H HIS 51 - HA LEU 45 lone 4 66 - 6 - 7.9/759=1 H HIS 51 - HA LEU 345 lone 4 66 - 6 - 7.9/759=1 H ALA 117 - HA LEU 45 lone 3 68 - 4 - H ALA 117 - HA LEU 345 lone 3 68 - 4 - H THR 56 - HA LEU 345 lone 0 47 - 1 - H THR 56 - HA LEU 45 lone 0 47 - 1 - Peak 2293 from c13no.peaks (8.65, 3.78, 58.45 ppm; 4.22 A): 8 out of 12 assignments used, quality = 0.88: H LEU 65 + HA LEU 362 OK 42 85 - 49 - 2315/4.0=8, 934/4.3=6, 203=5, 202/3.6=5...(19) H LEU 65 + HA LEU 62 OK 39 85 - 46 - 2315/4.0=7, 934/5.0=6, 202/3.6=5, 203=5...(17) H ARG 66 + HA LEU 362 OK 21 63 - 34 - 2319/5.4=6, 1698/4.3=3, 948/4.0=3, 4.5/203=3...(13) H ARG 66 + HA LEU 62 OK 20 63 - 33 - 2319/5.4=6, 1698/5.0=3, 948/4.0=3, 4.5/203=3...(13) HE ARG 44 + HA LEU 362 OK 16 92 - 17 - 654/4.3=4, 2315/4.0=3, 2306/4.0=2, 181/6.4=1 HE ARG 44 + HA LEU 62 OK 15 92 - 16 - 2315/4.0=3, 654/5.0=3, 2306/4.0=2, 181/6.5=1 HE ARG 44 + HA LEU 345 OK 12 71 - 18 - 655/6.7=4, 657/6.7=3, 1839/8.0=3, 1835/8.0=2...(7) HE ARG 44 + HA LEU 45 OK 12 71 - 17 - 8.4=13, ~1818=2, 4.7/147=2 H LEU 65 - HA LEU 345 poor 8 64 - 12 - 201/3.0=1, 938/6.1=1, 937/6.7=1, 939/5.3=1 H LEU 65 - HA LEU 45 poor 7 64 - 11 - 938/6.1=1, 201/2.9=1, 939/5.4=1 H ARG 66 - HA LEU 345 lone 3 45 - 7 - H ARG 66 - HA LEU 45 lone 3 45 - 6 - Peak 2294 from c13no.peaks (8.14, 3.78, 58.45 ppm; 3.51 A): 4 out of 20 assignments used, quality = 0.98: H LEU 62 + HA LEU 62 OK 85 85 - 100 - 3.0=100 H LEU 62 + HA LEU 362 OK 50 85 - 59 - 889/4.0=7, 885/2.9=7, 176/3.6=6, 878=6...(23) H GLN 64 + HA LEU 62 OK 48 97 - 49 - 6.5=16, 180/3.6=8, 911/5.0=8, 1877/3.0=3...(15) H LEU 45 + HA LEU 45 OK 45 45 - 100 - 2.9=100 H GLN 64 - HA LEU 362 OK 39 97 - 40 - 180/3.6=6, 911/4.3=6, 4.6/2293=3, 1877/2.9=3...(17) H LEU 93 - HA LEU 362 OK 26 100 - 26 - 1173/4.0=3, 2300/3.7=2, 4.5/1852=2, 1877/2.9=2...(8) H LEU 93 - HA LEU 62 OK 24 100 - 24 - 1173/4.0=3, 2300/4.3=2, 4.5/1852=2, 1877/3.0=2...(7) H LEU 45 - HA LEU 345 OK 22 45 - 50 - 125/3.6=6, 688/3.9=4, 681=4, 687/3.0=4...(23) H LEU 93 - HA LEU 345 OK 16 82 - 20 - 443=2, 765/3.0=2 H LEU 93 - HA LEU 45 OK 16 82 - 19 - 443=2, 765/3.0=2 H LEU 62 - HA LEU 345 OK 16 64 - 24 - 884/3.0=3, 883/3.0=3, 4.4/146=2, 3.8/2287=2...(7) H LEU 62 - HA LEU 45 OK 16 64 - 24 - 884/3.0=3, 883/3.0=3, 4.4/146=2, 3.8/2287=2...(7) H LEU 45 - HA LEU 362 OK 14 63 - 22 - 1877/2.9=2, 685/2.9=1, 681=1, 687/3.7=1...(9) H LEU 45 - HA LEU 62 OK 13 63 - 21 - 1877/3.0=2, 685/3.0=1, 681=1, 4.0/145=1...(8) H GLN 64 - HA LEU 45 lone 7 78 - 10 - H GLN 64 - HA LEU 345 lone 7 78 - 9 - HE1 HIS 51 - HA LEU 362 lone 1 85 - 1 - HE1 HIS 51 - HA LEU 62 lone 1 85 - 1 - HE1 HIS 51 - HA LEU 45 lone 0 64 - 1 - HE1 HIS 51 - HA LEU 345 lone 0 64 - 1 - Peak 2295 from c13no.peaks (8.52, 1.75, 42.19 ppm; 5.22 A): 5 out of 28 assignments used, quality = 0.96: H ALA 116 + HB2 LEU 362 OK 59 97 - 61 - 978/3.1=13, ~1619=11, 2297/1.8=9, 977/3.1=9...(15) H ALA 116 + HB2 LEU 62 OK 58 97 - 60 - 978/3.1=13, ~1619=11, 2297/1.8=9, 977/3.1=9...(14) H GLN 59 + HB2 LEU 362 OK 42 68 - 61 - 842/3.1=9, ~2196=8, 838=8, 839/3.0=7...(21) H GLN 59 + HB2 LEU 62 OK 42 68 - 61 - 842/3.1=9, ~2196=8, 838=8, 839/3.0=7...(20) H LEU 89 + HB2 LEU 362 OK 38 99 - 38 - 1133/3.1=6, 2297/1.8=5, 2305/3.1=4, ~3177=3...(13) H LEU 89 - HB2 LEU 62 OK 37 99 - 38 - 1133/3.1=6, 2297/1.8=5, 2305/3.1=4, ~3177=3...(13) H LEU 89 - HB2 LEU 345 OK 27 98 - 28 - 4.0/3170=3, ~364=2, 4.0/368=2, 3198/3.1=2...(14) H LEU 89 - HB2 LEU 45 OK 27 98 - 27 - 4.0/3170=3, ~364=2, 4.0/368=2, 3198/3.1=2...(14) H LEU 68 - HB2 LEU 362 OK 11 100 - 11 - 2314/3.1=2, 978/3.1=2, 2297/1.8=2 H LEU 68 - HB2 LEU 62 OK 11 100 - 10 - 2314/3.1=2, 978/3.1=2, 2297/1.8=2 H ALA 116 - HB2 LEU 345 poor 10 97 - 10 - H ALA 116 - HB2 LEU 45 poor 10 97 - 10 - H SER 79 - HB2 LEU 345 poor 8 70 - 11 - 6.9/2851=1, 6.4/284=1, 6.9/289=1, 4.6/1040=1 H SER 79 - HB2 LEU 45 poor 8 70 - 11 - 6.9/2851=1, 6.4/284=1, 6.9/289=1, 4.6/1040=1 H GLN 59 - HB2 LEU 45 lone 7 68 - 10 - 838=1, 839/1.8=1 H GLN 101 - HB2 LEU 362 lone 7 85 - 8 - 1133/3.1=1, 3.6/1875=1, 2305/3.1=1 H GLN 101 - HB2 LEU 62 lone 7 85 - 8 - 1133/3.1=1, 3.6/1875=1, 2305/3.1=1 H GLN 59 - HB2 LEU 345 lone 7 68 - 10 - 838=1, 839/1.8=1 H SER 79 - HB2 LEU 362 lone 5 71 - 8 - H SER 79 - HB2 LEU 62 lone 5 71 - 7 - H LEU 68 - HB2 LEU 345 lone 5 100 - 5 - H LEU 68 - HB2 LEU 45 lone 5 100 - 5 - H GLN 101 - HB2 LEU 45 lone 3 84 - 4 - H GLN 101 - HB2 LEU 345 lone 3 84 - 4 - H GLY 127 - HB2 LEU 362 lone 2 68 - 3 - H GLY 127 - HB2 LEU 62 lone 2 68 - 3 - H GLY 127 - HB2 LEU 45 lone 1 68 - 2 - H GLY 127 - HB2 LEU 345 lone 1 68 - 1 - Peak 2296 from c13no.peaks (7.75, 1.31, 42.19 ppm; 4.27 A): 4 out of 10 assignments used, quality = 0.95: H ALA 63 + HB3 LEU 62 OK 72 81 - 90 - 4.6=79, 905/3.1=11, 899/1.8=11, 176/3.8=9...(12) H ALA 63 + HB3 LEU 362 OK 57 81 - 71 - 901=11, 4.8/770=9, 905/3.1=9, 899/1.8=8...(20) H GLU 90 + HB3 LEU 362 OK 33 100 - 33 - 2311/3.1=4, 1878/1.8=3, 2299/3.0=3, 2303/3.1=3...(12) H GLU 90 + HB3 LEU 62 OK 33 100 - 33 - 2311/3.1=4, 1878/1.8=3, 2303/3.1=3, 2299/3.0=3...(12) H ALA 117 - HB3 LEU 362 OK 31 97 - 33 - 1299/3.1=9, 1295/3.0=6, 2311/3.1=4, 4.6/2297=4...(10) H ALA 117 - HB3 LEU 62 OK 30 97 - 31 - 1299/3.1=9, 1295/3.0=6, 2311/3.1=4, 4.6/2297=4...(9) H GLY 94 - HB3 LEU 362 OK 12 68 - 18 - 422/4.0=2, 2311/3.1=2, 4.6/1877=2, 2303/3.1=2...(6) H GLY 94 - HB3 LEU 62 OK 12 68 - 17 - 2311/3.1=2, 422/3.8=2, 4.6/1877=2, 2303/3.1=2 H HIS 51 - HB3 LEU 362 lone 4 73 - 6 - H HIS 51 - HB3 LEU 62 lone 4 73 - 5 - Peak 2297 from c13no.peaks (8.52, 1.31, 42.19 ppm; 4.50 A): 6 out of 14 assignments used, quality = 0.94: H ALA 116 + HB3 LEU 362 OK 46 97 - 47 - 978/3.1=10, ~1619=8, 977/3.1=7, 982/3.0=6...(13) H ALA 116 + HB3 LEU 62 OK 45 97 - 47 - 978/3.1=10, ~1619=8, 977/3.1=7, 982/3.0=6...(13) H GLN 59 + HB3 LEU 362 OK 35 68 - 52 - 842/3.1=7, ~2196=6, 838/1.8=5, 839/3.0=5...(19) H GLN 59 + HB3 LEU 62 OK 35 68 - 51 - 842/3.1=7, ~2196=6, 838/1.8=5, 839/3.0=5...(17) H LEU 89 + HB3 LEU 362 OK 28 99 - 28 - 1133/3.1=5, 2305/3.1=3, 4.6/2296=3, 2295/1.8=3...(10) H LEU 89 + HB3 LEU 62 OK 27 99 - 28 - 1133/3.1=5, 2305/3.1=3, 4.6/2296=3, 2295/1.8=3...(10) H LEU 68 - HB3 LEU 362 lone 9 100 - 9 - 2314/3.1=2, 978/3.1=2 H LEU 68 - HB3 LEU 62 lone 8 100 - 8 - 2314/3.1=2, 978/3.1=2 H GLN 101 - HB3 LEU 362 lone 4 85 - 5 - 1133/3.1=1, 2305/3.1=1 H GLN 101 - HB3 LEU 62 lone 4 85 - 5 - 1133/3.1=1, 2305/3.1=1 H SER 79 - HB3 LEU 362 lone 2 71 - 3 - H SER 79 - HB3 LEU 62 lone 2 71 - 3 - H GLY 127 - HB3 LEU 362 lone 1 68 - 2 - H GLY 127 - HB3 LEU 62 lone 1 68 - 2 - Peak 2298 from c13no.peaks (6.93, 1.39, 26.98 ppm; 5.24 A): 4 out of 8 assignments used, quality = 0.99: QD PHE 92 + HG LEU 362 OK 75 97 - 78 - 147/2.1=13, ~2309=11, ~166=10, 145=9...(24) QD PHE 92 + HG LEU 62 OK 75 97 - 77 - 147/2.1=13, ~2309=11, ~166=10, 145=9...(23) HE22 GLN 59 + HG LEU 62 OK 58 93 - 63 - 857/2.1=16, ~852=12, ~853=11, ~2207=9...(13) HE22 GLN 59 + HG LEU 362 OK 57 93 - 61 - 857/2.1=15, ~852=12, ~853=9, ~2207=8...(13) H LEU 96 - HG LEU 362 OK 21 99 - 22 - 4.8/3320=3, 186/5.3=3, 3.8/2288=2, 1852/3.7=2...(8) H LEU 96 - HG LEU 62 OK 21 99 - 21 - 4.8/3320=3, 186/5.0=3, 3.8/2288=2, 1852/4.3=2...(8) HE22 GLN 107 - HG LEU 362 lone 2 63 - 4 - HE22 GLN 107 - HG LEU 62 lone 2 63 - 4 - Peak 2299 from c13no.peaks (7.75, 1.39, 26.98 ppm; 4.90 A): 4 out of 10 assignments used, quality = 0.97: H ALA 63 + HG LEU 62 OK 72 81 - 90 - 5.5=72, 905/2.1=16, 901/3.0=12, 904/2.1=12...(13) H ALA 63 + HG LEU 362 OK 60 81 - 74 - 905/2.1=14, 4.8/2279=11, 4.6/2283=11, 901/3.0=10...(18) H ALA 117 + HG LEU 362 OK 45 97 - 47 - 1299/2.1=14, 1295=8, 2311/2.1=6, 4.6/982=5...(13) H ALA 117 + HG LEU 62 OK 44 97 - 45 - 1299/2.1=14, 1295=8, 2311/2.1=6, 4.6/982=5...(13) H GLU 90 - HG LEU 362 OK 35 100 - 35 - 2311/2.1=5, 2296/3.0=4, 2303/2.1=4, 1878/3.0=3...(13) H GLU 90 - HG LEU 62 OK 34 100 - 34 - 2311/2.1=5, 2296/3.0=4, 2303/2.1=4, 1878/3.0=3...(13) H GLY 94 - HG LEU 362 OK 22 68 - 32 - 4.6/2300=3, 7.7/2298=3, 2311/2.1=3, 2303/2.1=3...(12) H GLY 94 - HG LEU 62 OK 21 68 - 31 - 4.6/2300=3, 7.7/2298=3, 2311/2.1=3, 2303/2.1=3...(12) H HIS 51 - HG LEU 362 lone 4 73 - 6 - H HIS 51 - HG LEU 62 lone 4 73 - 5 - Peak 2300 from c13no.peaks (8.14, 1.39, 26.98 ppm; 3.77 A): 5 out of 10 assignments used, quality = 0.96: H LEU 62 + HG LEU 62 OK 63 85 - 74 - 5.0=43, 889/2.1=13, 888/2.1=10, 885/3.0=10...(14) H LEU 62 + HG LEU 362 OK 61 85 - 72 - 889/2.1=12, 884=11, 888/2.1=9, 3.8/2283=9...(28) H GLN 64 + HG LEU 62 OK 36 97 - 37 - 8.5=9, 911/6.3=5, 2313/2.1=5, 180/5.5=5...(12) H GLN 64 + HG LEU 362 OK 34 97 - 35 - 2313/2.1=4, 180/5.3=4, 2304/2.1=4, 1877/3.0=3...(15) H LEU 93 + HG LEU 362 OK 33 100 - 33 - 1173/2.1=5, 4.5/145=4, 2304/2.1=3, 1877/3.0=2...(12) H LEU 93 - HG LEU 62 OK 32 100 - 32 - 1173/2.1=5, 4.5/145=4, 2304/2.1=3, 1877/3.0=2...(11) H LEU 45 - HG LEU 362 OK 18 63 - 29 - 687=2, 4.0/2281=2, 2.9/746=2, 2304/2.1=2...(15) H LEU 45 - HG LEU 62 OK 18 63 - 29 - 687=2, 4.0/2281=2, 2.9/746=2, 2304/2.1=2...(14) HE1 HIS 51 - HG LEU 362 lone 1 85 - 1 - HE1 HIS 51 - HG LEU 62 lone 1 85 - 1 - Peak 2301 from c13no.peaks (6.92, 0.48, 25.37 ppm; 4.44 A): 4 out of 12 assignments used, quality = 0.99: QD PHE 92 + QD1 LEU 362 OK 68 100 - 68 - 147/2.1=12, 145/2.1=10, 2.2/2302=8, ~2309=8...(20) QD PHE 92 + QD1 LEU 62 OK 67 100 - 67 - 147/2.1=12, 145/2.1=10, 2.2/2302=8, ~2309=8...(20) HE22 GLN 59 + QD1 LEU 62 OK 64 100 - 64 - 857=16, 1.7/852=12, ~853=8, 3.5/2207=7...(16) HE22 GLN 59 + QD1 LEU 362 OK 62 100 - 62 - 857=15, 1.7/852=11, ~853=7, 3.5/2207=6...(17) HZ PHE 92 - QD1 LEU 362 OK 32 73 - 44 - 2.2/2302=8, ~2309=8, ~166=7, ~180=6...(11) HZ PHE 92 - QD1 LEU 62 OK 32 73 - 44 - 2.2/2302=8, ~2309=8, ~166=7, ~180=6...(11) H PHE 50 - QD1 LEU 362 OK 13 81 - 16 - 3.0/2036=6, 4.6/2302=3, 2308/2.1=1, 140/5.0=1 H PHE 50 - QD1 LEU 62 OK 13 81 - 16 - 3.0/2036=6, 4.6/2302=3, 2308/2.1=1, 140/4.8=1 H LEU 96 - QD1 LEU 362 OK 13 85 - 15 - 186/4.7=2, 2298/2.1=2, 3.8/2270=2, 2308/2.1=1 H LEU 96 - QD1 LEU 62 OK 12 85 - 15 - 186/4.4=2, 2298/2.1=2, 3.8/2270=2, 2308/2.1=1 HE22 GLN 107 - QD1 LEU 362 lone 4 90 - 4 - HE22 GLN 107 - QD1 LEU 62 lone 4 90 - 4 - Peak 2302 from c13no.peaks (7.03, 0.48, 25.37 ppm; 4.95 A): 4 out of 6 assignments used, quality = 0.93: QE PHE 92 + QD1 LEU 362 OK 59 83 - 72 - 2309/2.1=14, ~147=9, ~145=8, 180/2.1=8...(21) QE PHE 92 + QD1 LEU 62 OK 59 83 - 72 - 2309/2.1=14, ~147=9, ~145=8, 180/2.1=8...(22) QD PHE 50 + QD1 LEU 362 OK 36 100 - 36 - 3.7/2036=7, 2309/2.1=6, 277/6.0=5, 869/6.9=3...(10) QD PHE 50 + QD1 LEU 62 OK 35 100 - 35 - 3.7/2036=7, 2309/2.1=5, 277/6.0=5, 75/4.8=3...(10) HD2 HIS 51 - QD1 LEU 362 OK 17 99 - 17 - 7.7/2036=3, 2309/2.1=3, 320/5.0=2, 187/4.7=1...(6) HD2 HIS 51 - QD1 LEU 62 OK 16 99 - 17 - 7.7/2036=3, 2309/2.1=2, 320/4.8=2, 187/4.4=1 Peak 2303 from c13no.peaks (7.75, 0.48, 25.37 ppm; 4.58 A): 4 out of 10 assignments used, quality = 0.97: H ALA 117 + QD1 LEU 362 OK 62 100 - 62 - 3.7/1619=16, 1299=15, 1295/2.1=8, 4.6/978=8...(19) H ALA 63 + QD1 LEU 62 OK 61 65 - 94 - 4.8=84, 4.6/889=12, 900/5.8=9, 901/3.1=9...(15) H ALA 117 + QD1 LEU 62 OK 61 100 - 61 - 3.7/1619=15, 1299=14, 1295/2.1=8, 4.6/978=8...(19) H ALA 63 + QD1 LEU 362 OK 51 65 - 77 - 905=13, 4.6/770=11, 4.8/2260=11, 4.6/889=11...(20) H GLU 90 - QD1 LEU 362 OK 34 99 - 34 - 2311/2.1=5, 2296/3.1=4, 2299/2.1=3, 3.3/2276=2...(12) H GLU 90 - QD1 LEU 62 OK 33 99 - 34 - 2311/2.1=5, 2296/3.1=4, 2299/2.1=3, 3.3/2276=2...(12) H GLY 94 - QD1 LEU 362 OK 22 83 - 27 - 8.0/2277=3, 4.6/2304=2, 2311/2.1=2, 422/4.7=2...(9) H GLY 94 - QD1 LEU 62 OK 22 83 - 26 - 8.0/2277=2, 2311/2.1=2, 4.6/2304=2, 422/4.4=2...(9) H VAL 77 - QD1 LEU 362 lone 3 68 - 5 - H VAL 77 - QD1 LEU 62 lone 3 68 - 5 - Peak 2304 from c13no.peaks (8.13, 0.48, 25.37 ppm; 4.22 A): 4 out of 10 assignments used, quality = 1.00: H LEU 62 + QD1 LEU 62 OK 92 95 - 97 - 4.4=89, 888/2.1=13, 885/3.1=12, 884/2.1=11...(20) H LEU 62 + QD1 LEU 362 OK 82 95 - 87 - 889=19, 3.8/770=12, 888/2.1=11, 4.4/2260=11...(30) H GLN 64 + QD1 LEU 62 OK 60 100 - 60 - 7.5=18, 4.6/905=9, 911/5.8=9, 2313/2.1=5...(18) H GLN 64 + QD1 LEU 362 OK 56 100 - 56 - 4.6/905=8, 180/5.0=6, 911/5.7=6, 2313/2.1=5...(24) H LEU 93 - QD1 LEU 362 OK 43 100 - 43 - 1173/2.1=7, 4.4/2277=5, 2300/2.1=4, 4.5/2301=4...(16) H LEU 93 - QD1 LEU 62 OK 42 100 - 42 - 1173/2.1=7, 4.4/2277=5, 2300/2.1=4, 4.5/2301=4...(16) H LEU 45 - QD1 LEU 362 OK 29 78 - 37 - 4.0/151=4, 2.9/146=4, 687/2.1=3, 4.0/2272=3...(18) H LEU 45 - QD1 LEU 62 OK 29 78 - 36 - 2.9/146=4, 4.0/151=4, 687/2.1=3, 4.0/2272=3...(18) HE1 HIS 51 - QD1 LEU 362 lone 3 71 - 4 - 4.2/2302=1 HE1 HIS 51 - QD1 LEU 62 lone 3 71 - 4 - 4.2/2302=1 Peak 2305 from c13no.peaks (8.52, 0.48, 25.37 ppm; 4.22 A): 4 out of 14 assignments used, quality = 0.96: H ALA 116 + QD1 LEU 362 OK 67 97 - 69 - 2.9/1619=16, 978=13, 4.6/1288=7, 4.6/1299=7...(17) H ALA 116 + QD1 LEU 62 OK 67 97 - 69 - 2.9/1619=16, 978=13, 977/2.1=7, 4.6/1299=7...(18) H GLN 59 + QD1 LEU 62 OK 43 68 - 64 - 2.9/2196=11, 842=7, 839/2.1=5, 4.6/2207=5...(23) H GLN 59 + QD1 LEU 362 OK 43 68 - 63 - 2.9/2196=11, 842=7, 839/2.1=5, 4.6/2207=4...(23) H LEU 89 - QD1 LEU 362 OK 31 99 - 32 - 1133/2.1=5, 2297/3.1=3, ~3177=3, 4.3/2270=3...(7) H LEU 89 - QD1 LEU 62 OK 31 99 - 32 - 1133/2.1=5, 2297/3.1=3, 4.3/2270=3, ~3177=3...(7) H LEU 68 - QD1 LEU 362 OK 14 100 - 14 - 978=2, 2314/2.1=2 H LEU 68 - QD1 LEU 62 OK 14 100 - 14 - 978=2, 2314/2.1=2 H GLN 101 - QD1 LEU 362 OK 11 85 - 13 - 3.6/3462=2, 4.3/2270=2, 6.7/2036=1, 1133/2.1=1 H GLN 101 - QD1 LEU 62 OK 11 85 - 12 - 3.6/3462=2, 4.3/2270=2, 6.7/2036=1, 1133/2.1=1 H SER 79 - QD1 LEU 362 lone 4 71 - 6 - H SER 79 - QD1 LEU 62 lone 4 71 - 6 - H GLY 127 - QD1 LEU 362 lone 2 68 - 3 - H GLY 127 - QD1 LEU 62 lone 2 68 - 3 - Peak 2306 from c13no.peaks (8.65, 0.48, 25.37 ppm; 5.40 A): 6 out of 6 assignments used, quality = 0.91: H LEU 65 + QD1 LEU 362 OK 50 85 - 59 - 2315/2.1=16, 2293/4.0=8, 934/5.7=7, 202/5.0=6...(18) H LEU 65 + QD1 LEU 62 OK 46 85 - 54 - 2315/2.1=15, 934/5.8=8, 2293/4.0=7, 7.8/905=7...(15) HE ARG 44 + QD1 LEU 362 OK 26 92 - 28 - 2315/2.1=7, 654/5.7=5, 2293/4.0=3, ~1801=2...(11) H ARG 66 + QD1 LEU 362 OK 25 63 - 40 - 2319/6.4=8, 948/2.1=6, 2293/4.0=4, 1698/5.7=4...(14) HE ARG 44 + QD1 LEU 62 OK 25 92 - 27 - 2315/2.1=7, 654/5.8=5, 2293/4.0=3, ~1801=2...(11) H ARG 66 + QD1 LEU 62 OK 24 63 - 39 - 2319/6.2=8, 948/2.1=6, 1698/5.8=4, 2293/4.0=4...(12) Peak 2307 from c13no.peaks (8.95, 0.48, 25.37 ppm; 4.85 A): 3 out of 6 assignments used, quality = 0.94: H GLU 113 + QD1 LEU 362 OK 71 87 - 81 - 1274=16, 2.9/3837=13, 3.9/3791=12, 3.9/3792=11...(32) H GLU 113 + QD1 LEU 62 OK 70 87 - 81 - 1274=16, 2.9/3837=13, 3.9/3791=12, 3.9/3792=10...(32) H VAL 88 + QD1 LEU 362 OK 31 95 - 32 - 2316/2.1=7, ~3141=5, 3.9/2270=4, 4.7/2305=3...(9) H VAL 88 - QD1 LEU 62 OK 30 95 - 32 - 2316/2.1=7, ~3141=5, 3.9/2270=4, 4.7/2305=2...(9) H GLY 110 - QD1 LEU 362 OK 14 63 - 22 - 8.9/3745=3, 2316/2.1=2, 3.9/2274=1, 564/1288=1 H GLY 110 - QD1 LEU 62 OK 14 63 - 22 - 8.9/3745=3, 2316/2.1=2, 3.9/2274=1, 564/1288=1 Peak 2308 from c13no.peaks (6.92, 0.29, 24.07 ppm; 3.79 A): 4 out of 12 assignments used, quality = 0.97: QD PHE 92 + QD2 LEU 362 OK 66 100 - 66 - 147=14, 2.2/2309=9, 145/2.1=9, 4.5/2317=8...(16) QD PHE 92 + QD2 LEU 62 OK 66 100 - 66 - 147=13, 2.2/2309=9, 145/2.1=8, 4.5/2317=8...(16) HE22 GLN 59 + QD2 LEU 62 OK 47 100 - 47 - 857/2.1=9, 1.7/853=7, ~852=6, ~2207=4...(13) HE22 GLN 59 + QD2 LEU 362 OK 45 100 - 45 - 857/2.1=9, ~852=6, 1.7/853=6, ~2207=4...(13) HZ PHE 92 - QD2 LEU 362 OK 30 73 - 41 - 2.2/2309=9, 3.8/147=6, ~180=4, 178/2.1=4...(12) HZ PHE 92 - QD2 LEU 62 OK 30 73 - 40 - 2.2/2309=9, 3.8/147=6, ~180=4, 178/2.1=4...(11) H LEU 96 - QD2 LEU 362 OK 11 85 - 13 - 186/4.7=1, 2298/2.1=1, 3.8/2262=1 H LEU 96 - QD2 LEU 62 OK 11 85 - 13 - 186/4.4=2, 2298/2.1=1, 3.8/2262=1 H PHE 50 - QD2 LEU 362 poor 10 81 - 12 - ~2036=4, 4.6/2309=2 H PHE 50 - QD2 LEU 62 poor 10 81 - 12 - ~2036=4, 4.6/2309=2 HE22 GLN 107 - QD2 LEU 62 lone 3 90 - 3 - HE22 GLN 107 - QD2 LEU 362 lone 3 90 - 3 - Peak 2309 from c13no.peaks (7.03, 0.29, 24.07 ppm; 4.26 A): 4 out of 6 assignments used, quality = 0.94: QE PHE 92 + QD2 LEU 362 OK 68 93 - 73 - 166=13, 2.2/147=11, 180/2.1=8, 2302/2.1=8...(28) QE PHE 92 + QD2 LEU 62 OK 67 93 - 72 - 166=13, 2.2/147=11, 180/2.1=8, 2302/2.1=7...(27) QD PHE 50 + QD2 LEU 362 OK 26 97 - 27 - 2302/2.1=4, 277/6.0=4, 869/6.9=2, 75/5.0=2...(6) QD PHE 50 + QD2 LEU 62 OK 26 97 - 27 - 2302/2.1=4, 277/6.0=4, 75/4.8=2, 869/7.2=2...(6) HD2 HIS 51 - QD2 LEU 362 OK 12 100 - 12 - 2302/2.1=2, 320/5.0=2, 187/4.7=1 HD2 HIS 51 - QD2 LEU 62 OK 12 100 - 12 - 2302/2.1=2, 320/4.8=2, 187/4.4=1 Peak 2310 from c13no.peaks (7.37, 0.29, 24.07 ppm; 5.32 A): 7 out of 12 assignments used, quality = 0.94: H GLU 67 + QD2 LEU 362 OK 37 78 - 47 - 4.6/948=6, 7.4/2315=6, 1668/6.0=5, 7.4/2361=3...(17) H GLU 67 + QD2 LEU 62 OK 36 78 - 46 - 4.6/948=6, 7.4/2315=5, 1668/6.0=5, 7.4/2361=3...(17) HZ2 TRP 72 + QD2 LEU 362 OK 33 100 - 33 - 195=4, 2.5/206=3, 2.8/261=2, 189/8.7=2...(11) HZ2 TRP 72 + QD2 LEU 62 OK 33 100 - 33 - 195=4, 2.5/206=3, 2.8/261=2, 5.0/210=2...(11) QE PHE 47 + QD2 LEU 362 OK 32 100 - 32 - 1668/6.0=3, 92/6.4=2, 316/3148=2, 316/3148=2...(10) QE PHE 47 + QD2 LEU 62 OK 32 100 - 32 - 1668/6.0=3, 92/6.3=2, 316/3148=2, 316/3148=2...(10) H TRP 72 + QD2 LEU 362 OK 23 83 - 28 - 4.5/755=3, 283=2, 6.3/237=2, 7.5/2261=2...(12) H TRP 72 - QD2 LEU 62 OK 22 83 - 27 - 4.5/755=3, 283=2, 6.3/237=2, 7.5/2261=2...(11) H ILE 100 - QD2 LEU 362 OK 16 100 - 16 - ~3462=4, 4.0/2262=2, 283=1, 4.7/1133=1 H ILE 100 - QD2 LEU 62 OK 16 100 - 16 - ~3462=4, 4.0/2262=2, 283=1, 4.7/1133=1 H ARG 103 - QD2 LEU 362 lone 7 98 - 7 - H ARG 103 - QD2 LEU 62 lone 7 98 - 7 - Peak 2311 from c13no.peaks (7.75, 0.29, 24.07 ppm; 4.37 A): 6 out of 10 assignments used, quality = 0.99: H ALA 63 + QD2 LEU 62 OK 73 81 - 90 - 4.8=73, 905/2.1=14, 901/3.1=10, 900/5.8=10...(16) H ALA 63 + QD2 LEU 362 OK 60 81 - 74 - 905/2.1=12, 904=11, 4.8/2260=10, 901/3.1=9...(21) H ALA 117 + QD2 LEU 362 OK 52 97 - 54 - 1299/2.1=11, 3.7/1618=11, 1295/2.1=7, 4.6/977=5...(16) H ALA 117 + QD2 LEU 62 OK 51 97 - 53 - 1299/2.1=11, 3.7/1618=11, 1295/2.1=7, 4.6/977=5...(16) H GLU 90 + QD2 LEU 362 OK 48 100 - 48 - 7.5/2317=5, 4.6/2312=4, 3.6/3177=4, 2296/3.1=4...(19) H GLU 90 + QD2 LEU 62 OK 47 100 - 47 - 7.5/2317=5, 4.6/2312=4, 3.6/3177=4, 2296/3.1=4...(19) H GLY 94 - QD2 LEU 362 OK 25 68 - 37 - 4.6/1173=5, 7.5/2317=5, 6.9/3228=3, 7.7/147=2...(15) H GLY 94 - QD2 LEU 62 OK 25 68 - 37 - 4.6/1173=5, 7.5/2317=5, 6.9/3228=3, 7.7/147=2...(15) H HIS 51 - QD2 LEU 362 poor 8 73 - 11 - 4.4/2309=3 H HIS 51 - QD2 LEU 62 poor 8 73 - 10 - 4.4/2309=3 Peak 2312 from c13no.peaks (7.93, 0.29, 24.07 ppm; 5.15 A): 4 out of 8 assignments used, quality = 0.97: H GLN 91 + QD2 LEU 362 OK 61 99 - 62 - 4.6/2317=14, 6.5/147=6, 5.8/3228=5, 7.1/3238=4...(25) H GLN 91 + QD2 LEU 62 OK 61 99 - 62 - 4.6/2317=14, 6.5/147=6, 5.8/3228=5, 7.1/3238=4...(26) H ALA 115 + QD2 LEU 362 OK 54 81 - 67 - 1288/2.1=13, 2.9/1678=11, 5.7/1618=8, 4.6/977=7...(27) H ALA 115 + QD2 LEU 62 OK 53 81 - 66 - 1288/2.1=12, 2.9/1678=11, 5.7/1618=8, 4.6/977=7...(26) H VAL 119 - QD2 LEU 62 OK 19 76 - 26 - 4.0/3950=8, 8.9/1618=3, 4.9/2262=2, 8.0/2311=2...(9) H VAL 119 - QD2 LEU 362 OK 19 76 - 25 - 4.0/3950=7, 8.9/1618=3, 4.9/2262=2, 8.0/2311=2...(9) H GLY 128 - QD2 LEU 362 lone 6 93 - 6 - H GLY 128 - QD2 LEU 62 lone 6 93 - 6 - Peak 2313 from c13no.peaks (8.14, 0.29, 24.07 ppm; 3.76 A): 6 out of 10 assignments used, quality = 0.99: H LEU 62 + QD2 LEU 62 OK 73 85 - 85 - 4.4=63, 889/2.1=13, 885/3.1=9, 884/2.1=9...(15) H LEU 62 + QD2 LEU 362 OK 65 85 - 76 - 888=12, 889/2.1=12, 4.4/2260=9, 884/2.1=9...(27) H GLN 64 + QD2 LEU 62 OK 52 97 - 53 - 7.5=12, 911/5.8=7, 180/4.8=6, 4.6/2315=5...(21) H LEU 93 + QD2 LEU 362 OK 51 100 - 51 - 4.7/2317=8, 1173=5, 4.5/147=5, 3.6/3228=4...(18) H LEU 93 + QD2 LEU 62 OK 50 100 - 51 - 4.7/2317=7, 1173=5, 4.5/147=5, 3.6/3228=4...(18) H GLN 64 + QD2 LEU 362 OK 48 97 - 50 - 4.6/2315=5, 180/5.0=5, 4.6/904=4, 911/5.7=4...(25) H LEU 45 - QD2 LEU 362 OK 20 63 - 32 - 687/2.1=2, 2.9/147=2, 4.0/2263=2, 2304/2.1=2...(12) H LEU 45 - QD2 LEU 62 OK 20 63 - 32 - 687/2.1=2, 2.9/147=2, 4.0/2263=2, 2304/2.1=2...(12) HE1 HIS 51 - QD2 LEU 362 lone 3 85 - 4 - 4.2/2309=1 HE1 HIS 51 - QD2 LEU 62 lone 3 85 - 3 - 4.2/2309=1 Peak 2314 from c13no.peaks (8.52, 0.29, 24.07 ppm; 4.33 A): 4 out of 14 assignments used, quality = 0.97: H ALA 116 + QD2 LEU 362 OK 65 97 - 67 - 2.9/1618=12, 978/2.1=12, ~1619=10, 977=9...(19) H ALA 116 + QD2 LEU 62 OK 64 97 - 66 - 2.9/1618=12, 978/2.1=11, ~1619=10, 977=9...(19) H LEU 89 + QD2 LEU 362 OK 50 99 - 51 - 4.3/3148=6, 1133=6, 3.6/3141=5, 3.0/3177=4...(16) H LEU 89 + QD2 LEU 62 OK 49 99 - 50 - 4.3/3148=6, 1133=6, 3.6/3141=5, 3.0/3177=4...(16) H GLN 59 - QD2 LEU 62 OK 40 68 - 58 - ~2196=7, 842/2.1=7, 2.9/2195=7, 839/2.1=6...(19) H GLN 59 - QD2 LEU 362 OK 39 68 - 58 - ~2196=7, 842/2.1=7, 2.9/2195=7, 839/2.1=5...(20) H LEU 68 - QD2 LEU 362 OK 19 100 - 19 - 4.6/2310=2, 977=2, 978/2.1=2, 7.9/948=2 H LEU 68 - QD2 LEU 62 OK 19 100 - 18 - 4.6/2310=2, 977=2, 978/2.1=2, 7.9/948=2 H GLN 101 - QD2 LEU 362 OK 11 85 - 12 - 4.3/2262=1, 1133=1, 2305/2.1=1 H GLN 101 - QD2 LEU 62 OK 10 85 - 12 - 4.3/2262=1, 1133=1, 2305/2.1=1 H SER 79 - QD2 LEU 362 lone 5 71 - 7 - H SER 79 - QD2 LEU 62 lone 5 71 - 7 - H GLY 127 - QD2 LEU 362 lone 2 68 - 3 - H GLY 127 - QD2 LEU 62 lone 2 68 - 3 - Peak 2315 from c13no.peaks (8.64, 0.29, 24.07 ppm; 4.60 A): 4 out of 4 assignments used, quality = 0.91: H LEU 65 + QD2 LEU 362 OK 60 95 - 64 - 938=8, 2306/2.1=7, 2293/4.0=6, 934/5.7=6...(26) H LEU 65 + QD2 LEU 62 OK 57 95 - 60 - 938=8, 2306/2.1=7, 934/5.8=6, 2293/4.0=6...(22) HE ARG 44 + QD2 LEU 362 OK 27 98 - 27 - 654/5.7=4, 2306/2.1=4, 2.9/1801=2, 2293/4.0=2...(8) HE ARG 44 + QD2 LEU 62 OK 26 98 - 26 - 654/5.8=4, 2306/2.1=4, 2.9/1801=2, 2293/4.0=2...(8) Peak 2316 from c13no.peaks (8.94, 0.29, 24.07 ppm; 4.73 A): 4 out of 6 assignments used, quality = 0.98: H GLU 113 + QD2 LEU 362 OK 73 96 - 77 - 1274/2.1=14, 1275=12, 3.6/3746=9, 3.9/3752=9...(28) H GLU 113 + QD2 LEU 62 OK 73 96 - 76 - 1274/2.1=13, 1275=12, 3.6/3746=9, 3.9/3752=9...(27) H VAL 88 + QD2 LEU 362 OK 48 85 - 57 - 3.9/3148=8, 1124=7, 3.0/3141=6, 2307/2.1=5...(18) H VAL 88 + QD2 LEU 62 OK 48 85 - 56 - 3.9/3148=8, 1124=7, 3.0/3141=6, 2307/2.1=5...(18) H GLY 110 - QD2 LEU 362 OK 15 78 - 20 - 2307/2.1=2, 8.9/3746=2, 3.9/2265=1 H GLY 110 - QD2 LEU 62 OK 15 78 - 20 - 2307/2.1=2, 8.9/3746=2, 3.9/2265=1 Peak 2317 from c13no.peaks (9.16, 0.29, 24.07 ppm; 4.60 A): 2 out of 2 assignments used, quality = 0.86: H PHE 92 + QD2 LEU 362 OK 63 98 - 65 - 1172=11, 4.5/147=8, 3.0/3228=7, 4.0/3238=6...(27) H PHE 92 + QD2 LEU 62 OK 63 98 - 64 - 1172=11, 4.5/147=8, 3.0/3228=7, 4.0/3238=6...(27) Peak 2318 from c13no.peaks (7.73, 4.10, 55.75 ppm; 3.53 A): 2 out of 10 assignments used, quality = 1.00: H ALA 63 + HA ALA 63 OK 100 100 - 100 - 2.9=100 H ALA 63 + HA ALA 363 OK 53 100 - 54 - 900/2.1=11, 390=9, 2.9/154=7, 180/3.6=7...(21) H GLU 90 - HA ALA 63 OK 11 93 - 12 - 180/3.6=2 H GLU 90 - HA ALA 363 OK 11 93 - 12 - 180/3.6=2, 1699/2.1=1 H ALA 117 - HA ALA 363 poor 10 65 - 15 - 577=3, 1299/6.4=2, 1699/2.1=2, 180/3.6=1 H ALA 117 - HA ALA 63 poor 10 65 - 15 - 577=3, 1299/6.2=2, 1699/2.1=2, 180/3.6=1 H HIS 51 - HA ALA 363 lone 7 99 - 7 - H HIS 51 - HA ALA 63 lone 7 99 - 7 - H THR 56 - HA ALA 363 lone 5 89 - 6 - 180/3.6=1 H THR 56 - HA ALA 63 lone 5 89 - 6 - 180/3.6=1 Peak 2319 from c13no.peaks (8.67, 4.10, 55.75 ppm; 4.23 A): 2 out of 2 assignments used, quality = 0.68: H ARG 66 + HA ALA 363 OK 45 98 - 46 - 213=9, 208/3.6=5, 213/4.8=4, 1698/2.1=4...(18) H ARG 66 + HA ALA 63 OK 43 98 - 44 - 213=9, 208/3.6=6, 1698/2.1=4, 4.5/205=4...(16) Peak 2320 from c13no.peaks (8.11, 4.10, 55.75 ppm; 3.93 A): 4 out of 10 assignments used, quality = 0.97: H GLN 64 + HA ALA 63 OK 78 78 - 100 - 3.6=100 H LEU 62 + HA ALA 63 OK 50 95 - 53 - 6.4=23, 176/2.9=11, 889/6.2=5, 885/6.1=4...(12) H LEU 62 + HA ALA 363 OK 45 95 - 48 - 176/2.9=10, 876=7, 4.6/2318=5, 889/6.4=4...(16) H GLN 64 + HA ALA 363 OK 43 78 - 55 - 911/2.1=10, 180/2.9=7, 3.6/154=7, 4.6/2318=5...(22) H LEU 45 - HA ALA 363 OK 11 100 - 11 - 179/2.9=2, 681/5.4=1 H LEU 45 - HA ALA 63 OK 11 100 - 11 - 179/2.9=2, 681/5.4=1, 685/6.1=1 H LEU 93 - HA ALA 363 OK 10 65 - 15 - 4.7/3287=2, 179/2.9=2, 1173/6.4=2, 1175/5.7=1 H LEU 93 - HA ALA 63 poor 10 65 - 15 - 4.7/3287=2, 1173/6.2=2, 179/2.9=2, 1175/5.9=1 H ALA 102 - HA ALA 363 lone 0 71 - 1 - H ALA 102 - HA ALA 63 lone 0 71 - 1 - Peak 2321 from c13no.peaks (2.75, 1.55, 18.36 ppm; 3.90 A): 6 out of 24 assignments used, quality = 0.85: HG2 GLN 64 + QB ALA 363 OK 50 85 - 59 - 2326=9, 907/3.6=7, 4.9/911=6, 5.5/934=5...(24) HG2 GLN 64 + QB ALA 63 OK 47 85 - 56 - 6.6=21, 4.9/911=10, 5.5/934=5, 3.9/2062=5...(15) HA ARG 44 + QB ALA 363 OK 16 96 - 16 - 6.5/654=2, 907/3.6=2, 895/2.9=2, 879/5.7=1...(6) HA ARG 44 + QB ALA 63 OK 15 96 - 15 - 6.5/654=2, 907/3.6=2, 895/2.9=2, 879/5.8=1...(6) HB3 ASP 120 + QB ALA 417 OK 12 36 - 33 - ~1492=8, 1485/2.1=7, ~3900=5, 1.8/1490=4...(9) HB3 ASP 120 + QB ALA 117 OK 12 36 - 33 - ~1492=7, 1485/2.1=7, ~3900=5, 1.8/1490=4...(10) QB PRO 40 - QB ALA 363 lone 5 98 - 5 - QB PRO 40 - QB ALA 63 lone 5 98 - 5 - HB3 TRP 72 - QB ALA 363 lone 4 87 - 5 - 7.9/2614=1, 7.9/2616=1 HB3 TRP 72 - QB ALA 63 lone 4 87 - 5 - 7.9/2614=1 HD3 ARG 78 - QB ALA 417 lone 3 35 - 8 - 3899/2.1=1, 1307/6.1=1 HD3 ARG 78 - QB ALA 117 lone 3 35 - 8 - 3899/2.1=1 HB3 TRP 72 - QB ALA 117 lone 2 49 - 5 - 1307/5.9=1, 3899/2.1=1 HB3 TRP 72 - QB ALA 417 lone 2 49 - 5 - 1307/6.1=1, 3899/2.1=1 HG2 GLN 64 - QB ALA 417 lone 2 48 - 5 - HA ARG 44 - QB ALA 417 lone 2 57 - 4 - 3899/2.1=1 HB3 ASP 120 - QB ALA 363 lone 2 68 - 3 - HG2 GLN 64 - QB ALA 117 lone 2 48 - 5 - HA ARG 44 - QB ALA 117 lone 2 57 - 4 - 3899/2.1=1 HD3 ARG 78 - QB ALA 363 lone 2 65 - 3 - HD3 ARG 78 - QB ALA 63 lone 2 65 - 3 - HB3 ASP 120 - QB ALA 63 lone 2 68 - 3 - QB PRO 40 - QB ALA 417 lone 2 60 - 3 - QB PRO 40 - QB ALA 117 lone 2 60 - 3 - Peak 2322 from c13no.peaks (2.72, 2.14, 29.07 ppm; 3.40 A): 4 out of 40 assignments used, quality = 1.00: HG2 GLN 64 + HB3 GLN 64 OK 100 100 - 100 - 3.0=100 HG2 GLN 64 + HB3 GLN 364 OK 79 100 - 79 - 1345=11, 1.8/2335=11, 2333/3.0=10, 1344/1.8=10...(34) HG2 GLN 71 + QB GLN 71 OK 74 74 - 100 - 2.5=100 HG2 GLN 71 + QB GLN 371 OK 56 74 - 76 - 2624/3.3=9, 2611=9, 2613/2.5=9, 1355/2.5=8...(35) HG2 GLN 64 - QB GLN 371 OK 25 90 - 28 - 1345=3, 1.8/2335=2, 2338/4.0=2, 2613/2.5=2...(10) HG2 GLN 64 - QB GLN 71 OK 24 90 - 26 - 1345=3, 1.8/2335=2, 2338/4.0=2, 2613/2.5=2...(10) HG2 GLN 71 - HB3 GLN 364 OK 23 87 - 26 - 2611=3, 162/1.8=2, 2614/5.4=2, 159/3.0=1...(11) HG2 GLN 71 - HB3 GLN 64 OK 21 87 - 25 - 2611=3, 162/1.8=2, 2614/5.9=2, 159/3.0=1...(9) HG2 GLN 71 - QB GLU 367 OK 19 53 - 36 - 2455/2.5=4, 2452/2.5=4, ~2467=3, ~2471=3...(12) HG2 GLN 71 - QB GLU 67 OK 19 53 - 36 - 2455/2.5=4, 2452/2.5=4, ~2467=3, ~2471=3...(12) HG2 GLN 64 - QB GLU 367 OK 17 68 - 25 - 2455/2.5=3, 1345=3, 2452/2.5=2, 1.8/2335=2...(8) HG2 GLN 64 - QB GLU 67 OK 16 68 - 23 - 2455/2.5=3, 1345=2, 2452/2.5=2, 1.8/2335=2...(9) HA ARG 44 - HB3 GLN 364 OK 14 98 - 14 - 162/1.8=2, 907/3.7=2, 159/3.0=1, 2325/3.0=1...(6) HA ARG 44 - HB3 GLN 64 OK 13 98 - 13 - 162/1.8=2, 907/4.0=1, 159/3.0=1, 1846/4.6=1 QB PRO 40 - HB3 GLN 364 OK 10 96 - 10 - 162/1.8=1 QB PRO 40 - HB3 GLN 64 lone 9 96 - 10 - 162/1.8=1 HB3 ASP 120 - QB GLU 367 poor 8 67 - 12 - 1485/2.5=2, 1486/2.5=2, 2455/2.5=1, 2488/5.5=1...(6) HB3 ASP 120 - QB GLU 67 poor 8 67 - 12 - 1485/2.5=2, 1486/2.5=2, 2455/2.5=1, 2488/5.2=1 HG2 GLN 64 - HB2 GLU 360 poor 7 56 - 12 - 3.5/915=2, 3.5/924=1, 1345=1, 879/7.7=1 HG2 GLN 64 - HB2 GLU 60 poor 7 56 - 12 - 3.5/915=2, 3.5/924=1, 1345=1 HA ARG 44 - QB GLN 371 lone 6 87 - 7 - 4.5/1628=2 HA ARG 44 - QB GLN 71 lone 6 87 - 7 - 4.5/1628=2 HB3 ASP 120 - HB3 GLN 364 lone 5 100 - 5 - HB3 ASP 120 - HB3 GLN 64 lone 5 100 - 5 - HB3 ASP 120 - QB GLN 371 lone 5 89 - 5 - HA ARG 44 - QB GLU 367 lone 4 64 - 7 - HB3 ASP 120 - QB GLN 71 lone 4 89 - 5 - HA ARG 44 - QB GLU 67 lone 4 64 - 6 - QB PRO 40 - QB GLU 367 lone 3 61 - 5 - QB PRO 40 - QB GLU 67 lone 3 61 - 5 - QB PRO 40 - QB GLN 371 lone 3 83 - 3 - 1567/7.8=2 QB PRO 40 - QB GLN 71 lone 3 83 - 3 - 1567/7.9=1 HA ARG 44 - HB2 GLU 360 lone 1 53 - 2 - HG2 GLN 71 - HB2 GLU 360 lone 1 43 - 3 - HG2 GLN 71 - HB2 GLU 60 lone 1 43 - 2 - HA ARG 44 - HB2 GLU 60 lone 1 53 - 2 - QB PRO 40 - HB2 GLU 360 lone 1 50 - 2 - QB PRO 40 - HB2 GLU 60 lone 1 50 - 2 - HB3 ASP 120 - HB2 GLU 360 lone 1 55 - 1 - HB3 ASP 120 - HB2 GLU 60 lone 1 55 - 1 - Peak 2323 from c13no.peaks (2.14, 2.28, 29.07 ppm; 2.84 A): 2 out of 20 assignments used, quality = 1.00: HB3 GLN 64 + HB2 GLN 64 OK 100 100 - 100 - 1.8=100 HB3 GLN 64 + HB2 GLN 364 OK 58 100 - 58 - 3.0/2334=6, 2335/3.0=6, 3.0/1344=5, 1345/3.0=4...(33) QB GLN 71 - HB2 GLN 364 OK 18 100 - 18 - 4.0/2342=1, 1345/3.0=1, 2.5/162=1, 2335/3.0=1 QB GLN 71 - HB2 GLN 64 OK 16 100 - 16 - 4.0/2342=1, 1345/3.0=1, 2.5/162=1, 2335/3.0=1 QB GLU 67 - HB2 GLN 364 OK 13 76 - 18 - ~2454=1, 1340/3.0=1, ~2453=1, 1345/3.0=1 QB GLU 67 - HB2 GLN 64 OK 13 76 - 17 - ~2454=1, 1340/3.0=1, ~2453=1 QG GLU 90 - HB2 GLN 364 lone 9 100 - 9 - 2.1/2324=1, 3201/3.0=1 QG GLU 90 - HB2 GLN 64 lone 8 100 - 8 - 2.1/2324=1, 3201/3.0=1 HB2 LEU 68 - HB2 GLN 364 lone 8 87 - 9 - HB2 LEU 68 - HB2 GLN 64 lone 7 87 - 8 - QG GLU 53 - HB2 GLN 364 lone 6 99 - 6 - HB2 GLU 60 - HB2 GLN 364 lone 6 85 - 7 - QG GLU 53 - HB2 GLN 64 lone 6 99 - 6 - HB2 GLU 60 - HB2 GLN 64 lone 6 85 - 7 - HB2 LEU 118 - HB2 GLN 364 lone 3 73 - 4 - HB2 LEU 118 - HB2 GLN 64 lone 3 73 - 3 - HG3 MET 83 - HB2 GLN 364 lone 2 100 - 2 - HG3 MET 83 - HB2 GLN 64 lone 2 100 - 2 - QB GLU 85 - HB2 GLN 364 lone 1 78 - 1 - QB GLU 85 - HB2 GLN 64 lone 1 78 - 1 - Peak 2324 from c13no.peaks (2.48, 2.28, 29.07 ppm; 3.44 A): 2 out of 12 assignments used, quality = 1.00: HG3 GLN 64 + HB2 GLN 64 OK 100 100 - 100 - 3.0=100 HG3 GLN 64 + HB2 GLN 364 OK 79 100 - 79 - 2334=14, 2335/1.8=11, 1.8/1344=10, 2333/3.0=10...(31) QB GLU 90 - HB2 GLN 364 OK 16 99 - 16 - 376/1.8=2, 3.3/1144=2, 1339/3.0=1, 2333/3.0=1...(6) QB GLU 90 - HB2 GLN 64 OK 15 99 - 15 - 376/1.8=2, 3.3/1144=2, 1339/3.0=1, 2.1/2323=1...(6) HG3 GLN 71 - HB2 GLN 364 OK 14 63 - 22 - 1.8/162=2, 2.5/2323=2, ~2611=2, 5.5/2342=1...(7) HG3 GLN 71 - HB2 GLN 64 OK 13 63 - 20 - 1.8/162=2, 2.5/2323=2, ~2611=2, 5.5/2342=1...(6) HG2 GLU 113 - HB2 GLN 364 OK 11 96 - 11 - 3841/5.4=2, 1339/3.0=1, 908/3.7=1, 3832/8.7=1 HG2 GLU 113 - HB2 GLN 64 poor 10 96 - 10 - 3841/5.9=2, 908/4.0=1, 3832/8.9=1, 1339/3.0=1 HG2 GLN 59 - HB2 GLN 364 lone 5 71 - 8 - ~3628=1 HG2 GLN 59 - HB2 GLN 64 lone 5 71 - 8 - ~3628=1 HG3 GLN 59 - HB2 GLN 364 lone 5 63 - 7 - ~3628=1 HG3 GLN 59 - HB2 GLN 64 lone 5 63 - 7 - ~3628=1 Peak 2325 from c13no.peaks (2.73, 2.48, 34.43 ppm; 2.57 A): 2 out of 10 assignments used, quality = 1.00: HG2 GLN 64 + HG3 GLN 64 OK 100 100 - 100 - 1.8=100 HG2 GLN 64 + HG3 GLN 364 OK 57 100 - 58 - 2333=15, 3.0/2334=5, ~2333=5, 3.0/2335=4...(23) HG2 GLN 71 - HG3 GLN 364 poor 8 76 - 11 - 2.5/2335=1 HG2 GLN 71 - HG3 GLN 64 lone 7 76 - 9 - 2.5/2335=1 HA ARG 44 - HG3 GLN 364 lone 7 100 - 7 - HA ARG 44 - HG3 GLN 64 lone 6 100 - 6 - QB PRO 40 - HG3 GLN 364 lone 6 99 - 6 - QB PRO 40 - HG3 GLN 64 lone 5 99 - 5 - HB3 ASP 120 - HG3 GLN 364 lone 2 97 - 2 - HB3 ASP 120 - HG3 GLN 64 lone 2 97 - 2 - Peak 2326 from c13no.peaks (1.56, 2.73, 34.43 ppm; 4.11 A): 8 out of 14 assignments used, quality = 0.92: QB ALA 63 + HG2 GLN 364 OK 60 92 - 66 - 3.6/907=10, 2321=10, 911/4.9=7, 2.9/895=6...(24) QB ALA 63 + HG2 GLN 64 OK 58 92 - 63 - 6.6=24, 911/4.9=12, 4.9/159=7, 2.9/895=6...(16) HB3 LEU 122 + HG2 GLN 364 OK 16 100 - 16 - 3.0/2329=3, 4.0/1323=2, ~2349=2, 917/3.5=2...(6) HB3 LEU 122 + HG2 GLN 64 OK 15 100 - 15 - 3.0/2329=2, 4.0/1323=2, 917/3.5=2, ~2349=2...(6) QG ARG 66 + HG2 GLN 364 OK 12 65 - 18 - 6.6/2340=4, 8.1/159=2, 2418/3.6=2, 2443/8.6=1...(7) HB2 LEU 96 + HG2 GLN 364 OK 11 83 - 13 - 3.8/1182=3, 926/3.5=3, 917/3.5=2 QG ARG 66 + HG2 GLN 64 OK 11 65 - 17 - 6.6/2340=4, 8.1/159=2, 942/8.2=2, 8.2/2497=1 HB2 LEU 96 + HG2 GLN 64 OK 11 83 - 13 - 3.8/1182=3, 926/3.5=3, 917/3.5=2 QG ARG 74 - HG2 GLN 364 lone 7 78 - 10 - 6.6/2327=5 QG ARG 74 - HG2 GLN 64 lone 7 78 - 9 - 6.6/2327=4 HG12 ILE 100 - HG2 GLN 364 lone 5 95 - 5 - HG12 ILE 100 - HG2 GLN 64 lone 5 95 - 5 - ?HB3 LEU 73 - HG2 GLN 364 lone 1 53 - 1 - ?HB3 LEU 73 - HG2 GLN 64 lone 1 53 - 1 - Peak 2327 from c13no.peaks (1.02, 2.73, 34.43 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.67: ?HB3 LEU 73 + HG2 GLN 364 OK 43 100 - 43 - 2328/3.0=18, 920/3.5=11, 929/3.5=11, 2378/6.4=3...(8) ?HB3 LEU 73 + HG2 GLN 64 OK 41 100 - 41 - 2328/3.0=17, 920/3.5=11, 929/3.5=10, 2378/6.8=3...(7) QD2 LEU 87 - HG2 GLN 364 lone 7 89 - 8 - 2328/3.0=3, 3092/8.0=1 QD2 LEU 87 - HG2 GLN 64 lone 7 89 - 8 - 2328/3.0=3 Peak 2328 from c13no.peaks (1.02, 2.28, 29.07 ppm; 4.62 A): 4 out of 4 assignments used, quality = 0.73: ?HB3 LEU 73 + HB2 GLN 364 OK 43 100 - 43 - 2327/3.0=19, 920/4.6=10, 929/4.6=9, 2378/5.7=4...(6) ?HB3 LEU 73 + HB2 GLN 64 OK 41 100 - 41 - 2327/3.0=18, 920/4.6=10, 929/4.6=9, 2378/6.0=4...(6) QD2 LEU 87 + HB2 GLN 364 OK 11 89 - 12 - 2327/3.0=2, 3092/7.3=1 QD2 LEU 87 + HB2 GLN 64 OK 10 89 - 12 - 2327/3.0=2, 3092/7.2=1 Peak 2329 from c13no.peaks (4.30, 2.73, 34.43 ppm; 4.55 A): 8 out of 18 assignments used, quality = 0.92: HB THR 56 + HG2 GLN 364 OK 38 99 - 38 - 2118/3.5=8, 2349/1.8=7, 184/3.5=5, 2330/3.0=5...(12) HB THR 56 + HG2 GLN 64 OK 36 99 - 37 - 2118/3.5=7, 2349/1.8=6, 184/3.5=5, 2330/3.0=5...(12) HA ALA 61 + HG2 GLN 364 OK 30 87 - 35 - 3.6/879=6, 2349/1.8=6, 2330/3.0=4, 3665/5.0=4...(11) HA ALA 61 + HG2 GLN 64 OK 29 87 - 33 - 3.6/879=5, 2349/1.8=5, 2330/3.0=4, 3665/5.5=4...(11) HA LEU 122 + HG2 GLN 364 OK 25 96 - 25 - 2349/1.8=5, 3.0/1323=3, 2330/3.0=3, ~3628=3...(10) HA LEU 122 + HG2 GLN 64 OK 23 96 - 24 - 2349/1.8=4, 3.0/1323=3, 2330/3.0=3, 3984/3.5=3...(10) HA ALA 55 + HG2 GLN 364 OK 17 85 - 20 - 185/3.5=3, 184/3.5=3, 2349/1.8=3, 2330/3.0=2...(7) HA ALA 55 + HG2 GLN 64 OK 16 85 - 19 - 185/3.5=3, 184/3.5=3, 2349/1.8=3, 2330/3.0=2...(7) HB2 SER 111 - HG2 GLN 364 lone 9 97 - 9 - 2349/1.8=2, 2330/3.0=2, 3734/3.6=1 HB2 SER 111 - HG2 GLN 64 lone 8 97 - 9 - 2349/1.8=2, 2330/3.0=2, 3734/3.9=1 HA ARG 108 - HG2 GLN 364 lone 6 89 - 6 - 3665/5.0=1, 2349/1.8=1 HA ARG 108 - HG2 GLN 64 lone 5 89 - 6 - HA2 GLY 110 - HG2 GLN 364 lone 3 87 - 4 - HA ARG 123 - HG2 GLN 364 lone 3 63 - 5 - 6.3/1323=2, 6.0/2326=1 HA2 GLY 110 - HG2 GLN 64 lone 3 87 - 3 - HA ARG 123 - HG2 GLN 64 lone 3 63 - 5 - 6.3/1323=2, 6.0/2326=1 HA GLN 107 - HG2 GLN 364 lone 2 60 - 3 - HA GLN 107 - HG2 GLN 64 lone 2 60 - 3 - Peak 2330 from c13no.peaks (4.30, 2.28, 29.07 ppm; 4.19 A): 10 out of 18 assignments used, quality = 0.89: HB THR 56 + HB2 GLN 364 OK 30 95 - 32 - 2349/3.0=5, 2118/4.6=5, 2103/1.8=4, 2329/3.0=4...(11) HB THR 56 + HB2 GLN 64 OK 29 95 - 31 - 2118/4.6=5, 2349/3.0=5, 2103/1.8=4, 2329/3.0=4...(11) HA ALA 61 + HB2 GLN 364 OK 27 95 - 29 - 3665/4.2=4, 2349/3.0=4, 3.6/2343=3, 2329/3.0=3...(10) HA ALA 61 + HB2 GLN 64 OK 26 95 - 28 - 3665/4.6=4, 2349/3.0=4, 3.6/2343=3, 2329/3.0=3...(10) HA LEU 122 + HB2 GLN 364 OK 20 99 - 20 - 2349/3.0=3, 2329/3.0=3, 3984/4.6=2, 2332/1.8=2...(8) HA LEU 122 + HB2 GLN 64 OK 18 99 - 18 - 2349/3.0=3, 2329/3.0=2, 3984/4.6=2, ~3628=2...(8) HA ALA 55 + HB2 GLN 364 OK 13 73 - 17 - ~1710=2, 185/4.6=2, 2349/3.0=2, 184/4.6=2...(8) HA ALA 55 + HB2 GLN 64 OK 12 73 - 17 - ~1710=2, 185/4.6=2, 2349/3.0=2, 184/4.6=2...(8) HB2 SER 111 + HB2 GLN 364 OK 11 99 - 11 - 2349/3.0=1, 3734/3.0=1, 4.6/3758=1 HB2 SER 111 + HB2 GLN 64 OK 10 99 - 10 - 3734/3.0=1, 2349/3.0=1, 4.6/3758=1 HA ARG 108 - HB2 GLN 364 lone 6 96 - 6 - 3665/4.2=1 HA ARG 108 - HB2 GLN 64 lone 6 96 - 6 - 3665/4.6=1 HA2 GLY 110 - HB2 GLN 364 lone 3 76 - 4 - HA2 GLY 110 - HB2 GLN 64 lone 3 76 - 4 - HA GLN 107 - HB2 GLN 364 lone 2 73 - 3 - HA GLN 107 - HB2 GLN 64 lone 2 73 - 3 - HA ARG 123 - HB2 GLN 364 lone 2 76 - 2 - HA ARG 123 - HB2 GLN 64 lone 2 76 - 2 - Peak 2331 from c13no.peaks (4.12, 2.14, 29.07 ppm; 3.12 A): 2 out of 64 assignments used, quality = 1.00: HA GLN 64 + HB3 GLN 64 OK 100 100 - 100 - 3.0=100 HA GLN 64 + HB3 GLN 364 OK 67 100 - 67 - 1340=9, 1339/3.0=7, 158/1.8=6, 159/3.0=6...(34) HA ALA 63 - HB3 GLN 64 OK 35 83 - 42 - 5.9=15, 3.6/910=5, 160/1.8=3, 1336/3.0=3...(16) HA ALA 63 - HB3 GLN 364 OK 30 83 - 36 - 3.6/910=4, 160/1.8=3, 1336/3.0=3, 1337/3.0=3...(21) HA GLN 64 - QB GLU 367 OK 16 68 - 24 - 2454/2.5=3, 2453/2.5=3, 214/3.4=3, 1340=2...(9) HA GLN 64 - QB GLU 67 OK 15 68 - 23 - 2454/2.5=3, 214/3.4=3, 2453/2.5=3, 1340=2...(8) HA GLN 64 - QB GLN 371 OK 15 91 - 17 - 1340=2, 3.0/2323=2, 159/2.5=1, 3.9/1345=1 HA GLN 64 - QB GLN 71 OK 14 91 - 16 - 1340=2, 3.0/2323=2, 159/2.5=1, 3.9/1345=1 HA ALA 63 - QB GLU 367 poor 9 49 - 19 - 2319/5.9=3, 214/3.4=2, 2453/2.5=2, 2454/2.5=2...(7) HA ALA 63 - QB GLU 67 poor 9 49 - 18 - 2319/6.1=3, 214/3.4=2, 2454/2.5=2, 2453/2.5=2...(7) HA ARG 74 - QB GLN 371 lone 8 84 - 9 - 2671/4.0=1, 5.8/751=1, ~313=1 HA ARG 74 - QB GLN 71 lone 7 84 - 9 - 5.8/751=1, 2671/4.0=1 HA ALA 63 - QB GLN 371 poor 7 70 - 10 - ~2614=2, ~2616=2 HA PHE 50 - HB3 GLN 364 lone 7 83 - 9 - 3.7/276=2 HD2 PRO 112 - HB3 GLN 364 lone 7 96 - 7 - HA PHE 50 - HB3 GLN 64 lone 7 83 - 8 - 3.7/276=2 HA ALA 63 - QB GLN 71 lone 7 70 - 10 - ~2614=2, ~2616=2 HA TYR 52 - HB3 GLN 364 lone 7 83 - 8 - HD2 PRO 112 - HB3 GLN 64 lone 6 96 - 7 - HA TYR 52 - HB3 GLN 64 lone 6 83 - 7 - HA GLN 64 - HB2 GLU 360 poor 6 56 - 10 - 2.9/910=1, 1340=1 HA GLN 64 - HB2 GLU 60 lone 6 56 - 10 - 2.9/910=1, 1340=1 HA ARG 74 - HB3 GLN 364 lone 5 97 - 5 - HA ARG 74 - QB GLU 367 lone 5 62 - 8 - 2454/2.5=1, 2453/2.5=1 HA ARG 74 - QB GLU 67 lone 5 62 - 8 - 2454/2.5=1, 2453/2.5=1 HA ARG 74 - HB3 GLN 64 lone 5 97 - 5 - HA ALA 63 - HB2 GLU 360 poor 4 40 - 10 - ~2234=1, ~389=1, ~2225=1, 2.9/897=1 HA ALA 63 - HB2 GLU 60 poor 4 40 - 10 - ~2234=2, ~389=1, ~2225=1, 2.9/897=1 HA ALA 102 - HB3 GLN 364 lone 3 97 - 3 - HA ALA 102 - HB3 GLN 64 lone 3 97 - 3 - HA ALA 102 - QB GLN 71 lone 2 84 - 3 - 1590/5.2=1 HA ALA 102 - QB GLN 371 lone 2 84 - 3 - 1590/5.3=1 HA ARG 74 - HB2 GLU 360 lone 2 51 - 4 - HA ALA 102 - QB GLU 367 lone 2 62 - 3 - HA ARG 74 - HB2 GLU 60 lone 2 51 - 4 - HA ALA 102 - QB GLU 67 lone 2 62 - 3 - HA TYR 52 - QB GLN 371 lone 2 70 - 3 - HA TYR 52 - QB GLN 71 lone 2 70 - 3 - HA TYR 52 - QB GLU 367 lone 2 49 - 4 - HA TYR 52 - QB GLU 67 lone 2 49 - 4 - HD2 PRO 112 - QB GLU 367 lone 2 61 - 3 - HD2 PRO 112 - QB GLN 71 lone 2 83 - 2 - HD2 PRO 112 - QB GLU 67 lone 1 61 - 2 - HD2 PRO 112 - QB GLN 371 lone 1 83 - 1 - HA ALA 102 - HB2 GLU 360 lone 1 51 - 2 - HA ALA 102 - HB2 GLU 60 lone 1 51 - 2 - HA PHE 50 - QB GLU 367 lone 1 49 - 2 - HA PHE 50 - QB GLU 67 lone 1 49 - 2 - HA PHE 50 - QB GLN 371 lone 1 70 - 1 - HA PHE 50 - QB GLN 71 lone 1 70 - 1 - HA GLU 99 - HB3 GLN 364 lone 1 57 - 1 - HA GLU 99 - HB3 GLN 64 lone 1 57 - 1 - HD2 PRO 112 - HB2 GLU 360 lone 1 50 - 1 - HD2 PRO 112 - HB2 GLU 60 lone 1 50 - 1 - HA TYR 52 - HB2 GLU 360 lone 1 40 - 2 - HA TYR 52 - HB2 GLU 60 lone 1 40 - 2 - HA PHE 50 - HB2 GLU 360 lone 1 40 - 2 - HA PHE 50 - HB2 GLU 60 lone 1 40 - 2 - HA GLU 99 - QB GLU 367 lone 0 32 - 1 - HA GLU 99 - QB GLU 67 lone 0 32 - 1 - HA GLU 99 - QB GLN 371 lone 0 47 - 1 - HA GLU 99 - QB GLN 71 lone 0 47 - 1 - HA GLU 99 - HB2 GLU 60 lone 0 26 - 1 - HA GLU 99 - HB2 GLU 360 lone 0 26 - 1 - Peak 2332 from c13no.peaks (4.30, 2.14, 29.07 ppm; 3.83 A): 8 out of 72 assignments used, quality = 0.91: HB THR 56 + HB3 GLN 364 OK 31 95 - 33 - 2330/1.8=4, 2103=4, 2349/3.0=4, 2118/4.6=4...(12) HB THR 56 + HB3 GLN 64 OK 31 95 - 32 - 2330/1.8=4, 2103=4, 2349/3.0=4, 2118/4.6=4...(12) HB THR 56 + HB2 GLU 360 OK 27 49 - 55 - 2104/3.0=8, 2105/3.0=7, ~2233=6, 2103=5...(20) HB THR 56 + HB2 GLU 60 OK 26 49 - 54 - 2104/3.0=8, 2105/3.0=7, ~2233=6, 2103=5...(19) HA ALA 61 + HB2 GLU 60 OK 25 49 - 51 - 6.0=26, 2.1/1607=7, ~2252=7, 3.0/891=6...(10) HA ALA 61 + HB3 GLN 364 OK 24 95 - 26 - 2330/1.8=4, 3665/4.2=4, 2349/3.0=3, 2.1/1607=3...(9) HA ALA 61 + HB3 GLN 64 OK 24 95 - 25 - 2330/1.8=4, 2349/3.0=3, 2.1/1607=3, 3665/4.6=3...(8) HA LEU 122 + HB3 GLN 364 OK 17 99 - 17 - 2330/1.8=3, 2349/3.0=3, 2329/3.0=2, 3984/4.6=2...(7) HA LEU 122 - HB3 GLN 64 OK 16 99 - 16 - 2330/1.8=3, 2349/3.0=3, 2329/3.0=2, 3984/4.6=1...(7) HA ALA 55 - HB3 GLN 364 OK 15 73 - 21 - 2.1/1710=3, 2330/1.8=2, 185/4.6=2, 2349/3.0=2...(11) HA ALA 55 - HB3 GLN 64 OK 14 73 - 20 - 2.1/1710=3, 185/4.6=2, 2330/1.8=2, 2349/3.0=2...(9) HA ALA 61 - HB2 GLU 360 OK 14 49 - 29 - 2.1/1607=4, 873/4.2=4, 3.0/891=3, 2256/4.1=3...(12) HA ALA 61 - QB GLU 367 OK 10 60 - 17 - 2259/3.4=4, ~1668=3, 2.1/1607=2, ~952=1 HA ALA 61 - QB GLU 67 OK 10 60 - 17 - 2259/3.4=4, ~1668=3, 2.1/1607=2, ~952=1 HB2 SER 111 - HB3 GLN 364 lone 9 99 - 9 - 2330/1.8=2, 2349/3.0=1, 3734/3.0=1 HB2 SER 111 - HB3 GLN 64 lone 8 99 - 8 - 2330/1.8=1 HA GLN 107 - QB GLN 371 poor 8 61 - 12 - ~3626=2, ~2932=1, ~470=1, 467/2.5=1 HA GLN 107 - QB GLN 71 poor 7 61 - 12 - ~3626=2, ~2932=1, ~470=1, 467/2.5=1 HA LEU 122 - HB2 GLU 360 poor 7 54 - 13 - ~2234=3, ~2232=3, ~2242=2, ~2230=1 HA LEU 122 - HB2 GLU 60 poor 7 54 - 13 - ~2234=3, ~2232=3, ~2242=2, ~2230=1 HA ARG 108 - QB GLN 371 lone 7 83 - 8 - 318/6.5=2 HA ARG 108 - QB GLN 71 lone 7 83 - 8 - 318/6.3=2 HA ARG 108 - HB3 GLN 364 lone 5 96 - 5 - HB THR 56 - QB GLN 371 lone 5 82 - 6 - HB THR 56 - QB GLN 71 lone 5 82 - 6 - HA ARG 108 - HB3 GLN 64 lone 5 96 - 5 - HB THR 56 - QB GLU 367 lone 5 60 - 8 - 2105/2.5=2 HB THR 56 - QB GLU 67 lone 5 60 - 8 - 2105/2.5=1 HA ALA 55 - HB2 GLU 360 poor 5 34 - 14 - 2.1/1710=3, 5.8/1766=2, 2115/1.8=2, 5.4/2107=2...(7) HA ALA 55 - HB2 GLU 60 poor 5 34 - 14 - 2.1/1710=3, 5.8/1766=2, 5.4/2107=2, 2115/1.8=1...(7) HA ALA 61 - QB GLN 371 lone 4 82 - 5 - 2.1/1607=1 HA ALA 61 - QB GLN 71 lone 4 82 - 5 - 2.1/1607=1 HA LEU 122 - QB GLU 367 lone 3 66 - 5 - HA LEU 122 - QB GLU 67 lone 3 66 - 5 - HA ALA 55 - QB GLU 367 lone 3 43 - 8 - ~1706=4, 2.1/1710=1 HA ALA 55 - QB GLU 67 lone 3 43 - 8 - ~1706=4, 2.1/1710=1 HA LEU 122 - QB GLN 371 lone 3 88 - 4 - HA LEU 122 - QB GLN 71 lone 3 88 - 3 - HA ALA 55 - QB GLN 371 lone 3 61 - 5 - 2.1/1710=2 HA ALA 55 - QB GLN 71 lone 3 61 - 5 - 2.1/1710=2 HA ARG 123 - HB2 GLU 360 lone 3 36 - 8 - ~2243=2, ~2240=2, ~2252=2 HA ARG 123 - HB2 GLU 60 lone 3 36 - 8 - ~2243=2, ~2240=2, ~2252=2 HA2 GLY 110 - HB3 GLN 364 lone 2 76 - 3 - HA GLN 107 - HB3 GLN 364 lone 2 73 - 3 - HA2 GLY 110 - HB3 GLN 64 lone 2 76 - 3 - HA GLN 107 - HB3 GLN 64 lone 2 73 - 3 - HB2 SER 111 - QB GLN 71 lone 2 89 - 2 - HB2 SER 111 - QB GLN 371 lone 2 89 - 2 - HA ARG 108 - QB GLU 67 lone 2 61 - 3 - HA ARG 108 - HB2 GLU 360 lone 2 50 - 3 - HA ARG 108 - QB GLU 367 lone 1 61 - 2 - HA ARG 108 - HB2 GLU 60 lone 1 50 - 3 - HA ARG 123 - HB3 GLN 364 lone 1 76 - 2 - HB2 SER 111 - HB2 GLU 360 lone 1 55 - 3 - HA ARG 123 - HB3 GLN 64 lone 1 76 - 2 - HB2 SER 111 - HB2 GLU 60 lone 1 55 - 2 - HA2 GLY 110 - QB GLN 71 lone 1 63 - 2 - HA2 GLY 110 - QB GLN 371 lone 1 63 - 2 - HA ARG 123 - QB GLN 371 lone 1 63 - 2 - HB2 SER 111 - QB GLU 367 lone 1 66 - 2 - HA ARG 123 - QB GLN 71 lone 1 63 - 2 - HB2 SER 111 - QB GLU 67 lone 1 66 - 2 - HA GLN 107 - HB2 GLU 360 lone 1 34 - 2 - HA GLN 107 - HB2 GLU 60 lone 1 34 - 2 - HA GLN 107 - QB GLU 67 lone 1 43 - 2 - HA2 GLY 110 - QB GLU 367 lone 1 44 - 1 - HA2 GLY 110 - QB GLU 67 lone 1 44 - 1 - HA GLN 107 - QB GLU 367 lone 1 43 - 1 - HA2 GLY 110 - HB2 GLU 360 lone 0 36 - 1 - HA2 GLY 110 - HB2 GLU 60 lone 0 36 - 1 - HA ARG 123 - QB GLU 367 lone 0 44 - 1 - HA ARG 123 - QB GLU 67 lone 0 44 - 1 - Peak 2333 from c13no.peaks (2.48, 2.73, 34.43 ppm; 2.49 A): 2 out of 10 assignments used, quality = 1.00: HG3 GLN 64 + HG2 GLN 64 OK 100 100 - 100 - 1.8=100 HG3 GLN 64 + HG2 GLN 364 OK 53 100 - 54 - 2325=13, 2334/3.0=5, 2335/3.0=4, ~2325=4...(22) QB GLU 90 - HG2 GLN 364 lone 6 97 - 7 - QB GLU 90 - HG2 GLN 64 lone 6 97 - 6 - HG2 GLU 113 - HG2 GLN 364 lone 4 89 - 4 - HG2 GLN 59 - HG2 GLN 364 lone 3 83 - 4 - ~3628=1 HG2 GLN 59 - HG2 GLN 64 lone 3 83 - 4 - ~3628=1 HG2 GLU 113 - HG2 GLN 64 lone 3 89 - 3 - HB3 CYS 69 - HG2 GLN 364 lone 1 68 - 2 - HB3 CYS 69 - HG2 GLN 64 lone 1 68 - 2 - Peak 2334 from c13no.peaks (2.28, 2.48, 34.43 ppm; 2.74 A): 2 out of 30 assignments used, quality = 0.93: HB2 GLN 64 + HG3 GLN 64 OK 84 100 - 84 - 3.0=76, 1.8/2335=11, 3.0/1339=6, 4.0/908=3...(9) HB2 GLN 64 + HG3 GLN 364 OK 59 100 - 60 - 1.8/2335=8, 2324=7, 1344/1.8=7, 3.0/2333=7...(26) HG2 PRO 97 - HG3 GLN 364 lone 8 100 - 8 - 3430/3.5=5, 1344/1.8=1 HG2 PRO 97 - HG3 GLN 64 lone 8 100 - 8 - 3430/3.5=4, 1344/1.8=1 HG2 PRO 40 - HG3 GLN 364 lone 6 90 - 7 - 1565/3.5=2 HG2 PRO 40 - HG3 GLN 64 lone 6 90 - 6 - 1565/3.5=2 HG3 GLU 67 - HG3 GLN 364 lone 5 60 - 8 - ~2455=2, 2453/3.6=1 HG3 GLU 67 - HG3 GLN 64 lone 5 60 - 8 - ~2455=2 HG2 PRO 58 - HG3 GLN 364 lone 4 78 - 6 - 1565/3.5=2 HG2 PRO 58 - HG3 GLN 64 lone 4 78 - 5 - 1565/3.5=2 HB2 LEU 89 - HG3 GLN 364 lone 4 89 - 5 - HB2 LEU 89 - HG3 GLN 64 lone 4 89 - 4 - HB VAL 119 - HG3 GLN 364 lone 2 95 - 3 - HB VAL 119 - HG3 GLN 64 lone 2 95 - 2 - QB GLN 107 - HG3 GLN 364 lone 1 90 - 1 - HB2 PRO 38 - HG3 GLN 364 lone 1 90 - 1 - QG GLU 54 - HG3 GLN 364 lone 1 85 - 1 - HG3 GLU 114 - HG3 GLN 364 lone 1 95 - 1 - QB GLN 107 - HG3 GLN 64 lone 1 90 - 1 - QG GLU 54 - HG3 GLN 64 lone 1 85 - 1 - HG3 GLU 114 - HG3 GLN 64 lone 1 95 - 1 - HB2 PRO 38 - HG3 GLN 64 lone 1 90 - 1 - HG3 GLU 76 - HG3 GLN 364 lone 0 100 - 0 - HG3 GLU 76 - HG3 GLN 64 lone 0 100 - 0 - HG3 GLU 85 - HG3 GLN 364 lone 0 73 - 0 - HG3 GLU 85 - HG3 GLN 64 lone 0 73 - 0 - QG GLU 125 - HG3 GLN 364 lone 0 81 - 0 - QG GLU 125 - HG3 GLN 64 lone 0 81 - 0 - HB2 PRO 126 - HG3 GLN 364 lone 0 60 - 0 - HB2 PRO 126 - HG3 GLN 64 lone 0 60 - 0 - Peak 2335 from c13no.peaks (2.14, 2.48, 34.43 ppm; 2.73 A): 4 out of 20 assignments used, quality = 0.95: HB3 GLN 64 + HG3 GLN 64 OK 84 100 - 84 - 3.0=75, 1.8/2334=13, 3.0/1339=6, 4.0/908=3...(11) HB3 GLN 64 + HG3 GLN 364 OK 57 100 - 58 - 1.8/2334=9, 3.0/2333=7, 1345/1.8=6, 3.0/1339=5...(25) QB GLN 71 + HG3 GLN 364 OK 13 100 - 13 - 1345/1.8=2, 2323/3.0=1, 4.0/2354=1, 2.5/2325=1 QB GLN 71 + HG3 GLN 64 OK 12 100 - 12 - 1345/1.8=2, 2323/3.0=1, 4.0/2354=1 QB GLU 67 - HG3 GLN 364 poor 9 76 - 12 - 1345/1.8=1, ~2455=1 QB GLU 67 - HG3 GLN 64 poor 8 76 - 11 - 1345/1.8=1, ~2455=1 QG GLU 90 - HG3 GLN 364 lone 8 100 - 8 - 3201=1 QG GLU 90 - HG3 GLN 64 lone 7 100 - 7 - 3201=1 HB2 LEU 68 - HG3 GLN 364 lone 7 87 - 8 - 3.1/2499=1, ~2497=1 HB2 LEU 68 - HG3 GLN 64 lone 7 87 - 8 - 3.1/2499=1, ~2497=1 HB2 GLU 60 - HG3 GLN 364 lone 6 85 - 7 - 915/3.5=1 HB2 GLU 60 - HG3 GLN 64 lone 5 85 - 6 - QG GLU 53 - HG3 GLN 364 lone 4 99 - 4 - QG GLU 53 - HG3 GLN 64 lone 4 99 - 4 - HG3 MET 83 - HG3 GLN 364 lone 2 100 - 2 - HB2 LEU 118 - HG3 GLN 364 lone 2 73 - 2 - HB2 LEU 118 - HG3 GLN 64 lone 2 73 - 2 - HG3 MET 83 - HG3 GLN 64 lone 1 100 - 1 - QB GLU 85 - HG3 GLN 364 lone 1 78 - 1 - QB GLU 85 - HG3 GLN 64 lone 1 78 - 1 - Peak 2336 from c13no.peaks (6.88, 2.73, 34.43 ppm; 4.14 A): 2 out of 8 assignments used, quality = 1.00: HE22 GLN 64 + HG2 GLN 64 OK 100 100 - 100 - 3.5=100 HE22 GLN 64 + HG2 GLN 364 OK 75 100 - 75 - 2353/1.8=15, 1.7/2337=14, 921=14, 3.5/2333=12...(18) H PHE 50 - HG2 GLN 364 lone 7 85 - 9 - 779/7.6=2, 2353/1.8=1 H PHE 50 - HG2 GLN 64 lone 7 85 - 8 - 779/8.1=2, 2353/1.8=1 HZ PHE 92 - HG2 GLN 364 lone 4 90 - 4 - HZ PHE 92 - HG2 GLN 64 lone 4 90 - 4 - HE22 GLN 107 - HG2 GLN 364 lone 1 73 - 1 - HE22 GLN 107 - HG2 GLN 64 lone 1 73 - 1 - Peak 2337 from c13no.peaks (7.66, 2.73, 34.43 ppm; 3.77 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 64 + HG2 GLN 64 OK 100 100 - 100 - 3.5=100 HE21 GLN 64 + HG2 GLN 364 OK 69 100 - 70 - 912=14, 3627/1.8=13, 1.7/2336=12, 3.5/2333=10...(18) H LEU 122 - HG2 GLN 364 OK 12 96 - 13 - 1323=3, 3.0/2329=2, 3627/1.8=2, ~2349=2...(6) H LEU 122 - HG2 GLN 64 OK 12 96 - 12 - 1323=2, 3.0/2329=2, 3627/1.8=2, ~2349=2 H PHE 47 - HG2 GLN 364 lone 6 99 - 6 - H PHE 47 - HG2 GLN 64 lone 6 99 - 6 - Peak 2338 from c13no.peaks (7.35, 2.73, 34.43 ppm; 4.64 A): 6 out of 10 assignments used, quality = 0.87: HZ2 TRP 72 + HG2 GLN 364 OK 37 95 - 39 - 188/1.8=10, ~201=8, 2342/3.0=7, ~202=3...(10) HZ2 TRP 72 + HG2 GLN 64 OK 35 95 - 37 - 188/1.8=10, ~201=8, 2342/3.0=7, ~202=3...(9) H TRP 72 + HG2 GLN 364 OK 29 99 - 30 - 2354/1.8=5, 7.3/2327=5, 2342/3.0=5, 4.0/1345=3...(9) H TRP 72 + HG2 GLN 64 OK 28 99 - 28 - 2354/1.8=5, 7.3/2327=5, 2342/3.0=5, 4.0/1345=2...(8) QE PHE 47 + HG2 GLN 364 OK 21 89 - 24 - 319/7.6=4, 2342/3.0=4, 2354/1.8=3, 315/7.3=2...(9) QE PHE 47 + HG2 GLN 64 OK 19 89 - 22 - 2354/1.8=3, 2342/3.0=3, 319/8.1=3, 2387/6.8=2...(9) H ILE 100 - HG2 GLN 364 lone 6 97 - 6 - 2354/1.8=1, 2342/3.0=1 H ARG 103 - HG2 GLN 364 lone 5 100 - 5 - 2354/1.8=1 H ILE 100 - HG2 GLN 64 lone 5 97 - 5 - H ARG 103 - HG2 GLN 64 lone 5 100 - 5 - 2354/1.8=1 Peak 2339 from c13no.peaks (8.13, 2.73, 34.43 ppm; 3.46 A): 3 out of 10 assignments used, quality = 0.95: H GLN 64 + HG2 GLN 64 OK 73 100 - 73 - 4.9=35, 909/3.0=11, 908/1.8=10, 2.9/159=9...(15) H GLN 64 + HG2 GLN 364 OK 73 100 - 73 - 907=16, 908/1.8=10, 909/3.0=9, 2.9/159=7...(28) H LEU 62 + HG2 GLN 364 OK 32 95 - 34 - 2351/1.8=4, 879=3, 4.6/895=3, 2343/3.0=3...(15) H LEU 62 - HG2 GLN 64 OK 28 95 - 30 - 2351/1.8=4, 4.6/895=3, 879=3, 2343/3.0=3...(13) H LEU 93 - HG2 GLN 364 OK 17 100 - 17 - 2351/1.8=2, 1175/3.0=2, 2345/3.6=2, 201/5.0=1...(7) H LEU 93 - HG2 GLN 64 OK 15 100 - 15 - 1175/3.0=2, 2351/1.8=2, 2345/3.9=1, 188/3.5=1...(6) H LEU 45 - HG2 GLN 364 OK 11 78 - 14 - 683=1, 2351/1.8=1 H LEU 45 - HG2 GLN 64 OK 10 78 - 13 - 683=1, 2351/1.8=1 HE1 HIS 51 - HG2 GLN 364 lone 2 71 - 2 - HE1 HIS 51 - HG2 GLN 64 lone 1 71 - 2 - Peak 2340 from c13no.peaks (8.63, 2.73, 34.43 ppm; 4.58 A): 2 out of 4 assignments used, quality = 0.97: H LEU 65 + HG2 GLN 64 OK 86 100 - 86 - 5.5=58, 2352/1.8=16, 2344/3.0=14, 3.6/159=12...(20) H LEU 65 + HG2 GLN 364 OK 82 100 - 82 - 2352/1.8=15, 939=13, 2344/3.0=12, 3.6/159=10...(25) HE ARG 44 - HG2 GLN 364 OK 36 99 - 36 - 2352/1.8=6, 2344/3.0=5, 2346/3.6=4, 654/5.9=4...(14) HE ARG 44 - HG2 GLN 64 OK 33 99 - 33 - 2352/1.8=5, 2344/3.0=5, 2346/3.9=3, 2348/3.0=3...(14) Peak 2341 from c13no.peaks (7.35, 2.14, 29.07 ppm; 3.57 A): 4 out of 40 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 73 91 - 80 - 4.0=69, 225/3.3=9, 2622/2.5=6, 2626/2.5=6...(9) H TRP 72 + QB GLN 371 OK 44 91 - 49 - 225/3.3=8, 3.6/220=5, 2622/2.5=5, 2626/2.5=5...(18) HZ2 TRP 72 + HB3 GLN 364 OK 21 87 - 24 - 2342/1.8=5, 188/3.0=5, 2338/3.0=4, ~201=3...(6) HZ2 TRP 72 + HB3 GLN 64 OK 20 87 - 23 - 188/3.0=5, 2342/1.8=5, 2338/3.0=3, ~201=3...(6) H TRP 72 - HB3 GLN 364 OK 17 100 - 17 - 2342/1.8=4, 2338/3.0=3, 2354/3.0=3, 3.6/220=1 H TRP 72 - HB3 GLN 64 OK 16 100 - 16 - 2342/1.8=4, 2338/3.0=3, 2354/3.0=3, 3.6/220=1 HZ2 TRP 72 - QB GLN 71 OK 13 74 - 18 - 198/7.4=2, 193/3.3=2, 2631/2.5=1, 2640/6.0=1...(9) HZ2 TRP 72 - QB GLN 371 OK 13 74 - 17 - 198/8.0=2, 193/3.3=1, 2645/5.9=1, 2631/2.5=1...(7) QE PHE 47 - HB3 GLN 364 OK 12 78 - 15 - 2342/1.8=3, 319/6.7=2, 2338/3.0=2, 2354/3.0=2...(8) QE PHE 47 - HB3 GLN 64 OK 11 78 - 14 - 2342/1.8=2, 2338/3.0=2, 319/7.1=2, 2354/3.0=2...(8) H ARG 103 - QB GLN 371 poor 10 85 - 11 - 225/3.3=2, 2631/2.5=1 H ARG 103 - QB GLN 71 poor 9 85 - 11 - 225/3.3=2, 2631/2.5=1 QE PHE 47 - QB GLN 371 poor 9 65 - 13 - 98/5.2=2, 193/3.3=1, 2631/2.5=1 H ILE 100 - QB GLN 371 poor 8 79 - 10 - 225/3.3=1, 2622/2.5=1, 2626/2.5=1 H TRP 72 - QB GLU 67 poor 8 68 - 12 - 247/7.3=2, 4.6/2482=1 H ILE 100 - QB GLN 71 lone 8 79 - 10 - 225/3.3=1, 2622/2.5=1, 2626/2.5=1 H TRP 72 - QB GLU 367 poor 8 68 - 12 - 4.6/2482=1, 247/8.3=1 QE PHE 47 - QB GLN 71 poor 8 65 - 12 - 193/3.3=1, 98/6.0=1, 2631/2.5=1 QE PHE 47 - QB GLU 67 poor 7 46 - 15 - 91/6.2=2, 2524/5.9=2, 2520/5.9=1, 317/6.2=1 QE PHE 47 - QB GLU 367 poor 7 46 - 15 - 2524/5.9=2, 91/6.7=2, 2520/5.9=2, 317/6.0=2 HZ2 TRP 72 - QB GLU 367 poor 6 53 - 12 - 138/2.5=2 HZ2 TRP 72 - QB GLU 67 poor 6 53 - 12 - 138/2.5=2 H ILE 100 - HB3 GLN 364 lone 3 92 - 4 - H ARG 103 - HB3 GLN 364 lone 3 97 - 3 - H ARG 103 - HB3 GLN 64 lone 3 97 - 3 - H ILE 100 - HB3 GLN 64 lone 3 92 - 3 - H ARG 103 - QB GLU 67 lone 2 63 - 4 - H ARG 103 - QB GLU 367 lone 2 63 - 4 - H ILE 100 - QB GLU 367 lone 2 57 - 4 - H ILE 100 - QB GLU 67 lone 2 57 - 4 - H TRP 72 - HB2 GLU 360 lone 2 56 - 4 - H TRP 72 - HB2 GLU 60 lone 2 56 - 3 - QE PHE 47 - HB2 GLU 360 lone 1 37 - 4 - QE PHE 47 - HB2 GLU 60 lone 1 37 - 3 - HZ2 TRP 72 - HB2 GLU 360 lone 1 43 - 2 - HZ2 TRP 72 - HB2 GLU 60 lone 1 43 - 2 - H ARG 103 - HB2 GLU 360 lone 1 52 - 1 - H ARG 103 - HB2 GLU 60 lone 1 52 - 1 - H ILE 100 - HB2 GLU 360 lone 1 47 - 2 - H ILE 100 - HB2 GLU 60 lone 1 47 - 1 - Peak 2342 from c13no.peaks (7.35, 2.28, 29.07 ppm; 4.43 A): 6 out of 10 assignments used, quality = 0.84: HZ2 TRP 72 + HB2 GLN 364 OK 36 87 - 42 - 189=8, 188/3.0=7, 2338/3.0=6, ~201=5...(13) HZ2 TRP 72 + HB2 GLN 64 OK 34 87 - 40 - 189=7, 188/3.0=7, 2338/3.0=5, ~201=5...(11) H TRP 72 + HB2 GLN 364 OK 27 100 - 27 - 2338/3.0=5, 2354/3.0=4, 7.3/2328=4, 4.0/2323=2...(11) H TRP 72 + HB2 GLN 64 OK 25 100 - 25 - 2338/3.0=4, 7.3/2328=4, 2354/3.0=4, 4.0/2323=2...(10) QE PHE 47 + HB2 GLN 364 OK 18 78 - 24 - 319/6.7=4, 2338/3.0=3, 2354/3.0=3, 315/6.2=3...(9) QE PHE 47 + HB2 GLN 64 OK 16 78 - 21 - 319/7.1=3, 2338/3.0=3, 2354/3.0=3, ~301=2...(9) H ILE 100 - HB2 GLN 364 lone 5 92 - 6 - H ARG 103 - HB2 GLN 364 lone 5 97 - 5 - H ILE 100 - HB2 GLN 64 lone 5 92 - 5 - H ARG 103 - HB2 GLN 64 lone 4 97 - 4 - Peak 2343 from c13no.peaks (8.13, 2.28, 29.07 ppm; 3.63 A): 2 out of 10 assignments used, quality = 0.97: H GLN 64 + HB2 GLN 64 OK 89 100 - 90 - 4.0=75, 910/1.8=10, 907/3.0=9, 908/3.0=9...(20) H GLN 64 + HB2 GLN 364 OK 72 100 - 73 - 909=15, 907/3.0=9, 908/3.0=8, 910/1.8=8...(29) H LEU 62 - HB2 GLN 364 OK 33 95 - 35 - 2339/3.0=4, 2351/3.0=3, 2345/3.0=3, 201/4.2=3...(17) H LEU 62 - HB2 GLN 64 OK 30 95 - 32 - 879/3.0=3, 2351/3.0=3, 876/3.0=3, 2347/1.8=2...(15) H LEU 93 - HB2 GLN 364 OK 24 100 - 24 - 1175=3, 764/6.2=2, 2351/3.0=2, 2345/3.0=2...(11) H LEU 93 - HB2 GLN 64 OK 21 100 - 21 - 1175=3, 2351/3.0=2, 2345/3.0=2, 2339/3.0=2...(8) H LEU 45 - HB2 GLN 364 OK 11 78 - 13 - 3.6/162=1, 2339/3.0=1, 2351/3.0=1 H LEU 45 - HB2 GLN 64 poor 10 78 - 12 - 3.6/162=1, 683/3.0=1 HE1 HIS 51 - HB2 GLN 364 lone 4 71 - 6 - 5.3/2042=1, 5.3/2047=1 HE1 HIS 51 - HB2 GLN 64 lone 4 71 - 5 - 5.3/2042=1, 5.3/2047=1 Peak 2344 from c13no.peaks (8.63, 2.28, 29.07 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.97: H LEU 65 + HB2 GLN 64 OK 87 100 - 87 - 4.6=72, 2348/1.8=12, 2352/3.0=11, 2340/3.0=9...(17) H LEU 65 + HB2 GLN 364 OK 74 100 - 74 - 931=14, 2352/3.0=10, 2348/1.8=10, 2346/3.0=9...(24) HE ARG 44 - HB2 GLN 364 OK 31 100 - 31 - 2352/3.0=4, 2340/3.0=4, 2348/1.8=4, 2346/3.0=4...(11) HE ARG 44 - HB2 GLN 64 OK 28 100 - 28 - 2352/3.0=4, 2340/3.0=4, 2348/1.8=3, 2346/3.0=3...(11) Peak 2345 from c13no.peaks (8.13, 4.12, 59.24 ppm; 3.52 A): 2 out of 20 assignments used, quality = 1.00: H GLN 64 + HA GLN 64 OK 100 100 - 100 - 2.9=100 H GLN 64 + HA GLN 364 OK 68 100 - 68 - 393=10, 909/3.0=9, 907/3.6=7, 181/3.6=7...(32) H LEU 62 - HA GLN 364 OK 36 95 - 38 - 876=3, 201/3.6=3, 879/3.6=3, 2343/3.0=3...(17) H LEU 62 - HA GLN 64 OK 31 95 - 33 - 876=3, 201/3.6=3, 2343/3.0=3, 879/3.9=3...(15) H LEU 93 - HA GLN 364 OK 24 100 - 24 - 764/5.7=3, 1175/3.0=2, 201/3.6=2, 2351/3.6=2...(10) H LEU 93 - HA GLN 64 OK 21 100 - 21 - 1175/3.0=2, 764/6.2=2, 201/3.6=2, 2399/6.1=1...(9) H LEU 45 - HA GLN 364 OK 10 78 - 13 - 3.6/159=1, 683/3.6=1, 201/3.6=1 H LEU 45 - HA GLN 64 poor 9 78 - 12 - 3.6/159=1 HE1 HIS 51 - HA TYR 52 poor 6 43 - 13 - 258/6.2=2, 257/6.1=2, 64/5.4=2, 4.2/69=2...(6) H GLN 64 - HA TYR 352 lone 6 70 - 8 - H GLN 64 - HA TYR 52 lone 5 70 - 8 - HE1 HIS 51 - HA TYR 352 poor 5 43 - 12 - 64/5.4=2, 258/6.7=2, 4.2/69=2, 260/6.6=1 HE1 HIS 51 - HA GLN 364 lone 5 71 - 6 - 5.3/2038=1, 5.3/2041=1, 4.2/69=1 HE1 HIS 51 - HA GLN 64 lone 4 71 - 6 - H LEU 62 - HA TYR 352 lone 2 62 - 4 - H LEU 93 - HA TYR 352 lone 2 71 - 3 - H LEU 93 - HA TYR 52 lone 2 71 - 3 - H LEU 62 - HA TYR 52 lone 2 62 - 4 - H LEU 45 - HA TYR 52 lone 1 48 - 2 - H LEU 45 - HA TYR 352 lone 1 48 - 2 - Peak 2346 from c13no.peaks (8.63, 4.12, 59.24 ppm; 4.10 A): 2 out of 8 assignments used, quality = 1.00: H LEU 65 + HA GLN 64 OK 100 100 - 100 - 3.6=100 H LEU 65 + HA GLN 364 OK 75 100 - 75 - 205=10, 2344/3.0=10, 2352/3.6=9, 201/2.9=9...(28) HE ARG 44 - HA GLN 364 OK 30 99 - 30 - 2344/3.0=4, 654/5.0=4, 2340/3.6=3, 2352/3.6=3...(11) HE ARG 44 - HA GLN 64 OK 28 99 - 28 - 2344/3.0=4, 654/4.9=3, 2340/3.9=3, 2352/3.9=3...(11) H LEU 65 - HA TYR 352 lone 5 70 - 7 - 205=1 H LEU 65 - HA TYR 52 lone 5 70 - 7 - HE ARG 44 - HA TYR 52 lone 5 69 - 7 - 649/5.3=6 HE ARG 44 - HA TYR 352 lone 4 69 - 6 - 649/5.4=5 Peak 2347 from c13no.peaks (8.13, 2.14, 29.07 ppm; 3.60 A): 2 out of 40 assignments used, quality = 0.97: H GLN 64 + HB3 GLN 64 OK 90 100 - 90 - 4.0=73, 909/1.8=15, 2.9/1340=10, 907/3.0=9...(19) H GLN 64 + HB3 GLN 364 OK 71 100 - 72 - 909/1.8=12, 910=10, 907/3.0=9, 908/3.0=8...(31) H LEU 62 - HB3 GLN 364 OK 36 95 - 38 - 2343/1.8=4, 2339/3.0=4, 2351/3.0=3, 2345/3.0=3...(17) H LEU 62 - HB3 GLN 64 OK 33 95 - 35 - 2343/1.8=4, 879/3.0=3, 2351/3.0=3, 876/3.0=3...(17) H LEU 93 - HB3 GLN 364 OK 22 100 - 22 - 1175/1.8=3, 764/6.2=2, 2351/3.0=2, 2345/3.0=2...(9) H LEU 93 - HB3 GLN 64 OK 20 100 - 20 - 1175/1.8=3, 2351/3.0=2, 2345/3.0=2, 2339/3.0=2...(7) H LEU 62 - HB2 GLU 60 OK 19 49 - 39 - 7.8=10, 177/4.2=8, 175/4.0=6, 3.6/1607=4...(11) H LEU 62 - HB2 GLU 360 OK 18 49 - 36 - 177/4.2=6, 175/4.1=6, 2247/3.0=4, 882/5.5=3...(14) H GLN 64 - QB GLU 367 OK 17 67 - 26 - 910=3, ~2454=2, 208/5.9=2, ~2453=2...(11) H GLN 64 - QB GLU 67 OK 16 67 - 24 - 910=3, ~2454=2, 208/6.1=2, ~2453=2...(10) H GLN 64 - QB GLN 371 OK 13 90 - 14 - 907/2.5=2, 910=2, 4.0/2323=2, 2.9/1340=1 H GLN 64 - QB GLN 71 OK 12 90 - 14 - 907/2.5=2, 910=2, 4.0/2323=1, 2.9/1340=1 H GLN 64 - HB2 GLU 360 OK 12 56 - 22 - 910=3, 173/4.2=2, 2247/3.0=2, 1670/5.5=1...(7) H GLN 64 - HB2 GLU 60 OK 12 56 - 21 - 910=3, 173/4.2=2, 2247/3.0=2, 1670/5.7=1...(7) H LEU 45 - HB3 GLN 364 poor 10 78 - 12 - 2343/1.8=1, 2339/3.0=1, 2351/3.0=1 H LEU 62 - QB GLU 367 poor 9 60 - 15 - 3.6/1607=1, 208/5.9=1, 887/7.6=1, 2247/2.5=1 H LEU 45 - HB3 GLN 64 poor 9 78 - 11 - 683/3.0=1, 2343/1.8=1 H LEU 62 - QB GLU 67 poor 8 60 - 14 - 3.6/1607=1, 208/6.1=1, 2247/2.5=1 H LEU 93 - QB GLU 367 poor 8 68 - 11 - 441/3.4=2, 208/5.9=1, 764/8.2=1 H LEU 93 - QB GLU 67 poor 7 68 - 10 - 441/3.4=2, 764/7.9=1 H LEU 62 - QB GLN 371 lone 6 82 - 7 - H LEU 62 - QB GLN 71 lone 6 82 - 7 - H LEU 93 - HB2 GLU 360 poor 6 56 - 10 - 438/4.2=2, 2247/3.0=1 H LEU 93 - HB2 GLU 60 lone 5 56 - 9 - 438/4.2=2, 2247/3.0=1 H LEU 93 - QB GLN 371 lone 5 91 - 5 - H LEU 93 - QB GLN 71 lone 5 91 - 5 - HE1 HIS 51 - HB3 GLN 364 lone 4 71 - 6 - 5.3/2048=1, 5.3/2043=1 HE1 HIS 51 - HB3 GLN 64 lone 4 71 - 5 - H LEU 45 - QB GLN 371 lone 2 65 - 4 - 5.8/1628=1 H LEU 45 - QB GLN 71 lone 2 65 - 3 - 5.8/1628=1 H LEU 45 - QB GLU 367 lone 2 46 - 5 - H LEU 45 - QB GLU 67 lone 2 46 - 4 - H LEU 45 - HB2 GLU 360 lone 2 37 - 5 - H LEU 45 - HB2 GLU 60 lone 2 37 - 5 - HE1 HIS 51 - QB GLN 371 lone 1 58 - 1 - HE1 HIS 51 - QB GLU 367 lone 1 41 - 2 - HE1 HIS 51 - QB GLN 71 lone 1 58 - 1 - HE1 HIS 51 - QB GLU 67 lone 1 41 - 2 - HE1 HIS 51 - HB2 GLU 360 lone 0 33 - 1 - HE1 HIS 51 - HB2 GLU 60 lone 0 33 - 1 - Peak 2348 from c13no.peaks (8.63, 2.14, 29.07 ppm; 3.60 A): 3 out of 16 assignments used, quality = 0.93: H LEU 65 + HB3 GLN 64 OK 74 100 - 74 - 4.6=48, 931/1.8=12, 2352/3.0=8, 3.6/1340=8...(17) H LEU 65 + HB3 GLN 364 OK 63 100 - 63 - 931/1.8=10, 932=10, 2352/3.0=8, 2346/3.0=7...(23) HE ARG 44 + HB3 GLN 364 OK 24 100 - 24 - 2344/1.8=4, 2352/3.0=3, 2340/3.0=3, 2346/3.0=3...(10) HE ARG 44 - HB3 GLN 64 OK 22 100 - 22 - 2344/1.8=4, 2352/3.0=3, 2340/3.0=3, 2346/3.0=3...(6) H LEU 65 - QB GLU 67 OK 20 67 - 30 - 8.4=8, 2478/2.5=6, 203/5.5=2, 930/7.9=2...(12) H LEU 65 - QB GLU 367 OK 19 67 - 28 - 2478/2.5=6, 932=3, 203/5.1=2, 937/7.6=2...(13) H LEU 65 - QB GLN 371 OK 12 90 - 13 - 932=2, 939/2.5=2, 4.6/2323=1, 3.6/1340=1 H LEU 65 - QB GLN 71 OK 12 90 - 13 - 932=2, 939/2.5=2, 4.6/2323=1, 3.6/1340=1 HE ARG 44 - QB GLU 367 lone 7 68 - 10 - 653/2.5=2, 2478/2.5=1 H LEU 65 - HB2 GLU 360 poor 6 56 - 11 - 207/5.9=2, 932=1, 2315/8.9=1 HE ARG 44 - QB GLN 71 lone 6 91 - 7 - 648/7.9=1, 2598/7.6=1, 654/6.4=1, 2600/7.6=1 HE ARG 44 - QB GLU 67 lone 6 68 - 9 - 653/2.5=1, 2478/2.5=1 HE ARG 44 - QB GLN 371 lone 6 91 - 6 - 648/7.8=1, 2598/7.9=1, 654/6.6=1 H LEU 65 - HB2 GLU 60 lone 5 56 - 10 - 207/6.0=2, 932=1 HE ARG 44 - HB2 GLU 360 lone 1 56 - 2 - HE ARG 44 - HB2 GLU 60 lone 1 56 - 1 - Peak 2349 from c13no.peaks (4.30, 2.48, 34.43 ppm; 3.84 A): 8 out of 18 assignments used, quality = 0.82: HB THR 56 + HG3 GLN 364 OK 27 95 - 29 - 2118/3.5=5, 2329/1.8=4, 2330/3.0=4, 184/3.5=3...(9) HB THR 56 + HG3 GLN 64 OK 26 95 - 27 - 2118/3.5=5, 2329/1.8=4, 184/3.5=3, 2330/3.0=3...(9) HA ALA 61 + HG3 GLN 364 OK 22 95 - 24 - 3.6/2351=3, 2329/1.8=3, 2330/3.0=3, 3665/5.0=3...(9) HA ALA 61 + HG3 GLN 64 OK 21 95 - 22 - 2329/1.8=3, 3.6/2351=3, 2330/3.0=3, 3665/5.5=3...(9) HA LEU 122 + HG3 GLN 364 OK 18 99 - 18 - 3.0/3628=3, 2329/1.8=3, 2330/3.0=2, 3984/3.5=2...(9) HA LEU 122 + HG3 GLN 64 OK 17 99 - 17 - 3.0/3628=3, 2329/1.8=2, 2330/3.0=2, 3984/3.5=2...(8) HA ALA 55 + HG3 GLN 364 OK 11 73 - 15 - 185/3.5=2, 184/3.5=2, 2329/1.8=2, 2330/3.0=1...(6) HA ALA 55 + HG3 GLN 64 OK 10 73 - 14 - 185/3.5=2, 184/3.5=2, 2329/1.8=2, 2330/3.0=1...(6) HB2 SER 111 - HG3 GLN 364 lone 7 99 - 7 - 2330/3.0=1 HB2 SER 111 - HG3 GLN 64 lone 6 99 - 6 - 2330/3.0=1 HA ARG 108 - HG3 GLN 364 lone 4 96 - 4 - HA ARG 108 - HG3 GLN 64 lone 4 96 - 4 - HA2 GLY 110 - HG3 GLN 364 lone 2 76 - 3 - HA ARG 123 - HG3 GLN 364 lone 2 76 - 2 - 6.3/3628=1 HA2 GLY 110 - HG3 GLN 64 lone 2 76 - 2 - HA ARG 123 - HG3 GLN 64 lone 2 76 - 2 - 6.3/3628=1 HA GLN 107 - HG3 GLN 364 lone 2 73 - 2 - HA GLN 107 - HG3 GLN 64 lone 2 73 - 2 - Peak 2351 from c13no.peaks (8.13, 2.48, 34.43 ppm; 3.60 A): 3 out of 8 assignments used, quality = 0.96: H GLN 64 + HG3 GLN 64 OK 77 100 - 77 - 4.9=39, 907/1.8=12, 909/3.0=12, 2.9/1339=11...(16) H GLN 64 + HG3 GLN 364 OK 75 100 - 75 - 908=14, 907/1.8=12, 2.9/1339=10, 909/3.0=9...(25) H LEU 62 + HG3 GLN 364 OK 34 99 - 35 - 2339/1.8=5, 2343/3.0=3, 876/3.6=3, 3.6/2349=3...(17) H LEU 62 - HG3 GLN 64 OK 31 99 - 32 - 2339/1.8=4, 2343/3.0=3, 3.6/2349=3, 876/3.9=2...(15) H LEU 93 - HG3 GLN 364 OK 20 99 - 20 - 1175/3.0=3, 2339/1.8=2, 2345/3.6=2, 201/5.0=1...(9) H LEU 93 - HG3 GLN 64 OK 18 99 - 18 - 1175/3.0=2, 2339/1.8=2, 2345/3.9=1, 188/3.5=1...(8) H LEU 45 - HG3 GLN 364 OK 11 90 - 12 - 683/1.8=2, 3.6/2325=1 H LEU 45 - HG3 GLN 64 poor 9 90 - 10 - 683/1.8=2 Peak 2352 from c13no.peaks (8.63, 2.48, 34.43 ppm; 4.27 A): 2 out of 4 assignments used, quality = 0.94: H LEU 65 + HG3 GLN 64 OK 78 100 - 78 - 5.5=47, 3.6/1339=13, 2344/3.0=13, 2340/1.8=12...(18) H LEU 65 + HG3 GLN 364 OK 72 100 - 73 - 2340/1.8=12, 3.6/1339=11, 2344/3.0=11, 2346/3.6=8...(22) HE ARG 44 - HG3 GLN 364 OK 29 100 - 29 - 2340/1.8=5, 2344/3.0=5, 2346/3.6=3, 2348/3.0=3...(10) HE ARG 44 - HG3 GLN 64 OK 26 100 - 26 - 2340/1.8=5, 2344/3.0=4, 2346/3.9=3, 2348/3.0=3...(10) Peak 2353 from c13no.peaks (6.88, 2.48, 34.43 ppm; 4.10 A): 2 out of 8 assignments used, quality = 1.00: HE22 GLN 64 + HG3 GLN 64 OK 100 100 - 100 - 3.5=100 HE22 GLN 64 + HG3 GLN 364 OK 74 100 - 74 - 1.7/3627=15, 922=14, 2336/1.8=14, 3.5/2333=12...(17) H PHE 50 - HG3 GLN 364 lone 7 85 - 8 - 779/7.6=2, 2336/1.8=1 H PHE 50 - HG3 GLN 64 lone 6 85 - 7 - 779/8.1=1, 2336/1.8=1 HZ PHE 92 - HG3 GLN 364 lone 4 90 - 5 - HZ PHE 92 - HG3 GLN 64 lone 4 90 - 5 - HE22 GLN 107 - HG3 GLN 364 lone 1 73 - 1 - HE22 GLN 107 - HG3 GLN 64 lone 1 73 - 1 - Peak 2354 from c13no.peaks (7.34, 2.48, 34.43 ppm; 4.44 A): 6 out of 10 assignments used, quality = 0.71: HZ2 TRP 72 + HG3 GLN 364 OK 28 73 - 39 - 2.5/201=11, 188=9, 2338/1.8=6, 2342/3.0=6...(8) HZ2 TRP 72 + HG3 GLN 64 OK 27 73 - 37 - 2.5/201=10, 188=8, 2338/1.8=6, 2342/3.0=6...(8) H TRP 72 + HG3 GLN 364 OK 18 100 - 18 - 2338/1.8=5, 2342/3.0=5, 4.0/2335=2, 2341/3.0=2 H TRP 72 + HG3 GLN 64 OK 17 100 - 17 - 2338/1.8=5, 2342/3.0=4, 4.0/2335=2, 2341/3.0=2 QE PHE 47 + HG3 GLN 364 OK 11 63 - 18 - 2338/1.8=4, 2342/3.0=3, 319/7.6=2, ~301=2...(8) QE PHE 47 + HG3 GLN 64 OK 10 63 - 16 - 2338/1.8=3, 2342/3.0=3, 319/8.1=2, ~301=2...(7) H ARG 103 - HG3 GLN 364 lone 4 90 - 4 - H ARG 103 - HG3 GLN 64 lone 3 90 - 4 - H ILE 100 - HG3 GLN 364 lone 3 81 - 4 - 2338/1.8=1 H ILE 100 - HG3 GLN 64 lone 3 81 - 4 - Peak 2355 from c13no.peaks (3.79, 1.35, 44.11 ppm; 4.34 A): 4 out of 24 assignments used, quality = 0.95: HA ARG 66 + HB3 LEU 365 OK 67 99 - 68 - 3.0/943=9, 2445/4.2=9, 3.6/954=6, 5.8/2382=6...(25) HA ARG 66 + HB3 LEU 65 OK 64 99 - 65 - 6.4=31, 3.0/943=11, 3.6/954=7, 5.8/2382=7...(13) HA LEU 62 + HB3 LEU 365 OK 38 97 - 40 - 2293/4.0=5, 4.0/2367=4, 2356/1.8=3, 3.0/885=3...(16) HA LEU 62 + HB3 LEU 65 OK 36 97 - 38 - 2293/4.0=5, 4.0/2367=4, 2356/1.8=3, 3.0/885=3...(16) HD3 PRO 112 - HB3 LEU 365 OK 32 93 - 34 - 2.3/3787=6, 2.3/3779=4, 3754=3, ~3776=3...(13) HD3 PRO 112 - HB3 LEU 65 OK 31 93 - 33 - 2.3/3787=6, 2.3/3779=4, 3754=3, ~3776=3...(13) HA2 GLY 94 - HB3 LEU 365 OK 24 100 - 24 - 3.0/1178=3, 2356/1.8=2, 2369/3.1=2, 2368/3.1=2...(11) HA2 GLY 94 - HB3 LEU 65 OK 24 100 - 24 - 3.0/1178=2, 2356/1.8=2, 2369/3.1=2, 2368/3.1=2...(12) HA GLU 113 - HB3 LEU 365 OK 23 99 - 24 - 3825/4.2=3, 6.3/3787=2, 2368/3.1=2, ~1273=2...(10) HA GLU 113 - HB3 LEU 65 OK 22 99 - 23 - 3825/4.6=3, 6.3/3787=2, 2368/3.1=2, ~1273=2...(10) HA LYS 80 - HB3 LEU 365 OK 15 100 - 15 - 2861/3.1=2, 282/6.2=1, 211/4.2=1, 2356/1.8=1 HA LYS 80 - HB3 LEU 65 OK 14 100 - 14 - 2861/3.1=2, 282/5.8=2, 2356/1.8=1, 211/4.6=1 HA LEU 45 - HB3 LEU 365 OK 11 60 - 19 - 6.1/2367=2, 6.9/180=2, 2356/1.8=1, ~690=1...(7) HA LEU 45 - HB3 LEU 65 OK 11 60 - 18 - 6.1/2367=2, 6.9/180=2, 2356/1.8=1, ~690=1 HD3 PRO 58 - HB3 LEU 365 lone 7 76 - 10 - 2156/3.0=1, ~2145=1 HD3 PRO 58 - HB3 LEU 65 lone 7 76 - 9 - 2156/3.0=1, ~2145=1 HA VAL 104 - HB3 LEU 365 lone 6 100 - 6 - HA VAL 104 - HB3 LEU 65 lone 6 100 - 6 - HA LEU 84 - HB3 LEU 365 lone 5 60 - 9 - 2.5/2999=2, 4.0/179=1 HA LEU 84 - HB3 LEU 65 lone 5 60 - 9 - 2.5/2999=2, 4.0/179=1 HD2 PRO 97 - HB3 LEU 365 lone 4 68 - 6 - HD2 PRO 97 - HB3 LEU 65 lone 4 68 - 6 - HA3 GLY 110 - HB3 LEU 365 lone 3 65 - 4 - 6.9/3754=1 HA3 GLY 110 - HB3 LEU 65 lone 3 65 - 4 - 6.9/3754=1 Peak 2356 from c13no.peaks (3.78, 1.95, 44.11 ppm; 4.27 A): 5 out of 20 assignments used, quality = 0.94: HA ARG 66 + HB2 LEU 365 OK 56 89 - 63 - 2445/4.2=8, ~943=6, 5.8/930=6, 2355/1.8=5...(26) HA ARG 66 + HB2 LEU 65 OK 53 89 - 60 - 6.4=29, ~943=7, 5.8/930=7, ~947=6...(13) HA LEU 62 + HB2 LEU 365 OK 37 100 - 37 - 2293/4.0=5, 4.0/2366=4, 2355/1.8=3, ~887=3...(16) HA LEU 62 + HB2 LEU 65 OK 35 100 - 35 - 2293/4.0=5, 4.0/2366=3, ~887=3, 2355/1.8=3...(16) HA2 GLY 94 + HB2 LEU 365 OK 24 100 - 24 - 5.9/764=3, 3.0/1176=3, 6.1/2365=2, 2369/3.1=2...(10) HA2 GLY 94 - HB2 LEU 65 OK 23 100 - 23 - 5.9/764=3, 3.0/1176=3, 6.1/2365=2, 2369/3.1=2...(10) HD3 PRO 112 - HB2 LEU 365 OK 21 76 - 28 - ~3787=4, ~3779=3, 3754/1.8=3, ~3776=3...(12) HD3 PRO 112 - HB2 LEU 65 OK 20 76 - 27 - ~3787=4, ~3779=3, 3754/1.8=3, ~3776=2...(12) HA GLU 113 - HB2 LEU 365 OK 16 92 - 17 - 3825/4.2=3, 2368/3.1=2, 2355/1.8=2, ~1273=2...(6) HA LEU 45 - HB2 LEU 365 OK 15 83 - 18 - 6.1/2366=2, 6.9/174=2, 2.9/2389=1, ~690=1 HA LEU 45 - HB2 LEU 65 OK 15 83 - 18 - 6.1/2366=2, 6.9/174=2, ~690=1, 2.9/2389=1 HA GLU 113 - HB2 LEU 65 OK 15 92 - 16 - 3825/4.6=2, 2368/3.1=2, 2355/1.8=2, ~1273=2...(6) HA LYS 80 - HB2 LEU 365 OK 13 99 - 13 - 2861/3.1=2, 282/6.2=1, 211/4.2=1, 2355/1.8=1 HA3 GLY 94 - HB2 LEU 365 OK 13 68 - 19 - 5.9/764=3, 3.0/1176=3, 6.1/2365=2, ~1178=2...(9) HA3 GLY 94 - HB2 LEU 65 OK 13 68 - 19 - 5.9/764=3, 3.0/1176=3, 6.1/2365=2, ~1178=2...(9) HA LYS 80 - HB2 LEU 65 OK 12 99 - 12 - 2861/3.1=2, 282/5.8=2, 2355/1.8=1 HA VAL 104 - HB2 LEU 365 lone 5 93 - 5 - HA LEU 84 - HB2 LEU 365 lone 5 83 - 6 - ~2999=1, 4.0/173=1 HA LEU 84 - HB2 LEU 65 lone 5 83 - 6 - ~2999=1, 4.0/173=1 HA VAL 104 - HB2 LEU 65 lone 5 93 - 5 - Peak 2357 from c13no.peaks (1.35, 0.75, 26.34 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 65 + QD1 LEU 65 OK 100 100 - 100 - 3.1=100 HB3 LEU 65 + QD1 LEU 365 OK 84 100 - 85 - 180/2.1=10, 179=9, 1.8/2358=9, 3.1/2373=7...(46) HB3 LEU 89 - QD1 LEU 365 OK 33 87 - 38 - 3169=3, 2.9/792=3, 2376/2.1=3, 171/3.1=3...(17) HB3 LEU 89 - QD1 LEU 65 OK 32 87 - 37 - 3169=3, 2.9/792=3, 2376/2.1=3, 171/3.1=2...(16) HB3 LEU 93 - QD1 LEU 365 OK 26 87 - 30 - 6.7/2401=4, 1.8/2358=3, 4.0/2399=3, 6.9/2395=2...(15) HB3 LEU 93 - QD1 LEU 65 OK 26 87 - 30 - 6.7/2401=4, 1.8/2358=3, 4.0/2399=3, 6.9/2395=2...(14) HB3 LEU 86 - QD1 LEU 365 OK 17 95 - 18 - 3.1/3049=2, 2376/2.1=1, 171/3.1=1 HB3 LEU 86 - QD1 LEU 65 OK 17 95 - 18 - 3.1/3049=1, 2376/2.1=1, 171/3.1=1 ?HB3 LEU 73 - QD1 LEU 365 lone 3 83 - 3 - ?HB3 LEU 73 - QD1 LEU 65 lone 2 83 - 3 - Peak 2358 from c13no.peaks (1.95, 0.75, 26.34 ppm; 3.55 A): 2 out of 28 assignments used, quality = 1.00: HB2 LEU 65 + QD1 LEU 65 OK 100 100 - 100 - 3.1=100 HB2 LEU 65 + QD1 LEU 365 OK 84 100 - 84 - 1.8/2357=9, 173=9, 174/2.1=9, 3.1/2373=7...(43) HB2 LEU 93 - QD1 LEU 365 OK 28 92 - 30 - 6.7/2401=4, 4.0/2399=3, 1.8/2357=3, 6.9/2395=2...(14) HB2 LEU 93 - QD1 LEU 65 OK 27 92 - 30 - 6.7/2401=4, 4.0/2399=3, 1.8/2357=3, 6.9/2395=2...(13) QB ARG 46 - QD1 LEU 365 OK 14 81 - 18 - 5.9/2398=5, 3.3/671=2, 2.5/2394=1, 7.6/318=1 QB ARG 46 - QD1 LEU 65 OK 14 81 - 18 - 5.9/2398=5, 3.3/671=2, 2.5/2394=1, 7.6/318=1 HB3 GLU 113 - QD1 LEU 365 OK 10 65 - 15 - 4.6/1279=2, 4.0/1273=2, 3.0/2368=1, 6.1/3744=1...(6) HB3 GLU 113 - QD1 LEU 65 poor 10 65 - 15 - 4.6/1279=2, 4.0/1273=2, 3.0/2368=1, 6.1/3744=1...(6) HG LEU 118 - QD1 LEU 365 lone 7 97 - 8 - ~2365=1 HG LEU 118 - QD1 LEU 65 lone 7 97 - 7 - ~2365=1 HB3 GLU 81 - QD1 LEU 365 lone 7 99 - 7 - 3.0/3028=1 HB3 GLU 81 - QD1 LEU 65 lone 7 99 - 7 - 3.0/3028=1 HB2 ARG 74 - QD1 LEU 365 lone 6 73 - 9 - 7.0/2361=1, 4.5/2683=1, 4.0/1003=1 HB2 ARG 74 - QD1 LEU 65 lone 6 73 - 9 - 7.0/2361=1, 4.5/2683=1 HG LEU 122 - QD1 LEU 65 lone 4 97 - 4 - HG LEU 122 - QD1 LEU 365 lone 4 97 - 4 - HB3 GLN 101 - QD1 LEU 365 lone 3 100 - 3 - HB3 GLN 101 - QD1 LEU 65 lone 3 100 - 3 - HB VAL 104 - QD1 LEU 365 lone 2 83 - 2 - HB VAL 104 - QD1 LEU 65 lone 2 83 - 2 - HB3 ARG 103 - QD1 LEU 365 lone 1 60 - 2 - HB3 ARG 103 - QD1 LEU 65 lone 1 60 - 2 - QB ARG 123 - QD1 LEU 65 lone 1 63 - 1 - QB ARG 123 - QD1 LEU 365 lone 1 63 - 1 - HB3 GLU 125 - QD1 LEU 365 lone 1 97 - 1 - HB3 GLU 125 - QD1 LEU 65 lone 1 97 - 1 - HB2 GLU 53 - QD1 LEU 365 lone 1 63 - 1 - HB2 GLU 53 - QD1 LEU 65 lone 1 63 - 1 - Peak 2359 from c13no.peaks (3.26, 0.60, 25.69 ppm; 3.90 A): 4 out of 16 assignments used, quality = 0.94: HB2 PHE 50 + QD2 LEU 365 OK 57 100 - 57 - 2.5/281=12, 2014=10, 1.8/2370=9, ~284=7...(14) HB2 PHE 50 + QD2 LEU 65 OK 57 100 - 57 - 2.5/281=12, 2014=10, 1.8/2370=9, ~284=7...(14) HB2 PHE 47 + QD2 LEU 365 OK 44 89 - 50 - 2.4/2404=17, ~2398=9, 3.0/2379=8, 4.4/319=8...(10) HB2 PHE 47 + QD2 LEU 65 OK 44 89 - 50 - 2.4/2404=16, ~2398=9, 3.0/2379=8, 4.4/319=8...(10) HA LEU 73 - QD2 LEU 365 OK 17 81 - 21 - 4.0/2374=4, 2649/2.1=2, 3.0/2372=2, ~1900=2...(8) HA LEU 73 - QD2 LEU 65 OK 16 81 - 20 - 4.0/2374=4, 2649/2.1=2, ~1900=2, 3.0/2372=2...(8) QD ARG 46 - QD2 LEU 365 OK 12 100 - 12 - 7.6/2404=3, 6.9/2379=3 QD ARG 46 - QD2 LEU 65 OK 11 100 - 11 - 7.6/2404=3, 6.9/2379=3 HD3 PRO 97 - QD2 LEU 365 lone 8 83 - 9 - 5.9/1711=4, 4.8/2402=2 HD3 PRO 97 - QD2 LEU 65 lone 7 83 - 9 - 5.9/1711=4, 4.8/2402=2 HD2 ARG 70 - QD2 LEU 365 poor 7 63 - 11 - ~2567=2, 2570/2.1=1, ~2572=1, ~2574=1 HD2 ARG 70 - QD2 LEU 65 poor 7 63 - 11 - ~2567=2, 2570/2.1=1, ~2572=1 HD2 ARG 108 - QD2 LEU 365 lone 3 92 - 3 - HD2 ARG 108 - QD2 LEU 65 lone 3 92 - 3 - QD ARG 103 - QD2 LEU 365 lone 2 96 - 2 - QD ARG 103 - QD2 LEU 65 lone 2 96 - 2 - Peak 2360 from c13no.peaks (3.07, 0.60, 25.69 ppm; 4.23 A): 6 out of 12 assignments used, quality = 0.95: HB3 PHE 92 + QD2 LEU 365 OK 47 76 - 62 - 2.4/2402=12, 3.0/3229=10, 4.0/2409=10, ~2395=9...(18) HB3 PHE 92 + QD2 LEU 65 OK 47 76 - 61 - 2.4/2402=11, 3.0/3229=10, 4.0/2409=9, ~2395=9...(18) HB2 PHE 92 + QD2 LEU 365 OK 38 63 - 61 - 2.4/2402=12, 3.0/3229=10, 4.0/2409=10, ~2395=9...(17) HB2 PHE 92 + QD2 LEU 65 OK 38 63 - 61 - 2.4/2402=11, 3.0/3229=10, 4.0/2409=9, ~2395=9...(17) HD2 ARG 66 + QD2 LEU 365 OK 36 92 - 40 - 940/4.9=7, 6.0/947=5, 188/6.3=3, 4.6/2369=3...(16) HD2 ARG 66 + QD2 LEU 65 OK 33 92 - 36 - 8.4=13, 940/5.0=6, ~2427=3, 4.6/2369=3...(10) HB2 CYS 49 - QD2 LEU 365 OK 21 99 - 22 - 4.7/779=6, 7.1/281=3, 6.6/2014=3, 6.6/2011=3 HB2 CYS 49 - QD2 LEU 65 OK 21 99 - 22 - 4.7/779=6, 7.1/281=3, 6.6/2014=3, 5.9/2035=3 HE2 LYS 80 - QD2 LEU 365 lone 8 99 - 8 - 940/4.9=1, ~2853=1 HE2 LYS 80 - QD2 LEU 65 lone 7 99 - 7 - 940/5.0=1, 2868/5.8=1, ~2853=1 HD2 ARG 78 - QD2 LEU 365 lone 4 97 - 4 - HD2 ARG 78 - QD2 LEU 65 lone 4 97 - 4 - Peak 2361 from c13no.peaks (0.29, 0.75, 26.34 ppm; 3.78 A): 5 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + QD1 LEU 365 OK 52 99 - 53 - 2261=9, 2374/2.1=6, 2315/4.7=5, 2375/2.1=3...(15) QD2 LEU 62 + QD1 LEU 65 OK 51 99 - 51 - 2261=8, 2374/2.1=6, 2315/4.9=5, 2375/2.1=3...(16) QD1 LEU 73 + QD1 LEU 365 OK 43 95 - 46 - 2374/2.1=5, 1918=4, 1919/2.1=4, 2366/3.1=3...(12) QD1 LEU 73 + QD1 LEU 65 OK 42 95 - 45 - 2374/2.1=5, 1918=4, 1919/2.1=4, 2366/3.1=3...(12) HB3 ARG 44 + QD1 LEU 365 OK 34 100 - 34 - 2374/2.1=5, 4.7/2400=3, 2375/2.1=3, 2366/3.1=3...(13) HB3 ARG 44 - QD1 LEU 65 OK 33 100 - 33 - 2374/2.1=5, 4.7/2400=3, 2375/2.1=3, 2366/3.1=3...(12) ?HB3 LEU 73 - QD1 LEU 365 lone 1 41 - 1 - ?HB3 LEU 73 - QD1 LEU 65 lone 1 41 - 1 - Peak 2362 from c13no.peaks (0.98, 0.75, 26.34 ppm; 3.08 A): 2 out of 10 assignments used, quality = 1.00: HG LEU 65 + QD1 LEU 65 OK 99 99 - 100 - 2.1=100 HG LEU 65 + QD1 LEU 365 OK 66 99 - 67 - 2.1/2373=8, 2363=7, 2372/2.1=7, 3.0/2357=5...(29) QD2 LEU 68 - QD1 LEU 365 OK 20 90 - 22 - 2505/3.1=4, 2372/2.1=2, 2535/4.7=2, 178/3.1=2 ?HB3 LEU 73 - QD1 LEU 365 OK 19 100 - 19 - 1933=4, 2372/2.1=2, 935/4.7=2, 178/3.1=1...(6) QD2 LEU 68 - QD1 LEU 65 OK 19 90 - 21 - 2505/3.1=4, 2372/2.1=2, 178/3.1=2, 2535/4.9=2 ?HB3 LEU 73 - QD1 LEU 65 OK 18 100 - 18 - 1933=4, 2372/2.1=2, 178/3.1=1, 935/4.9=1...(6) QD2 LEU 87 - QD1 LEU 365 OK 18 90 - 20 - 3109=2, 2372/2.1=2, 2.1/3126=1 QD2 LEU 87 - QD1 LEU 65 OK 18 90 - 20 - 3109=2, 2372/2.1=2, 2.1/3126=1 QG2 VAL 119 - QD1 LEU 65 OK 10 100 - 10 - 1759/3.7=2, 3955/3.1=1, 2372/2.1=1 QG2 VAL 119 - QD1 LEU 365 OK 10 100 - 10 - 1759/4.0=1, 3955/3.1=1, 2372/2.1=1 Peak 2363 from c13no.peaks (0.75, 0.98, 27.31 ppm; 3.58 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + HG LEU 65 OK 100 100 - 100 - 2.1=100 QD1 LEU 65 + HG LEU 365 OK 79 100 - 79 - 2362=11, 2373/2.1=9, 2.1/786=9, 2357/3.0=7...(33) QD2 LEU 89 - HG LEU 365 OK 24 89 - 28 - 2373/2.1=3, 179/3.0=2, 3.1/2376=2, 173/3.0=2...(13) QD2 LEU 89 - HG LEU 65 OK 24 89 - 27 - 2373/2.1=3, 3.1/2376=2, 179/3.0=2, 173/3.0=2...(12) QD1 LEU 87 - HG LEU 365 OK 23 92 - 25 - 2373/2.1=2, 179/3.0=2, 173/3.0=2, ~2362=1...(8) QD1 LEU 87 - HG LEU 65 OK 22 92 - 24 - 2373/2.1=2, 179/3.0=2, 173/3.0=1, ~2362=1...(6) QD1 LEU 84 - HG LEU 365 OK 15 92 - 16 - 3027/5.3=2, 3027/5.3=1, 2373/2.1=1, 179/3.0=1 ?HB3 LEU 73 - HG LEU 365 OK 15 96 - 15 - 2373/2.1=2, 179/3.0=2, 173/3.0=2, 167/3.7=2...(6) QD1 LEU 84 - HG LEU 65 OK 14 92 - 16 - 3027/5.6=2, 3027/5.2=1, 2373/2.1=1, 179/3.0=1 ?HB3 LEU 73 - HG LEU 65 OK 14 96 - 14 - 2373/2.1=2, 179/3.0=2, 173/3.0=2, 167/4.3=1...(6) QD2 LEU 45 - HG LEU 365 poor 8 71 - 11 - QD2 LEU 45 - HG LEU 65 poor 8 71 - 11 - Peak 2364 from c13no.peaks (0.92, 1.35, 44.11 ppm; 3.97 A): 9 out of 18 assignments used, quality = 0.88: QG1 VAL 88 + HB3 LEU 365 OK 34 96 - 36 - 2767/4.2=9, 2365/1.8=4, ~3140=4, 3147/6.2=3...(12) QG1 VAL 88 + HB3 LEU 65 OK 33 96 - 34 - 2767/4.6=8, 2365/1.8=4, ~3140=4, 3147/5.8=3...(11) QD1 LEU 93 + HB3 LEU 365 OK 25 90 - 27 - 2365/1.8=5, 3.1/176=2, 4.7/765=2, 2.1/3262=2...(10) QD1 LEU 93 + HB3 LEU 65 OK 24 90 - 27 - 2365/1.8=5, 3.1/176=2, 4.7/765=2, 3.9/875=2...(10) QD1 LEU 118 + HB3 LEU 365 OK 16 95 - 17 - 2365/1.8=3, ~2365=2, 2.1/176=1, 3942/3.0=1 QD1 LEU 118 + HB3 LEU 65 OK 15 95 - 16 - 2365/1.8=3, ~2365=2, 2.1/176=1, 3942/3.0=1 QD2 LEU 118 + HB3 LEU 365 OK 15 100 - 15 - 2365/1.8=3, ~2365=2, 2.1/176=1 QD2 LEU 118 + HB3 LEU 65 OK 14 100 - 14 - 2365/1.8=3, ~2365=2, 2.1/176=1 QD2 LEU 86 + HB3 LEU 365 OK 10 60 - 17 - 2.1/3053=2, 3.1/3070=1, 3051=1, 3049/3.1=1 QD2 LEU 86 - HB3 LEU 65 poor 10 60 - 16 - 2.1/3053=2, 3.1/3070=1, 3051=1 QG2 ILE 100 - HB3 LEU 365 lone 8 85 - 9 - 945/4.2=1, ~2724=1 QG2 ILE 100 - HB3 LEU 65 lone 7 85 - 8 - 945/4.6=1, ~2724=1 HB3 LEU 96 - HB3 LEU 365 lone 6 100 - 6 - 2365/1.8=1 HB3 LEU 96 - HB3 LEU 65 lone 6 100 - 6 - 2365/1.8=1 QG1 VAL 77 - HB3 LEU 365 lone 4 90 - 5 - 2767/4.2=1 QG1 VAL 77 - HB3 LEU 65 lone 4 90 - 5 - ?HB3 LEU 73 - HB3 LEU 365 lone 3 100 - 3 - ?HB3 LEU 73 - HB3 LEU 65 lone 3 100 - 2 - Peak 2365 from c13no.peaks (0.92, 1.95, 44.11 ppm; 4.00 A): 8 out of 16 assignments used, quality = 0.86: QD1 LEU 93 + HB2 LEU 365 OK 30 97 - 31 - 4.7/764=4, 2364/1.8=4, 3271=3, 3.1/3255=3...(11) QD1 LEU 93 + HB2 LEU 65 OK 29 97 - 30 - 4.7/764=4, 2364/1.8=4, 3271=3, 3.1/3255=3...(11) QG1 VAL 88 + HB2 LEU 365 OK 24 87 - 28 - 2767/4.2=8, 2364/1.8=5, ~3140=4, 3147/6.2=3...(9) QG1 VAL 88 + HB2 LEU 65 OK 23 87 - 27 - 2767/4.6=7, 2364/1.8=5, ~3140=4, 3147/5.8=3...(7) QD1 LEU 118 + HB2 LEU 365 OK 19 99 - 19 - 2364/1.8=3, ~2364=2, 3930=1, 2.1/3929=1...(6) QD1 LEU 118 + HB2 LEU 65 OK 18 99 - 18 - 2364/1.8=2, ~2364=1, 3930=1, 2.1/3929=1...(6) QD2 LEU 118 + HB2 LEU 365 OK 16 97 - 17 - 2364/1.8=2, ~2364=2, 3929=1, 2.1/3930=1 QD2 LEU 118 + HB2 LEU 65 OK 15 97 - 16 - 2364/1.8=2, ~2364=2, 3929=1, 2.1/3930=1 HB3 LEU 96 - HB2 LEU 365 lone 6 100 - 6 - 2364/1.8=1 HB3 LEU 96 - HB2 LEU 65 lone 6 100 - 6 - QG2 ILE 100 - HB2 LEU 365 lone 6 71 - 8 - 945/4.2=1, 2364/1.8=1, ~2724=1 QG2 ILE 100 - HB2 LEU 65 lone 5 71 - 7 - 945/4.6=1, 2364/1.8=1, ~2724=1 QG1 VAL 77 - HB2 LEU 365 lone 3 78 - 4 - QG1 VAL 77 - HB2 LEU 65 lone 3 78 - 4 - ?HB3 LEU 73 - HB2 LEU 365 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 LEU 65 lone 2 100 - 2 - Peak 2366 from c13no.peaks (0.28, 1.95, 44.11 ppm; 5.01 A): 6 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + HB2 LEU 365 OK 56 100 - 56 - 2315/4.0=11, 2261/3.1=9, 2374/3.1=8, 2367/1.8=7...(17) QD1 LEU 73 + HB2 LEU 365 OK 55 100 - 55 - 2375/3.0=7, 2367/1.8=7, 2374/3.1=7, 2361/3.1=7...(22) QD2 LEU 62 + HB2 LEU 65 OK 53 100 - 53 - 2315/4.0=10, 2261/3.1=8, 2374/3.1=8, 2367/1.8=7...(15) QD1 LEU 73 + HB2 LEU 65 OK 53 100 - 53 - 2375/3.0=7, 2367/1.8=7, 2361/3.1=7, 2374/3.1=6...(19) HB3 ARG 44 + HB2 LEU 365 OK 49 96 - 51 - 2374/3.1=7, 2.9/174=6, 2367/1.8=5, 2361/3.1=5...(17) HB3 ARG 44 + HB2 LEU 65 OK 47 96 - 50 - 2374/3.1=6, 2.9/174=6, 2367/1.8=5, 2375/3.0=5...(16) ?HB3 LEU 73 - HB2 LEU 365 lone 1 40 - 1 - ?HB3 LEU 73 - HB2 LEU 65 lone 1 40 - 1 - Peak 2367 from c13no.peaks (0.28, 1.35, 44.11 ppm; 5.04 A): 4 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HB3 LEU 365 OK 58 98 - 60 - 2315/4.0=11, 2261/3.1=9, 2374/3.1=8, 2366/1.8=7...(18) QD1 LEU 73 + HB3 LEU 365 OK 57 100 - 57 - 2375/3.0=7, 2366/1.8=7, 2374/3.1=6, 2361/3.1=6...(21) QD2 LEU 62 + HB3 LEU 65 OK 56 98 - 57 - 2315/4.0=10, 2261/3.1=8, 2374/3.1=7, 2366/1.8=7...(16) QD1 LEU 73 + HB3 LEU 65 OK 55 100 - 55 - 2375/3.0=7, 2366/1.8=7, 2374/3.1=6, 2361/3.1=5...(19) HB3 ARG 44 - HB3 LEU 365 OK 44 87 - 51 - 2366/1.8=6, 2374/3.1=6, 2.9/180=6, 2375/3.0=5...(16) HB3 ARG 44 - HB3 LEU 65 OK 43 87 - 49 - 2366/1.8=6, 2374/3.1=6, 2.9/180=6, 2375/3.0=5...(15) ?HB3 LEU 73 - HB3 LEU 365 lone 1 39 - 1 - ?HB3 LEU 73 - HB3 LEU 65 lone 1 39 - 1 - Peak 2368 from c13no.peaks (3.79, 0.75, 26.34 ppm; 3.89 A): 5 out of 24 assignments used, quality = 0.95: HA ARG 66 + QD1 LEU 365 OK 58 97 - 60 - 2431=7, 3.0/946=6, 2445/4.9=6, ~947=5...(24) HA ARG 66 + QD1 LEU 65 OK 56 97 - 58 - 6.3=24, 3.0/946=6, ~947=6, 2.5/2427=5...(12) HA LEU 62 + QD1 LEU 365 OK 41 99 - 42 - 4.0/2361=5, 3.0/887=5, 4.6/1598=4, 2293/4.7=4...(18) HA LEU 62 + QD1 LEU 65 OK 39 99 - 40 - 3.0/887=5, 4.0/2361=5, 4.6/1598=4, 2293/4.9=3...(18) HD3 PRO 112 + QD1 LEU 365 OK 31 89 - 35 - 2.3/3776=5, 3.6/3744=4, 3.0/3795=3, 3.0/3793=3...(13) HD3 PRO 112 - QD1 LEU 65 OK 30 89 - 34 - 2.3/3776=5, 3.6/3744=4, 3.0/3795=3, 3.0/3793=3...(13) HA GLU 113 - QD1 LEU 365 OK 29 98 - 30 - 3.6/1279=3, 2.9/1273=2, 5.4/3744=2, 5.2/3795=2...(12) HA GLU 113 - QD1 LEU 65 OK 29 98 - 29 - 3.6/1279=3, 2.9/1273=2, 5.4/3744=2, 5.2/3795=2...(12) HA2 GLY 94 - QD1 LEU 365 OK 28 100 - 28 - 4.4/1712=5, 8.6/2401=2, 2369/2.1=2, 5.9/2399=2...(9) HA2 GLY 94 - QD1 LEU 65 OK 27 100 - 27 - 4.4/1712=5, 8.6/2401=2, 2369/2.1=2, 5.9/2399=2...(9) HA LYS 80 - QD1 LEU 365 OK 18 100 - 18 - 2861=3, 3.0/2860=1, 3.0/2849=1, 3.6/1046=1...(6) HA LYS 80 - QD1 LEU 65 OK 18 100 - 18 - 2861=3, 3.0/2860=1, 3.0/2849=1, 3.6/1046=1...(6) HA LEU 45 - QD1 LEU 365 OK 13 68 - 19 - 2.9/690=3, 3.6/671=2, 6.1/2361=2, 3.0/1946=1 HA LEU 45 - QD1 LEU 65 OK 13 68 - 19 - 2.9/690=2, 3.6/671=2, 6.1/2361=2, 3.0/1946=1 HA LEU 84 - QD1 LEU 365 poor 7 68 - 10 - HA LEU 84 - QD1 LEU 65 poor 7 68 - 10 - HD3 PRO 58 - QD1 LEU 365 lone 6 68 - 9 - 2156/2.1=1, ~2145=1 HD3 PRO 58 - QD1 LEU 65 lone 6 68 - 9 - 2156/2.1=1, ~2145=1 HD2 PRO 97 - QD1 LEU 365 poor 6 60 - 10 - 5.9/1712=3, 4.8/2395=2 HD2 PRO 97 - QD1 LEU 65 poor 6 60 - 10 - 5.9/1712=3, 4.8/2395=2 HA VAL 104 - QD1 LEU 365 lone 6 99 - 6 - HA VAL 104 - QD1 LEU 65 lone 6 99 - 6 - HA3 GLY 110 - QD1 LEU 365 lone 2 57 - 3 - HA3 GLY 110 - QD1 LEU 65 lone 2 57 - 3 - Peak 2369 from c13no.peaks (3.79, 0.60, 25.69 ppm; 4.11 A): 4 out of 22 assignments used, quality = 0.95: HA ARG 66 + QD2 LEU 65 OK 65 99 - 65 - 6.3=28, 3.0/947=11, 5.4/168=8, 5.8/937=6...(15) HA ARG 66 + QD2 LEU 365 OK 63 99 - 63 - 3.0/947=9, 5.4/168=7, 2445/4.9=7, 2431/2.1=6...(24) HA LEU 62 + QD2 LEU 365 OK 41 95 - 44 - 4.6/1597=6, 4.0/2374=5, 2293/4.7=4, ~887=4...(18) HA LEU 62 + QD2 LEU 65 OK 39 95 - 42 - 4.6/1597=6, 4.0/2374=5, 2293/4.9=3, ~887=3...(18) HA2 GLY 94 - QD2 LEU 365 OK 29 99 - 29 - 4.4/1711=7, 8.6/2409=3, 8.2/3229=2, 2368/2.1=2...(12) HA2 GLY 94 - QD2 LEU 65 OK 28 99 - 28 - 4.4/1711=7, 8.6/2409=3, 8.2/3229=2, 2368/2.1=2...(12) HD3 PRO 112 - QD2 LEU 365 OK 27 96 - 28 - ~3776=3, ~3787=3, 3754/3.1=3, ~3790=3...(11) HD3 PRO 112 - QD2 LEU 65 OK 26 96 - 27 - ~3776=3, ~3787=3, ~3790=2, 3754/3.1=2...(11) HA GLU 113 - QD2 LEU 365 OK 17 100 - 17 - 3825/4.9=2, 2368/2.1=2, ~1273=2, 2355/3.1=1...(6) HA GLU 113 - QD2 LEU 65 OK 17 100 - 17 - 2368/2.1=2, 3825/5.0=2, ~1273=2, 2355/3.1=1 HA LYS 80 - QD2 LEU 365 OK 14 100 - 14 - 2861/2.1=3, 282/6.3=1, ~2860=1, ~2849=1 HA LYS 80 - QD2 LEU 65 OK 14 100 - 14 - 2861/2.1=2, 282/5.8=1, ~2860=1, ~2849=1 HD2 PRO 97 - QD2 LEU 365 poor 9 73 - 13 - 5.9/1711=5, 4.8/2402=3, 1.8/2359=1 HD2 PRO 97 - QD2 LEU 65 poor 9 73 - 12 - 5.9/1711=4, 4.8/2402=3, 1.8/2359=1 HD3 PRO 58 - QD2 LEU 365 poor 8 81 - 10 - 2156/2.1=1, ~2145=1 HD3 PRO 58 - QD2 LEU 65 poor 8 81 - 10 - 2156/2.1=1, ~2145=1 HA VAL 104 - QD2 LEU 365 lone 6 100 - 6 - HA VAL 104 - QD2 LEU 65 lone 6 100 - 5 - HA3 GLY 110 - QD2 LEU 365 lone 1 71 - 2 - HA3 GLY 110 - QD2 LEU 65 lone 1 71 - 1 - HD2 PRO 126 - QD2 LEU 365 lone 1 63 - 1 - HD2 PRO 126 - QD2 LEU 65 lone 1 63 - 1 - Peak 2370 from c13no.peaks (2.61, 0.60, 25.69 ppm; 3.85 A): 6 out of 10 assignments used, quality = 0.94: HB3 PHE 50 + QD2 LEU 365 OK 56 100 - 57 - 2.5/281=12, 2011=9, 1.8/2014=8, ~284=7...(14) HB3 PHE 50 + QD2 LEU 65 OK 56 100 - 56 - 2.5/281=12, 2011=9, 1.8/2014=8, ~284=7...(14) HD3 ARG 44 + QD2 LEU 365 OK 37 100 - 37 - 2.9/2408=5, 1.8/1816=4, 3.9/2374=4, 1800=3...(14) HD3 ARG 44 + QD2 LEU 65 OK 36 100 - 36 - 2.9/2408=5, 1.8/1816=4, 3.9/2374=4, 1800=3...(14) HB2 CYS 69 + QD2 LEU 365 OK 13 96 - 14 - 2563/2.1=2, ~2560=2, ~2556=1, 2547/303=1 HB2 CYS 69 + QD2 LEU 65 OK 12 96 - 13 - 2563/2.1=2, ~2560=1, ~2556=1, 2547/303=1 HG2 MET 83 - QD2 LEU 365 lone 7 87 - 8 - 2961/2.1=1 HG2 MET 83 - QD2 LEU 65 lone 7 87 - 7 - 2961/2.1=1 HB3 ASP 37 - QD2 LEU 365 lone 1 68 - 1 - HB3 ASP 37 - QD2 LEU 65 lone 1 68 - 1 - Peak 2371 from c13no.peaks (1.33, 0.60, 25.69 ppm; 3.52 A): 3 out of 10 assignments used, quality = 0.95: HB3 LEU 65 + QD2 LEU 65 OK 78 78 - 100 - 3.1=100 HB3 LEU 65 + QD2 LEU 365 OK 64 78 - 82 - 3.0/168=10, 180=9, 1.8/174=9, 3.0/786=7...(40) HB3 LEU 89 + QD2 LEU 365 OK 35 99 - 36 - 2.9/793=3, 6.3/3140=3, 3169/2.1=3, 3.1/2373=2...(16) HB3 LEU 89 - QD2 LEU 65 OK 35 99 - 35 - 2.9/793=3, 6.3/3140=3, 3169/2.1=3, 3.1/2373=2...(15) HB3 LEU 62 - QD2 LEU 365 OK 26 95 - 28 - 3.1/2374=5, 5.8/1597=3, ~2361=3, ~2261=3...(12) HB3 LEU 62 - QD2 LEU 65 OK 25 95 - 27 - 3.1/2374=4, 5.8/1597=3, ~2261=3, ~2361=3...(12) HB3 LEU 86 - QD2 LEU 365 OK 13 97 - 13 - 8.5/3140=1, 2376/2.1=1 HB3 LEU 86 - QD2 LEU 65 OK 13 97 - 13 - 8.5/3140=1, 2376/2.1=1 ?HB3 LEU 73 - QD2 LEU 365 lone 2 85 - 2 - ?HB3 LEU 73 - QD2 LEU 65 lone 2 85 - 2 - Peak 2372 from c13no.peaks (0.99, 0.60, 25.69 ppm; 3.32 A): 2 out of 10 assignments used, quality = 0.99: HG LEU 65 + QD2 LEU 65 OK 96 96 - 100 - 2.1=100 HG LEU 65 + QD2 LEU 365 OK 70 96 - 73 - 786=9, 2.1/2373=8, 2362/2.1=8, 3.0/180=7...(29) QD2 LEU 87 - QD2 LEU 365 OK 19 97 - 19 - 6.2/3140=2, 2.1/2373=2, 2362/2.1=2, ~2363=1 QD2 LEU 68 - QD2 LEU 365 OK 19 81 - 23 - 2505/3.1=4, 2362/2.1=2, 178/3.1=2, 2535/4.7=2...(6) QD2 LEU 87 - QD2 LEU 65 OK 18 97 - 19 - 6.2/3140=2, 2.1/2373=2, 2362/2.1=2, ~2363=1 ?HB3 LEU 73 - QD2 LEU 365 OK 18 100 - 18 - 1933/2.1=4, 2328/6.7=2, 935/4.7=2, 178/3.1=2...(7) QD2 LEU 68 - QD2 LEU 65 OK 17 81 - 22 - 2505/3.1=4, 2362/2.1=2, 178/3.1=2, 2535/4.9=2...(7) ?HB3 LEU 73 - QD2 LEU 65 OK 17 100 - 17 - 1933/2.1=4, 935/4.9=2, 178/3.1=2, 2328/7.1=1...(7) QG2 VAL 119 - QD2 LEU 365 OK 11 99 - 11 - 1759/4.0=2, 3955/3.1=1, 2362/2.1=1 QG2 VAL 119 - QD2 LEU 65 OK 11 99 - 11 - 1759/3.7=2, 3955/3.1=1, 2362/2.1=1 Peak 2373 from c13no.peaks (0.75, 0.60, 25.69 ppm; 2.67 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 65 + QD2 LEU 65 OK 100 100 - 100 - 2.1=100 QD1 LEU 65 + QD2 LEU 365 OK 58 100 - 58 - 2362/2.1=5, 2.1/2372=5, 3.7/168=4, 3.1/180=4...(30) QD2 LEU 89 - QD2 LEU 365 OK 18 96 - 19 - 3.1/2371=2, 2363/2.1=1, 6.4/3140=1, 4.0/793=1...(6) QD2 LEU 89 - QD2 LEU 65 OK 18 96 - 18 - 3.1/2371=2, 6.4/3140=1, 2363/2.1=1, 4.0/793=1...(6) QD1 LEU 87 - QD2 LEU 365 OK 15 97 - 15 - 6.2/3140=1, 2.1/2372=1, 2363/2.1=1 QD1 LEU 87 - QD2 LEU 65 OK 15 97 - 15 - 6.2/3140=1, 2.1/2372=1, 2363/2.1=1 ?HB3 LEU 73 - QD2 LEU 365 OK 12 96 - 13 - 2363/2.1=1, 179/3.1=1 ?HB3 LEU 73 - QD2 LEU 65 OK 12 96 - 12 - 2363/2.1=1 QD1 LEU 84 - QD2 LEU 365 lone 8 97 - 9 - 3027/4.9=1 QD1 LEU 84 - QD2 LEU 65 lone 8 97 - 8 - 3027/5.0=1 QD2 LEU 45 - QD2 LEU 365 lone 5 83 - 6 - 8.1/303=1 QD2 LEU 45 - QD2 LEU 65 lone 5 83 - 6 - 8.1/303=1 Peak 2374 from c13no.peaks (0.29, 0.60, 25.69 ppm; 3.81 A): 6 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + QD2 LEU 365 OK 47 100 - 47 - 2261/2.1=7, 2315/4.7=5, 2375/2.1=4, 6.0/1597=4...(15) QD2 LEU 62 + QD2 LEU 65 OK 45 100 - 45 - 2261/2.1=7, 2315/4.9=5, 2375/2.1=4, 6.0/1597=4...(16) QD1 LEU 73 + QD2 LEU 365 OK 39 99 - 39 - 2361/2.1=6, 2375/2.1=5, 2366/3.1=3, 2367/3.1=3...(14) HB3 ARG 44 + QD2 LEU 365 OK 38 99 - 39 - 2361/2.1=5, 3.9/2370=4, 2375/2.1=3, 2.9/1822=3...(14) QD1 LEU 73 + QD2 LEU 65 OK 38 99 - 38 - 2361/2.1=6, 2375/2.1=5, 2366/3.1=3, 2367/3.1=3...(14) HB3 ARG 44 + QD2 LEU 65 OK 37 99 - 38 - 2361/2.1=4, 3.9/2370=4, 2375/2.1=3, 2.9/1822=3...(14) ?HB3 LEU 73 - QD2 LEU 365 lone 1 40 - 1 - ?HB3 LEU 73 - QD2 LEU 65 lone 1 40 - 1 - Peak 2375 from c13no.peaks (0.28, 0.98, 27.31 ppm; 4.50 A): 5 out of 8 assignments used, quality = 0.96: QD1 LEU 73 + HG LEU 365 OK 53 100 - 53 - 2374/2.1=6, 2361/2.1=6, 2367/3.0=5, 1919=5...(18) QD1 LEU 73 + HG LEU 65 OK 52 100 - 52 - 2374/2.1=6, 2361/2.1=6, 1919=5, 2367/3.0=5...(18) QD2 LEU 62 + HG LEU 365 OK 48 98 - 49 - 2261/2.1=9, 2374/2.1=8, 2315/5.3=7, 2367/3.0=5...(14) QD2 LEU 62 + HG LEU 65 OK 46 98 - 47 - 2261/2.1=9, 2374/2.1=7, 2315/5.2=6, 2367/3.0=5...(13) HB3 ARG 44 + HG LEU 365 OK 38 87 - 44 - 2374/2.1=6, 2.9/786=5, 2361/2.1=4, 2366/3.0=4...(15) HB3 ARG 44 - HG LEU 65 OK 37 87 - 43 - 2374/2.1=6, 2.9/786=5, 2361/2.1=4, 2366/3.0=4...(15) ?HB3 LEU 73 - HG LEU 365 lone 0 39 - 1 - ?HB3 LEU 73 - HG LEU 65 lone 0 39 - 1 - Peak 2376 from c13no.peaks (1.34, 0.98, 27.31 ppm; 4.55 A): 4 out of 10 assignments used, quality = 1.00: HB3 LEU 65 + HG LEU 65 OK 100 100 - 100 - 3.0=100 HB3 LEU 65 + HG LEU 365 OK 95 100 - 95 - 180/2.1=14, 178=11, 3.1/786=11, 2357/2.1=11...(43) HB3 LEU 89 + HG LEU 365 OK 46 97 - 48 - 2357/2.1=4, 2371/2.1=4, 171/3.0=4, 2.9/785=4...(24) HB3 LEU 89 + HG LEU 65 OK 45 97 - 47 - 2357/2.1=4, 2371/2.1=4, 171/3.0=4, 2.9/785=3...(24) HB3 LEU 86 - HG LEU 365 OK 23 99 - 23 - 2357/2.1=2, 171/3.0=2, 2371/2.1=2, 165/3.7=1...(9) HB3 LEU 86 - HG LEU 65 OK 23 99 - 23 - 2357/2.1=2, 171/3.0=2, 2371/2.1=2, 3.2/1097=2...(9) HB3 LEU 93 - HG LEU 365 OK 21 71 - 30 - 2357/2.1=3, 171/3.0=3, ~2358=3, 4.0/2392=3...(14) HB3 LEU 93 - HG LEU 65 OK 21 71 - 30 - 2357/2.1=3, 171/3.0=3, ~2358=3, 4.0/2392=3...(14) ?HB3 LEU 73 - HG LEU 365 lone 3 83 - 3 - ?HB3 LEU 73 - HG LEU 65 lone 3 83 - 3 - Peak 2377 from c13no.peaks (1.95, 0.98, 27.31 ppm; 4.72 A): 2 out of 24 assignments used, quality = 1.00: HB2 LEU 65 + HG LEU 65 OK 100 100 - 100 - 3.0=100 HB2 LEU 65 + HG LEU 365 OK 95 100 - 96 - 174/2.1=14, 3.1/786=12, 172=11, 176/3.0=11...(42) HB2 LEU 93 - HG LEU 365 OK 25 81 - 32 - 2358/2.1=4, 176/3.0=3, 4.0/2392=3, ~2357=3...(16) HB2 LEU 93 - HG LEU 65 OK 25 81 - 31 - 2358/2.1=4, 176/3.0=3, 4.0/2392=3, ~2357=3...(14) QB ARG 46 - HG LEU 365 OK 15 65 - 23 - 5.9/305=4, ~671=2, 3.3/668=2, 7.6/2391=2...(12) QB ARG 46 - HG LEU 65 OK 15 65 - 23 - 5.9/305=4, ~671=2, 3.3/668=2, 7.6/2391=2...(11) HG LEU 118 - HG LEU 365 OK 12 89 - 13 - ~2365=2, ~2364=2, 176/3.0=1, 164/3.7=1 QB ARG 70 - HG LEU 365 OK 12 65 - 18 - 2573/2.1=2, ~2572=2, ~2570=2, ~2574=2...(7) HG LEU 118 - HG LEU 65 OK 11 89 - 13 - ~2365=2, ~2364=2, 176/3.0=1, 164/4.3=1 QB ARG 70 - HG LEU 65 OK 11 65 - 17 - 2573/2.1=2, ~2572=2, 4.0/278=2, ~2574=2...(7) HB3 GLU 81 - HG LEU 365 lone 7 96 - 7 - ~3028=2 HB3 GLU 81 - HG LEU 65 lone 7 96 - 7 - ~3028=2 HG LEU 122 - HG LEU 65 lone 5 89 - 5 - HG LEU 122 - HG LEU 365 lone 5 89 - 5 - HB VAL 104 - HG LEU 365 lone 4 93 - 4 - HB3 GLN 101 - HG LEU 365 lone 4 100 - 4 - HB VAL 104 - HG LEU 65 lone 4 93 - 4 - HB3 GLN 101 - HG LEU 65 lone 4 100 - 4 - HB2 GLU 53 - HG LEU 365 lone 2 78 - 3 - HB2 GLU 53 - HG LEU 65 lone 2 78 - 3 - QB ARG 123 - HG LEU 365 lone 2 78 - 2 - QB ARG 123 - HG LEU 65 lone 2 78 - 2 - HB3 GLU 125 - HG LEU 365 lone 1 90 - 1 - HB3 GLU 125 - HG LEU 65 lone 1 90 - 1 - Peak 2378 from c13no.peaks (1.04, 3.92, 58.51 ppm; 3.78 A): 4 out of 4 assignments used, quality = 0.70: QD1 LEU 68 + HA LEU 365 OK 34 97 - 35 - 2485=11, 2.1/166=4, ~2505=3, ~2535=3...(12) QD1 LEU 68 + HA LEU 65 OK 32 97 - 33 - 2485=11, 2.1/166=3, ~2505=3, ~2535=3...(15) ?HB3 LEU 73 + HA LEU 365 OK 18 100 - 19 - 2328/5.7=5, 2327/6.4=5, 929/8.2=3, 920/8.2=3...(6) ?HB3 LEU 73 + HA LEU 65 OK 18 100 - 18 - 2328/6.0=5, 2327/6.8=4, 929/7.8=3, 920/7.8=3 Peak 2379 from c13no.peaks (4.43, 0.60, 25.69 ppm; 4.58 A): 2 out of 12 assignments used, quality = 0.62: HA PHE 47 + QD2 LEU 65 OK 38 100 - 38 - 3.7/2404=16, 5.6/319=8, 3.0/2359=6, 7.2/291=4...(7) HA PHE 47 + QD2 LEU 365 OK 38 100 - 38 - 3.7/2404=16, 5.6/319=8, 3.0/2359=6, 7.2/291=4...(7) HA VAL 77 - QD2 LEU 365 lone 5 100 - 5 - 2771/281=1, 2771/281=1 HA VAL 77 - QD2 LEU 65 lone 5 100 - 5 - 2771/281=1, 2771/281=1 HA SER 79 - QD2 LEU 365 lone 3 90 - 3 - HA SER 79 - QD2 LEU 65 lone 3 90 - 3 - HB2 SER 79 - QD2 LEU 365 lone 2 90 - 3 - HB2 SER 79 - QD2 LEU 65 lone 2 90 - 3 - HA2 GLY 57 - QD2 LEU 65 lone 2 99 - 2 - HA PRO 126 - QD2 LEU 365 lone 2 99 - 2 - HA PRO 126 - QD2 LEU 65 lone 2 99 - 2 - HA2 GLY 57 - QD2 LEU 365 lone 2 99 - 2 - Peak 2380 from c13no.peaks (3.79, 0.98, 27.31 ppm; 5.26 A): 4 out of 22 assignments used, quality = 0.99: HA ARG 66 + HG LEU 65 OK 79 99 - 79 - 7.0=42, ~947=11, 5.8/2393=8, ~943=8...(16) HA ARG 66 + HG LEU 365 OK 76 99 - 76 - ~947=10, 2445/5.3=10, 5.8/2393=8, 2431/2.1=7...(25) HA LEU 62 + HG LEU 365 OK 50 95 - 53 - 4.0/2375=6, ~887=6, 2293/5.3=6, 2369/2.1=5...(19) HA LEU 62 + HG LEU 65 OK 48 95 - 51 - 4.0/2375=6, ~887=6, 2293/5.2=5, 2369/2.1=4...(17) HD3 PRO 112 - HG LEU 365 OK 37 96 - 39 - ~3776=5, ~3787=5, 3754/3.0=4, ~3790=4...(12) HD3 PRO 112 - HG LEU 65 OK 36 96 - 38 - ~3776=5, ~3787=4, 3754/3.0=4, ~3790=4...(12) HA2 GLY 94 - HG LEU 365 OK 25 99 - 25 - 2369/2.1=3, 2368/2.1=3, 5.9/2392=2, 2356/3.0=2...(12) HA2 GLY 94 - HG LEU 65 OK 24 99 - 24 - 2369/2.1=3, 2368/2.1=3, 5.9/2392=2, 2356/3.0=2...(11) HA GLU 113 - HG LEU 365 OK 24 100 - 24 - 3825/5.3=3, ~1273=3, 2368/2.1=3, 2355/3.0=2...(7) HA GLU 113 - HG LEU 65 OK 23 100 - 23 - ~1273=3, 3825/5.6=3, 2368/2.1=3, 2355/3.0=2...(7) HA LYS 80 - HG LEU 365 OK 19 100 - 19 - 2861/2.1=4, ~2860=2, 282/6.9=2, ~2849=2...(8) HA LYS 80 - HG LEU 65 OK 18 100 - 18 - 2861/2.1=3, ~2860=2, 282/6.9=2, ~2849=2...(8) HD3 PRO 58 - HG LEU 365 OK 14 81 - 18 - 1.8/2145=2, 2156=2, 3.0/2131=2, 3.0/2140=2 HD3 PRO 58 - HG LEU 65 OK 14 81 - 18 - 1.8/2145=2, 2156=2, 3.0/2131=2, 3.0/2140=2 HA VAL 104 - HG LEU 365 lone 8 100 - 7 - HA VAL 104 - HG LEU 65 lone 7 100 - 7 - HD2 PRO 97 - HG LEU 365 lone 6 73 - 8 - 2369/2.1=1, ~2359=1 HD2 PRO 97 - HG LEU 65 lone 6 73 - 8 - HA3 GLY 110 - HG LEU 365 lone 2 71 - 2 - HA3 GLY 110 - HG LEU 65 lone 2 71 - 2 - HD2 PRO 126 - HG LEU 365 lone 1 63 - 2 - HD2 PRO 126 - HG LEU 65 lone 1 63 - 2 - Peak 2381 from c13no.peaks (7.37, 1.35, 44.11 ppm; 4.82 A): 4 out of 14 assignments used, quality = 1.00: QE PHE 47 + HB3 LEU 365 OK 82 100 - 82 - 319/3.1=15, ~2404=12, ~2398=11, 2.2/302=11...(22) QE PHE 47 + HB3 LEU 65 OK 81 100 - 82 - 319/3.1=15, ~2404=12, ~2398=11, ~2386=11...(22) H GLU 67 + HB3 LEU 65 OK 68 93 - 73 - 6.9=34, 210/4.6=16, 952/5.8=8, 2383/1.8=6...(18) H GLU 67 + HB3 LEU 365 OK 66 93 - 71 - 210/4.2=16, 954=12, 4.6/943=8, 2383/1.8=6...(26) HZ2 TRP 72 - HB3 LEU 365 OK 41 98 - 42 - 191=6, 192/3.0=4, 2405/3.1=4, 2397/3.1=4...(16) HZ2 TRP 72 - HB3 LEU 65 OK 38 98 - 39 - 191=6, 192/3.0=4, 2405/3.1=3, 2397/3.1=3...(15) HH2 TRP 72 - HB3 LEU 365 OK 28 73 - 38 - 2.5/191=5, 205/3.1=3, 2383/1.8=3, 201/7.3=3...(16) HH2 TRP 72 - HB3 LEU 65 OK 26 73 - 36 - 2.5/191=5, 205/3.1=3, 2383/1.8=3, 204/3.0=2...(16) H TRP 72 - HB3 LEU 365 poor 10 63 - 15 - 7.3/2367=2, 2397/3.1=2, 2391/3.0=1, 2338/7.3=1...(7) H ILE 100 - HB3 LEU 365 lone 10 96 - 10 - 4.0/2364=1, 2397/3.1=1 H ILE 100 - HB3 LEU 65 lone 9 96 - 9 - 2397/3.1=1, 4.0/2364=1 H TRP 72 - HB3 LEU 65 poor 9 63 - 14 - 7.3/2367=2, 2397/3.1=1, 2391/3.0=1, 7.5/255=1 H ARG 103 - HB3 LEU 365 lone 6 89 - 6 - H ARG 103 - HB3 LEU 65 lone 5 89 - 6 - Peak 2382 from c13no.peaks (8.64, 1.35, 44.11 ppm; 3.92 A): 2 out of 4 assignments used, quality = 0.98: H LEU 65 + HB3 LEU 65 OK 92 95 - 98 - 4.0=94, 930/1.8=15, 937/3.1=10, 2400/3.1=10...(19) H LEU 65 + HB3 LEU 365 OK 76 95 - 81 - 933=14, 930/1.8=13, 937/3.1=10, 2400/3.1=9...(31) HE ARG 44 - HB3 LEU 365 OK 36 98 - 37 - 2384/1.8=6, 2408/3.1=5, 2393/3.0=5, 2400/3.1=5...(15) HE ARG 44 - HB3 LEU 65 OK 34 98 - 35 - 2384/1.8=5, 2408/3.1=5, 2393/3.0=5, 2400/3.1=4...(12) Peak 2383 from c13no.peaks (7.38, 1.95, 44.11 ppm; 5.02 A): 4 out of 12 assignments used, quality = 1.00: QE PHE 47 + HB2 LEU 365 OK 79 96 - 82 - 319/3.1=15, ~2404=13, ~2398=12, ~2386=12...(22) H GLU 67 + HB2 LEU 65 OK 78 99 - 79 - 6.9=38, 210/4.6=18, 954/1.8=12, 952/5.8=9...(20) QE PHE 47 + HB2 LEU 65 OK 78 96 - 81 - 319/3.1=15, ~2404=13, ~2398=12, ~2386=12...(21) H GLU 67 + HB2 LEU 365 OK 71 99 - 72 - 210/4.2=18, 954/1.8=11, 957/3.1=6, 952/6.2=6...(25) HH2 TRP 72 - HB2 LEU 365 OK 35 89 - 40 - ~191=4, 205/3.1=4, 201/7.3=4, 204/3.0=3...(18) HZ2 TRP 72 - HB2 LEU 365 OK 35 90 - 39 - 191/1.8=5, 192/3.0=4, 2405/3.1=3, 2397/3.1=3...(15) HH2 TRP 72 - HB2 LEU 65 OK 33 89 - 37 - ~191=4, 205/3.1=4, 204/3.0=3, 201/8.0=3...(17) HZ2 TRP 72 - HB2 LEU 65 OK 33 90 - 36 - 191/1.8=5, 192/3.0=4, 2405/3.1=3, 2397/3.1=3...(13) H ILE 100 - HB2 LEU 365 lone 9 85 - 10 - H ILE 100 - HB2 LEU 65 lone 8 85 - 9 - H ARG 103 - HB2 LEU 365 lone 5 73 - 6 - H ARG 103 - HB2 LEU 65 lone 5 73 - 6 - Peak 2384 from c13no.peaks (8.64, 1.95, 44.11 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.98: H LEU 65 + HB2 LEU 65 OK 92 95 - 97 - 4.0=93, 2382/1.8=14, 937/3.1=10, 2400/3.1=10...(17) H LEU 65 + HB2 LEU 365 OK 74 95 - 79 - 930=15, 2382/1.8=12, 937/3.1=10, 2400/3.1=9...(30) HE ARG 44 - HB2 LEU 365 OK 36 98 - 37 - 2382/1.8=6, 2408/3.1=5, 2393/3.0=5, 2400/3.1=5...(14) HE ARG 44 - HB2 LEU 65 OK 34 98 - 35 - 2382/1.8=5, 2408/3.1=5, 2393/3.0=4, 2400/3.1=4...(12) Peak 2385 from c13no.peaks (6.94, 3.92, 58.51 ppm; 5.14 A): 4 out of 6 assignments used, quality = 0.65: QD PHE 92 + HA LEU 65 OK 28 81 - 35 - 2395/3.7=14, 2402/3.7=12, ~3236=2, 2402/793=2...(9) QD PHE 92 + HA LEU 365 OK 28 81 - 34 - 2395/4.0=13, 2402/4.0=12, 2402/168=2, ~3236=2...(9) H LEU 96 + HA LEU 365 OK 19 100 - 19 - 2402/4.0=5, 2395/4.0=5, 1182/6.4=3, 1185/5.4=2 H LEU 96 + HA LEU 65 OK 18 100 - 18 - 2402/3.7=5, 2395/3.7=5, 1182/6.8=3, 1185/5.5=2 HE22 GLN 59 - HA LEU 65 lone 5 71 - 8 - 2395/3.7=2, 2402/3.7=1 HE22 GLN 59 - HA LEU 365 lone 5 71 - 7 - 2395/4.0=1, 2402/4.0=1 Peak 2386 from c13no.peaks (7.25, 3.92, 58.51 ppm; 4.50 A): 2 out of 4 assignments used, quality = 0.86: QD PHE 47 + HA LEU 65 OK 63 98 - 64 - 2404/3.7=16, 2398/3.7=14, 302/3.0=9, 102=8...(18) QD PHE 47 + HA LEU 365 OK 63 98 - 64 - 2404/4.0=15, 2398/4.0=13, 302/3.0=9, 102=8...(18) HE21 GLN 105 - HA LEU 65 lone 4 100 - 4 - HE21 GLN 105 - HA LEU 365 lone 4 100 - 4 - Peak 2387 from c13no.peaks (7.37, 3.92, 58.51 ppm; 4.58 A): 4 out of 12 assignments used, quality = 0.97: QE PHE 47 + HA LEU 365 OK 60 100 - 60 - 2.2/2386=18, 319/4.0=12, 315/3.0=8, 318/4.0=7...(16) QE PHE 47 + HA LEU 65 OK 60 100 - 60 - 2.2/2386=18, 319/3.7=13, 315/3.0=8, 318/3.7=7...(15) H GLU 67 + HA LEU 65 OK 57 83 - 68 - 6.9=29, 210/3.6=16, 952/5.5=7, 954/3.0=7...(17) H GLU 67 + HA LEU 365 OK 52 83 - 63 - 210/3.6=15, 954/3.0=7, 4.6/212=5, 952/5.4=5...(25) HZ2 TRP 72 - HA LEU 365 OK 32 100 - 32 - 191/3.0=5, 188/6.4=4, 189/5.7=3, 192/3.7=3...(13) HZ2 TRP 72 - HA LEU 65 OK 30 100 - 30 - 191/3.0=5, 188/6.8=3, 189/6.0=3, 2405/3.7=3...(14) H TRP 72 - HA LEU 365 poor 10 78 - 13 - 7.3/2378=2, 2338/6.4=2, 2342/5.7=2, 2397/4.0=1 H TRP 72 - HA LEU 65 poor 9 78 - 12 - 7.3/2378=2, 2338/6.8=2, 2342/6.0=2, 2397/3.7=1 H ILE 100 - HA LEU 365 lone 7 99 - 7 - H ILE 100 - HA LEU 65 lone 7 99 - 7 - H ARG 103 - HA LEU 365 lone 5 97 - 5 - H ARG 103 - HA LEU 65 lone 4 97 - 4 - Peak 2388 from c13no.peaks (8.65, 3.92, 58.51 ppm; 3.84 A): 3 out of 6 assignments used, quality = 0.97: H LEU 65 + HA LEU 65 OK 76 76 - 100 - 3.0=100 H ARG 66 + HA LEU 65 OK 73 73 - 100 - 3.6=100 H LEU 65 + HA LEU 365 OK 53 76 - 70 - 206=10, 2382/3.0=8, 2384/3.0=8, 2400/4.0=7...(26) H ARG 66 - HA LEU 365 OK 41 73 - 56 - 212=6, 5.0/168=6, 943/3.0=5, 4.5/206=5...(23) HE ARG 44 - HA LEU 365 OK 25 85 - 29 - 2384/3.0=4, 2382/3.0=4, 2393/3.7=4, 2408/4.0=4...(10) HE ARG 44 - HA LEU 65 OK 23 85 - 27 - 2408/3.7=4, 2384/3.0=4, 2382/3.0=4, 2400/3.7=4...(10) Peak 2389 from c13no.peaks (8.14, 1.95, 44.11 ppm; 5.34 A): 6 out of 10 assignments used, quality = 1.00: H GLN 64 + HB2 LEU 65 OK 80 99 - 81 - 6.7=51, 4.6/930=14, 911/7.7=8, 2390/1.8=8...(15) H GLN 64 + HB2 LEU 365 OK 72 99 - 73 - 4.6/930=12, 181/4.0=11, 909/6.2=8, 208/4.2=7...(20) H LEU 93 + HB2 LEU 365 OK 58 100 - 58 - 764=10, 2399/3.1=7, 2390/1.8=6, 2407/3.1=5...(21) H LEU 93 + HB2 LEU 65 OK 56 100 - 56 - 764=9, 2399/3.1=7, 2390/1.8=6, 2407/3.1=5...(18) H LEU 62 + HB2 LEU 365 OK 49 90 - 54 - 887/3.1=8, 201/4.0=6, 4.4/2366=5, 2390/1.8=5...(19) H LEU 62 + HB2 LEU 65 OK 46 90 - 51 - 887/3.1=7, 201/4.0=5, 4.4/2366=5, 2390/1.8=5...(19) H LEU 45 - HB2 LEU 365 OK 25 71 - 36 - 5.0/174=4, 4.6/2366=4, 7.0/2384=3, 690/3.1=3...(11) H LEU 45 - HB2 LEU 65 OK 24 71 - 34 - 5.0/174=4, 4.6/2366=4, 7.0/2384=3, 690/3.1=3...(11) HE1 HIS 51 - HB2 LEU 365 lone 5 78 - 6 - HE1 HIS 51 - HB2 LEU 65 lone 5 78 - 6 - Peak 2390 from c13no.peaks (8.14, 1.35, 44.11 ppm; 5.31 A): 6 out of 10 assignments used, quality = 1.00: H GLN 64 + HB3 LEU 65 OK 80 99 - 81 - 6.7=50, 4.6/2382=13, 911/7.7=8, 2389/1.8=8...(17) H GLN 64 + HB3 LEU 365 OK 73 99 - 74 - 181/4.0=11, 4.6/2382=11, 909/6.2=8, 208/4.2=7...(23) H LEU 93 + HB3 LEU 365 OK 59 100 - 59 - 764/1.8=11, 2399/3.1=7, 2407/3.1=5, 765=5...(23) H LEU 93 + HB3 LEU 65 OK 57 100 - 57 - 764/1.8=11, 2399/3.1=7, 2407/3.1=5, 765=5...(20) H LEU 62 + HB3 LEU 365 OK 51 90 - 56 - 887/3.1=8, 201/4.0=6, 4.4/2367=5, 2389/1.8=5...(21) H LEU 62 + HB3 LEU 65 OK 49 90 - 54 - 887/3.1=7, 4.4/2367=5, 201/4.0=5, 2389/1.8=4...(21) H LEU 45 - HB3 LEU 365 OK 23 71 - 32 - 5.0/180=4, 4.6/2367=4, 7.0/2382=3, 690/3.1=3...(11) H LEU 45 - HB3 LEU 65 OK 22 71 - 30 - 5.0/180=4, 4.6/2367=4, 7.0/2382=3, 690/3.1=3...(10) HE1 HIS 51 - HB3 LEU 365 lone 5 78 - 6 - HE1 HIS 51 - HB3 LEU 65 lone 4 78 - 6 - Peak 2391 from c13no.peaks (7.37, 0.98, 27.31 ppm; 5.23 A): 5 out of 12 assignments used, quality = 1.00: QE PHE 47 + HG LEU 365 OK 84 100 - 84 - 319/2.1=18, ~2404=18, ~2398=16, ~303=15...(20) QE PHE 47 + HG LEU 65 OK 83 100 - 83 - 319/2.1=18, ~2404=18, ~2398=16, ~303=15...(20) H GLU 67 + HG LEU 65 OK 59 83 - 72 - 8.1=27, 210/5.6=13, 954/3.0=9, 957/2.1=7...(18) H GLU 67 + HG LEU 365 OK 58 83 - 70 - 210/5.3=12, 954/3.0=8, 957/2.1=7, 956=6...(26) HZ2 TRP 72 + HG LEU 365 OK 45 100 - 46 - 191/3.0=5, 2397/2.1=5, 2405/2.1=4, ~205=4...(17) HZ2 TRP 72 - HG LEU 65 OK 44 100 - 44 - 191/3.0=5, 2397/2.1=4, 2405/2.1=4, ~205=4...(16) H TRP 72 - HG LEU 365 OK 22 78 - 28 - 7.3/2375=3, 4.5/753=2, 7.3/1900=2, 6.3/2649=2...(12) H TRP 72 - HG LEU 65 OK 21 78 - 27 - 7.3/2375=3, 4.5/753=2, 7.3/1900=2, 6.3/2649=2...(11) H ILE 100 - HG LEU 365 OK 10 99 - 10 - 2397/2.1=1 H ILE 100 - HG LEU 65 lone 10 99 - 10 - 2397/2.1=1 H ARG 103 - HG LEU 365 lone 7 97 - 7 - H ARG 103 - HG LEU 65 lone 7 97 - 7 - Peak 2392 from c13no.peaks (8.14, 0.98, 27.31 ppm; 5.41 A): 6 out of 10 assignments used, quality = 0.99: H GLN 64 + HG LEU 65 OK 72 99 - 73 - 7.9=32, 4.6/2393=11, 2399/2.1=7, 2390/3.0=7...(17) H GLN 64 + HG LEU 365 OK 69 99 - 70 - 4.6/2393=11, 181/5.3=9, 2399/2.1=7, 6.9/786=7...(22) H LEU 62 + HG LEU 365 OK 49 90 - 55 - 887/2.1=9, 4.4/2375=6, 3.6/1599=6, 2407/2.1=5...(20) H LEU 93 + HG LEU 365 OK 49 100 - 49 - 764/3.0=11, 2399/2.1=8, 2407/2.1=6, 765/3.0=5...(15) H LEU 62 + HG LEU 65 OK 48 90 - 53 - 887/2.1=9, 4.4/2375=6, 3.6/1599=5, 2407/2.1=5...(20) H LEU 93 + HG LEU 65 OK 47 100 - 48 - 764/3.0=11, 2399/2.1=8, 2407/2.1=6, 765/3.0=5...(14) H LEU 45 - HG LEU 365 OK 26 71 - 36 - 5.0/786=5, 4.6/2375=4, 5.8/1633=3, 7.0/2393=3...(12) H LEU 45 - HG LEU 65 OK 25 71 - 36 - 5.0/786=5, 4.6/2375=4, 5.8/1633=4, 7.0/2393=3...(12) HE1 HIS 51 - HG LEU 365 lone 5 78 - 6 - HE1 HIS 51 - HG LEU 65 lone 5 78 - 6 - Peak 2393 from c13no.peaks (8.64, 0.98, 27.31 ppm; 4.18 A): 3 out of 4 assignments used, quality = 0.96: H LEU 65 + HG LEU 65 OK 74 89 - 83 - 5.2=52, 2400/2.1=13, 937/2.1=13, 2384/3.0=13...(18) H LEU 65 + HG LEU 365 OK 72 89 - 81 - 2400/2.1=13, 937/2.1=13, 935=11, 2382/3.0=10...(31) HE ARG 44 + HG LEU 365 OK 39 95 - 41 - 2408/2.1=7, 2400/2.1=6, 2384/3.0=5, 2382/3.0=5...(13) HE ARG 44 - HG LEU 65 OK 37 95 - 39 - 2408/2.1=6, 2400/2.1=6, 2384/3.0=5, 2382/3.0=5...(12) Peak 2394 from c13no.peaks (3.99, 0.75, 26.34 ppm; 3.38 A): 5 out of 24 assignments used, quality = 0.93: HA PHE 92 + QD1 LEU 365 OK 55 100 - 55 - 3230=10, 3.0/2401=10, 3229/2.1=8, 3.7/2395=7...(19) HA PHE 92 + QD1 LEU 65 OK 54 100 - 55 - 3230=10, 3.0/2401=10, 3229/2.1=7, 3.7/2395=7...(19) HA GLN 91 + QD1 LEU 365 OK 32 85 - 38 - 3.6/2401=9, ~1153=4, ~3217=4, 3219=3...(12) HA GLN 91 + QD1 LEU 65 OK 32 85 - 38 - 3.6/2401=9, ~1153=4, ~3217=4, 3219=3...(12) HA PRO 112 + QD1 LEU 365 OK 25 98 - 26 - 3744=6, 2.3/3793=3, 2.3/3795=3, 3.8/3776=3...(7) HA PRO 112 - QD1 LEU 65 OK 25 98 - 25 - 3744=6, 2.3/3795=3, 2.3/3793=3, 3.8/3776=2...(7) HA ARG 46 - QD1 LEU 365 OK 15 99 - 15 - 5.7/2398=4, 3.0/671=2, 2.5/2358=1 HA ARG 46 - QD1 LEU 65 OK 15 99 - 15 - 5.7/2398=4, 3.0/671=2, 2.5/2358=1 HA GLN 71 - QD1 LEU 365 OK 11 97 - 11 - 3.0/277=2 HD2 PRO 75 - QD1 LEU 365 OK 11 97 - 11 - 2683=2, 1.8/2680=2, 2.9/2697=1 HA GLN 71 - QD1 LEU 65 OK 11 97 - 11 - 3.0/277=2 HD2 PRO 75 - QD1 LEU 65 OK 11 97 - 11 - 2683=2, 1.8/2680=1, 2.9/2697=1 HB3 SER 111 - QD1 LEU 365 lone 8 100 - 8 - 6.0/3744=1 HB3 SER 111 - QD1 LEU 65 lone 7 100 - 7 - 6.0/3744=1 HA ILE 100 - QD1 LEU 365 lone 5 78 - 6 - 4.2/2724=2 HA ILE 100 - QD1 LEU 65 lone 5 78 - 6 - 4.2/2724=2 HB3 SER 79 - QD1 LEU 365 lone 3 99 - 3 - HB3 SER 79 - QD1 LEU 65 lone 3 99 - 3 - QA GLY 121 - QD1 LEU 65 lone 2 96 - 2 - QA GLY 121 - QD1 LEU 365 lone 2 96 - 2 - HA GLN 105 - QD1 LEU 365 lone 2 92 - 2 - HA GLN 105 - QD1 LEU 65 lone 2 92 - 2 - QA GLY 127 - QD1 LEU 365 lone 1 81 - 1 - QA GLY 127 - QD1 LEU 65 lone 1 81 - 1 - Peak 2395 from c13no.peaks (6.93, 0.75, 26.34 ppm; 3.57 A): 4 out of 6 assignments used, quality = 0.82: QD PHE 92 + QD1 LEU 365 OK 49 92 - 53 - 2402/2.1=9, 4.5/2401=8, 149=6, 2.2/164=6...(16) QD PHE 92 + QD1 LEU 65 OK 49 92 - 53 - 2402/2.1=9, 4.5/2401=8, 149=6, 2.2/164=5...(16) H LEU 96 + QD1 LEU 365 OK 17 100 - 17 - 3.6/1712=5, 2402/2.1=4, 2385/4.0=2 H LEU 96 + QD1 LEU 65 OK 17 100 - 17 - 3.6/1712=5, 2402/2.1=4, 2385/3.7=2 HE22 GLN 59 - QD1 LEU 65 lone 6 85 - 7 - HE22 GLN 59 - QD1 LEU 365 lone 6 85 - 7 - Peak 2396 from c13no.peaks (7.03, 0.75, 26.34 ppm; 3.76 A): 4 out of 6 assignments used, quality = 0.94: QD PHE 50 + QD1 LEU 365 OK 62 100 - 62 - 284=17, 281/2.1=13, 2.2/271=10, 283/2.1=8...(15) QD PHE 50 + QD1 LEU 65 OK 62 100 - 62 - 284=17, 281/2.1=13, 2.2/271=10, 283/2.1=8...(15) QE PHE 92 + QD1 LEU 365 OK 35 76 - 46 - 2.2/2395=12, ~2402=6, 164=6, 2403/2.1=5...(11) QE PHE 92 + QD1 LEU 65 OK 34 76 - 45 - 2.2/2395=12, ~2402=6, 164=6, 2403/2.1=5...(11) HD2 HIS 51 - QD1 LEU 65 lone 7 97 - 8 - 8.1/284=2, 2403/2.1=2 HD2 HIS 51 - QD1 LEU 365 lone 7 97 - 8 - 2403/2.1=2, 8.1/284=2 Peak 2397 from c13no.peaks (7.37, 0.75, 26.34 ppm; 4.04 A): 4 out of 12 assignments used, quality = 0.98: QE PHE 47 + QD1 LEU 365 OK 74 100 - 74 - 2.2/2398=16, 319/2.1=14, ~2404=11, 318=11...(17) QE PHE 47 + QD1 LEU 65 OK 74 100 - 74 - 2.2/2398=16, 319/2.1=14, ~2404=11, 318=11...(17) H GLU 67 + QD1 LEU 365 OK 47 83 - 57 - 210/4.9=8, 954/3.1=5, 2405/2.1=5, 4.6/946=4...(24) H GLU 67 + QD1 LEU 65 OK 46 83 - 56 - 7.4=16, 210/5.0=9, 954/3.1=5, 2405/2.1=5...(16) HZ2 TRP 72 - QD1 LEU 365 OK 35 100 - 35 - 191/3.1=4, 2405/2.1=4, 192/2.1=4, 2.5/205=3...(13) HZ2 TRP 72 - QD1 LEU 65 OK 33 100 - 33 - 191/3.1=4, 192/2.1=3, 2405/2.1=3, 2.5/205=3...(12) H TRP 72 - QD1 LEU 365 OK 15 78 - 19 - 4.6/277=2, 7.3/2361=1, 2391/2.1=1, 3.6/2394=1 H TRP 72 - QD1 LEU 65 OK 14 78 - 18 - 4.6/277=2, 7.3/2361=1, 2391/2.1=1 H ILE 100 - QD1 LEU 365 lone 10 99 - 10 - 4.9/2724=2 H ILE 100 - QD1 LEU 65 lone 10 99 - 10 - 4.9/2724=2 H ARG 103 - QD1 LEU 365 lone 6 97 - 6 - H ARG 103 - QD1 LEU 65 lone 5 97 - 5 - Peak 2398 from c13no.peaks (7.25, 0.75, 26.34 ppm; 4.18 A): 2 out of 4 assignments used, quality = 0.93: QD PHE 47 + QD1 LEU 65 OK 74 98 - 76 - 2404/2.1=20, 304=12, 2386/3.7=11, ~319=9...(23) QD PHE 47 + QD1 LEU 365 OK 74 98 - 76 - 2404/2.1=20, 304=12, 2386/4.0=11, ~319=9...(24) HE21 GLN 105 - QD1 LEU 65 lone 5 100 - 5 - 2404/2.1=1 HE21 GLN 105 - QD1 LEU 365 lone 5 100 - 5 - 2404/2.1=1 Peak 2399 from c13no.peaks (8.14, 0.75, 26.34 ppm; 4.30 A): 6 out of 10 assignments used, quality = 0.99: H LEU 93 + QD1 LEU 365 OK 66 100 - 66 - 4.7/2401=11, 764/3.1=9, 4.5/2395=9, 3.6/3230=8...(27) H LEU 93 + QD1 LEU 65 OK 65 100 - 65 - 4.7/2401=11, 764/3.1=9, 4.5/2395=9, 3.6/3230=7...(26) H GLN 64 + QD1 LEU 65 OK 62 99 - 62 - 6.9=24, 4.6/2400=8, 911/7.6=5, 2392/2.1=4...(20) H GLN 64 + QD1 LEU 365 OK 58 99 - 59 - 4.6/2400=8, 181/4.7=7, 208/4.9=4, 2392/2.1=4...(25) H LEU 62 + QD1 LEU 365 OK 48 90 - 54 - 887=7, 3.6/1598=6, 4.4/2361=5, 201/4.7=3...(21) H LEU 62 + QD1 LEU 65 OK 47 90 - 53 - 887=7, 3.6/1598=6, 4.4/2361=5, 885/3.1=3...(21) H LEU 45 - QD1 LEU 365 OK 18 71 - 26 - 4.6/2361=3, 690=3, 4.6/671=2, 2407/2.1=2...(10) H LEU 45 - QD1 LEU 65 OK 18 71 - 25 - 4.6/2361=3, 690=3, 4.6/671=2, 2407/2.1=2...(9) HE1 HIS 51 - QD1 LEU 365 lone 5 78 - 7 - HE1 HIS 51 - QD1 LEU 65 lone 5 78 - 7 - Peak 2400 from c13no.peaks (8.64, 0.75, 26.34 ppm; 3.93 A): 3 out of 4 assignments used, quality = 0.95: H LEU 65 + QD1 LEU 65 OK 74 89 - 83 - 4.9=53, 937/2.1=12, 2384/3.1=11, 2382/3.1=11...(20) H LEU 65 + QD1 LEU 365 OK 71 89 - 80 - 936=12, 937/2.1=12, 2393/2.1=10, 930/3.1=9...(33) HE ARG 44 + QD1 LEU 365 OK 35 95 - 37 - 2408/2.1=6, 2393/2.1=6, 2384/3.1=4, 2382/3.1=4...(11) HE ARG 44 - QD1 LEU 65 OK 34 95 - 35 - 2408/2.1=6, 2393/2.1=5, 2384/3.1=4, 2382/3.1=4...(10) Peak 2401 from c13no.peaks (9.16, 0.75, 26.34 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.88: H PHE 92 + QD1 LEU 365 OK 65 99 - 66 - 2409/2.1=12, 1170=9, 4.5/2395=8, 3.0/3230=8...(21) H PHE 92 + QD1 LEU 65 OK 65 99 - 65 - 2409/2.1=12, 1170=9, 4.5/2395=8, 3.0/3230=8...(21) Peak 2402 from c13no.peaks (6.93, 0.60, 25.69 ppm; 4.14 A): 4 out of 6 assignments used, quality = 0.90: QD PHE 92 + QD2 LEU 365 OK 58 92 - 63 - 2395/2.1=14, 3.7/3229=9, 4.5/2409=8, 2.2/2403=6...(19) QD PHE 92 + QD2 LEU 65 OK 57 92 - 62 - 2395/2.1=14, 3.7/3229=8, 4.5/2409=8, 2.2/2403=6...(18) H LEU 96 + QD2 LEU 365 OK 25 100 - 25 - 3.6/1711=9, 2395/2.1=5, 2385/4.0=3, 1182/7.6=1 H LEU 96 + QD2 LEU 65 OK 24 100 - 24 - 3.6/1711=8, 2395/2.1=5, 2385/3.7=3, 1182/8.1=1...(6) HE22 GLN 59 - QD2 LEU 365 lone 6 85 - 7 - 2395/2.1=2 HE22 GLN 59 - QD2 LEU 65 lone 6 85 - 7 - 2395/2.1=2, 2385/3.7=1 Peak 2403 from c13no.peaks (7.03, 0.60, 25.69 ppm; 3.84 A): 4 out of 6 assignments used, quality = 0.95: QD PHE 50 + QD2 LEU 365 OK 67 100 - 67 - 281=16, 284/2.1=13, 2.2/272=10, 283/2.1=8...(19) QD PHE 50 + QD2 LEU 65 OK 66 100 - 66 - 281=16, 284/2.1=13, 2.2/272=10, 283/2.1=8...(19) QE PHE 92 + QD2 LEU 365 OK 33 76 - 44 - 2.2/2402=10, ~2395=8, 2396/2.1=6, 5.6/3229=4...(12) QE PHE 92 + QD2 LEU 65 OK 33 76 - 43 - 2.2/2402=10, ~2395=8, 2396/2.1=6, 5.6/3229=4...(12) HD2 HIS 51 - QD2 LEU 365 OK 11 97 - 12 - 8.1/281=2, 7.7/2035=1, 5.8/2406=1, 8.5/779=1 HD2 HIS 51 - QD2 LEU 65 OK 11 97 - 12 - 8.1/281=2, 7.7/2035=1, 5.8/2406=1, 2396/2.1=1 Peak 2404 from c13no.peaks (7.25, 0.60, 25.69 ppm; 3.68 A): 2 out of 4 assignments used, quality = 0.91: QD PHE 47 + QD2 LEU 365 OK 71 98 - 72 - 303=19, 2398/2.1=13, 2.2/319=12, 2386/4.0=8...(23) QD PHE 47 + QD2 LEU 65 OK 70 98 - 72 - 303=19, 2398/2.1=13, 2.2/319=12, 2386/3.7=9...(22) HE21 GLN 105 - QD2 LEU 365 lone 4 100 - 4 - HE21 GLN 105 - QD2 LEU 65 lone 4 100 - 4 - Peak 2405 from c13no.peaks (7.37, 0.60, 25.69 ppm; 3.75 A): 4 out of 12 assignments used, quality = 0.97: QE PHE 47 + QD2 LEU 365 OK 71 100 - 72 - 319=18, 2.2/2404=16, 2.2/291=10, ~2398=9...(19) QE PHE 47 + QD2 LEU 65 OK 71 100 - 71 - 319=18, 2.2/2404=16, 2.2/291=10, ~2398=9...(19) H GLU 67 + QD2 LEU 65 OK 40 83 - 48 - 7.4=13, 210/5.0=7, 954/3.1=4, 2397/2.1=4...(15) H GLU 67 + QD2 LEU 365 OK 39 83 - 47 - 210/4.9=7, 4.6/947=5, 954/3.1=4, 2397/2.1=4...(20) HZ2 TRP 72 - QD2 LEU 365 OK 28 100 - 28 - 191/3.1=3, 192/2.1=3, 2397/2.1=3, ~205=2...(9) HZ2 TRP 72 - QD2 LEU 65 OK 27 100 - 27 - 191/3.1=3, 192/2.1=3, 2397/2.1=3, ~205=2...(9) H TRP 72 - QD2 LEU 365 lone 7 78 - 9 - 2397/2.1=1, 7.3/2374=1 H TRP 72 - QD2 LEU 65 lone 7 78 - 9 - 2397/2.1=1, 7.3/2374=1 H ILE 100 - QD2 LEU 365 lone 6 99 - 6 - H ILE 100 - QD2 LEU 65 lone 6 99 - 6 - H ARG 103 - QD2 LEU 365 lone 4 97 - 4 - H ARG 103 - QD2 LEU 65 lone 4 97 - 4 - Peak 2406 from c13no.peaks (7.74, 0.60, 25.69 ppm; 5.39 A): 6 out of 10 assignments used, quality = 0.99: H GLU 90 + QD2 LEU 365 OK 66 99 - 66 - 4.6/1153=11, 1147/2.1=9, 7.5/2409=8, 6.1/3217=7...(22) H GLU 90 + QD2 LEU 65 OK 64 99 - 65 - 4.6/1153=11, 1147/2.1=9, 7.5/2409=8, 6.1/3217=7...(21) H ALA 63 + QD2 LEU 365 OK 55 95 - 58 - 6.0/1597=8, 202/4.7=8, 906/2.1=7, 4.8/2374=7...(18) H ALA 63 + QD2 LEU 65 OK 53 95 - 56 - 900/7.6=10, 6.0/1597=8, 202/4.9=8, 180/6.9=7...(16) H HIS 51 + QD2 LEU 365 OK 49 90 - 55 - 4.4/281=13, 4.6/2014=9, 4.6/779=9, 4.6/2370=9...(16) H HIS 51 + QD2 LEU 65 OK 49 90 - 54 - 4.4/281=13, 4.6/2014=9, 4.6/2370=9, 4.6/779=9...(16) H ALA 117 - QD2 LEU 365 OK 13 85 - 15 - 202/4.7=2, 577/6.2=1, 3.6/793=1, 1293/3.1=1...(6) H ALA 117 - QD2 LEU 65 OK 13 85 - 15 - 202/4.9=2, 577/6.1=1, 3.6/793=1, 1293/3.1=1...(7) H THR 56 - QD2 LEU 365 lone 5 71 - 7 - 814/6.7=1, 180/7.1=1 H THR 56 - QD2 LEU 65 lone 5 71 - 7 - 180/6.9=1 Peak 2407 from c13no.peaks (8.13, 0.60, 25.69 ppm; 5.13 A): 6 out of 10 assignments used, quality = 1.00: H GLN 64 + QD2 LEU 65 OK 81 100 - 81 - 6.9=41, 4.6/937=12, 6.3/168=10, 911/7.6=8...(21) H LEU 93 + QD2 LEU 365 OK 76 100 - 77 - 3.6/3229=13, 4.7/2409=13, 764/3.1=11, 4.5/2402=11...(29) H GLN 64 + QD2 LEU 365 OK 76 100 - 76 - 4.6/937=12, 181/4.7=10, 6.3/168=8, 2399/2.1=7...(25) H LEU 93 + QD2 LEU 65 OK 75 100 - 76 - 3.6/3229=13, 4.7/2409=13, 764/3.1=10, 4.5/2402=10...(28) H LEU 62 + QD2 LEU 365 OK 63 98 - 65 - 3.6/1597=12, 887/2.1=9, 4.4/2374=7, 201/4.7=5...(25) H LEU 62 + QD2 LEU 65 OK 62 98 - 63 - 3.6/1597=12, 887/2.1=9, 4.4/2374=6, 885/3.1=4...(26) H LEU 45 - QD2 LEU 365 OK 36 87 - 42 - 4.6/2374=5, 3.6/1154=5, 5.0/1822=4, 6.2/2370=4...(13) H LEU 45 - QD2 LEU 65 OK 35 87 - 41 - 4.6/2374=5, 3.6/1154=5, 5.0/1822=4, 6.2/2370=4...(13) HE1 HIS 51 - QD2 LEU 365 poor 7 60 - 11 - 4.2/2403=2, 7.6/2406=2 HE1 HIS 51 - QD2 LEU 65 poor 6 60 - 11 - 4.2/2403=2, 7.6/2406=2 Peak 2408 from c13no.peaks (8.64, 0.60, 25.69 ppm; 4.06 A): 3 out of 4 assignments used, quality = 0.96: H LEU 65 + QD2 LEU 65 OK 76 89 - 86 - 4.9=58, 3.0/168=15, 2400/2.1=13, 2384/3.1=12...(20) H LEU 65 + QD2 LEU 365 OK 74 89 - 83 - 937=17, 3.0/168=12, 2400/2.1=12, 2393/2.1=11...(31) HE ARG 44 + QD2 LEU 365 OK 42 95 - 44 - 2400/2.1=6, 2393/2.1=6, 2.9/2370=5, 2384/3.1=5...(14) HE ARG 44 - QD2 LEU 65 OK 40 95 - 43 - 2400/2.1=6, 2393/2.1=6, 2.9/2370=5, 2384/3.1=4...(13) Peak 2409 from c13no.peaks (9.16, 0.60, 25.69 ppm; 5.19 A): 2 out of 2 assignments used, quality = 0.97: H PHE 92 + QD2 LEU 365 OK 84 99 - 85 - 2401/2.1=24, 1171=18, 3.0/3229=14, 4.5/2402=11...(28) H PHE 92 + QD2 LEU 65 OK 84 99 - 84 - 2401/2.1=24, 1171=18, 3.0/3229=14, 4.5/2402=11...(27) Peak 2410 from c13no.peaks (1.86, 1.59, 30.54 ppm; 3.21 A): 2 out of 14 assignments used, quality = 1.00: QB ARG 66 + QG ARG 66 OK 100 100 - 100 - 2.1=100 QB ARG 66 + QG ARG 366 OK 76 100 - 76 - 187=13, 2419/2.5=7, 188/2.5=7, 3.3/2443=6...(37) HB2 LYS 80 - QG ARG 366 OK 16 92 - 18 - 2423/2.5=2, 2419/2.5=1, ~2850=1, 182/3.3=1...(6) HB2 LYS 80 - QG ARG 66 OK 16 92 - 17 - 2423/2.5=2, 2419/2.5=1, ~2850=1, 182/3.3=1 HB2 LEU 122 - QG ARG 66 OK 14 97 - 14 - 3998=2, ~3999=1 HB2 LEU 122 - QG ARG 366 OK 14 97 - 14 - 3998=2, ~3999=1 HG LEU 96 - QG ARG 366 lone 8 90 - 9 - HG LEU 96 - QG ARG 66 lone 8 90 - 8 - HG2 GLN 91 - QG ARG 366 lone 6 83 - 8 - 3214/7.0=1 HG2 GLN 91 - QG ARG 66 lone 6 83 - 8 - 3214/6.7=1 HG2 ARG 103 - QG ARG 366 lone 1 71 - 1 - HG2 ARG 103 - QG ARG 66 lone 1 71 - 1 - HB3 PRO 109 - QG ARG 66 lone 1 63 - 1 - HB3 PRO 109 - QG ARG 366 lone 1 63 - 1 - Peak 2411 from c13no.peaks (1.12, 1.59, 30.54 ppm; 4.20 A): 6 out of 6 assignments used, quality = 0.94: QG2 VAL 88 + QG ARG 366 OK 65 100 - 65 - 2425/2.1=14, 3144=12, 3162/4.1=12, 2429/3.3=10...(19) QG2 VAL 88 + QG ARG 66 OK 64 100 - 65 - 2425/2.1=14, 3144=12, 3162/4.3=12, 2429/3.3=10...(19) ?HB3 LEU 73 + QG ARG 366 OK 17 99 - 17 - 955/4.4=5, 2425/2.1=4, 2429/3.3=4, 944/4.1=3 ?HB3 LEU 73 + QG ARG 66 OK 17 99 - 17 - 955/4.2=5, 2425/2.1=4, 2429/3.3=4, 944/4.3=3 QG1 VAL 119 + QG ARG 366 OK 15 78 - 19 - 2425/2.1=3, 3953=3, 2429/3.3=2, ~3956=2...(7) QG1 VAL 119 + QG ARG 66 OK 15 78 - 19 - 3953=3, 2425/2.1=3, ~3956=2, 2429/3.3=2...(7) Peak 2412 from c13no.peaks (0.90, 1.59, 30.54 ppm; 4.60 A): 4 out of 20 assignments used, quality = 0.95: QG1 VAL 88 + QG ARG 366 OK 68 100 - 68 - 2.1/2411=14, 2767/4.1=13, 3147/2.1=12, ~2425=11...(23) QG1 VAL 88 + QG ARG 66 OK 67 100 - 67 - 2.1/2411=14, 2767/4.3=13, 3147/2.1=11, ~2425=10...(21) QG2 ILE 100 + QG ARG 366 OK 30 100 - 30 - 2426/2.1=3, 1610/2411=2, 2.1/429=2, 945/4.1=2...(13) QG2 ILE 100 + QG ARG 66 OK 29 100 - 29 - 2426/2.1=3, 1610/2411=2, 2.1/429=2, 1610/3144=2...(13) QD2 LEU 86 - QG ARG 366 OK 18 92 - 19 - 8.0/2411=3, ~3060=3, 2426/2.1=2, ~2809=2...(6) QD1 ILE 100 - QG ARG 366 OK 18 71 - 25 - ~187=2, 2.1/3473=2, 2426/2.1=2, 3.2/429=2...(10) HB3 LEU 96 - QG ARG 366 OK 18 92 - 19 - 909/2.1=2, ~919=1, 3.0/2410=1, 3.8/1186=1...(7) QD1 ILE 100 - QG ARG 66 OK 17 71 - 24 - ~187=2, 2.1/3473=2, 2426/2.1=2, 3.2/429=2...(10) HB3 LEU 96 - QG ARG 66 OK 17 92 - 19 - 909/2.1=2, ~919=1, 3.0/2410=1, 3.8/1186=1...(7) QD2 LEU 86 - QG ARG 66 OK 17 92 - 19 - 8.0/2411=3, ~3060=3, 2426/2.1=2, ~2809=2...(6) QD2 LEU 118 - QG ARG 366 OK 12 97 - 13 - 2426/2.1=1, 6.3/3953=1, 3938/3.3=1, 945/4.1=1 QD2 LEU 118 - QG ARG 66 OK 11 97 - 12 - 6.3/3953=1, 2426/2.1=1, 3938/3.3=1 QG1 VAL 77 - QG ARG 366 lone 10 100 - 9 - 2767/4.1=2, 3147/2.1=2 QG1 VAL 77 - QG ARG 66 lone 9 100 - 9 - 2767/4.3=2, 3147/2.1=1 QD1 LEU 118 - QG ARG 366 poor 8 65 - 12 - 6.3/3953=1, 945/4.1=1, 3941/3.3=1, 2365/6.4=1 QD1 LEU 118 - QG ARG 66 poor 7 65 - 11 - 6.3/3953=1, 945/4.3=1, 3941/3.3=1 QG2 VAL 77 - QG ARG 366 lone 7 85 - 8 - ~3147=1, 2426/2.1=1 QG2 VAL 77 - QG ARG 66 lone 6 85 - 7 - ~3147=1 ?HB3 LEU 73 - QG ARG 366 lone 3 100 - 3 - ?HB3 LEU 73 - QG ARG 66 lone 3 100 - 3 - Peak 2413 from c13no.peaks (0.75, 1.59, 30.54 ppm; 5.28 A): 3 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + QG ARG 66 OK 77 100 - 77 - 6.7=48, 5.0/942=11, 2427/2.1=9, 2400/6.6=7...(17) QD1 LEU 65 + QG ARG 366 OK 74 100 - 74 - 5.0/2443=12, 2427/2.1=8, 5.8/2410=8, 946/4.1=8...(26) QD2 LEU 89 + QG ARG 366 OK 33 93 - 36 - 6.5/2411=7, 2427/2.1=4, 6.5/2412=4, 946/4.1=3...(13) QD2 LEU 89 - QG ARG 66 OK 31 93 - 34 - 6.5/2411=7, 2427/2.1=4, 6.5/2412=4, 3185/2.5=3...(13) QD1 LEU 87 - QG ARG 366 OK 30 96 - 31 - 6.6/2411=7, 2427/2.1=4, 6.6/2412=4, 946/4.1=3...(11) QD1 LEU 87 - QG ARG 66 OK 29 96 - 30 - 6.6/2411=7, 2427/2.1=4, 6.6/2412=3, 946/4.3=2...(10) QD1 LEU 84 - QG ARG 366 OK 25 96 - 26 - 3027/4.1=7, 2427/2.1=3, 3027/6.5=3, 3003/7.9=2...(9) QD1 LEU 84 - QG ARG 66 OK 24 96 - 25 - 3027/4.3=7, 2427/2.1=3, 3027/6.6=3, 3003/7.8=2...(7) ?HB3 LEU 73 - QG ARG 366 OK 21 96 - 22 - 946/4.1=3, 2427/2.1=3, 957/4.4=2, 2431/3.3=2...(10) ?HB3 LEU 73 - QG ARG 66 OK 20 96 - 21 - 2427/2.1=3, 946/4.3=2, 957/4.2=2, 2431/3.3=2...(10) QD2 LEU 45 - QG ARG 366 OK 13 78 - 17 - 8.1/307=4, 8.9/1974=1, 2427/2.1=1 QD2 LEU 45 - QG ARG 66 OK 13 78 - 16 - 8.1/307=4, 8.9/1974=1, 2427/2.1=1 Peak 2415 from c13no.peaks (3.04, 1.59, 30.54 ppm; 4.45 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 66 + QG ARG 66 OK 100 100 - 100 - 2.5=100 HD3 ARG 66 + QG ARG 366 OK 83 100 - 83 - 2428/2.1=13, 2420=11, 1.8/2416=11, 3.3/2410=11...(27) HB3 PHE 47 - QG ARG 366 OK 35 99 - 35 - 2.4/307=11, 3.0/1974=4, 2428/2.1=4, ~298=3...(13) HB3 PHE 47 - QG ARG 66 OK 35 99 - 35 - 2.4/307=11, 3.0/1974=4, 2428/2.1=4, ~298=3...(13) HB3 PHE 92 - QG ARG 366 OK 24 97 - 25 - 1.8/2416=3, 2428/2.1=3, 3.0/3232=2, 3235=2...(12) HB3 PHE 92 - QG ARG 66 OK 23 97 - 24 - 1.8/2416=3, 2428/2.1=3, 3.0/3232=2, 3235=2...(11) HD2 ARG 78 - QG ARG 366 lone 6 78 - 8 - HD2 ARG 78 - QG ARG 66 lone 6 78 - 8 - Peak 2416 from c13no.peaks (3.09, 1.59, 30.54 ppm; 4.24 A): 2 out of 12 assignments used, quality = 1.00: HD2 ARG 66 + QG ARG 66 OK 100 100 - 100 - 2.5=100 HD2 ARG 66 + QG ARG 366 OK 80 100 - 80 - 188/2.1=12, 2424=11, 3.3/2410=10, 1.8/2420=10...(27) HB2 PHE 92 - QG ARG 366 OK 21 97 - 22 - 1.8/2415=3, 188/2.1=3, 3.0/3232=2, 3234/7.0=2...(10) HB2 PHE 92 - QG ARG 66 OK 21 97 - 21 - 1.8/2415=3, 188/2.1=3, 3.0/3232=2, 3234/6.7=2...(11) HE2 LYS 80 - QG ARG 366 OK 17 97 - 17 - 188/2.1=3, 184/3.3=2, ~2864=2, 4.8/2410=2...(8) HE2 LYS 80 - QG ARG 66 OK 16 97 - 17 - 188/2.1=2, 184/3.3=2, ~2864=2, 4.8/2410=1...(8) HA CYS 69 - QG ARG 66 OK 13 73 - 18 - 949/4.2=3, 6.1/2504=3, 967/7.7=2, ~2541=1...(7) HA CYS 69 - QG ARG 366 OK 13 73 - 18 - 949/4.4=3, 6.1/2504=2, 967/7.6=1, ~2541=1...(7) HB2 CYS 49 - QG ARG 366 lone 5 97 - 5 - HB2 CYS 49 - QG ARG 66 lone 5 97 - 5 - HD2 ARG 78 - QG ARG 366 lone 4 60 - 6 - HD2 ARG 78 - QG ARG 66 lone 4 60 - 6 - Peak 2417 from c13no.peaks (3.80, 1.59, 30.54 ppm; 4.21 A): 2 out of 24 assignments used, quality = 1.00: HA ARG 66 + QG ARG 66 OK 100 100 - 100 - 3.3=100 HA ARG 66 + QG ARG 366 OK 89 100 - 90 - 3.0/2443=12, 2.5/2410=12, 182/2.1=12, 183=12...(45) HA LYS 80 - QG ARG 366 OK 27 95 - 28 - 282/2.1=4, 285/2.5=3, 3.0/2410=2, ~2850=2...(13) HA LYS 80 - QG ARG 66 OK 26 95 - 28 - 282/2.1=4, 285/2.5=2, 3.0/2410=2, ~2850=2...(13) HA GLU 113 - QG ARG 366 OK 17 100 - 17 - 3825/4.1=3, 185/2.1=2, 3823/4.4=2 HA GLU 113 - QG ARG 66 OK 16 100 - 16 - 3825/4.3=3, 185/2.1=2, 3823/4.2=2 HA LEU 62 - QG ARG 366 OK 14 78 - 18 - 5.4/2418=2, 2293/6.5=2, 2293/4.1=2, 185/2.1=1 HA LEU 62 - QG ARG 66 OK 13 78 - 17 - 5.4/2418=2, 2293/6.6=2, 2293/4.3=2, 185/2.1=1 HD3 PRO 58 - QG ARG 366 OK 13 96 - 13 - 1.8/2418=2, 185/2.1=1, 111/4.4=1 HD3 PRO 58 - QG ARG 66 OK 12 96 - 13 - 1.8/2418=2, 185/2.1=1, 111/4.2=1 HA2 GLY 94 - QG ARG 366 OK 12 92 - 13 - 185/2.1=1, 3.0/1177=1, ~437=1 HD3 PRO 112 - QG ARG 366 OK 11 100 - 11 - 3754/6.4=1, 185/2.1=1 HA2 GLY 94 - QG ARG 66 OK 11 92 - 12 - 185/2.1=1 HD2 PRO 97 - QG ARG 366 OK 11 92 - 12 - 3375=2, 185/2.1=1 HD2 PRO 97 - QG ARG 66 OK 11 92 - 12 - 3375=2, 185/2.1=1 HD3 PRO 112 - QG ARG 66 OK 10 100 - 10 - 3754/7.2=1, 185/2.1=1 HA VAL 104 - QG ARG 366 lone 5 99 - 5 - HA VAL 104 - QG ARG 66 lone 5 99 - 5 - HA GLU 54 - QG ARG 366 lone 2 63 - 3 - HA GLU 54 - QG ARG 66 lone 2 63 - 3 - HA3 GLY 110 - QG ARG 366 lone 2 90 - 2 - HA3 GLY 110 - QG ARG 66 lone 2 90 - 2 - HD2 PRO 126 - QG ARG 366 lone 1 85 - 1 - HD2 PRO 126 - QG ARG 66 lone 1 85 - 1 - Peak 2418 from c13no.peaks (4.10, 1.59, 30.54 ppm; 5.04 A): 10 out of 12 assignments used, quality = 0.95: HA ALA 63 + QG ARG 366 OK 41 100 - 42 - 2319/4.1=17, 2422/2.5=5, 2421/2.5=5, 214/4.4=4...(9) HA ALA 63 + QG ARG 66 OK 40 100 - 40 - 2319/4.3=16, 2422/2.5=5, 2421/2.5=4, 214/4.2=4...(9) HA GLN 64 + QG ARG 66 OK 35 76 - 46 - 8.1=24, 213/4.3=6, 214/4.2=5, 2422/2.5=4...(10) HA GLN 64 + QG ARG 366 OK 34 76 - 45 - 6.7/2443=7, 213/4.1=6, 2421/2.5=5, 2422/2.5=5...(17) HA TYR 52 + QG ARG 366 OK 19 100 - 19 - ~793=3, 2421/2.5=2, 2422/2.5=2, 3.0/792=2...(7) HD2 PRO 58 + QG ARG 366 OK 19 99 - 19 - 2421/2.5=2, 2422/2.5=2, 214/4.4=2, 1.8/2417=1...(7) HD2 PRO 58 + QG ARG 66 OK 19 99 - 19 - 214/4.2=2, 2421/2.5=2, 2422/2.5=2, 1.8/2417=1...(6) HA TYR 52 + QG ARG 66 OK 19 100 - 19 - ~793=3, 2421/2.5=2, 2422/2.5=2, 3.0/792=2...(6) HA GLU 114 + QG ARG 366 OK 11 97 - 11 - 213/4.1=1, 5.4/2417=1, 2422/2.5=1 HA GLU 114 + QG ARG 66 OK 11 97 - 11 - 213/4.3=1, 2422/2.5=1, 5.4/2417=1 HA GLU 85 - QG ARG 366 lone 6 73 - 8 - 6.2/2413=1 HA GLU 85 - QG ARG 66 lone 6 73 - 8 - 6.2/2413=1 Peak 2419 from c13no.peaks (1.86, 3.04, 43.48 ppm; 3.38 A): 2 out of 28 assignments used, quality = 1.00: QB ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 3.3=100 QB ARG 66 + HD3 ARG 366 OK 70 100 - 70 - 2428=10, 2410/2.5=9, 188/1.8=9, 2.1/2420=7...(32) HB2 LYS 80 - HD3 ARG 366 OK 15 92 - 16 - 2423/1.8=2, 2410/2.5=2, ~2857=1, ~2850=1 HB2 LYS 80 - HD3 ARG 66 OK 14 92 - 16 - 2423/1.8=2, 2410/2.5=2, ~2857=1 HB2 LYS 80 - HD2 ARG 378 poor 10 60 - 17 - 1033/6.3=2, 2886/3.0=2, ~2799=2, ~2814=1...(8) HB2 LEU 122 - HD3 ARG 366 lone 9 97 - 9 - 2410/2.5=2, 2423/1.8=1 HB2 LEU 122 - HD3 ARG 66 lone 9 97 - 9 - 2410/2.5=2, 2423/1.8=1 HB2 LYS 80 - HD2 ARG 78 poor 8 60 - 14 - 1033/6.4=2, 2886/3.0=2, ~2799=2, 4.4/1044=1...(7) HG LEU 96 - HD3 ARG 366 lone 5 90 - 5 - HG LEU 96 - HD3 ARG 66 lone 5 90 - 5 - HG2 GLN 91 - HD3 ARG 66 lone 4 83 - 5 - HG2 GLN 91 - HD3 ARG 366 lone 4 83 - 5 - QB ARG 66 - HD2 ARG 378 lone 4 70 - 5 - 1033/6.3=1 QB ARG 66 - HD2 ARG 78 lone 3 70 - 5 - HG LEU 96 - HD2 ARG 378 lone 2 58 - 3 - HG LEU 96 - HD2 ARG 78 lone 2 58 - 3 - HB3 PRO 109 - HD2 ARG 378 lone 1 37 - 3 - ~2812=1 HB3 PRO 109 - HD2 ARG 78 lone 1 37 - 3 - ~2812=1 HB2 LEU 122 - HD2 ARG 378 lone 1 66 - 1 - HB2 LEU 122 - HD2 ARG 78 lone 1 66 - 1 - HG2 GLN 91 - HD2 ARG 378 lone 1 52 - 1 - HG2 GLN 91 - HD2 ARG 78 lone 1 52 - 1 - HG2 ARG 103 - HD3 ARG 366 lone 0 71 - 1 - HG2 ARG 103 - HD3 ARG 66 lone 0 71 - 1 - HB3 PRO 109 - HD3 ARG 366 lone 0 63 - 1 - HB3 PRO 109 - HD3 ARG 66 lone 0 63 - 1 - HG2 ARG 103 - HD2 ARG 378 lone 0 43 - 0 - HG2 ARG 103 - HD2 ARG 78 lone 0 43 - 0 - Peak 2420 from c13no.peaks (1.59, 3.04, 43.48 ppm; 3.72 A): 2 out of 40 assignments used, quality = 1.00: QG ARG 66 + HD3 ARG 66 OK 100 100 - 100 - 2.5=100 QG ARG 66 + HD3 ARG 366 OK 70 100 - 70 - 2.1/2419=10, 2410/3.2=9, 2424/1.8=9, 2415=8...(25) HG12 ILE 100 - HD3 ARG 366 poor 9 90 - 10 - 187/3.2=2, 2424/1.8=1 HB3 LEU 122 - HD3 ARG 366 poor 9 73 - 12 - 1.8/2419=1, 187/3.2=1, ~2410=1, ~3998=1 HG12 ILE 100 - HD3 ARG 66 lone 9 90 - 10 - 187/3.3=1, 2424/1.8=1 HB3 LEU 122 - HD3 ARG 66 poor 9 73 - 12 - 1.8/2419=1, 187/3.3=1, ~2410=1, ~3998=1 QB ALA 43 - HD3 ARG 366 lone 8 90 - 9 - 1626/3.2=3 QB ALA 43 - HD3 ARG 66 lone 8 90 - 9 - 1626/3.3=3 HG2 LYS 80 - HD3 ARG 366 poor 7 60 - 12 - 3.0/2419=2, ~2880=1, ~290=1, ~2423=1...(6) HG2 LYS 80 - HD3 ARG 66 poor 7 60 - 12 - 3.0/2419=2, ~2880=1, ~290=1, ~2423=1...(6) QB ALA 95 - HD3 ARG 366 lone 7 85 - 8 - 3310/3.2=2, 1711/8.6=1, 2424/1.8=1 QB ALA 95 - HD3 ARG 66 lone 7 85 - 8 - 3310/3.3=2, 1711/8.4=1, 2424/1.8=1 QG ARG 74 - HD3 ARG 366 lone 5 99 - 5 - QG ARG 74 - HD3 ARG 66 lone 5 99 - 5 - HG2 LYS 80 - HD2 ARG 378 poor 5 35 - 13 - ~2799=2, 5.0/1044=1, ~2884=1, 3.0/2419=1...(7) QG ARG 48 - HD3 ARG 366 lone 4 71 - 6 - 4.3/743=1 QG ARG 48 - HD3 ARG 66 lone 4 71 - 6 - QG ARG 66 - HD2 ARG 378 lone 4 71 - 5 - HG2 LYS 80 - HD2 ARG 78 poor 4 35 - 11 - ~2799=1, 5.0/1044=1, ~2884=1 QG ARG 66 - HD2 ARG 78 lone 4 71 - 5 - HG LEU 45 - HD3 ARG 366 lone 3 78 - 4 - HG LEU 45 - HD3 ARG 66 lone 3 78 - 4 - QB ALA 95 - HD2 ARG 378 lone 2 53 - 5 - 1713/1.8=2 QB ALA 95 - HD2 ARG 78 lone 2 53 - 4 - 1713/1.8=2 QG ARG 48 - HD2 ARG 378 lone 2 43 - 5 - QG ARG 48 - HD2 ARG 78 lone 2 43 - 5 - QG ARG 74 - HD2 ARG 378 lone 1 68 - 2 - QG ARG 74 - HD2 ARG 78 lone 1 68 - 2 - QB ALA 43 - HD2 ARG 378 lone 1 58 - 2 - QB ALA 43 - HD2 ARG 78 lone 1 58 - 2 - HG12 ILE 100 - HD2 ARG 378 lone 1 58 - 1 - HG12 ILE 100 - HD2 ARG 78 lone 1 58 - 1 - HG LEU 45 - HD2 ARG 378 lone 1 48 - 1 - HG LEU 45 - HD2 ARG 78 lone 1 48 - 1 - HB3 LEU 122 - HD2 ARG 378 lone 0 45 - 1 - HB3 LEU 122 - HD2 ARG 78 lone 0 45 - 1 - ?HB3 LEU 73 - HD3 ARG 366 lone 0 49 - 1 - ?HB3 LEU 73 - HD3 ARG 66 lone 0 49 - 0 - ?HB3 LEU 73 - HD2 ARG 378 lone 0 28 - 0 - ?HB3 LEU 73 - HD2 ARG 78 lone 0 28 - 0 - Peak 2421 from c13no.peaks (4.10, 3.04, 43.48 ppm; 4.88 A): 10 out of 32 assignments used, quality = 0.88: HA GLN 64 + HD3 ARG 366 OK 35 87 - 40 - 5.8/2433=9, 6.7/2439=6, 2422/1.8=6, 2418/2.5=4...(11) HA ALA 63 + HD3 ARG 366 OK 31 100 - 31 - 2319/6.2=10, 2422/1.8=5, 2418/2.5=5, 8.3/2433=5...(7) HA ALA 63 + HD3 ARG 66 OK 28 100 - 28 - 2319/6.0=10, 2422/1.8=5, 2418/2.5=5, 8.3/2433=4...(6) HA GLN 64 + HD3 ARG 66 OK 23 87 - 26 - 5.8/2433=8, 6.7/2439=6, 2418/2.5=5, 2422/1.8=4 HA TYR 52 + HD3 ARG 366 OK 12 100 - 12 - 2418/2.5=3, ~793=2, 2422/1.8=2, ~792=1 HA TYR 52 + HD3 ARG 66 OK 11 100 - 11 - 2418/2.5=2, ~793=2, 2422/1.8=2, ~792=1 HA TYR 52 + HD2 ARG 378 OK 11 71 - 16 - 5.3/2813=5, 90/1.8=3, ~791=2, ~2793=2...(7) HD2 PRO 58 + HD3 ARG 366 OK 11 97 - 12 - 2418/2.5=2, 2422/1.8=2, 214/6.2=1 HA TYR 52 + HD2 ARG 78 OK 11 71 - 15 - 5.3/2813=5, 90/1.8=3, ~791=2, ~2793=2...(7) HD2 PRO 58 + HD3 ARG 66 OK 11 97 - 11 - 2418/2.5=2, 2422/1.8=2 HA GLU 114 - HD3 ARG 366 lone 6 92 - 6 - 2418/2.5=1, 2422/1.8=1 HA GLU 114 - HD3 ARG 66 lone 5 92 - 6 - 2418/2.5=1, 2422/1.8=1 HA ARG 74 - HD3 ARG 366 lone 4 57 - 7 - 214/6.2=1 HA ARG 74 - HD3 ARG 66 lone 4 57 - 6 - HA GLU 85 - HD2 ARG 378 lone 3 35 - 10 - 6.3/2809=3, 8.7/1067=1, 3.0/2836=1 HA GLU 85 - HD2 ARG 78 lone 3 35 - 10 - 6.3/2809=3, 8.7/1067=1, 3.0/2836=1 HA GLU 85 - HD3 ARG 366 lone 3 60 - 5 - HA GLU 85 - HD3 ARG 66 lone 3 60 - 5 - HD2 PRO 58 - HD2 ARG 378 lone 3 65 - 4 - HD2 PRO 58 - HD2 ARG 78 lone 2 65 - 4 - HA ALA 63 - HD2 ARG 378 lone 2 71 - 3 - HA ALA 63 - HD2 ARG 78 lone 2 71 - 3 - HA GLN 64 - HD2 ARG 378 lone 2 55 - 3 - HA GLN 64 - HD2 ARG 78 lone 2 55 - 3 - HA ALA 102 - HD3 ARG 366 lone 1 57 - 2 - HA ARG 74 - HD2 ARG 378 lone 1 34 - 4 - ~993=2 HA ALA 102 - HD3 ARG 66 lone 1 57 - 2 - HA ARG 74 - HD2 ARG 78 lone 1 34 - 4 - ~993=2 HA GLU 114 - HD2 ARG 378 lone 1 60 - 2 - HA GLU 114 - HD2 ARG 78 lone 1 60 - 2 - HA ALA 102 - HD2 ARG 378 lone 0 34 - 1 - HA ALA 102 - HD2 ARG 78 lone 0 34 - 1 - Peak 2422 from c13no.peaks (4.10, 3.09, 43.48 ppm; 4.82 A): 10 out of 32 assignments used, quality = 0.89: HA GLN 64 + HD2 ARG 366 OK 35 87 - 40 - 5.8/2435=8, 2421/1.8=6, 6.7/2441=5, 2418/2.5=4...(12) HA ALA 63 + HD2 ARG 366 OK 33 100 - 33 - 2319/6.2=9, 2418/2.5=5, 2421/1.8=5, 8.3/2435=5...(10) HA ALA 63 + HD2 ARG 66 OK 32 100 - 32 - 2319/6.0=10, 2418/2.5=5, 2421/1.8=5, 8.3/2435=4...(9) HA GLN 64 + HD2 ARG 66 OK 25 87 - 28 - 5.8/2435=7, 6.7/2441=5, 2418/2.5=4, 2421/1.8=4...(6) HA TYR 52 + HD2 ARG 366 OK 12 100 - 12 - 2418/2.5=2, ~793=2, 2421/1.8=2 HA TYR 52 + HD2 ARG 66 OK 12 100 - 12 - 2418/2.5=2, ~793=2, 2421/1.8=2 HD2 PRO 58 + HD2 ARG 366 OK 11 97 - 12 - 2418/2.5=2, 2421/1.8=2, 214/6.2=1 HD2 PRO 58 + HD2 ARG 66 OK 11 97 - 11 - 2418/2.5=2, 2421/1.8=2 HA TYR 52 + HD2 ARG 378 OK 11 68 - 16 - 5.3/2813=4, 90/1.8=3, ~791=2, ~2793=2...(7) HA TYR 52 + HD2 ARG 78 OK 10 68 - 15 - 5.3/2813=4, 90/1.8=3, ~791=2, ~2793=2...(7) HA GLU 114 - HD2 ARG 366 lone 7 92 - 7 - 2418/2.5=1 HA GLU 114 - HD2 ARG 66 lone 7 92 - 7 - 2418/2.5=1 HA ARG 74 - HD2 ARG 366 lone 4 57 - 7 - 214/6.2=1 HA GLU 85 - HD2 ARG 378 poor 4 34 - 11 - 6.3/3060=5, 8.7/1067=2, 3.0/2836=1 HA GLU 85 - HD2 ARG 78 poor 4 34 - 11 - 6.3/3060=5, 8.7/1067=2, 3.0/2836=1 HA ARG 74 - HD2 ARG 66 lone 4 57 - 6 - HA GLU 85 - HD2 ARG 366 lone 4 60 - 6 - 6.3/3060=2 HA GLU 85 - HD2 ARG 66 lone 3 60 - 6 - 6.3/3060=2 HA ALA 63 - HD2 ARG 378 lone 3 68 - 4 - HA ALA 63 - HD2 ARG 78 lone 3 68 - 4 - HD2 PRO 58 - HD2 ARG 378 lone 2 62 - 4 - HD2 PRO 58 - HD2 ARG 78 lone 2 62 - 4 - HA GLN 64 - HD2 ARG 378 lone 2 53 - 3 - HA GLN 64 - HD2 ARG 78 lone 2 53 - 3 - HA ALA 102 - HD2 ARG 366 lone 2 57 - 3 - HA ALA 102 - HD2 ARG 66 lone 2 57 - 3 - HA ARG 74 - HD2 ARG 378 lone 1 32 - 4 - ~993=2 HA ARG 74 - HD2 ARG 78 lone 1 32 - 4 - ~993=2 HA GLU 114 - HD2 ARG 378 lone 1 57 - 2 - HA GLU 114 - HD2 ARG 78 lone 1 57 - 2 - HA ALA 102 - HD2 ARG 378 lone 0 32 - 1 - HA ALA 102 - HD2 ARG 78 lone 0 32 - 1 - Peak 2423 from c13no.peaks (1.86, 3.09, 43.48 ppm; 3.44 A): 2 out of 28 assignments used, quality = 1.00: QB ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 3.3=100 QB ARG 66 + HD2 ARG 366 OK 71 100 - 71 - 188=12, 2419/1.8=9, 2410/2.5=9, 2.1/2424=7...(31) HB2 LYS 80 - HD2 ARG 366 OK 19 92 - 20 - 2419/1.8=2, 2410/2.5=2, 3.0/285=2, 3.3/2880=1...(9) HB2 LYS 80 - HD2 ARG 66 OK 18 92 - 20 - 2419/1.8=2, 2410/2.5=2, 3.0/285=1, 3.3/2880=1...(9) HB2 LYS 80 - HD2 ARG 378 OK 14 57 - 24 - 1033/6.3=3, 2886/3.0=2, ~2799=2, 3.0/285=2...(13) HB2 LYS 80 - HD2 ARG 78 OK 12 57 - 21 - 1033/6.4=2, 2886/3.0=2, ~2799=2, 3.3/2880=1...(12) HB2 LEU 122 - HD2 ARG 366 lone 10 97 - 10 - 2410/2.5=2, 2419/1.8=1 HB2 LEU 122 - HD2 ARG 66 lone 10 97 - 10 - 2410/2.5=2, 2419/1.8=1 HG2 GLN 91 - HD2 ARG 66 lone 7 83 - 8 - 4.9/429=1 HG2 GLN 91 - HD2 ARG 366 lone 7 83 - 8 - 4.9/429=1 HG LEU 96 - HD2 ARG 366 lone 6 90 - 6 - HG LEU 96 - HD2 ARG 66 lone 5 90 - 6 - QB ARG 66 - HD2 ARG 378 lone 4 68 - 5 - 1033/6.3=1 QB ARG 66 - HD2 ARG 78 lone 3 68 - 5 - HG LEU 96 - HD2 ARG 378 lone 2 56 - 3 - HG LEU 96 - HD2 ARG 78 lone 2 56 - 3 - HB3 PRO 109 - HD2 ARG 378 lone 1 36 - 3 - ~2812=2 HB3 PRO 109 - HD2 ARG 78 lone 1 36 - 3 - ~2812=1 HG2 GLN 91 - HD2 ARG 378 lone 1 50 - 1 - HG2 GLN 91 - HD2 ARG 78 lone 1 50 - 1 - HB2 LEU 122 - HD2 ARG 378 lone 1 63 - 1 - HG2 ARG 103 - HD2 ARG 366 lone 1 71 - 1 - HG2 ARG 103 - HD2 ARG 66 lone 1 71 - 1 - HB2 LEU 122 - HD2 ARG 78 lone 1 63 - 1 - HB3 PRO 109 - HD2 ARG 66 lone 0 63 - 1 - HB3 PRO 109 - HD2 ARG 366 lone 0 63 - 1 - HG2 ARG 103 - HD2 ARG 378 lone 0 41 - 0 - HG2 ARG 103 - HD2 ARG 78 lone 0 41 - 0 - Peak 2424 from c13no.peaks (1.59, 3.09, 43.48 ppm; 3.61 A): 2 out of 40 assignments used, quality = 1.00: QG ARG 66 + HD2 ARG 66 OK 100 100 - 100 - 2.5=100 QG ARG 66 + HD2 ARG 366 OK 68 100 - 68 - 2.1/188=9, 2416=8, 2410/3.2=8, 2420/1.8=8...(25) HG12 ILE 100 - HD2 ARG 366 poor 9 90 - 10 - 187/3.2=1, 2420/1.8=1 HG12 ILE 100 - HD2 ARG 66 poor 9 90 - 10 - 187/3.3=1, 2420/1.8=1 HG2 LYS 80 - HD2 ARG 366 poor 9 60 - 15 - 2.5/2880=2, 3.0/2423=2, 3.9/285=1, 3.0/2857=1 HG2 LYS 80 - HD2 ARG 66 poor 9 60 - 14 - 2.5/2880=2, 3.0/2423=2, 3.9/285=1, 3.0/2857=1 QB ALA 95 - HD2 ARG 366 lone 8 85 - 10 - 3310/3.2=2, 1711/8.6=1 HB3 LEU 122 - HD2 ARG 366 poor 8 73 - 11 - 187/3.2=1, 1.8/2423=1, ~2410=1, 2420/1.8=1 HB3 LEU 122 - HD2 ARG 66 poor 8 73 - 11 - 1.8/2423=1, 187/3.3=1, ~2410=1, 2420/1.8=1 QB ALA 95 - HD2 ARG 66 lone 8 85 - 10 - 3310/3.3=2, 1711/8.4=1 QB ALA 43 - HD2 ARG 366 lone 7 90 - 7 - 1626/3.2=3 QB ALA 43 - HD2 ARG 66 lone 7 90 - 7 - 1626/3.3=3 HG2 LYS 80 - HD2 ARG 378 poor 6 34 - 19 - 2.5/2880=2, 3.0/2857=2, 3.9/285=2, ~2799=2...(10) HG2 LYS 80 - HD2 ARG 78 poor 5 34 - 16 - 2.5/2880=2, 3.0/2857=2, 3.0/290=1, 3.9/285=1...(9) QG ARG 74 - HD2 ARG 366 lone 5 99 - 5 - QG ARG 74 - HD2 ARG 66 lone 5 99 - 5 - QG ARG 66 - HD2 ARG 378 lone 3 68 - 4 - QG ARG 66 - HD2 ARG 78 lone 3 68 - 4 - HG LEU 45 - HD2 ARG 366 lone 2 78 - 3 - HG LEU 45 - HD2 ARG 66 lone 2 78 - 3 - QB ALA 95 - HD2 ARG 378 lone 2 51 - 4 - 1713/1.8=2 QB ALA 95 - HD2 ARG 78 lone 2 51 - 4 - 1713/1.8=2 QG ARG 48 - HD2 ARG 366 lone 2 71 - 3 - QG ARG 48 - HD2 ARG 66 lone 2 71 - 3 - QG ARG 48 - HD2 ARG 378 lone 2 41 - 4 - QG ARG 48 - HD2 ARG 78 lone 2 41 - 4 - QG ARG 74 - HD2 ARG 378 lone 1 66 - 2 - QG ARG 74 - HD2 ARG 78 lone 1 66 - 2 - QB ALA 43 - HD2 ARG 378 lone 1 56 - 2 - QB ALA 43 - HD2 ARG 78 lone 1 56 - 2 - HG12 ILE 100 - HD2 ARG 378 lone 1 56 - 1 - HG12 ILE 100 - HD2 ARG 78 lone 1 56 - 1 - HG LEU 45 - HD2 ARG 378 lone 0 46 - 1 - HG LEU 45 - HD2 ARG 78 lone 0 46 - 1 - HB3 LEU 122 - HD2 ARG 378 lone 0 43 - 1 - HB3 LEU 122 - HD2 ARG 78 lone 0 43 - 1 - ?HB3 LEU 73 - HD2 ARG 366 lone 0 49 - 0 - ?HB3 LEU 73 - HD2 ARG 66 lone 0 49 - 0 - ?HB3 LEU 73 - HD2 ARG 378 lone 0 27 - 0 - ?HB3 LEU 73 - HD2 ARG 78 lone 0 27 - 0 - Peak 2425 from c13no.peaks (1.12, 1.86, 30.54 ppm; 3.76 A): 6 out of 6 assignments used, quality = 0.94: QG2 VAL 88 + QB ARG 366 OK 66 100 - 66 - 3162/3.1=12, 3145=12, 2429/2.5=10, 2411/2.1=10...(20) QG2 VAL 88 + QB ARG 66 OK 65 100 - 66 - 3145=12, 3162/3.3=12, 2429/2.5=10, 2411/2.1=10...(20) ?HB3 LEU 73 + QB ARG 366 OK 17 99 - 17 - 955/4.0=4, 2429/2.5=4, 2411/2.1=4, 944/3.1=3 ?HB3 LEU 73 + QB ARG 66 OK 16 99 - 16 - 955/4.0=4, 2429/2.5=4, 2411/2.1=4, 944/3.3=3 QG1 VAL 119 + QB ARG 366 OK 14 78 - 18 - 3952=3, 2.1/3956=2, 2411/2.1=2, 2429/2.5=2...(6) QG1 VAL 119 + QB ARG 66 OK 14 78 - 18 - 3952=3, 2.1/3956=2, 2411/2.1=2, 2429/2.5=2...(6) Peak 2426 from c13no.peaks (0.90, 1.86, 30.54 ppm; 3.86 A): 3 out of 20 assignments used, quality = 0.92: QG1 VAL 88 + QB ARG 366 OK 69 100 - 69 - 2.1/2425=12, 2767/3.1=12, 3147=12, 3.9/2448=9...(19) QG1 VAL 88 + QB ARG 66 OK 68 100 - 68 - 2.1/2425=12, 3147=12, 2767/3.3=11, 3.9/2448=9...(19) QG2 ILE 100 + QB ARG 366 OK 22 100 - 22 - 2412/2.1=2, 3.2/187=2, 1610/2425=2, 945/3.1=2...(7) QG2 ILE 100 - QB ARG 66 OK 22 100 - 22 - 2412/2.1=2, 1610/2425=2, 3.2/187=2, 945/3.3=1...(6) QD2 LEU 86 - QB ARG 366 OK 18 92 - 20 - 7.6/2448=3, 8.0/2425=2, ~3060=2, 8.0/3147=1...(7) QD2 LEU 86 - QB ARG 66 OK 17 92 - 19 - 7.6/2448=3, 8.0/2425=2, ~3060=1, 8.0/3147=1 HB3 LEU 96 - QB ARG 366 OK 16 92 - 17 - 909=2, 3.8/1185=2, 3.0/919=1, 2412/2.1=1...(7) HB3 LEU 96 - QB ARG 66 OK 16 92 - 17 - 909=2, 3.8/1185=2, 3.0/919=1, 2412/2.1=1...(6) QD1 ILE 100 - QB ARG 366 OK 13 71 - 18 - 2.1/187=2, 2412/2.1=1, ~3480=1, ~2412=1 QD1 ILE 100 - QB ARG 66 OK 12 71 - 17 - 2.1/187=2, 2412/2.1=1, ~3480=1, ~2412=1 QG1 VAL 77 - QB ARG 366 OK 10 100 - 10 - 3147=2, 2767/3.1=1, 7.2/1033=1 QD2 LEU 118 - QB ARG 366 OK 10 97 - 10 - 3938/2.5=1, 945/3.1=1 QG1 VAL 77 - QB ARG 66 lone 10 100 - 10 - 3147=2, 2767/3.3=1 QD2 LEU 118 - QB ARG 66 lone 10 97 - 10 - 3938/2.5=1 QG2 VAL 77 - QB ARG 366 lone 8 85 - 9 - 2.1/3147=1, 7.2/1033=1 QG2 VAL 77 - QB ARG 66 lone 8 85 - 9 - 2.1/3147=1 QD1 LEU 118 - QB ARG 366 poor 7 65 - 10 - 945/3.1=1 QD1 LEU 118 - QB ARG 66 poor 7 65 - 10 - ?HB3 LEU 73 - QB ARG 366 lone 2 100 - 2 - ?HB3 LEU 73 - QB ARG 66 lone 2 100 - 2 - Peak 2427 from c13no.peaks (0.75, 1.86, 30.54 ppm; 4.41 A): 4 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + QB ARG 66 OK 71 100 - 71 - 5.8=43, 5.0/941=10, ~947=7, 2431/2.5=6...(15) QD1 LEU 65 + QB ARG 366 OK 65 100 - 65 - 5.0/2447=9, 946/3.1=7, ~947=7, 2431/2.5=6...(23) QD2 LEU 89 + QB ARG 366 OK 32 93 - 34 - 6.5/2425=5, 7.4/2448=5, 6.5/3147=4, 946/3.1=3...(15) QD1 LEU 87 + QB ARG 366 OK 31 96 - 33 - 5.0/2448=9, 6.6/2425=5, 6.6/3147=3, 6.2/3139=3...(10) QD2 LEU 89 - QB ARG 66 OK 31 93 - 34 - 6.5/2425=5, 7.4/2448=5, 6.5/3147=4, 6.4/3139=2...(15) QD1 LEU 87 - QB ARG 66 OK 31 96 - 32 - 5.0/2448=9, 6.6/2425=5, 6.6/3147=3, 6.2/3139=3...(11) QD1 LEU 84 - QB ARG 366 OK 20 96 - 21 - 3027/3.1=6, 3003/6.5=2, 3027/6.3=2, 2413/2.1=2...(6) QD1 LEU 84 - QB ARG 66 OK 20 96 - 21 - 3027/3.3=6, 3003/7.0=2, 3027/6.2=2, 2413/2.1=2...(6) ?HB3 LEU 73 - QB ARG 366 OK 18 96 - 19 - 946/3.1=2, 2413/2.1=2, 2431/2.5=2, 957/4.0=2...(9) ?HB3 LEU 73 - QB ARG 66 OK 18 96 - 18 - 946/3.3=2, 2413/2.1=2, 2431/2.5=2, 957/4.0=2...(9) QD2 LEU 45 - QB ARG 366 poor 8 78 - 10 - 7.4/1626=1 QD2 LEU 45 - QB ARG 66 poor 8 78 - 10 - 7.4/1626=1 Peak 2428 from c13no.peaks (3.04, 1.86, 30.54 ppm; 3.83 A): 2 out of 8 assignments used, quality = 1.00: HD3 ARG 66 + QB ARG 66 OK 100 100 - 100 - 3.3=100 HD3 ARG 66 + QB ARG 366 OK 81 100 - 81 - 2419=13, 1.8/188=11, 2.5/2410=11, 2439/3.1=8...(32) HB3 PHE 47 - QB ARG 366 OK 24 99 - 24 - ~307=6, 2415/2.1=3, ~1974=3, ~103=2...(9) HB3 PHE 47 - QB ARG 66 OK 23 99 - 23 - ~307=6, 2415/2.1=3, ~1974=3, ~103=2...(10) HB3 PHE 92 - QB ARG 366 OK 17 97 - 18 - 1.8/188=3, 2415/2.1=2, 3233/6.3=2, ~2416=1...(9) HB3 PHE 92 - QB ARG 66 OK 17 97 - 17 - 1.8/188=2, 2415/2.1=2, 3233/5.8=2, ~2416=1...(8) HD2 ARG 78 - QB ARG 366 lone 6 78 - 7 - 6.4/1033=1 HD2 ARG 78 - QB ARG 66 lone 6 78 - 7 - 6.4/1033=1 Peak 2429 from c13no.peaks (1.12, 3.80, 60.81 ppm; 3.40 A): 4 out of 12 assignments used, quality = 0.80: QG2 VAL 88 + HA ARG 366 OK 48 100 - 48 - 3162/3.0=10, 2425/2.5=9, 2411/3.3=6, ~2767=5...(16) QG2 VAL 88 + HA ARG 66 OK 48 100 - 48 - 3162/3.0=10, 2425/2.5=9, 2411/3.3=6, ~2767=5...(14) ?HB3 LEU 73 + HA ARG 366 OK 14 99 - 14 - 955/3.6=4, 2425/2.5=3, 944/3.0=3, 2411/3.3=3 ?HB3 LEU 73 + HA ARG 66 OK 13 99 - 14 - 955/3.6=3, 2425/2.5=3, 944/3.0=3, 2411/3.3=3 QG2 VAL 88 - HA GLU 413 poor 9 57 - 16 - 3149/5.9=5, 3778/5.9=4, 3881/5.4=2 QG1 VAL 119 - HA ARG 366 poor 9 78 - 11 - 2425/2.5=2, 944/3.0=2, 2411/3.3=1, 955/3.6=1 QG1 VAL 119 - HA ARG 66 poor 9 78 - 11 - 2425/2.5=2, 944/3.0=1, 2411/3.3=1, 955/3.6=1 QG2 VAL 88 - HA GLU 113 poor 8 57 - 14 - 3149/6.3=4, 3778/6.3=3, 3881/5.4=2 QG1 VAL 119 - HA GLU 413 lone 2 38 - 6 - 3881/5.4=1 QG1 VAL 119 - HA GLU 113 lone 2 38 - 6 - 3881/5.4=1 ?HB3 LEU 73 - HA GLU 413 lone 2 55 - 3 - ?HB3 LEU 73 - HA GLU 113 lone 1 55 - 2 - Peak 2430 from c13no.peaks (0.90, 3.80, 60.81 ppm; 4.08 A): 4 out of 40 assignments used, quality = 0.93: QG1 VAL 88 + HA ARG 366 OK 65 100 - 66 - 2767/3.0=14, 2.1/2429=12, 3147/2.5=10, ~3162=9...(18) QG1 VAL 88 + HA ARG 66 OK 65 100 - 65 - 2767/3.0=14, 2.1/2429=12, 3147/2.5=10, ~3162=9...(16) QG2 ILE 100 + HA ARG 366 OK 25 100 - 25 - 1616=2, 2426/2.5=2, 2412/3.3=2, 945/3.0=2...(9) QG2 ILE 100 + HA ARG 66 OK 24 100 - 24 - 1616=2, 2426/2.5=2, 2412/3.3=2, 945/3.0=2...(9) HB3 LEU 96 - HA ARG 366 OK 15 92 - 17 - 909/2.5=2, 1.8/3340=1, 945/3.0=1, 3.0/182=1...(6) HB3 LEU 96 - HA ARG 66 OK 15 92 - 16 - 909/2.5=2, 1.8/3340=1, 945/3.0=1, 3.0/182=1...(6) QD2 LEU 118 - HA GLU 113 OK 15 53 - 28 - 3938=4, 2.1/3941=3, 3916/3.6=3, 3880/5.3=2...(10) QD2 LEU 118 - HA GLU 413 OK 15 53 - 28 - 3938=4, 2.1/3941=3, 3916/3.6=3, 3880/5.3=2...(10) QD1 ILE 100 - HA ARG 366 OK 14 71 - 20 - 2.1/3480=2, 2.1/183=2, 3.0/1616=1, 2426/2.5=1...(9) QD1 ILE 100 - HA ARG 66 OK 14 71 - 19 - 2.1/3480=2, 2.1/183=2, 3.0/1616=1, 2426/2.5=1...(8) QG1 VAL 88 - HA GLU 413 OK 14 58 - 24 - 2.1/2429=2, 3796/5.0=2, 3794/5.0=2, 3777/5.9=2...(8) QD2 LEU 118 - HA ARG 366 OK 13 97 - 13 - 2.1/3941=2, 3938=2, 945/3.0=1, 2426/2.5=1 QG1 VAL 88 - HA GLU 113 OK 13 58 - 22 - 3796/5.2=2, 2.1/2429=2, 3794/5.2=2, 1278/3.6=2...(8) QD2 LEU 86 - HA ARG 366 OK 12 92 - 14 - 8.0/2429=2, 2426/2.5=2, 945/3.0=1, 2412/3.3=1 QD2 LEU 118 - HA ARG 66 OK 12 97 - 12 - 2.1/3941=2, 3938=2, 945/3.0=1 QD2 LEU 86 - HA ARG 66 OK 12 92 - 13 - 8.0/2429=2, 2426/2.5=2, 945/3.0=1, 2412/3.3=1 QG2 ILE 100 - HA GLU 413 OK 12 57 - 21 - 1616=2, 3796/5.0=1, 3794/5.0=1, 3777/5.9=1...(9) QG2 ILE 100 - HA GLU 113 OK 11 57 - 20 - 1616=2, 3796/5.2=1, 3794/5.2=1, 1278/3.6=1...(8) QG1 VAL 77 - HA ARG 366 lone 8 100 - 8 - 2767/3.0=2, 3147/2.5=1 QD1 LEU 118 - HA ARG 366 poor 8 65 - 12 - 3941=1, 2.1/3938=1, 945/3.0=1 ?HB3 LEU 73 - HA GLU 413 poor 8 57 - 14 - 1278/3.6=2, 1272/3.0=2, 3880/5.3=1, 3743/5.3=1 QG1 VAL 77 - HA ARG 66 lone 8 100 - 8 - 2767/3.0=2, 3147/2.5=1 QD1 LEU 118 - HA ARG 66 poor 8 65 - 11 - 3941=1, 2.1/3938=1, 945/3.0=1 ?HB3 LEU 73 - HA GLU 113 poor 7 57 - 13 - 1278/3.6=2, 1272/2.9=2, 3880/5.3=1 QG2 VAL 77 - HA ARG 366 lone 7 85 - 8 - ~2767=1 QG2 VAL 77 - HA ARG 66 lone 6 85 - 7 - QD1 LEU 118 - HA GLU 113 poor 6 31 - 20 - 2.1/3938=3, 3941=3, 3921/3.6=2, 3880/5.3=1 QD1 LEU 118 - HA GLU 413 poor 6 31 - 20 - 2.1/3938=3, 3941=3, 3921/3.6=1 QD2 LEU 86 - HA GLU 413 poor 6 48 - 12 - 1278/3.6=1, 3796/5.0=1 QD2 LEU 86 - HA GLU 113 poor 5 48 - 11 - 1278/3.6=1 HB3 LEU 96 - HA GLU 413 poor 5 48 - 10 - HB3 LEU 96 - HA GLU 113 lone 5 48 - 10 - QD1 ILE 100 - HA GLU 413 poor 5 34 - 14 - 3.0/1616=1, 1272/3.0=1 QD1 ILE 100 - HA GLU 113 poor 5 34 - 13 - 1272/2.9=1, 3.0/1616=1 QG1 VAL 77 - HA GLU 413 lone 4 58 - 7 - QG1 VAL 77 - HA GLU 113 lone 4 58 - 7 - ?HB3 LEU 73 - HA ARG 366 lone 3 100 - 3 - ?HB3 LEU 73 - HA ARG 66 lone 3 100 - 3 - QG2 VAL 77 - HA GLU 413 lone 3 43 - 6 - QG2 VAL 77 - HA GLU 113 lone 3 43 - 6 - Peak 2431 from c13no.peaks (0.75, 3.80, 60.81 ppm; 3.99 A): 4 out of 24 assignments used, quality = 0.91: QD1 LEU 65 + HA ARG 366 OK 62 100 - 62 - 5.0/2445=6, 946/3.0=6, 2368=6, ~947=5...(24) QD1 LEU 65 + HA ARG 66 OK 60 100 - 60 - 6.3=26, 946/3.0=7, ~947=6, 2427/2.5=6...(12) QD2 LEU 89 + HA ARG 366 OK 24 93 - 26 - 6.5/2429=3, 2427/2.5=3, 946/3.0=2, 4.8/2446=2...(13) QD2 LEU 89 + HA ARG 66 OK 23 93 - 24 - 6.5/2429=3, 2427/2.5=2, 946/3.0=2, 4.8/2446=2...(11) QD1 LEU 87 - HA ARG 366 OK 20 96 - 21 - 6.6/2429=3, 2427/2.5=3, 946/3.0=2, 3095/3.6=2...(6) QD1 LEU 87 - HA ARG 66 OK 19 96 - 20 - 6.6/2429=3, 2427/2.5=2, 946/3.0=2, 3095/3.6=1...(6) QD1 LEU 84 - HA ARG 366 OK 18 96 - 19 - 3027/3.0=5, 3027/5.8=2, 2427/2.5=2, 3003/6.9=2...(6) QD1 LEU 65 - HA GLU 413 OK 18 58 - 30 - 2368=3, 1279/3.6=3, 1273/3.0=2, 3795/5.0=2...(12) ?HB3 LEU 73 - HA ARG 366 OK 17 96 - 18 - 946/3.0=2, 2427/2.5=2, 957/3.6=2, 2413/3.3=2...(8) QD1 LEU 84 - HA ARG 66 OK 17 96 - 18 - 3027/3.0=5, 3027/5.8=2, 2427/2.5=2, 3003/7.0=1...(6) QD1 LEU 65 - HA GLU 113 OK 17 58 - 29 - 2368=3, 1279/3.6=3, 1273/2.9=2, 3744/5.4=2...(12) ?HB3 LEU 73 - HA ARG 66 OK 16 96 - 17 - 946/3.0=2, 2427/2.5=2, 957/3.6=2, 2413/3.3=2...(6) ?HB3 LEU 73 - HA GLU 413 OK 16 52 - 31 - 1279/3.6=6, 1273/3.0=5, 3744/5.3=4, 3793/5.0=3...(9) ?HB3 LEU 73 - HA GLU 113 OK 15 52 - 29 - 1279/3.6=6, 1273/2.9=5, 3744/5.4=4, 3795/5.2=3...(9) QD1 LEU 87 - HA GLU 413 poor 8 51 - 15 - 1279/3.6=2, 3795/5.0=2, 3776/5.9=2, 3793/5.0=2...(6) QD1 LEU 87 - HA GLU 113 poor 7 51 - 14 - 1279/3.6=2, 3795/5.2=1, 3744/5.4=1, 3793/5.2=1...(6) QD2 LEU 89 - HA GLU 413 poor 7 49 - 14 - 1279/3.6=1, 3795/5.0=1, 3793/5.0=1, 3744/5.3=1...(6) QD2 LEU 45 - HA ARG 366 lone 7 78 - 8 - QD2 LEU 89 - HA GLU 113 poor 6 49 - 13 - 1279/3.6=1, 3795/5.2=1, 3744/5.4=1, 3793/5.2=1...(6) QD2 LEU 45 - HA ARG 66 lone 6 78 - 8 - QD1 LEU 84 - HA GLU 413 poor 6 51 - 11 - 1279/3.6=1, 3744/5.3=1 QD1 LEU 84 - HA GLU 113 poor 6 51 - 11 - 1279/3.6=1, 3744/5.4=1 QD2 LEU 45 - HA GLU 413 lone 2 38 - 4 - QD2 LEU 45 - HA GLU 113 lone 2 38 - 4 - Peak 2432 from c13no.peaks (7.39, 1.59, 30.54 ppm; 5.06 A): 4 out of 10 assignments used, quality = 1.00: H GLU 67 + QG ARG 66 OK 100 100 - 100 - 4.2=100 H GLU 67 + QG ARG 366 OK 84 100 - 84 - 210/4.1=19, 952/2.1=13, 4.6/2443=12, 4.0/2410=12...(31) QE PHE 47 + QG ARG 366 OK 52 87 - 59 - 2.2/307=13, 319/7.0=6, 2437/2.1=5, 209/4.1=4...(24) QE PHE 47 + QG ARG 66 OK 51 87 - 58 - 2.2/307=13, 319/6.7=6, 2437/2.1=5, 308/2.5=4...(24) HH2 TRP 72 - QG ARG 366 OK 28 97 - 29 - 2437/2.1=3, 2438/3.3=2, 209/4.1=2, 2434/2.5=2...(10) HH2 TRP 72 - QG ARG 66 OK 24 97 - 25 - 2437/2.1=3, 2438/3.3=2, 209/4.3=2, 2434/2.5=2...(9) HZ2 TRP 72 - QG ARG 366 OK 24 78 - 30 - ~2437=2, 2437/2.1=2, 191/6.4=2, 138/6.1=2...(16) HZ2 TRP 72 - QG ARG 66 OK 21 78 - 27 - ~2437=2, 2437/2.1=2, 138/6.0=2, 209/4.3=2...(15) H ILE 100 - QG ARG 366 OK 11 71 - 16 - 4.0/2412=3, 3.0/423=2, 4.0/429=2, 4.5/3473=1 H ILE 100 - QG ARG 66 OK 11 71 - 15 - 4.0/2412=2, 3.0/423=2, 4.0/429=1, 4.5/3473=1 Peak 2433 from c13no.peaks (6.85, 3.04, 43.48 ppm; 5.49 A): 0 out of 4 assignments used, low quality = 0.40: HE22 GLN 64 - HD3 ARG 366 OK 24 89 - 27 - 2435/1.8=21, 5.8/2421=4, 8.3/2421=2 HE22 GLN 64 - HD3 ARG 66 OK 21 89 - 24 - 2435/1.8=18, 5.8/2421=2, 8.3/2421=2 HE22 GLN 64 - HD2 ARG 378 lone 1 57 - 2 - HE22 GLN 64 - HD2 ARG 78 lone 1 57 - 2 - Peak 2434 from c13no.peaks (7.40, 3.04, 43.48 ppm; 5.47 A): 2 out of 12 assignments used, quality = 0.95: H GLU 67 + HD3 ARG 66 OK 83 98 - 85 - 6.4=61, 952/3.3=17, 210/6.0=15, 953/2.5=14...(16) H GLU 67 + HD3 ARG 366 OK 72 98 - 73 - 210/6.2=13, 4.6/2439=13, 952/3.2=13, 4.0/2428=12...(20) QE PHE 47 - HD3 ARG 366 OK 31 63 - 49 - ~307=10, 2.2/298=5, 2432/2.5=5, 2437/3.2=5...(17) QE PHE 47 - HD3 ARG 66 OK 30 63 - 49 - ~307=10, 2.2/298=5, 2432/2.5=5, 2437/3.3=5...(18) HH2 TRP 72 - HD3 ARG 366 OK 20 100 - 20 - 2437/3.2=3, 2432/2.5=3, 2436/1.8=3, 2438/5.2=2...(10) HH2 TRP 72 - HD3 ARG 66 OK 19 100 - 19 - 2437/3.3=3, 2436/1.8=2, 2432/2.5=2, 2438/4.6=2...(9) H GLU 67 - HD2 ARG 378 lone 6 67 - 9 - 217/6.3=2 H GLU 67 - HD2 ARG 78 lone 6 67 - 9 - 217/6.4=2 QE PHE 47 - HD2 ARG 378 poor 5 37 - 14 - ~299=4, 2.2/298=2, 4.4/63=1, 6.7/743=1 QE PHE 47 - HD2 ARG 78 poor 5 37 - 14 - ~299=4, 2.2/298=2, 4.4/63=1, 6.7/743=1 HH2 TRP 72 - HD2 ARG 378 lone 2 71 - 3 - HH2 TRP 72 - HD2 ARG 78 lone 2 71 - 3 - Peak 2435 from c13no.peaks (6.85, 3.09, 43.48 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.40: HE22 GLN 64 - HD2 ARG 366 OK 24 89 - 27 - 2433/1.8=21, 5.8/2422=3, 8.3/2422=2 HE22 GLN 64 - HD2 ARG 66 OK 21 89 - 24 - 2433/1.8=18, 5.8/2422=2, 8.3/2422=2 HE22 GLN 64 - HD2 ARG 378 lone 1 54 - 2 - HE22 GLN 64 - HD2 ARG 78 lone 1 54 - 2 - Peak 2436 from c13no.peaks (7.39, 3.09, 43.48 ppm; 5.47 A): 2 out of 16 assignments used, quality = 0.97: H GLU 67 + HD2 ARG 66 OK 86 100 - 86 - 6.4=61, 952/3.3=17, 210/6.0=15, 953/2.5=14...(18) H GLU 67 + HD2 ARG 366 OK 77 100 - 77 - 210/6.2=13, 952/3.2=13, 4.0/188=12, 4.6/940=11...(22) QE PHE 47 - HD2 ARG 66 OK 35 76 - 46 - ~307=10, 2432/2.5=5, 2437/3.3=5, ~298=5...(15) QE PHE 47 - HD2 ARG 366 OK 35 76 - 46 - ~307=10, 2432/2.5=5, 2437/3.2=5, ~298=5...(15) HH2 TRP 72 - HD2 ARG 366 OK 21 99 - 21 - 2437/3.2=3, 2434/1.8=3, 2432/2.5=3, 2438/5.2=2...(9) HH2 TRP 72 - HD2 ARG 66 OK 19 99 - 19 - 2434/1.8=3, 2437/3.3=3, 2432/2.5=2, 2438/4.6=2...(8) HZ2 TRP 72 - HD2 ARG 366 OK 14 65 - 21 - 2432/2.5=2, ~2434=2, 2437/3.2=2, ~2437=2...(8) HZ2 TRP 72 - HD2 ARG 66 OK 13 65 - 20 - 2432/2.5=2, ~2434=2, 2437/3.3=2, ~2432=2...(8) H GLU 67 - HD2 ARG 378 lone 6 67 - 8 - 217/6.3=2 H GLU 67 - HD2 ARG 78 lone 5 67 - 8 - 217/6.4=2 QE PHE 47 - HD2 ARG 378 lone 4 44 - 9 - ~299=4 QE PHE 47 - HD2 ARG 78 lone 4 44 - 8 - ~299=4 HH2 TRP 72 - HD2 ARG 378 lone 2 66 - 3 - HH2 TRP 72 - HD2 ARG 78 lone 2 66 - 3 - HZ2 TRP 72 - HD2 ARG 378 lone 2 37 - 5 - 194/3060=1, 194/3060=1 HZ2 TRP 72 - HD2 ARG 78 lone 2 37 - 5 - 194/3060=1, 194/3060=1 Peak 2437 from c13no.peaks (7.39, 1.86, 30.54 ppm; 3.95 A): 2 out of 8 assignments used, quality = 0.99: H GLU 67 + QB ARG 66 OK 98 100 - 98 - 4.0=95, 210/3.3=17, 953/2.1=10, 951/5.3=6...(19) H GLU 67 + QB ARG 366 OK 71 100 - 71 - 210/3.1=16, 952=13, 4.6/2447=8, 3.6/182=8...(26) QE PHE 47 - QB ARG 66 OK 31 76 - 41 - ~307=6, 319/5.8=4, 209/3.3=3, 2432/2.1=3...(19) QE PHE 47 - QB ARG 366 OK 31 76 - 41 - ~307=6, 209/3.1=3, 319/6.3=3, 2432/2.1=3...(21) HH2 TRP 72 - QB ARG 366 OK 20 99 - 20 - 209/3.1=2, 2438/2.5=2, 2432/2.1=2, 205/6.3=1...(7) HH2 TRP 72 - QB ARG 66 OK 17 99 - 17 - 209/3.3=2, 2438/2.5=2, 205/5.8=1, 2432/2.1=1 HZ2 TRP 72 - QB ARG 366 OK 13 65 - 19 - 209/3.1=2, 2432/2.1=1, 138/5.2=1, 2438/2.5=1...(6) HZ2 TRP 72 - QB ARG 66 OK 12 65 - 18 - 209/3.3=1, 2432/2.1=1, 191/5.8=1, 138/5.5=1 Peak 2438 from c13no.peaks (7.39, 3.80, 60.81 ppm; 4.44 A): 2 out of 16 assignments used, quality = 1.00: H GLU 67 + HA ARG 66 OK 100 100 - 100 - 3.6=100 H GLU 67 + HA ARG 366 OK 77 100 - 77 - 210/3.0=20, 952/2.5=12, 111=9, 4.0/182=8...(33) QE PHE 47 - HA ARG 366 OK 34 76 - 44 - ~307=6, 2.2/103=4, 319/6.3=4, 209/3.0=4...(19) QE PHE 47 - HA ARG 66 OK 33 76 - 43 - ~307=6, 2.2/103=4, 319/6.3=4, 2437/2.5=4...(18) HH2 TRP 72 - HA ARG 366 OK 23 99 - 23 - 2437/2.5=3, 209/3.0=3, 2432/3.3=2, 205/6.3=2...(10) HH2 TRP 72 - HA ARG 66 OK 20 99 - 20 - 2437/2.5=2, 209/3.0=2, 205/6.3=2, 2432/3.3=1...(7) HZ2 TRP 72 - HA ARG 366 OK 14 65 - 22 - 209/3.0=2, 2437/2.5=2, ~2437=2, 2432/3.3=1...(9) HZ2 TRP 72 - HA ARG 66 OK 12 65 - 19 - 209/3.0=2, 2437/2.5=2, 138/5.4=1, ~2437=1...(7) H GLU 67 - HA GLU 413 poor 8 57 - 14 - 111=2, 4.6/211=1, 4.0/185=1, 4.2/2417=1 H GLU 67 - HA GLU 113 poor 8 57 - 14 - 111=2, 4.6/211=1, 4.0/185=1, 4.2/2417=1 QE PHE 47 - HA GLU 413 poor 5 37 - 13 - 311/5.9=3, 313/5.0=2, ~321=2, 2.2/103=1 QE PHE 47 - HA GLU 113 poor 4 37 - 12 - 311/6.3=2, 313/5.2=2, ~321=2, 2.2/103=1 HH2 TRP 72 - HA GLU 113 lone 2 56 - 3 - HH2 TRP 72 - HA GLU 413 lone 2 56 - 3 - HZ2 TRP 72 - HA GLU 113 lone 1 31 - 2 - HZ2 TRP 72 - HA GLU 413 lone 1 31 - 2 - Peak 2439 from c13no.peaks (8.68, 3.04, 43.48 ppm; 4.75 A): 2 out of 8 assignments used, quality = 0.96: H ARG 66 + HD3 ARG 366 OK 82 100 - 83 - 940/1.8=16, 2447/3.2=16, 2443/2.5=16, 3.3/2428=11...(24) H ARG 66 + HD3 ARG 66 OK 76 100 - 77 - 6.0=49, 941/3.3=18, 942/2.5=15, 940/1.8=14...(12) H GLU 81 - HD3 ARG 366 OK 10 65 - 15 - 2441/1.8=3, 2443/2.5=2, 2447/3.2=2, 4.4/2419=2...(6) H GLU 81 - HD3 ARG 66 OK 10 65 - 15 - 2441/1.8=3, 2443/2.5=2, 2447/3.3=2, 4.4/2419=2...(6) H GLU 81 - HD2 ARG 378 poor 8 39 - 22 - 1044=3, 1048/3.6=3, 337/6.0=2, 7.6/1067=2...(10) H GLU 81 - HD2 ARG 78 poor 8 39 - 20 - 1044=3, 1048/3.5=2, 337/6.1=2, 7.3/2839=2...(10) H ARG 66 - HD2 ARG 378 lone 4 70 - 5 - H ARG 66 - HD2 ARG 78 lone 4 70 - 5 - Peak 2440 from c13no.peaks (8.99, 3.04, 43.48 ppm; 4.90 A): 0 out of 4 assignments used, low quality = 0.25: H VAL 88 - HD3 ARG 366 OK 14 57 - 24 - 2448/3.2=16, ~3139=4, 2448/2428=2 H VAL 88 - HD3 ARG 66 OK 13 57 - 23 - 2448/3.3=16, ~3139=4, 2448/2428=2 H VAL 88 - HD2 ARG 378 lone 2 34 - 7 - 7.6/2809=2 H VAL 88 - HD2 ARG 78 lone 2 34 - 6 - 7.6/2809=2 Peak 2441 from c13no.peaks (8.69, 3.09, 43.48 ppm; 4.96 A): 2 out of 8 assignments used, quality = 0.97: H ARG 66 + HD2 ARG 366 OK 86 97 - 88 - 2439/1.8=17, 2443/2.5=17, 2447/3.2=17, 940=15...(29) H ARG 66 + HD2 ARG 66 OK 80 97 - 82 - 6.0=56, 941/3.3=18, 2439/1.8=16, 942/2.5=15...(15) H GLU 81 - HD2 ARG 366 OK 20 78 - 26 - 3.6/285=3, 4.6/1054=2, 4.4/290=2, 2443/2.5=2...(12) H GLU 81 - HD2 ARG 66 OK 20 78 - 26 - 3.6/285=3, 4.4/290=2, 4.6/1054=2, 2443/2.5=2...(12) H GLU 81 - HD2 ARG 378 OK 16 46 - 35 - 3.6/285=3, 4.7/1039=3, 1048/3.6=3, 1044=3...(15) H GLU 81 - HD2 ARG 78 OK 15 46 - 32 - 1044=3, 3.6/285=3, 1048/3.5=3, 4.7/1039=3...(15) H ARG 66 - HD2 ARG 378 lone 4 63 - 6 - H ARG 66 - HD2 ARG 78 lone 4 63 - 6 - Peak 2442 from c13no.peaks (9.00, 3.09, 43.48 ppm; 5.24 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2443 from c13no.peaks (8.69, 1.59, 30.54 ppm; 4.35 A): 2 out of 4 assignments used, quality = 1.00: H ARG 66 + QG ARG 66 OK 97 97 - 100 - 4.3=100 H ARG 66 + QG ARG 366 OK 83 97 - 86 - 2447/2.1=18, 942=15, 940/2.5=12, 2439/2.5=12...(34) H GLU 81 - QG ARG 366 OK 11 78 - 14 - 2441/2.5=2, 2447/2.1=2, 3.6/2417=2, 4.4/2410=2...(6) H GLU 81 - QG ARG 66 OK 11 78 - 14 - 2441/2.5=2, 2447/2.1=2, 3.6/2417=2, 4.4/2410=2...(6) Peak 2444 from c13no.peaks (9.00, 1.59, 30.54 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2445 from c13no.peaks (8.69, 3.80, 60.81 ppm; 3.77 A): 2 out of 8 assignments used, quality = 0.99: H ARG 66 + HA ARG 66 OK 97 97 - 100 - 3.0=100 H ARG 66 + HA ARG 366 OK 72 97 - 74 - 2447/2.5=13, 210/3.6=12, 211=10, 2443/3.3=9...(31) H GLU 81 - HA ARG 366 OK 11 78 - 14 - 2447/2.5=2, 4.4/182=1, 2443/3.3=1, 4.4/739=1 H GLU 81 - HA ARG 66 OK 10 78 - 13 - 2447/2.5=2, 4.4/182=1, 2443/3.3=1, 2441/4.6=1 H ARG 66 - HA GLU 413 poor 10 53 - 18 - 211=3, 3831/3.0=2, 3830/3.0=2, 3.3/185=1 H ARG 66 - HA GLU 113 poor 9 53 - 18 - 211=2, 3831/3.0=2, 3830/3.0=2, 3.3/185=1 H GLU 81 - HA GLU 413 poor 7 38 - 18 - 3830/3.0=4, 3831/3.0=3 H GLU 81 - HA GLU 113 poor 7 38 - 17 - 3830/3.0=4, 3831/3.0=3, 1051/3.6=1 Peak 2446 from c13no.peaks (8.52, 3.80, 60.81 ppm; 4.09 A): 9 out of 20 assignments used, quality = 0.91: H LEU 68 + HA ARG 66 OK 40 99 - 40 - 6.9=21, 217/3.6=10, 2477/7.0=3, 973/5.5=2...(7) H LEU 68 + HA ARG 366 OK 37 99 - 38 - 217/3.6=8, 4.6/2438=4, 6.5/182=3, 7.9/2445=2...(16) H LEU 89 + HA ARG 366 OK 25 95 - 26 - 4.3/2429=7, 4.3/2430=3, 217/3.6=2, ~212=2...(9) H LEU 89 + HA ARG 66 OK 23 95 - 25 - 4.3/2429=7, 4.3/2430=3, 217/3.6=2, ~212=2...(8) H ALA 116 + HA GLU 113 OK 19 48 - 39 - 634/2.9=6, 2.9/1623=4, ~1663=4, 3805/5.4=4...(15) H ALA 116 + HA GLU 413 OK 19 48 - 39 - 634/3.0=6, 2.9/1623=4, ~1663=4, 3805/5.3=4...(17) H SER 79 + HA ARG 366 OK 15 83 - 18 - 1033/2.5=4, 217/3.6=3, 1032/6.9=2, 4.6/333=1 H SER 79 + HA ARG 66 OK 13 83 - 16 - 1033/2.5=4, 217/3.6=2, 1032/7.0=2, 4.6/333=1 H ALA 116 + HA ARG 366 OK 10 92 - 11 - 217/3.6=1 H ALA 116 - HA ARG 66 lone 9 92 - 10 - H LEU 89 - HA GLU 413 poor 9 50 - 18 - 3805/5.3=2, 3813/5.9=2, 3811/5.9=2, 544/3.0=2...(6) H LEU 89 - HA GLU 113 poor 9 50 - 17 - 3805/5.4=2, 3813/6.3=2, 3811/6.3=2, 544/2.9=2 H GLN 101 - HA ARG 366 lone 7 73 - 9 - 5.2/3480=1, 4.3/2430=1 H GLN 101 - HA ARG 66 lone 7 73 - 9 - 5.2/3480=1, 4.3/2430=1 H LEU 68 - HA GLU 413 poor 6 55 - 11 - 544/3.0=1, 3805/5.3=1 H LEU 68 - HA GLU 113 poor 6 55 - 11 - 544/2.9=1, 3805/5.4=1 H GLN 101 - HA GLU 413 lone 3 35 - 9 - 544/3.0=1 H GLN 101 - HA GLU 113 lone 3 35 - 8 - H SER 79 - HA GLU 413 lone 3 41 - 6 - 1031/4.0=1 H SER 79 - HA GLU 113 lone 2 41 - 6 - 1031/3.6=1 Peak 2447 from c13no.peaks (8.69, 1.86, 30.54 ppm; 3.55 A): 2 out of 4 assignments used, quality = 0.99: H ARG 66 + QB ARG 66 OK 97 97 - 100 - 3.3=100 H ARG 66 + QB ARG 366 OK 75 97 - 77 - 941=14, 2443/2.1=10, 210/4.0=9, 2445/2.5=9...(35) H GLU 81 - QB ARG 366 poor 9 78 - 12 - 3.6/282=2, 2445/2.5=1, 4.4/2850=1, 2443/2.1=1 H GLU 81 - QB ARG 66 poor 9 78 - 11 - 3.6/282=2, 2445/2.5=1, 4.4/2850=1, 2443/2.1=1 Peak 2448 from c13no.peaks (8.99, 1.86, 30.54 ppm; 4.88 A): 0 out of 2 assignments used, low quality = 0.44: H VAL 88 - QB ARG 366 OK 25 57 - 45 - 2440/3.2=14, 3.9/2425=12, 3.9/3147=9, 3.0/3139=6...(10) H VAL 88 - QB ARG 66 OK 25 57 - 44 - 2440/3.3=13, 3.9/2425=12, 3.9/3147=9, 3.0/3139=6...(10) Peak 2449 from c13no.peaks (2.38, 2.25, 35.40 ppm; 2.42 A): 1 out of 18 assignments used, quality = 1.00: HG2 GLU 67 + HG3 GLU 67 OK 100 100 - 100 - 1.8=100 HG2 GLU 67 - HG3 GLU 367 OK 27 100 - 27 - 1360=7, 2.5/2450=3, 1361/2.5=3, ~1360=2...(10) HB2 PRO 58 - HG3 GLU 367 lone 4 87 - 4 - HB2 PRO 58 - HG3 GLU 67 lone 4 87 - 4 - HG2 GLN 101 - HG3 GLU 367 lone 3 100 - 3 - HG2 GLN 101 - HG3 GLU 67 lone 3 100 - 3 - HG2 GLU 85 - HG3 GLU 367 lone 2 92 - 2 - HG2 GLU 85 - HG3 GLU 67 lone 2 92 - 2 - HG2 GLU 114 - HG3 GLU 367 lone 2 92 - 2 - HG2 GLU 114 - HG3 GLU 67 lone 2 92 - 2 - HG3 GLU 60 - HG3 GLU 367 lone 2 81 - 2 - HG3 GLU 60 - HG3 GLU 67 lone 2 81 - 2 - HG2 GLU 76 - HG3 GLU 367 lone 1 96 - 1 - HG2 GLU 76 - HG3 GLU 67 lone 1 96 - 1 - QG GLN 105 - HG3 GLU 367 lone 1 71 - 1 - QG GLN 105 - HG3 GLU 67 lone 1 71 - 1 - HB2 PRO 98 - HG3 GLU 367 lone 0 73 - 1 - HB2 PRO 98 - HG3 GLU 67 lone 0 73 - 1 - Peak 2450 from c13no.peaks (2.12, 2.25, 35.40 ppm; 2.87 A): 1 out of 32 assignments used, quality = 1.00: QB GLU 67 + HG3 GLU 67 OK 100 100 - 100 - 2.5=100 QB GLU 67 - HG3 GLU 367 OK 42 100 - 43 - 2.5/2449=5, 2461=5, 1361/1.8=5, 3.4/2468=4...(19) QB GLN 71 - HG3 GLU 367 OK 16 85 - 18 - 3.9/2467=4, 3.9/2469=4, 2.5/2452=3, ~2455=2...(7) QB GLN 71 - HG3 GLU 67 OK 15 85 - 18 - 3.9/2467=4, 3.9/2469=4, 2.5/2452=3, ~2455=2...(7) HB3 GLN 64 - HG3 GLU 367 OK 14 85 - 16 - 1361/1.8=2, 3.0/2453=2, ~2454=2, 3.0/2452=1...(6) HB3 GLN 64 - HG3 GLU 67 OK 13 85 - 16 - 1361/1.8=2, 3.0/2453=2, ~2454=2, 3.0/2452=1...(6) QB GLU 85 - HG3 GLU 367 lone 6 100 - 6 - HB2 GLU 60 - HG3 GLU 367 lone 6 100 - 6 - QB GLU 85 - HG3 GLU 67 lone 6 100 - 6 - HB2 GLU 60 - HG3 GLU 67 lone 6 100 - 5 - HB2 LEU 118 - HG3 GLU 367 lone 5 100 - 5 - HB2 LEU 118 - HG3 GLU 67 lone 5 100 - 5 - QB GLU 114 - HG3 GLU 367 lone 4 99 - 4 - QB GLU 114 - HG3 GLU 67 lone 4 99 - 4 - QB GLN 59 - HG3 GLU 367 lone 4 96 - 4 - HG3 PRO 40 - HG3 GLU 367 lone 4 97 - 4 - QB GLN 59 - HG3 GLU 67 lone 4 96 - 4 - HG3 PRO 40 - HG3 GLU 67 lone 3 97 - 3 - HB2 PRO 112 - HG3 GLU 367 lone 1 73 - 2 - HB2 PRO 112 - HG3 GLU 67 lone 1 73 - 2 - QG GLU 90 - HG3 GLU 367 lone 1 87 - 2 - QG GLU 90 - HG3 GLU 67 lone 1 87 - 2 - QB GLN 105 - HG3 GLU 367 lone 1 65 - 2 - QB GLN 105 - HG3 GLU 67 lone 1 65 - 1 - HG3 PRO 98 - HG3 GLU 367 lone 1 83 - 1 - HG3 PRO 98 - HG3 GLU 67 lone 1 83 - 1 - HG2 PRO 109 - HG3 GLU 367 lone 1 90 - 1 - HG2 PRO 109 - HG3 GLU 67 lone 1 90 - 1 - HG3 PRO 97 - HG3 GLU 367 lone 1 78 - 1 - HG3 PRO 97 - HG3 GLU 67 lone 1 78 - 1 - HG3 MET 83 - HG3 GLU 367 lone 0 63 - 1 - HG3 MET 83 - HG3 GLU 67 lone 0 63 - 1 - Peak 2451 from c13no.peaks (0.97, 2.25, 35.40 ppm; 5.04 A): 4 out of 10 assignments used, quality = 0.93: QD2 LEU 68 + HG3 GLU 67 OK 66 99 - 67 - 7.7=28, ~2458=10, 2457/1.8=10, 2534/5.2=9...(13) QD2 LEU 68 + HG3 GLU 367 OK 62 99 - 62 - 2457/1.8=9, ~2458=9, 2534/5.3=9, 196/7.0=6...(19) HG LEU 65 + HG3 GLU 367 OK 30 100 - 30 - 2457/1.8=5, 956/5.0=4, 2463/2.5=4, 8.1/2468=3...(10) HG LEU 65 + HG3 GLU 67 OK 27 100 - 27 - 2457/1.8=5, 8.1/2468=5, 2463/2.5=3, 6.8/2453=3...(8) QG2 VAL 119 - HG3 GLU 367 OK 24 99 - 24 - 2457/1.8=3, 2463/2.5=2, 6.6/1486=2, 956/5.0=2...(7) QG2 VAL 119 - HG3 GLU 67 OK 23 99 - 23 - 2457/1.8=3, 2463/2.5=2, 956/4.8=2, 6.6/1486=2...(6) ?HB3 LEU 73 - HG3 GLU 367 OK 23 100 - 23 - 2457/1.8=4, 956/5.0=3, 2463/2.5=3, 970/5.3=3...(9) ?HB3 LEU 73 - HG3 GLU 67 OK 21 100 - 21 - 2457/1.8=4, 956/4.8=3, 2463/2.5=3, 970/5.2=2...(9) QD2 LEU 87 - HG3 GLU 367 lone 6 71 - 8 - 956/5.0=1 QD2 LEU 87 - HG3 GLU 67 lone 5 71 - 8 - 956/4.8=1 Peak 2452 from c13no.peaks (2.71, 2.25, 35.40 ppm; 4.54 A): 6 out of 10 assignments used, quality = 0.93: HG2 GLN 71 + HG3 GLU 367 OK 52 99 - 52 - 3.5/2467=12, 3.5/2469=10, 2455/1.8=10, ~2471=8...(15) HG2 GLN 71 + HG3 GLU 67 OK 51 99 - 52 - 3.5/2467=12, 3.5/2469=10, 2455/1.8=10, ~2471=8...(15) HG2 GLN 64 + HG3 GLU 367 OK 30 93 - 32 - 2455/1.8=7, 3.9/2453=5, 3.0/2450=2, 1345/2.5=2...(14) HG2 GLN 64 + HG3 GLU 67 OK 29 93 - 31 - 2455/1.8=6, 3.9/2453=5, 3.0/2450=2, 1345/2.5=2...(14) HB3 ASP 120 + HG3 GLU 367 OK 22 99 - 22 - 1486=4, 1485/3.8=3, 2455/1.8=3, 1.8/1489=3...(8) HB3 ASP 120 + HG3 GLU 67 OK 21 99 - 21 - 1486=4, 2455/1.8=3, 1485/4.0=3, 1.8/1489=3...(8) HA ARG 44 - HG3 GLU 367 lone 8 81 - 10 - 5.4/1820=1, 6.5/653=1, 2455/1.8=1 HA ARG 44 - HG3 GLU 67 lone 8 81 - 9 - 5.4/1820=1, 6.5/653=1, 2455/1.8=1 QB PRO 40 - HG3 GLU 367 lone 6 73 - 8 - 2455/1.8=1 QB PRO 40 - HG3 GLU 67 lone 6 73 - 8 - 2455/1.8=1 Peak 2453 from c13no.peaks (4.12, 2.25, 35.40 ppm; 4.41 A): 6 out of 16 assignments used, quality = 0.79: HA GLN 64 + HG3 GLU 367 OK 34 100 - 34 - 2454/1.8=8, 214/5.0=4, 3.9/2452=3, 2466/2.5=3...(15) HA GLN 64 + HG3 GLU 67 OK 32 100 - 32 - 2454/1.8=8, 214/4.8=4, 3.9/2452=3, 2466/2.5=3...(13) HA ALA 63 + HG3 GLU 367 OK 22 87 - 25 - 2454/1.8=4, 2319/8.0=4, 2.1/2459=3, 214/5.0=3...(10) HA ALA 63 + HG3 GLU 67 OK 21 87 - 24 - 2454/1.8=4, 2319/8.1=3, 2.1/2459=3, 214/4.8=3...(10) HA ARG 74 + HG3 GLU 367 OK 14 95 - 15 - 2454/1.8=3, ~2482=2, 3.4/2459=2, ~2456=1...(7) HA ARG 74 + HG3 GLU 67 OK 13 95 - 14 - 2454/1.8=3, ~2482=2, 3.4/2459=2, ~2456=1...(6) HD2 PRO 58 - HG3 GLU 367 poor 10 63 - 15 - 214/5.0=1, 3.0/2449=1 HD2 PRO 58 - HG3 GLU 67 poor 9 63 - 14 - 214/4.8=1, 3.0/2449=1 HA ALA 102 - HG3 GLU 367 lone 6 95 - 6 - 2454/1.8=2 HA ALA 102 - HG3 GLU 67 lone 6 95 - 6 - 2454/1.8=2 HA TYR 52 - HG3 GLU 367 lone 5 87 - 6 - HA TYR 52 - HG3 GLU 67 lone 5 87 - 5 - HD2 PRO 112 - HG3 GLU 367 lone 4 93 - 5 - HD2 PRO 112 - HG3 GLU 67 lone 4 93 - 5 - HA PHE 50 - HG3 GLU 367 lone 2 78 - 3 - HA PHE 50 - HG3 GLU 67 lone 2 78 - 3 - Peak 2454 from c13no.peaks (4.12, 2.37, 35.40 ppm; 4.36 A): 6 out of 16 assignments used, quality = 0.85: HA GLN 64 + HG2 GLU 367 OK 41 100 - 41 - 3.6/2478=9, 2453/1.8=7, 3.9/2455=4, 214/5.0=4...(17) HA GLN 64 + HG2 GLU 67 OK 39 100 - 40 - 3.6/2478=9, 2453/1.8=6, 3.9/2455=4, 214/4.8=4...(15) HA ALA 63 + HG2 GLU 367 OK 22 76 - 30 - 2453/1.8=4, 6.8/2478=4, 2.1/2456=4, 2319/8.0=3...(14) HA ALA 63 + HG2 GLU 67 OK 22 76 - 29 - 6.8/2478=4, 2453/1.8=4, 2.1/2456=4, 214/4.8=3...(12) HA ARG 74 + HG2 GLU 367 OK 16 99 - 16 - 2453/1.8=3, 6.4/2458=2, ~2482=2, 3.4/2456=2...(7) HA ARG 74 + HG2 GLU 67 OK 15 99 - 16 - 2453/1.8=3, ~2482=2, 6.4/2458=2, 3.4/2456=2...(7) HA ALA 102 - HG2 GLU 367 lone 10 99 - 10 - 1588=1, 2453/1.8=1 HA ALA 102 - HG2 GLU 67 lone 10 99 - 10 - 1588=1, 2453/1.8=1 HD2 PRO 112 - HG2 GLU 367 lone 5 98 - 5 - HD2 PRO 112 - HG2 GLU 67 lone 4 98 - 4 - HA TYR 52 - HG2 GLU 367 lone 4 76 - 5 - HA TYR 52 - HG2 GLU 67 lone 3 76 - 5 - HA GLU 99 - HG2 GLU 367 lone 3 65 - 4 - HA GLU 99 - HG2 GLU 67 lone 2 65 - 4 - HA PHE 50 - HG2 GLU 367 lone 2 89 - 2 - HA PHE 50 - HG2 GLU 67 lone 2 89 - 2 - Peak 2455 from c13no.peaks (2.71, 2.37, 35.40 ppm; 4.25 A): 6 out of 10 assignments used, quality = 0.93: HG2 GLN 71 + HG2 GLU 367 OK 52 99 - 52 - 3.5/2471=11, 3.5/2473=10, 2452/1.8=8, ~2467=7...(14) HG2 GLN 71 + HG2 GLU 67 OK 51 99 - 52 - 3.5/2471=11, 3.5/2473=10, 2452/1.8=8, ~2467=7...(14) HG2 GLN 64 + HG2 GLU 367 OK 36 93 - 39 - 5.5/2478=6, 3.9/2454=5, 3.5/914=4, 2452/1.8=4...(14) HG2 GLN 64 + HG2 GLU 67 OK 34 93 - 37 - 5.5/2478=6, 3.9/2454=5, 2452/1.8=4, 3.5/914=4...(14) HB3 ASP 120 + HG2 GLU 367 OK 15 99 - 15 - 1486/1.8=4, 1485/3.8=3, ~1489=2, 2488/7.0=1...(6) HB3 ASP 120 + HG2 GLU 67 OK 14 99 - 14 - 1486/1.8=4, 1485/4.0=2, ~1489=2, 2488/6.8=1 HA ARG 44 - HG2 GLU 367 lone 6 81 - 8 - 2452/1.8=1, 6.5/2478=1 HA ARG 44 - HG2 GLU 67 lone 6 81 - 8 - 2452/1.8=1, 6.5/2478=1 QB PRO 40 - HG2 GLU 367 lone 6 73 - 7 - QB PRO 40 - HG2 GLU 67 lone 5 73 - 7 - Peak 2456 from c13no.peaks (1.57, 2.37, 35.40 ppm; 4.63 A): 8 out of 12 assignments used, quality = 0.92: QG ARG 66 + HG2 GLU 67 OK 49 89 - 55 - 7.8=21, 4.2/2472=13, 2459/1.8=8, 2235/2.5=5...(13) QG ARG 66 + HG2 GLU 367 OK 44 89 - 49 - 4.2/2472=10, 2459/1.8=7, 6.6/2478=5, 953/5.0=5...(18) QB ALA 63 + HG2 GLU 367 OK 26 71 - 37 - 6.2/2478=6, 4.9/2454=5, 2.1/2454=4, 2459/1.8=4...(15) QB ALA 63 + HG2 GLU 67 OK 26 71 - 36 - 6.2/2478=6, 4.9/2454=5, 2.1/2454=4, 2459/1.8=4...(14) QG ARG 74 + HG2 GLU 367 OK 16 96 - 16 - 3.4/2454=3, 2459/1.8=3, 6.6/2458=2, ~2453=2...(6) QG ARG 74 + HG2 GLU 67 OK 15 96 - 16 - 3.4/2454=2, 2459/1.8=2, 6.6/2458=2, ~2453=2...(6) HG12 ILE 100 + HG2 GLU 367 OK 14 100 - 14 - 2459/1.8=2, 953/5.0=2, 3493/5.3=1, 2235/2.5=1 HG12 ILE 100 + HG2 GLU 67 OK 13 100 - 13 - 2459/1.8=2, 953/4.8=2, 3493/5.2=1, 2235/2.5=1 HB3 LEU 122 - HG2 GLU 367 lone 9 100 - 9 - 2459/1.8=2, 2225/3.8=1, 953/5.0=1, 2235/2.5=1 HB3 LEU 122 - HG2 GLU 67 lone 9 100 - 9 - 2459/1.8=2, 953/4.8=1, 2225/4.0=1 ?HB3 LEU 73 - HG2 GLU 367 lone 1 52 - 1 - ?HB3 LEU 73 - HG2 GLU 67 lone 1 52 - 1 - Peak 2457 from c13no.peaks (0.97, 2.37, 35.40 ppm; 4.95 A): 4 out of 10 assignments used, quality = 0.94: QD2 LEU 68 + HG2 GLU 67 OK 66 99 - 67 - 7.7=26, 2.1/2458=12, 2451/1.8=9, 2534/5.2=9...(13) QD2 LEU 68 + HG2 GLU 367 OK 61 99 - 62 - 2.1/2458=11, 2451/1.8=8, 2534/5.3=8, 196/7.0=6...(19) HG LEU 65 + HG2 GLU 367 OK 35 100 - 35 - 5.2/2478=8, 2451/1.8=4, 8.1/2472=4, 956/5.0=4...(10) HG LEU 65 + HG2 GLU 67 OK 32 100 - 33 - 5.2/2478=8, 8.1/2472=5, 2451/1.8=4, 6.8/2454=3...(9) ?HB3 LEU 73 - HG2 GLU 367 OK 22 100 - 22 - 2451/1.8=4, 956/5.0=3, 2463/2.5=3, 970/5.3=3...(9) ?HB3 LEU 73 - HG2 GLU 67 OK 21 100 - 20 - 2451/1.8=3, 956/4.8=3, 2463/2.5=2, 970/5.2=2...(9) QG2 VAL 119 - HG2 GLU 367 OK 18 99 - 18 - 2451/1.8=3, 2463/2.5=2, 956/5.0=2, 3956/6.5=1 QG2 VAL 119 - HG2 GLU 67 OK 18 99 - 18 - 2451/1.8=3, 2463/2.5=2, 956/4.8=2, 3956/7.0=1 QD2 LEU 87 - HG2 GLU 367 lone 5 71 - 8 - 956/5.0=1 QD2 LEU 87 - HG2 GLU 67 lone 5 71 - 7 - 956/4.8=1 Peak 2458 from c13no.peaks (1.06, 2.37, 35.40 ppm; 5.37 A): 4 out of 4 assignments used, quality = 0.93: QD1 LEU 68 + HG2 GLU 67 OK 66 93 - 71 - 7.7=33, 971/5.2=12, 2464/2.5=10, 2.1/2457=10...(12) QD1 LEU 68 + HG2 GLU 367 OK 60 93 - 65 - 971/5.3=11, 2.1/2457=9, 2464/2.5=9, 7.0/2472=7...(17) ?HB3 LEU 73 + HG2 GLU 367 OK 31 100 - 31 - 955/5.0=13, 2464/2.5=5, 971/5.3=4, 195/7.0=3...(7) ?HB3 LEU 73 + HG2 GLU 67 OK 29 100 - 29 - 955/4.8=12, 2464/2.5=5, 971/5.2=4, 195/6.8=3...(7) Peak 2459 from c13no.peaks (1.57, 2.25, 35.40 ppm; 5.00 A): 9 out of 12 assignments used, quality = 0.92: QG ARG 66 + HG3 GLU 67 OK 49 89 - 55 - 7.8=26, 4.2/2468=13, 2456/1.8=10, 2235/2.5=6...(10) QG ARG 66 + HG3 GLU 367 OK 44 89 - 49 - 4.2/2468=10, 2456/1.8=9, 953/5.0=6, 2410/6.5=5...(16) QB ALA 63 + HG3 GLU 367 OK 24 71 - 34 - 2456/1.8=5, 2.1/2453=5, 4.9/2453=5, ~2454=4...(13) QB ALA 63 + HG3 GLU 67 OK 23 71 - 33 - 2456/1.8=5, 2.1/2453=5, 4.9/2453=4, ~2454=4...(13) QG ARG 74 + HG3 GLU 367 OK 16 96 - 17 - 2456/1.8=3, 3.4/2453=3, ~2454=2, 2235/2.5=2...(6) QG ARG 74 + HG3 GLU 67 OK 15 96 - 16 - 2456/1.8=3, 3.4/2453=3, ~2454=2, 2235/2.5=2...(6) HG12 ILE 100 + HG3 GLU 367 OK 15 100 - 15 - 2456/1.8=3, 953/5.0=2, 3493/5.3=2, 2235/2.5=1 HG12 ILE 100 + HG3 GLU 67 OK 14 100 - 14 - 2456/1.8=3, 953/4.8=2, 3493/5.2=2, 2235/2.5=1 HB3 LEU 122 + HG3 GLU 367 OK 10 100 - 10 - 2456/1.8=2, 953/5.0=1, 2225/3.8=1, 3999/6.5=1 HB3 LEU 122 - HG3 GLU 67 lone 10 100 - 10 - 2456/1.8=2, 953/4.8=1, 2225/4.0=1, 2235/2.5=1 ?HB3 LEU 73 - HG3 GLU 367 lone 1 52 - 1 - ?HB3 LEU 73 - HG3 GLU 67 lone 1 52 - 1 - Peak 2460 from c13no.peaks (2.38, 2.12, 29.25 ppm; 2.59 A): 2 out of 54 assignments used, quality = 1.00: HG2 GLU 67 + QB GLU 67 OK 100 100 - 100 - 2.5=100 HG3 GLU 60 + HB2 GLU 60 OK 54 76 - 71 - 3.0=64, ~298=4, 2226/3.0=4, ~2227=2...(8) HG2 GLU 67 - QB GLU 367 OK 35 100 - 36 - 1361=6, 2449/2.5=4, 1.8/2450=4, 2472/3.4=4...(14) HG2 GLU 67 - HB3 GLN 364 OK 13 68 - 19 - 1361=3, 2478/4.2=2, 2454/3.0=2, 2455/3.0=2...(9) HG2 GLU 67 - HB3 GLN 64 OK 12 68 - 18 - 1361=3, 2478/4.6=2, 2454/3.0=2, 2455/3.0=2...(7) HG3 GLU 60 - HB2 GLU 360 OK 10 76 - 14 - 2226/3.0=2, 2239/4.1=1, ~2227=1, ~135=1 HB2 PRO 58 - HB2 GLU 60 lone 7 82 - 8 - 7.9/136=1, 860/4.0=1 HB2 PRO 58 - HB2 GLU 360 lone 6 82 - 8 - HB2 PRO 58 - QB GLU 367 lone 5 87 - 6 - HG2 GLU 67 - HB2 GLU 360 lone 5 98 - 5 - HB2 PRO 58 - QB GLU 67 lone 5 87 - 6 - HG2 GLU 67 - HB2 GLU 60 lone 5 98 - 5 - HG3 GLU 60 - QB GLU 67 lone 4 81 - 5 - HG3 GLU 60 - QB GLU 367 lone 4 81 - 5 - HG2 GLN 101 - QB GLU 367 lone 4 100 - 4 - HG2 GLN 101 - QB GLU 67 lone 4 100 - 4 - HG3 GLU 60 - HB3 GLN 364 lone 3 48 - 6 - 914/4.6=2, 2237/4.6=2 HG3 GLU 60 - HB3 GLN 64 lone 3 48 - 6 - 914/4.6=2, 2237/4.6=2 HG2 GLU 85 - QB GLU 367 lone 2 92 - 3 - HG2 GLU 85 - QB GLU 67 lone 2 92 - 3 - HG2 GLU 114 - QB GLU 367 lone 2 92 - 2 - HG2 GLU 114 - QB GLU 67 lone 2 92 - 2 - HG2 GLU 114 - HB2 GLU 360 lone 2 87 - 2 - HB2 PRO 58 - HB3 GLN 364 lone 2 53 - 4 - HG2 GLU 114 - HB2 GLU 60 lone 2 87 - 2 - HB2 PRO 58 - HB3 GLN 64 lone 2 53 - 4 - HG2 GLU 76 - HB2 GLU 360 lone 1 91 - 1 - HG2 GLN 101 - HB2 GLU 60 lone 1 98 - 1 - HG2 GLU 76 - HB2 GLU 60 lone 1 91 - 1 - HG2 GLN 101 - HB2 GLU 360 lone 1 98 - 1 - HG2 GLU 76 - QB GLU 367 lone 1 96 - 1 - HG2 GLU 76 - QB GLU 67 lone 1 96 - 1 - QG GLN 105 - HB2 GLU 360 lone 1 66 - 2 - QG GLN 105 - QB GLU 67 lone 1 71 - 2 - QG GLN 105 - HB2 GLU 60 lone 1 66 - 2 - QG GLN 105 - QB GLU 367 lone 1 71 - 1 - HB2 PRO 98 - QB GLU 367 lone 1 73 - 1 - HB2 PRO 98 - QB GLU 67 lone 1 73 - 1 - HB2 PRO 98 - HB2 GLU 360 lone 1 69 - 1 - HB2 PRO 98 - HB2 GLU 60 lone 1 69 - 1 - HG2 GLN 101 - HB3 GLN 364 lone 1 68 - 1 - HG2 GLN 101 - HB3 GLN 64 lone 1 68 - 1 - HG2 GLU 114 - HB3 GLN 364 lone 1 57 - 1 - HG2 GLU 85 - HB2 GLU 360 lone 1 87 - 1 - HG2 GLU 85 - HB2 GLU 60 lone 1 87 - 1 - HG2 GLU 114 - HB3 GLN 64 lone 1 57 - 1 - HG2 GLU 76 - HB3 GLN 364 lone 0 61 - 1 - HG2 GLU 76 - HB3 GLN 64 lone 0 61 - 1 - HG2 GLU 85 - HB3 GLN 364 lone 0 57 - 0 - HG2 GLU 85 - HB3 GLN 64 lone 0 57 - 0 - HB2 PRO 98 - HB3 GLN 364 lone 0 43 - 1 - HB2 PRO 98 - HB3 GLN 64 lone 0 43 - 0 - QG GLN 105 - HB3 GLN 364 lone 0 41 - 0 - QG GLN 105 - HB3 GLN 64 lone 0 41 - 0 - Peak 2461 from c13no.peaks (2.26, 2.12, 29.25 ppm; 2.68 A): 1 out of 72 assignments used, quality = 1.00: HG3 GLU 67 + QB GLU 67 OK 100 100 - 100 - 2.5=100 HB2 GLN 64 - HB3 GLN 64 OK 41 41 - 100 - 1.8=100 HG3 GLU 67 - QB GLU 367 OK 38 100 - 39 - 2450=6, 2449/2.5=5, 1.8/1361=4, 2468/3.4=3...(17) HB2 GLN 64 - HB3 GLN 364 OK 20 41 - 49 - 2323=5, 3.0/2335=4, 3.0/1345=3, ~2323=3...(32) HB2 GLN 64 - QB GLU 367 OK 11 71 - 15 - 1360/2.5=1, 3.0/2466=1, ~2454=1, 2323=1 HB2 GLN 64 - QB GLU 67 OK 10 71 - 15 - 1360/2.5=1, 3.0/2466=1, ~2454=1 HG3 GLU 67 - HB3 GLN 364 poor 10 67 - 15 - 2450=2, 1.8/1361=2, 2453/3.0=2, ~2454=1...(6) HG3 GLU 67 - HB3 GLN 64 poor 9 67 - 14 - 2450=2, 1.8/1361=2, 2453/3.0=2, ~2454=1...(6) HG2 PRO 58 - HB2 GLU 60 lone 7 97 - 7 - 2.3/138=1 HG2 PRO 58 - QB GLU 367 lone 7 100 - 7 - HG2 PRO 58 - QB GLU 67 lone 6 100 - 6 - HG2 PRO 58 - HB2 GLU 360 lone 6 97 - 7 - 2.3/138=1 HG3 GLU 67 - HB2 GLU 360 lone 5 97 - 5 - HG3 GLU 67 - HB2 GLU 60 lone 5 97 - 5 - HB VAL 119 - QB GLU 367 lone 5 96 - 5 - HB VAL 119 - QB GLU 67 lone 5 96 - 5 - HG2 PRO 40 - HB3 GLN 364 lone 4 64 - 6 - 1565/4.6=2 HB2 LEU 89 - QB GLU 367 lone 4 99 - 4 - HB2 GLN 64 - HB2 GLU 360 lone 4 66 - 6 - HB2 GLN 64 - HB2 GLU 60 lone 4 66 - 5 - HG2 PRO 40 - HB3 GLN 64 lone 3 64 - 5 - 1565/4.6=2 HB2 LEU 89 - QB GLU 67 lone 3 99 - 4 - HG2 PRO 58 - HB3 GLN 364 lone 3 68 - 5 - 1565/4.6=2 HG2 PRO 40 - QB GLU 367 lone 3 98 - 3 - HG2 PRO 58 - HB3 GLN 64 lone 3 68 - 5 - 1565/4.6=1 HG2 PRO 40 - QB GLU 67 lone 3 98 - 3 - HG3 GLU 85 - QB GLU 367 lone 3 100 - 3 - HG3 GLU 85 - QB GLU 67 lone 3 100 - 3 - HB2 LEU 89 - HB3 GLN 364 lone 3 65 - 4 - HG3 GLU 114 - HB2 GLU 360 lone 3 91 - 3 - HG3 GLU 114 - QB GLU 367 lone 3 96 - 3 - HG3 GLU 114 - HB2 GLU 60 lone 3 91 - 3 - HG3 GLU 114 - QB GLU 67 lone 3 96 - 3 - HB2 PRO 38 - QB GLU 367 lone 2 98 - 2 - HB2 LEU 89 - HB3 GLN 64 lone 2 65 - 3 - HB2 PRO 38 - QB GLU 67 lone 2 98 - 2 - HG2 PRO 97 - HB3 GLN 364 lone 2 39 - 5 - 3430/4.6=2 HG2 PRO 97 - HB3 GLN 64 lone 2 39 - 4 - 3430/4.6=2 HB VAL 119 - HB3 GLN 364 lone 2 61 - 2 - QG GLU 54 - HB2 GLU 60 lone 1 96 - 2 - QG GLU 54 - HB2 GLU 360 lone 1 96 - 2 - HB VAL 119 - HB3 GLN 64 lone 1 61 - 2 - HG2 PRO 40 - HB2 GLU 360 lone 1 94 - 1 - HG2 PRO 40 - HB2 GLU 60 lone 1 94 - 1 - HG2 PRO 97 - QB GLU 367 lone 1 68 - 2 - HG2 PRO 97 - QB GLU 67 lone 1 68 - 2 - HG3 GLU 76 - HB2 GLU 360 lone 1 64 - 2 - HG3 GLU 76 - HB2 GLU 60 lone 1 64 - 1 - HG3 GLU 76 - QB GLU 367 lone 1 68 - 1 - HG3 GLU 76 - QB GLU 67 lone 1 68 - 1 - HB VAL 119 - HB2 GLU 360 lone 1 91 - 1 - HB2 LEU 89 - HB2 GLU 360 lone 1 95 - 1 - QG GLU 54 - HB3 GLN 364 lone 1 66 - 1 - HB VAL 119 - HB2 GLU 60 lone 1 91 - 1 - HB2 LEU 89 - HB2 GLU 60 lone 1 95 - 1 - QG GLU 54 - HB3 GLN 64 lone 1 66 - 1 - HB2 PRO 38 - HB2 GLU 360 lone 1 94 - 1 - HG3 GLU 85 - HB2 GLU 360 lone 1 98 - 1 - QG GLU 54 - QB GLU 367 lone 1 99 - 1 - HB2 PRO 38 - HB2 GLU 60 lone 1 94 - 1 - HG3 GLU 85 - HB2 GLU 60 lone 1 98 - 1 - QG GLU 54 - QB GLU 67 lone 1 99 - 1 - HG3 GLU 114 - HB3 GLN 364 lone 1 61 - 1 - HB2 PRO 38 - HB3 GLN 364 lone 1 64 - 1 - HG3 GLU 114 - HB3 GLN 64 lone 1 61 - 1 - HB2 PRO 38 - HB3 GLN 64 lone 1 64 - 1 - HG3 GLU 85 - HB3 GLN 364 lone 0 68 - 1 - HG3 GLU 85 - HB3 GLN 64 lone 0 68 - 1 - HG2 PRO 97 - HB2 GLU 360 lone 0 64 - 1 - HG2 PRO 97 - HB2 GLU 60 lone 0 64 - 1 - HG3 GLU 76 - HB3 GLN 364 lone 0 39 - 0 - HG3 GLU 76 - HB3 GLN 64 lone 0 39 - 0 - Peak 2462 from c13no.peaks (1.57, 2.12, 29.25 ppm; 3.63 A): 8 out of 36 assignments used, quality = 0.91: QG ARG 66 + QB GLU 67 OK 46 89 - 52 - 5.7=25, 4.2/951=7, ~952=5, 2456/2.5=5...(12) QG ARG 66 + QB GLU 367 OK 38 89 - 43 - 953/3.4=5, 4.2/951=4, 2456/2.5=4, 2410/5.2=4...(18) QB ALA 63 + HB3 GLN 64 OK 23 41 - 56 - 5.9=23, 911/4.0=11, 2326/3.0=6, 4.9/1340=4...(15) QB ALA 63 + HB3 GLN 364 OK 19 41 - 46 - 911/3.7=7, 2326/3.0=6, 3.6/910=5, 934/4.2=4...(21) HB3 LEU 122 + HB2 GLU 360 OK 19 97 - 19 - 2234/1.8=6, 2232/3.0=6, 2230/3.0=3, 2225/3.0=2...(6) QB ALA 63 + QB GLU 367 OK 18 71 - 26 - 2225/2.5=3, 2456/2.5=2, 2459/2.5=2, 953/3.4=2...(11) HB3 LEU 122 + HB2 GLU 60 OK 18 97 - 18 - 2234/1.8=5, 2232/3.0=5, 2230/3.0=3, 2225/3.0=2...(6) QB ALA 63 + QB GLU 67 OK 18 71 - 25 - 2225/2.5=3, 2456/2.5=2, 2459/2.5=2, 953/3.4=2...(12) QB ALA 63 - HB2 GLU 60 OK 14 66 - 22 - 2234/1.8=4, 2225/3.0=3, 863/4.0=3, ~389=2...(9) QB ALA 63 - HB2 GLU 360 OK 14 66 - 21 - 2234/1.8=3, 2225/3.0=3, 863/4.1=3, ~389=2...(7) QG ARG 74 - QB GLU 367 OK 13 96 - 13 - 4.1/2482=2, 2456/2.5=2, 2459/2.5=1, 953/3.4=1 QG ARG 74 - QB GLU 67 OK 12 96 - 13 - 4.1/2482=2, 2456/2.5=1, 2459/2.5=1, 953/3.4=1 HG12 ILE 100 - QB GLU 367 OK 11 100 - 11 - 953/3.4=2, 2456/2.5=1, 2459/2.5=1, 2225/2.5=1 HG12 ILE 100 - QB GLU 67 OK 11 100 - 11 - 953/3.4=2, 2456/2.5=1, 2459/2.5=1, 2225/2.5=1 QG ARG 66 - HB3 GLN 364 OK 10 54 - 19 - 2443/6.7=3, 2418/3.0=2, ~2421=2, ~2422=1...(10) QG ARG 74 - HB2 GLU 360 OK 10 91 - 11 - 2234/1.8=3, 2232/3.0=3, 2230/3.0=1 QG ARG 74 - HB2 GLU 60 poor 10 91 - 11 - 2234/1.8=3, 2232/3.0=3, 2230/3.0=1 HB3 LEU 122 - QB GLU 367 lone 8 100 - 8 - 2225/2.5=1 HB3 LEU 122 - QB GLU 67 lone 8 100 - 8 - 2225/2.5=1 HG12 ILE 100 - HB2 GLU 360 lone 8 97 - 8 - 2234/1.8=2, 2232/3.0=2, 2230/3.0=1 QG ARG 66 - HB3 GLN 64 poor 8 54 - 15 - 2418/3.0=2, 6.6/932=2, 942/8.2=1, 4.2/951=1...(8) HG12 ILE 100 - HB2 GLU 60 lone 8 97 - 8 - 2234/1.8=2, 2232/3.0=2, 2230/3.0=1 HB3 LEU 122 - HB3 GLN 364 poor 7 67 - 10 - 2326/3.0=2, ~2330=1, 3987/4.6=1, ~2349=1 HB3 LEU 122 - HB3 GLN 64 lone 6 67 - 9 - 2326/3.0=2, ~2330=1, 3987/4.6=1 QG ARG 66 - HB2 GLU 360 lone 5 84 - 6 - 2232/3.0=1, 2234/1.8=1 QG ARG 66 - HB2 GLU 60 lone 5 84 - 6 - 2232/3.0=1, 2234/1.8=1 QG ARG 74 - HB3 GLN 364 lone 3 61 - 6 - QG ARG 74 - HB3 GLN 64 lone 3 61 - 5 - HG12 ILE 100 - HB3 GLN 364 lone 2 68 - 4 - HG12 ILE 100 - HB3 GLN 64 lone 2 68 - 3 - ?HB3 LEU 73 - HB2 GLU 360 lone 1 48 - 1 - ?HB3 LEU 73 - HB2 GLU 60 lone 1 48 - 1 - ?HB3 LEU 73 - QB GLU 367 lone 0 52 - 1 - ?HB3 LEU 73 - QB GLU 67 lone 0 52 - 1 - ?HB3 LEU 73 - HB3 GLN 364 lone 0 29 - 1 - ?HB3 LEU 73 - HB3 GLN 64 lone 0 29 - 1 - Peak 2463 from c13no.peaks (0.97, 2.12, 29.25 ppm; 4.06 A): 4 out of 30 assignments used, quality = 0.92: QD2 LEU 68 + QB GLU 67 OK 62 99 - 63 - 6.2=28, 2534/4.0=8, 2.1/2464=8, 196/5.2=7...(13) QD2 LEU 68 + QB GLU 367 OK 54 99 - 54 - 2534/4.0=8, 2.1/2464=7, 196/5.5=6, 2457/2.5=5...(21) HG LEU 65 + QB GLU 367 OK 37 100 - 37 - 956/3.4=4, 2457/2.5=3, ~954=3, ~957=3...(19) HG LEU 65 + QB GLU 67 OK 31 100 - 31 - 956/3.4=4, ~954=3, 2457/2.5=3, ~957=3...(13) ?HB3 LEU 73 - QB GLU 367 OK 24 100 - 24 - 2457/2.5=3, 2451/2.5=3, 956/3.4=3, 970/4.0=2...(8) HG LEU 65 - HB3 GLN 364 OK 23 68 - 34 - 2393/4.2=7, 785/5.7=4, 786/6.7=3, 2392/3.7=3...(13) ?HB3 LEU 73 - QB GLU 67 OK 23 100 - 23 - 2457/2.5=3, 2451/2.5=3, 956/3.4=2, 970/4.0=2...(8) HG LEU 65 - HB3 GLN 64 OK 22 68 - 33 - 7.6=15, 2393/4.6=7, 166/6.0=3, 2392/4.0=3...(6) QG2 VAL 119 - QB GLU 367 OK 18 99 - 19 - ~955=3, 2451/2.5=2, 2457/2.5=2, 956/3.4=1 QD2 LEU 68 - HB3 GLN 364 OK 18 66 - 28 - 2535/4.2=4, 2507/3.0=3, ~2497=3, 2.1/2464=3...(9) QG2 VAL 119 - QB GLU 67 OK 18 99 - 18 - ~955=3, 2451/2.5=2, 2457/2.5=1, 956/3.4=1 QD2 LEU 68 - HB3 GLN 64 OK 16 66 - 25 - 2535/4.6=3, 2507/3.0=3, ~2497=3, 2.1/2464=2...(8) ?HB3 LEU 73 - HB3 GLN 364 OK 12 68 - 17 - 935/4.2=3, 1933/6.7=2, 2328/1.8=2, 2327/3.0=2...(8) ?HB3 LEU 73 - HB3 GLN 64 OK 11 68 - 15 - 935/4.6=3, 1933/7.1=2, 2328/1.8=2, 2327/3.0=2 QG2 VAL 119 - HB3 GLN 364 poor 7 65 - 11 - 1759/5.7=2, 935/4.2=1, 3978/4.6=1 HG LEU 65 - HB2 GLU 360 lone 7 98 - 7 - 1599/5.5=2 HG LEU 65 - HB2 GLU 60 lone 7 98 - 7 - 1599/5.7=1 QG2 VAL 119 - HB3 GLN 64 lone 6 65 - 10 - 1759/6.0=1, 3978/4.6=1, 935/4.6=1 QD2 LEU 68 - HB2 GLU 360 lone 6 96 - 6 - 841/7.0=1, 2.1/2464=1 QD2 LEU 68 - HB2 GLU 60 lone 6 96 - 6 - 841/6.9=1 QD2 LEU 87 - QB GLU 367 lone 6 71 - 8 - 3090/3.4=1, ~3095=1 QD2 LEU 87 - QB GLU 67 lone 6 71 - 8 - 3090/3.4=1, ~3095=1 QG2 VAL 119 - HB2 GLU 360 lone 5 95 - 6 - 841/7.0=2 QG2 VAL 119 - HB2 GLU 60 lone 5 95 - 6 - 841/6.9=2 ?HB3 LEU 73 - HB2 GLU 360 lone 5 98 - 5 - 841/7.0=1 ?HB3 LEU 73 - HB2 GLU 60 lone 4 98 - 4 - 841/6.9=1 QD2 LEU 87 - HB3 GLN 364 lone 3 41 - 7 - QD2 LEU 87 - HB3 GLN 64 lone 2 41 - 6 - QD2 LEU 87 - HB2 GLU 360 lone 2 66 - 3 - 1599/5.5=1 QD2 LEU 87 - HB2 GLU 60 lone 2 66 - 3 - 1599/5.7=1 Peak 2464 from c13no.peaks (1.05, 2.12, 29.25 ppm; 4.31 A): 4 out of 12 assignments used, quality = 0.93: QD1 LEU 68 + QB GLU 67 OK 68 100 - 68 - 6.2=34, 971/4.0=11, 195/5.2=9, 2458/2.5=8...(17) QD1 LEU 68 + QB GLU 367 OK 58 100 - 59 - 971/4.0=10, 195/5.5=8, 2458/2.5=7, 2490/5.9=6...(24) ?HB3 LEU 73 + QB GLU 367 OK 29 100 - 29 - 955/3.4=10, 2458/2.5=6, 971/4.0=4, 195/5.5=3...(7) ?HB3 LEU 73 + QB GLU 67 OK 28 100 - 28 - 955/3.4=9, 2458/2.5=5, 971/4.0=4, 195/5.2=3...(7) QD1 LEU 68 - HB3 GLN 364 OK 22 67 - 33 - 2378/5.7=5, 2497/3.0=5, 2513/3.7=4, 2499/3.0=4...(8) QD1 LEU 68 - HB3 GLN 64 OK 21 67 - 32 - 2497/3.0=5, 2513/4.0=4, 2378/6.0=4, 2499/3.0=4...(8) ?HB3 LEU 73 - HB3 GLN 364 OK 18 67 - 26 - 929/4.6=7, 920/4.6=6, 2378/5.7=5, 2328/1.8=4 ?HB3 LEU 73 - HB3 GLN 64 OK 17 67 - 26 - 929/4.6=7, 920/4.6=6, 2328/1.8=4, 2378/6.0=4 QD1 LEU 68 - HB2 GLU 360 lone 9 97 - 9 - 2515/4.1=2 QD1 LEU 68 - HB2 GLU 60 lone 9 97 - 9 - 2515/4.0=2 ?HB3 LEU 73 - HB2 GLU 60 lone 3 97 - 3 - ?HB3 LEU 73 - HB2 GLU 360 lone 3 97 - 3 - Peak 2465 from c13no.peaks (1.30, 2.12, 29.25 ppm; 3.88 A): 8 out of 24 assignments used, quality = 0.94: QG2 THR 56 + HB2 GLU 360 OK 52 90 - 58 - 2233/1.8=10, 2231/3.0=8, 2229/3.0=8, 1776/4.1=6...(21) QG2 THR 56 + HB2 GLU 60 OK 51 90 - 57 - 2233/1.8=10, 2231/3.0=8, 2229/3.0=8, 1776/4.0=7...(20) HB3 LEU 62 + HB2 GLU 360 OK 22 82 - 27 - 894/4.2=4, 2233/1.8=3, 1600/5.5=3, 2231/3.0=2...(12) QG2 THR 56 + HB3 GLN 364 OK 21 60 - 35 - 1772/4.6=9, 1770/4.6=7, 1766=3, 1774/3.7=3...(10) ?HB3 LEU 73 + HB2 GLU 360 OK 20 84 - 24 - 2233/1.8=5, 2231/3.0=4, 865/4.1=4, 2229/3.0=4...(7) QG2 THR 56 + HB3 GLN 64 OK 20 60 - 34 - 1772/4.6=9, 1770/4.6=7, 1766=3, ~2330=3...(9) HB3 LEU 62 + HB2 GLU 60 OK 19 82 - 23 - 894/4.2=4, 1600/5.7=3, 2231/3.0=3, 2233/1.8=2...(10) ?HB3 LEU 73 + HB2 GLU 60 OK 18 84 - 22 - 2233/1.8=4, 2231/3.0=4, 865/4.0=4, 2229/3.0=3...(7) HB3 LEU 62 - HB3 GLN 364 poor 9 53 - 17 - 1877/3.7=2, 4.6/897=2, 770/8.7=2, 2264/8.7=2...(9) QG2 THR 56 - QB GLU 367 lone 8 95 - 9 - 1765/2.5=1, ~2105=1 QG2 THR 56 - QB GLU 67 lone 8 95 - 8 - 1765/2.5=1, ~2105=1 HB3 LEU 62 - QB GLU 367 lone 8 87 - 9 - 4.6/897=1, ~2310=1 HB3 LEU 62 - QB GLU 67 lone 8 87 - 9 - 4.6/897=1, ~2310=1 HB3 LEU 62 - HB3 GLN 64 poor 6 53 - 12 - 1877/4.0=2, 4.6/897=2, 3.8/881=1, ~2267=1 HG3 GLN 91 - HB2 GLU 360 lone 6 84 - 7 - 2233/1.8=1 HG3 GLN 91 - HB2 GLU 60 lone 5 84 - 6 - HG3 GLN 91 - QB GLU 367 lone 4 89 - 5 - 3216/7.6=2, 3215/7.6=1 HG3 GLN 91 - HB3 GLN 364 lone 4 54 - 8 - 3216/6.7=3, 3215/6.7=2 HG3 GLN 91 - HB3 GLN 64 lone 4 54 - 7 - 3216/7.1=2, 3215/7.1=1 HG3 GLN 91 - QB GLU 67 lone 4 89 - 4 - 3216/8.4=1 ?HB3 LEU 73 - HB3 GLN 364 lone 3 54 - 5 - ?HB3 LEU 73 - HB3 GLN 64 lone 2 54 - 4 - ?HB3 LEU 73 - QB GLU 367 lone 1 88 - 2 - ?HB3 LEU 73 - QB GLU 67 lone 1 88 - 2 - Peak 2466 from c13no.peaks (4.12, 2.12, 29.25 ppm; 3.17 A): 8 out of 48 assignments used, quality = 0.95: HA GLN 64 + HB3 GLN 64 OK 67 67 - 100 - 3.0=100 HA GLN 64 + HB3 GLN 364 OK 44 67 - 66 - 1339/3.0=8, 1340=7, 158/1.8=6, 159/3.0=6...(33) HA GLN 64 + QB GLU 367 OK 24 100 - 24 - 2454/2.5=4, 2453/2.5=3, 214/3.4=3, 1340=2...(7) HA GLN 64 + QB GLU 67 OK 23 100 - 23 - 2454/2.5=3, 214/3.4=3, 2453/2.5=3, 1340=2...(7) HA ALA 63 + HB3 GLN 64 OK 19 44 - 43 - 5.9=15, 3.6/910=5, 160/1.8=3, 1336/3.0=3...(17) HA ALA 63 + HB3 GLN 364 OK 16 44 - 36 - 3.6/910=4, 160/1.8=3, 1336/3.0=3, 1337/3.0=3...(19) HA ALA 63 + QB GLU 367 OK 15 76 - 19 - 2319/5.9=3, 214/3.4=2, 2454/2.5=2, 2453/2.5=2...(9) HA ALA 63 + QB GLU 67 OK 14 76 - 19 - 2319/6.1=2, 214/3.4=2, 2454/2.5=2, 2453/2.5=2...(9) HA ARG 74 - QB GLU 367 lone 10 99 - 10 - 3.0/2482=2, 2454/2.5=1, 2453/2.5=1 HA GLN 64 - HB2 GLU 360 poor 10 97 - 10 - 2.9/910=1, 1340=1 HA GLN 64 - HB2 GLU 60 lone 10 97 - 10 - 2.9/910=1 HA ARG 74 - QB GLU 67 lone 10 99 - 10 - 3.0/2482=2, 2454/2.5=1, 2453/2.5=1 HA ALA 63 - HB2 GLU 360 poor 8 71 - 12 - 2.9/897=2, ~389=2, ~2234=2, ~2225=1 HA ALA 63 - HB2 GLU 60 poor 8 71 - 12 - ~2234=2, 2.9/897=2, ~389=2, ~2225=1 HA ARG 74 - HB2 GLU 360 lone 5 95 - 6 - HA ARG 74 - HB2 GLU 60 lone 5 95 - 5 - HA PHE 50 - HB3 GLN 364 lone 5 54 - 9 - 3.7/276=2 HD2 PRO 112 - HB3 GLN 364 lone 4 64 - 7 - HA PHE 50 - HB3 GLN 64 lone 4 54 - 8 - 3.7/276=2 HD2 PRO 112 - HB3 GLN 64 lone 4 64 - 6 - HA ARG 74 - HB3 GLN 364 lone 4 65 - 6 - HA ALA 102 - QB GLU 367 lone 4 99 - 4 - HA ALA 102 - QB GLU 67 lone 4 99 - 4 - HA ARG 74 - HB3 GLN 64 lone 3 65 - 5 - HD2 PRO 112 - QB GLU 67 lone 3 98 - 3 - HA TYR 52 - HB3 GLN 364 lone 3 44 - 7 - HA TYR 52 - QB GLU 367 lone 3 76 - 4 - HD2 PRO 112 - QB GLU 367 lone 3 98 - 3 - HA TYR 52 - QB GLU 67 lone 3 76 - 4 - HA TYR 52 - HB3 GLN 64 lone 3 44 - 7 - HA ALA 102 - HB2 GLU 360 lone 3 95 - 3 - HA ALA 102 - HB2 GLU 60 lone 3 95 - 3 - HA PHE 50 - QB GLU 67 lone 2 89 - 2 - HA PHE 50 - QB GLU 367 lone 2 89 - 2 - HD2 PRO 112 - HB2 GLU 360 lone 2 94 - 2 - HD2 PRO 112 - HB2 GLU 60 lone 2 94 - 2 - HA ALA 102 - HB3 GLN 364 lone 2 65 - 3 - HA ALA 102 - HB3 GLN 64 lone 2 65 - 3 - HA PHE 50 - HB2 GLU 60 lone 1 84 - 2 - HA PHE 50 - HB2 GLU 360 lone 1 84 - 2 - HA GLU 99 - QB GLU 367 lone 1 65 - 2 - HA GLU 99 - QB GLU 67 lone 1 65 - 2 - HA TYR 52 - HB2 GLU 360 lone 1 71 - 2 - HA TYR 52 - HB2 GLU 60 lone 1 71 - 2 - HA GLU 99 - HB2 GLU 360 lone 1 61 - 1 - HA GLU 99 - HB2 GLU 60 lone 1 61 - 1 - HA GLU 99 - HB3 GLN 364 lone 1 37 - 1 - HA GLU 99 - HB3 GLN 64 lone 1 37 - 1 - Peak 2467 from c13no.peaks (6.73, 2.25, 35.40 ppm; 4.70 A): 2 out of 4 assignments used, quality = 0.85: HE22 GLN 71 + HG3 GLU 367 OK 62 100 - 62 - 2471/1.8=18, 268=15, 1.7/2469=15, ~2473=12...(13) HE22 GLN 71 + HG3 GLU 67 OK 61 100 - 61 - 2471/1.8=17, 268=15, 1.7/2469=15, ~2473=12...(13) HE22 GLN 101 - HG3 GLU 367 lone 10 96 - 10 - 2471/1.8=4, 482/5.3=1, ~1194=1 HE22 GLN 101 - HG3 GLU 67 lone 9 96 - 9 - 2471/1.8=4, 482/5.2=1, ~1194=1 Peak 2468 from c13no.peaks (7.39, 2.25, 35.40 ppm; 4.10 A): 2 out of 10 assignments used, quality = 0.94: H GLU 67 + HG3 GLU 67 OK 83 100 - 83 - 4.8=62, 2472/1.8=17, 951/2.5=14, 3.0/191=9...(11) H GLU 67 + HG3 GLU 367 OK 63 100 - 63 - 2472/1.8=14, 951/2.5=8, 3.0/1364=7, 2475/3.8=6...(23) HH2 TRP 72 - HG3 GLU 367 OK 14 99 - 14 - 202=3, 2472/1.8=2, 2475/3.8=2, 2479/2.5=1 QE PHE 47 - HG3 GLU 367 OK 12 81 - 15 - 2479/2.5=2, 2472/1.8=2, 963/5.3=2, 2475/3.8=1...(7) HH2 TRP 72 - HG3 GLU 67 OK 12 99 - 12 - 202=2, 2472/1.8=2, 2475/4.0=1, 2479/2.5=1 QE PHE 47 - HG3 GLU 67 OK 11 81 - 14 - 2479/2.5=2, 2472/1.8=2, 91/8.3=1, 963/5.2=1...(7) HZ2 TRP 72 - HG3 GLU 367 poor 9 71 - 12 - 2.5/202=2, 138/3.8=2, ~2472=1, 2479/2.5=1 HZ2 TRP 72 - HG3 GLU 67 poor 8 71 - 11 - 2.5/202=2, 138/4.0=2, ~2472=1, 2479/2.5=1 H ILE 100 - HG3 GLU 367 lone 3 63 - 4 - 4.5/2459=1 H ILE 100 - HG3 GLU 67 lone 2 63 - 4 - 4.5/2459=1 Peak 2469 from c13no.peaks (7.86, 2.25, 35.40 ppm; 4.27 A): 4 out of 12 assignments used, quality = 0.85: HE21 GLN 71 + HG3 GLU 367 OK 57 100 - 57 - 1.7/2467=14, 270=14, 2473/1.8=14, ~2471=11...(13) HE21 GLN 71 + HG3 GLU 67 OK 56 100 - 56 - 1.7/2467=14, 270=14, 2473/1.8=14, ~2471=11...(12) H GLU 85 + HG3 GLU 367 OK 11 96 - 11 - 2473/1.8=3, 3.0/325=1 H GLU 85 + HG3 GLU 67 OK 10 96 - 11 - 2473/1.8=3, 3.0/325=1 H LEU 118 - HG3 GLU 367 lone 6 65 - 9 - 2.9/1364=1 H LEU 118 - HG3 GLU 67 lone 5 65 - 8 - 2.9/1364=1 H GLN 82 - HG3 GLU 367 lone 5 97 - 6 - 1057/1.8=3 H GLN 82 - HG3 GLU 67 lone 5 97 - 5 - 1057/1.8=3 H ALA 43 - HG3 GLU 367 lone 4 100 - 4 - H ALA 43 - HG3 GLU 67 lone 4 100 - 4 - H ALA 42 - HG3 GLU 367 lone 2 92 - 2 - H ALA 42 - HG3 GLU 67 lone 2 92 - 2 - Peak 2471 from c13no.peaks (6.73, 2.37, 35.40 ppm; 4.46 A): 4 out of 4 assignments used, quality = 0.85: HE22 GLN 71 + HG2 GLU 367 OK 56 100 - 56 - 2467/1.8=16, 1.7/2473=15, ~2469=10, ~270=9...(12) HE22 GLN 71 + HG2 GLU 67 OK 55 100 - 55 - 2467/1.8=15, 1.7/2473=15, ~2469=10, ~270=9...(12) HE22 GLN 101 + HG2 GLU 367 OK 12 96 - 12 - 2467/1.8=2, 1203=1, 1.7/1194=1 HE22 GLN 101 + HG2 GLU 67 OK 11 96 - 12 - 2467/1.8=2, 1203=1, 1.7/1194=1 Peak 2472 from c13no.peaks (7.39, 2.37, 35.40 ppm; 4.04 A): 4 out of 6 assignments used, quality = 0.95: H GLU 67 + HG2 GLU 67 OK 80 99 - 81 - 4.8=59, 2468/1.8=14, 951/2.5=13, 3.0/190=8...(12) H GLU 67 + HG2 GLU 367 OK 66 99 - 67 - 950=14, 2468/1.8=11, 951/2.5=8, 3.0/1363=7...(25) HH2 TRP 72 + HG2 GLU 367 OK 12 100 - 12 - 202/1.8=2, 2475/3.8=2, 2479/2.5=1 HH2 TRP 72 + HG2 GLU 67 OK 10 100 - 10 - 202/1.8=2, 2475/4.0=1, 2479/2.5=1 QE PHE 47 - HG2 GLU 367 poor 9 65 - 14 - 2468/1.8=2, 2479/2.5=2, 963/5.3=1, 2475/3.8=1...(6) QE PHE 47 - HG2 GLU 67 poor 8 65 - 12 - 2468/1.8=2, 2479/2.5=2, 963/5.2=1, 2475/4.0=1 Peak 2473 from c13no.peaks (7.87, 2.37, 35.40 ppm; 4.06 A): 4 out of 10 assignments used, quality = 0.80: HE21 GLN 71 + HG2 GLU 367 OK 50 100 - 50 - 1.7/2471=14, 2469/1.8=12, ~2467=10, ~268=8...(11) HE21 GLN 71 + HG2 GLU 67 OK 49 100 - 49 - 1.7/2471=13, 2469/1.8=12, ~2467=10, ~268=8...(11) H GLU 85 + HG2 GLU 367 OK 12 99 - 12 - 5.1/3003=3, 2469/1.8=2, 3.0/326=1, 3.4/334=1 H GLU 85 + HG2 GLU 67 OK 12 99 - 12 - 5.1/3003=3, 2469/1.8=2, 3.0/326=1, 3.4/334=1 H GLN 82 - HG2 GLU 367 lone 6 90 - 7 - 1057=3, 2469/1.8=1 H GLN 82 - HG2 GLU 67 lone 6 90 - 7 - 1057=3, 2469/1.8=1 H ALA 43 - HG2 GLU 367 lone 3 99 - 3 - H ALA 43 - HG2 GLU 67 lone 3 99 - 3 - H ALA 42 - HG2 GLU 367 lone 2 97 - 2 - H ALA 42 - HG2 GLU 67 lone 2 97 - 2 - Peak 2475 from c13no.peaks (7.39, 4.21, 59.21 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.99: H GLU 67 + HA GLU 67 OK 99 99 - 100 - 3.0=100 H GLU 67 + HA GLU 367 OK 55 99 - 56 - 215=9, 2472/3.8=7, 951/2.5=7, 217/3.6=7...(24) HH2 TRP 72 - HA GLU 367 OK 14 100 - 14 - 2.5/138=3, 963/3.6=1, 202/3.8=1, 2472/3.8=1 HH2 TRP 72 - HA GLU 67 OK 13 100 - 13 - 2.5/138=2, 202/4.0=1, 963/3.6=1, 2472/4.0=1 H GLU 67 - HA GLU 360 OK 13 88 - 15 - 2259/5.4=2, 1668/5.0=2, 215=2, 951/3.0=1 H GLU 67 - HA GLU 60 OK 13 88 - 15 - 2259/5.4=2, 215=2, 1668/5.0=2, 951/3.0=1 QE PHE 47 - HA GLU 367 OK 13 65 - 20 - 963/3.6=2, 2479/2.5=2, 91/6.9=1, 2437/5.2=1...(10) QE PHE 47 - HA GLU 67 OK 13 65 - 19 - 963/3.6=2, 91/6.5=2, 2479/2.5=2, 2437/5.5=1...(9) HH2 TRP 72 - HA GLU 360 lone 3 91 - 4 - HH2 TRP 72 - HA GLU 60 lone 3 91 - 3 - QE PHE 47 - HA GLU 360 lone 3 54 - 5 - 1668/5.0=1 QE PHE 47 - HA GLU 60 lone 3 54 - 5 - 1668/5.0=1 Peak 2476 from c13no.peaks (8.52, 2.25, 35.40 ppm; 5.20 A): 2 out of 10 assignments used, quality = 1.00: H LEU 68 + HG3 GLU 67 OK 99 99 - 100 - 5.2=100 H LEU 68 + HG3 GLU 367 OK 64 99 - 65 - 2477/1.8=10, 4.6/2468=9, 217/5.0=9, 3.6/1364=9...(19) H SER 79 - HG3 GLU 367 OK 19 83 - 22 - 1032/1.8=8, 217/5.0=3, 1033/6.5=2, 2525/7.3=2...(8) H SER 79 - HG3 GLU 67 OK 16 83 - 20 - 1032/1.8=8, 217/4.8=3, 1033/7.0=2, 2525/7.6=1...(6) H LEU 89 - HG3 GLU 367 OK 16 95 - 16 - 217/5.0=3, 2477/1.8=2, 2446/6.9=2, 2517/7.0=1 H ALA 116 - HG3 GLU 367 OK 14 92 - 15 - 2477/1.8=1, 4.6/1291=1, 217/5.0=1, 2.9/1621=1 H LEU 89 - HG3 GLU 67 OK 14 95 - 15 - 217/4.8=2, 2477/1.8=2, 2446/7.0=2, 2517/6.8=1 H ALA 116 - HG3 GLU 67 OK 13 92 - 14 - 2477/1.8=1, 217/4.8=1, 2.9/1621=1, 4.6/1291=1 H GLN 101 - HG3 GLU 367 lone 6 73 - 9 - 5.2/2459=2, 6.9/2467=1, ~434=1 H GLN 101 - HG3 GLU 67 lone 6 73 - 8 - 5.2/2459=2, 6.9/2467=1 Peak 2477 from c13no.peaks (8.53, 2.37, 35.40 ppm; 4.80 A): 4 out of 8 assignments used, quality = 0.93: H LEU 68 + HG2 GLU 67 OK 73 83 - 89 - 5.2=81, 4.6/2472=12, 3.6/190=9, 4.8/2458=7...(11) H LEU 68 + HG2 GLU 367 OK 50 83 - 61 - 4.6/2472=10, 217/5.0=8, 3.6/1363=8, 2476/1.8=8...(19) H SER 79 + HG2 GLU 367 OK 27 99 - 27 - 1032=9, 217/5.0=3, 1033/6.5=2, 2476/1.8=2...(7) H SER 79 + HG2 GLU 67 OK 24 99 - 25 - 1032=8, 217/4.8=2, 4.6/2783=2, 2476/1.8=2...(7) H LEU 89 - HG2 GLU 367 poor 10 71 - 14 - 217/5.0=2, 2476/1.8=2, 2446/6.9=1, 4.3/2779=1 H LEU 89 - HG2 GLU 67 poor 9 71 - 12 - 217/4.8=2, 2476/1.8=2, 2446/7.0=1, 4.3/2779=1 H ALA 116 - HG2 GLU 367 poor 8 65 - 11 - 2476/1.8=2, 217/5.0=1 H ALA 116 - HG2 GLU 67 poor 7 65 - 10 - 2476/1.8=2 Peak 2478 from c13no.peaks (8.64, 2.37, 35.40 ppm; 5.25 A): 3 out of 4 assignments used, quality = 0.66: H LEU 65 + HG2 GLU 367 OK 38 90 - 43 - 3.6/2454=8, 7.4/2472=6, 5.5/2455=4, 6.6/2456=4...(16) H LEU 65 + HG2 GLU 67 OK 38 90 - 42 - 3.6/2454=7, 7.4/2472=7, 6.6/2456=4, 5.5/2455=4...(15) HE ARG 44 + HG2 GLU 367 OK 10 96 - 11 - 653/1.8=4, ~1820=2, 2348/2.5=1 HE ARG 44 - HG2 GLU 67 poor 10 96 - 10 - 653/1.8=4, ~1820=2 Peak 2479 from c13no.peaks (7.38, 2.12, 29.25 ppm; 3.17 A): 2 out of 36 assignments used, quality = 0.95: H GLU 67 + QB GLU 67 OK 89 100 - 89 - 3.4=82, 950/2.5=8, 2468/2.5=7, 217/4.0=6...(14) H GLU 67 + QB GLU 367 OK 54 100 - 54 - 951=9, 950/2.5=7, 2468/2.5=6, 215/2.5=5...(23) QE PHE 47 - QB GLU 367 OK 16 92 - 18 - 91/6.7=1, 317/6.0=1, 963/4.0=1, 319/7.6=1...(6) H GLU 67 - HB3 GLN 364 OK 16 67 - 24 - 214/3.0=3, 951=3, 210/6.7=3, 954/6.2=2...(8) QE PHE 47 - QB GLU 67 OK 16 92 - 17 - 91/6.2=2, 317/6.2=1, 963/4.0=1, 319/8.4=1 H GLU 67 - HB3 GLN 64 OK 13 67 - 20 - 214/3.0=3, 951=3, 210/8.2=2, 954/7.2=1 H GLU 67 - HB2 GLU 360 OK 12 97 - 12 - 951=2, 1668/5.5=2, 2259/5.9=1, 2475/3.0=1 H GLU 67 - HB2 GLU 60 OK 12 97 - 12 - 951=2, 1668/5.7=1, 2259/6.0=1, 2475/3.0=1 HH2 TRP 72 - HB3 GLN 364 OK 11 58 - 19 - 201/3.0=5, 202/1.8=3, ~2342=2, ~189=2...(7) HH2 TRP 72 - QB GLU 367 OK 10 93 - 11 - 2475/2.5=1, 2468/2.5=1, 2472/2.5=1, ~138=1 HH2 TRP 72 - HB3 GLN 64 OK 10 58 - 17 - 201/3.0=4, 202/1.8=2, ~2342=2, ~189=2...(7) HZ2 TRP 72 - QB GLU 367 poor 9 85 - 11 - 138/2.5=1 HH2 TRP 72 - QB GLU 67 lone 9 93 - 10 - 2475/2.5=1, 2468/2.5=1, ~138=1, 2472/2.5=1 HZ2 TRP 72 - QB GLU 67 poor 9 85 - 10 - 138/2.5=1 HZ2 TRP 72 - HB3 GLN 364 poor 8 51 - 16 - 188/3.0=4, 189/1.8=3, ~201=2, ~202=2 HZ2 TRP 72 - HB3 GLN 64 poor 8 51 - 15 - 188/3.0=4, 189/1.8=3, ~201=2, ~202=2 QE PHE 47 - HB3 GLN 364 lone 5 57 - 9 - 319/6.7=2, 315/6.2=1, 318/6.7=1, 2387/5.7=1 QE PHE 47 - HB3 GLN 64 lone 4 57 - 7 - 319/7.1=1 QE PHE 47 - HB2 GLU 360 lone 3 87 - 4 - QE PHE 47 - HB2 GLU 60 lone 3 87 - 4 - H ILE 100 - QB GLU 367 lone 2 78 - 3 - H ILE 100 - QB GLU 67 lone 2 78 - 3 - HH2 TRP 72 - HB2 GLU 360 lone 2 89 - 2 - HH2 TRP 72 - HB2 GLU 60 lone 2 89 - 2 - H ARG 103 - QB GLU 367 lone 2 65 - 2 - HZ2 TRP 72 - HB2 GLU 360 lone 2 80 - 2 - H ARG 103 - QB GLU 67 lone 1 65 - 2 - HZ2 TRP 72 - HB2 GLU 60 lone 1 80 - 2 - H ILE 100 - HB2 GLU 360 lone 1 73 - 1 - H ILE 100 - HB2 GLU 60 lone 1 73 - 1 - H ARG 103 - HB2 GLU 360 lone 1 61 - 1 - H ARG 103 - HB2 GLU 60 lone 1 61 - 1 - H ILE 100 - HB3 GLN 364 lone 1 46 - 1 - H ILE 100 - HB3 GLN 64 lone 1 46 - 1 - H ARG 103 - HB3 GLN 364 lone 0 37 - 1 - H ARG 103 - HB3 GLN 64 lone 0 37 - 1 - Peak 2481 from c13no.peaks (8.32, 4.21, 59.21 ppm; 4.35 A): 2 out of 12 assignments used, quality = 0.51: H GLN 71 + HA GLU 367 OK 31 89 - 35 - 220=7, 2253/2.5=7, 2516/5.4=6, 4.6/196=3...(9) H GLN 71 + HA GLU 67 OK 29 89 - 33 - 2253/2.5=7, 220=7, 2516/5.4=6, 4.6/196=3...(9) H ARG 74 - HA GLU 367 poor 9 71 - 13 - 2482/2.5=4, 5.5/1785=1 H ARG 74 - HA GLU 67 poor 9 71 - 13 - 2482/2.5=4, 5.5/1785=1 H GLN 71 - HA GLU 360 poor 8 76 - 11 - 2253/3.0=2, 220=2, 5.0/2596=1 H GLN 71 - HA GLU 60 poor 8 76 - 10 - 2253/3.0=2, 220=1 H TYR 52 - HA GLU 367 lone 4 60 - 7 - 2253/2.5=2, 2516/5.4=1, 793/5.2=1 H ARG 74 - HA GLU 360 lone 4 59 - 7 - 2482/3.0=2 H TYR 52 - HA GLU 67 lone 4 60 - 7 - 2253/2.5=2, 2516/5.4=1, 793/5.5=1 H ARG 74 - HA GLU 60 lone 4 59 - 7 - 2482/3.0=1 H TYR 52 - HA GLU 360 lone 2 49 - 3 - H TYR 52 - HA GLU 60 lone 2 49 - 3 - Peak 2482 from c13no.peaks (8.33, 2.12, 29.25 ppm; 4.28 A): 4 out of 12 assignments used, quality = 0.53: H GLN 71 + QB GLU 367 OK 22 78 - 29 - 2481/2.5=9, 2516/5.5=4, 275=3, 278/6.0=2...(11) H GLN 71 + QB GLU 67 OK 22 78 - 28 - 2481/2.5=8, 2516/5.2=4, 275=3, 278/6.2=2...(13) H ARG 74 + QB GLU 367 OK 12 83 - 14 - 2481/2.5=3, 4.6/2464=2, ~2454=1, ~2453=1 H ARG 74 + QB GLU 67 OK 12 83 - 14 - 2481/2.5=3, 4.6/2464=2, ~2454=1, ~2453=1 H GLN 71 - HB3 GLN 364 poor 9 46 - 20 - 271/3.0=2, 275=2, ~2323=2, 3.0/220=1...(8) H GLN 71 - HB3 GLN 64 poor 8 46 - 18 - 271/3.0=2, 275=2, ~2323=1, 3.0/220=1...(8) H ARG 74 - HB2 GLU 360 lone 6 78 - 8 - 4.6/2236=2, 2481/3.0=1 H ARG 74 - HB2 GLU 60 lone 5 78 - 7 - 4.6/2236=1, 2481/3.0=1 H GLN 71 - HB2 GLU 360 lone 5 73 - 7 - 2481/3.0=2 H GLN 71 - HB2 GLU 60 lone 5 73 - 7 - 2481/3.0=2 H ARG 74 - HB3 GLN 364 lone 4 49 - 7 - 4.6/2464=1 H ARG 74 - HB3 GLN 64 lone 3 49 - 7 - 4.6/2464=1 Peak 2483 from c13no.peaks (3.25, 0.97, 22.78 ppm; 3.41 A): 10 out of 18 assignments used, quality = 0.92: HB2 PHE 47 + QD2 LEU 368 OK 33 68 - 48 - 2.4/2530=8, ~306=6, ~1975=6, 3.0/2487=5...(15) HB2 PHE 47 + QD2 LEU 68 OK 32 68 - 48 - 2.4/2530=8, ~306=6, ~1975=6, 3.0/2487=5...(15) HB2 PHE 50 + QD2 LEU 368 OK 32 96 - 34 - ~2510=7, 2013/2.1=6, ~279=6, 2.5/283=6...(8) HB2 PHE 50 + QD2 LEU 68 OK 32 96 - 34 - ~2510=7, 2013/2.1=6, ~279=6, 2.5/283=6...(7) QD ARG 46 + QD2 LEU 368 OK 16 99 - 16 - 5.2/2532=4, 2.1/2505=4, 5.5/2533=2, 7.6/2530=2...(6) QD ARG 46 + QD2 LEU 68 OK 16 99 - 16 - 5.2/2532=4, 2.1/2505=4, 5.5/2533=2, 7.6/2530=2...(6) HA LEU 73 + QD2 LEU 368 OK 15 96 - 16 - 3.0/753=2, 2649=2, 3.0/1900=2 HA LEU 73 + QD2 LEU 68 OK 15 96 - 15 - 3.0/753=2, 2649=2, 3.0/1900=2 HD2 ARG 70 + QD2 LEU 368 OK 12 85 - 15 - 3.3/2505=2, 3.0/2503=2, 2593/6.0=1, 6.6/278=1 HD2 ARG 70 + QD2 LEU 68 OK 12 85 - 14 - 3.3/2505=3, 3.0/2503=2, 6.6/278=1, 2578/8.2=1 HD3 PRO 97 - QD2 LEU 368 lone 5 97 - 5 - HD3 PRO 97 - QD2 LEU 68 lone 5 97 - 5 - HD2 ARG 108 - QD2 LEU 68 lone 2 73 - 3 - HD2 ARG 108 - QD2 LEU 368 lone 2 73 - 3 - QD ARG 103 - QD2 LEU 368 lone 2 100 - 2 - QD ARG 103 - QD2 LEU 68 lone 2 100 - 2 - QD ARG 124 - QD2 LEU 68 lone 0 68 - 1 - QD ARG 124 - QD2 LEU 368 lone 0 68 - 1 - Peak 2484 from c13no.peaks (3.26, 1.05, 26.34 ppm; 3.94 A): 4 out of 14 assignments used, quality = 0.95: HB2 PHE 47 + QD1 LEU 368 OK 55 97 - 56 - 3.0/1975=13, 2.4/306=11, ~2530=7, 1.8/2496=5...(14) HB2 PHE 47 + QD1 LEU 68 OK 54 97 - 56 - 3.0/1975=13, 2.4/306=11, ~2530=7, 1.8/2496=5...(14) HB2 PHE 50 + QD1 LEU 368 OK 51 100 - 51 - 2.5/2510=16, 2013=11, 1.8/2009=9, 4.4/269=7...(12) HB2 PHE 50 + QD1 LEU 68 OK 51 100 - 51 - 2.5/2510=16, 2013=10, 1.8/2009=9, 4.4/269=7...(12) QD ARG 46 - QD1 LEU 368 OK 17 98 - 18 - 6.9/1975=4, 5.5/2512=4, ~2505=3, 7.6/306=2...(6) QD ARG 46 - QD1 LEU 68 OK 17 98 - 18 - 6.9/1975=4, 5.5/2512=4, ~2505=3, 7.6/306=2...(6) HA LEU 73 - QD1 LEU 368 poor 7 63 - 11 - 2483/2.1=2, ~753=1, ~1900=1, ~200=1...(6) HA LEU 73 - QD1 LEU 68 poor 7 63 - 10 - 2483/2.1=2, ~753=1, ~1900=1, ~200=1 HD3 PRO 97 - QD1 LEU 368 lone 4 65 - 7 - 4.8/2509=1 HD3 PRO 97 - QD1 LEU 68 lone 4 65 - 7 - 4.8/2509=1 HD2 ARG 108 - QD1 LEU 68 lone 4 99 - 4 - HD2 ARG 108 - QD1 LEU 368 lone 4 99 - 4 - QD ARG 103 - QD1 LEU 368 lone 1 85 - 2 - QD ARG 103 - QD1 LEU 68 lone 1 85 - 2 - Peak 2485 from c13no.peaks (3.93, 1.05, 26.34 ppm; 3.77 A): 4 out of 16 assignments used, quality = 0.71: HA LEU 65 + QD1 LEU 368 OK 37 97 - 38 - 2378=15, 166/2.1=3, ~2505=3, ~2535=3...(16) HA LEU 65 + QD1 LEU 68 OK 36 97 - 37 - 2378=15, 166/2.1=3, ~2505=3, ~2535=3...(16) QD PRO 38 + QD1 LEU 368 OK 15 100 - 15 - 2.0/2501=2, 1532/2.1=2, ~1518=2, 5.0/2515=1 QD PRO 38 + QD1 LEU 68 OK 14 100 - 14 - 2.0/2501=2, 1532/2.1=2, ~1518=2, 5.0/2515=1 HA LEU 89 - QD1 LEU 368 lone 9 99 - 9 - 3.0/2514=1, 3168/6.2=1, 3191/4.6=1 HA LEU 89 - QD1 LEU 68 lone 9 99 - 9 - 3.0/2514=1, 3168/6.1=1 HA ALA 116 - QD1 LEU 368 lone 7 100 - 7 - 3.0/2514=1 HA ALA 116 - QD1 LEU 68 lone 7 100 - 7 - 3.0/2514=1 HA GLN 59 - QD1 LEU 368 lone 6 63 - 9 - ~841=2, 3.6/2515=1, 4.0/2499=1 HA GLN 59 - QD1 LEU 68 lone 5 63 - 9 - ~841=1, 3.6/2515=1, 4.0/2499=1 HA ALA 115 - QD1 LEU 368 lone 3 98 - 3 - 3.6/2514=1 HA ALA 115 - QD1 LEU 68 lone 3 98 - 3 - QA GLY 106 - QD1 LEU 368 lone 2 73 - 2 - QA GLY 106 - QD1 LEU 68 lone 2 73 - 2 - HA GLN 82 - QD1 LEU 368 lone 1 71 - 2 - HA GLN 82 - QD1 LEU 68 lone 1 71 - 2 - Peak 2486 from c13no.peaks (4.42, 1.05, 26.34 ppm; 3.78 A): 2 out of 12 assignments used, quality = 0.72: HA PHE 47 + QD1 LEU 68 OK 47 99 - 48 - 1975=20, 3.7/306=8, 2487/2.1=7, 3.0/2512=6...(10) HA PHE 47 + QD1 LEU 368 OK 47 99 - 47 - 1975=20, 3.7/306=8, 2487/2.1=7, 3.0/2512=6...(10) HA SER 79 - QD1 LEU 368 poor 8 78 - 11 - 2.9/2514=2, 2487/2.1=2, ~2534=1, ~2528=1 HA VAL 77 - QD1 LEU 368 lone 8 100 - 8 - 2771/2510=1, 2487/2.1=1 HA SER 79 - QD1 LEU 68 poor 8 78 - 10 - 2.9/2514=2, 2487/2.1=2, ~2534=1, ~2528=1 HA VAL 77 - QD1 LEU 68 lone 8 100 - 8 - 2771/2510=1, 2487/2.1=1 HA2 GLY 57 - QD1 LEU 368 lone 6 100 - 6 - 2487/2.1=2 HA2 GLY 57 - QD1 LEU 68 lone 6 100 - 5 - 2487/2.1=2 HB2 SER 79 - QD1 LEU 368 lone 4 78 - 5 - 4.0/2514=2 HB2 SER 79 - QD1 LEU 68 lone 4 78 - 5 - 4.0/2514=2 HA PRO 126 - QD1 LEU 368 lone 1 93 - 1 - HA PRO 126 - QD1 LEU 68 lone 1 93 - 1 - Peak 2487 from c13no.peaks (4.43, 0.97, 22.78 ppm; 4.27 A): 6 out of 14 assignments used, quality = 0.89: HA PHE 47 + QD2 LEU 368 OK 54 100 - 55 - 1975/2.1=18, 3.7/2530=10, 3.0/2533=6, 3.0/2508=6...(13) HA PHE 47 + QD2 LEU 68 OK 54 100 - 54 - 1975/2.1=18, 3.7/2530=10, 3.0/2533=6, 3.0/2508=6...(13) HA2 GLY 57 + QD2 LEU 368 OK 16 97 - 16 - 3.7/2156=3, 3.7/2145=3, 2.9/2533=2, 5.9/2140=2...(7) HA2 GLY 57 + QD2 LEU 68 OK 15 97 - 16 - 3.7/2156=3, 3.7/2145=3, 2.9/2533=2, 5.9/2140=2...(7) HA SER 79 + QD2 LEU 368 OK 14 97 - 14 - 2.9/2534=3, 2486/2.1=2, ~2514=2, ~2528=1...(7) HA SER 79 + QD2 LEU 68 OK 13 97 - 13 - 2.9/2534=3, 2486/2.1=2, ~2514=2, ~2528=1 HA VAL 77 - QD2 LEU 368 lone 10 98 - 10 - 2486/2.1=2, 6.8/2534=1 HA VAL 77 - QD2 LEU 68 lone 9 98 - 10 - 2486/2.1=2, 6.8/2534=1 HB2 SER 79 - QD2 LEU 368 lone 7 97 - 7 - 4.0/2534=3, ~2486=1, 2486/2.1=1 HB2 SER 79 - QD2 LEU 68 lone 6 97 - 7 - 4.0/2534=2, ~2486=1 HA PRO 126 - QD2 LEU 368 lone 2 100 - 2 - HA PRO 126 - QD2 LEU 68 lone 2 100 - 2 - HA PRO 109 - QD2 LEU 68 lone 1 63 - 2 - HA PRO 109 - QD2 LEU 368 lone 1 63 - 1 - Peak 2488 from c13no.peaks (2.71, 4.07, 58.02 ppm; 4.54 A): 8 out of 10 assignments used, quality = 0.81: HG2 GLN 71 + HA LEU 368 OK 26 99 - 27 - 5.0/2516=9, 2507/3.9=5, 2455/7.0=3, 2497/3.9=3...(8) HG2 GLN 71 + HA LEU 68 OK 26 99 - 26 - 5.0/2516=8, 2507/3.9=4, 2455/6.8=3, 2452/6.8=3...(8) HB3 ASP 120 + HA LEU 368 OK 19 100 - 19 - 1487/3.0=4, 1488/3.9=3, ~1490=3, 2497/3.9=3...(6) HB3 ASP 120 + HA LEU 68 OK 19 100 - 19 - 1487/3.0=4, 1488/3.9=3, ~1490=3, 2497/3.9=2...(6) HG2 GLN 64 + HA LEU 368 OK 18 96 - 19 - 2497/3.9=4, 2507/3.9=3, 2455/7.0=2, 2452/7.0=2...(6) HG2 GLN 64 + HA LEU 68 OK 17 96 - 18 - 2497/3.9=4, 2507/3.9=3, 2455/6.8=2, 2452/6.8=2...(6) HA ARG 44 + HA LEU 368 OK 12 85 - 14 - 2497/3.9=2, 2507/3.9=2, 1152/3.0=1 HA ARG 44 + HA LEU 68 OK 12 85 - 14 - 2497/3.9=2, 2507/3.9=2, 1152/3.0=1 QB PRO 40 - HA LEU 368 poor 8 78 - 10 - ~1563=1, 6.5/2518=1, 2.9/1555=1 QB PRO 40 - HA LEU 68 lone 8 78 - 10 - ~1563=1, 2.9/1555=1, 6.5/2518=1 Peak 2489 from c13no.peaks (0.97, 1.51, 43.23 ppm; 3.71 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 68 + HB3 LEU 68 OK 100 100 - 100 - 3.1=100 QD2 LEU 68 + HB3 LEU 368 OK 86 100 - 86 - 2503=14, 2.1/2490=13, 2506/1.8=12, 196/3.0=11...(37) ?HB3 LEU 73 - HB3 LEU 368 OK 20 100 - 20 - 201/1.8=4, 196/3.0=3, 1904/8.8=3, 970/4.0=2...(7) HG LEU 65 - HB3 LEU 368 OK 16 99 - 16 - 201/1.8=2, ~2505=2, 196/3.0=1, 956/6.4=1...(8) ?HB3 LEU 73 - HB3 LEU 68 OK 15 100 - 15 - 196/3.0=3, 201/1.8=3, 970/4.0=2 HG LEU 65 - HB3 LEU 68 OK 14 99 - 14 - 201/1.8=2, ~2505=2, 196/3.0=1, 956/7.0=1...(6) QG2 VAL 119 - HB3 LEU 368 lone 9 93 - 10 - 6.6/1490=1, 6.6/1487=1 QG2 VAL 119 - HB3 LEU 68 lone 9 93 - 9 - 6.6/1490=1 Peak 2490 from c13no.peaks (1.05, 1.51, 43.23 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 68 + HB3 LEU 68 OK 100 100 - 100 - 3.1=100 QD1 LEU 68 + HB3 LEU 368 OK 89 100 - 90 - 2500/1.8=15, 2502=13, 195/3.0=12, 2.1/2489=12...(38) ?HB3 LEU 73 - HB3 LEU 368 OK 19 100 - 19 - 200/1.8=4, 195/3.0=4, 971/4.0=4, 955/6.4=3...(6) ?HB3 LEU 73 - HB3 LEU 68 OK 17 100 - 17 - 200/1.8=4, 195/3.0=4, 971/4.0=3, 955/7.0=3...(6) Peak 2491 from c13no.peaks (2.17, 1.51, 43.23 ppm; 3.71 A): 2 out of 14 assignments used, quality = 1.00: HB2 LEU 68 + HB3 LEU 68 OK 98 98 - 100 - 1.8=100 HB2 LEU 68 + HB3 LEU 368 OK 87 98 - 89 - 2493=14, 2500/3.1=10, 3.1/2490=10, 193/3.0=10...(37) HG3 PRO 58 - HB3 LEU 368 OK 11 73 - 14 - ~2156=2, ~2145=2, ~2140=1, ~2131=1...(7) HG3 PRO 58 - HB3 LEU 68 OK 10 73 - 14 - ~2145=2, ~2156=2, ~2140=1, ~2131=1...(6) HG3 MET 83 - HB3 LEU 368 poor 8 78 - 10 - ~1638=1, 3.3/1645=1 HG3 MET 83 - HB3 LEU 68 lone 8 78 - 9 - ~1638=1, 3.3/1645=1 HB VAL 77 - HB3 LEU 368 lone 7 83 - 8 - 2.1/1729=1 HB VAL 77 - HB3 LEU 68 lone 6 83 - 8 - QG GLU 53 - HB3 LEU 368 lone 3 85 - 4 - QG GLU 53 - HB3 LEU 68 lone 3 85 - 4 - HG2 PRO 98 - HB3 LEU 368 lone 2 90 - 2 - HG2 PRO 98 - HB3 LEU 68 lone 2 90 - 2 - HG3 GLU 41 - HB3 LEU 368 lone 1 76 - 2 - HG3 GLU 41 - HB3 LEU 68 lone 1 76 - 2 - Peak 2492 from c13no.peaks (2.04, 1.51, 43.23 ppm; 4.07 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 68 + HB3 LEU 68 OK 100 100 - 100 - 3.0=100 HG LEU 68 + HB3 LEU 368 OK 91 100 - 91 - 2.1/2490=15, 2.1/2489=13, 3.0/2491=12, 199/1.8=12...(34) QG PRO 38 - HB3 LEU 368 OK 20 99 - 20 - 1527=2, 199/1.8=2, ~1518=2, 2501/3.1=2...(8) QG PRO 38 - HB3 LEU 68 OK 19 99 - 19 - 1527=2, 199/1.8=2, ~1518=2, 2501/3.1=2...(8) HG3 GLN 101 - HB3 LEU 368 lone 9 95 - 9 - 4105/4.0=1, 194/3.0=1, 199/1.8=1 HB2 GLN 101 - HB3 LEU 368 lone 8 89 - 9 - 3535/4.0=1, 194/3.0=1, 199/1.8=1 HG3 GLN 101 - HB3 LEU 68 lone 8 95 - 9 - 4105/4.0=1, 194/3.0=1 HB2 GLN 101 - HB3 LEU 68 lone 8 89 - 9 - 3535/4.0=1, 194/3.0=1 HB3 PRO 97 - HB3 LEU 368 lone 7 100 - 7 - HB3 PRO 97 - HB3 LEU 68 lone 6 100 - 6 - HB2 GLU 41 - HB3 LEU 368 lone 3 96 - 3 - HB2 GLU 41 - HB3 LEU 68 lone 3 96 - 3 - QB GLU 99 - HB3 LEU 368 lone 3 99 - 3 - QB GLU 99 - HB3 LEU 68 lone 3 99 - 3 - HB2 GLU 81 - HB3 LEU 368 lone 2 68 - 3 - HB2 GLU 81 - HB3 LEU 68 lone 2 68 - 3 - QB GLU 54 - HB3 LEU 368 lone 2 78 - 3 - QB GLU 54 - HB3 LEU 68 lone 2 78 - 2 - HB2 GLU 113 - HB3 LEU 368 lone 1 76 - 2 - HB2 GLU 125 - HB3 LEU 368 lone 1 85 - 1 - HB2 GLU 125 - HB3 LEU 68 lone 1 85 - 1 - HB2 GLU 113 - HB3 LEU 68 lone 1 76 - 1 - QG PRO 126 - HB3 LEU 368 lone 1 63 - 1 - QG PRO 126 - HB3 LEU 68 lone 1 63 - 1 - Peak 2493 from c13no.peaks (1.52, 2.16, 43.23 ppm; 3.71 A): 2 out of 18 assignments used, quality = 1.00: HB3 LEU 68 + HB2 LEU 68 OK 100 100 - 100 - 1.8=100 HB3 LEU 68 + HB2 LEU 368 OK 89 100 - 89 - 2491=17, 2490/3.1=10, 3.0/193=10, 3.1/200=10...(37) HG3 ARG 70 - HB2 LEU 368 OK 20 97 - 20 - 2603/6.7=2, 2494/3.0=2, 2503/3.1=2, 2502/3.1=2...(12) HG3 ARG 70 - HB2 LEU 68 OK 16 97 - 16 - 2503/3.1=2, 2494/3.0=2, 2502/3.1=2, 2603/7.7=2...(9) HB3 ARG 78 - HB2 LEU 368 OK 10 97 - 11 - 4.6/2521=1 HB3 ARG 78 - HB2 LEU 68 lone 9 97 - 10 - HB2 ARG 44 - HB2 LEU 368 lone 8 92 - 9 - 2503/3.1=1 HB2 ARG 44 - HB2 LEU 68 lone 8 92 - 9 - 2503/3.1=1 HB2 LEU 96 - HB2 LEU 368 poor 8 65 - 12 - 2494/3.0=1, 3.0/197=1 HB2 LEU 96 - HB2 LEU 68 poor 7 65 - 11 - 2494/3.0=1 QB ALA 117 - HB2 LEU 368 lone 6 100 - 6 - QB ALA 117 - HB2 LEU 68 lone 6 100 - 5 - HB3 LYS 80 - HB2 LEU 368 lone 4 85 - 5 - HB3 LYS 80 - HB2 LEU 68 lone 4 85 - 4 - QG ARG 108 - HB2 LEU 368 lone 3 97 - 3 - QG ARG 108 - HB2 LEU 68 lone 2 97 - 2 - ?HB3 LEU 73 - HB2 LEU 368 lone 0 60 - 1 - ?HB3 LEU 73 - HB2 LEU 68 lone 0 60 - 1 - Peak 2494 from c13no.peaks (1.52, 4.07, 58.02 ppm; 4.08 A): 2 out of 20 assignments used, quality = 1.00: HB3 LEU 68 + HA LEU 68 OK 99 99 - 100 - 3.0=100 HB3 LEU 68 + HA LEU 368 OK 90 99 - 91 - 1.8/193=15, 3.1/195=13, 3.1/196=13, 2491/3.0=12...(38) HG3 ARG 70 - HA LEU 368 OK 27 99 - 28 - 5.0/2516=7, 2596/5.4=2, 2603/7.0=2, 2493/3.0=2...(11) HG3 ARG 70 - HA LEU 68 OK 24 99 - 24 - 5.0/2516=7, 2603/6.5=3, 2596/5.4=2, 213/8.3=2...(9) HB2 LEU 96 - HA LEU 368 OK 15 78 - 19 - 1.8/903=2, 914=2, 3.2/927=1, 3.2/931=1...(7) HB2 LEU 96 - HA LEU 68 OK 15 78 - 19 - 1.8/903=2, 914=2, 3.2/927=1, 3.2/931=1...(7) HB3 ARG 78 - HA LEU 368 OK 10 99 - 10 - 2493/3.0=1, 2783/7.0=1, 4.6/2517=1 HB3 ARG 78 - HA LEU 68 lone 9 99 - 9 - 2783/6.8=1, 2493/3.0=1, 4.6/2517=1 QB ALA 117 - HA LEU 368 lone 8 100 - 8 - 1693/3.0=1 HB2 ARG 44 - HA LEU 368 poor 8 83 - 10 - 3.0/2488=2, 2503/3.9=1 QB ALA 117 - HA LEU 68 lone 8 100 - 8 - 1693/3.0=1 HB2 ARG 44 - HA LEU 68 lone 8 83 - 10 - 3.0/2488=2, 2503/3.9=1 HB3 LYS 80 - HA LEU 368 lone 4 73 - 6 - ~2891=1 HB3 LYS 80 - HA LEU 68 lone 4 73 - 6 - ~2891=1 QB ALA 63 - HA LEU 368 lone 3 65 - 5 - 6.6/2488=1 QB ALA 63 - HA LEU 68 lone 3 65 - 5 - 6.6/2488=1 QG ARG 108 - HA LEU 68 lone 3 99 - 3 - QG ARG 108 - HA LEU 368 lone 3 99 - 3 - ?HB3 LEU 73 - HA LEU 368 lone 0 60 - 1 - ?HB3 LEU 73 - HA LEU 68 lone 0 60 - 1 - Peak 2496 from c13no.peaks (3.05, 1.05, 26.34 ppm; 4.99 A): 4 out of 12 assignments used, quality = 0.94: HB3 PHE 47 + QD1 LEU 368 OK 65 89 - 73 - 3.0/1975=19, 2.4/306=15, ~2530=11, 1.8/2484=10...(15) HB3 PHE 47 + QD1 LEU 68 OK 64 89 - 73 - 3.0/1975=19, 2.4/306=15, ~2530=11, 1.8/2484=10...(15) HD3 ARG 66 + QD1 LEU 368 OK 33 93 - 35 - ~2504=5, 7.9/2378=4, 2508/2.1=4, 2434/6.6=4...(10) HD3 ARG 66 + QD1 LEU 68 OK 29 93 - 31 - ~2504=6, 7.9/2378=4, 2434/7.0=4, 2508/2.1=3...(8) HB2 CYS 49 - QD1 LEU 368 OK 17 60 - 28 - 4.7/778=9, 7.1/2510=8, 6.6/2013=6, 6.6/2009=6 HB2 CYS 49 - QD1 LEU 68 OK 16 60 - 27 - 4.7/778=8, 7.1/2510=8, 6.6/2013=6, 6.6/2009=6 HB3 PHE 92 - QD1 LEU 68 OK 14 100 - 13 - 2.4/151=3, 4.4/2513=2, 2508/2.1=2 HB3 PHE 92 - QD1 LEU 368 OK 13 100 - 13 - 2.4/151=3, 4.4/2513=2, 2508/2.1=2 HD2 ARG 78 - QD1 LEU 368 OK 13 97 - 13 - 2508/2.1=2, 6.4/2514=2, 3.5/2502=1 HD2 ARG 78 - QD1 LEU 68 OK 12 97 - 13 - 2508/2.1=2, 6.4/2514=2, 3.5/2502=1 HE2 LYS 80 - QD1 LEU 68 lone 4 60 - 7 - 2508/2.1=1 HE2 LYS 80 - QD1 LEU 368 lone 4 60 - 7 - Peak 2497 from c13no.peaks (2.72, 1.05, 26.34 ppm; 4.76 A): 8 out of 10 assignments used, quality = 0.93: HG2 GLN 64 + QD1 LEU 368 OK 40 99 - 41 - 3.5/2512=6, 1.8/2499=6, 6.8/2378=5, 3.5/929=5...(13) HG2 GLN 64 + QD1 LEU 68 OK 40 99 - 40 - 3.5/2512=6, 1.8/2499=6, 6.8/2378=5, 3.5/929=5...(11) HG2 GLN 71 + QD1 LEU 368 OK 26 95 - 27 - 2507/2.1=6, 2488/3.9=5, ~281=4, ~282=3...(9) HG2 GLN 71 + QD1 LEU 68 OK 25 95 - 27 - 2507/2.1=6, 2488/3.9=4, ~281=4, ~282=3...(9) HB3 ASP 120 + QD1 LEU 368 OK 24 100 - 24 - 1488/2.1=5, 1487/3.1=4, 2488/3.9=3, ~1490=3...(7) HB3 ASP 120 + QD1 LEU 68 OK 23 100 - 23 - 1488/2.1=5, 1487/3.1=4, 2488/3.9=3, ~1490=3...(6) HA ARG 44 + QD1 LEU 368 OK 21 93 - 22 - 2507/2.1=3, 3.6/2513=3, 2488/3.9=2, 1152/3.1=2...(8) HA ARG 44 + QD1 LEU 68 OK 20 93 - 22 - 2507/2.1=3, 3.6/2513=3, 2488/3.9=2, 1152/3.1=2...(7) QB PRO 40 - QD1 LEU 368 lone 7 89 - 8 - 2488/3.9=1, 6.5/2515=1, 5.5/806=1 QB PRO 40 - QD1 LEU 68 lone 7 89 - 8 - 2488/3.9=1, 6.5/2515=1 Peak 2498 from c13no.peaks (2.61, 1.05, 26.34 ppm; 4.82 A): 4 out of 10 assignments used, quality = 0.97: HB3 PHE 50 + QD1 LEU 368 OK 65 100 - 65 - 2.5/2510=21, 2009=17, 1.8/2013=14, 4.4/269=11...(12) HB3 PHE 50 + QD1 LEU 68 OK 65 100 - 65 - 2.5/2510=21, 2009=17, 1.8/2013=14, 4.4/269=11...(12) HB2 CYS 69 + QD1 LEU 68 OK 55 95 - 58 - 7.1=32, 4.0/2515=11, 1.8/2499=10, 6.1/195=9...(9) HB2 CYS 69 + QD1 LEU 368 OK 53 95 - 56 - 4.0/2515=10, 1.8/2499=10, 6.1/195=8, 2552/5.2=7...(15) HD3 ARG 44 - QD1 LEU 368 OK 15 99 - 15 - 5.4/2497=2, 6.2/2513=2, 1799/3.1=1 HD3 ARG 44 - QD1 LEU 68 OK 15 99 - 15 - 5.4/2497=2, 6.2/2513=2, 1799/3.1=1 HG2 MET 83 - QD1 LEU 368 OK 12 85 - 14 - 2961/2.1=2, ~1638=2, ~2960=1, 1.8/2500=1...(6) HG2 MET 83 - QD1 LEU 68 OK 11 85 - 13 - 2961/2.1=2, ~1638=1, ~2960=1, 1.8/2500=1 HB3 ASP 37 - QD1 LEU 368 lone 5 71 - 8 - 4.4/2485=3, 6.0/2501=1, ~1522=1 HB3 ASP 37 - QD1 LEU 68 lone 5 71 - 7 - 4.4/2485=3, 6.0/2501=1 Peak 2499 from c13no.peaks (2.50, 1.05, 26.34 ppm; 4.78 A): 6 out of 8 assignments used, quality = 0.93: HB3 CYS 69 + QD1 LEU 68 OK 54 97 - 55 - 7.1=31, 986/5.2=11, 6.1/195=9, 1.8/2498=7...(9) HB3 CYS 69 + QD1 LEU 368 OK 53 97 - 54 - 4.0/2515=10, 6.1/195=8, 986/5.2=8, 1.8/2498=7...(16) HG3 GLN 64 + QD1 LEU 368 OK 33 90 - 36 - 1.8/2497=7, 3.5/2512=6, 6.8/2378=5, 3.5/929=5...(9) HG3 GLN 64 + QD1 LEU 68 OK 32 90 - 36 - 1.8/2497=7, 3.5/2512=6, 6.8/2378=5, 3.5/929=5...(8) HG2 GLN 59 + QD1 LEU 368 OK 15 100 - 15 - 3.5/2509=2, 2224/5.2=2, 5.1/2515=2, 2223/4.6=1...(7) HG2 GLN 59 + QD1 LEU 68 OK 15 100 - 15 - 3.5/2509=3, 2224/5.2=2, 5.1/2515=1, 2223/4.8=1...(7) QB GLU 90 - QD1 LEU 368 lone 6 65 - 9 - ~1148=2, 5.3/2485=1, 3205/6.6=1, 6.3/2514=1 QB GLU 90 - QD1 LEU 68 lone 6 65 - 9 - ~1148=2, 5.3/2485=1 Peak 2500 from c13no.peaks (2.17, 1.05, 26.34 ppm; 3.47 A): 2 out of 14 assignments used, quality = 1.00: HB2 LEU 68 + QD1 LEU 68 OK 98 98 - 100 - 3.1=100 HB2 LEU 68 + QD1 LEU 368 OK 83 98 - 84 - 200=14, 1.8/2490=12, 3.0/195=10, 2506/2.1=10...(37) HG3 PRO 58 - QD1 LEU 368 OK 11 73 - 15 - ~2156=2, ~2145=2, ~2140=2, ~2131=2...(7) HG3 PRO 58 - QD1 LEU 68 OK 11 73 - 14 - ~2156=2, ~2145=2, ~2140=2, ~2131=2...(6) HG3 MET 83 - QD1 LEU 368 lone 6 78 - 7 - ~2961=1 HG3 MET 83 - QD1 LEU 68 lone 5 78 - 7 - HB VAL 77 - QD1 LEU 368 lone 4 83 - 5 - 3.0/2486=1 HB VAL 77 - QD1 LEU 68 lone 4 83 - 5 - 3.0/2486=1 QG GLU 53 - QD1 LEU 368 lone 4 85 - 5 - QG GLU 53 - QD1 LEU 68 lone 4 85 - 5 - HG2 PRO 98 - QD1 LEU 368 lone 1 90 - 1 - HG3 GLU 41 - QD1 LEU 368 lone 1 76 - 2 - HG2 PRO 98 - QD1 LEU 68 lone 1 90 - 1 - HG3 GLU 41 - QD1 LEU 68 lone 1 76 - 1 - Peak 2501 from c13no.peaks (2.04, 1.05, 26.34 ppm; 3.30 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 68 + QD1 LEU 68 OK 100 100 - 100 - 2.1=100 HG LEU 68 + QD1 LEU 368 OK 65 100 - 65 - 3.0/2500=9, 3.0/2490=8, 4.3/195=6, 199/3.1=6...(24) QG PRO 38 - QD1 LEU 368 OK 14 99 - 14 - 2.0/2485=3, ~1518=2, 2492/3.1=1, 199/3.1=1 QG PRO 38 - QD1 LEU 68 OK 13 99 - 13 - 2.0/2485=3, ~1518=2, 2492/3.1=1, 199/3.1=1 HG3 GLN 101 - QD1 LEU 368 lone 5 95 - 5 - HG3 GLN 101 - QD1 LEU 68 lone 4 95 - 5 - HB2 GLN 101 - QD1 LEU 368 lone 4 89 - 5 - HB2 GLN 101 - QD1 LEU 68 lone 4 89 - 5 - HB3 PRO 97 - QD1 LEU 368 lone 4 100 - 4 - HB3 PRO 97 - QD1 LEU 68 lone 4 100 - 4 - HB2 GLU 41 - QD1 LEU 368 lone 2 96 - 2 - HB2 GLU 41 - QD1 LEU 68 lone 2 96 - 2 - QB GLU 99 - QD1 LEU 368 lone 1 99 - 1 - QB GLU 99 - QD1 LEU 68 lone 1 99 - 1 - QB GLU 54 - QD1 LEU 368 lone 1 78 - 1 - QB GLU 54 - QD1 LEU 68 lone 1 78 - 1 - HB2 GLU 81 - QD1 LEU 368 lone 1 68 - 1 - HB2 GLU 81 - QD1 LEU 68 lone 1 68 - 1 - HB2 GLU 113 - QD1 LEU 368 lone 1 76 - 1 - HB2 GLU 113 - QD1 LEU 68 lone 1 76 - 1 - HB2 GLU 125 - QD1 LEU 368 lone 1 85 - 1 - HB2 GLU 125 - QD1 LEU 68 lone 1 85 - 1 - QG PRO 126 - QD1 LEU 368 lone 0 63 - 1 - QG PRO 126 - QD1 LEU 68 lone 0 63 - 1 - Peak 2502 from c13no.peaks (1.52, 1.05, 26.34 ppm; 3.62 A): 2 out of 20 assignments used, quality = 1.00: HB3 LEU 68 + QD1 LEU 68 OK 99 99 - 100 - 3.1=100 HB3 LEU 68 + QD1 LEU 368 OK 86 99 - 87 - 2490=16, 1.8/2500=14, 3.0/195=11, 2489/2.1=10...(38) HG3 ARG 70 - QD1 LEU 68 OK 20 99 - 20 - 2503/2.1=2, ~2505=2, 2603/7.4=2, 8.0/2515=2...(11) HG3 ARG 70 - QD1 LEU 368 OK 20 99 - 20 - 2503/2.1=2, 2493/3.1=2, ~2505=2, 1527/2.1=2...(11) HB3 ARG 78 - QD1 LEU 368 OK 10 99 - 10 - 4.6/2514=1, 2503/2.1=1 HB3 ARG 78 - QD1 LEU 68 lone 10 99 - 10 - 4.6/2514=1, 2503/2.1=1 HB2 LEU 96 - QD1 LEU 368 poor 9 78 - 11 - 3.8/2509=1 HB2 ARG 44 - QD1 LEU 368 poor 9 83 - 11 - 3.0/2497=2, 2503/2.1=1, 4.6/2513=1, ~2507=1 HB2 ARG 44 - QD1 LEU 68 poor 9 83 - 10 - 3.0/2497=2, 2503/2.1=1, 4.6/2513=1, ~2507=1 HB2 LEU 96 - QD1 LEU 68 poor 8 78 - 11 - 3.8/2509=1 QB ALA 63 - QD1 LEU 368 poor 8 65 - 12 - 3.6/2513=3, 7.4/2378=2, 6.6/2497=1, 6.6/2499=1 QB ALA 63 - QD1 LEU 68 poor 8 65 - 11 - 3.6/2513=3, 7.4/2378=2, 6.6/2497=1, 6.6/2499=1 QB ALA 117 - QD1 LEU 368 lone 6 100 - 6 - QB ALA 117 - QD1 LEU 68 lone 6 100 - 6 - HB3 LYS 80 - QD1 LEU 368 lone 4 73 - 5 - HB3 LYS 80 - QD1 LEU 68 lone 4 73 - 5 - QG ARG 108 - QD1 LEU 68 lone 3 99 - 3 - QG ARG 108 - QD1 LEU 368 lone 3 99 - 3 - ?HB3 LEU 73 - QD1 LEU 368 lone 0 60 - 1 - ?HB3 LEU 73 - QD1 LEU 68 lone 0 60 - 1 - Peak 2503 from c13no.peaks (1.52, 0.97, 22.78 ppm; 3.41 A): 2 out of 18 assignments used, quality = 1.00: HB3 LEU 68 + QD2 LEU 68 OK 100 100 - 100 - 3.1=100 HB3 LEU 68 + QD2 LEU 368 OK 80 100 - 81 - 2489=12, 2490/2.1=11, 1.8/2506=10, 3.0/196=10...(33) HG3 ARG 70 - QD2 LEU 368 OK 19 97 - 20 - 2.5/2505=3, 5.0/278=2, 2502/2.1=2, 2493/3.1=1...(10) HG3 ARG 70 - QD2 LEU 68 OK 19 97 - 20 - 2.5/2505=3, 5.0/278=2, 2502/2.1=2, 3.0/2483=1...(11) HB2 ARG 44 - QD2 LEU 368 OK 11 92 - 12 - 5.8/1633=2, 7.9/2532=2, 3.0/2507=2, 6.1/1582=1 HB2 ARG 44 - QD2 LEU 68 OK 11 92 - 12 - 5.8/1633=2, 7.9/2532=2, 3.0/2507=2, 6.1/1582=1 HB3 ARG 78 - QD2 LEU 368 lone 9 97 - 9 - 4.6/2534=1 HB3 ARG 78 - QD2 LEU 68 lone 9 97 - 9 - 4.6/2534=1 HB2 LEU 96 - QD2 LEU 368 lone 6 65 - 9 - HB2 LEU 96 - QD2 LEU 68 lone 6 65 - 9 - QB ALA 117 - QD2 LEU 368 lone 6 100 - 6 - QB ALA 117 - QD2 LEU 68 lone 5 100 - 5 - HB3 LYS 80 - QD2 LEU 368 lone 4 85 - 5 - HB3 LYS 80 - QD2 LEU 68 lone 4 85 - 5 - QG ARG 108 - QD2 LEU 68 lone 3 97 - 3 - QG ARG 108 - QD2 LEU 368 lone 3 97 - 3 - ?HB3 LEU 73 - QD2 LEU 68 lone 0 60 - 0 - ?HB3 LEU 73 - QD2 LEU 368 lone 0 60 - 0 - Peak 2504 from c13no.peaks (1.59, 0.97, 22.78 ppm; 3.39 A): 4 out of 18 assignments used, quality = 0.62: QG ARG 66 + QD2 LEU 68 OK 26 100 - 26 - 8.2=7, 4.2/956=2, 8.6/809=2, 1528/2.1=2...(11) QG ARG 66 + QD2 LEU 368 OK 24 100 - 24 - 4.2/956=2, 8.6/809=2, 1528/2.1=2, 2.5/2508=2...(11) QB ALA 43 + QD2 LEU 368 OK 18 87 - 21 - 1633=6, 2.1/1582=3, 1528/2.1=3, 8.3/2532=1 QB ALA 43 + QD2 LEU 68 OK 18 87 - 21 - 1633=6, 2.1/1582=3, 1528/2.1=3, 8.3/2532=1 QG ARG 48 - QD2 LEU 368 poor 7 65 - 11 - 6.9/2530=2, 6.1/2487=2, 6.5/2533=1 QG ARG 48 - QD2 LEU 68 poor 7 65 - 11 - 6.9/2530=2, 6.1/2487=2, 6.5/2533=1 HG LEU 45 - QD2 LEU 368 lone 6 73 - 8 - 5.0/2532=4 HG LEU 45 - QD2 LEU 68 lone 6 73 - 8 - 5.0/2532=4 QG ARG 74 - QD2 LEU 368 lone 6 100 - 6 - QG ARG 74 - QD2 LEU 68 lone 6 100 - 6 - QB ALA 95 - QD2 LEU 368 lone 5 81 - 6 - QB ALA 95 - QD2 LEU 68 lone 5 81 - 6 - HG12 ILE 100 - QD2 LEU 368 lone 5 93 - 5 - HG12 ILE 100 - QD2 LEU 68 lone 4 93 - 5 - HB3 LEU 122 - QD2 LEU 368 lone 3 78 - 3 - HB3 LEU 122 - QD2 LEU 68 lone 3 78 - 3 - ?HB3 LEU 73 - QD2 LEU 68 lone 0 50 - 0 - ?HB3 LEU 73 - QD2 LEU 368 lone 0 50 - 0 - Peak 2505 from c13no.peaks (1.95, 0.97, 22.78 ppm; 2.93 A): 5 out of 26 assignments used, quality = 0.53: HB2 LEU 65 + QD2 LEU 368 OK 18 100 - 18 - ~2378=3, 4.0/2535=2, ~2485=2, 172=2...(7) HB2 LEU 65 + QD2 LEU 68 OK 17 100 - 17 - ~2378=3, ~2485=2, 4.0/2535=2, 1.8/178=2...(7) QB ARG 46 + QD2 LEU 368 OK 12 71 - 16 - 3.3/2532=4, 5.9/2530=2, 4.8/2487=2, 4.0/2533=2 QB ARG 46 + QD2 LEU 68 OK 12 71 - 16 - 3.3/2532=4, 4.8/2487=2, 5.9/2530=2, 4.0/2533=2 QB ARG 70 + QD2 LEU 68 OK 11 60 - 18 - 7.8=5, 6.2/2535=2, 4.0/278=2, 2.5/2503=1 QB ARG 70 - QD2 LEU 368 poor 9 60 - 15 - 4.0/278=2, 6.2/2535=2, 2.5/2503=1, 7.6/809=1 HB3 GLN 101 - QD2 LEU 368 lone 3 100 - 3 - HB3 GLN 101 - QD2 LEU 68 lone 3 100 - 3 - HB2 ARG 74 - QD2 LEU 368 lone 2 63 - 3 - HB2 ARG 74 - QD2 LEU 68 lone 2 63 - 3 - HG LEU 122 - QD2 LEU 368 lone 2 92 - 2 - HG LEU 118 - QD2 LEU 68 lone 2 92 - 2 - HG LEU 122 - QD2 LEU 68 lone 1 92 - 2 - HG LEU 118 - QD2 LEU 368 lone 1 92 - 2 - HB2 GLU 53 - QD2 LEU 368 lone 1 73 - 2 - HB2 GLU 53 - QD2 LEU 68 lone 1 73 - 2 - HB2 LEU 93 - QD2 LEU 68 lone 1 85 - 1 - HB2 LEU 93 - QD2 LEU 368 lone 1 85 - 1 - HB VAL 104 - QD2 LEU 368 lone 1 90 - 1 - HB VAL 104 - QD2 LEU 68 lone 1 90 - 1 - HB3 GLU 81 - QD2 LEU 368 lone 1 97 - 1 - HB3 GLU 81 - QD2 LEU 68 lone 1 97 - 1 - QB ARG 123 - QD2 LEU 68 lone 1 73 - 1 - QB ARG 123 - QD2 LEU 368 lone 1 73 - 1 - HB3 GLU 125 - QD2 LEU 368 lone 1 93 - 1 - HB3 GLU 125 - QD2 LEU 68 lone 1 93 - 1 - Peak 2506 from c13no.peaks (2.17, 0.97, 22.78 ppm; 3.32 A): 2 out of 20 assignments used, quality = 1.00: HB2 LEU 68 + QD2 LEU 68 OK 100 100 - 100 - 3.1=100 HB2 LEU 68 + QD2 LEU 368 OK 79 100 - 79 - 201=11, 2500/2.1=11, 1.8/2489=10, 3.0/196=9...(32) QB GLN 71 - QD2 LEU 368 OK 13 68 - 20 - 2.5/2507=3, 3.3/278=3, 3.9/281=3, 3.9/282=2 QB GLN 71 - QD2 LEU 68 OK 13 68 - 19 - 2.5/2507=3, 3.3/278=3, 3.9/281=3, 3.9/282=2...(7) HG3 PRO 58 - QD2 LEU 368 OK 10 60 - 17 - 2.3/2156=3, 2.3/2140=3, 2.3/2131=2, 2.3/2145=2...(6) HB3 GLN 64 - QD2 LEU 368 poor 10 68 - 14 - 4.6/2535=2, 3.0/2507=2, ~2497=2, ~2499=1 HG3 PRO 58 - QD2 LEU 68 poor 10 60 - 16 - 2.3/2156=3, 2.3/2140=2, 2.3/2131=2, 2.3/2145=2...(6) HB3 GLN 64 - QD2 LEU 68 poor 9 68 - 14 - 4.6/2535=2, 3.0/2507=2, ~2497=2, ~2499=1 HG3 MET 83 - QD2 LEU 368 lone 7 89 - 8 - 1.8/2961=1, 4.9/1075=1 HG3 MET 83 - QD2 LEU 68 lone 7 89 - 8 - 1.8/2961=1 QG GLU 53 - QD2 LEU 368 lone 5 93 - 5 - QG GLU 53 - QD2 LEU 68 lone 4 93 - 5 - HB VAL 77 - QD2 LEU 368 lone 3 71 - 5 - HB VAL 77 - QD2 LEU 68 lone 3 71 - 5 - QG GLU 90 - QD2 LEU 368 lone 2 65 - 3 - 4.4/1148=1 QG GLU 90 - QD2 LEU 68 lone 2 65 - 3 - 4.4/1148=1 HG3 GLU 41 - QD2 LEU 368 lone 1 63 - 2 - HG3 GLU 41 - QD2 LEU 68 lone 1 63 - 2 - HG2 PRO 98 - QD2 LEU 368 lone 1 81 - 1 - HG2 PRO 98 - QD2 LEU 68 lone 1 81 - 1 - Peak 2507 from c13no.peaks (2.70, 0.97, 22.78 ppm; 4.35 A): 8 out of 8 assignments used, quality = 0.88: HG2 GLN 71 + QD2 LEU 368 OK 32 100 - 32 - 3.5/281=5, 3.5/282=4, 2488/3.9=4, 5.0/278=4...(13) HG2 GLN 71 + QD2 LEU 68 OK 32 100 - 32 - 3.5/281=5, 3.5/282=4, 2488/3.9=4, 5.0/278=3...(14) HB3 ASP 120 + QD2 LEU 368 OK 23 92 - 25 - 1488=5, 1.8/1491=4, 1487/3.1=3, 2488/3.9=3...(8) HB3 ASP 120 + QD2 LEU 68 OK 23 92 - 24 - 1488=5, 1.8/1491=3, 1487/3.1=3, 2488/3.9=3...(7) HG2 GLN 64 + QD2 LEU 368 OK 23 78 - 29 - 2497/2.1=5, ~2499=4, 5.5/2535=3, 2488/3.9=3...(11) HG2 GLN 64 + QD2 LEU 68 OK 22 78 - 28 - 2497/2.1=5, ~2499=4, 5.5/2535=3, 2488/3.9=2...(11) HA ARG 44 + QD2 LEU 368 OK 15 60 - 26 - 4.5/1633=6, 6.8/2532=5, 5.4/1582=3, 2497/2.1=2...(6) HA ARG 44 + QD2 LEU 68 OK 15 60 - 25 - 4.5/1633=5, 6.8/2532=5, 5.4/1582=3, 2497/2.1=2...(6) Peak 2508 from c13no.peaks (3.06, 0.97, 22.78 ppm; 4.47 A): 9 out of 14 assignments used, quality = 0.91: HB3 PHE 47 + QD2 LEU 368 OK 46 65 - 71 - 2.4/2530=14, ~306=11, ~1975=10, 3.0/2487=9...(16) HB3 PHE 47 + QD2 LEU 68 OK 46 65 - 70 - 2.4/2530=13, ~306=11, ~1975=10, 3.0/2487=9...(16) HD3 ARG 66 + QD2 LEU 368 OK 21 73 - 29 - 2.5/2504=7, 2496/2.1=3, ~1528=3, 2434/6.6=2...(11) HD3 ARG 66 + QD2 LEU 68 OK 18 73 - 25 - 2.5/2504=8, 2496/2.1=3, ~1528=2, 2434/7.0=2...(7) HD2 ARG 66 + QD2 LEU 368 OK 18 65 - 27 - 2.5/2504=7, ~1528=3, ~2496=3, 6.4/956=2...(10) HD2 ARG 66 + QD2 LEU 68 OK 16 65 - 24 - 2.5/2504=8, ~1528=2, ~2496=2, 6.4/956=2...(7) HD2 ARG 78 + QD2 LEU 368 OK 11 100 - 11 - 6.4/2534=1, 2496/2.1=1, 3.5/2503=1 HB3 PHE 92 + QD2 LEU 68 OK 10 97 - 11 - ~151=2, ~2509=2, 2496/2.1=1 HD2 ARG 78 + QD2 LEU 68 OK 10 100 - 10 - 6.4/2534=1, 2496/2.1=1, 3.5/2503=1 HB3 PHE 92 - QD2 LEU 368 poor 10 97 - 10 - ~151=2, ~2509=2, 2496/2.1=1 HB2 CYS 49 - QD2 LEU 68 lone 7 85 - 8 - 7.1/283=2, 6.6/2483=2, 2496/2.1=2 HB2 CYS 49 - QD2 LEU 368 lone 7 85 - 8 - 7.1/283=2, 6.6/2483=2, 2496/2.1=2 HE2 LYS 80 - QD2 LEU 68 lone 6 85 - 7 - HE2 LYS 80 - QD2 LEU 368 lone 6 85 - 7 - Peak 2509 from c13no.peaks (6.91, 1.05, 26.34 ppm; 4.43 A): 8 out of 12 assignments used, quality = 0.79: H PHE 50 + QD1 LEU 368 OK 35 83 - 42 - 4.6/2510=12, 778=11, 4.0/2013=8, 4.0/2009=8...(8) H PHE 50 + QD1 LEU 68 OK 35 83 - 42 - 4.6/2510=12, 778=11, 4.0/2013=8, 4.0/2009=8...(8) QD PHE 92 + QD1 LEU 68 OK 11 100 - 11 - 151=4, 4.5/2513=2, 2.4/2496=1, ~2508=1 QD PHE 92 + QD1 LEU 368 OK 11 100 - 11 - 151=4, 4.5/2513=2, 2.4/2496=1 HE22 GLN 59 + QD1 LEU 68 OK 11 100 - 11 - 855/3.1=2, 3.5/2499=2, ~2533=1 HE22 GLN 59 + QD1 LEU 368 OK 11 100 - 11 - 855/3.1=2, 3.5/2499=2, ~2533=1 H LEU 96 + QD1 LEU 368 OK 11 83 - 13 - 3.0/806=1, 460/3.9=1, 1184/2.1=1 H LEU 96 + QD1 LEU 68 OK 10 83 - 12 - 3.0/806=1, 460/3.9=1, 1184/2.1=1 HZ PHE 92 - QD1 LEU 68 lone 4 76 - 6 - 3.8/151=2 HZ PHE 92 - QD1 LEU 368 lone 4 76 - 6 - 3.8/151=2 HE22 GLN 107 - QD1 LEU 368 lone 2 92 - 2 - HE22 GLN 107 - QD1 LEU 68 lone 2 92 - 2 - Peak 2510 from c13no.peaks (7.02, 1.05, 26.34 ppm; 3.66 A): 2 out of 4 assignments used, quality = 0.77: QD PHE 50 + QD1 LEU 368 OK 52 100 - 52 - 279=17, 2.2/269=11, 2.5/2013=7, 283/2.1=7...(13) QD PHE 50 + QD1 LEU 68 OK 52 100 - 52 - 279=17, 2.2/269=10, 2.5/2013=7, 283/2.1=7...(13) HD2 HIS 51 - QD1 LEU 368 lone 4 87 - 5 - 8.1/279=2, 8.5/778=1 HD2 HIS 51 - QD1 LEU 68 lone 4 87 - 5 - 8.1/279=2, 8.5/778=1 Peak 2511 from c13no.peaks (7.27, 1.05, 26.34 ppm; 3.87 A): 6 out of 6 assignments used, quality = 0.90: QE PHE 50 + QD1 LEU 368 OK 42 83 - 51 - 2.2/2510=17, 269=14, 4.4/2013=6, 4.4/2009=6...(11) QE PHE 50 + QD1 LEU 68 OK 42 83 - 51 - 2.2/2510=17, 269=14, 4.4/2013=6, 4.4/2009=5...(12) QD PHE 47 + QD1 LEU 368 OK 39 65 - 60 - 3.7/1975=11, 306=10, 2.4/2484=6, 2530/2.1=6...(21) QD PHE 47 + QD1 LEU 68 OK 39 65 - 59 - 3.7/1975=11, 306=10, 2.4/2484=6, 2530/2.1=6...(20) HE21 GLN 105 + QD1 LEU 368 OK 11 93 - 12 - 519/6.2=3, 200/5.2=2, 2530/2.1=2 HE21 GLN 105 + QD1 LEU 68 OK 11 93 - 11 - 519/6.1=3, 200/5.2=2, 2530/2.1=2 Peak 2512 from c13no.peaks (7.66, 1.05, 26.34 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.86: H PHE 47 + QD1 LEU 368 OK 45 99 - 45 - 3.0/1975=18, 4.5/306=9, 4.0/2484=6, ~2487=6...(10) H PHE 47 + QD1 LEU 68 OK 44 99 - 45 - 3.0/1975=18, 4.5/306=9, 4.0/2484=6, ~2487=6...(10) HE21 GLN 64 + QD1 LEU 368 OK 32 99 - 33 - 1.7/929=6, 3.5/2497=5, 920=5, 3.5/2499=4...(10) HE21 GLN 64 + QD1 LEU 68 OK 32 99 - 32 - 1.7/929=6, 3.5/2497=5, 920=5, 3.5/2499=4...(10) H LEU 122 - QD1 LEU 68 lone 4 95 - 4 - 7.7/2497=1 H LEU 122 - QD1 LEU 368 lone 3 95 - 4 - 7.7/2497=1 Peak 2513 from c13no.peaks (8.12, 1.05, 26.34 ppm; 5.34 A): 8 out of 8 assignments used, quality = 0.81: H GLN 64 + QD1 LEU 68 OK 32 97 - 33 - 6.3/2378=8, 4.9/2497=5, 4.9/2499=4, 6.8/2512=4...(10) H GLN 64 + QD1 LEU 368 OK 31 97 - 32 - 6.3/2378=8, 4.9/2497=5, 4.9/2499=4, 6.8/2512=4...(9) H LEU 45 + QD1 LEU 68 OK 15 99 - 16 - 7.7/2512=4, 3.6/2497=3, 7.1/2484=1, 6.2/2498=1 H LEU 45 + QD1 LEU 368 OK 15 99 - 15 - 7.7/2512=4, 3.6/2497=3, 7.1/2484=1, 6.2/2498=1 H LEU 62 + QD1 LEU 68 OK 14 100 - 14 - 175/5.2=2, 208/8.8=1 H LEU 62 + QD1 LEU 368 OK 13 100 - 13 - 175/5.2=2 H LEU 93 + QD1 LEU 68 OK 13 92 - 14 - 4.5/151=3, 441/7.0=2, 4.4/2496=1, 208/8.8=1 H LEU 93 + QD1 LEU 368 OK 12 92 - 13 - 4.5/151=3, 441/6.6=2, 4.4/2496=1 Peak 2514 from c13no.peaks (8.53, 1.05, 26.34 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.97: H LEU 68 + QD1 LEU 68 OK 84 93 - 91 - 4.8=70, 3.0/195=16, 2534/2.1=13, 2528/2.1=11...(19) H LEU 68 + QD1 LEU 368 OK 80 93 - 86 - 971=16, 3.0/195=14, 2534/2.1=13, 2528/2.1=11...(29) H SER 79 - QD1 LEU 368 OK 23 93 - 24 - 2534/2.1=4, 2528/2.1=3, 2525/3.1=3, 2.9/2486=2...(10) H SER 79 - QD1 LEU 68 OK 21 93 - 22 - 2534/2.1=3, 2528/2.1=3, 2525/3.1=2, 2.9/2486=2...(8) H LEU 89 - QD1 LEU 368 OK 15 85 - 18 - 2534/2.1=2, 3.0/2485=2, 2517/3.9=2, 2521/3.1=2...(9) H LEU 89 - QD1 LEU 68 OK 14 85 - 16 - 2534/2.1=2, 3.0/2485=2, 2517/3.9=2, 2521/3.1=1...(8) H ALA 116 - QD1 LEU 368 OK 13 81 - 15 - 971=2, 3.0/2485=2, 2534/2.1=2, 2528/2.1=1...(7) H ALA 116 - QD1 LEU 68 OK 12 81 - 14 - 971=2, 3.0/2485=2, 2534/2.1=1, 2521/3.1=1...(7) Peak 2515 from c13no.peaks (8.60, 1.05, 26.34 ppm; 4.05 A): 2 out of 8 assignments used, quality = 0.92: H CYS 69 + QD1 LEU 68 OK 74 98 - 76 - 5.2=48, 3.6/195=13, 2535/2.1=12, 4.7/971=8...(18) H CYS 69 + QD1 LEU 368 OK 69 98 - 70 - 3.6/195=12, 2535/2.1=10, 4.3/2490=9, 4.3/200=9...(23) H GLY 39 - QD1 LEU 368 OK 16 85 - 19 - 2526/3.1=2, 2529/2.1=2, 2522/3.1=2, 5.0/2485=2...(8) H GLY 39 - QD1 LEU 68 OK 15 85 - 18 - 2526/3.1=2, 2529/2.1=2, 5.0/2485=2, 2522/3.1=2...(8) H GLU 60 - QD1 LEU 368 OK 13 85 - 15 - 2526/3.1=1, 959/4.6=1, 2522/3.1=1, 2518/3.9=1...(6) H GLU 60 - QD1 LEU 68 OK 12 85 - 15 - 2526/3.1=1, 959/4.8=1, 2522/3.1=1, 5.1/2499=1 H GLN 105 - QD1 LEU 368 poor 10 83 - 12 - 2526/3.1=1, 2522/3.1=1, 2518/3.9=1 H GLN 105 - QD1 LEU 68 poor 9 83 - 11 - 2526/3.1=1, 2522/3.1=1 Peak 2516 from c13no.peaks (8.31, 4.07, 58.02 ppm; 4.46 A): 0 out of 4 assignments used, low quality = 0.45: H GLN 71 - HA LEU 368 OK 27 100 - 27 - 278/3.9=5, 2481/5.4=4, 2253/5.5=3, 5.0/2488=3...(10) H GLN 71 - HA LEU 68 OK 25 100 - 25 - 278/3.9=5, 2481/5.4=4, 222/6.5=4, 2253/5.2=4...(8) H TYR 52 - HA LEU 368 lone 6 95 - 6 - 793/7.3=1 H TYR 52 - HA LEU 68 lone 6 95 - 6 - 793/7.1=1 Peak 2517 from c13no.peaks (8.52, 4.07, 58.02 ppm; 4.20 A): 2 out of 10 assignments used, quality = 1.00: H LEU 68 + HA LEU 68 OK 99 99 - 100 - 3.0=100 H LEU 68 + HA LEU 368 OK 75 99 - 76 - 971/3.9=10, 4.0/193=10, 4.8/195=9, 4.8/196=9...(25) H LEU 89 - HA LEU 368 OK 20 95 - 21 - 4.3/3151=3, 1129/6.1=2, 2521/3.0=2, 473/5.4=2...(11) H LEU 89 - HA LEU 68 OK 19 95 - 20 - 4.3/3151=3, 1129/6.1=2, 473/4.9=2, 2521/3.0=1...(10) H SER 79 - HA LEU 368 OK 15 83 - 18 - 2525/3.0=3, 2534/3.9=2, 2514/3.9=2, 2521/3.0=2...(8) H SER 79 - HA LEU 68 OK 14 83 - 16 - 2525/3.0=2, 2534/3.9=2, 2514/3.9=2, 1032/6.8=2...(8) H ALA 116 - HA LEU 368 OK 12 92 - 13 - 2521/3.0=1, 2514/3.9=1, 2525/3.0=1 H ALA 116 - HA LEU 68 OK 11 92 - 12 - 2521/3.0=1, 2514/3.9=1, 2525/3.0=1 H GLN 101 - HA LEU 368 lone 5 73 - 7 - H GLN 101 - HA LEU 68 lone 5 73 - 6 - Peak 2518 from c13no.peaks (8.59, 4.07, 58.02 ppm; 4.21 A): 2 out of 8 assignments used, quality = 1.00: H CYS 69 + HA LEU 68 OK 100 100 - 100 - 3.6=100 H CYS 69 + HA LEU 368 OK 70 100 - 70 - 4.3/193=9, 959/3.0=9, 5.2/195=8, 2522/3.0=8...(21) H GLY 39 - HA LEU 368 OK 22 99 - 22 - 639=3, 2522/3.0=2, 2526/3.0=2, 959/3.0=2...(7) H GLY 39 - HA LEU 68 OK 20 99 - 20 - 639=2, 2522/3.0=2, 2526/3.0=2, 959/3.0=2...(7) H GLU 60 - HA LEU 368 OK 14 99 - 14 - 959/3.0=2, 2522/3.0=2, 2526/3.0=2, 2515/3.9=1 H GLU 60 - HA LEU 68 OK 14 99 - 14 - 959/3.0=2, 2526/3.0=1, 2522/3.0=1, 2515/3.9=1 H GLN 105 - HA LEU 368 OK 13 99 - 13 - 2522/3.0=2, 959/3.0=2, 2526/3.0=2, 2515/3.9=1 H GLN 105 - HA LEU 68 OK 12 99 - 12 - 959/3.0=2, 2522/3.0=1, 2526/3.0=1 Peak 2519 from c13no.peaks (7.24, 2.16, 43.23 ppm; 4.79 A): 2 out of 4 assignments used, quality = 0.94: QD PHE 47 + HB2 LEU 368 OK 76 100 - 76 - 306/3.1=17, 2523/1.8=16, 301=14, 2530/3.1=13...(23) QD PHE 47 + HB2 LEU 68 OK 75 100 - 75 - 306/3.1=16, 2523/1.8=15, 301=14, 2530/3.1=13...(21) HE21 GLN 105 - HB2 LEU 368 OK 23 93 - 25 - 519/6.0=6, 2523/1.8=5, 200/4.6=4, 2530/3.1=4...(7) HE21 GLN 105 - HB2 LEU 68 OK 22 93 - 23 - 519/6.0=6, 2523/1.8=5, 200/4.3=4, 2530/3.1=3...(7) Peak 2520 from c13no.peaks (7.36, 2.16, 43.23 ppm; 5.15 A): 4 out of 12 assignments used, quality = 0.96: QE PHE 47 + HB2 LEU 368 OK 70 97 - 72 - 2.2/2519=16, ~2523=13, ~306=12, 2524/1.8=10...(19) QE PHE 47 + HB2 LEU 68 OK 68 97 - 70 - 2.2/2519=16, ~2523=12, ~306=12, 2524/1.8=10...(18) H GLU 67 + HB2 LEU 68 OK 38 60 - 64 - 7.0=40, 217/4.0=8, 951/5.9=5, 2531/3.1=5...(13) H GLU 67 + HB2 LEU 368 OK 37 60 - 61 - 5.8/193=9, 4.6/2521=8, 7.0/200=7, 217/4.0=7...(22) HZ2 TRP 72 - HB2 LEU 368 OK 28 99 - 29 - 2524/1.8=4, 139/3.0=4, 186/6.3=3, 2538/6.0=3...(10) HZ2 TRP 72 - HB2 LEU 68 OK 26 99 - 27 - 2524/1.8=4, 139/3.0=3, 2538/6.0=3, 2531/3.1=3...(9) H TRP 72 - HB2 LEU 368 OK 20 95 - 22 - 247/6.0=6, 2524/1.8=3, 2531/3.1=3, 7.3/200=1 H TRP 72 - HB2 LEU 68 OK 19 95 - 21 - 247/6.0=6, 2524/1.8=3, 2531/3.1=3, 7.3/200=1 H ILE 100 - HB2 LEU 368 OK 11 100 - 11 - 2524/1.8=2, 231/4.0=1 H ARG 103 - HB2 LEU 368 OK 11 100 - 10 - 2524/1.8=2, 247/6.0=1 H ILE 100 - HB2 LEU 68 lone 10 100 - 10 - 2524/1.8=1, 231/4.0=1 H ARG 103 - HB2 LEU 68 lone 10 100 - 9 - 2524/1.8=1, 247/6.0=1 Peak 2521 from c13no.peaks (8.52, 2.16, 43.23 ppm; 4.54 A): 2 out of 10 assignments used, quality = 1.00: H LEU 68 + HB2 LEU 68 OK 99 99 - 100 - 4.0=100 H LEU 68 + HB2 LEU 368 OK 84 99 - 85 - 3.0/193=14, 971/3.1=13, 4.0/2491=11, 2534/3.1=11...(28) H SER 79 - HB2 LEU 368 OK 21 83 - 25 - 2525/1.8=4, 2534/3.1=3, 2514/3.1=3, 2528/3.0=2...(10) H SER 79 - HB2 LEU 68 OK 19 83 - 23 - 2525/1.8=3, 2534/3.1=3, 2514/3.1=3, 2528/3.0=2...(8) H LEU 89 - HB2 LEU 368 OK 18 95 - 19 - 2517/3.0=3, 1129/6.3=2, 2525/1.8=2, 2514/3.1=2...(9) H LEU 89 - HB2 LEU 68 OK 16 95 - 17 - 2517/3.0=2, 2525/1.8=2, 2514/3.1=2, 2534/3.1=2...(8) H ALA 116 - HB2 LEU 368 OK 13 92 - 14 - 2525/1.8=2, 2514/3.1=2, 2517/3.0=2, 2534/3.1=1 H ALA 116 - HB2 LEU 68 OK 12 92 - 12 - 2525/1.8=2, 2514/3.1=1, 2517/3.0=1, 2534/3.1=1 H GLN 101 - HB2 LEU 368 lone 5 73 - 6 - H GLN 101 - HB2 LEU 68 lone 4 73 - 6 - Peak 2522 from c13no.peaks (8.59, 2.16, 43.23 ppm; 4.41 A): 2 out of 8 assignments used, quality = 1.00: H CYS 69 + HB2 LEU 68 OK 100 100 - 100 - 4.3=100 H CYS 69 + HB2 LEU 368 OK 74 100 - 75 - 3.6/193=12, 2526/1.8=10, 4.3/2491=10, 2515/3.1=10...(22) H GLY 39 - HB2 LEU 368 OK 21 99 - 21 - 2526/1.8=3, 2518/3.0=3, 2515/3.1=2, 2.9/197=2...(8) H GLY 39 - HB2 LEU 68 OK 20 99 - 20 - 2526/1.8=3, 2518/3.0=3, 2515/3.1=2, 2.9/197=2...(8) H GLN 105 - HB2 LEU 368 OK 15 99 - 15 - 2526/1.8=2, 2518/3.0=2, 6.6/2519=2, 959/4.0=1 H GLU 60 - HB2 LEU 368 OK 15 99 - 15 - 2526/1.8=2, 959/4.0=2, 2515/3.1=2, 2518/3.0=2 H GLU 60 - HB2 LEU 68 OK 14 99 - 14 - 2526/1.8=2, 959/4.0=2, 2515/3.1=2, 2518/3.0=2 H GLN 105 - HB2 LEU 68 OK 13 99 - 13 - 2526/1.8=2, 2518/3.0=2, 6.6/2519=1, 959/4.0=1 Peak 2523 from c13no.peaks (7.24, 1.51, 43.23 ppm; 4.69 A): 4 out of 4 assignments used, quality = 0.94: QD PHE 47 + HB3 LEU 368 OK 71 100 - 71 - 306/3.1=16, 2519/1.8=15, 2530/3.1=13, 2.2/2524=8...(22) QD PHE 47 + HB3 LEU 68 OK 69 100 - 69 - 306/3.1=16, 2519/1.8=15, 2530/3.1=13, 200/4.3=8...(20) HE21 GLN 105 + HB3 LEU 368 OK 22 93 - 24 - 519/6.0=6, 2519/1.8=5, 200/4.6=4, 2530/3.1=4...(7) HE21 GLN 105 + HB3 LEU 68 OK 20 93 - 22 - 519/6.0=5, 2519/1.8=4, 200/4.3=4, 2530/3.1=3...(7) Peak 2524 from c13no.peaks (7.35, 1.51, 43.23 ppm; 5.12 A): 4 out of 10 assignments used, quality = 0.93: QE PHE 47 + HB3 LEU 368 OK 65 90 - 73 - 2.2/2523=16, ~2519=12, ~306=12, ~301=11...(16) QE PHE 47 + HB3 LEU 68 OK 64 90 - 71 - 2.2/2523=16, ~2519=12, ~306=12, ~301=11...(14) HZ2 TRP 72 + HB3 LEU 368 OK 26 96 - 27 - 139/3.0=3, 2520/1.8=3, 2538/6.0=3, 186/6.3=3...(9) HZ2 TRP 72 + HB3 LEU 68 OK 24 96 - 25 - 139/3.0=3, 2520/1.8=3, 2538/6.0=3, 2.8/256=2...(9) H TRP 72 - HB3 LEU 368 OK 21 99 - 21 - 247/6.0=7, 2531/3.1=2, 2520/1.8=2, 246/6.3=1...(7) H TRP 72 - HB3 LEU 68 OK 19 99 - 19 - 247/6.0=6, 2531/3.1=2, 2520/1.8=2, 7.3/2490=1...(6) H ILE 100 - HB3 LEU 368 lone 10 98 - 10 - 2520/1.8=1, 231/4.0=1, 247/6.0=1 H ARG 103 - HB3 LEU 368 lone 10 100 - 10 - 247/6.0=1, 2520/1.8=1 H ILE 100 - HB3 LEU 68 lone 9 98 - 9 - 2520/1.8=1, 231/4.0=1 H ARG 103 - HB3 LEU 68 lone 9 100 - 9 - 247/6.0=1, 2520/1.8=1 Peak 2525 from c13no.peaks (8.53, 1.51, 43.23 ppm; 4.77 A): 2 out of 8 assignments used, quality = 0.99: H LEU 68 + HB3 LEU 68 OK 93 93 - 100 - 4.0=100 H LEU 68 + HB3 LEU 368 OK 82 93 - 88 - 971/3.1=13, 2534/3.1=12, 2521/1.8=12, 4.0/2491=12...(28) H SER 79 - HB3 LEU 368 OK 30 93 - 32 - 2534/3.1=4, 2514/3.1=3, 2521/1.8=3, 1035=3...(12) H SER 79 - HB3 LEU 68 OK 28 93 - 29 - 2534/3.1=3, 2514/3.1=3, 1035=3, 2521/1.8=3...(11) H LEU 89 - HB3 LEU 368 OK 17 85 - 21 - 2517/3.0=3, 2521/1.8=3, 1129/6.3=2, 2534/3.1=2...(9) H LEU 89 - HB3 LEU 68 OK 15 85 - 18 - 2517/3.0=3, 2521/1.8=2, 2534/3.1=2, 2514/3.1=2...(9) H ALA 116 - HB3 LEU 368 OK 13 81 - 16 - 2521/1.8=2, 2514/3.1=2, 2517/3.0=2, 2534/3.1=2 H ALA 116 - HB3 LEU 68 OK 12 81 - 15 - 2521/1.8=2, 2514/3.1=2, 2517/3.0=2, 2534/3.1=1 Peak 2526 from c13no.peaks (8.59, 1.51, 43.23 ppm; 4.49 A): 2 out of 8 assignments used, quality = 1.00: H CYS 69 + HB3 LEU 68 OK 100 100 - 100 - 4.3=100 H CYS 69 + HB3 LEU 368 OK 75 100 - 75 - 2522/1.8=11, 2515/3.1=11, 4.3/2491=10, 2518/3.0=9...(20) H GLY 39 - HB3 LEU 368 OK 21 95 - 23 - 2522/1.8=3, 2518/3.0=3, 2515/3.1=3, 2529/3.0=2...(8) H GLY 39 - HB3 LEU 68 OK 20 95 - 21 - 2522/1.8=3, 2518/3.0=3, 2515/3.1=2, 2529/3.0=2...(8) H GLU 60 - HB3 LEU 368 OK 16 95 - 16 - 2522/1.8=2, 2515/3.1=2, 959/4.0=2, 2518/3.0=2 H GLN 105 - HB3 LEU 368 OK 15 93 - 16 - 2522/1.8=2, 2518/3.0=2, 6.6/2523=2, 2515/3.1=2...(6) H GLU 60 - HB3 LEU 68 OK 14 95 - 15 - 2522/1.8=2, 2515/3.1=2, 959/4.0=2, 2518/3.0=2 H GLN 105 - HB3 LEU 68 OK 13 93 - 14 - 2522/1.8=2, 2518/3.0=2, 6.6/2523=2, 2515/3.1=1 Peak 2527 from c13no.peaks (7.39, 2.04, 26.98 ppm; 5.32 A): 4 out of 20 assignments used, quality = 0.98: H GLU 67 + HG LEU 368 OK 64 99 - 65 - 4.6/2528=10, 217/5.1=9, 5.8/194=8, 956/2.1=7...(23) H GLU 67 + HG LEU 68 OK 63 99 - 64 - 8.5=25, 217/5.2=11, 5.8/194=9, 956/2.1=7...(16) QE PHE 47 + HG LEU 368 OK 58 83 - 70 - ~306=15, ~2530=13, ~2523=11, ~2519=10...(16) QE PHE 47 + HG LEU 68 OK 57 83 - 69 - ~306=15, ~2530=13, ~2523=10, ~2519=10...(16) HH2 TRP 72 - HG LEU 368 OK 17 96 - 18 - ~2524=2, 200/7.8=2, ~2531=2, ~2520=2...(8) HH2 TRP 72 - HG LEU 68 OK 15 96 - 16 - ~2524=2, ~2531=2, 200/8.1=2, ~2520=2...(8) HZ2 TRP 72 - HG LEU 368 OK 14 74 - 19 - 139/3.7=3, 199/5.0=2, 2531/2.1=2, 138/6.9=2...(9) HZ2 TRP 72 - HG LEU 68 OK 13 74 - 17 - 139/4.3=2, 199/4.9=2, 2531/2.1=2, 138/7.0=2...(8) H GLU 67 - QG PRO 338 lone 9 100 - 9 - 4.6/2528=1, 7.0/2492=1, 7.0/2501=1, 7.0/199=1 H GLU 67 - QG PRO 38 lone 9 100 - 9 - 4.6/2528=1, 7.0/2492=1, 7.0/2501=1, 7.0/199=1 HH2 TRP 72 - QG PRO 338 lone 6 97 - 6 - 120/3.5=2, 202/2.2=1 HH2 TRP 72 - QG PRO 38 lone 6 97 - 6 - 120/3.5=2, 202/2.2=1 HZ2 TRP 72 - QG PRO 338 lone 6 76 - 8 - 121/3.5=1, ~120=1, ~250=1 HZ2 TRP 72 - QG PRO 38 lone 6 76 - 8 - 121/3.5=1, ~120=1, ~250=1 H ILE 100 - HG LEU 368 lone 5 66 - 8 - QE PHE 47 - QG PRO 338 lone 5 85 - 6 - 310/6.1=2 H ILE 100 - HG LEU 68 lone 5 66 - 7 - QE PHE 47 - QG PRO 38 lone 5 85 - 6 - 310/6.0=2 H ILE 100 - QG PRO 338 lone 3 68 - 4 - 8.1/1526=1 H ILE 100 - QG PRO 38 lone 3 68 - 4 - 8.1/1526=1 Peak 2528 from c13no.peaks (8.53, 2.04, 26.98 ppm; 4.03 A): 4 out of 16 assignments used, quality = 0.90: H LEU 68 + HG LEU 68 OK 63 83 - 76 - 5.2=46, 2534/2.1=12, 971/2.1=12, 3.0/194=10...(12) H LEU 68 + HG LEU 368 OK 62 83 - 75 - 2534/2.1=12, 971/2.1=12, 3.0/194=10, ~195=7...(24) H SER 79 + HG LEU 368 OK 16 97 - 17 - 2534/2.1=3, 2514/2.1=3, 2525/3.0=2, 2521/3.0=2...(8) H SER 79 + HG LEU 68 OK 14 97 - 15 - 2534/2.1=3, 2514/2.1=3, 2525/3.0=2, 2521/3.0=2...(6) H LEU 89 - HG LEU 368 poor 10 71 - 14 - 2534/2.1=2, 2514/2.1=2, 2517/3.7=2, 2521/3.0=1...(6) H LEU 89 - HG LEU 68 poor 8 71 - 12 - 2534/2.1=2, 2514/2.1=2, 2517/4.3=1, 2521/3.0=1...(6) H LEU 68 - QG PRO 338 lone 8 85 - 10 - 4.0/2492=2, 4.0/199=1, 3.0/194=1, 4.8/2501=1 H LEU 68 - QG PRO 38 lone 8 85 - 9 - 4.0/2492=1, 4.0/199=1, 3.0/194=1, 4.8/2501=1 H ALA 116 - HG LEU 368 poor 7 66 - 10 - 2514/2.1=2, 2534/2.1=1, 2525/3.0=1, 2521/3.0=1 H ALA 116 - HG LEU 68 lone 6 66 - 9 - 2514/2.1=1, 2534/2.1=1 H ALA 116 - QG PRO 38 lone 4 68 - 5 - H ALA 116 - QG PRO 338 lone 4 68 - 5 - H LEU 89 - QG PRO 338 lone 3 73 - 5 - H LEU 89 - QG PRO 38 lone 3 73 - 4 - H SER 79 - QG PRO 338 lone 1 98 - 1 - H SER 79 - QG PRO 38 lone 1 98 - 1 - Peak 2529 from c13no.peaks (8.60, 2.04, 26.98 ppm; 3.89 A): 4 out of 16 assignments used, quality = 0.98: H CYS 69 + HG LEU 68 OK 69 97 - 71 - 4.9=49, 2515/2.1=11, 2535/2.1=11, 3.6/194=8...(12) H GLY 39 + QG PRO 38 OK 64 85 - 76 - 4.8=55, 3.5/3=12, 640/2.0=9, 6.7/1522=5...(16) H CYS 69 + HG LEU 368 OK 57 97 - 59 - 2515/2.1=10, 2535/2.1=9, 3.6/194=8, 2526/3.0=6...(16) H GLY 39 + QG PRO 338 OK 51 85 - 61 - 3.5/3=11, 640/2.0=9, 3.9/7=8, 113/3.5=8...(20) H GLY 39 - HG LEU 368 OK 17 83 - 20 - 2515/2.1=2, 645=2, 2526/3.0=2, 2522/3.0=2...(7) H GLY 39 - HG LEU 68 OK 16 83 - 19 - 2515/2.1=2, 645=2, 2526/3.0=2, 2522/3.0=2...(7) H CYS 69 - QG PRO 338 lone 9 98 - 9 - 4.3/2492=1, 4.3/199=1, 3.6/194=1, 5.2/2501=1 H CYS 69 - QG PRO 38 lone 9 98 - 9 - 4.3/2492=1, 4.3/199=1, 3.6/194=1, 5.2/2501=1 H GLU 60 - HG LEU 368 poor 9 83 - 10 - 2515/2.1=2, 2526/3.0=1, 2522/3.0=1, 2518/3.7=1 H GLN 105 - HG LEU 368 lone 8 81 - 10 - 2515/2.1=1, 2526/3.0=1, 2522/3.0=1, 2518/3.7=1 H GLU 60 - HG LEU 68 lone 8 83 - 9 - 2515/2.1=2, 2526/3.0=1, 2522/3.0=1 H GLN 105 - HG LEU 68 lone 7 81 - 9 - 2515/2.1=1, 2526/3.0=1, 2522/3.0=1 H GLU 60 - QG PRO 338 lone 3 85 - 3 - H GLU 60 - QG PRO 38 lone 3 85 - 3 - H GLN 105 - QG PRO 338 lone 3 83 - 3 - H GLN 105 - QG PRO 38 lone 3 83 - 3 - Peak 2530 from c13no.peaks (7.25, 0.97, 22.78 ppm; 4.54 A): 2 out of 4 assignments used, quality = 0.95: QD PHE 47 + QD2 LEU 368 OK 79 100 - 79 - 306/2.1=18, 2523/3.1=12, 2519/3.1=11, 305=11...(27) QD PHE 47 + QD2 LEU 68 OK 78 100 - 78 - 306/2.1=18, 2523/3.1=11, 2519/3.1=11, 305=11...(25) HE21 GLN 105 - QD2 LEU 368 OK 21 98 - 22 - 519/6.2=5, 2523/3.1=4, 2519/3.1=3, 200/5.2=3...(7) HE21 GLN 105 - QD2 LEU 68 OK 20 98 - 20 - 519/6.1=5, 2523/3.1=3, 200/5.2=3, 2519/3.1=3...(7) Peak 2531 from c13no.peaks (7.36, 0.97, 22.78 ppm; 4.46 A): 4 out of 12 assignments used, quality = 0.98: QE PHE 47 + QD2 LEU 368 OK 73 100 - 73 - 2.2/2530=14, ~306=12, 317=9, ~2523=7...(24) QE PHE 47 + QD2 LEU 68 OK 72 100 - 72 - 2.2/2530=14, ~306=12, 317=9, ~2523=7...(23) H GLU 67 + QD2 LEU 68 OK 49 76 - 65 - 7.0=26, 4.6/2534=8, 5.8/196=7, 4.2/2504=5...(20) H GLU 67 + QD2 LEU 368 OK 48 76 - 63 - 4.6/2534=8, 5.8/196=7, 217/4.6=6, 956=5...(30) H TRP 72 - QD2 LEU 368 OK 27 85 - 32 - 4.6/278=4, 247/6.2=4, 5.5/2507=3, 7.1/281=2...(12) H TRP 72 - QD2 LEU 68 OK 26 85 - 31 - 4.6/278=4, 247/6.1=4, 5.5/2507=3, 7.1/281=2...(12) HZ2 TRP 72 - QD2 LEU 368 OK 26 100 - 26 - 139/3.9=2, 2524/3.1=2, 5.0/208=2, 2520/3.1=2...(10) HZ2 TRP 72 - QD2 LEU 68 OK 25 100 - 25 - 5.0/208=2, 139/3.9=2, 2524/3.1=2, 2538/6.1=2...(10) H ILE 100 - QD2 LEU 368 lone 9 100 - 9 - H ILE 100 - QD2 LEU 68 lone 9 100 - 9 - H ARG 103 - QD2 LEU 368 lone 8 99 - 8 - H ARG 103 - QD2 LEU 68 lone 7 99 - 7 - Peak 2532 from c13no.peaks (7.56, 0.97, 22.78 ppm; 4.72 A): 2 out of 4 assignments used, quality = 0.55: H ARG 46 + QD2 LEU 368 OK 33 89 - 37 - 668=9, 6.8/2530=6, 4.6/2533=5, 3.3/2505=5...(13) H ARG 46 + QD2 LEU 68 OK 33 89 - 37 - 668=8, 6.8/2530=6, 4.6/2533=5, 3.3/2505=5...(13) H LEU 87 - QD2 LEU 368 lone 7 98 - 7 - 366/4.6=2 H LEU 87 - QD2 LEU 68 lone 6 98 - 6 - 366/4.8=1 Peak 2533 from c13no.peaks (7.63, 0.97, 22.78 ppm; 4.73 A): 8 out of 14 assignments used, quality = 0.92: H PHE 47 + QD2 LEU 368 OK 52 90 - 57 - ~1975=12, 4.6/2532=10, 4.5/2530=10, 3.0/2487=10...(13) H PHE 47 + QD2 LEU 68 OK 52 90 - 57 - ~1975=12, 4.6/2532=10, 4.5/2530=10, 3.0/2487=10...(13) HE21 GLN 64 + QD2 LEU 368 OK 21 87 - 24 - 920/2.1=5, ~929=5, 3.5/2507=4, 6.7/2535=3...(8) HE21 GLN 64 + QD2 LEU 68 OK 20 87 - 24 - 920/2.1=5, ~929=5, 3.5/2507=4, 6.7/2535=3...(8) H GLY 57 + QD2 LEU 368 OK 17 87 - 19 - 4.8/2156=3, 4.8/2145=3, 2.9/2487=3, 7.2/2140=2...(7) H GLY 57 + QD2 LEU 68 OK 16 87 - 18 - 4.8/2156=3, 4.8/2145=3, 2.9/2487=3, 7.2/2140=1...(6) HE21 GLN 59 + QD2 LEU 68 OK 13 90 - 14 - ~2509=2, ~855=2, 6.9/841=2, ~2499=1 HE21 GLN 59 + QD2 LEU 368 OK 13 90 - 14 - ~2509=2, 6.9/841=2, ~855=2, ~2499=1 H LEU 122 - QD2 LEU 368 lone 8 97 - 8 - 7.7/1488=1, 7.7/1491=1 H LEU 122 - QD2 LEU 68 lone 8 97 - 8 - 7.7/1488=1, 7.7/1491=1 HE21 GLN 101 - QD2 LEU 368 lone 7 95 - 7 - 481/4.6=1, 4.6/2505=1 HE21 GLN 101 - QD2 LEU 68 lone 6 95 - 7 - 481/4.8=1 H ALA 95 - QD2 LEU 368 lone 4 83 - 5 - 2.9/2504=2, ~1528=1 H ALA 95 - QD2 LEU 68 lone 4 83 - 5 - 2.9/2504=2, ~1528=1 Peak 2534 from c13no.peaks (8.53, 0.97, 22.78 ppm; 3.86 A): 6 out of 8 assignments used, quality = 0.94: H LEU 68 + QD2 LEU 68 OK 67 85 - 79 - 4.8=51, 3.0/196=12, 971/2.1=11, 2528/2.1=9...(16) H LEU 68 + QD2 LEU 368 OK 65 85 - 76 - 3.0/196=12, 971/2.1=11, 970=10, 2528/2.1=9...(29) H SER 79 + QD2 LEU 368 OK 19 98 - 19 - 2514/2.1=3, 2528/2.1=2, 2525/3.1=2, 2.9/2487=2...(7) H SER 79 + QD2 LEU 68 OK 18 98 - 18 - 2514/2.1=2, 2528/2.1=2, 2525/3.1=2, 2.9/2487=2...(6) H LEU 89 + QD2 LEU 368 OK 11 73 - 15 - 2514/2.1=2, 4.6/1148=2, 2517/3.9=1, 2528/2.1=1...(6) H LEU 89 + QD2 LEU 68 OK 10 73 - 14 - 2514/2.1=2, 4.6/1148=1, 2517/3.9=1, 2528/2.1=1...(6) H ALA 116 - QD2 LEU 368 poor 8 68 - 11 - 2514/2.1=1, 980=1, 2528/2.1=1 H ALA 116 - QD2 LEU 68 poor 7 68 - 11 - 2514/2.1=1, 980=1 Peak 2535 from c13no.peaks (8.61, 0.97, 22.78 ppm; 3.83 A): 4 out of 6 assignments used, quality = 0.88: H CYS 69 + QD2 LEU 68 OK 56 83 - 68 - 5.2=40, 3.6/196=11, 2515/2.1=10, 2529/2.1=6...(14) H CYS 69 + QD2 LEU 368 OK 48 83 - 58 - 3.6/196=10, 2515/2.1=9, 4.3/2489=7, 4.3/201=7...(21) H LEU 65 + QD2 LEU 368 OK 27 83 - 33 - ~2378=5, 4.0/2505=5, 935=4, ~2485=4...(11) H LEU 65 + QD2 LEU 68 OK 27 83 - 32 - ~2378=5, 4.0/2505=5, 935=4, ~2485=4...(11) HE ARG 44 - QD2 LEU 368 lone 4 73 - 6 - 7.5/1633=1 HE ARG 44 - QD2 LEU 68 lone 4 73 - 6 - 7.5/1633=1 Peak 2536 from c13no.peaks (3.30, 3.12, 63.60 ppm; 4.44 A): 4 out of 8 assignments used, quality = 0.80: HB2 TRP 72 + HA CYS 369 OK 44 81 - 55 - 1.8/2553=16, 3.8/2537=13, 4.2/123=10, 2638=9...(13) HB2 TRP 72 + HA CYS 69 OK 44 81 - 55 - 1.8/2553=16, 3.8/2537=13, 4.2/123=9, 2638=8...(13) HB2 PHE 47 + HA CYS 369 OK 19 65 - 30 - ~2542=7, ~2547=6, ~200=6, ~96=6...(6) HB2 PHE 47 + HA CYS 69 OK 19 65 - 29 - ~2542=6, ~200=6, ~2547=6, ~96=5...(6) HD2 ARG 108 - HA CYS 369 lone 3 60 - 5 - 3656/3.6=2 HD2 ARG 108 - HA CYS 69 lone 3 60 - 5 - 3656/3.6=2 QD ARG 123 - HA CYS 69 lone 2 78 - 2 - QD ARG 123 - HA CYS 369 lone 2 78 - 2 - Peak 2537 from c13no.peaks (7.15, 3.12, 63.60 ppm; 4.48 A): 2 out of 2 assignments used, quality = 0.45: HD1 TRP 72 + HA CYS 369 OK 26 63 - 42 - 3.8/2553=11, 3.8/2536=9, 5.1/123=8, 5.9/247=5...(11) HD1 TRP 72 + HA CYS 69 OK 26 63 - 41 - 3.8/2553=11, 3.8/2536=9, 5.1/123=8, 5.9/247=5...(11) Peak 2538 from c13no.peaks (7.36, 3.12, 63.60 ppm; 4.33 A): 6 out of 12 assignments used, quality = 0.99: QE PHE 47 + HA CYS 369 OK 61 97 - 63 - 91/3.0=10, 311/3.0=9, 312/3.0=8, 2.2/285=8...(18) QE PHE 47 + HA CYS 69 OK 61 97 - 62 - 91/3.0=9, 311/3.0=9, 312/3.0=8, 2.2/285=8...(18) HZ2 TRP 72 + HA CYS 369 OK 53 99 - 53 - 5.0/2537=10, 4.3/213=8, 5.0/123=8, 6.5/2553=6...(19) HZ2 TRP 72 + HA CYS 69 OK 52 99 - 52 - 5.0/2537=10, 5.0/123=7, 4.3/213=7, 6.5/2553=6...(21) H TRP 72 + HA CYS 369 OK 52 95 - 55 - 247=14, 3.9/2553=10, 3.9/2536=8, 5.9/2537=8...(17) H TRP 72 + HA CYS 69 OK 51 95 - 54 - 247=13, 3.9/2553=10, 3.9/2536=8, 5.9/2537=8...(15) H GLU 67 - HA CYS 369 OK 20 60 - 33 - 199/3.0=4, 949=4, 7.8/218=3, 195/3.6=3...(13) H GLU 67 - HA CYS 69 OK 19 60 - 31 - 199/3.0=4, 217/5.8=4, 949=4, 195/3.6=3...(12) H ARG 103 - HA CYS 369 OK 13 100 - 13 - 247=3, 4.7/2539=1, 246/3.0=1, 195/3.6=1 H ARG 103 - HA CYS 69 OK 13 100 - 13 - 247=3, 4.7/2539=1, 246/3.0=1, 195/3.6=1 H ILE 100 - HA CYS 369 OK 11 100 - 11 - 247=2 H ILE 100 - HA CYS 69 OK 11 100 - 11 - 247=2 Peak 2539 from c13no.peaks (7.98, 3.12, 63.60 ppm; 4.40 A): 4 out of 12 assignments used, quality = 0.97: H ARG 70 + HA CYS 69 OK 78 78 - 100 - 3.6=100 H LEU 73 + HA CYS 369 OK 51 99 - 51 - 4.2/2553=10, 5.9/2537=8, 4.2/2536=8, 4.5/247=7...(16) H LEU 73 + HA CYS 69 OK 50 99 - 51 - 4.2/2553=10, 4.2/2536=8, 5.9/2537=8, 4.5/247=7...(15) H ARG 70 + HA CYS 369 OK 44 78 - 56 - 198/3.0=9, 4.3/208=9, 4.3/205=9, 4.7/218=9...(18) H VAL 104 - HA CYS 369 OK 16 87 - 18 - 198/3.0=3, 2551/3.0=2, ~2541=1, ~2546=1...(8) H VAL 104 - HA CYS 69 OK 16 87 - 18 - 198/3.0=3, 2551/3.0=1, ~2541=1, ~2546=1...(8) H GLY 121 - HA CYS 369 poor 9 87 - 10 - 198/3.0=1 H GLY 121 - HA CYS 69 poor 9 87 - 10 - 198/3.0=1 H GLU 41 - HA CYS 369 lone 4 81 - 5 - H GLU 41 - HA CYS 69 lone 4 81 - 5 - H ARG 124 - HA CYS 369 lone 1 87 - 1 - H ARG 124 - HA CYS 69 lone 1 87 - 1 - Peak 2540 from c13no.peaks (8.60, 3.12, 63.60 ppm; 4.01 A): 2 out of 10 assignments used, quality = 0.99: H CYS 69 + HA CYS 69 OK 97 97 - 100 - 3.0=100 H CYS 69 + HA CYS 369 OK 69 97 - 71 - 218=17, 984/3.0=11, 986/3.0=11, 4.0/208=8...(21) H GLN 105 - HA CYS 369 OK 13 81 - 16 - 6.6/519=3, 194/3.6=2, 2552/3.0=2, 2545/3.0=2 H GLN 105 - HA CYS 69 OK 12 81 - 15 - 6.6/519=3, 194/3.6=2, 2552/3.0=2, 2545/3.0=2 H GLY 39 - HA CYS 369 poor 10 83 - 12 - 2552/3.0=1, 2518/5.4=1, 2545/3.0=1, 194/3.6=1 H GLY 39 - HA CYS 69 poor 10 83 - 12 - 2518/4.9=1, 194/3.6=1, 2552/3.0=1 H GLU 60 - HA CYS 369 poor 9 83 - 11 - 2545/3.0=1, 2552/3.0=1, 194/3.6=1 H GLU 60 - HA CYS 69 poor 9 83 - 11 - 2545/3.0=1, 194/3.6=1, 2552/3.0=1 H LEU 65 - HA CYS 369 lone 5 57 - 9 - 2535/6.2=2, 4.9/2556=2, 7.4/949=1 H LEU 65 - HA CYS 69 lone 5 57 - 8 - 2535/6.1=2, 4.9/2556=2, 7.4/949=1 Peak 2541 from c13no.peaks (3.81, 2.51, 26.90 ppm; 4.63 A): 4 out of 30 assignments used, quality = 0.54: HA ARG 66 + HB3 CYS 369 OK 19 99 - 19 - 2546/1.8=4, 3.6/2549=4, 2446/6.6=2, 8.4/2499=2...(7) HA ARG 66 + HB3 CYS 69 OK 18 99 - 18 - 2546/1.8=4, 3.6/2549=3, 8.4/2499=2, 2446/7.5=2...(7) HA VAL 104 + HB3 CYS 369 OK 17 98 - 17 - 2546/1.8=3, 3.0/2544=3, 3575/4.0=2, 3.6/2545=2...(7) HA VAL 104 + HB3 CYS 69 OK 16 98 - 16 - 2546/1.8=3, 3.0/2544=3, 3575/4.0=2, 3.6/2545=2...(6) HD2 PRO 97 - HB3 CYS 369 lone 9 96 - 10 - 2546/1.8=2, ~3381=1, 3.0/209=1, 4.8/2559=1 HD3 PRO 112 - HB3 CYS 369 lone 9 100 - 9 - 3757=2, 2546/1.8=2 HD2 PRO 97 - HB3 CYS 69 lone 9 96 - 9 - 2546/1.8=2, ~3381=1, 3.0/209=1 HD3 PRO 112 - HB3 CYS 69 lone 9 100 - 9 - 3757=2, 2546/1.8=1 HA GLU 113 - HB3 CYS 369 lone 7 99 - 7 - 2546/1.8=1 HA GLU 113 - HB3 CYS 69 lone 7 99 - 7 - 2546/1.8=1 HA ARG 48 - HB3 CYS 369 poor 7 63 - 11 - 6.6/2542=6, 8.5/311=2, 2546/1.8=1 HD3 PRO 58 - HB3 CYS 369 lone 6 98 - 7 - 2156/7.0=2, 2546/1.8=1 HA ARG 48 - HB3 CYS 69 poor 6 63 - 10 - 6.6/2542=5, 8.5/311=2, 2546/1.8=1 HD3 PRO 58 - HB3 CYS 69 lone 6 98 - 6 - 2156/7.1=2, 2546/1.8=1 HA2 GLY 94 - HB3 CYS 369 lone 5 87 - 5 - 6.1/2559=2 HA2 GLY 94 - HB3 CYS 69 lone 5 87 - 5 - 6.1/2559=2 HD3 PRO 98 - HB3 CYS 369 lone 3 60 - 5 - HD3 PRO 98 - HB3 CYS 69 lone 3 60 - 4 - HA LYS 80 - HB3 CYS 369 lone 2 90 - 2 - HA3 GLY 110 - HB3 CYS 369 lone 2 95 - 2 - HA LYS 80 - HB3 CYS 69 lone 2 90 - 2 - HA3 GLY 110 - HB3 CYS 69 lone 2 95 - 2 - HA LEU 62 - HB3 CYS 369 lone 2 71 - 2 - HA LEU 62 - HB3 CYS 69 lone 2 71 - 2 - HD2 PRO 126 - HB3 CYS 369 lone 1 90 - 1 - HD2 PRO 126 - HB3 CYS 69 lone 1 90 - 1 - HA GLU 54 - HB3 CYS 369 lone 1 71 - 1 - HA GLU 54 - HB3 CYS 69 lone 1 71 - 1 - HA GLU 81 - HB3 CYS 369 lone 1 65 - 1 - HA GLU 81 - HB3 CYS 69 lone 1 65 - 1 - Peak 2542 from c13no.peaks (7.23, 2.51, 26.90 ppm; 5.07 A): 4 out of 4 assignments used, quality = 0.88: QD PHE 47 + HB3 CYS 369 OK 60 92 - 66 - 2547/1.8=16, 2.2/311=12, 96/4.0=9, ~312=9...(17) QD PHE 47 + HB3 CYS 69 OK 59 92 - 64 - 2547/1.8=15, 2.2/311=12, 96/4.0=9, ~312=9...(17) HE21 GLN 105 + HB3 CYS 369 OK 15 63 - 23 - 519/3.0=8, 2547/1.8=5, 200/4.0=3, 2523/6.3=2...(7) HE21 GLN 105 + HB3 CYS 69 OK 14 63 - 22 - 519/3.0=7, 2547/1.8=5, 200/4.0=3, 2523/7.0=2...(7) Peak 2544 from c13no.peaks (7.96, 2.51, 26.90 ppm; 4.55 A): 2 out of 12 assignments used, quality = 1.00: H ARG 70 + HB3 CYS 69 OK 100 100 - 100 - 4.3=100 H ARG 70 + HB3 CYS 369 OK 58 100 - 59 - 3.6/208=12, 4.3/207=10, 4.7/986=9, 194/4.0=9...(16) H VAL 104 - HB3 CYS 369 OK 19 98 - 19 - 3.0/2541=3, 2551/1.8=3, 198/4.0=2, ~2546=2...(6) H VAL 104 - HB3 CYS 69 OK 18 98 - 18 - 2551/1.8=3, 3.0/2541=3, 198/4.0=2, ~2546=2...(6) H GLY 121 - HB3 CYS 369 lone 10 98 - 10 - 2551/1.8=1, 1320/6.3=1 H GLY 121 - HB3 CYS 69 lone 9 98 - 9 - 2551/1.8=1 H ALA 115 - HB3 CYS 369 lone 7 97 - 7 - H ALA 115 - HB3 CYS 69 lone 7 97 - 7 - H GLU 41 - HB3 CYS 369 lone 5 99 - 5 - H GLU 41 - HB3 CYS 69 lone 5 99 - 4 - H GLY 128 - HB3 CYS 369 lone 1 89 - 1 - H GLY 128 - HB3 CYS 69 lone 1 89 - 1 - Peak 2545 from c13no.peaks (8.59, 2.51, 26.90 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.99: H CYS 69 + HB3 CYS 69 OK 96 100 - 96 - 4.0=93, 984/1.8=20, 194/4.3=8, 5.2/2499=3...(10) H CYS 69 + HB3 CYS 369 OK 68 100 - 68 - 986=17, 984/1.8=14, 218/3.0=11, 3.0/208=10...(17) H GLN 105 - HB3 CYS 369 OK 14 97 - 14 - 2552/1.8=2, 3.6/2541=2, 494/4.4=2, 2540/3.0=1 H GLN 105 - HB3 CYS 69 OK 13 97 - 13 - 2552/1.8=2, 3.6/2541=2, 494/4.3=2, 2540/3.0=1 H GLU 60 - HB3 CYS 369 OK 11 97 - 11 - 2552/1.8=2, 2540/3.0=1 H GLU 60 - HB3 CYS 69 lone 10 97 - 10 - 2552/1.8=1, 2540/3.0=1 H GLY 39 - HB3 CYS 369 lone 9 97 - 9 - 2552/1.8=1, 2540/3.0=1 H GLY 39 - HB3 CYS 69 lone 8 97 - 8 - 2552/1.8=1, 2540/3.0=1 Peak 2546 from c13no.peaks (3.81, 2.60, 26.90 ppm; 4.89 A): 6 out of 30 assignments used, quality = 0.68: HA ARG 66 + HB2 CYS 369 OK 21 99 - 22 - 2541/1.8=5, 3.6/2550=4, 2446/6.6=2, 2429/2561=2...(8) HA ARG 66 + HB2 CYS 69 OK 20 99 - 21 - 2541/1.8=4, 3.6/2550=3, 2446/7.5=2, 8.4/2498=2...(8) HA VAL 104 + HB2 CYS 369 OK 19 98 - 20 - 2541/1.8=4, 3.0/2551=3, 3575/4.0=2, 3.6/2552=2...(7) HA VAL 104 + HB2 CYS 69 OK 18 98 - 19 - 2541/1.8=4, 3.0/2551=3, 3575/4.0=2, 3.6/2552=2...(7) HD2 PRO 97 + HB2 CYS 369 OK 12 96 - 13 - 2541/1.8=2, 1.8/3381=2, 2.3/3388=1, 4.8/2564=1 HD2 PRO 97 + HB2 CYS 69 OK 12 96 - 12 - 2541/1.8=2, 1.8/3381=2, 2.3/3388=1, 4.8/2564=1 HD3 PRO 112 - HB2 CYS 369 lone 8 100 - 8 - 2541/1.8=2, 2.3/207=1 HD3 PRO 112 - HB2 CYS 69 lone 8 100 - 8 - 2541/1.8=2, 2.3/207=1 HA ARG 48 - HB2 CYS 369 poor 8 63 - 12 - 6.6/2547=6, 8.5/312=2, 2541/1.8=2 HA ARG 48 - HB2 CYS 69 poor 7 63 - 12 - 6.6/2547=6, 8.5/312=2, 2541/1.8=2 HA GLU 113 - HB2 CYS 369 lone 7 99 - 7 - 2541/1.8=2 HD3 PRO 58 - HB2 CYS 369 lone 7 98 - 7 - 2156/7.0=2, 2541/1.8=2 HA GLU 113 - HB2 CYS 69 lone 6 99 - 6 - 2541/1.8=2 HD3 PRO 58 - HB2 CYS 69 lone 6 98 - 6 - 2156/7.1=2, 2541/1.8=1 HA2 GLY 94 - HB2 CYS 369 lone 5 87 - 5 - 6.1/2564=2, 2541/1.8=1 HA2 GLY 94 - HB2 CYS 69 lone 5 87 - 5 - 6.1/2564=2, 2541/1.8=1 HD3 PRO 98 - HB2 CYS 369 lone 4 60 - 7 - 2.5/1116=1, 5.5/3381=1 HD3 PRO 98 - HB2 CYS 69 lone 4 60 - 7 - 2.5/1116=1, 5.5/3381=1 HA LYS 80 - HB2 CYS 369 lone 4 90 - 4 - HA LYS 80 - HB2 CYS 69 lone 4 90 - 4 - HA GLU 81 - HB2 CYS 369 lone 2 65 - 3 - HA GLU 81 - HB2 CYS 69 lone 2 65 - 3 - HA3 GLY 110 - HB2 CYS 369 lone 2 95 - 2 - HA3 GLY 110 - HB2 CYS 69 lone 2 95 - 2 - HA LEU 62 - HB2 CYS 369 lone 1 71 - 2 - HA LEU 62 - HB2 CYS 69 lone 1 71 - 2 - HD2 PRO 126 - HB2 CYS 369 lone 1 90 - 1 - HD2 PRO 126 - HB2 CYS 69 lone 1 90 - 1 - HA GLU 54 - HB2 CYS 369 lone 1 71 - 1 - HA GLU 54 - HB2 CYS 69 lone 1 71 - 1 - Peak 2547 from c13no.peaks (7.24, 2.60, 26.90 ppm; 4.95 A): 4 out of 4 assignments used, quality = 0.92: QD PHE 47 + HB2 CYS 369 OK 66 99 - 67 - 2542/1.8=15, 2.2/312=12, ~311=10, 96/4.0=9...(16) QD PHE 47 + HB2 CYS 69 OK 64 99 - 65 - 2542/1.8=15, 2.2/312=11, ~311=10, 96/4.0=9...(16) HE21 GLN 105 + HB2 CYS 369 OK 21 81 - 25 - 519/3.0=9, 200/4.0=4, 2542/1.8=4, 2523/6.3=2...(8) HE21 GLN 105 + HB2 CYS 69 OK 19 81 - 24 - 519/3.0=9, 200/4.0=4, 2542/1.8=4, 2523/7.0=2...(7) Peak 2549 from c13no.peaks (7.38, 2.51, 26.90 ppm; 4.65 A): 6 out of 12 assignments used, quality = 0.95: QE PHE 47 + HB3 CYS 369 OK 51 89 - 57 - 2.2/2542=13, 311=11, 312/1.8=10, ~2547=10...(15) QE PHE 47 + HB3 CYS 69 OK 49 89 - 56 - 2.2/2542=13, 311=11, 312/1.8=10, ~2547=9...(13) H GLU 67 + HB3 CYS 369 OK 38 100 - 38 - 949/3.0=5, 199/4.0=5, 2550/1.8=5, 217/6.6=5...(13) H GLU 67 + HB3 CYS 69 OK 36 100 - 36 - 199/4.0=5, 949/3.0=5, 2550/1.8=4, 217/7.5=4...(12) HH2 TRP 72 + HB3 CYS 369 OK 29 96 - 30 - ~213=8, 200/1.8=6, ~186=4, 2.5/188=4...(8) HH2 TRP 72 + HB3 CYS 69 OK 27 96 - 29 - ~213=7, 200/1.8=6, ~186=4, 2.5/188=3...(8) HZ2 TRP 72 - HB3 CYS 369 OK 23 81 - 29 - 186/1.8=5, ~200=4, 188=3, ~253=3...(9) HZ2 TRP 72 - HB3 CYS 69 OK 22 81 - 27 - 186/1.8=5, ~200=4, 188=3, ~253=3...(9) H ARG 103 - HB3 CYS 369 poor 7 60 - 12 - 4.7/2544=2, 5.8/2541=2, 195/4.4=1 H ARG 103 - HB3 CYS 69 poor 6 60 - 11 - 4.7/2544=2, 5.8/2541=2, 195/4.3=1 H ILE 100 - HB3 CYS 369 lone 6 73 - 8 - H ILE 100 - HB3 CYS 69 lone 6 73 - 8 - Peak 2550 from c13no.peaks (7.38, 2.60, 26.90 ppm; 4.69 A): 6 out of 12 assignments used, quality = 0.96: QE PHE 47 + HB2 CYS 369 OK 52 89 - 59 - 2.2/2547=13, 311/1.8=12, 312=11, ~2542=10...(15) QE PHE 47 + HB2 CYS 69 OK 51 89 - 57 - 2.2/2547=13, 311/1.8=11, 312=11, ~2542=10...(14) H GLU 67 + HB2 CYS 369 OK 39 100 - 39 - 949/3.0=5, 199/4.0=5, 2549/1.8=5, 217/6.6=5...(13) H GLU 67 + HB2 CYS 69 OK 36 100 - 36 - 199/4.0=5, 949/3.0=5, 2549/1.8=5, 217/7.5=4...(12) HH2 TRP 72 + HB2 CYS 369 OK 35 96 - 37 - ~213=8, 200=7, 2.5/186=6, 2549/1.8=4...(10) HH2 TRP 72 + HB2 CYS 69 OK 34 96 - 35 - ~213=7, 200=7, 2.5/186=5, ~188=4...(10) HZ2 TRP 72 - HB2 CYS 369 OK 27 81 - 33 - 2.5/200=6, 186=5, 188/1.8=5, 2.8/253=4...(9) HZ2 TRP 72 - HB2 CYS 69 OK 26 81 - 32 - 2.5/200=6, 186=5, 188/1.8=5, 2.8/253=4...(9) H ARG 103 - HB2 CYS 369 poor 8 60 - 13 - 4.7/2551=2, 5.8/2546=2, 195/4.4=1, 246=1 H ILE 100 - HB2 CYS 369 poor 7 73 - 10 - 195/4.4=1 H ARG 103 - HB2 CYS 69 poor 7 60 - 12 - 4.7/2551=2, 5.8/2546=2, 195/4.3=1, 246=1 H ILE 100 - HB2 CYS 69 lone 7 73 - 9 - Peak 2551 from c13no.peaks (7.96, 2.60, 26.90 ppm; 4.38 A): 2 out of 14 assignments used, quality = 1.00: H ARG 70 + HB2 CYS 69 OK 100 100 - 100 - 4.3=100 H ARG 70 + HB2 CYS 369 OK 56 100 - 56 - 3.6/205=11, 4.3/207=9, 194/4.0=9, 2544/1.8=9...(16) H VAL 104 - HB2 CYS 369 OK 19 100 - 19 - 2544/1.8=3, 3.0/2546=3, 198/4.0=2, ~2541=2...(7) H VAL 104 - HB2 CYS 69 OK 18 100 - 18 - 2544/1.8=3, 3.0/2546=2, 198/4.0=2, ~2541=2...(7) H LEU 73 - HB2 CYS 369 OK 13 63 - 20 - 2539/3.0=4, 3.8/2561=3, 319/6.1=3, 198/4.0=2...(8) H LEU 73 - HB2 CYS 69 OK 12 63 - 20 - 2539/3.0=4, 3.8/2561=3, 319/6.1=3, 198/4.0=1...(8) H GLY 121 - HB2 CYS 369 lone 10 100 - 10 - 2544/1.8=1, 198/4.0=1 H GLY 121 - HB2 CYS 69 lone 9 100 - 9 - 2544/1.8=1 H ALA 115 - HB2 CYS 369 lone 5 89 - 6 - 2544/1.8=1 H ALA 115 - HB2 CYS 69 lone 5 89 - 5 - H GLU 41 - HB2 CYS 369 lone 5 100 - 5 - H GLU 41 - HB2 CYS 69 lone 5 100 - 4 - H GLY 128 - HB2 CYS 369 lone 1 73 - 1 - H GLY 128 - HB2 CYS 69 lone 1 73 - 1 - Peak 2552 from c13no.peaks (8.59, 2.60, 26.90 ppm; 3.93 A): 2 out of 8 assignments used, quality = 0.98: H CYS 69 + HB2 CYS 69 OK 95 100 - 95 - 4.0=92, 986/1.8=19, 194/4.3=8, 2515/7.1=3...(10) H CYS 69 + HB2 CYS 369 OK 67 100 - 67 - 984=16, 986/1.8=14, 218/3.0=11, 3.0/205=10...(17) H GLN 105 - HB2 CYS 369 OK 14 97 - 14 - 2545/1.8=2, 3.6/2546=2, 494/4.4=2, 2540/3.0=1...(6) H GLN 105 - HB2 CYS 69 OK 13 97 - 13 - 2545/1.8=2, 3.6/2546=2, 494/4.3=2, 2540/3.0=1...(6) H GLU 60 - HB2 CYS 369 lone 9 97 - 9 - 2545/1.8=2, 2540/3.0=1 H GLY 39 - HB2 CYS 369 lone 9 97 - 9 - 2545/1.8=1, 2540/3.0=1 H GLU 60 - HB2 CYS 69 lone 8 97 - 9 - 2545/1.8=2, 2540/3.0=1 H GLY 39 - HB2 CYS 69 lone 8 97 - 8 - 2545/1.8=1, 2540/3.0=1 Peak 2553 from c13no.peaks (2.77, 3.12, 63.60 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.84: HB3 TRP 72 + HA CYS 369 OK 60 97 - 61 - 3.8/2537=15, 2637=14, 1.8/2536=14, 4.2/123=11...(15) HB3 TRP 72 + HA CYS 69 OK 59 97 - 61 - 3.8/2537=15, 2637=14, 1.8/2536=14, 4.2/123=10...(15) HD3 ARG 78 - HA CYS 369 lone 4 100 - 4 - HD3 ARG 78 - HA CYS 69 lone 4 100 - 3 - QB TYR 52 - HA CYS 369 lone 2 97 - 2 - QB TYR 52 - HA CYS 69 lone 2 97 - 2 - HB2 ASP 37 - HA CYS 369 lone 1 85 - 1 - HB2 ASP 37 - HA CYS 69 lone 1 85 - 1 - Peak 2554 from c13no.peaks (1.11, 3.12, 63.60 ppm; 5.30 A): 6 out of 6 assignments used, quality = 0.93: QG2 VAL 88 + HA CYS 369 OK 62 100 - 62 - 2557/3.0=14, 2561/3.0=14, 992/3.6=10, 3150=8...(19) QG2 VAL 88 + HA CYS 69 OK 62 100 - 62 - 2557/3.0=14, 2561/3.0=13, 992/3.6=10, 3150=8...(19) ?HB3 LEU 73 + HA CYS 369 OK 21 99 - 21 - 2561/3.0=6, 2557/3.0=6, 992/3.6=5, 2561/205=1 ?HB3 LEU 73 + HA CYS 69 OK 20 99 - 20 - 2561/3.0=6, 2557/3.0=5, 992/3.6=5, 2561/205=1 QG1 VAL 119 + HA CYS 369 OK 13 81 - 16 - 992/3.6=4, 2561/3.0=3, 2557/3.0=3, 6.3/2555=2 QG1 VAL 119 + HA CYS 69 OK 12 81 - 15 - 992/3.6=4, 2561/3.0=3, 2557/3.0=3, 6.3/2555=2 Peak 2555 from c13no.peaks (0.93, 3.12, 63.60 ppm; 4.04 A): 10 out of 12 assignments used, quality = 0.89: ?HB3 LEU 73 + HA CYS 369 OK 26 100 - 26 - 2559/3.0=6, 2564/3.0=4, 991/3.6=4, 1904/5.4=3...(8) ?HB3 LEU 73 + HA CYS 69 OK 26 100 - 26 - 2559/3.0=6, 2564/3.0=4, 991/3.6=4, 1904/5.4=3...(8) QD1 LEU 93 + HA CYS 369 OK 23 100 - 23 - 3275/5.4=6, 3299/3.6=5, 2559/3.0=4, 2564/3.0=3...(6) QD1 LEU 93 + HA CYS 69 OK 23 100 - 23 - 3275/5.4=6, 3299/3.6=5, 2559/3.0=4, 2564/3.0=3...(6) QG1 VAL 88 + HA CYS 369 OK 22 68 - 32 - 2.1/2554=7, ~2557=6, ~2561=6, 2562/3.0=4...(9) QG1 VAL 88 + HA CYS 69 OK 22 68 - 32 - 2.1/2554=7, ~2557=5, ~2561=5, 2562/3.0=4...(8) QD1 LEU 118 + HA CYS 369 OK 15 100 - 15 - 2559/3.0=3, 3922/3.6=3, 3940/5.4=2, 2564/3.0=2...(6) QD1 LEU 118 + HA CYS 69 OK 15 100 - 15 - 2559/3.0=3, 3922/3.6=2, 3940/5.4=2, 2564/3.0=2...(6) QD2 LEU 118 + HA CYS 369 OK 12 87 - 14 - 3917/3.6=2, 2559/3.0=2, 3939/5.4=2, 2564/3.0=2...(7) QD2 LEU 118 + HA CYS 69 OK 12 87 - 13 - 3917/3.6=2, 3939/5.4=2, 2559/3.0=2, 2564/3.0=2...(7) HB3 LEU 96 - HA CYS 369 lone 6 95 - 6 - 2559/3.0=1, 2564/3.0=1 HB3 LEU 96 - HA CYS 69 lone 6 95 - 6 - 2559/3.0=1, 2564/3.0=1 Peak 2556 from c13no.peaks (0.76, 3.12, 63.60 ppm; 4.89 A): 10 out of 10 assignments used, quality = 0.95: QD1 LEU 84 + HA CYS 369 OK 30 81 - 38 - 2996/5.4=10, 990/3.6=5, 3002/3.0=4, 3026/6.8=4...(11) QD1 LEU 84 + HA CYS 69 OK 30 81 - 38 - 2996/5.4=10, 990/3.6=5, 3002/3.0=4, 3026/6.9=4...(12) QD1 LEU 65 + HA CYS 369 OK 25 99 - 26 - 2563/3.0=2, 2560/3.0=2, 990/3.6=2, 7.4/949=2...(9) QD1 LEU 65 + HA CYS 69 OK 25 99 - 25 - 2563/3.0=2, 990/3.6=2, 2560/3.0=2, 7.4/949=2...(9) ?HB3 LEU 73 + HA CYS 369 OK 25 96 - 26 - 990/3.6=4, 2560/3.0=3, 2563/3.0=3, 2573/5.2=3...(9) QD2 LEU 89 + HA CYS 369 OK 25 76 - 33 - 6.5/2554=5, 4.8/1142=5, 4.0/3168=4, 3185=3...(11) ?HB3 LEU 73 + HA CYS 69 OK 24 96 - 25 - 990/3.6=4, 2560/3.0=3, 2563/3.0=3, 2573/5.1=3...(9) QD2 LEU 89 + HA CYS 69 OK 24 76 - 32 - 6.5/2554=5, 4.8/1142=4, 4.0/3168=4, 3185=3...(11) QD1 LEU 87 + HA CYS 369 OK 22 81 - 27 - 6.6/2554=5, 2560/3.0=3, 2563/3.0=2, 990/3.6=2...(10) QD1 LEU 87 + HA CYS 69 OK 22 81 - 27 - 6.6/2554=5, 2560/3.0=2, 2563/3.0=2, 990/3.6=2...(10) Peak 2557 from c13no.peaks (1.11, 2.51, 26.90 ppm; 4.23 A): 4 out of 6 assignments used, quality = 0.78: QG2 VAL 88 + HB3 CYS 369 OK 45 100 - 46 - 2561/1.8=13, 2554/3.0=7, 992/4.4=6, 2.1/2562=5...(18) QG2 VAL 88 + HB3 CYS 69 OK 44 100 - 44 - 2561/1.8=12, 2554/3.0=7, 992/4.3=6, 2.1/2562=5...(18) ?HB3 LEU 73 + HB3 CYS 369 OK 16 99 - 16 - 2561/1.8=6, 992/4.4=4, 2554/3.0=4 ?HB3 LEU 73 + HB3 CYS 69 OK 15 99 - 15 - 2561/1.8=6, 992/4.3=4, 2554/3.0=4 QG1 VAL 119 - HB3 CYS 369 poor 9 81 - 11 - 2561/1.8=3, 992/4.4=2, 2554/3.0=1, 6.3/2559=1 QG1 VAL 119 - HB3 CYS 69 poor 8 81 - 10 - 2561/1.8=2, 992/4.3=2, 2554/3.0=1, 6.3/2559=1 Peak 2559 from c13no.peaks (0.94, 2.51, 26.90 ppm; 4.33 A): 8 out of 10 assignments used, quality = 0.79: ?HB3 LEU 73 + HB3 CYS 369 OK 25 100 - 25 - 2555/3.0=6, 2564/1.8=5, 991/4.4=4, 1904/6.1=4...(6) ?HB3 LEU 73 + HB3 CYS 69 OK 24 100 - 24 - 2555/3.0=5, 2564/1.8=5, 1904/6.1=4, 991/4.3=4...(6) QD1 LEU 93 + HB3 CYS 369 OK 21 100 - 21 - 3275/6.1=6, 3299/4.4=5, 2564/1.8=4, 2555/3.0=4 QD1 LEU 93 + HB3 CYS 69 OK 21 100 - 21 - 3275/6.1=5, 3299/4.3=5, 2564/1.8=4, 2555/3.0=4 QD1 LEU 118 + HB3 CYS 369 OK 15 100 - 15 - 2564/1.8=3, 2555/3.0=2, 3922/4.4=2, 3940/6.1=2...(6) QD1 LEU 118 + HB3 CYS 69 OK 15 100 - 15 - 2564/1.8=3, 2555/3.0=2, 3922/4.3=2, 3940/6.1=2...(6) QD2 LEU 118 + HB3 CYS 369 OK 11 78 - 13 - 2564/1.8=2, ~2564=2, 2555/3.0=2, 3917/4.4=2...(6) QD2 LEU 118 + HB3 CYS 69 OK 10 78 - 13 - 2564/1.8=2, ~2564=2, 2555/3.0=2, 3917/4.3=2...(6) HB3 LEU 96 - HB3 CYS 369 lone 7 89 - 7 - 2564/1.8=2, 4.8/2541=1 HB3 LEU 96 - HB3 CYS 69 lone 6 89 - 7 - 2564/1.8=1, 4.8/2541=1 Peak 2560 from c13no.peaks (0.74, 2.51, 26.90 ppm; 4.57 A): 8 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + HB3 CYS 369 OK 34 100 - 34 - 2996/6.1=8, 3002/1.8=6, 990/4.4=5, 2573/5.8=3...(11) QD1 LEU 84 + HB3 CYS 69 OK 34 100 - 34 - 2996/6.1=8, 3002/1.8=6, 990/4.3=5, 3026/7.6=3...(11) QD2 LEU 89 + HB3 CYS 369 OK 25 99 - 25 - 6.5/2557=5, 4.8/1129=4, 2563/1.8=3, 3185/3.0=3...(8) QD1 LEU 87 + HB3 CYS 369 OK 25 100 - 25 - 6.6/2557=5, 5.0/1116=4, 2563/1.8=3, 6.6/2562=2...(8) QD1 LEU 87 + HB3 CYS 69 OK 24 100 - 24 - 6.6/2557=5, 5.0/1116=4, 2563/1.8=3, 6.6/2562=2...(7) QD2 LEU 89 + HB3 CYS 69 OK 24 99 - 24 - 6.5/2557=5, 4.8/1129=3, 2563/1.8=3, 3185/3.0=3...(8) QD1 LEU 65 + HB3 CYS 369 OK 22 97 - 22 - 2563/1.8=3, 2556/3.0=2, 990/4.4=2, ~2370=2...(8) ?HB3 LEU 73 + HB3 CYS 369 OK 21 95 - 22 - 2563/1.8=4, 990/4.4=3, 2556/3.0=3, 2573/5.8=3...(9) QD1 LEU 65 - HB3 CYS 69 OK 21 97 - 22 - 2563/1.8=3, 2556/3.0=2, 990/4.3=2, ~2370=2...(8) ?HB3 LEU 73 - HB3 CYS 69 OK 20 95 - 21 - 2563/1.8=4, 990/4.3=3, 2556/3.0=3, 2573/6.2=2...(8) QD2 LEU 45 - HB3 CYS 369 OK 11 93 - 11 - 8.1/2542=4, 2563/1.8=2 QD2 LEU 45 - HB3 CYS 69 OK 10 93 - 11 - 8.1/2542=3, 2563/1.8=2 Peak 2561 from c13no.peaks (1.11, 2.60, 26.90 ppm; 4.17 A): 4 out of 6 assignments used, quality = 0.72: QG2 VAL 88 + HB2 CYS 369 OK 39 100 - 39 - 2557/1.8=12, 2554/3.0=7, 992/4.4=5, 2.1/2564=4...(13) QG2 VAL 88 + HB2 CYS 69 OK 38 100 - 38 - 2557/1.8=12, 2554/3.0=7, 992/4.3=5, 2.1/2564=4...(12) ?HB3 LEU 73 + HB2 CYS 369 OK 15 99 - 15 - 2557/1.8=6, 992/4.4=4, 2554/3.0=4 ?HB3 LEU 73 + HB2 CYS 69 OK 14 99 - 14 - 2557/1.8=5, 992/4.3=4, 2554/3.0=4 QG1 VAL 119 - HB2 CYS 369 lone 8 81 - 10 - 2557/1.8=2, 992/4.4=2, 2554/3.0=1 QG1 VAL 119 - HB2 CYS 69 lone 7 81 - 9 - 2557/1.8=2, 992/4.3=2, 2554/3.0=1 Peak 2562 from c13no.peaks (0.93, 2.51, 26.90 ppm; 4.33 A): 10 out of 12 assignments used, quality = 0.89: QG1 VAL 88 + HB3 CYS 369 OK 29 68 - 42 - 2.1/2557=12, ~2561=9, ~2554=5, 2564/1.8=4...(10) QG1 VAL 88 + HB3 CYS 69 OK 28 68 - 41 - 2.1/2557=12, ~2561=8, ~2554=5, 2564/1.8=4...(10) ?HB3 LEU 73 + HB3 CYS 369 OK 23 100 - 23 - 2555/3.0=6, 2564/1.8=5, 991/4.4=4, 1904/6.1=3 ?HB3 LEU 73 + HB3 CYS 69 OK 22 100 - 22 - 2555/3.0=5, 2564/1.8=5, 991/4.3=4, 1904/6.1=3 QD1 LEU 93 + HB3 CYS 369 OK 21 100 - 21 - 3275/6.1=6, 3299/4.4=5, 2564/1.8=4, 2555/3.0=4 QD1 LEU 93 + HB3 CYS 69 OK 21 100 - 21 - 3275/6.1=5, 3299/4.3=5, 2564/1.8=4, 2555/3.0=4 QD1 LEU 118 + HB3 CYS 369 OK 15 100 - 15 - 2564/1.8=3, 2555/3.0=2, 3922/4.4=2, 3940/6.1=2...(6) QD1 LEU 118 + HB3 CYS 69 OK 15 100 - 15 - 2564/1.8=3, 2555/3.0=2, 3922/4.3=2, 3940/6.1=2...(6) QD2 LEU 118 + HB3 CYS 369 OK 12 87 - 14 - 2564/1.8=2, ~2564=2, 2555/3.0=2, 3917/4.4=2...(6) QD2 LEU 118 + HB3 CYS 69 OK 12 87 - 13 - 2564/1.8=2, ~2564=2, 2555/3.0=2, 3917/4.3=2...(6) HB3 LEU 96 - HB3 CYS 369 lone 7 95 - 8 - 2564/1.8=2, 4.8/2541=1, 2555/3.0=1 HB3 LEU 96 - HB3 CYS 69 lone 7 95 - 7 - 2564/1.8=1, 4.8/2541=1 Peak 2563 from c13no.peaks (0.74, 2.60, 26.90 ppm; 4.57 A): 8 out of 12 assignments used, quality = 0.92: QD1 LEU 84 + HB2 CYS 369 OK 40 100 - 40 - 2996/6.1=8, 3002=6, 2560/1.8=5, 990/4.4=5...(12) QD1 LEU 84 + HB2 CYS 69 OK 39 100 - 39 - 2996/6.1=8, 3002=6, 2560/1.8=5, 990/4.3=5...(12) QD1 LEU 65 + HB2 CYS 369 OK 23 97 - 23 - 2560/1.8=3, 2.1/2370=2, 2556/3.0=2, 990/4.4=2...(8) QD1 LEU 87 + HB2 CYS 369 OK 22 100 - 22 - 6.6/2561=5, 2560/1.8=4, 2556/3.0=2, 990/4.4=2...(7) QD1 LEU 65 + HB2 CYS 69 OK 22 97 - 22 - 2560/1.8=3, 2.1/2370=2, 2556/3.0=2, 990/4.3=2...(8) QD1 LEU 87 + HB2 CYS 69 OK 21 100 - 22 - 6.6/2561=5, 2560/1.8=4, 2556/3.0=2, 990/4.3=2...(6) ?HB3 LEU 73 + HB2 CYS 369 OK 21 95 - 22 - 2560/1.8=4, 990/4.4=3, 2556/3.0=3, 2573/5.8=3...(9) QD2 LEU 89 + HB2 CYS 369 OK 21 99 - 21 - 6.5/2561=5, 2560/1.8=4, 3185/3.0=3, 990/4.4=2...(6) ?HB3 LEU 73 - HB2 CYS 69 OK 20 95 - 21 - 2560/1.8=4, 990/4.3=3, 2556/3.0=3, 2573/6.2=2...(8) QD2 LEU 89 - HB2 CYS 69 OK 20 99 - 20 - 6.5/2561=5, 2560/1.8=3, 3185/3.0=3, 990/4.3=2...(6) QD2 LEU 45 - HB2 CYS 369 OK 12 93 - 12 - 8.1/2547=3, 2560/1.8=2 QD2 LEU 45 - HB2 CYS 69 OK 11 93 - 12 - 8.1/2547=3, 2560/1.8=1 Peak 2564 from c13no.peaks (0.93, 2.60, 26.90 ppm; 4.36 A): 10 out of 12 assignments used, quality = 0.91: ?HB3 LEU 73 + HB2 CYS 369 OK 26 100 - 26 - 2559/1.8=8, 2555/3.0=6, 991/4.4=4, 1904/6.1=3 QG1 VAL 88 + HB2 CYS 369 OK 26 68 - 38 - 2.1/2561=12, ~2557=9, 2562/1.8=5, ~2554=5...(7) QG1 VAL 88 + HB2 CYS 69 OK 25 68 - 37 - 2.1/2561=12, ~2557=9, ~2554=5, 2562/1.8=5...(6) ?HB3 LEU 73 + HB2 CYS 69 OK 25 100 - 25 - 2559/1.8=7, 2555/3.0=6, 991/4.3=4, 1904/6.1=3 QD1 LEU 93 + HB2 CYS 369 OK 23 100 - 23 - 3275/6.1=6, 2559/1.8=5, 3299/4.4=5, 2555/3.0=4 QD1 LEU 93 + HB2 CYS 69 OK 22 100 - 22 - 3275/6.1=6, 2559/1.8=5, 3299/4.3=5, 2555/3.0=4 QD1 LEU 118 + HB2 CYS 369 OK 18 100 - 17 - 2559/1.8=4, 2555/3.0=3, 3922/4.4=2, 3940/6.1=2...(7) QD1 LEU 118 + HB2 CYS 69 OK 17 100 - 17 - 2559/1.8=4, 2555/3.0=2, 3922/4.3=2, 3940/6.1=2...(7) QD2 LEU 118 + HB2 CYS 369 OK 14 87 - 16 - 2559/1.8=3, ~2559=3, 2555/3.0=2, ~2562=2...(7) QD2 LEU 118 + HB2 CYS 69 OK 14 87 - 16 - 2559/1.8=3, ~2559=3, 2555/3.0=2, ~2562=2...(7) HB3 LEU 96 - HB2 CYS 369 lone 9 95 - 10 - 2559/1.8=2, 4.8/2546=1, 2555/3.0=1 HB3 LEU 96 - HB2 CYS 69 lone 9 95 - 9 - 2559/1.8=2, 4.8/2546=1, 2555/3.0=1 Peak 2565 from c13no.peaks (3.62, 3.16, 43.16 ppm; 5.48 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 70 + HD3 ARG 70 OK 99 99 - 100 - 5.2=100 HA ARG 70 + HD3 ARG 370 OK 90 99 - 91 - 1193/2.9=16, 2578/1.8=16, 2589/2.9=15, 215/3.1=14...(25) HD3 PRO 109 - HD3 ARG 370 OK 38 76 - 50 - 2578/1.8=6, 215/3.1=6, 2589/2.9=5, 1193/2.9=5...(21) HD3 PRO 109 - HD3 ARG 70 OK 37 76 - 48 - 2578/1.8=6, 215/3.3=6, 2589/3.0=5, 1193/3.0=5...(21) Peak 2566 from c13no.peaks (1.53, 3.16, 43.16 ppm; 3.30 A): 2 out of 18 assignments used, quality = 1.00: HG3 ARG 70 + HD3 ARG 70 OK 100 100 - 100 - 3.0=100 HG3 ARG 70 + HD3 ARG 370 OK 66 100 - 66 - 2588/1.8=9, 2587=8, 2575/2.9=7, 1.8/2585=6...(29) QG ARG 108 - HD3 ARG 370 OK 23 100 - 23 - 3630=4, 2571/1.8=3, 2.5/3641=2, 2575/2.9=2...(8) QG ARG 108 - HD3 ARG 70 OK 22 100 - 22 - 3630=4, 2571/1.8=3, 2.5/3641=2, 2575/3.0=2...(9) HB3 LEU 68 - HD3 ARG 370 OK 12 95 - 13 - 2571/1.8=1, 217/3.1=1, 2575/2.9=1, 6.4/2591=1 HB3 LEU 68 - HD3 ARG 70 OK 10 95 - 11 - 2571/1.8=1, 217/3.3=1, 2575/3.0=1, 7.7/2597=1 HB2 LEU 96 - HD3 ARG 370 lone 5 90 - 6 - 2571/1.8=1 HB2 LEU 96 - HD3 ARG 70 lone 5 90 - 6 - 2571/1.8=1 HB3 ARG 78 - HD3 ARG 370 lone 5 100 - 5 - HB3 ARG 78 - HD3 ARG 70 lone 4 100 - 4 - QB ALA 117 - HD3 ARG 370 lone 4 99 - 4 - HB2 ARG 44 - HD3 ARG 370 lone 4 68 - 6 - 4.7/2598=3 QB ALA 117 - HD3 ARG 70 lone 4 99 - 4 - HB2 ARG 44 - HD3 ARG 70 lone 4 68 - 6 - 4.7/2598=3 QB ALA 63 - HD3 ARG 370 lone 3 81 - 3 - QB ALA 63 - HD3 ARG 70 lone 3 81 - 3 - ?HB3 LEU 73 - HD3 ARG 370 lone 0 59 - 0 - ?HB3 LEU 73 - HD3 ARG 70 lone 0 59 - 0 - Peak 2567 from c13no.peaks (0.74, 3.16, 43.16 ppm; 4.58 A): 7 out of 12 assignments used, quality = 0.93: QD1 LEU 84 + HD3 ARG 370 OK 50 100 - 50 - 2996/5.4=11, 2574/2.9=8, 2572/2.9=7, 2570/1.8=7...(15) QD1 LEU 84 + HD3 ARG 70 OK 49 100 - 49 - 2996/5.2=11, 2574/3.0=7, 2572/3.0=7, 2570/1.8=7...(13) ?HB3 LEU 73 + HD3 ARG 370 OK 24 95 - 25 - 2574/2.9=4, 2572/2.9=4, 2570/1.8=4, 2573/3.1=4...(9) QD1 LEU 65 + HD3 ARG 370 OK 24 97 - 25 - 2570/1.8=3, 2572/2.9=3, 2574/2.9=2, 2573/3.1=2...(10) ?HB3 LEU 73 + HD3 ARG 70 OK 23 95 - 24 - 2572/3.0=4, 2574/3.0=4, 2570/1.8=4, 2573/3.3=4...(7) QD1 LEU 65 + HD3 ARG 70 OK 23 97 - 23 - 2570/1.8=3, 2572/3.0=2, 2574/3.0=2, 2573/3.3=2...(10) QD2 LEU 89 + HD3 ARG 370 OK 21 99 - 21 - 2574/2.9=3, 2570/1.8=3, 2572/2.9=3, 2573/3.1=2...(7) QD2 LEU 89 - HD3 ARG 70 OK 20 99 - 20 - 2574/3.0=3, 2570/1.8=3, 2572/3.0=2, 2573/3.3=2...(7) QD1 LEU 87 - HD3 ARG 370 OK 18 100 - 18 - 2570/1.8=3, 2574/2.9=3, 2572/2.9=2, 2573/3.1=2 QD1 LEU 87 - HD3 ARG 70 OK 17 100 - 17 - 2570/1.8=3, 2574/3.0=3, 2572/3.0=2, 2573/3.3=2 QD2 LEU 45 - HD3 ARG 370 OK 13 93 - 13 - 2570/1.8=2, 2574/2.9=2, 2572/2.9=2, 2573/3.1=1 QD2 LEU 45 - HD3 ARG 70 OK 12 93 - 13 - 2570/1.8=2, 2574/3.0=2, 2572/3.0=1, 2573/3.3=1 Peak 2568 from c13no.peaks (1.75, 3.16, 43.16 ppm; 3.44 A): 2 out of 28 assignments used, quality = 1.00: HG2 ARG 70 + HD3 ARG 70 OK 100 100 - 100 - 3.0=100 HG2 ARG 70 + HD3 ARG 370 OK 71 100 - 71 - 1.8/2566=9, 2585=9, 2586/1.8=8, 2575/2.9=8...(32) HG3 PRO 109 - HD3 ARG 370 OK 23 100 - 23 - 2577/1.8=2, 2.3/2565=2, 2581/3.1=2, 2.3/2569=2...(12) HG3 PRO 109 - HD3 ARG 70 OK 22 100 - 22 - 2577/1.8=2, 2.3/2565=2, 2.3/2569=2, ~2578=2...(11) HB2 ARG 108 - HD3 ARG 370 OK 19 87 - 22 - 2.5/3630=3, 1.8/3641=3, 3643=2, 2577/1.8=2...(9) QB LEU 84 - HD3 ARG 370 OK 19 97 - 19 - 2.3/2567=3, ~2570=3, ~2574=2, ~2572=2...(8) HB2 ARG 108 - HD3 ARG 70 OK 19 87 - 21 - 2.5/3630=3, 1.8/3641=3, 3643=2, 2577/1.8=2...(8) QB LEU 84 - HD3 ARG 70 OK 18 97 - 19 - 2.3/2567=3, ~2570=2, ~2574=2, ~2572=2...(8) HG LEU 89 - HD3 ARG 370 lone 9 93 - 10 - 2.1/2567=1, ~2570=1 HG3 ARG 103 - HD3 ARG 370 lone 9 100 - 9 - 3550/1.8=1 HG LEU 89 - HD3 ARG 70 lone 9 93 - 9 - 2.1/2567=1 HG3 ARG 103 - HD3 ARG 70 lone 8 100 - 8 - HB2 LEU 45 - HD3 ARG 370 lone 6 97 - 6 - HB2 LEU 86 - HD3 ARG 370 lone 6 85 - 7 - HB2 LEU 86 - HD3 ARG 70 lone 5 85 - 6 - HB2 LEU 45 - HD3 ARG 70 lone 5 97 - 5 - QE MET 83 - HD3 ARG 370 lone 3 63 - 6 - 1645/2.9=1 QE MET 83 - HD3 ARG 70 lone 3 63 - 5 - HG2 ARG 78 - HD3 ARG 370 lone 3 76 - 4 - HG2 ARG 78 - HD3 ARG 70 lone 3 76 - 4 - QD LYS 80 - HD3 ARG 370 lone 3 100 - 3 - HB2 LEU 62 - HD3 ARG 370 lone 3 99 - 3 - QD LYS 80 - HD3 ARG 70 lone 3 100 - 3 - HB2 LEU 62 - HD3 ARG 70 lone 2 99 - 2 - HG3 ARG 123 - HD3 ARG 370 lone 2 99 - 2 - HG3 ARG 123 - HD3 ARG 70 lone 2 99 - 2 - ?HB3 LEU 73 - HD3 ARG 370 lone 0 29 - 0 - ?HB3 LEU 73 - HD3 ARG 70 lone 0 29 - 0 - Peak 2569 from c13no.peaks (1.98, 3.16, 43.16 ppm; 3.52 A): 2 out of 26 assignments used, quality = 1.00: QB ARG 70 + HD3 ARG 70 OK 100 100 - 100 - 3.3=100 QB ARG 70 + HD3 ARG 370 OK 79 100 - 79 - 2583=8, 2584/1.8=8, 2.5/2566=8, 2581/2.9=7...(43) QG PRO 75 - HD3 ARG 370 OK 35 100 - 35 - 6.0/2605=4, 2.2/2590=3, 2576/1.8=3, ~2592=3...(17) QG PRO 75 - HD3 ARG 70 OK 34 100 - 34 - 6.0/2605=4, 2.2/2590=3, 2576/1.8=3, ~2592=3...(17) HB2 PRO 109 - HD3 ARG 370 OK 22 99 - 22 - 2.3/2568=2, 2576/1.8=2, ~3688=2, 3.0/2565=2...(10) HB2 PRO 109 - HD3 ARG 70 OK 21 99 - 21 - 2.3/2568=2, 2576/1.8=2, ~3688=2, 3.0/2565=2...(9) QB GLU 76 - HD3 ARG 370 OK 14 99 - 14 - 2.5/2591=2, 8.0/2605=2, ~2593=1, 6.9/2590=1...(6) QB GLU 76 - HD3 ARG 70 OK 13 99 - 13 - 8.0/2605=2, 2.5/2591=2, 6.9/2590=1, ~2593=1...(6) HB2 ARG 103 - HD3 ARG 370 poor 10 95 - 11 - 449/1.8=1, 5.7/1589=1 HB2 ARG 103 - HD3 ARG 70 lone 9 95 - 10 - 449/1.8=1, 5.7/1589=1 HG LEU 93 - HD3 ARG 370 lone 9 93 - 9 - ~3270=1, ~3266=1 HG LEU 93 - HD3 ARG 70 lone 8 93 - 9 - ~3270=1, ~3266=1 HB2 GLU 53 - HD3 ARG 370 lone 6 98 - 6 - HB2 GLU 53 - HD3 ARG 70 lone 6 98 - 6 - HB VAL 104 - HD3 ARG 370 lone 4 89 - 4 - HB VAL 104 - HD3 ARG 70 lone 3 89 - 4 - HB3 GLU 60 - HD3 ARG 370 lone 3 78 - 4 - 3.0/2591=1 QB GLN 82 - HD3 ARG 370 lone 3 90 - 3 - HB3 GLU 60 - HD3 ARG 70 lone 3 78 - 4 - QB GLN 82 - HD3 ARG 70 lone 3 90 - 3 - QB ARG 123 - HD3 ARG 370 lone 2 98 - 2 - QB ARG 123 - HD3 ARG 70 lone 2 98 - 2 - HB3 PRO 98 - HD3 ARG 370 lone 2 99 - 2 - HB3 PRO 98 - HD3 ARG 70 lone 2 99 - 2 - HB3 PRO 126 - HD3 ARG 370 lone 1 100 - 1 - HB3 PRO 126 - HD3 ARG 70 lone 1 100 - 1 - Peak 2570 from c13no.peaks (0.74, 3.23, 43.16 ppm; 4.45 A): 6 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + HD2 ARG 370 OK 50 100 - 50 - 2996/5.4=10, 2574/2.9=7, 2572/2.9=7, 2573/3.1=6...(14) QD1 LEU 84 + HD2 ARG 70 OK 49 100 - 49 - 2996/5.2=10, 2574/3.0=7, 2572/3.0=7, 2567/1.8=6...(13) QD1 LEU 65 + HD2 ARG 370 OK 24 97 - 25 - 2567/1.8=3, 2572/2.9=2, 2574/2.9=2, 2573/3.1=2...(10) ?HB3 LEU 73 + HD2 ARG 370 OK 24 95 - 25 - 2574/2.9=4, 2572/2.9=4, 2567/1.8=4, 2573/3.1=4...(9) ?HB3 LEU 73 + HD2 ARG 70 OK 23 95 - 24 - 2574/3.0=4, 2572/3.0=4, 2567/1.8=4, 2573/3.3=4...(7) QD1 LEU 65 + HD2 ARG 70 OK 23 97 - 23 - 2567/1.8=3, 2572/3.0=2, 2574/3.0=2, 2573/3.3=2...(10) QD1 LEU 87 - HD2 ARG 370 OK 20 100 - 20 - 2574/2.9=3, 2567/1.8=2, 2572/2.9=2, 2573/3.1=2 QD2 LEU 89 - HD2 ARG 370 OK 20 99 - 20 - 2574/2.9=3, 2567/1.8=3, 2572/2.9=2, 2573/3.1=2...(6) QD1 LEU 87 - HD2 ARG 70 OK 20 100 - 20 - 2574/3.0=2, 2572/3.0=2, 2567/1.8=2, 2573/3.3=2 QD2 LEU 89 - HD2 ARG 70 OK 18 99 - 18 - 2574/3.0=3, 2567/1.8=3, 2572/3.0=2, 2573/3.3=2 QD2 LEU 45 - HD2 ARG 370 OK 12 93 - 13 - 2567/1.8=2, 2574/2.9=2, 2572/2.9=1, 2573/3.1=1 QD2 LEU 45 - HD2 ARG 70 OK 11 93 - 12 - 2567/1.8=2, 2574/3.0=1, 2572/3.0=1, 2573/3.3=1 Peak 2571 from c13no.peaks (1.53, 3.23, 43.16 ppm; 3.37 A): 2 out of 16 assignments used, quality = 1.00: HG3 ARG 70 + HD2 ARG 70 OK 100 100 - 100 - 3.0=100 HG3 ARG 70 + HD2 ARG 370 OK 70 100 - 70 - 2588=12, 2566/1.8=9, 1.8/2586=8, 2575/2.9=7...(30) QG ARG 108 - HD2 ARG 370 OK 22 100 - 22 - 3630/1.8=4, 2575/2.9=2, 217/3.1=2, 2.5/2577=1...(6) QG ARG 108 - HD2 ARG 70 OK 21 100 - 21 - 3630/1.8=4, 2575/3.0=2, 217/3.3=2, ~3641=2...(7) HB3 LEU 68 - HD2 ARG 370 OK 12 87 - 14 - 2566/1.8=2, 6.4/2593=1, 217/3.1=1, 2575/2.9=1...(6) HB3 LEU 68 - HD2 ARG 70 OK 10 87 - 12 - 2566/1.8=1, 6.4/2593=1, 217/3.3=1, 3.1/2483=1...(6) HB2 LEU 96 - HD2 ARG 370 lone 8 97 - 9 - HB2 LEU 96 - HD2 ARG 70 lone 8 97 - 8 - HB3 ARG 78 - HD2 ARG 370 lone 5 100 - 5 - QB ALA 117 - HD2 ARG 370 lone 4 97 - 4 - HB3 ARG 78 - HD2 ARG 70 lone 4 100 - 4 - QB ALA 117 - HD2 ARG 70 lone 4 97 - 4 - QB ALA 63 - HD2 ARG 370 lone 3 90 - 4 - QB ALA 63 - HD2 ARG 70 lone 3 90 - 4 - ?HB3 LEU 73 - HD2 ARG 370 lone 0 58 - 0 - ?HB3 LEU 73 - HD2 ARG 70 lone 0 58 - 0 - Peak 2572 from c13no.peaks (0.74, 1.53, 28.98 ppm; 3.90 A): 10 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + HG3 ARG 370 OK 42 89 - 47 - 2996/4.0=12, 2574/1.8=8, 2573/2.5=6, 3026/4.9=5...(11) QD1 LEU 84 + HG3 ARG 70 OK 42 89 - 47 - 2996/3.8=12, 2574/1.8=8, 2573/2.5=6, 3026/5.0=5...(12) ?HB3 LEU 73 + HG3 ARG 370 OK 19 82 - 24 - 2574/1.8=4, 2573/2.5=4, 2570/2.9=3, 2567/2.9=3...(7) ?HB3 LEU 73 + HG3 ARG 70 OK 19 82 - 23 - 2574/1.8=4, 2573/2.5=4, 2570/3.0=3, 2567/3.0=3...(9) QD2 LEU 89 + HG3 ARG 370 OK 15 88 - 17 - 2574/1.8=3, 2573/2.5=2, 2567/2.9=2, 2570/2.9=2 QD1 LEU 65 + HG3 ARG 370 OK 15 85 - 17 - 2574/1.8=2, 2570/2.9=2, 2573/2.5=2, 2567/2.9=2...(6) QD1 LEU 65 + HG3 ARG 70 OK 14 85 - 17 - 2574/1.8=2, 2573/2.5=2, 2570/3.0=2, 2567/3.0=2...(6) QD2 LEU 89 + HG3 ARG 70 OK 14 88 - 16 - 2574/1.8=3, 2573/2.5=2, 2567/3.0=2, 2570/3.0=2 QD1 LEU 87 + HG3 ARG 370 OK 14 89 - 15 - 2574/1.8=3, 2573/2.5=2, 2570/2.9=2, 2567/2.9=1 QD1 LEU 87 + HG3 ARG 70 OK 14 89 - 15 - 2574/1.8=3, 2573/2.5=2, 2570/3.0=2, 2567/3.0=1 QD2 LEU 45 - HG3 ARG 370 poor 9 80 - 11 - 2574/1.8=2, 2573/2.5=1, 2570/2.9=1, 2567/2.9=1 QD2 LEU 45 - HG3 ARG 70 poor 9 80 - 11 - 2574/1.8=2, 2573/2.5=1 Peak 2573 from c13no.peaks (0.74, 1.98, 30.39 ppm; 3.94 A): 6 out of 24 assignments used, quality = 0.91: QD1 LEU 84 + QB ARG 370 OK 52 100 - 52 - 2996/2.5=17, 2574/2.5=7, 3026/4.0=6, 2572/2.5=6...(15) QD1 LEU 84 + QB ARG 70 OK 50 100 - 51 - 2996/2.5=17, 2574/2.5=7, 3026/4.0=6, 2572/2.5=6...(15) ?HB3 LEU 73 + QB ARG 370 OK 24 95 - 25 - 2574/2.5=4, 2572/2.5=4, 990/3.2=3, 2570/3.1=3...(9) ?HB3 LEU 73 + QB ARG 70 OK 23 95 - 24 - 2574/2.5=4, 2572/2.5=4, 990/3.3=3, 2570/3.3=3...(9) QD2 LEU 89 + QB ARG 370 OK 19 99 - 19 - 2574/2.5=3, 2572/2.5=2, 990/3.2=2, 2567/3.1=2...(7) QD1 LEU 65 + QB ARG 370 OK 18 97 - 19 - 2572/2.5=2, 2574/2.5=2, 2570/3.1=2, 990/3.2=2...(8) QD2 LEU 89 - QB ARG 70 OK 18 99 - 18 - 2574/2.5=3, 2572/2.5=2, 990/3.3=2, 2567/3.3=2...(6) QD1 LEU 65 - QB ARG 70 OK 18 97 - 18 - 2572/2.5=2, 2574/2.5=2, 990/3.3=2, 2570/3.3=2...(7) QD1 LEU 87 - QB ARG 370 OK 16 100 - 16 - 2574/2.5=2, 2572/2.5=2, 990/3.2=2, 2570/3.1=2...(6) QD1 LEU 87 - QB ARG 70 OK 16 100 - 16 - 2574/2.5=2, 2572/2.5=2, 990/3.3=2, 2570/3.3=2...(6) QD2 LEU 45 - QB ARG 370 OK 11 93 - 12 - 2574/2.5=1, 2572/2.5=1, 8.3/1819=1, 2567/3.1=1 QD2 LEU 45 - QB ARG 70 OK 10 93 - 11 - 2574/2.5=1, 2572/2.5=1, 8.3/1819=1 QD1 LEU 84 - HB2 GLU 353 lone 1 86 - 1 - QD1 LEU 84 - HB2 GLU 53 lone 1 86 - 1 - QD1 LEU 65 - HB2 GLU 353 lone 1 82 - 1 - QD1 LEU 65 - HB2 GLU 53 lone 1 82 - 1 - QD1 LEU 87 - HB2 GLU 53 lone 1 86 - 1 - QD1 LEU 87 - HB2 GLU 353 lone 1 86 - 1 - QD2 LEU 45 - HB2 GLU 353 lone 1 77 - 1 - QD2 LEU 45 - HB2 GLU 53 lone 1 77 - 1 - QD2 LEU 89 - HB2 GLU 353 lone 1 85 - 1 - QD2 LEU 89 - HB2 GLU 53 lone 1 85 - 1 - ?HB3 LEU 73 - HB2 GLU 53 lone 1 79 - 1 - ?HB3 LEU 73 - HB2 GLU 353 lone 1 79 - 1 - Peak 2574 from c13no.peaks (0.74, 1.75, 28.60 ppm; 3.58 A): 8 out of 12 assignments used, quality = 0.77: QD1 LEU 84 + HG2 ARG 370 OK 30 77 - 40 - 2996/4.0=10, 2572/1.8=6, 2573/2.5=5, 3026/4.9=4...(10) QD1 LEU 84 + HG2 ARG 70 OK 30 77 - 39 - 2996/3.8=10, 2572/1.8=6, 2573/2.5=5, 3026/5.0=4...(10) ?HB3 LEU 73 + HG2 ARG 370 OK 14 70 - 20 - 2572/1.8=4, 2573/2.5=3, 2570/2.9=3, 2567/2.9=3...(6) ?HB3 LEU 73 + HG2 ARG 70 OK 13 70 - 19 - 2572/1.8=4, 2573/2.5=3, 2570/3.0=3, 2567/3.0=2...(6) QD2 LEU 89 + HG2 ARG 370 OK 12 76 - 16 - 2572/1.8=2, 2573/2.5=2, 2567/2.9=1, 2570/2.9=1 QD2 LEU 89 + HG2 ARG 70 OK 11 76 - 15 - 2572/1.8=2, 2573/2.5=2, 2567/3.0=1, 2570/3.0=1 QD1 LEU 87 + HG2 ARG 370 OK 11 77 - 14 - 2572/1.8=2, 2573/2.5=2, 2570/2.9=1, 3117=1 QD1 LEU 87 + HG2 ARG 70 OK 10 77 - 14 - 2572/1.8=2, 2573/2.5=1, 2570/3.0=1, 3117=1 QD1 LEU 65 - HG2 ARG 370 poor 9 73 - 13 - 2572/1.8=2, 2573/2.5=2, 2570/2.9=2, 2567/2.9=2 QD1 LEU 65 - HG2 ARG 70 poor 9 73 - 13 - 2572/1.8=2, 2573/2.5=2, 2570/3.0=2, 2567/3.0=2 QD2 LEU 45 - HG2 ARG 370 lone 6 68 - 9 - 2572/1.8=1, 2573/2.5=1 QD2 LEU 45 - HG2 ARG 70 lone 6 68 - 9 - 2572/1.8=1 Peak 2575 from c13no.peaks (1.52, 1.75, 28.60 ppm; 3.01 A): 4 out of 20 assignments used, quality = 0.91: HG3 ARG 70 + HG2 ARG 70 OK 77 77 - 100 - 1.8=100 HG3 ARG 70 + HG2 ARG 370 OK 50 77 - 65 - 2579=10, 2.5/2581=6, 2588/2.9=6, 2566/2.9=5...(30) QG ARG 108 + HG2 ARG 370 OK 13 77 - 17 - 3630/2.9=2, 1285=2, 2571/2.9=2, 217/2.5=2...(6) QG ARG 108 + HG2 ARG 70 OK 13 77 - 16 - 3630/3.0=2, 1285=2, 217/2.5=2, 2571/3.0=2...(6) HB3 LEU 68 - HG2 ARG 370 poor 8 74 - 11 - 8.1/2581=2, 217/2.5=1, ~2493=1 HB3 LEU 68 - HG2 ARG 70 poor 7 74 - 10 - 8.1/2581=3 HB3 ARG 78 - HG2 ARG 370 lone 3 77 - 4 - HB3 ARG 78 - HG2 ARG 70 lone 3 77 - 4 - QB ALA 117 - HG2 ARG 370 lone 3 78 - 3 - QB ALA 117 - HG2 ARG 70 lone 3 78 - 3 - HB2 LEU 96 - HG2 ARG 370 lone 3 58 - 4 - HB2 LEU 96 - HG2 ARG 70 lone 2 58 - 4 - HB2 ARG 44 - HG2 ARG 370 lone 2 54 - 4 - 3.9/1818=2 HB2 ARG 44 - HG2 ARG 70 lone 2 54 - 4 - 3.9/1818=2 QB ALA 63 - HG2 ARG 370 lone 1 48 - 2 - QB ALA 63 - HG2 ARG 70 lone 1 48 - 2 - HB3 LYS 80 - HG2 ARG 370 lone 1 46 - 2 - HB3 LYS 80 - HG2 ARG 70 lone 1 46 - 2 - ?HB3 LEU 73 - HG2 ARG 370 lone 0 39 - 0 - ?HB3 LEU 73 - HG2 ARG 70 lone 0 39 - 0 - Peak 2576 from c13no.peaks (1.98, 3.23, 43.16 ppm; 3.39 A): 2 out of 26 assignments used, quality = 1.00: QB ARG 70 + HD2 ARG 70 OK 100 100 - 100 - 3.3=100 QB ARG 70 + HD2 ARG 370 OK 77 100 - 77 - 2584=10, 2.5/2588=8, 2.5/214=7, 2569/1.8=7...(44) QG PRO 75 - HD2 ARG 370 OK 33 100 - 33 - 2.2/2592=4, 6.0/2606=3, 2569/1.8=3, ~2594=3...(15) QG PRO 75 - HD2 ARG 70 OK 32 100 - 32 - 2.2/2592=4, 6.0/2606=3, 2569/1.8=3, ~2594=2...(14) HB2 PRO 109 - HD2 ARG 370 OK 20 99 - 20 - 2569/1.8=2, 3.0/2578=2, 2.3/2577=2, 1.8/3688=2...(10) HB2 PRO 109 - HD2 ARG 70 OK 19 99 - 19 - 3.0/2578=2, 2569/1.8=2, 2.3/2577=2, 1.8/3688=2...(7) QB GLU 76 - HD2 ARG 370 OK 10 99 - 11 - 8.0/2606=2, 2.5/2593=2, ~2591=1, 2569/1.8=1...(6) QB GLU 76 - HD2 ARG 70 OK 10 99 - 10 - 8.0/2606=2, 2.5/2593=2, ~2591=1, 2569/1.8=1...(6) HB2 ARG 103 - HD2 ARG 370 poor 9 95 - 10 - 449=1 HB2 ARG 103 - HD2 ARG 70 lone 9 95 - 9 - 449=1 HG LEU 93 - HD2 ARG 370 lone 7 93 - 8 - ~3270=1, ~3266=1 HG LEU 93 - HD2 ARG 70 lone 7 93 - 8 - ~3270=1 HB2 GLU 53 - HD2 ARG 370 lone 6 98 - 6 - HB2 GLU 53 - HD2 ARG 70 lone 5 98 - 5 - HB VAL 104 - HD2 ARG 370 lone 4 89 - 4 - HB VAL 104 - HD2 ARG 70 lone 4 89 - 4 - QB GLN 82 - HD2 ARG 370 lone 3 90 - 4 - QB GLN 82 - HD2 ARG 70 lone 3 90 - 4 - HB3 GLU 60 - HD2 ARG 370 lone 3 78 - 4 - 3.0/2593=1 HB3 PRO 98 - HD2 ARG 370 lone 3 99 - 3 - HB3 PRO 98 - HD2 ARG 70 lone 3 99 - 3 - HB3 GLU 60 - HD2 ARG 70 lone 3 78 - 3 - QB ARG 123 - HD2 ARG 370 lone 3 98 - 3 - QB ARG 123 - HD2 ARG 70 lone 2 98 - 2 - HB3 PRO 126 - HD2 ARG 370 lone 1 100 - 1 - HB3 PRO 126 - HD2 ARG 70 lone 1 100 - 1 - Peak 2577 from c13no.peaks (1.75, 3.23, 43.16 ppm; 3.31 A): 2 out of 28 assignments used, quality = 1.00: HG2 ARG 70 + HD2 ARG 70 OK 100 100 - 100 - 3.0=100 HG2 ARG 70 + HD2 ARG 370 OK 68 100 - 68 - 1.8/2588=9, 2586=9, 2575/2.9=7, 2585/1.8=7...(30) HG3 PRO 109 - HD2 ARG 370 OK 21 100 - 21 - 2568/1.8=2, 2.3/2578=2, 2581/3.1=2, 2.3/2576=2...(12) HG3 PRO 109 - HD2 ARG 70 OK 20 100 - 20 - 2568/1.8=2, 2.3/2578=2, 2.3/2576=1, 2579/3.0=1...(12) QB LEU 84 - HD2 ARG 370 OK 19 97 - 20 - 2.3/2570=3, ~2567=2, ~2574=2, ~2572=2...(8) QB LEU 84 - HD2 ARG 70 OK 18 97 - 19 - 2.3/2570=3, ~2567=2, ~2574=2, ~2572=2...(8) HB2 ARG 108 - HD2 ARG 370 OK 18 87 - 21 - 2.5/2571=2, ~3630=2, ~3641=2, 2568/1.8=2...(9) HB2 ARG 108 - HD2 ARG 70 OK 17 87 - 20 - 2.5/2571=2, ~3641=2, ~3630=2, 2568/1.8=2...(8) HG3 ARG 103 - HD2 ARG 370 lone 9 100 - 9 - 3550=1 HG3 ARG 103 - HD2 ARG 70 lone 8 100 - 8 - HG LEU 89 - HD2 ARG 370 lone 8 93 - 8 - 2.1/2570=1 HG LEU 89 - HD2 ARG 70 lone 7 93 - 8 - 2.1/2570=1 HB2 LEU 86 - HD2 ARG 370 lone 6 85 - 7 - 3.1/3061=1, 2.9/2593=1 HB2 LEU 86 - HD2 ARG 70 lone 6 85 - 7 - 3.1/3061=1 HB2 LEU 45 - HD2 ARG 370 lone 5 97 - 5 - HB2 LEU 45 - HD2 ARG 70 lone 5 97 - 5 - QE MET 83 - HD2 ARG 370 lone 4 63 - 6 - 1645/2.9=1 QE MET 83 - HD2 ARG 70 lone 4 63 - 6 - QD LYS 80 - HD2 ARG 370 lone 3 100 - 3 - HB2 LEU 62 - HD2 ARG 370 lone 3 99 - 3 - HB2 LEU 62 - HD2 ARG 70 lone 2 99 - 2 - HG2 ARG 78 - HD2 ARG 370 lone 2 76 - 3 - QD LYS 80 - HD2 ARG 70 lone 2 100 - 2 - HG3 ARG 123 - HD2 ARG 370 lone 2 99 - 2 - HG2 ARG 78 - HD2 ARG 70 lone 2 76 - 3 - HG3 ARG 123 - HD2 ARG 70 lone 2 99 - 2 - ?HB3 LEU 73 - HD2 ARG 370 lone 0 29 - 0 - ?HB3 LEU 73 - HD2 ARG 70 lone 0 29 - 0 - Peak 2578 from c13no.peaks (3.62, 3.23, 43.16 ppm; 5.07 A): 2 out of 4 assignments used, quality = 1.00: HA ARG 70 + HD2 ARG 70 OK 97 99 - 98 - 5.2=92, 1193/3.0=20, 213/3.0=16, 1188/1.8=12...(18) HA ARG 70 + HD2 ARG 370 OK 89 99 - 89 - 1193/2.9=15, 2589/2.9=14, 215/3.1=13, 214=13...(26) HD3 PRO 109 - HD2 ARG 370 OK 34 76 - 45 - 215/3.1=5, 2565/1.8=5, 2589/2.9=5, 1193/2.9=5...(21) HD3 PRO 109 - HD2 ARG 70 OK 33 76 - 43 - 215/3.3=5, 2565/1.8=5, 2589/3.0=5, 1193/3.0=4...(21) Peak 2579 from c13no.peaks (1.75, 1.53, 28.98 ppm; 3.03 A): 2 out of 28 assignments used, quality = 0.96: HG2 ARG 70 + HG3 ARG 70 OK 90 90 - 100 - 1.8=100 HG2 ARG 70 + HG3 ARG 370 OK 60 90 - 67 - 2575=13, 2581/2.5=6, 3.0/2588=5, 3.0/2566=5...(30) HG3 PRO 109 - HG3 ARG 370 OK 16 90 - 18 - 2.3/2589=2, 2581/2.5=2, 3684/4.0=1, ~1193=1...(8) HG3 PRO 109 - HG3 ARG 70 OK 16 90 - 17 - 2.3/2589=2, 2581/2.5=2, 3684/3.8=1, ~1193=1...(8) QB LEU 84 - HG3 ARG 370 OK 16 85 - 18 - 2.3/2572=4, ~2574=3, ~2573=2, 2581/2.5=2...(8) QB LEU 84 - HG3 ARG 70 OK 15 85 - 18 - 2.3/2572=4, ~2574=3, ~2573=2, 2581/2.5=2...(8) HB2 ARG 108 - HG3 ARG 370 OK 12 73 - 17 - 4.8/2589=1, 2577/2.9=1, 2581/2.5=1, 2568/2.9=1 HB2 ARG 108 - HG3 ARG 70 OK 12 73 - 16 - 4.8/2589=1, 2577/3.0=1, 2568/3.0=1, 2581/2.5=1 HG LEU 89 - HG3 ARG 370 lone 6 80 - 8 - 2.1/2572=1, ~2574=1 HG LEU 89 - HG3 ARG 70 lone 6 80 - 8 - 2.1/2572=1, ~2574=1 HG3 ARG 103 - HG3 ARG 370 lone 6 90 - 6 - HG3 ARG 103 - HG3 ARG 70 lone 5 90 - 6 - HB2 LEU 45 - HG3 ARG 370 lone 4 85 - 5 - HB2 LEU 45 - HG3 ARG 70 lone 4 85 - 5 - QE MET 83 - HG3 ARG 370 lone 4 51 - 7 - 1645=2 QE MET 83 - HG3 ARG 70 lone 4 51 - 7 - 1645=2 HB2 LEU 86 - HG3 ARG 370 lone 3 71 - 5 - HB2 LEU 86 - HG3 ARG 70 lone 3 71 - 5 - HG2 ARG 78 - HG3 ARG 370 lone 3 63 - 5 - HG2 ARG 78 - HG3 ARG 70 lone 3 63 - 5 - QD LYS 80 - HG3 ARG 370 lone 3 89 - 3 - QD LYS 80 - HG3 ARG 70 lone 3 89 - 3 - HB2 LEU 62 - HG3 ARG 370 lone 2 88 - 2 - HB2 LEU 62 - HG3 ARG 70 lone 2 88 - 2 - HG3 ARG 123 - HG3 ARG 370 lone 1 88 - 2 - HG3 ARG 123 - HG3 ARG 70 lone 1 88 - 2 - ?HB3 LEU 73 - HG3 ARG 370 lone 0 23 - 0 - ?HB3 LEU 73 - HG3 ARG 70 lone 0 23 - 0 - Peak 2580 from c13no.peaks (1.99, 1.53, 28.98 ppm; 3.46 A): 2 out of 28 assignments used, quality = 0.96: QB ARG 70 + HG3 ARG 70 OK 87 87 - 100 - 2.5=100 QB ARG 70 + HG3 ARG 370 OK 72 87 - 83 - 217=11, 2.5/2575=9, 2581/1.8=9, 2.5/2589=8...(44) QG PRO 75 - HG3 ARG 370 OK 33 90 - 37 - 2.2/2594=5, 2.2/2678=5, 6.0/2604=4, 3.5/2676=3...(16) QG PRO 75 - HG3 ARG 70 OK 33 90 - 36 - 2.2/2594=5, 2.2/2678=5, 6.0/2604=4, 3.5/2676=3...(16) HB2 PRO 109 - HG3 ARG 370 OK 20 89 - 22 - 3.0/2589=2, 2.3/2579=2, ~1193=2, 2569/2.9=1...(10) HB2 PRO 109 - HG3 ARG 70 OK 19 89 - 21 - 3.0/2589=2, 2.3/2579=2, ~1193=1, 2569/3.0=1...(10) QB GLU 76 - HG3 ARG 370 OK 15 89 - 17 - 8.0/2604=2, 3.4/1009=2, 2.5/2596=2, 5.3/2676=2...(7) QB GLU 76 - HG3 ARG 70 OK 15 89 - 17 - 8.0/2604=2, 3.4/1009=2, 2.5/2596=2, 5.3/2676=2...(7) HG LEU 93 - HG3 ARG 370 poor 9 85 - 11 - ~3270=2, ~3266=2, 212/4.0=1 HG LEU 93 - HG3 ARG 70 poor 9 85 - 11 - ~3270=2, ~3266=2, 212/3.8=1 HB2 ARG 103 - HG3 ARG 370 lone 8 86 - 10 - 449/2.9=1 HB2 ARG 103 - HG3 ARG 70 lone 8 86 - 9 - HB2 GLU 53 - HG3 ARG 370 lone 5 81 - 6 - QB GLN 82 - HG3 ARG 370 lone 5 83 - 6 - 3.9/1077=1 HB2 GLU 53 - HG3 ARG 70 lone 5 81 - 6 - QB GLN 82 - HG3 ARG 70 lone 5 83 - 6 - 3.9/1077=1 HB3 GLU 60 - HG3 ARG 370 lone 3 73 - 5 - HB3 GLU 60 - HG3 ARG 70 lone 3 73 - 4 - HB VAL 104 - HG3 ARG 370 lone 3 67 - 4 - HB VAL 104 - HG3 ARG 70 lone 3 67 - 4 - QB ARG 123 - HG3 ARG 370 lone 2 81 - 3 - QB ARG 123 - HG3 ARG 70 lone 2 81 - 3 - HB3 PRO 98 - HG3 ARG 370 lone 2 90 - 2 - HB3 PRO 98 - HG3 ARG 70 lone 2 90 - 2 - HB3 PRO 126 - HG3 ARG 370 lone 1 89 - 1 - HB3 PRO 126 - HG3 ARG 70 lone 1 89 - 1 - HB2 GLU 81 - HG3 ARG 370 lone 1 53 - 1 - HB2 GLU 81 - HG3 ARG 70 lone 1 53 - 1 - Peak 2581 from c13no.peaks (1.75, 1.98, 30.39 ppm; 2.46 A): 2 out of 56 assignments used, quality = 0.97: HG2 ARG 70 + QB ARG 70 OK 93 100 - 93 - 2.5=92, 1193/2.5=6, 2607/3.3=3, ~213=3...(10) HG2 ARG 70 + QB ARG 370 OK 50 100 - 51 - 2575/2.5=5, 1193/2.5=4, 1.8/217=4, 2586/3.1=3...(29) HG3 PRO 109 - QB ARG 370 OK 14 100 - 14 - 2.3/215=2, 3684/2.5=1 QB LEU 84 - QB ARG 370 OK 13 97 - 14 - ~2996=3, 2.3/2573=2, ~2574=1, ~2572=1 HG3 PRO 109 - QB ARG 70 OK 13 100 - 13 - 2.3/215=2, 3684/2.5=1 QB LEU 84 - QB ARG 70 OK 13 97 - 13 - ~2996=3, 2.3/2573=2, ~2574=1, ~2572=1 HB2 ARG 108 - QB ARG 370 poor 9 87 - 10 - 2.5/217=1 HB2 ARG 108 - QB ARG 70 lone 8 87 - 9 - HG3 ARG 103 - QB ARG 370 lone 5 100 - 5 - HG3 ARG 103 - QB ARG 70 lone 5 100 - 5 - HG LEU 89 - QB ARG 370 lone 5 93 - 5 - HG LEU 89 - QB ARG 70 lone 4 93 - 5 - HB2 LEU 45 - QB ARG 370 lone 3 97 - 3 - HB2 LEU 45 - QB ARG 70 lone 3 97 - 3 - HB2 LEU 86 - QB ARG 370 lone 2 85 - 3 - HB2 LEU 86 - QB ARG 70 lone 2 85 - 3 - HG2 ARG 70 - HB2 GLU 353 lone 2 87 - 2 - HG2 ARG 70 - HB2 GLU 53 lone 2 87 - 2 - QE MET 83 - QB ARG 70 lone 2 63 - 3 - QE MET 83 - QB ARG 370 lone 2 63 - 3 - HB2 LEU 62 - QB ARG 370 lone 2 99 - 2 - HB2 LEU 62 - QB ARG 70 lone 2 99 - 2 - HG2 ARG 78 - HB2 GLU 353 lone 2 60 - 3 - QD LYS 80 - QB ARG 370 lone 1 100 - 1 - QD LYS 80 - QB ARG 70 lone 1 100 - 1 - HG3 ARG 123 - QB ARG 370 lone 1 99 - 1 - HG2 ARG 78 - HB2 GLU 53 lone 1 60 - 2 - HG2 ARG 78 - QB ARG 370 lone 1 76 - 2 - HG3 ARG 123 - QB ARG 70 lone 1 99 - 1 - HG2 ARG 78 - QB ARG 70 lone 1 76 - 2 - HB2 LEU 62 - HB2 GLU 53 lone 1 85 - 1 - HB2 LEU 62 - HB2 GLU 353 lone 1 85 - 1 - HB2 LEU 86 - HB2 GLU 53 lone 1 68 - 1 - HB2 LEU 86 - HB2 GLU 353 lone 0 68 - 1 - HG3 PRO 109 - HB2 GLU 353 lone 0 87 - 0 - HG3 PRO 109 - HB2 GLU 53 lone 0 87 - 0 - QB LEU 84 - HB2 GLU 353 lone 0 82 - 0 - QB LEU 84 - HB2 GLU 53 lone 0 82 - 0 - HG3 ARG 123 - HB2 GLU 353 lone 0 85 - 0 - HG3 ARG 123 - HB2 GLU 53 lone 0 85 - 0 - HB2 ARG 108 - HB2 GLU 353 lone 0 70 - 0 - HB2 ARG 108 - HB2 GLU 53 lone 0 70 - 0 - HG3 ARG 103 - HB2 GLU 53 lone 0 87 - 0 - QD LYS 80 - HB2 GLU 353 lone 0 86 - 0 - HG3 ARG 103 - HB2 GLU 353 lone 0 87 - 0 - QD LYS 80 - HB2 GLU 53 lone 0 86 - 0 - HB2 LEU 45 - HB2 GLU 353 lone 0 82 - 0 - HB2 LEU 45 - HB2 GLU 53 lone 0 82 - 0 - HG LEU 89 - HB2 GLU 353 lone 0 77 - 0 - HG LEU 89 - HB2 GLU 53 lone 0 77 - 0 - QE MET 83 - HB2 GLU 353 lone 0 48 - 0 - QE MET 83 - HB2 GLU 53 lone 0 48 - 0 - ?HB3 LEU 73 - QB ARG 370 lone 0 29 - 0 - ?HB3 LEU 73 - QB ARG 70 lone 0 29 - 0 - ?HB3 LEU 73 - HB2 GLU 53 lone 0 22 - 0 - ?HB3 LEU 73 - HB2 GLU 353 lone 0 22 - 0 - Peak 2582 from c13no.peaks (1.30, 1.98, 30.39 ppm; 4.17 A): 2 out of 16 assignments used, quality = 0.77: QG2 THR 56 + HB2 GLU 53 OK 52 77 - 68 - 2081/1.8=14, 2078/2.5=13, ~2101=8, 4.0/815=5...(24) QG2 THR 56 + HB2 GLU 353 OK 51 77 - 67 - 2081/1.8=14, 2078/2.5=14, ~2101=8, 4.0/815=5...(23) QG2 THR 56 - QB ARG 370 lone 7 93 - 8 - 1771/6.3=2 QG2 THR 56 - QB ARG 70 lone 7 93 - 8 - 1771/6.2=2 ?HB3 LEU 73 - HB2 GLU 53 lone 6 71 - 9 - 2081/1.8=2, 2078/2.5=2 ?HB3 LEU 73 - HB2 GLU 353 lone 6 71 - 8 - 2078/2.5=2, 2081/1.8=2 HB3 LEU 62 - HB2 GLU 53 lone 4 72 - 6 - 2081/1.8=1, 2078/2.5=1 HB3 LEU 62 - HB2 GLU 353 lone 4 72 - 6 - 2081/1.8=1, 2078/2.5=1 HG3 GLN 91 - HB2 GLU 353 lone 3 70 - 5 - 2078/2.5=2, 2081/1.8=1 HB3 LEU 62 - QB ARG 70 lone 3 89 - 4 - HG3 GLN 91 - HB2 GLU 53 lone 3 70 - 4 - 2078/2.5=1, 2081/1.8=1 HB3 LEU 62 - QB ARG 370 lone 3 89 - 3 - HG3 GLN 91 - QB ARG 370 lone 2 87 - 2 - HG3 GLN 91 - QB ARG 70 lone 2 87 - 2 - ?HB3 LEU 73 - QB ARG 70 lone 1 88 - 1 - ?HB3 LEU 73 - QB ARG 370 lone 1 88 - 1 - Peak 2583 from c13no.peaks (3.17, 1.98, 30.39 ppm; 3.77 A): 4 out of 20 assignments used, quality = 1.00: HD3 ARG 70 + QB ARG 70 OK 100 100 - 100 - 3.3=100 HD3 ARG 70 + QB ARG 370 OK 84 100 - 84 - 2569=10, 1.8/2584=9, 2566/2.5=9, 1188/2.5=7...(43) HD3 PRO 75 + QB ARG 370 OK 49 97 - 51 - 2688/2.5=9, ~2687=5, 2678/2.5=5, 1010=4...(20) HD3 PRO 75 + QB ARG 70 OK 49 97 - 50 - 2688/2.5=8, ~2687=5, 2678/2.5=5, 1010=4...(20) HD2 ARG 44 - QB ARG 370 OK 22 92 - 25 - 1819=6, 1818/2.5=3, 1805/2.5=3, ~2598=3...(9) HD2 ARG 44 - QB ARG 70 OK 21 92 - 24 - 1819=6, 1818/2.5=3, 1805/2.5=3, ~2598=3...(8) HD3 ARG 108 - QB ARG 370 OK 20 76 - 26 - 2.5/217=2, 1188/2.5=2, 273/4.0=2, ~3630=2...(16) HD3 ARG 108 - QB ARG 70 OK 19 76 - 25 - 2.5/217=2, 1188/2.5=2, 273/4.0=2, ~213=1...(13) QD ARG 74 - QB ARG 70 poor 7 65 - 11 - 5.2/2098=3, ~2655=2, 2587/2.5=1 QD ARG 74 - QB ARG 370 poor 7 65 - 11 - 5.2/2098=3, ~2655=2, 2587/2.5=1 HD3 ARG 70 - HB2 GLU 353 lone 6 86 - 7 - HD3 ARG 70 - HB2 GLU 53 lone 6 86 - 7 - HD3 PRO 75 - HB2 GLU 53 lone 2 82 - 2 - HD3 PRO 75 - HB2 GLU 353 lone 2 82 - 2 - HD2 ARG 44 - HB2 GLU 353 lone 2 75 - 2 - HD2 ARG 44 - HB2 GLU 53 lone 1 75 - 2 - QD ARG 74 - HB2 GLU 53 lone 1 51 - 1 - QD ARG 74 - HB2 GLU 353 lone 1 51 - 1 - HD3 ARG 108 - HB2 GLU 353 lone 1 60 - 1 - HD3 ARG 108 - HB2 GLU 53 lone 1 60 - 1 - Peak 2584 from c13no.peaks (3.23, 1.98, 30.39 ppm; 3.58 A): 2 out of 28 assignments used, quality = 1.00: HD2 ARG 70 + QB ARG 70 OK 100 100 - 100 - 3.3=100 HD2 ARG 70 + QB ARG 370 OK 81 100 - 81 - 2576=10, 2588/2.5=9, 214/2.5=8, 2586/2.5=8...(43) HA LEU 73 - QB ARG 370 OK 39 100 - 39 - 214/2.5=5, 3.6/2098=4, ~1904=4, 2588/2.5=4...(15) HA LEU 73 - QB ARG 70 OK 38 100 - 38 - 214/2.5=5, 3.6/2098=4, ~1904=4, 2588/2.5=4...(13) QD ARG 103 - QB ARG 370 OK 12 93 - 12 - 214/2.5=1, 2586/2.5=1 QD ARG 103 - QB ARG 70 OK 11 93 - 12 - 214/2.5=1 HD3 PRO 97 - HB2 GLU 53 poor 10 85 - 11 - 3421/6.6=4, 3382/6.1=3, 3420/8.4=2 HD3 PRO 97 - HB2 GLU 353 lone 8 85 - 9 - 3421/7.2=3, 3382/6.3=3 HD3 PRO 97 - QB ARG 370 lone 6 99 - 6 - HD2 ARG 70 - HB2 GLU 353 lone 6 87 - 6 - 2593/3.0=1 HD2 ARG 70 - HB2 GLU 53 lone 5 87 - 6 - 2593/3.0=1 HD3 PRO 97 - QB ARG 70 lone 5 99 - 5 - HA LEU 73 - HB2 GLU 53 lone 5 86 - 6 - HA LEU 73 - HB2 GLU 353 lone 5 86 - 5 - HB2 PHE 50 - HB2 GLU 353 lone 3 46 - 7 - ~2089=3, ~276=1, 4.6/2096=1 HB2 PHE 50 - HB2 GLU 53 lone 3 46 - 6 - ~2089=3, ~276=1 QD ARG 46 - QB ARG 370 lone 2 73 - 3 - QD ARG 46 - QB ARG 70 lone 2 73 - 3 - HB2 PHE 50 - QB ARG 370 lone 2 60 - 3 - 2013/7.7=1 HB2 PHE 50 - QB ARG 70 lone 1 60 - 2 - QD ARG 124 - QB ARG 370 lone 1 98 - 1 - QD ARG 124 - QB ARG 70 lone 1 98 - 1 - QD ARG 103 - HB2 GLU 53 lone 1 77 - 1 - QD ARG 103 - HB2 GLU 353 lone 1 77 - 1 - QD ARG 124 - HB2 GLU 53 lone 0 83 - 1 - QD ARG 124 - HB2 GLU 353 lone 0 83 - 1 - QD ARG 46 - HB2 GLU 53 lone 0 58 - 1 - QD ARG 46 - HB2 GLU 353 lone 0 58 - 1 - Peak 2585 from c13no.peaks (3.17, 1.75, 28.60 ppm; 3.67 A): 4 out of 10 assignments used, quality = 0.94: HD3 ARG 70 + HG2 ARG 70 OK 74 74 - 100 - 3.0=100 HD3 ARG 70 + HG2 ARG 370 OK 55 74 - 75 - 2566/1.8=10, 1.8/2586=9, 2568=9, 3.0/2575=9...(31) HD3 PRO 75 + HG2 ARG 370 OK 32 76 - 42 - 2688/4.0=6, 4.8/2608=6, 2678/1.8=6, ~2594=4...(16) HD3 PRO 75 + HG2 ARG 70 OK 31 76 - 41 - 2688/3.8=6, 4.8/2608=6, 2678/1.8=6, ~2594=4...(15) HD2 ARG 44 - HG2 ARG 370 OK 18 73 - 24 - 1819/2.5=5, 1818=4, 1805/1.8=3, ~2598=3...(7) HD2 ARG 44 - HG2 ARG 70 OK 17 73 - 24 - 1819/2.5=5, 1818=4, 1805/1.8=3, ~2598=3...(7) HD3 ARG 108 - HG2 ARG 370 poor 8 42 - 19 - 2.5/2575=3, ~3630=2, 2583/2.5=1, 2587/1.8=1...(10) HD3 ARG 108 - HG2 ARG 70 poor 8 42 - 18 - 2.5/2575=2, ~3630=1, 2583/2.5=1, 1188/3.8=1...(10) QD ARG 74 - HG2 ARG 370 lone 5 54 - 9 - 5.2/2608=5, 2587/1.8=1 QD ARG 74 - HG2 ARG 70 lone 5 54 - 9 - 5.2/2608=5, 2587/1.8=1 Peak 2586 from c13no.peaks (3.23, 1.75, 28.60 ppm; 3.81 A): 4 out of 14 assignments used, quality = 0.94: HD2 ARG 70 + HG2 ARG 70 OK 75 75 - 100 - 3.0=100 HD2 ARG 70 + HG2 ARG 370 OK 58 75 - 77 - 2588/1.8=11, 2577=9, 3.0/2575=9, 1.8/2585=9...(32) HA LEU 73 + HG2 ARG 370 OK 27 78 - 35 - 3.6/2608=8, 2588/1.8=5, 214/4.0=4, 2584/2.5=4...(13) HA LEU 73 + HG2 ARG 70 OK 27 78 - 34 - 3.6/2608=8, 2588/1.8=5, 214/3.8=4, 2584/2.5=4...(13) QD ARG 103 - HG2 ARG 370 poor 8 74 - 10 - 2588/1.8=1, 2584/2.5=1 QD ARG 103 - HG2 ARG 70 lone 7 74 - 10 - 2588/1.8=1, 2584/2.5=1 HD3 PRO 97 - HG2 ARG 370 lone 4 78 - 5 - HD3 PRO 97 - HG2 ARG 70 lone 4 78 - 5 - QD ARG 46 - HG2 ARG 370 lone 2 59 - 3 - QD ARG 46 - HG2 ARG 70 lone 2 59 - 3 - QD ARG 124 - HG2 ARG 370 lone 1 68 - 1 - QD ARG 124 - HG2 ARG 70 lone 1 68 - 1 - HB2 PHE 50 - HG2 ARG 70 lone 1 50 - 1 - HB2 PHE 50 - HG2 ARG 370 lone 1 50 - 1 - Peak 2587 from c13no.peaks (3.17, 1.53, 28.98 ppm; 3.57 A): 3 out of 10 assignments used, quality = 0.97: HD3 ARG 70 + HG3 ARG 70 OK 86 86 - 100 - 3.0=100 HD3 ARG 70 + HG3 ARG 370 OK 63 86 - 73 - 2566=12, 1.8/2588=10, 3.0/2575=8, 2585/1.8=8...(30) HD3 PRO 75 + HG3 ARG 370 OK 40 89 - 45 - 2678=6, 2688/4.0=6, 1.8/2594=6, 4.8/2604=5...(17) HD3 PRO 75 - HG3 ARG 70 OK 40 89 - 45 - 2688/3.8=6, 2678=6, 1.8/2594=5, 4.8/2604=5...(17) HD2 ARG 44 - HG3 ARG 370 OK 20 85 - 24 - 1819/2.5=5, 1805=4, 1818/1.8=3, ~2598=3...(7) HD2 ARG 44 - HG3 ARG 70 OK 20 85 - 23 - 1819/2.5=5, 1805=4, 1818/1.8=3, ~2598=2...(7) HD3 ARG 108 - HG3 ARG 370 OK 11 51 - 21 - ~3644=2, ~3630=1, ~2575=1, 2583/2.5=1...(12) HD3 ARG 108 - HG3 ARG 70 OK 10 51 - 20 - ~3644=2, ~2575=1, 2583/2.5=1, ~3630=1...(10) QD ARG 74 - HG3 ARG 370 poor 9 65 - 14 - 5.2/2604=5, 6.2/2594=2, 6.2/2678=2 QD ARG 74 - HG3 ARG 70 poor 9 65 - 14 - 5.2/2604=5, 6.2/2594=2, 6.2/2678=2 Peak 2588 from c13no.peaks (3.23, 1.53, 28.98 ppm; 3.46 A): 2 out of 14 assignments used, quality = 0.96: HD2 ARG 70 + HG3 ARG 70 OK 90 90 - 100 - 3.0=100 HD2 ARG 70 + HG3 ARG 370 OK 64 90 - 72 - 2571=13, 1.8/2566=9, 2586/1.8=8, 3.0/2575=8...(29) HA LEU 73 - HG3 ARG 370 OK 28 89 - 31 - 3.6/2604=7, 2586/1.8=4, 2584/2.5=3, 214/4.0=3...(11) HA LEU 73 - HG3 ARG 70 OK 28 89 - 31 - 3.6/2604=7, 2586/1.8=4, 214/3.8=3, 2584/2.5=3...(11) QD ARG 103 - HG3 ARG 370 lone 7 80 - 9 - 2586/1.8=1 QD ARG 103 - HG3 ARG 70 lone 7 80 - 8 - 2586/1.8=1 HD3 PRO 97 - HG3 ARG 370 lone 5 88 - 5 - HD3 PRO 97 - HG3 ARG 70 lone 5 88 - 5 - QD ARG 46 - HG3 ARG 370 lone 1 60 - 2 - QD ARG 46 - HG3 ARG 70 lone 1 60 - 2 - QD ARG 124 - HG3 ARG 370 lone 1 86 - 1 - QD ARG 124 - HG3 ARG 70 lone 1 86 - 1 - HB2 PHE 50 - HG3 ARG 70 lone 1 49 - 1 - HB2 PHE 50 - HG3 ARG 370 lone 1 49 - 1 - Peak 2589 from c13no.peaks (3.62, 1.53, 28.98 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.97: HA ARG 70 + HG3 ARG 70 OK 90 90 - 100 - 3.8=100 HA ARG 70 + HG3 ARG 370 OK 73 90 - 81 - 1193/1.8=15, 213=13, 215/2.5=12, 214/2.9=9...(26) HD3 PRO 109 - HG3 ARG 370 OK 25 73 - 34 - 215/2.5=5, 1193/1.8=5, 2578/2.9=3, 2565/2.9=3...(13) HD3 PRO 109 - HG3 ARG 70 OK 24 73 - 33 - 215/2.5=5, 1193/1.8=4, 2578/3.0=3, 2565/3.0=3...(13) Peak 2590 from c13no.peaks (4.00, 3.16, 43.16 ppm; 4.92 A): 4 out of 24 assignments used, quality = 0.96: HD2 PRO 75 + HD3 ARG 370 OK 61 100 - 61 - 4.8/2605=11, 2592/1.8=9, 2594/2.9=8, 2687/5.4=7...(21) HD2 PRO 75 + HD3 ARG 70 OK 60 100 - 60 - 4.8/2605=11, 2592/1.8=9, 2594/3.0=8, 2687/5.2=7...(21) HA GLN 71 + HD3 ARG 70 OK 54 89 - 61 - 7.7=26, 3.0/273=10, 2592/1.8=7, 5.4/1188=6...(12) HA GLN 71 + HD3 ARG 370 OK 47 89 - 54 - 3.0/273=9, 5.4/2565=7, 2592/1.8=6, 2630/6.4=6...(15) HA ILE 100 - HD3 ARG 370 OK 12 92 - 13 - 2592/1.8=2, 3.0/2602=2, ~2601=1, 2594/2.9=1 HA ILE 100 - HD3 ARG 70 OK 11 92 - 12 - 2592/1.8=2, 3.0/2602=1, ~2601=1, 2594/3.0=1 QA GLY 121 - HD3 ARG 370 lone 8 85 - 10 - ~1320=2, 2.5/2597=1, 2592/1.8=1, ~2603=1 QA GLY 121 - HD3 ARG 70 lone 8 85 - 9 - ~1320=2, 2.5/2597=1, 2592/1.8=1, ~2603=1 HA ARG 46 - HD3 ARG 370 lone 7 92 - 7 - 7.8/2602=1 HA ARG 46 - HD3 ARG 70 lone 6 92 - 7 - HA PHE 92 - HD3 ARG 370 lone 5 100 - 5 - HA PHE 92 - HD3 ARG 70 lone 5 100 - 5 - HA GLN 105 - HD3 ARG 370 lone 5 78 - 6 - 6.5/2597=1 HA GLN 105 - HD3 ARG 70 lone 4 78 - 5 - 6.5/2597=1 HA PRO 112 - HD3 ARG 370 lone 4 90 - 4 - HB3 SER 79 - HD3 ARG 370 lone 4 100 - 4 - HA PRO 112 - HD3 ARG 70 lone 4 90 - 4 - HB3 SER 79 - HD3 ARG 70 lone 4 100 - 4 - HA GLN 91 - HD3 ARG 370 lone 3 68 - 4 - 6.3/1142=2 HA GLN 91 - HD3 ARG 70 lone 3 68 - 4 - 6.3/1142=2 HB3 SER 111 - HD3 ARG 370 lone 3 100 - 3 - HB3 SER 111 - HD3 ARG 70 lone 3 100 - 3 - QA GLY 127 - HD3 ARG 370 lone 1 63 - 1 - QA GLY 127 - HD3 ARG 70 lone 1 63 - 1 - Peak 2591 from c13no.peaks (4.21, 3.16, 43.16 ppm; 4.60 A): 4 out of 18 assignments used, quality = 0.66: HA GLU 67 + HD3 ARG 370 OK 31 100 - 31 - 2593/1.8=8, 3.0/2602=5, 2596/2.9=5, 2481/6.4=4...(8) HA GLU 67 + HD3 ARG 70 OK 28 100 - 29 - 2593/1.8=7, 2596/3.0=5, 3.0/2602=5, 2481/6.6=4...(8) HA GLU 76 + HD3 ARG 370 OK 18 83 - 21 - 2593/1.8=3, 2596/2.9=3, 7.2/2590=2, ~1009=2...(9) HA GLU 76 + HD3 ARG 70 OK 17 83 - 21 - 2593/1.8=3, 2596/3.0=3, 7.2/2590=2, ~1009=2...(8) HA GLU 60 - HD3 ARG 370 poor 10 97 - 10 - 2593/1.8=2, 2596/2.9=2, 2481/6.4=1 HA LEU 86 - HD3 ARG 370 poor 9 76 - 13 - 2593/1.8=2, 8.3/2567=1, 2596/2.9=1 HA LEU 86 - HD3 ARG 70 poor 9 76 - 12 - 2593/1.8=2, 8.3/2567=1, 2596/3.0=1 HA GLU 60 - HD3 ARG 70 lone 9 97 - 9 - 2593/1.8=2, 2596/3.0=2, 2481/6.6=1 HA GLU 53 - HD3 ARG 370 lone 8 83 - 10 - 2593/1.8=2, 2596/2.9=1, 94/3.1=1 HA GLU 53 - HD3 ARG 70 lone 8 83 - 9 - 2593/1.8=2, 2596/3.0=1 HA LEU 118 - HD3 ARG 370 lone 5 81 - 6 - 196/6.3=2, 2593/1.8=1 HA2 GLY 39 - HD3 ARG 370 lone 5 100 - 5 - 2593/1.8=1 HA LEU 118 - HD3 ARG 70 lone 5 81 - 6 - 196/6.4=2 HA2 GLY 39 - HD3 ARG 70 lone 4 100 - 4 - 2593/1.8=1 HA ALA 117 - HD3 ARG 370 lone 4 63 - 6 - 2593/1.8=1 HA ALA 117 - HD3 ARG 70 lone 4 63 - 6 - 2593/1.8=1 HA3 GLY 57 - HD3 ARG 370 lone 3 100 - 3 - HA3 GLY 57 - HD3 ARG 70 lone 2 100 - 2 - Peak 2592 from c13no.peaks (4.00, 3.23, 43.16 ppm; 4.59 A): 4 out of 20 assignments used, quality = 0.94: HD2 PRO 75 + HD2 ARG 370 OK 56 100 - 57 - 4.8/2606=9, 2594/2.9=8, 2590/1.8=7, 2687/5.4=6...(21) HD2 PRO 75 + HD2 ARG 70 OK 56 100 - 56 - 4.8/2606=8, 2594/3.0=8, 2590/1.8=7, 2687/5.2=6...(21) HA GLN 71 + HD2 ARG 70 OK 45 81 - 56 - 7.7=21, 5.4/2578=7, ~273=6, 2590/1.8=6...(13) HA GLN 71 + HD2 ARG 370 OK 41 81 - 51 - 5.4/2578=6, 5.0/2584=6, ~273=6, 2590/1.8=5...(17) HA ILE 100 - HD2 ARG 370 OK 13 97 - 13 - 3.0/2601=2, 2590/1.8=1, 2594/2.9=1 HA ILE 100 - HD2 ARG 70 OK 12 97 - 12 - 3.0/2601=2, 2590/1.8=1, 2594/3.0=1 QA GLY 121 - HD2 ARG 370 lone 7 76 - 9 - ~1320=1, 2.5/2599=1 QA GLY 121 - HD2 ARG 70 lone 7 76 - 9 - ~1320=1, 2.5/2599=1 HA ARG 46 - HD2 ARG 370 lone 6 85 - 7 - HA ARG 46 - HD2 ARG 70 lone 5 85 - 6 - HA PHE 92 - HD2 ARG 370 lone 5 99 - 5 - HA PHE 92 - HD2 ARG 70 lone 5 99 - 5 - HA GLN 105 - HD2 ARG 370 lone 4 68 - 6 - 7.0/530=1, 6.5/2599=1 HA GLN 105 - HD2 ARG 70 lone 4 68 - 5 - 7.0/530=1 HA PRO 112 - HD2 ARG 370 lone 3 83 - 4 - HA PRO 112 - HD2 ARG 70 lone 3 83 - 4 - HB3 SER 79 - HD2 ARG 370 lone 3 100 - 3 - HB3 SER 79 - HD2 ARG 70 lone 3 100 - 3 - HB3 SER 111 - HD2 ARG 370 lone 2 99 - 2 - HB3 SER 111 - HD2 ARG 70 lone 2 99 - 2 - Peak 2593 from c13no.peaks (4.22, 3.23, 43.16 ppm; 4.31 A): 4 out of 18 assignments used, quality = 0.58: HA GLU 67 + HD2 ARG 370 OK 28 100 - 28 - 2591/1.8=6, 3.0/2601=5, 2596/2.9=4, 2481/6.4=4...(8) HA GLU 67 + HD2 ARG 70 OK 25 100 - 25 - 2591/1.8=6, 3.0/2601=4, 2596/3.0=4, 2481/6.6=3...(8) HA GLU 76 + HD2 ARG 370 OK 12 73 - 17 - 2591/1.8=3, 2596/2.9=3, 7.2/2592=2, ~1009=2...(6) HA GLU 76 + HD2 ARG 70 OK 12 73 - 16 - 2591/1.8=3, 2596/3.0=2, 7.2/2592=2, ~1009=2...(6) HA GLU 60 - HD2 ARG 370 lone 9 99 - 9 - 2591/1.8=2, 2596/2.9=2 HA LEU 86 - HD2 ARG 370 poor 9 65 - 13 - 2591/1.8=2, 3.6/3061=2, 8.3/2570=1, 2596/2.9=1 HA LEU 86 - HD2 ARG 70 poor 8 65 - 13 - 2591/1.8=2, 3.6/3061=2, 8.3/2570=1, 2596/3.0=1 HA GLU 53 - HD2 ARG 370 lone 8 90 - 8 - 2591/1.8=2, 2596/2.9=1, 94/3.1=1 HA GLU 60 - HD2 ARG 70 lone 8 99 - 8 - 2591/1.8=2, 2596/3.0=1 HA GLU 53 - HD2 ARG 70 lone 7 90 - 8 - 2591/1.8=2, 2596/3.0=1 HA2 GLY 39 - HD2 ARG 370 lone 4 99 - 4 - HA LEU 118 - HD2 ARG 370 lone 4 71 - 5 - 196/6.3=1, 2591/1.8=1 HA ALA 117 - HD2 ARG 370 lone 4 73 - 5 - HA ALA 117 - HD2 ARG 70 lone 4 73 - 5 - HA2 GLY 39 - HD2 ARG 70 lone 4 99 - 4 - HA LEU 118 - HD2 ARG 70 lone 4 71 - 5 - 196/6.4=1 HA3 GLY 57 - HD2 ARG 370 lone 2 98 - 2 - HA3 GLY 57 - HD2 ARG 70 lone 2 98 - 2 - Peak 2594 from c13no.peaks (4.00, 1.53, 28.98 ppm; 4.55 A): 4 out of 18 assignments used, quality = 0.91: HD2 PRO 75 + HG3 ARG 370 OK 57 89 - 64 - 2682=10, 4.8/2604=9, 1.8/2678=9, 2687/4.0=8...(23) HD2 PRO 75 + HG3 ARG 70 OK 56 89 - 63 - 2682=10, 4.8/2604=9, 2687/3.8=9, 1.8/2678=8...(23) HA GLN 71 + HG3 ARG 70 OK 36 56 - 65 - 6.3=37, 5.4/213=8, ~2098=6, ~276=6...(14) HA GLN 71 + HG3 ARG 370 OK 29 56 - 52 - 5.4/2589=7, 2630/4.9=6, 5.0/217=6, 2592/2.9=5...(18) HA ILE 100 - HG3 ARG 370 poor 9 88 - 10 - 2592/2.9=1, 2590/2.9=1, 3455/2.5=1 HA ILE 100 - HG3 ARG 70 lone 9 88 - 10 - 2592/3.0=1 HB3 SER 79 - HG3 ARG 370 lone 5 87 - 6 - HB3 SER 79 - HG3 ARG 70 lone 5 87 - 6 - QA GLY 121 - HG3 ARG 370 lone 5 51 - 10 - 2.5/1320=2, ~2607=1 QA GLY 121 - HG3 ARG 70 lone 5 51 - 9 - 2.5/1320=2, ~2607=1 HA PHE 92 - HG3 ARG 370 lone 3 83 - 4 - HA PHE 92 - HG3 ARG 70 lone 3 83 - 4 - HA ARG 46 - HG3 ARG 370 lone 3 60 - 5 - HA ARG 46 - HG3 ARG 70 lone 3 60 - 5 - HA PRO 112 - HG3 ARG 370 lone 2 58 - 4 - HA PRO 112 - HG3 ARG 70 lone 2 58 - 4 - HB3 SER 111 - HG3 ARG 370 lone 2 84 - 2 - HB3 SER 111 - HG3 ARG 70 lone 2 84 - 2 - Peak 2596 from c13no.peaks (4.22, 1.53, 28.98 ppm; 4.93 A): 6 out of 18 assignments used, quality = 0.76: HA GLU 67 + HG3 ARG 370 OK 33 89 - 38 - 2481/4.9=7, 2593/2.9=7, 2591/2.9=6, ~2601=3...(12) HA GLU 67 + HG3 ARG 70 OK 31 89 - 35 - 2481/5.0=7, 2593/3.0=6, 2591/3.0=6, 196/4.9=3...(12) HA GLU 76 + HG3 ARG 370 OK 19 60 - 32 - 3.0/1009=4, 2591/2.9=4, 5.3/2676=3, 7.2/2594=3...(13) HA GLU 76 + HG3 ARG 70 OK 19 60 - 31 - 3.0/1009=4, 5.3/2676=4, 2591/3.0=3, 7.2/2594=3...(13) HA GLU 60 + HG3 ARG 370 OK 11 88 - 12 - 2593/2.9=2, 2591/2.9=2, 2481/4.9=2 HA GLU 60 + HG3 ARG 70 OK 10 88 - 11 - 2593/3.0=2, 2591/3.0=2, 2481/5.0=2 HA GLU 53 - HG3 ARG 370 poor 9 77 - 12 - 2593/2.9=2, 2591/2.9=2, 94/2.5=1 HA GLU 53 - HG3 ARG 70 poor 9 77 - 11 - 2593/3.0=2, 2591/3.0=2, 94/2.5=1 HA LEU 86 - HG3 ARG 370 poor 8 53 - 15 - 2593/2.9=2, 8.3/2572=2, 2591/2.9=2, 196/5.0=1...(6) HA LEU 86 - HG3 ARG 70 poor 8 53 - 15 - 2593/3.0=2, 8.3/2572=2, 2591/3.0=2, 196/4.9=1...(7) HA2 GLY 39 - HG3 ARG 370 lone 6 88 - 6 - 2593/2.9=1, 196/5.0=1, 2591/2.9=1 HA LEU 118 - HG3 ARG 370 lone 5 58 - 9 - 196/5.0=2, 2591/2.9=1, 2593/2.9=1 HA2 GLY 39 - HG3 ARG 70 lone 5 88 - 6 - 196/4.9=1 HA ALA 117 - HG3 ARG 370 lone 5 60 - 8 - HA LEU 118 - HG3 ARG 70 lone 5 58 - 9 - 196/4.9=2 HA ALA 117 - HG3 ARG 70 lone 5 60 - 8 - HA3 GLY 57 - HG3 ARG 370 lone 3 86 - 3 - HA3 GLY 57 - HG3 ARG 70 lone 3 86 - 3 - Peak 2597 from c13no.peaks (7.96, 3.16, 43.16 ppm; 5.02 A): 2 out of 14 assignments used, quality = 0.99: H ARG 70 + HD3 ARG 370 OK 89 100 - 89 - 2607/2.9=14, 2.9/1188=11, 2599/1.8=10, 2603/2.9=10...(31) H ARG 70 + HD3 ARG 70 OK 87 100 - 87 - 6.4=49, 2607/3.0=14, 989/3.3=13, 2.9/1188=11...(16) H LEU 73 - HD3 ARG 370 OK 27 60 - 45 - 4.6/2605=12, 2599/1.8=5, 319/5.4=5, 7.4/273=3...(15) H LEU 73 - HD3 ARG 70 OK 25 60 - 42 - 4.6/2605=11, 319/5.2=4, 2599/1.8=4, 7.4/273=4...(13) H VAL 104 - HD3 ARG 370 OK 23 100 - 23 - 2599/1.8=3, 2607/2.9=3, 6.4/1589=2, 2603/2.9=2...(8) H VAL 104 - HD3 ARG 70 OK 21 100 - 21 - 2599/1.8=3, 2607/3.0=2, 6.4/1589=2, 2603/3.0=2...(7) H GLY 121 - HD3 ARG 370 OK 13 100 - 13 - 1320/2.9=3, 2607/2.9=2, 2599/1.8=2, 2609/5.4=1 H GLY 121 - HD3 ARG 70 OK 12 100 - 12 - 1320/3.0=3, 2607/3.0=2, 2599/1.8=1 H ALA 115 - HD3 ARG 370 lone 7 90 - 7 - 2607/2.9=1 H GLU 41 - HD3 ARG 370 lone 6 100 - 6 - H ALA 115 - HD3 ARG 70 lone 6 90 - 7 - H GLU 41 - HD3 ARG 70 lone 6 100 - 5 - H GLY 128 - HD3 ARG 370 lone 1 76 - 1 - H GLY 128 - HD3 ARG 70 lone 1 76 - 1 - Peak 2598 from c13no.peaks (8.65, 3.16, 43.16 ppm; 5.41 A): 6 out of 6 assignments used, quality = 0.74: HE ARG 44 + HD3 ARG 370 OK 34 89 - 39 - 2600/1.8=11, ~1819=5, 654/2.9=5, 651=4...(12) HE ARG 44 + HD3 ARG 70 OK 33 89 - 38 - 2600/1.8=11, ~1819=5, 654/3.0=5, 651=3...(12) H LEU 65 + HD3 ARG 370 OK 13 81 - 16 - 2600/1.8=5, 7.4/2602=3, 4.9/2567=2, 8.7/2591=2 H LEU 65 + HD3 ARG 70 OK 13 81 - 16 - 2600/1.8=5, 7.4/2602=3, 4.9/2567=2, 8.7/2591=2 H ARG 66 + HD3 ARG 370 OK 11 68 - 17 - 4.6/2602=5, 2600/1.8=4, 6.4/2591=4, 5.0/2567=2 H ARG 66 + HD3 ARG 70 OK 10 68 - 15 - 4.6/2602=5, 2600/1.8=4, 6.4/2591=3, 5.0/2567=2 Peak 2599 from c13no.peaks (7.97, 3.23, 43.16 ppm; 4.80 A): 2 out of 14 assignments used, quality = 0.97: H ARG 70 + HD2 ARG 370 OK 84 99 - 85 - 2607/2.9=12, 2.9/214=11, 988/1.8=11, 3.3/2584=9...(30) H ARG 70 + HD2 ARG 70 OK 81 99 - 82 - 6.4=43, 2607/3.0=13, 989/3.3=12, 2.9/2578=12...(16) H LEU 73 - HD2 ARG 370 OK 38 76 - 50 - 4.6/2606=10, 319/5.4=5, 3.8/1899=4, 222/6.4=3...(20) H LEU 73 - HD2 ARG 70 OK 36 76 - 47 - 4.6/2606=10, 319/5.2=5, 3.8/1899=4, 3.8/239=3...(17) H VAL 104 - HD2 ARG 370 OK 24 100 - 24 - 729=3, 2597/1.8=3, 2607/2.9=2, 2603/2.9=2...(9) H VAL 104 - HD2 ARG 70 OK 23 100 - 23 - 729=3, 2597/1.8=2, 2607/3.0=2, 2603/3.0=2...(8) H GLY 121 - HD2 ARG 370 OK 13 100 - 13 - 1320/2.9=3, 2597/1.8=2, 2607/2.9=1 H GLY 121 - HD2 ARG 70 OK 12 100 - 12 - 1320/3.0=2, 2597/1.8=1, 2607/3.0=1 H GLU 41 - HD2 ARG 370 lone 7 99 - 7 - H GLU 41 - HD2 ARG 70 lone 7 99 - 7 - H ALA 115 - HD2 ARG 370 lone 6 78 - 8 - H ALA 115 - HD2 ARG 70 lone 6 78 - 7 - H GLY 128 - HD2 ARG 370 lone 1 60 - 1 - H GLY 128 - HD2 ARG 70 lone 1 60 - 1 - Peak 2600 from c13no.peaks (8.65, 3.23, 43.16 ppm; 5.50 A): 6 out of 6 assignments used, quality = 0.73: HE ARG 44 + HD2 ARG 370 OK 32 89 - 37 - 2598/1.8=13, ~1819=6, 654/2.9=5, ~1818=3...(10) HE ARG 44 + HD2 ARG 70 OK 31 89 - 35 - 2598/1.8=12, ~1819=5, 654/3.0=5, ~1818=3...(10) H LEU 65 + HD2 ARG 370 OK 14 81 - 18 - 2598/1.8=5, 7.4/2601=3, 4.9/2570=3, 8.7/2593=2 H LEU 65 + HD2 ARG 70 OK 14 81 - 17 - 2598/1.8=5, 7.4/2601=3, 4.9/2570=2, 8.7/2593=2 H ARG 66 + HD2 ARG 370 OK 13 68 - 18 - 4.6/2601=5, 6.4/2593=4, 2598/1.8=4, 5.0/2570=3 H ARG 66 + HD2 ARG 70 OK 12 68 - 17 - 4.6/2601=5, 2598/1.8=4, 6.4/2593=4, 5.0/2570=2 Peak 2601 from c13no.peaks (7.38, 3.23, 43.16 ppm; 4.74 A): 9 out of 12 assignments used, quality = 0.83: H GLU 67 + HD2 ARG 370 OK 32 100 - 32 - 3.0/2593=7, 2602/1.8=6, ~2591=4, ~2596=3...(12) H GLU 67 + HD2 ARG 70 OK 29 100 - 29 - 3.0/2593=6, 2602/1.8=6, ~2591=4, ~2596=3...(8) QE PHE 47 + HD2 ARG 370 OK 16 90 - 18 - 2602/1.8=3, 91/8.1=3, 195/6.3=3, 311/8.4=2 HZ2 TRP 72 + HD2 ARG 370 OK 16 83 - 19 - 2602/1.8=3, 2.5/184=2, 185=2, ~2602=2 HZ2 TRP 72 + HD2 ARG 70 OK 15 83 - 18 - 2602/1.8=3, 2.5/184=2, 185=2, ~2602=1 HH2 TRP 72 + HD2 ARG 370 OK 14 95 - 15 - 2602/1.8=2, 184=2, ~2602=2, 2.5/185=2...(6) HH2 TRP 72 + HD2 ARG 70 OK 13 95 - 13 - 184=2, 2602/1.8=2, ~2602=2, 2.5/185=2 QE PHE 47 + HD2 ARG 70 OK 13 90 - 14 - 2602/1.8=3, 195/6.4=3, 311/8.9=2, 312/8.9=2 H ILE 100 + HD2 ARG 370 OK 11 76 - 14 - 2602/1.8=2, 3.0/2592=2 H ILE 100 - HD2 ARG 70 poor 10 76 - 13 - 2602/1.8=2, 3.0/2592=1 H ARG 103 - HD2 ARG 370 poor 9 63 - 14 - 2602/1.8=2, 4.7/2599=2, 4.0/449=1 H ARG 103 - HD2 ARG 70 poor 8 63 - 13 - 2602/1.8=2, 4.7/2599=2, 4.0/449=1 Peak 2602 from c13no.peaks (7.38, 3.16, 43.16 ppm; 5.08 A): 9 out of 12 assignments used, quality = 0.84: H GLU 67 + HD3 ARG 370 OK 35 100 - 35 - 2601/1.8=8, 3.0/2591=7, ~2593=5, ~2596=3...(12) H GLU 67 + HD3 ARG 70 OK 31 100 - 31 - 2601/1.8=7, 3.0/2591=6, ~2593=5, ~2596=3...(11) QE PHE 47 + HD3 ARG 370 OK 19 90 - 21 - 2601/1.8=4, 91/8.1=3, 195/6.3=3, 311/8.4=3 HZ2 TRP 72 + HD3 ARG 370 OK 15 83 - 19 - 2601/1.8=4, ~2601=2, ~184=2, 195/6.3=2...(7) QE PHE 47 + HD3 ARG 70 OK 14 90 - 16 - 195/6.4=3, 2601/1.8=3, 311/8.9=2, 312/8.9=2 HZ2 TRP 72 + HD3 ARG 70 OK 14 83 - 17 - 2601/1.8=3, ~2601=2, ~184=2, 195/6.4=2 HH2 TRP 72 + HD3 ARG 370 OK 13 95 - 14 - 2601/1.8=3, ~2601=3, ~185=2, 200/8.4=2...(6) HH2 TRP 72 + HD3 ARG 70 OK 11 95 - 12 - 2601/1.8=3, ~2601=2, ~185=2, 200/8.9=1 H ARG 103 + HD3 ARG 370 OK 10 63 - 16 - 3.6/1589=4, 2601/1.8=2, 4.7/2597=2, 195/6.3=1 H ARG 103 - HD3 ARG 70 poor 9 63 - 15 - 3.6/1589=4, 2601/1.8=2, 4.7/2597=2 H ILE 100 - HD3 ARG 370 poor 9 76 - 12 - 2601/1.8=3, 3.0/2590=1, ~2592=1 H ILE 100 - HD3 ARG 70 poor 8 76 - 11 - 2601/1.8=2, 3.0/2590=1, ~2592=1 Peak 2603 from c13no.peaks (7.96, 1.53, 28.98 ppm; 4.68 A): 2 out of 14 assignments used, quality = 0.97: H ARG 70 + HG3 ARG 70 OK 87 90 - 96 - 4.9=84, 2607/1.8=16, 2.9/213=14, 989/2.5=14...(18) H ARG 70 + HG3 ARG 370 OK 77 90 - 85 - 2607/1.8=15, 2.9/2589=13, 197/4.0=11, ~1193=10...(30) H LEU 73 - HG3 ARG 370 OK 23 49 - 47 - 4.6/2604=10, 319/4.0=5, 3.0/2588=5, 222/4.9=4...(17) H LEU 73 - HG3 ARG 70 OK 22 49 - 46 - 4.6/2604=10, 319/3.8=5, 3.0/2588=5, 222/5.0=4...(16) H VAL 104 - HG3 ARG 370 OK 18 90 - 20 - 2607/1.8=3, 2599/2.9=2, 2609/4.0=2, 2597/2.9=2...(6) H VAL 104 - HG3 ARG 70 OK 18 90 - 20 - 2607/1.8=3, 2609/3.8=2, 2599/3.0=2, 2597/3.0=2...(6) H GLY 121 - HG3 ARG 370 OK 15 90 - 16 - 1320=3, 2607/1.8=2, 2597/2.9=1, 2609/4.0=1 H GLY 121 - HG3 ARG 70 OK 14 90 - 16 - 1320=3, 2607/1.8=2, 2609/3.8=1, 2597/3.0=1 H ALA 115 - HG3 ARG 370 lone 6 77 - 8 - 2607/1.8=1 H ALA 115 - HG3 ARG 70 lone 6 77 - 8 - 2607/1.8=1 H GLU 41 - HG3 ARG 370 lone 6 90 - 6 - H GLU 41 - HG3 ARG 70 lone 5 90 - 6 - H GLY 128 - HG3 ARG 70 lone 1 63 - 1 - H GLY 128 - HG3 ARG 370 lone 1 63 - 1 - Peak 2604 from c13no.peaks (8.34, 1.53, 28.98 ppm; 4.94 A): 2 out of 4 assignments used, quality = 0.88: H ARG 74 + HG3 ARG 370 OK 66 87 - 76 - 2608/1.8=18, 2610/4.0=17, 2605/2.9=15, 2606/2.9=13...(23) H ARG 74 + HG3 ARG 70 OK 65 87 - 75 - 2608/1.8=18, 2610/3.8=17, 2605/3.0=15, 2606/3.0=12...(23) H ARG 48 - HG3 ARG 370 lone 5 51 - 10 - 2608/1.8=2, 2606/2.9=2, 2605/2.9=2, 2610/4.0=1 H ARG 48 - HG3 ARG 70 lone 5 51 - 9 - 2608/1.8=2, 2606/3.0=2, 2605/3.0=1, 2610/3.8=1 Peak 2605 from c13no.peaks (8.34, 3.16, 43.16 ppm; 5.01 A): 2 out of 4 assignments used, quality = 0.87: H ARG 74 + HD3 ARG 370 OK 64 99 - 65 - 2604/2.9=16, 2608/2.9=16, 2606/1.8=15, 2610/5.4=12...(16) H ARG 74 + HD3 ARG 70 OK 64 99 - 65 - 2604/3.0=16, 2606/1.8=15, 2608/3.0=15, 2610/5.2=13...(16) H ARG 48 - HD3 ARG 370 poor 7 63 - 10 - 2606/1.8=2, 6.7/2602=2, 2608/2.9=2, 2604/2.9=1 H ARG 48 - HD3 ARG 70 lone 6 63 - 10 - 2606/1.8=2, 2608/3.0=1, 6.7/2602=1, 2604/3.0=1 Peak 2606 from c13no.peaks (8.35, 3.23, 43.16 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.92: H ARG 74 + HD2 ARG 370 OK 72 100 - 72 - 2605/1.8=18, 2608/2.9=17, 2604/2.9=16, 2610/5.4=13...(19) H ARG 74 + HD2 ARG 70 OK 72 100 - 72 - 2605/1.8=18, 2608/3.0=17, 2604/3.0=16, 2610/5.2=14...(19) H ARG 48 - HD2 ARG 370 poor 9 89 - 11 - 2605/1.8=2, 2608/2.9=2, 6.7/2601=2, 2604/2.9=1 H ARG 48 - HD2 ARG 70 lone 9 89 - 10 - 2605/1.8=2, 2608/3.0=2, 6.7/2601=1, 2604/3.0=1 Peak 2607 from c13no.peaks (7.96, 1.75, 28.60 ppm; 4.27 A): 4 out of 12 assignments used, quality = 0.90: H ARG 70 + HG2 ARG 70 OK 67 77 - 86 - 4.9=64, 2.9/1193=16, 3.3/2581=15, 2603/1.8=10...(12) H ARG 70 + HG2 ARG 370 OK 62 77 - 81 - 2.9/1193=12, 197/4.0=9, 2603/1.8=9, 989/2.5=8...(31) H VAL 104 + HG2 ARG 370 OK 12 75 - 16 - 2603/1.8=2, 2609/4.0=2, 2599/2.9=2, 2597/2.9=2...(6) H VAL 104 + HG2 ARG 70 OK 11 75 - 15 - 2603/1.8=2, 2609/3.8=2, 2599/3.0=2, 728/2.5=2...(6) H GLY 121 - HG2 ARG 370 poor 8 75 - 10 - 1320/1.8=2, 2609/4.0=1, 2597/2.9=1 H GLY 121 - HG2 ARG 70 lone 7 75 - 10 - 1320/1.8=2, 2609/3.8=1 H ALA 115 - HG2 ARG 370 lone 5 70 - 7 - H ALA 115 - HG2 ARG 70 lone 5 70 - 7 - H GLU 41 - HG2 ARG 370 lone 3 77 - 4 - H GLU 41 - HG2 ARG 70 lone 3 77 - 4 - H GLY 128 - HG2 ARG 70 lone 1 59 - 1 - H GLY 128 - HG2 ARG 370 lone 1 59 - 1 - Peak 2608 from c13no.peaks (8.35, 1.75, 28.60 ppm; 4.89 A): 2 out of 4 assignments used, quality = 0.77: H ARG 74 + HG2 ARG 370 OK 52 78 - 67 - 2604/1.8=18, 2610/4.0=16, 2605/2.9=14, 2606/2.9=13...(16) H ARG 74 + HG2 ARG 70 OK 52 78 - 66 - 2604/1.8=18, 2610/3.8=17, 2605/3.0=14, 2606/3.0=13...(16) H ARG 48 - HG2 ARG 370 lone 5 58 - 9 - 2606/2.9=2, 2605/2.9=2, 2604/1.8=1, 2610/4.0=1 H ARG 48 - HG2 ARG 70 lone 5 58 - 8 - 2606/3.0=2, 2605/3.0=1, 2604/1.8=1, 2610/3.8=1 Peak 2609 from c13no.peaks (7.96, 3.62, 60.59 ppm; 3.70 A): 2 out of 12 assignments used, quality = 1.00: H ARG 70 + HA ARG 70 OK 100 100 - 100 - 2.9=100 H ARG 70 + HA ARG 370 OK 64 100 - 65 - 197=16, 3.3/215=8, 989/2.5=7, 2607/4.0=6...(21) H VAL 104 - HA ARG 370 OK 16 99 - 16 - 728/2.5=1, 222/3.6=1, 2607/4.0=1, 2603/4.0=1 H VAL 104 - HA ARG 70 OK 15 99 - 16 - 728/2.5=1, 2607/3.8=1, 222/3.6=1, 2603/3.8=1 H GLY 121 - HA ARG 370 lone 9 99 - 9 - 1320/4.0=1 H GLY 121 - HA ARG 70 lone 8 99 - 8 - 1320/3.8=1 H ALA 115 - HA ARG 370 lone 6 96 - 7 - H ALA 115 - HA ARG 70 lone 6 96 - 7 - H GLU 41 - HA ARG 370 lone 4 100 - 4 - H GLU 41 - HA ARG 70 lone 4 100 - 4 - H GLY 128 - HA ARG 70 lone 1 85 - 1 - H GLY 128 - HA ARG 370 lone 1 85 - 1 - Peak 2610 from c13no.peaks (8.35, 3.62, 60.59 ppm; 3.88 A): 2 out of 4 assignments used, quality = 0.88: H ARG 74 + HA ARG 370 OK 66 100 - 66 - 314=15, 2604/4.0=8, 2608/4.0=8, 2098/2.5=7...(23) H ARG 74 + HA ARG 70 OK 66 100 - 66 - 314=15, 2604/3.8=8, 2608/3.8=8, 2098/2.5=7...(23) H ARG 48 - HA ARG 370 lone 4 71 - 6 - H ARG 48 - HA ARG 70 lone 4 71 - 6 - Peak 2611 from c13no.peaks (2.14, 2.71, 34.75 ppm; 3.10 A): 2 out of 22 assignments used, quality = 1.00: QB GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 2.5=100 QB GLN 71 + HG2 GLN 371 OK 70 100 - 71 - 3.3/2624=9, 2.5/2613=8, 2.5/221=8, 224=7...(35) QB GLU 67 - HG2 GLN 371 OK 24 81 - 30 - 2.5/2455=4, 2.5/2452=3, ~2467=3, ~2471=3...(14) QB GLU 67 - HG2 GLN 71 OK 24 81 - 30 - 2.5/2455=4, 2.5/2452=3, ~2467=3, ~2471=3...(14) HB3 GLN 64 - HG2 GLN 371 OK 21 100 - 21 - 224=2, 1.8/162=2, 5.9/2614=2, 2612/1.8=1 HB3 GLN 64 - HG2 GLN 71 OK 20 100 - 20 - 224=2, 1.8/162=2, 5.9/2614=1, 2612/1.8=1 HB2 LEU 118 - HG2 GLN 371 OK 10 78 - 13 - 3906/3.5=2, 3.1/2618=2, 3.1/2618=2, ~2617=1...(7) HB2 LEU 118 - HG2 GLN 71 OK 10 78 - 13 - 3906/3.5=2, 3.1/2618=2, 3.1/2618=2, ~2617=1...(7) HB2 LEU 68 - HG2 GLN 371 poor 10 83 - 12 - 3.1/2507=3, 3.0/2488=2, 3.1/2497=1, ~281=1 HB2 LEU 68 - HG2 GLN 71 poor 9 83 - 11 - 3.1/2507=3, 3.0/2488=2, 3.1/2497=1, ~281=1 HG3 MET 83 - HG2 GLN 371 lone 3 99 - 3 - QG GLU 90 - HG2 GLN 371 lone 3 100 - 3 - QG GLU 90 - HG2 GLN 71 lone 3 100 - 3 - HG3 MET 83 - HG2 GLN 71 lone 3 99 - 3 - QB GLU 85 - HG2 GLN 371 lone 3 83 - 3 - QB GLU 85 - HG2 GLN 71 lone 3 83 - 3 - HB2 GLU 60 - HG2 GLN 371 lone 2 89 - 2 - HB2 GLU 60 - HG2 GLN 71 lone 2 89 - 2 - QG GLU 53 - HG2 GLN 371 lone 1 97 - 1 - QG GLU 53 - HG2 GLN 71 lone 1 97 - 1 - QB GLU 114 - HG2 GLN 371 lone 1 60 - 1 - QB GLU 114 - HG2 GLN 71 lone 0 60 - 1 - Peak 2612 from c13no.peaks (2.45, 2.14, 28.91 ppm; 2.98 A): 3 out of 28 assignments used, quality = 1.00: HG3 GLN 71 + QB GLN 71 OK 100 100 - 100 - 2.5=100 HG3 GLN 71 + QB GLN 371 OK 62 100 - 63 - 2613/2.5=8, 1.8/2611=7, 2628/3.3=6, 1348/2.5=5...(31) HG3 GLN 64 + HB3 GLN 64 OK 48 49 - 99 - 3.0=98, 2334/1.8=9, 3.9/1340=5, ~159=3...(12) HG3 GLN 64 - HB3 GLN 364 OK 30 49 - 61 - 2335=7, 1.8/1345=7, 2334/1.8=6, 3.0/2323=5...(29) HG3 GLN 71 - HB3 GLN 364 OK 15 90 - 17 - 1.8/2611=2, 2613/3.0=2, 2616/5.4=1, ~162=1 HG3 GLN 71 - HB3 GLN 64 OK 14 90 - 16 - 1.8/2611=2, 2613/3.0=1, ~162=1, 2616/5.9=1 QG GLN 107 - QB GLN 371 OK 14 92 - 15 - 3626/3.3=4, 3625/3.9=3, ~2932=1, 1348/2.5=1 QG GLN 107 - QB GLN 71 OK 13 92 - 15 - 3626/3.3=4, 3625/3.9=3, ~2932=1, 1348/2.5=1 HG3 GLN 64 - QB GLN 371 poor 9 60 - 16 - 1.8/1345=2, 2335=2, 3.0/2323=2 HG3 GLN 64 - QB GLN 71 poor 9 60 - 15 - 1.8/1345=2, 2335=2, 3.0/2323=1 QB GLU 90 - HB3 GLN 364 lone 7 74 - 9 - 376=1, 2.5/373=1 QG GLN 82 - QB GLN 371 lone 7 99 - 7 - QG GLN 82 - QB GLN 71 lone 6 99 - 6 - QB GLU 90 - HB3 GLN 64 lone 6 74 - 9 - 376=1 HG3 GLN 59 - HB3 GLN 364 lone 6 90 - 6 - HG3 GLN 59 - HB3 GLN 64 lone 6 90 - 6 - HG2 GLU 113 - HB3 GLN 364 lone 5 83 - 6 - 3841/5.4=2 HG2 GLU 113 - HB3 GLN 64 lone 4 83 - 5 - 3841/5.9=1 HG3 GLN 59 - QB GLN 71 lone 3 100 - 3 - HG3 GLN 59 - QB GLN 371 lone 2 100 - 2 - QB GLU 90 - QB GLN 371 lone 2 87 - 2 - QB GLU 90 - QB GLN 71 lone 2 87 - 2 - HG2 GLU 113 - QB GLN 71 lone 2 96 - 2 - QG GLN 107 - HB3 GLN 364 lone 1 79 - 1 - QG GLN 107 - HB3 GLN 64 lone 1 79 - 1 - QG GLN 82 - HB3 GLN 364 lone 1 87 - 1 - QG GLN 82 - HB3 GLN 64 lone 1 87 - 1 - HG2 GLU 113 - QB GLN 371 lone 1 96 - 1 - Peak 2613 from c13no.peaks (2.71, 2.45, 34.75 ppm; 2.68 A): 2 out of 20 assignments used, quality = 1.00: HG2 GLN 71 + HG3 GLN 71 OK 99 99 - 100 - 1.8=100 HG2 GLN 71 + HG3 GLN 371 OK 49 99 - 49 - 2611/2.5=4, 2621/3.5=4, 2623/3.5=4, 3.5/2625=4...(26) HG2 GLN 64 - HG3 GLN 371 OK 12 95 - 12 - 1345/2.5=1 HG2 GLN 64 - HG3 GLN 71 OK 11 95 - 11 - 1345/2.5=1 HG2 GLN 71 - QG GLN 382 lone 4 99 - 4 - HG2 GLN 71 - QG GLN 82 lone 4 99 - 4 - HB3 ASP 120 - HG3 GLN 371 lone 2 99 - 2 - HB3 ASP 120 - HG3 GLN 71 lone 2 99 - 2 - HA ARG 44 - HG3 GLN 371 lone 1 83 - 2 - HA ARG 44 - HG3 GLN 71 lone 1 83 - 2 - HA ARG 44 - QG GLN 382 lone 1 82 - 2 - HA ARG 44 - QG GLN 82 lone 1 82 - 1 - HG2 GLN 64 - QG GLN 382 lone 1 94 - 1 - HG2 GLN 64 - QG GLN 82 lone 1 94 - 1 - QB PRO 40 - HG3 GLN 371 lone 1 76 - 1 - HB3 ASP 120 - QG GLN 382 lone 1 99 - 1 - QB PRO 40 - HG3 GLN 71 lone 1 76 - 1 - HB3 ASP 120 - QG GLN 82 lone 1 99 - 1 - QB PRO 40 - QG GLN 382 lone 1 75 - 1 - QB PRO 40 - QG GLN 82 lone 1 75 - 1 - Peak 2614 from c13no.peaks (1.56, 2.71, 34.75 ppm; 4.52 A): 0 out of 12 assignments used, low quality = 0.45: QB ALA 63 - HG2 GLN 371 OK 26 98 - 27 - 2616/1.8=8, ~896=3, 2.9/895=3, 286/4.8=2...(9) QB ALA 63 - HG2 GLN 71 OK 25 98 - 25 - 2616/1.8=7, ~896=2, 2.9/895=2, 286/5.0=2...(9) QG ARG 74 - HG2 GLN 371 poor 9 63 - 15 - 286/4.8=4, 2616/1.8=3, 9.0/2622=2, 286/2624=1 QG ARG 74 - HG2 GLN 71 poor 9 63 - 14 - 286/5.0=3, 2616/1.8=3, 9.0/2622=2, 4.8/1355=1 HG12 ILE 100 - HG2 GLN 371 lone 8 85 - 10 - 2616/1.8=3, 4.5/2622=2, 286/4.8=1, 3.2/2618=1 HG12 ILE 100 - HG2 GLN 71 lone 8 85 - 9 - 2616/1.8=2, 4.5/2622=1, 286/5.0=1, 3.2/2618=1 HB2 LEU 96 - HG2 GLN 371 lone 7 93 - 8 - 2616/1.8=2, 1.8/2618=1 HB2 LEU 96 - HG2 GLN 71 lone 7 93 - 8 - 2616/1.8=2, 1.8/2618=1 HB3 LEU 122 - HG2 GLN 371 lone 5 97 - 5 - 2616/1.8=2 HB3 LEU 122 - HG2 GLN 71 lone 5 97 - 5 - 2616/1.8=1 ?HB3 LEU 73 - HG2 GLN 371 lone 1 54 - 1 - ?HB3 LEU 73 - HG2 GLN 71 lone 1 54 - 1 - Peak 2616 from c13no.peaks (1.56, 2.45, 34.75 ppm; 4.18 A): 0 out of 24 assignments used, low quality = 0.36: QB ALA 63 - HG3 GLN 371 OK 21 98 - 21 - 2614/1.8=8, 2.9/896=3, 286/4.8=2, ~895=2 QB ALA 63 - HG3 GLN 71 OK 19 98 - 19 - 2614/1.8=8, 2.9/896=3, 286/5.0=2, ~895=2 QG ARG 74 - HG3 GLN 371 poor 9 63 - 14 - 286/4.8=3, 2614/1.8=3, 4.1/2928=2, 9.0/2626=1 QG ARG 74 - HG3 GLN 71 poor 8 63 - 13 - 286/5.0=3, 2614/1.8=3, 4.1/2928=2, 9.0/2626=1 HG12 ILE 100 - HG3 GLN 371 lone 7 85 - 8 - 2614/1.8=3, 4.5/2626=1, 286/4.8=1 HG12 ILE 100 - HG3 GLN 71 lone 6 85 - 7 - 2614/1.8=2, 4.5/2626=1, 286/5.0=1 HB2 LEU 96 - HG3 GLN 371 lone 6 93 - 6 - 2614/1.8=2, 1.8/2617=1 HB2 LEU 96 - HG3 GLN 71 lone 5 93 - 6 - 2614/1.8=2 QB ALA 63 - QG GLN 382 lone 4 98 - 4 - HB3 LEU 122 - HG3 GLN 371 lone 4 97 - 4 - 2614/1.8=2 QB ALA 63 - QG GLN 82 lone 4 98 - 4 - HB3 LEU 122 - HG3 GLN 71 lone 4 97 - 4 - 2614/1.8=1 QG ARG 74 - QG GLN 82 lone 3 62 - 5 - 2655/6.0=1 QG ARG 74 - QG GLN 382 lone 3 62 - 5 - 2655/6.1=1 HB2 LEU 96 - QG GLN 382 lone 2 93 - 2 - HB2 LEU 96 - QG GLN 82 lone 2 93 - 2 - HG12 ILE 100 - QG GLN 382 lone 1 84 - 1 - HB3 LEU 122 - QG GLN 382 lone 1 96 - 1 - HB3 LEU 122 - QG GLN 82 lone 1 96 - 1 - HG12 ILE 100 - QG GLN 82 lone 1 84 - 1 - ?HB3 LEU 73 - HG3 GLN 371 lone 1 54 - 1 - ?HB3 LEU 73 - HG3 GLN 71 lone 0 54 - 1 - ?HB3 LEU 73 - QG GLN 382 lone 0 54 - 1 - ?HB3 LEU 73 - QG GLN 82 lone 0 54 - 1 - Peak 2617 from c13no.peaks (0.92, 2.45, 34.75 ppm; 3.55 A): 4 out of 32 assignments used, quality = 0.63: QD2 LEU 118 + HG3 GLN 371 OK 22 98 - 23 - 3934=4, 2.1/3936=3, 2618/1.8=3, ~2618=2...(8) QD1 LEU 118 + HG3 GLN 371 OK 22 99 - 23 - 3936=5, 2.1/3934=3, 2618/1.8=3, ~2618=2...(8) QD2 LEU 118 + HG3 GLN 71 OK 22 98 - 22 - 3934=4, 2.1/3936=3, 2618/1.8=3, ~2618=2...(8) QD1 LEU 118 + HG3 GLN 71 OK 22 99 - 22 - 3936=4, 2.1/3934=3, 2618/1.8=3, ~2618=2...(7) QD1 LEU 118 - QG GLN 82 lone 9 98 - 9 - 3936=2, 2.1/3934=1, 3942/3.3=1 QD1 LEU 118 - QG GLN 382 lone 9 98 - 9 - 3936=2, 2.1/3934=1, 3942/3.4=1 QD2 LEU 118 - QG GLN 382 lone 8 98 - 8 - 3934=2, 2.1/3936=1 QD2 LEU 118 - QG GLN 82 lone 8 98 - 8 - 3934=2, 2.1/3936=1 QD1 LEU 93 - HG3 GLN 371 lone 7 97 - 7 - 3275/7.0=2, 2618/1.8=1, 3299/7.8=1 QD1 LEU 93 - HG3 GLN 71 lone 7 97 - 7 - 3275/6.9=2, 2618/1.8=1, 3299/7.9=1 QG2 ILE 100 - HG3 GLN 371 lone 5 73 - 7 - 3.2/2616=1, ~190=1 QG2 ILE 100 - HG3 GLN 71 lone 5 73 - 7 - 3.2/2616=1 HB3 LEU 96 - HG3 GLN 371 lone 4 100 - 4 - 1.8/2616=1, ~2614=1 HB3 LEU 96 - HG3 GLN 71 lone 4 100 - 4 - 1.8/2616=1, ~2614=1 QG1 VAL 77 - QG GLN 382 lone 4 80 - 5 - 7.2/2934=3 QG1 VAL 77 - QG GLN 82 lone 4 80 - 5 - 7.2/2934=2 ?HB3 LEU 73 - QG GLN 382 lone 3 100 - 3 - 1075/4.4=3 ?HB3 LEU 73 - QG GLN 82 lone 3 100 - 3 - 1075/4.5=3 ?HB3 LEU 73 - HG3 GLN 371 lone 3 100 - 3 - ?HB3 LEU 73 - HG3 GLN 71 lone 2 100 - 2 - QD1 LEU 93 - QG GLN 382 lone 2 96 - 2 - QD1 LEU 93 - QG GLN 82 lone 2 96 - 2 - QG1 VAL 88 - QG GLN 382 lone 1 88 - 2 - HB3 LEU 96 - QG GLN 382 lone 1 100 - 1 - QG1 VAL 88 - QG GLN 82 lone 1 88 - 1 - HB3 LEU 96 - QG GLN 82 lone 1 100 - 1 - QG1 VAL 77 - HG3 GLN 371 lone 1 81 - 2 - QG1 VAL 88 - HG3 GLN 371 lone 1 89 - 1 - QG1 VAL 77 - HG3 GLN 71 lone 1 81 - 1 - QG1 VAL 88 - HG3 GLN 71 lone 1 89 - 1 - QG2 ILE 100 - QG GLN 382 lone 1 73 - 1 - QG2 ILE 100 - QG GLN 82 lone 1 73 - 1 - Peak 2618 from c13no.peaks (0.93, 2.71, 34.75 ppm; 5.01 A): 6 out of 16 assignments used, quality = 0.83: QD1 LEU 118 + HG2 GLN 371 OK 32 100 - 32 - 2617/1.8=6, ~2617=5, ~3934=4, ~3906=3...(14) QD1 LEU 118 + HG2 GLN 71 OK 31 100 - 32 - 2617/1.8=6, ~2617=4, ~3934=4, ~3906=3...(14) QD2 LEU 118 + HG2 GLN 371 OK 30 93 - 32 - 2617/1.8=6, ~2617=5, ~3936=4, ~3906=3...(14) QD2 LEU 118 + HG2 GLN 71 OK 29 93 - 31 - 2617/1.8=6, ~2617=4, ~3936=4, ~3906=3...(13) QD1 LEU 93 + HG2 GLN 71 OK 16 99 - 16 - 3275/6.9=6, 3299/7.9=3, 3279/3.9=2, 2617/1.8=2 QD1 LEU 93 + HG2 GLN 371 OK 15 99 - 16 - 3275/7.0=6, 3299/7.8=3, 3279/3.9=2, 2617/1.8=2 HB3 LEU 96 - HG2 GLN 371 lone 9 98 - 9 - 1.8/2614=3, ~2616=2, 2617/1.8=1 QG2 ILE 100 - HG2 GLN 371 poor 9 60 - 14 - 3.2/2614=3, ~190=2, ~192=2, 4.0/2622=2...(6) HB3 LEU 96 - HG2 GLN 71 lone 8 98 - 9 - 1.8/2614=3, ~2616=2, 2617/1.8=1 QG2 ILE 100 - HG2 GLN 71 poor 8 60 - 13 - 3.2/2614=3, ~190=2, ~192=2, 4.0/2622=2...(6) ?HB3 LEU 73 - HG2 GLN 371 lone 6 100 - 6 - 753/7.6=3, 991/7.8=2 ?HB3 LEU 73 - HG2 GLN 71 lone 6 100 - 6 - 991/7.9=2, 753/8.1=2 QG1 VAL 88 - HG2 GLN 371 lone 2 78 - 2 - QG1 VAL 88 - HG2 GLN 71 lone 2 78 - 2 - QG1 VAL 77 - HG2 GLN 371 lone 1 68 - 2 - QG1 VAL 77 - HG2 GLN 71 lone 1 68 - 2 - Peak 2620 from c13no.peaks (4.34, 2.45, 34.75 ppm; 3.76 A): 0 out of 24 assignments used, low quality = 0.44: HA GLN 107 - HG3 GLN 371 OK 15 92 - 17 - 2.9/2932=3, 2.5/470=3, 467=2, ~3625=2...(6) HA GLN 107 - HG3 GLN 71 OK 15 92 - 16 - 2.9/2932=3, 2.5/470=3, 467=2, ~3625=2...(6) HA GLN 107 - QG GLN 382 OK 12 91 - 13 - 2.9/2932=2, 2.5/470=2, 5.6/2932=2, 467=2 HA GLN 107 - QG GLN 82 OK 12 91 - 13 - 2.9/2932=2, 2.5/470=2, 5.6/2932=2, 467=2 HA PRO 75 - QG GLN 382 lone 6 99 - 6 - 3007/8.8=1, 1643/8.1=1, 2714/7.6=1 HA PRO 75 - QG GLN 82 lone 6 99 - 6 - 3007/8.5=1, 1643/8.1=1, 2714/7.5=1 HA PRO 75 - HG3 GLN 371 lone 5 99 - 6 - 5.6/2928=1 HA PRO 75 - HG3 GLN 71 lone 5 99 - 5 - 5.6/2928=1 HA ARG 108 - HG3 GLN 371 lone 4 65 - 7 - 5.4/470=1 HA ARG 108 - HG3 GLN 71 lone 4 65 - 7 - 5.4/470=1 HA ARG 108 - QG GLN 382 lone 3 65 - 5 - HA ARG 108 - QG GLN 82 lone 3 65 - 5 - HA ALA 61 - HG3 GLN 371 lone 3 68 - 5 - 7.5/2616=1 HA ALA 61 - HG3 GLN 71 lone 3 68 - 4 - 7.5/2616=1 HA ARG 123 - HG3 GLN 371 lone 1 90 - 2 - HA ARG 123 - HG3 GLN 71 lone 1 90 - 1 - HA ALA 61 - QG GLN 382 lone 1 67 - 2 - HA ALA 61 - QG GLN 82 lone 1 67 - 2 - HA ARG 123 - QG GLN 382 lone 1 90 - 1 - HA ARG 123 - QG GLN 82 lone 1 90 - 1 - HA ARG 124 - QG GLN 382 lone 1 73 - 1 - HA ARG 124 - QG GLN 82 lone 1 73 - 1 - HA ARG 124 - HG3 GLN 371 lone 0 73 - 1 - HA ARG 124 - HG3 GLN 71 lone 0 73 - 1 - Peak 2621 from c13no.peaks (6.73, 2.71, 34.75 ppm; 4.39 A): 2 out of 4 assignments used, quality = 1.00: HE22 GLN 71 + HG2 GLN 71 OK 100 100 - 100 - 3.5=100 HE22 GLN 71 + HG2 GLN 371 OK 85 100 - 85 - 265=16, 1.7/2623=16, 2625/1.8=15, 191/3.5=12...(30) HE22 GLN 101 - HG2 GLN 371 lone 3 96 - 3 - HE22 GLN 101 - HG2 GLN 71 lone 3 96 - 3 - Peak 2622 from c13no.peaks (7.35, 2.71, 34.75 ppm; 4.66 A): 2 out of 10 assignments used, quality = 0.93: H TRP 72 + HG2 GLN 71 OK 80 99 - 81 - 5.5=60, 3.6/221=15, 4.6/2624=14, 2626/1.8=12...(9) H TRP 72 + HG2 GLN 371 OK 63 99 - 64 - 4.6/2624=14, 3.6/221=12, 2626/1.8=9, 225/4.8=9...(14) H ILE 100 - HG2 GLN 371 OK 17 98 - 17 - 2626/1.8=3, ~190=2, ~192=2, 4.5/2614=2...(8) H ILE 100 - HG2 GLN 71 OK 16 98 - 16 - 2626/1.8=2, ~190=2, ~192=2, 4.5/2614=2...(7) HZ2 TRP 72 - HG2 GLN 71 OK 14 96 - 14 - 2631/3.9=2, 2632/2.5=2, 2626/1.8=2, 193/5.0=2...(6) HZ2 TRP 72 - HG2 GLN 371 OK 14 96 - 14 - 2626/1.8=2, 2631/3.9=2, 2632/2.5=2, 193/4.8=2...(6) H ARG 103 - HG2 GLN 371 OK 12 100 - 12 - 225/4.8=2, 2626/1.8=2, 2631/3.9=1, 2341/2.5=1 QE PHE 47 - HG2 GLN 371 OK 11 90 - 12 - 2631/3.9=2, 98/7.8=2, 2626/1.8=2, 2632/2.5=2...(6) H ARG 103 - HG2 GLN 71 OK 11 100 - 11 - 225/5.0=2, 2626/1.8=2, 2631/3.9=1, 2341/2.5=1 QE PHE 47 - HG2 GLN 71 OK 10 90 - 12 - 2631/3.9=2, 98/7.9=2, 2626/1.8=1, 2632/2.5=1...(6) Peak 2623 from c13no.peaks (7.87, 2.71, 34.75 ppm; 3.88 A): 2 out of 10 assignments used, quality = 1.00: HE21 GLN 71 + HG2 GLN 71 OK 99 99 - 100 - 3.5=100 HE21 GLN 71 + HG2 GLN 371 OK 77 99 - 78 - 266=16, 1.7/2621=14, 269/1.8=11, 191/3.5=10...(27) H ALA 43 - HG2 GLN 371 OK 11 96 - 11 - 693/6.4=5, 696/1.8=2, ~1628=2 H ALA 43 - HG2 GLN 71 poor 10 96 - 10 - 693/6.8=4, 696/1.8=2, ~1628=2 H GLN 82 - HG2 GLN 371 lone 6 81 - 7 - 1056/1.8=1 H GLN 82 - HG2 GLN 71 lone 6 81 - 7 - 1056/1.8=1 H GLU 85 - HG2 GLN 371 lone 4 100 - 4 - H GLU 85 - HG2 GLN 71 lone 4 100 - 4 - H ALA 42 - HG2 GLN 371 lone 1 100 - 1 - H ALA 42 - HG2 GLN 71 lone 1 100 - 1 - Peak 2624 from c13no.peaks (8.32, 2.71, 34.75 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.89: H GLN 71 + HG2 GLN 371 OK 67 98 - 68 - 271=18, 2628/1.8=13, 2629/2.5=10, 3.0/221=9...(21) H GLN 71 + HG2 GLN 71 OK 67 98 - 68 - 5.0=38, 2628/1.8=13, 275/2.5=12, 3.0/221=12...(12) H TYR 52 - HG2 GLN 371 lone 2 81 - 3 - H TYR 52 - HG2 GLN 71 lone 2 81 - 2 - Peak 2625 from c13no.peaks (6.73, 2.45, 34.75 ppm; 4.34 A): 2 out of 8 assignments used, quality = 1.00: HE22 GLN 71 + HG3 GLN 71 OK 100 100 - 100 - 3.5=100 HE22 GLN 71 + HG3 GLN 371 OK 81 100 - 81 - 2621/1.8=17, 191/3.5=12, ~2623=11, ~266=11...(26) HE22 GLN 71 - QG GLN 382 lone 10 100 - 9 - 1.7/269=2, 267=1 HE22 GLN 71 - QG GLN 82 lone 9 100 - 9 - 1.7/269=1, 267=1 HE22 GLN 101 - HG3 GLN 371 lone 2 96 - 2 - HE22 GLN 101 - HG3 GLN 71 lone 2 96 - 2 - HE22 GLN 101 - QG GLN 382 lone 1 95 - 1 - HE22 GLN 101 - QG GLN 82 lone 1 95 - 1 - Peak 2626 from c13no.peaks (7.35, 2.45, 34.75 ppm; 4.46 A): 8 out of 20 assignments used, quality = 0.95: H TRP 72 + HG3 GLN 71 OK 73 99 - 74 - 5.5=53, 2622/1.8=12, 4.6/2628=10, 3.6/1348=10...(9) H TRP 72 + HG3 GLN 371 OK 56 99 - 56 - 4.6/2628=10, 2622/1.8=9, 225/4.8=8, 3.6/1348=8...(14) H ILE 100 + HG3 GLN 371 OK 15 98 - 16 - 2622/1.8=3, ~190=2, ~192=2, 4.5/2616=2...(7) H ILE 100 + HG3 GLN 71 OK 14 98 - 14 - 2622/1.8=2, ~190=2, ~192=2, 225/5.0=1...(6) HZ2 TRP 72 + HG3 GLN 371 OK 12 96 - 13 - 2622/1.8=2, 2632/2.5=2, 2631/3.9=2, 193/4.8=1...(6) HZ2 TRP 72 + HG3 GLN 71 OK 12 96 - 12 - 2622/1.8=2, 2632/2.5=2, 2631/3.9=2, 193/5.0=2...(6) H ARG 103 + HG3 GLN 371 OK 11 100 - 11 - 225/4.8=2, 2622/1.8=2, 2631/3.9=1, 2341/2.5=1 H ARG 103 + HG3 GLN 71 OK 10 100 - 10 - 225/5.0=2, 2622/1.8=2, 2631/3.9=1, 2341/2.5=1 QE PHE 47 - HG3 GLN 371 poor 10 90 - 11 - 2622/1.8=2, 2631/3.9=2, 2632/2.5=2, 98/7.8=1...(6) QE PHE 47 - HG3 GLN 71 lone 9 90 - 10 - 2622/1.8=2, 2631/3.9=1, 98/7.9=1, 2632/2.5=1 H TRP 72 - QG GLN 382 lone 7 99 - 7 - 4.6/2628=1 H TRP 72 - QG GLN 82 lone 7 99 - 7 - 4.6/2628=1 QE PHE 47 - QG GLN 82 lone 2 90 - 2 - QE PHE 47 - QG GLN 382 lone 2 90 - 2 - HZ2 TRP 72 - QG GLN 382 lone 2 95 - 2 - HZ2 TRP 72 - QG GLN 82 lone 2 95 - 2 - H ARG 103 - QG GLN 382 lone 1 100 - 1 - H ARG 103 - QG GLN 82 lone 1 100 - 1 - H ILE 100 - QG GLN 382 lone 1 98 - 1 - H ILE 100 - QG GLN 82 lone 1 98 - 1 - Peak 2627 from c13no.peaks (7.88, 2.45, 34.75 ppm; 3.71 A): 3 out of 24 assignments used, quality = 0.99: HE21 GLN 71 + HG3 GLN 71 OK 95 95 - 100 - 3.5=100 HE21 GLN 71 + HG3 GLN 371 OK 68 95 - 72 - 2623/1.8=12, 1.7/2625=11, 269=11, ~2621=9...(26) H GLN 82 + QG GLN 82 OK 47 65 - 72 - 4.3=62, 2.9/305=8, 338/4.5=6, 339/7.1=2...(7) H GLU 85 - QG GLN 382 OK 29 100 - 29 - 1086/2.1=7, 356/4.4=6, 385/3.4=5, 355/7.6=2...(10) H GLU 85 - QG GLN 82 OK 27 100 - 28 - 1086/2.1=6, 356/4.5=6, 385/3.3=5, 355/7.5=2...(8) H GLN 82 - QG GLN 382 OK 22 65 - 34 - 338/4.4=5, 1056=4, 341/3.4=4, ~306=2...(13) H ALA 43 - HG3 GLN 371 poor 9 87 - 10 - 693/6.4=4, 2623/1.8=2, ~1628=2 HE21 GLN 71 - QG GLN 382 lone 9 94 - 9 - 269=2, 1.7/2625=1 HE21 GLN 71 - QG GLN 82 lone 8 94 - 9 - 269=1, 1.7/2625=1 H ALA 43 - HG3 GLN 71 lone 8 87 - 9 - 693/6.8=3, 2623/1.8=2, ~1628=2 H VAL 119 - HG3 GLN 371 lone 5 65 - 8 - 4.9/2617=2, 4.9/2617=2, 1308=2 H VAL 119 - HG3 GLN 71 lone 5 65 - 8 - 4.9/2617=2, 4.9/2617=2, 1308=2 H GLN 82 - HG3 GLN 371 lone 5 65 - 7 - H GLN 82 - HG3 GLN 71 lone 4 65 - 6 - H ALA 43 - QG GLN 382 lone 4 86 - 5 - H ALA 43 - QG GLN 82 lone 4 86 - 4 - H GLU 85 - HG3 GLN 371 lone 3 100 - 3 - H GLU 85 - HG3 GLN 71 lone 3 100 - 3 - H ALA 42 - QG GLN 382 lone 2 100 - 2 - H ALA 42 - QG GLN 82 lone 2 100 - 2 - H VAL 119 - QG GLN 382 lone 2 65 - 3 - H VAL 119 - QG GLN 82 lone 2 65 - 3 - H ALA 42 - HG3 GLN 371 lone 2 100 - 2 - H ALA 42 - HG3 GLN 71 lone 2 100 - 2 - Peak 2628 from c13no.peaks (8.32, 2.45, 34.75 ppm; 3.72 A): 4 out of 12 assignments used, quality = 0.90: H GLN 71 + HG3 GLN 71 OK 65 92 - 71 - 5.0=41, 2624/1.8=18, 275/2.5=12, 3.0/1348=8...(10) H GLN 71 + HG3 GLN 371 OK 65 92 - 71 - 2624/1.8=18, 272=14, 2629/2.5=10, 2630/3.9=8...(22) H ARG 74 + HG3 GLN 371 OK 11 65 - 17 - 2610/7.0=2, 289/7.6=2, 291/5.2=2, 2647/7.6=2...(9) H ARG 74 + HG3 GLN 71 OK 11 65 - 16 - 2610/6.9=2, 2098/6.7=2, 7.5/2626=2, 289/8.1=2...(9) H GLN 71 - QG GLN 382 lone 9 91 - 10 - 272=2, 276/2.1=1, 3026/8.8=1 H GLN 71 - QG GLN 82 lone 9 91 - 10 - 272=2, 276/2.1=1, 3026/8.5=1 H ARG 74 - QG GLN 82 lone 2 65 - 4 - H ARG 74 - QG GLN 382 lone 2 65 - 3 - H TYR 52 - HG3 GLN 371 lone 2 65 - 3 - H TYR 52 - HG3 GLN 71 lone 2 65 - 2 - H TYR 52 - QG GLN 382 lone 1 65 - 1 - H TYR 52 - QG GLN 82 lone 1 65 - 1 - Peak 2629 from c13no.peaks (8.32, 2.14, 28.91 ppm; 3.70 A): 2 out of 8 assignments used, quality = 0.99: H GLN 71 + QB GLN 71 OK 98 98 - 100 - 3.3=100 H GLN 71 + QB GLN 371 OK 72 98 - 74 - 2624/2.5=15, 2630/2.5=11, 2628/2.5=11, 275=10...(33) H GLN 71 - HB3 GLN 364 OK 16 87 - 19 - 271/3.0=2, 275=2, 3.0/220=1, 286/5.4=1...(6) H GLN 71 - HB3 GLN 64 OK 15 87 - 17 - 271/3.0=2, 275=2, 3.0/220=1, 5.0/2611=1...(6) H TYR 52 - HB3 GLN 364 poor 7 67 - 11 - 4.6/2048=1, 4.6/2043=1 H TYR 52 - HB3 GLN 64 lone 7 67 - 10 - 4.6/2048=1, 4.6/2043=1 H TYR 52 - QB GLN 371 lone 4 81 - 5 - H TYR 52 - QB GLN 71 lone 4 81 - 4 - Peak 2630 from c13no.peaks (8.32, 3.98, 59.02 ppm; 3.57 A): 2 out of 8 assignments used, quality = 0.99: H GLN 71 + HA GLN 71 OK 98 98 - 100 - 3.0=100 H GLN 71 + HA GLN 371 OK 60 98 - 62 - 219=10, 2624/3.9=10, 2629/2.5=9, 225/3.6=8...(21) H GLN 71 - HA GLN 382 lone 3 56 - 6 - 276/2.5=1, 2628/3.4=1 H GLN 71 - HA GLN 82 lone 3 56 - 6 - 2628/3.3=1, 276/2.5=1 H TYR 52 - HA GLN 371 lone 2 81 - 3 - H TYR 52 - HA GLN 71 lone 2 81 - 3 - H TYR 52 - HA GLN 382 lone 1 41 - 2 - H TYR 52 - HA GLN 82 lone 1 41 - 2 - Peak 2631 from c13no.peaks (7.36, 3.98, 59.02 ppm; 4.37 A): 2 out of 24 assignments used, quality = 0.98: H TRP 72 + HA GLN 71 OK 95 95 - 100 - 3.6=100 H TRP 72 + HA GLN 371 OK 56 95 - 59 - 225/3.0=12, 4.6/2630=9, 5.5/221=7, 4.0/220=6...(18) HZ2 TRP 72 - HA GLN 71 OK 25 99 - 25 - 198/8.6=3, 2640/6.0=2, 193/3.0=2, 2645/6.0=2...(12) HZ2 TRP 72 - HA GLN 371 OK 23 99 - 23 - 198/8.4=4, 193/3.0=2, 2645/6.2=2, 2640/6.2=2...(10) QE PHE 47 - HA GLN 371 OK 21 97 - 21 - 98/6.0=3, 193/3.0=2, 91/8.9=2, 311/8.6=2...(9) QE PHE 47 - HA GLN 71 OK 19 97 - 20 - 98/5.7=3, 193/3.0=2, 311/8.5=2, 312/8.5=2...(7) H ARG 103 - HA GLN 371 OK 17 100 - 17 - 225/3.0=3, ~220=1, 2632/2.5=1, 2622/3.9=1...(6) H ARG 103 - HA GLN 71 OK 17 100 - 17 - 225/3.0=3, ~220=1, 2632/2.5=1, 227/5.3=1...(6) H ILE 100 - HA GLN 371 OK 15 100 - 15 - 225/3.0=2, 2622/3.9=2, 2626/3.9=2, 2632/2.5=1 H ILE 100 - HA GLN 71 OK 15 100 - 15 - 225/3.0=2, 2622/3.9=2, 2626/3.9=1, 2632/2.5=1 H GLU 67 - HA GLN 371 OK 14 60 - 24 - ~2481=4, ~220=3, ~2253=3, ~2482=3...(9) H GLU 67 - HA GLN 71 OK 14 60 - 23 - ~2481=4, ~2253=3, ~2482=3, ~220=3...(9) H TRP 72 - HA GLN 382 lone 2 52 - 5 - H TRP 72 - HA GLN 82 lone 2 52 - 4 - QE PHE 47 - HA GLN 382 lone 1 55 - 2 - QE PHE 47 - HA GLN 82 lone 1 55 - 2 - HZ2 TRP 72 - HA GLN 382 lone 1 58 - 2 - HZ2 TRP 72 - HA GLN 82 lone 1 58 - 2 - H ILE 100 - HA GLN 382 lone 1 59 - 1 - H ARG 103 - HA GLN 382 lone 1 59 - 1 - H ARG 103 - HA GLN 82 lone 1 59 - 1 - H ILE 100 - HA GLN 82 lone 1 59 - 1 - H GLU 67 - HA GLN 382 lone 0 29 - 1 - H GLU 67 - HA GLN 82 lone 0 29 - 1 - Peak 2632 from c13no.peaks (7.36, 2.14, 28.91 ppm; 3.57 A): 5 out of 24 assignments used, quality = 0.90: H TRP 72 + QB GLN 71 OK 67 85 - 79 - 4.0=69, 225/3.3=8, 2622/2.5=6, 2626/2.5=6...(9) H TRP 72 + QB GLN 371 OK 40 85 - 47 - 225/3.3=7, 4.6/2629=5, 3.6/220=5, 2622/2.5=5...(18) HZ2 TRP 72 + HB3 GLN 364 OK 23 91 - 26 - 188/3.0=6, 189/1.8=4, ~201=3, 2338/3.0=3...(7) HZ2 TRP 72 + HB3 GLN 64 OK 22 91 - 24 - 188/3.0=6, 189/1.8=4, ~201=3, 2338/3.0=3...(6) HZ2 TRP 72 + QB GLN 71 OK 19 100 - 19 - 198/7.4=3, 2631/2.5=2, 193/3.3=1, 119/7.8=1...(8) HZ2 TRP 72 - QB GLN 371 OK 18 100 - 18 - 198/8.0=2, 2631/2.5=2, 193/3.3=1, 2645/5.9=1...(7) H GLU 67 - HB3 GLN 364 OK 16 63 - 26 - 214/3.0=3, 210/6.7=3, 951=2, 954/6.2=2...(9) QE PHE 47 - HB3 GLN 364 OK 16 90 - 18 - 319/6.7=3, 315/6.2=2, 2342/1.8=2, 2338/3.0=2...(8) QE PHE 47 - QB GLN 371 OK 15 100 - 15 - 98/5.2=2, 2631/2.5=1, 193/3.3=1, 311/7.9=1...(7) H GLU 67 - QB GLN 371 OK 15 76 - 20 - ~2481=2, ~220=2, ~2253=1, ~2482=1...(6) H GLU 67 - QB GLN 71 OK 14 76 - 19 - ~2481=2, ~220=1, ~2253=1, ~2482=1...(7) QE PHE 47 - HB3 GLN 64 OK 14 90 - 15 - 319/7.1=2, 2338/3.0=2, 2342/1.8=2, 2387/6.0=2...(7) H GLU 67 - HB3 GLN 64 OK 14 63 - 22 - 214/3.0=3, 951=2, 210/8.2=2, 2387/6.0=2...(7) QE PHE 47 - QB GLN 71 OK 14 100 - 14 - 98/6.0=2, 2631/2.5=1, 193/3.3=1, 311/8.2=1...(6) H ARG 103 - QB GLN 371 OK 10 99 - 10 - 225/3.3=2, 2631/2.5=1 H TRP 72 - HB3 GLN 364 OK 10 72 - 15 - 2342/1.8=3, 2338/3.0=3, 2354/3.0=1, 4.6/2629=1 H ARG 103 - QB GLN 71 lone 10 99 - 10 - 225/3.3=2, 2631/2.5=1 H ILE 100 - QB GLN 371 lone 10 100 - 10 - 225/3.3=1, 2622/2.5=1, 2626/2.5=1 H TRP 72 - HB3 GLN 64 poor 10 72 - 14 - 2342/1.8=3, 2338/3.0=2, 2354/3.0=1, 4.6/2629=1 H ILE 100 - QB GLN 71 lone 10 100 - 9 - 225/3.3=1, 2622/2.5=1, 2626/2.5=1 H ILE 100 - HB3 GLN 364 lone 3 90 - 4 - H ILE 100 - HB3 GLN 64 lone 3 90 - 3 - H ARG 103 - HB3 GLN 364 lone 3 87 - 3 - H ARG 103 - HB3 GLN 64 lone 2 87 - 3 - Peak 2633 from c13no.peaks (1.61, 2.76, 28.49 ppm; 4.15 A): 4 out of 16 assignments used, quality = 0.90: QB ALA 43 + HB3 TRP 372 OK 63 100 - 63 - 1632/3.0=19, 1630/1.8=13, 223/3.9=10, 1629=8...(17) QB ALA 43 + HB3 TRP 72 OK 62 100 - 62 - 1632/3.0=19, 1630/1.8=13, 223/3.8=10, 1629=7...(16) QG ARG 74 + HB3 TRP 72 OK 18 63 - 29 - 8.6=11, 4.1/993=8, 6.2/750=6, 7.6/2634=2 QG ARG 48 + HB3 TRP 372 OK 16 100 - 16 - 4.3/745=2, 2635/1.8=2, 223/3.9=2, 125/4.1=2...(9) QG ARG 48 - HB3 TRP 72 OK 16 100 - 16 - 4.3/745=2, 2635/1.8=2, 223/3.8=2, 125/4.2=2...(9) QG ARG 74 - HB3 TRP 372 OK 15 63 - 25 - 4.1/993=8, 6.2/750=6, 8.8/231=2, 8.6/232=2...(6) QB ALA 95 - HB3 TRP 372 OK 15 100 - 15 - 2635/1.8=2, 1713=2, 4.6/3343=1, 223/3.9=1 QB ALA 95 - HB3 TRP 72 OK 14 100 - 14 - 2635/1.8=2, 1713=2, 4.6/3343=1, 223/3.8=1 HG LEU 45 - HB3 TRP 372 OK 12 100 - 12 - 223/3.9=2, 2635/1.8=2, 8.1/2643=1, 2.1/2634=1 HG LEU 45 - HB3 TRP 72 OK 11 100 - 11 - 223/3.8=2, 2635/1.8=1, 8.1/2643=1 HG2 LYS 80 - HB3 TRP 372 lone 4 99 - 4 - 2885/6.6=1 HG2 LYS 80 - HB3 TRP 72 lone 4 99 - 4 - QG ARG 66 - HB3 TRP 372 lone 4 76 - 5 - QG ARG 66 - HB3 TRP 72 lone 3 76 - 5 - ?HB3 LEU 73 - HB3 TRP 372 lone 0 46 - 1 - ?HB3 LEU 73 - HB3 TRP 72 lone 0 46 - 1 - Peak 2634 from c13no.peaks (0.79, 2.76, 28.49 ppm; 5.27 A): 2 out of 10 assignments used, quality = 0.94: HG LEU 73 + HB3 TRP 372 OK 77 100 - 78 - 754/4.3=16, 2636/1.8=14, 5.3/750=12, 1909/6.7=10...(19) HG LEU 73 + HB3 TRP 72 OK 74 100 - 74 - 7.6=34, 754/4.2=15, 2636/1.8=13, 5.4/993=9...(15) ?HB3 LEU 73 - HB3 TRP 372 OK 19 98 - 20 - 2636/1.8=4, 754/4.3=3, 236/6.0=2, 1003/7.8=2...(7) QD2 LEU 93 - HB3 TRP 372 OK 18 99 - 19 - 3276/8.2=5, 2636/1.8=3, 754/4.3=2, 236/6.0=2...(6) ?HB3 LEU 73 - HB3 TRP 72 OK 18 98 - 18 - 2636/1.8=4, 754/4.2=3, 1003/7.7=2, 236/6.0=2...(7) QD2 LEU 93 - HB3 TRP 72 OK 17 99 - 17 - 3276/8.9=4, 2636/1.8=3, 754/4.2=2, 236/6.0=2 QD1 LEU 45 - HB3 TRP 372 OK 11 57 - 20 - 7.4/2633=4, 7.0/2643=3, 2.1/2633=2, ~2635=2...(6) QD1 LEU 45 - HB3 TRP 72 OK 11 57 - 19 - 7.4/2633=4, 7.0/2643=3, 2.1/2633=2, ~2635=2 QD1 LEU 89 - HB3 TRP 372 lone 3 68 - 4 - QD1 LEU 89 - HB3 TRP 72 lone 3 68 - 4 - Peak 2635 from c13no.peaks (1.62, 3.32, 28.49 ppm; 4.72 A): 8 out of 16 assignments used, quality = 0.94: QB ALA 43 + HB2 TRP 372 OK 65 97 - 67 - 1632/3.0=22, 223/3.9=13, 2633/1.8=11, 1630=11...(18) QB ALA 43 + HB2 TRP 72 OK 64 97 - 66 - 1632/3.0=21, 223/3.8=12, 2633/1.8=11, 1630=11...(18) QG ARG 48 + HB2 TRP 372 OK 16 100 - 16 - 2633/1.8=3, 223/3.9=2, 125/4.1=2, 258/5.3=2...(7) QG ARG 48 + HB2 TRP 72 OK 15 100 - 15 - 2633/1.8=3, 223/3.8=2, 125/4.2=2, 258/5.2=2...(7) QB ALA 95 + HB2 TRP 372 OK 12 99 - 12 - 2633/1.8=3, 223/3.9=2, ~1114=1, 125/4.1=1 HG LEU 45 + HB2 TRP 372 OK 11 100 - 11 - 223/3.9=2, 2633/1.8=2, 8.9/1630=2, 125/4.1=1...(6) QB ALA 95 + HB2 TRP 72 OK 11 99 - 11 - 2633/1.8=2, 223/3.8=2, ~1114=1, 125/4.2=1 HG LEU 45 + HB2 TRP 72 OK 11 100 - 11 - 223/3.8=2, 2633/1.8=2, 8.9/1630=2, 258/5.2=1...(6) HG2 LYS 80 - HB2 TRP 372 lone 4 100 - 4 - 2885/6.6=2 HG2 LYS 80 - HB2 TRP 72 lone 4 100 - 4 - 2885/7.3=1 QG ARG 66 - HB2 TRP 372 lone 3 63 - 5 - QG ARG 66 - HB2 TRP 72 lone 3 63 - 5 - QG ARG 46 - HB2 TRP 372 lone 2 63 - 3 - QG ARG 46 - HB2 TRP 72 lone 2 63 - 2 - ?HB3 LEU 73 - HB2 TRP 372 lone 0 46 - 1 - ?HB3 LEU 73 - HB2 TRP 72 lone 0 46 - 1 - Peak 2636 from c13no.peaks (0.78, 3.32, 28.49 ppm; 5.34 A): 2 out of 6 assignments used, quality = 0.93: HG LEU 73 + HB2 TRP 372 OK 76 99 - 77 - 754/4.3=16, 2634/1.8=13, 5.4/2647=11, 1909/6.7=10...(20) HG LEU 73 + HB2 TRP 72 OK 73 99 - 73 - 7.6=35, 754/4.2=15, 2634/1.8=12, 5.4/2647=10...(14) ?HB3 LEU 73 - HB2 TRP 372 OK 20 97 - 20 - 2634/1.8=4, 754/4.3=3, 1003/7.8=2, 209/4.1=2...(8) ?HB3 LEU 73 - HB2 TRP 72 OK 18 97 - 18 - 2634/1.8=3, 754/4.2=3, 1003/7.7=2, 209/4.2=2...(7) QD2 LEU 93 - HB2 TRP 372 OK 16 95 - 16 - 3276/8.2=5, 2634/1.8=3, 754/4.3=2, 236/6.0=2...(6) QD2 LEU 93 - HB2 TRP 72 OK 14 95 - 15 - 3276/8.9=4, 2634/1.8=3, 754/4.2=2, 236/6.0=2 Peak 2637 from c13no.peaks (3.13, 2.76, 28.49 ppm; 4.86 A): 4 out of 6 assignments used, quality = 0.93: HA CYS 69 + HB3 TRP 372 OK 65 97 - 67 - 2553=21, 2537/3.9=15, 2536/1.8=14, 123/4.1=12...(17) HA CYS 69 + HB3 TRP 72 OK 64 97 - 66 - 2553=21, 2537/3.8=15, 2536/1.8=14, 123/4.2=11...(17) HD3 ARG 108 + HB3 TRP 372 OK 27 87 - 31 - 2638/1.8=7, 3653/4.3=5, 123/4.1=4, 3652/7.8=4...(12) HD3 ARG 108 + HB3 TRP 72 OK 26 87 - 30 - 2638/1.8=6, 3653/4.2=5, 3652/7.7=4, 123/4.2=4...(13) HB2 PHE 92 - HB3 TRP 372 lone 5 71 - 8 - 3238/6.7=2, 247/3.9=1, 3234/6.6=1 HB2 PHE 92 - HB3 TRP 72 lone 5 71 - 7 - 3238/7.0=2, 247/3.9=1 Peak 2638 from c13no.peaks (3.13, 3.32, 28.49 ppm; 4.98 A): 4 out of 4 assignments used, quality = 0.91: HA CYS 69 + HB2 TRP 372 OK 58 90 - 64 - 2553/1.8=17, 2537/3.9=15, 123/4.1=13, 2536=12...(15) HA CYS 69 + HB2 TRP 72 OK 56 90 - 63 - 2553/1.8=17, 2537/3.8=15, 2536=12, 123/4.2=12...(15) HD3 ARG 108 + HB2 TRP 372 OK 30 95 - 32 - 2637/1.8=6, 3653/4.3=5, 3652/7.8=4, 123/4.1=4...(12) HD3 ARG 108 + HB2 TRP 72 OK 27 95 - 29 - 2637/1.8=5, 3653/4.2=5, 3652/7.7=5, 123/4.2=4...(11) Peak 2639 from c13no.peaks (7.15, 2.76, 28.49 ppm; 4.41 A): 2 out of 2 assignments used, quality = 0.77: HD1 TRP 72 + HB3 TRP 72 OK 60 60 - 100 - 3.8=100 HD1 TRP 72 + HB3 TRP 372 OK 43 60 - 72 - 2644/1.8=16, 3.8/232=13, 316/4.3=12, 4.5/231=11...(17) Peak 2640 from c13no.peaks (7.35, 2.76, 28.49 ppm; 3.89 A): 4 out of 10 assignments used, quality = 1.00: H TRP 72 + HB3 TRP 72 OK 97 99 - 98 - 3.9=96, 229/1.8=15, 4.5/750=9, 6.0/124=7...(21) H TRP 72 + HB3 TRP 372 OK 73 99 - 74 - 228=14, 3.0/231=12, 229/1.8=12, 3.9/232=10...(27) HZ2 TRP 72 + HB3 TRP 72 OK 53 95 - 56 - 6.5=21, 4.3/214=10, 5.0/124=9, 5.0/220=6...(11) HZ2 TRP 72 + HB3 TRP 372 OK 47 95 - 50 - 4.3/214=8, 5.0/2639=6, 5.0/124=6, 2645/1.8=5...(16) H ARG 103 - HB3 TRP 372 OK 15 100 - 15 - 228=2, 229/1.8=2, 227/3.0=2, 315/4.3=2 H ILE 100 - HB3 TRP 372 OK 15 97 - 15 - 228=2, 229/1.8=2, 227/3.0=2, 315/4.3=1 H ARG 103 - HB3 TRP 72 OK 14 100 - 14 - 228=2, 229/1.8=2, 227/3.0=2, 315/4.2=2 H ILE 100 - HB3 TRP 72 OK 14 97 - 14 - 228=2, 229/1.8=2, 227/3.0=2, 315/4.2=1 QE PHE 47 - HB3 TRP 372 OK 11 89 - 13 - 4.4/1976=2, 6.7/745=1 QE PHE 47 - HB3 TRP 72 OK 11 89 - 12 - 4.4/1976=2 Peak 2641 from c13no.peaks (8.00, 2.76, 28.49 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: H LEU 73 + HB3 TRP 72 OK 99 99 - 100 - 4.2=100 H LEU 73 + HB3 TRP 372 OK 82 99 - 83 - 750=19, 3.6/231=13, 317/3.0=12, 316/3.9=12...(26) H ARG 108 - HB3 TRP 372 OK 16 89 - 18 - 2646/1.8=3, 1250/8.2=2, 6.2/2637=2, 1854/6.0=1...(9) H ARG 108 - HB3 TRP 72 OK 14 89 - 15 - 2646/1.8=2, 1250/8.6=2, 6.2/2637=2, 1854/6.0=1 H ARG 124 - HB3 TRP 372 lone 9 100 - 8 - 2646/1.8=2 H ARG 124 - HB3 TRP 72 lone 8 100 - 8 - 2646/1.8=2 H ARG 78 - HB3 TRP 372 lone 6 65 - 9 - 1021=1, 4.6/1030=1 H CYS 49 - HB3 TRP 372 lone 5 63 - 9 - 4.6/745=2, 4.3/2633=1 H ARG 78 - HB3 TRP 72 lone 5 65 - 8 - 1021=1 H CYS 49 - HB3 TRP 72 lone 5 63 - 8 - 4.6/745=2, 4.3/2633=1 Peak 2642 from c13no.peaks (8.34, 2.76, 28.49 ppm; 5.25 A): 3 out of 4 assignments used, quality = 0.97: H ARG 74 + HB3 TRP 372 OK 77 95 - 82 - 993=20, 2647/1.8=18, 289/4.3=17, 4.6/750=14...(23) H ARG 74 + HB3 TRP 72 OK 72 95 - 77 - 7.7=32, 2647/1.8=18, 289/4.2=18, 1001/7.0=8...(19) H GLN 71 + HB3 TRP 72 OK 44 60 - 74 - 6.7=49, 4.6/228=13, 7.4/750=8, 6.9/2553=8...(13) H GLN 71 - HB3 TRP 372 OK 39 60 - 65 - 6.2/231=11, 4.6/228=10, 225/3.9=10, 6.7/232=9...(18) Peak 2643 from c13no.peaks (8.40, 2.76, 28.49 ppm; 5.50 A): 6 out of 8 assignments used, quality = 0.69: H ASP 120 + HB3 TRP 372 OK 22 99 - 23 - 4.7/1316=8, 4.6/1307=6, 804=3, 596/1316=2...(6) H ARG 44 + HB3 TRP 372 OK 22 63 - 35 - 3.5/2633=10, 647/3.9=6, 717/6.6=3, 703=2...(12) H ASP 120 + HB3 TRP 72 OK 22 99 - 22 - 4.7/1316=7, 4.6/1307=6, 804=3, 596/1316=2...(6) H ARG 44 + HB3 TRP 72 OK 20 63 - 32 - 3.5/2633=10, 647/3.8=6, 703=2, 4.7/695=2...(9) H ARG 48 + HB3 TRP 372 OK 10 63 - 17 - 4.6/1976=4, 745=4, 4.6/676=3, 4.3/2633=2 H ARG 48 + HB3 TRP 72 OK 10 63 - 16 - 4.6/1976=4, 745=3, 4.6/676=3, 4.3/2633=2 H ALA 55 - HB3 TRP 72 lone 4 100 - 4 - 812/7.3=1 H ALA 55 - HB3 TRP 372 lone 4 100 - 4 - 812/6.6=1 Peak 2644 from c13no.peaks (7.15, 3.32, 28.49 ppm; 4.47 A): 2 out of 2 assignments used, quality = 0.77: HD1 TRP 72 + HB2 TRP 72 OK 60 60 - 100 - 3.8=100 HD1 TRP 72 + HB2 TRP 372 OK 43 60 - 72 - 2639/1.8=17, 3.8/232=13, 316/4.3=12, 4.5/228=11...(17) Peak 2645 from c13no.peaks (7.35, 3.32, 28.49 ppm; 4.01 A): 4 out of 10 assignments used, quality = 1.00: H TRP 72 + HB2 TRP 72 OK 99 99 - 100 - 3.9=100 H TRP 72 + HB2 TRP 372 OK 74 99 - 74 - 229=13, 228/1.8=12, 3.0/228=12, 3.9/232=10...(24) HZ2 TRP 72 + HB2 TRP 72 OK 52 95 - 55 - 6.5=23, 4.3/212=12, 5.0/122=11, 2640/1.8=6...(10) HZ2 TRP 72 + HB2 TRP 372 OK 49 95 - 52 - 4.3/212=9, 5.0/2644=7, 5.0/122=7, 2640/1.8=5...(16) H ILE 100 - HB2 TRP 372 OK 17 97 - 17 - 229=2, 4.9/2729=2, 228/1.8=2, 227/3.0=2 H ARG 103 - HB2 TRP 372 OK 16 100 - 16 - 229=2, 228/1.8=2, 227/3.0=2, 315/4.3=2 H ILE 100 - HB2 TRP 72 OK 16 97 - 16 - 229=2, 4.9/2729=2, 228/1.8=2, 227/3.0=2 H ARG 103 - HB2 TRP 72 OK 14 100 - 14 - 229=2, 228/1.8=2, 227/3.0=2, 315/4.2=2 QE PHE 47 - HB2 TRP 372 lone 8 89 - 9 - 2640/1.8=1 QE PHE 47 - HB2 TRP 72 lone 8 89 - 9 - 2640/1.8=1 Peak 2646 from c13no.peaks (8.00, 3.32, 28.49 ppm; 4.35 A): 2 out of 10 assignments used, quality = 1.00: H LEU 73 + HB2 TRP 72 OK 99 99 - 100 - 4.2=100 H LEU 73 + HB2 TRP 372 OK 80 99 - 81 - 750/1.8=18, 317/3.0=13, 316/3.9=13, 3.6/228=12...(23) H ARG 108 - HB2 TRP 372 OK 17 89 - 19 - 2641/1.8=3, 6.2/2638=2, 1250/8.2=2, 1854/6.0=1...(9) H ARG 108 - HB2 TRP 72 OK 14 89 - 16 - 2641/1.8=2, 6.2/2638=2, 1250/8.6=2, 1854/6.0=1 H ARG 124 - HB2 TRP 372 OK 12 100 - 12 - 2641/1.8=1, 3.6/1220=1, 1854/6.0=1, 4.0/4030=1 H ARG 124 - HB2 TRP 72 OK 12 100 - 11 - 2641/1.8=1, 3.6/1220=1, 1854/6.0=1 H CYS 49 - HB2 TRP 372 lone 4 63 - 6 - 4.3/2635=2 H CYS 49 - HB2 TRP 72 lone 3 63 - 5 - 4.3/2635=1 H ARG 78 - HB2 TRP 372 lone 3 65 - 4 - 1021/1.8=1 H ARG 78 - HB2 TRP 72 lone 2 65 - 4 - 1021/1.8=1 Peak 2647 from c13no.peaks (8.34, 3.32, 28.49 ppm; 5.23 A): 2 out of 4 assignments used, quality = 0.93: H ARG 74 + HB2 TRP 372 OK 75 98 - 77 - 993/1.8=18, 289/4.3=17, 4.6/2646=10, 1001/6.7=9...(21) H ARG 74 + HB2 TRP 72 OK 74 98 - 75 - 7.7=31, 289/4.2=18, 993/1.8=17, 1001/7.0=8...(16) H ARG 48 - HB2 TRP 372 poor 9 60 - 14 - 745/1.8=3, 4.3/2635=2, 289/4.3=2, 1855/6.0=1...(6) H ARG 48 - HB2 TRP 72 poor 8 60 - 13 - 745/1.8=3, 4.3/2635=2, 289/4.2=2, 1855/6.0=1...(6) Peak 2648 from c13no.peaks (1.77, 3.23, 57.48 ppm; 4.72 A): 5 out of 32 assignments used, quality = 0.96: QE MET 83 + HA LEU 373 OK 53 100 - 53 - 2937/4.0=17, 1635/4.0=12, 1641=5, 2937/238=4...(17) QE MET 83 + HA LEU 73 OK 50 100 - 51 - 2937/4.0=16, 1635/4.0=12, 1641=4, 2937/1783=3...(17) HB3 ARG 74 + HA LEU 73 OK 46 71 - 65 - 5.9=51, 7.0/238=7, 996/3.6=4, 7.0/1922=4...(10) HB2 LEU 86 + HA LEU 373 OK 45 99 - 45 - 3.1/2650=19, 1782/4.0=4, 3.1/4008=3, 1921/4.0=3...(14) HB2 LEU 86 + HA LEU 73 OK 44 99 - 44 - 3.1/2650=19, 1782/4.0=4, 3.1/4008=3, 1921/4.0=3...(14) QB LEU 84 - HA LEU 373 OK 40 89 - 46 - 2938/4.0=14, 2939/4.0=7, 7.7/2650=6, 2938/238=4...(12) QB LEU 84 - HA LEU 73 OK 39 89 - 44 - 2938/4.0=14, 2939/4.0=7, 7.7/2650=5, ~1933=4...(12) HB3 ARG 74 - HA LEU 373 OK 34 71 - 48 - 4.0/1855=10, 7.0/238=7, 7.0/237=4, 7.5/235=4...(20) HB2 ARG 108 - HA LEU 373 OK 31 98 - 31 - 3659/3.6=6, ~3653=3, ~3656=3, ~318=3...(10) HB2 ARG 108 - HA LEU 73 OK 29 98 - 30 - 3659/3.6=6, ~3653=3, ~3656=3, ~318=3...(9) HG2 ARG 70 - HA LEU 373 OK 29 63 - 46 - 2608/3.6=8, 3.8/214=6, 1.8/2588=6, 2.5/2584=5...(20) HG2 ARG 70 - HA LEU 73 OK 28 63 - 45 - 2608/3.6=8, 3.8/214=6, 1.8/2588=6, 2.5/2584=5...(19) HB2 LEU 62 - HA LEU 373 OK 24 83 - 29 - 3.1/237=4, 152/4.0=2, ~242=2, ~2261=2...(14) HB2 LEU 62 - HA LEU 73 OK 23 83 - 28 - 3.1/237=4, ~242=2, 152/4.0=2, ~2261=2...(14) HG3 PRO 109 - HA LEU 373 OK 20 73 - 27 - ~319=4, ~1905=2, ~3709=2, 996/3.6=2...(13) HG3 PRO 109 - HA LEU 73 OK 19 73 - 26 - ~319=4, ~1905=2, ~3709=2, 996/3.6=2...(12) HB2 LEU 45 - HA LEU 373 OK 16 89 - 18 - 4.0/682=3, 1897/3.0=1, 6.9/237=1, 4.6/661=1...(6) HB2 LEU 45 - HA LEU 73 OK 15 89 - 17 - 4.0/682=3, 1897/3.0=1, 6.9/237=1, 4.6/661=1 HG3 ARG 103 - HA LEU 373 OK 11 60 - 19 - 3.0/449=2, 3.8/445=1, 4.8/1853=1, 1.8/3547=1...(8) HG3 ARG 103 - HA LEU 73 OK 11 60 - 18 - 3.0/449=2, 3.8/445=1, 4.8/1853=1, 1.8/3547=1...(8) QB ARG 48 - HA LEU 373 OK 11 97 - 11 - 3.2/1855=2, 1991/3.6=1 HB3 GLU 53 - HA LEU 73 OK 11 87 - 12 - 2081/3.0=2, ~2082=1, ~2582=1, ~2078=1 HB3 GLU 53 - HA LEU 373 OK 10 87 - 12 - 2081/3.0=1, ~2078=1, ~2082=1 QB ARG 48 - HA LEU 73 OK 10 97 - 10 - 3.2/1855=2, 1991/3.6=1 HB3 ARG 124 - HA LEU 373 poor 9 68 - 14 - 4.0/1854=2, 3.0/574=2, 4050=2, 1.8/578=1...(7) HB3 ARG 124 - HA LEU 73 poor 9 68 - 13 - 4.0/1854=2, 3.0/574=2, 4050=1, 1.8/578=1 HG3 ARG 123 - HA LEU 373 lone 8 83 - 10 - 5.2/1854=2 HG3 ARG 123 - HA LEU 73 lone 8 83 - 10 - 5.2/1854=2 HG2 ARG 78 - HA LEU 373 lone 7 100 - 7 - HG2 ARG 78 - HA LEU 73 lone 6 100 - 6 - HB3 GLU 41 - HA LEU 373 lone 5 76 - 6 - 7.7/694=2 HB3 GLU 41 - HA LEU 73 lone 5 76 - 6 - 7.7/694=2 Peak 2649 from c13no.peaks (0.97, 3.23, 57.48 ppm; 4.14 A): 3 out of 10 assignments used, quality = 0.95: ?HB3 LEU 73 + HA LEU 373 OK 75 100 - 75 - 1894/4.0=18, 1911/3.0=18, 1906/2.9=16, 1899=14...(17) ?HB3 LEU 73 + HA LEU 73 OK 73 100 - 73 - 1894/4.0=18, 1911/3.0=18, 1906/3.0=16, 1899=14...(16) HG LEU 65 + HA LEU 373 OK 28 100 - 28 - 2375/4.0=4, 1900/3.0=4, 753/2.9=2, 1780/4.0=2...(11) HG LEU 65 - HA LEU 73 OK 28 100 - 27 - 2375/4.0=4, 1900/3.0=4, 753/3.0=2, 1780/4.0=2...(11) QD2 LEU 68 - HA LEU 373 OK 24 100 - 24 - 2483=3, 753/2.9=3, 1900/3.0=2, ~200=1...(10) QD2 LEU 68 - HA LEU 73 OK 23 100 - 23 - 2483=3, 753/3.0=3, 1900/3.0=2, ~200=1...(8) QD2 LEU 87 - HA LEU 373 OK 21 65 - 32 - 3134/4.0=9, 3110/4.0=6, 6.9/2650=5, 3134/238=3...(9) QD2 LEU 87 - HA LEU 73 OK 20 65 - 31 - 3134/4.0=9, 3110/4.0=6, 6.9/2650=5, ~1933=3...(9) QG2 VAL 119 - HA LEU 373 OK 18 97 - 18 - 1900/3.0=2, 1754/3.0=2, 753/2.9=2, 1919/4.0=1...(6) QG2 VAL 119 - HA LEU 73 OK 17 97 - 17 - 1900/3.0=2, 1754/3.0=2, 753/3.0=2, 1919/4.0=1 Peak 2650 from c13no.peaks (0.68, 3.23, 57.48 ppm; 3.95 A): 2 out of 4 assignments used, quality = 0.64: QD1 LEU 86 + HA LEU 373 OK 40 92 - 44 - 3068/4.0=13, 3061=13, 3068/238=4, 2.1/4008=3...(11) QD1 LEU 86 + HA LEU 73 OK 39 92 - 43 - 3068/4.0=13, 3061=13, 225/7.6=3, 2.1/4008=3...(11) ?HB3 LEU 73 - HA LEU 73 lone 1 91 - 1 - ?HB3 LEU 73 - HA LEU 373 lone 1 91 - 1 - Peak 2651 from c13no.peaks (4.14, 1.80, 29.25 ppm; 3.86 A): 2 out of 28 assignments used, quality = 1.00: HA ARG 74 + HB3 ARG 74 OK 99 99 - 100 - 3.0=100 HA ARG 74 + HB3 ARG 374 OK 64 99 - 64 - 1265/2.5=10, 3.4/2665=7, 3.0/2666=7, 2653/3.1=6...(28) HD2 PRO 112 - HB3 ARG 374 OK 31 100 - 31 - 2654/2.5=3, 2652/1.8=3, 2653/3.1=2, 3.0/2666=2...(16) HD2 PRO 112 - HB3 ARG 74 OK 30 100 - 30 - 2654/2.5=3, 2652/1.8=3, 2653/3.2=2, 3.0/2666=2...(16) HA GLU 99 - HB3 GLU 341 OK 16 85 - 19 - ~2936=9, 415/1.8=2, 2.5/28=1, 416/3.0=1 HA GLU 99 - HB3 GLU 41 OK 16 85 - 19 - ~2936=9, 415/1.8=2, 2.5/28=1, 416/3.0=1 HA ALA 102 - HB3 ARG 374 OK 12 99 - 12 - 1589/3.1=3, 1589/4.8=2, 2654/2.5=1, 2652/1.8=1 HA ALA 102 - HB3 ARG 74 OK 12 99 - 12 - 1589/3.2=3, 1589/4.5=2, 2654/2.5=1, 2652/1.8=1 HA GLU 99 - HB3 ARG 374 lone 9 95 - 9 - 2654/2.5=1 HA GLU 99 - HB3 ARG 74 lone 9 95 - 9 - 2654/2.5=1 HA PHE 50 - HB3 ARG 374 lone 6 100 - 6 - 5.8/2672=1 HA PHE 50 - HB3 ARG 74 lone 5 100 - 5 - 5.8/2672=1 HA ARG 74 - HB3 GLU 341 lone 5 91 - 6 - HA ARG 74 - HB3 GLU 41 lone 5 91 - 6 - HA PRO 98 - HB3 ARG 374 lone 3 76 - 4 - HA PRO 98 - HB3 ARG 74 lone 3 76 - 4 - HA GLN 64 - HB3 ARG 374 lone 2 87 - 3 - HA GLN 64 - HB3 ARG 74 lone 2 87 - 3 - HD2 PRO 112 - HB3 GLU 341 lone 2 92 - 2 - HD2 PRO 112 - HB3 GLU 41 lone 2 92 - 2 - HA ALA 102 - HB3 GLU 341 lone 2 91 - 2 - HA ALA 102 - HB3 GLU 41 lone 2 91 - 2 - HA PRO 98 - HB3 GLU 341 lone 2 66 - 3 - HA PRO 98 - HB3 GLU 41 lone 2 66 - 3 - HA PHE 50 - HB3 GLU 341 lone 1 93 - 1 - HA PHE 50 - HB3 GLU 41 lone 1 93 - 1 - HA GLN 64 - HB3 GLU 341 lone 1 76 - 1 - HA GLN 64 - HB3 GLU 41 lone 1 76 - 1 - Peak 2652 from c13no.peaks (4.13, 1.92, 29.25 ppm; 3.82 A): 2 out of 42 assignments used, quality = 1.00: HA ARG 74 + HB2 ARG 74 OK 100 100 - 100 - 3.0=100 HA ARG 74 + HB2 ARG 374 OK 61 100 - 62 - 1265/2.5=10, 3.4/2664=7, 3.0/2666=7, 2651/1.8=7...(25) HD2 PRO 112 - HB3 GLU 413 OK 39 75 - 52 - 549/3.8=7, 3771/1.8=5, 3770/7.4=3, 3.0/3798=3...(32) HD2 PRO 112 - HB3 GLU 113 OK 36 75 - 48 - 8.2=10, 549/4.0=6, 3771/1.8=5, 3.0/3798=3...(24) HD2 PRO 112 - HB2 ARG 374 OK 32 100 - 32 - 2651/1.8=3, 2654/2.5=3, 2653/3.1=2, 2.3/2667=2...(19) HD2 PRO 112 - HB2 ARG 74 OK 31 100 - 31 - 2651/1.8=3, 2654/2.5=3, 2653/3.2=2, 2.3/2667=2...(16) HA ALA 102 - HB2 ARG 374 OK 11 100 - 11 - 1589/3.1=3, 1589/4.8=2, 2654/2.5=1, 2651/1.8=1 HA ALA 102 - HB2 ARG 74 OK 11 100 - 11 - 1589/3.2=3, 1589/4.5=2, 2654/2.5=1, 2651/1.8=1 HA ARG 74 - HB3 GLU 113 poor 8 75 - 11 - 549/4.0=2, 3799/6.3=1 HA ARG 74 - HB3 GLU 413 poor 8 75 - 11 - 549/3.8=2, 3799/6.3=1 HA GLU 99 - HB2 ARG 374 lone 6 85 - 8 - 2654/2.5=1 HA GLU 99 - HB2 ARG 74 lone 6 85 - 7 - 2654/2.5=1 HA GLN 64 - HB3 GLU 413 lone 6 68 - 9 - 1339/2.8=2, 549/3.8=1 HA GLN 64 - HB3 GLU 113 lone 6 68 - 8 - 1339/3.0=1, 549/4.0=1 HA PHE 50 - HB2 ARG 374 lone 5 98 - 5 - HA PHE 50 - HB2 ARG 74 lone 5 98 - 5 - HA GLN 64 - HB2 ARG 374 lone 3 96 - 3 - HA GLN 64 - HB2 ARG 74 lone 3 96 - 3 - HA ALA 102 - HB3 GLU 113 lone 3 75 - 4 - HD2 PRO 112 - HB3 GLU 381 lone 3 86 - 3 - HA ALA 102 - HB3 GLU 413 lone 3 75 - 4 - HD2 PRO 112 - HB3 GLU 81 lone 3 86 - 3 - HA PHE 50 - HB3 GLU 113 lone 3 71 - 4 - HA PHE 50 - HB3 GLU 413 lone 3 71 - 4 - HA GLU 99 - HB3 GLU 113 lone 2 57 - 4 - HA GLU 99 - HB3 GLU 413 lone 2 57 - 4 - HA ARG 74 - HB3 GLU 381 lone 2 86 - 2 - HA ARG 74 - HB3 GLU 81 lone 2 86 - 2 - HA PRO 98 - HB2 ARG 374 lone 1 60 - 2 - HA PRO 98 - HB2 ARG 74 lone 1 60 - 2 - HA GLN 64 - HB3 GLU 381 lone 1 79 - 1 - HA GLN 64 - HB3 GLU 81 lone 1 79 - 1 - HA PRO 98 - HB3 GLU 381 lone 1 46 - 2 - HA PRO 98 - HB3 GLU 81 lone 1 46 - 2 - HA PHE 50 - HB3 GLU 381 lone 1 82 - 1 - HA PRO 98 - HB3 GLU 113 lone 1 38 - 2 - HA PRO 98 - HB3 GLU 413 lone 1 38 - 2 - HA PHE 50 - HB3 GLU 81 lone 1 82 - 1 - HA ALA 102 - HB3 GLU 381 lone 1 86 - 1 - HA GLU 99 - HB3 GLU 381 lone 1 67 - 1 - HA GLU 99 - HB3 GLU 81 lone 1 67 - 1 - HA ALA 102 - HB3 GLU 81 lone 0 86 - 1 - Peak 2653 from c13no.peaks (4.14, 3.19, 44.13 ppm; 4.17 A): 2 out of 14 assignments used, quality = 0.97: HA ARG 74 + QD ARG 74 OK 90 99 - 91 - 4.5=82, 1265/2.1=21, 3.0/1270=15, 3.0/994=8...(12) HA ARG 74 + QD ARG 374 OK 65 99 - 66 - 1265/2.1=12, 3.4/2659=10, 3.0/1270=9, 1264=8...(21) HD2 PRO 112 - QD ARG 374 OK 25 100 - 25 - 2654/2.1=4, 2651/3.1=3, 3.0/1270=2, 2652/3.1=2...(7) HD2 PRO 112 - QD ARG 74 OK 24 100 - 25 - 2654/2.1=4, 2651/3.2=3, 3.0/1270=2, 2652/3.2=2...(7) HA ALA 102 - QD ARG 374 OK 11 99 - 11 - 1589=4, 1589/6.2=2, 2654/2.1=2, 2651/3.1=1 HA ALA 102 - QD ARG 74 OK 11 99 - 11 - 1589=4, 1589/6.2=2, 2654/2.1=2, 2651/3.2=1 HA GLU 99 - QD ARG 374 lone 8 95 - 8 - 2654/2.1=1, 3.4/2658=1, ~2657=1 HA GLU 99 - QD ARG 74 lone 8 95 - 8 - 2654/2.1=1, ~2657=1, 3.4/2658=1 HA PHE 50 - QD ARG 374 lone 4 100 - 4 - HA PHE 50 - QD ARG 74 lone 4 100 - 4 - HA GLN 64 - QD ARG 374 lone 2 87 - 2 - HA GLN 64 - QD ARG 74 lone 2 87 - 2 - HA PRO 98 - QD ARG 374 lone 2 76 - 2 - HA PRO 98 - QD ARG 74 lone 2 76 - 2 - Peak 2654 from c13no.peaks (4.14, 1.59, 27.31 ppm; 3.53 A): 2 out of 28 assignments used, quality = 1.00: HA ARG 74 + QG ARG 74 OK 99 99 - 100 - 3.4=100 HA ARG 74 + QG ARG 374 OK 61 99 - 61 - 1265=13, 3.0/2665=7, 3.0/2664=7, 2653/2.1=7...(25) HD2 PRO 112 - QG ARG 374 OK 25 100 - 26 - 2653/2.1=2, 2651/2.5=2, 2652/2.5=2, 2.3/2660=2...(8) HD2 PRO 112 - QG ARG 74 OK 25 100 - 25 - 2653/2.1=2, 2651/2.5=2, 2652/2.5=2, 2.3/2660=2...(6) HA ALA 102 - QG ARG 374 OK 11 99 - 12 - 1589/2.1=2, 1589/4.8=2 HA ALA 102 - QG ARG 74 OK 11 99 - 11 - 1589/2.1=2, 1589/4.8=2 HA GLU 99 - QG ARG 374 lone 9 95 - 9 - 3.4/2657=1 HA GLU 99 - QG ARG 74 lone 9 95 - 9 - 3.4/2657=1 HA PHE 50 - QG ARG 374 lone 4 100 - 4 - HA PHE 50 - QG ARG 74 lone 4 100 - 4 - HA PHE 50 - HG LEU 345 lone 4 60 - 6 - HA PHE 50 - HG LEU 45 lone 4 60 - 6 - HA PRO 98 - QG ARG 374 lone 3 76 - 4 - HA PRO 98 - QG ARG 74 lone 3 76 - 4 - HA GLN 64 - QG ARG 374 lone 3 87 - 4 - HA GLN 64 - QG ARG 74 lone 3 87 - 3 - HA GLN 64 - HG LEU 345 lone 2 46 - 4 - HD2 PRO 112 - HG LEU 345 lone 2 59 - 3 - HD2 PRO 112 - HG LEU 45 lone 2 59 - 3 - HA GLN 64 - HG LEU 45 lone 2 46 - 4 - HA ARG 74 - HG LEU 45 lone 2 58 - 3 - HA ARG 74 - HG LEU 345 lone 2 58 - 3 - HA ALA 102 - HG LEU 345 lone 0 58 - 1 - HA ALA 102 - HG LEU 45 lone 0 58 - 1 - HA GLU 99 - HG LEU 345 lone 0 52 - 1 - HA GLU 99 - HG LEU 45 lone 0 52 - 1 - HA PRO 98 - HG LEU 345 lone 0 38 - 1 - HA PRO 98 - HG LEU 45 lone 0 38 - 1 - Peak 2655 from c13no.peaks (3.65, 1.59, 27.31 ppm; 4.40 A): 6 out of 12 assignments used, quality = 0.74: HD2 PRO 109 + QG ARG 374 OK 26 92 - 28 - 4.8/1250=8, 3679/3.4=5, ~3673=3, ~3688=2...(9) HD2 PRO 109 + QG ARG 74 OK 26 92 - 28 - 4.8/1250=8, 3679/3.4=5, ~3673=3, ~3688=2...(9) HA MET 83 + QG ARG 74 OK 18 90 - 20 - 2973/6.4=6, 1924/6.4=4, 2974/6.6=4, ~1066=2 HA MET 83 + QG ARG 374 OK 18 90 - 20 - 2973/6.7=6, 1924/6.7=4, 2974/6.9=3, ~1066=2 HA ARG 70 + QG ARG 74 OK 17 57 - 29 - 2610/4.1=8, 3.6/286=5, 2688/4.8=4, 1904/6.6=4...(8) HA ARG 70 + QG ARG 374 OK 17 57 - 29 - 2610/4.3=7, 3.6/286=5, 2688/4.8=4, 1904/6.9=3...(8) HA MET 83 - HG LEU 345 poor 7 49 - 14 - 2974/2.1=8, ~1074=1 HA MET 83 - HG LEU 45 poor 7 49 - 13 - 2974/2.1=8, ~1074=1 HD2 PRO 109 - HG LEU 345 lone 2 50 - 3 - HD2 PRO 109 - HG LEU 45 lone 2 50 - 3 - HA ARG 70 - HG LEU 345 lone 1 28 - 3 - HA ARG 70 - HG LEU 45 lone 1 28 - 3 - Peak 2656 from c13no.peaks (3.20, 1.59, 27.31 ppm; 3.01 A): 2 out of 16 assignments used, quality = 1.00: QD ARG 74 + QG ARG 74 OK 100 100 - 100 - 2.1=100 QD ARG 74 + QG ARG 374 OK 53 100 - 54 - 2659=13, 1270/2.5=6, 3.2/2665=5, 1269/2.5=5...(22) HD3 PRO 75 - QG ARG 74 OK 39 85 - 45 - 4.8=25, 3.8/1265=8, 2704/4.1=5, 2662/2.5=3...(11) HD3 PRO 75 - QG ARG 374 OK 26 85 - 31 - 3.8/1265=5, 2704/4.3=4, 4.5/2665=3, 4.5/2664=3...(18) HD2 ARG 44 - QG ARG 374 lone 5 93 - 5 - HD2 ARG 44 - QG ARG 74 lone 5 93 - 5 - HD2 ARG 44 - HG LEU 345 lone 4 51 - 8 - 1818/3.0=2, 3.0/1824=1, 1150/7.0=1 QD ARG 124 - QG ARG 374 lone 4 73 - 5 - HD2 ARG 44 - HG LEU 45 lone 3 51 - 7 - 1818/3.0=2, 1150/6.9=1, 3.0/1824=1 QD ARG 124 - QG ARG 74 lone 3 73 - 5 - QD ARG 74 - HG LEU 45 lone 2 60 - 4 - 2668/5.0=2 QD ARG 74 - HG LEU 345 lone 2 60 - 4 - 2668/5.5=1 HD3 PRO 75 - HG LEU 345 lone 1 44 - 3 - HD3 PRO 75 - HG LEU 45 lone 1 44 - 3 - QD ARG 124 - HG LEU 45 lone 0 37 - 0 - QD ARG 124 - HG LEU 345 lone 0 37 - 0 - Peak 2657 from c13no.peaks (2.32, 1.59, 27.31 ppm; 4.86 A): 7 out of 28 assignments used, quality = 0.79: QB GLN 107 + QG ARG 374 OK 27 71 - 38 - 4.0/1250=12, 3.2/2674=7, 2658/2.1=6, 4.0/2674=4...(9) QB GLN 107 + QG ARG 74 OK 27 71 - 38 - 4.0/1250=12, 3.2/2674=7, 2658/2.1=6, 4.0/2674=5...(9) HB2 LEU 87 + QG ARG 374 OK 21 100 - 21 - 2658/2.1=5, 3130/6.7=4, 30/2.5=2, 3.0/2660=1...(6) HB2 LEU 87 + QG ARG 74 OK 21 100 - 21 - 2658/2.1=5, 3130/6.4=4, 30/2.5=2, 3.0/2660=1...(6) QG GLU 99 + QG ARG 374 OK 16 93 - 17 - 2658/2.1=2, 6.1/423=1, 4.3/237=1, 3.4/2654=1...(6) QG GLU 99 + QG ARG 74 OK 16 93 - 17 - 2658/2.1=2, 6.1/423=1, 4.3/237=1, 3.4/2654=1...(6) HG2 GLU 41 + QG ARG 374 OK 10 99 - 10 - 2658/2.1=2 HG2 GLU 41 - QG ARG 74 lone 10 99 - 10 - 2658/2.1=2 HB VAL 88 - QG ARG 74 lone 9 100 - 9 - 2658/2.1=2, 2.1/3144=1 HB VAL 88 - QG ARG 374 lone 8 100 - 8 - 2658/2.1=2, 2.1/3144=1 QG GLU 125 - QG ARG 374 lone 7 83 - 8 - 2658/2.1=2 HB2 LEU 87 - HG LEU 45 poor 7 60 - 12 - 3131/3.7=2, 353/2.1=1, ~1946=1 HB2 LEU 87 - HG LEU 345 poor 7 60 - 12 - 3131/4.3=2, 353/2.1=1, ~1946=1 QG GLU 125 - QG ARG 74 lone 7 83 - 8 - 2658/2.1=2 HB2 PRO 126 - QG ARG 74 lone 5 96 - 5 - HB2 PRO 126 - QG ARG 374 lone 5 96 - 5 - 2658/2.1=1 HB VAL 88 - HG LEU 345 lone 2 60 - 3 - HB VAL 88 - HG LEU 45 lone 2 60 - 3 - HG2 GLU 41 - HG LEU 45 lone 1 57 - 2 - HG2 GLU 41 - HG LEU 345 lone 1 57 - 2 - QB GLN 107 - HG LEU 45 lone 1 35 - 3 - QB GLN 107 - HG LEU 345 lone 1 35 - 3 - QG GLU 99 - HG LEU 45 lone 1 51 - 1 - QG GLU 99 - HG LEU 345 lone 1 51 - 1 - HB2 PRO 126 - HG LEU 45 lone 0 53 - 1 - HB2 PRO 126 - HG LEU 345 lone 0 53 - 1 - QG GLU 125 - HG LEU 45 lone 0 43 - 1 - QG GLU 125 - HG LEU 345 lone 0 43 - 1 - Peak 2658 from c13no.peaks (2.31, 3.19, 44.13 ppm; 4.50 A): 4 out of 14 assignments used, quality = 0.60: QB GLN 107 + QD ARG 374 OK 23 92 - 26 - 4.0/502=5, 2657/2.1=4, 4.0/505=4, ~2674=4...(7) QB GLN 107 + QD ARG 74 OK 23 92 - 25 - 4.0/502=5, 4.0/505=4, 2657/2.1=4, ~2674=4...(7) HB2 LEU 87 + QD ARG 374 OK 18 95 - 20 - 4.0/2668=6, 2657/2.1=3, 3130/7.1=3, 3.0/1269=2 HB2 LEU 87 + QD ARG 74 OK 18 95 - 19 - 4.0/2668=5, 2657/2.1=3, 3130/7.5=2, 3.0/1269=2 HG2 GLU 41 - QD ARG 374 lone 8 100 - 7 - 2657/2.1=1 HB VAL 88 - QD ARG 374 lone 7 98 - 8 - 7.3/2668=3, 2657/2.1=1 HB VAL 88 - QD ARG 74 lone 7 98 - 8 - 7.3/2668=3, 2657/2.1=1 HG2 GLU 41 - QD ARG 74 lone 7 100 - 7 - 2657/2.1=1 QG GLU 125 - QD ARG 374 lone 7 97 - 7 - 2657/2.1=1 QG GLU 125 - QD ARG 74 lone 7 97 - 7 - 2657/2.1=1 QG GLU 99 - QD ARG 374 lone 6 73 - 9 - 2657/2.1=2 QG GLU 99 - QD ARG 74 lone 6 73 - 8 - 2657/2.1=2 HB2 PRO 126 - QD ARG 374 lone 4 100 - 4 - HB2 PRO 126 - QD ARG 74 lone 4 100 - 4 - Peak 2659 from c13no.peaks (1.59, 3.19, 44.13 ppm; 2.88 A): 2 out of 16 assignments used, quality = 1.00: QG ARG 74 + QD ARG 74 OK 100 100 - 100 - 2.1=100 QG ARG 74 + QD ARG 374 OK 49 100 - 50 - 2656=9, 2.5/1270=5, 2665/3.1=5, 2664/3.1=4...(21) HG12 ILE 100 - QD ARG 374 lone 7 97 - 8 - HG12 ILE 100 - QD ARG 74 lone 7 97 - 7 - HB3 LEU 122 - QD ARG 374 lone 4 87 - 5 - HB3 LEU 122 - QD ARG 74 lone 4 87 - 5 - QB ALA 43 - QD ARG 374 lone 4 78 - 5 - QB ALA 43 - QD ARG 74 lone 3 78 - 4 - QG ARG 66 - QD ARG 74 lone 2 100 - 2 - QG ARG 66 - QD ARG 374 lone 2 100 - 2 - HG LEU 45 - QD ARG 374 lone 2 63 - 3 - 5.0/2668=1 HG LEU 45 - QD ARG 74 lone 2 63 - 3 - 5.0/2668=1 QB ALA 95 - QD ARG 374 lone 1 71 - 1 - QB ALA 95 - QD ARG 74 lone 1 71 - 1 - ?HB3 LEU 73 - QD ARG 374 lone 0 50 - 0 - ?HB3 LEU 73 - QD ARG 74 lone 0 50 - 0 - Peak 2660 from c13no.peaks (1.80, 1.59, 27.31 ppm; 2.89 A): 2 out of 48 assignments used, quality = 1.00: HB3 ARG 74 + QG ARG 74 OK 100 100 - 100 - 2.5=100 HB3 ARG 74 + QG ARG 374 OK 54 100 - 55 - 2665=10, 1.8/2664=6, 3.0/1265=6, 3.2/2659=5...(25) HG3 PRO 112 - QG ARG 374 OK 15 83 - 19 - 2.3/2654=2, 2.3/2661=1, 2667/2.5=1, 3781/3.4=1 HG3 PRO 112 - QG ARG 74 OK 15 83 - 18 - 2.3/2654=2, 2.3/2661=1, 2667/2.5=1, 3781/3.4=1 HB ILE 100 - QG ARG 374 OK 13 95 - 14 - 429=2, 2.1/1611=1, 3.0/423=1, 2.9/3473=1 HB ILE 100 - QG ARG 74 OK 13 95 - 13 - 429=2, 2.1/1611=1, 2.9/3473=1, 3.0/423=1 HG LEU 87 - QG ARG 74 lone 10 99 - 10 - 3132/6.4=2, 3125/6.4=1 HG LEU 87 - QG ARG 374 lone 9 99 - 10 - 3132/6.7=2, 3125/6.7=1, 1269/2.1=1 HB3 ARG 124 - QG ARG 374 lone 7 100 - 7 - HB3 ARG 124 - QG ARG 74 lone 7 100 - 7 - HG LEU 86 - QG ARG 74 lone 6 100 - 6 - 3066/6.4=2 HG LEU 86 - QG ARG 374 lone 6 100 - 6 - 3066/6.7=2 HB3 GLU 41 - QG ARG 374 lone 5 99 - 5 - HB3 GLU 41 - QG ARG 74 lone 5 99 - 5 - QE MET 83 - QG ARG 374 lone 5 63 - 7 - 2937/6.7=1, 1641/2.1=1 HG LEU 84 - QG ARG 74 lone 4 89 - 5 - 2993/6.4=1 QE MET 83 - QG ARG 74 lone 4 63 - 7 - 2937/6.4=1, 1641/2.1=1 HG LEU 84 - QG ARG 374 lone 4 89 - 5 - 2993/6.7=1 QB ARG 48 - QG ARG 374 lone 3 85 - 3 - QB ARG 48 - QG ARG 74 lone 3 85 - 3 - QB ARG 48 - HG LEU 345 lone 3 44 - 6 - ~1954=2, ~748=1 QB ARG 48 - HG LEU 45 lone 3 44 - 6 - ~1954=2, ~748=1 HG2 ARG 123 - QG ARG 374 lone 2 83 - 3 - HG2 ARG 123 - QG ARG 74 lone 2 83 - 3 - HG LEU 87 - HG LEU 45 lone 2 58 - 4 - HG LEU 87 - HG LEU 345 lone 2 58 - 4 - HG LEU 84 - HG LEU 45 lone 2 47 - 4 - HG LEU 84 - HG LEU 345 lone 2 47 - 4 - HG LEU 86 - HG LEU 345 lone 1 59 - 2 - HG LEU 86 - HG LEU 45 lone 1 59 - 2 - HB3 ARG 74 - HG LEU 45 lone 1 59 - 2 - QE MET 83 - HG LEU 345 lone 1 31 - 3 - HB3 ARG 74 - HG LEU 345 lone 1 59 - 1 - HB3 GLU 53 - QG ARG 74 lone 1 97 - 1 - QE MET 83 - HG LEU 45 lone 1 31 - 3 - HG3 PRO 112 - HG LEU 345 lone 1 43 - 2 - HB3 GLU 53 - QG ARG 374 lone 1 97 - 1 - HG3 PRO 112 - HG LEU 45 lone 1 43 - 2 - HB3 GLU 41 - HG LEU 45 lone 1 58 - 1 - HB3 GLU 41 - HG LEU 345 lone 0 58 - 1 - HB3 GLU 53 - HG LEU 345 lone 0 54 - 1 - HB3 GLU 53 - HG LEU 45 lone 0 54 - 1 - HB ILE 100 - HG LEU 345 lone 0 52 - 0 - HB ILE 100 - HG LEU 45 lone 0 52 - 0 - HB3 ARG 124 - HG LEU 45 lone 0 60 - 0 - HB3 ARG 124 - HG LEU 345 lone 0 60 - 0 - HG2 ARG 123 - HG LEU 45 lone 0 43 - 0 - HG2 ARG 123 - HG LEU 345 lone 0 43 - 0 - Peak 2661 from c13no.peaks (1.92, 1.59, 27.31 ppm; 3.07 A): 2 out of 56 assignments used, quality = 1.00: HB2 ARG 74 + QG ARG 74 OK 100 100 - 100 - 2.5=100 HB2 ARG 74 + QG ARG 374 OK 58 100 - 59 - 2664=10, 1.8/2665=8, 1270/2.1=7, 3.0/1265=6...(25) QB ARG 46 - HG LEU 45 OK 20 60 - 33 - 6.5=10, 664/5.0=4, ~1952=3, ~669=3...(12) HB3 PRO 112 - QG ARG 374 OK 20 93 - 21 - 1270/2.1=2, 2666/2.5=2, 3.0/2654=2, 2.3/2660=2 HB3 PRO 112 - QG ARG 74 OK 19 93 - 21 - 1270/2.1=2, 3.0/2654=2, 2666/2.5=2, 2.3/2660=1 QB ARG 46 - HG LEU 345 OK 16 60 - 26 - 1960/5.5=3, ~1952=2, ~669=2, 684/4.9=2...(12) HB2 LEU 93 - HG LEU 45 OK 11 57 - 19 - 3257/3.0=2, 396/2.1=2, 2.9/3274=1, 392/3.7=1 HB2 LEU 93 - HG LEU 345 OK 11 57 - 19 - 3257/3.0=2, 396/2.1=2, 2.9/3274=1 HG LEU 122 - QG ARG 374 lone 8 96 - 8 - HG LEU 122 - QG ARG 74 lone 8 96 - 8 - HB2 ARG 124 - QG ARG 374 lone 5 71 - 7 - HB2 ARG 124 - QG ARG 74 lone 5 71 - 7 - HB2 LEU 93 - QG ARG 374 lone 5 99 - 5 - HB2 LEU 93 - QG ARG 74 lone 5 99 - 5 - HB3 GLU 113 - QG ARG 374 lone 4 100 - 4 - QB ARG 46 - QG ARG 374 lone 4 100 - 4 - ~2668=2 QB ARG 46 - QG ARG 74 lone 4 100 - 4 - ~2668=1 HB3 GLU 113 - QG ARG 74 lone 4 100 - 4 - HB3 GLN 101 - QG ARG 374 lone 3 63 - 5 - HB3 GLU 125 - QG ARG 374 lone 3 95 - 3 - HB3 GLN 101 - QG ARG 74 lone 3 63 - 5 - HB3 GLU 125 - QG ARG 74 lone 3 95 - 3 - HB3 ARG 103 - QG ARG 74 lone 2 99 - 2 - HB3 ARG 103 - QG ARG 374 lone 2 99 - 2 - HB2 LEU 65 - QG ARG 74 lone 2 73 - 3 - HB2 LEU 65 - QG ARG 374 lone 2 73 - 3 - QB ALA 61 - QG ARG 374 lone 2 60 - 4 - QB ALA 61 - QG ARG 74 lone 2 60 - 4 - HB3 GLU 81 - QG ARG 374 lone 2 89 - 2 - HB3 GLU 81 - QG ARG 74 lone 2 89 - 2 - HB2 LEU 65 - HG LEU 45 lone 2 37 - 4 - HB2 LEU 65 - HG LEU 345 lone 2 37 - 4 - HG LEU 118 - QG ARG 74 lone 1 96 - 2 - HB3 PRO 112 - HG LEU 345 lone 1 51 - 3 - HG LEU 118 - QG ARG 374 lone 1 96 - 1 - HB2 ARG 74 - HG LEU 45 lone 1 60 - 2 - HB3 PRO 112 - HG LEU 45 lone 1 51 - 3 - HB2 ARG 74 - HG LEU 345 lone 1 60 - 2 - QB ALA 61 - HG LEU 45 lone 1 29 - 3 - QB ALA 61 - HG LEU 345 lone 1 29 - 3 - HB3 GLU 81 - HG LEU 45 lone 1 47 - 2 - HB3 GLU 81 - HG LEU 345 lone 1 47 - 2 - HG LEU 122 - HG LEU 45 lone 1 53 - 1 - HG LEU 118 - HG LEU 45 lone 1 53 - 1 - HB3 ARG 103 - HG LEU 45 lone 1 58 - 1 - HB3 ARG 103 - HG LEU 345 lone 1 58 - 1 - HG LEU 118 - HG LEU 345 lone 0 53 - 1 - HG LEU 122 - HG LEU 345 lone 0 53 - 1 - HB3 GLU 113 - HG LEU 45 lone 0 59 - 1 - HB3 GLU 113 - HG LEU 345 lone 0 59 - 1 - HB3 GLU 125 - HG LEU 45 lone 0 52 - 0 - HB3 GLU 125 - HG LEU 345 lone 0 52 - 0 - HB3 GLN 101 - HG LEU 45 lone 0 31 - 0 - HB3 GLN 101 - HG LEU 345 lone 0 31 - 0 - HB2 ARG 124 - HG LEU 45 lone 0 35 - 0 - HB2 ARG 124 - HG LEU 345 lone 0 35 - 0 - Peak 2662 from c13no.peaks (3.20, 1.80, 29.25 ppm; 3.71 A): 3 out of 20 assignments used, quality = 1.00: QD ARG 74 + HB3 ARG 74 OK 99 99 - 100 - 3.2=100 QD ARG 74 + HB3 ARG 374 OK 69 99 - 70 - 2659/2.5=10, 1270/1.8=10, 1269=10, 2.1/2665=9...(26) HD3 PRO 75 + HB3 ARG 74 OK 52 73 - 71 - 4.5=56, 2704/4.0=7, 2656/2.5=6, 1.8/2684=4...(12) HD3 PRO 75 - HB3 ARG 374 OK 34 73 - 46 - 2704/4.0=6, 4.8/2665=4, 3.8/2651=4, 4.5/2666=4...(22) QD ARG 124 - HB3 ARG 374 poor 9 85 - 10 - 4052=1, 2.1/4054=1 QD ARG 124 - HB3 ARG 74 lone 8 85 - 10 - 4052=1, 2.1/4054=1 HD2 ARG 70 - HB3 ARG 374 poor 7 68 - 11 - 2606/4.0=4, 2592/4.8=2, 2663/1.8=1 HD2 ARG 70 - HB3 ARG 74 poor 7 68 - 10 - 2606/4.0=4, 2592/4.5=2 QD ARG 74 - HB3 GLU 341 lone 7 91 - 7 - 2658/3.0=1 HD2 ARG 44 - HB3 ARG 374 lone 6 85 - 8 - QD ARG 74 - HB3 GLU 41 lone 6 91 - 7 - 2658/3.0=1 HD2 ARG 44 - HB3 ARG 74 lone 6 85 - 7 - HD2 ARG 44 - HB3 GLU 41 lone 3 74 - 3 - ~650=2 HD2 ARG 44 - HB3 GLU 341 lone 2 74 - 3 - ~650=2 HD3 PRO 75 - HB3 GLU 341 lone 2 63 - 2 - HD3 PRO 75 - HB3 GLU 41 lone 2 63 - 2 - QD ARG 124 - HB3 GLU 41 lone 1 74 - 2 - QD ARG 124 - HB3 GLU 341 lone 1 74 - 2 - HD2 ARG 70 - HB3 GLU 341 lone 0 58 - 1 - HD2 ARG 70 - HB3 GLU 41 lone 0 58 - 1 - Peak 2663 from c13no.peaks (3.21, 1.92, 29.25 ppm; 3.88 A): 3 out of 42 assignments used, quality = 0.99: QD ARG 74 + HB2 ARG 74 OK 96 96 - 100 - 3.2=100 QD ARG 74 + HB2 ARG 374 OK 67 96 - 71 - 1270=11, 2659/2.5=10, 2.1/2664=9, 2662/1.8=8...(26) HD3 PRO 75 + HB2 ARG 74 OK 46 60 - 77 - 4.5=64, 2704/4.0=6, 2662/1.8=6, 2656/2.5=6...(11) HD3 PRO 75 - HB2 ARG 374 OK 25 60 - 42 - 2704/4.0=5, 4.8/2664=5, 4.5/2666=4, 2662/1.8=4...(19) HA LEU 73 - HB2 ARG 74 OK 24 63 - 39 - 5.9=28, 7.1/1270=3, 238/7.0=3, ~2669=2...(9) HA LEU 73 - HB2 ARG 374 OK 15 63 - 25 - 1855/4.0=4, 238/7.0=3, 6.3/2664=3, 5.9/2666=2...(13) HD2 ARG 70 - HB2 ARG 374 OK 11 81 - 14 - 2606/4.0=6, 2592/4.8=3 HD2 ARG 70 - HB2 ARG 74 OK 11 81 - 14 - 2606/4.0=6, 2592/4.5=3 QD ARG 124 - HB2 ARG 374 poor 10 93 - 10 - 4052/1.8=1, 5.3/1337=1 QD ARG 124 - HB2 ARG 74 lone 9 93 - 10 - 4052/1.8=1, 5.3/1337=1 HD2 ARG 44 - HB2 ARG 374 lone 6 73 - 8 - HD2 ARG 44 - HB2 ARG 74 lone 6 73 - 8 - HA LEU 73 - HB3 GLU 413 poor 6 40 - 14 - ~3839=3, ~3838=2, ~3842=2, ~3835=2...(6) HA LEU 73 - HB3 GLU 113 poor 5 40 - 12 - ~3839=2, ~3838=2, ~3842=2, ~3835=1...(6) QD ARG 74 - HB3 GLU 413 lone 4 68 - 6 - QD ARG 74 - HB3 GLU 113 lone 4 68 - 6 - HD3 PRO 97 - HB2 ARG 374 lone 3 60 - 5 - HD3 PRO 97 - HB2 ARG 74 lone 3 60 - 5 - QD ARG 74 - HB3 GLU 381 lone 3 79 - 3 - QD ARG 74 - HB3 GLU 81 lone 2 79 - 3 - HA LEU 73 - HB3 GLU 381 lone 2 48 - 4 - 1066/7.8=1, ~3028=1 HA LEU 73 - HB3 GLU 81 lone 2 48 - 4 - 1066/7.8=1, ~3028=1 HD3 PRO 97 - HB3 GLU 413 lone 1 38 - 4 - HD3 PRO 97 - HB3 GLU 113 lone 1 38 - 3 - HD2 ARG 44 - HB3 GLU 381 lone 1 57 - 2 - HD2 ARG 44 - HB3 GLU 81 lone 1 57 - 2 - HD3 PRO 75 - HB3 GLU 113 lone 1 38 - 3 - QD ARG 124 - HB3 GLU 381 lone 1 76 - 1 - HD3 PRO 75 - HB3 GLU 413 lone 1 38 - 3 - QD ARG 124 - HB3 GLU 81 lone 1 76 - 1 - HD2 ARG 44 - HB3 GLU 413 lone 1 48 - 2 - QD ARG 124 - HB3 GLU 413 lone 1 65 - 1 - HD3 PRO 97 - HB3 GLU 381 lone 1 46 - 2 - QD ARG 124 - HB3 GLU 113 lone 1 65 - 1 - HD2 ARG 44 - HB3 GLU 113 lone 1 48 - 2 - HD3 PRO 97 - HB3 GLU 81 lone 1 46 - 2 - HD2 ARG 70 - HB3 GLU 381 lone 1 63 - 1 - HD2 ARG 70 - HB3 GLU 81 lone 1 63 - 1 - HD3 PRO 75 - HB3 GLU 381 lone 1 46 - 1 - HD3 PRO 75 - HB3 GLU 81 lone 1 46 - 1 - HD2 ARG 70 - HB3 GLU 113 lone 0 54 - 1 - HD2 ARG 70 - HB3 GLU 413 lone 0 54 - 1 - Peak 2664 from c13no.peaks (1.59, 1.92, 29.25 ppm; 3.17 A): 2 out of 48 assignments used, quality = 1.00: QG ARG 74 + HB2 ARG 74 OK 100 100 - 100 - 2.5=100 QG ARG 74 + HB2 ARG 374 OK 60 100 - 60 - 2661=8, 2665/1.8=8, 2.1/1270=7, 2659/3.1=7...(25) HG12 ILE 100 - HB2 ARG 374 OK 11 97 - 11 - 2665/1.8=2, 1265/3.0=1, 2659/3.1=1 HG12 ILE 100 - HB2 ARG 74 OK 11 97 - 11 - 2665/1.8=2, 1265/3.0=1 HB3 LEU 122 - HB2 ARG 374 lone 8 87 - 9 - HB3 LEU 122 - HB2 ARG 74 lone 7 87 - 8 - QB ALA 43 - HB2 ARG 374 lone 5 78 - 6 - 1632/8.4=2 QG ARG 66 - HB2 ARG 374 lone 4 100 - 4 - QG ARG 66 - HB2 ARG 74 lone 4 100 - 4 - QG ARG 74 - HB3 GLU 413 lone 4 75 - 5 - QB ALA 43 - HB2 ARG 74 lone 4 78 - 5 - QG ARG 66 - HB3 GLU 413 lone 4 75 - 5 - QG ARG 74 - HB3 GLU 113 lone 4 75 - 5 - QG ARG 66 - HB3 GLU 113 lone 3 75 - 5 - QB ALA 43 - HB3 GLU 381 lone 3 61 - 6 - QB ALA 43 - HB3 GLU 81 lone 3 61 - 5 - QG ARG 66 - HB3 GLU 381 lone 3 85 - 3 - QG ARG 66 - HB3 GLU 81 lone 2 85 - 3 - QB ALA 95 - HB2 ARG 374 lone 2 71 - 3 - HG12 ILE 100 - HB3 GLU 413 lone 2 70 - 3 - QB ALA 95 - HB2 ARG 74 lone 2 71 - 3 - HG12 ILE 100 - HB3 GLU 113 lone 2 70 - 3 - QG ARG 74 - HB3 GLU 381 lone 2 86 - 2 - QG ARG 74 - HB3 GLU 81 lone 2 86 - 2 - HG LEU 45 - HB2 ARG 374 lone 2 63 - 3 - HG LEU 45 - HB2 ARG 74 lone 2 63 - 2 - HB3 LEU 122 - HB3 GLU 413 lone 2 59 - 3 - HB3 LEU 122 - HB3 GLU 113 lone 1 59 - 2 - HG12 ILE 100 - HB3 GLU 381 lone 1 81 - 1 - HG12 ILE 100 - HB3 GLU 81 lone 1 81 - 1 - HB3 LEU 122 - HB3 GLU 381 lone 1 69 - 1 - HB3 LEU 122 - HB3 GLU 81 lone 1 69 - 1 - HG LEU 45 - HB3 GLU 81 lone 1 48 - 2 - HG LEU 45 - HB3 GLU 381 lone 1 48 - 2 - QB ALA 43 - HB3 GLU 413 lone 1 52 - 1 - QB ALA 43 - HB3 GLU 113 lone 1 52 - 1 - QB ALA 95 - HB3 GLU 413 lone 1 46 - 1 - QB ALA 95 - HB3 GLU 113 lone 1 46 - 1 - QB ALA 95 - HB3 GLU 381 lone 0 55 - 1 - QB ALA 95 - HB3 GLU 81 lone 0 55 - 1 - HG LEU 45 - HB3 GLU 413 lone 0 40 - 1 - HG LEU 45 - HB3 GLU 113 lone 0 40 - 1 - ?HB3 LEU 73 - HB2 ARG 374 lone 0 50 - 0 - ?HB3 LEU 73 - HB2 ARG 74 lone 0 50 - 0 - ?HB3 LEU 73 - HB3 GLU 81 lone 0 38 - 0 - ?HB3 LEU 73 - HB3 GLU 381 lone 0 38 - 0 - ?HB3 LEU 73 - HB3 GLU 413 lone 0 31 - 0 - ?HB3 LEU 73 - HB3 GLU 113 lone 0 31 - 0 - Peak 2665 from c13no.peaks (1.59, 1.80, 29.25 ppm; 3.02 A): 2 out of 32 assignments used, quality = 1.00: QG ARG 74 + HB3 ARG 74 OK 100 100 - 100 - 2.5=100 QG ARG 74 + HB3 ARG 374 OK 57 100 - 57 - 2660=8, 2664/1.8=7, 2659/3.1=6, 1265/3.0=6...(26) HG12 ILE 100 - HB3 ARG 374 OK 12 97 - 12 - 2664/1.8=1, 627=1, 1265/3.0=1 HG12 ILE 100 - HB3 ARG 74 OK 11 97 - 12 - 2664/1.8=1, 627=1, 1265/3.0=1 QB ALA 43 - HB3 GLU 41 OK 11 68 - 16 - 7.9=6, 5.8/701=3, ~129=2, 1654/7.7=2...(6) HG12 ILE 100 - HB3 GLU 341 lone 8 88 - 9 - HG12 ILE 100 - HB3 GLU 41 lone 8 88 - 9 - QB ALA 43 - HB3 GLU 341 poor 7 68 - 11 - ~129=1, 1631/6.1=1, 5.8/701=1, 7.9/25=1 HB3 LEU 122 - HB3 ARG 374 lone 6 87 - 6 - HB3 LEU 122 - HB3 ARG 74 lone 5 87 - 6 - QG ARG 74 - HB3 GLU 341 lone 5 93 - 5 - QG ARG 74 - HB3 GLU 41 lone 5 93 - 5 - QB ALA 43 - HB3 ARG 374 lone 5 78 - 6 - 1632/8.4=2 QG ARG 66 - HB3 ARG 374 lone 3 100 - 3 - QB ALA 43 - HB3 ARG 74 lone 3 78 - 4 - QG ARG 66 - HB3 ARG 74 lone 3 100 - 3 - QB ALA 95 - HB3 ARG 374 lone 1 71 - 2 - QB ALA 95 - HB3 ARG 74 lone 1 71 - 2 - HG LEU 45 - HB3 ARG 374 lone 1 63 - 2 - HG LEU 45 - HB3 ARG 74 lone 1 63 - 2 - HG LEU 45 - HB3 GLU 341 lone 1 54 - 1 - HG LEU 45 - HB3 GLU 41 lone 0 54 - 1 - QG ARG 66 - HB3 GLU 341 lone 0 92 - 0 - QG ARG 66 - HB3 GLU 41 lone 0 92 - 0 - QB ALA 95 - HB3 GLU 341 lone 0 61 - 1 - HB3 LEU 122 - HB3 GLU 341 lone 0 76 - 0 - HB3 LEU 122 - HB3 GLU 41 lone 0 76 - 0 - QB ALA 95 - HB3 GLU 41 lone 0 61 - 1 - ?HB3 LEU 73 - HB3 ARG 374 lone 0 50 - 0 - ?HB3 LEU 73 - HB3 ARG 74 lone 0 50 - 0 - ?HB3 LEU 73 - HB3 GLU 341 lone 0 42 - 0 - ?HB3 LEU 73 - HB3 GLU 41 lone 0 42 - 0 - Peak 2666 from c13no.peaks (1.92, 1.80, 29.25 ppm; 2.71 A): 1 out of 56 assignments used, quality = 1.00: HB2 ARG 74 + HB3 ARG 74 OK 100 100 - 100 - 1.8=100 HB2 ARG 74 - HB3 ARG 374 OK 44 100 - 45 - 2667=7, 2.5/2665=5, 2664/2.5=5, 1270/3.1=4...(23) HB3 PRO 112 - HB3 ARG 374 OK 14 93 - 15 - 3.0/2651=1, 2661/2.5=1, 1270/3.1=1, 3799/3.0=1 HB3 PRO 112 - HB3 ARG 74 OK 14 93 - 15 - 2661/2.5=1, 3.0/2651=1 HG LEU 122 - HB3 ARG 374 lone 4 96 - 4 - HG LEU 122 - HB3 ARG 74 lone 4 96 - 4 - HB2 ARG 124 - HB3 ARG 374 lone 4 71 - 6 - HB2 ARG 124 - HB3 ARG 74 lone 4 71 - 5 - HB2 ARG 74 - HB3 GLU 341 lone 4 93 - 4 - HB2 ARG 74 - HB3 GLU 41 lone 4 93 - 4 - HB3 GLU 113 - HB3 ARG 374 lone 3 100 - 3 - HB3 GLU 113 - HB3 ARG 74 lone 3 100 - 3 - QB ARG 46 - HB3 ARG 374 lone 3 100 - 3 - HB2 LEU 93 - HB3 ARG 74 lone 3 99 - 3 - HB2 LEU 93 - HB3 ARG 374 lone 3 99 - 3 - HB3 GLU 125 - HB3 ARG 374 lone 3 95 - 3 - QB ARG 46 - HB3 ARG 74 lone 3 100 - 3 - HB3 GLU 125 - HB3 ARG 74 lone 2 95 - 3 - HB3 GLU 125 - HB3 GLU 341 lone 2 85 - 2 - HB3 GLU 125 - HB3 GLU 41 lone 2 85 - 2 - HG LEU 118 - HB3 GLU 341 lone 2 86 - 2 - HB3 GLN 101 - HB3 ARG 374 lone 1 63 - 2 - HB3 ARG 103 - HB3 ARG 374 lone 1 99 - 1 - HG LEU 118 - HB3 GLU 41 lone 1 86 - 2 - HB3 GLN 101 - HB3 ARG 74 lone 1 63 - 2 - HB3 ARG 103 - HB3 ARG 74 lone 1 99 - 1 - HB3 GLU 81 - HB3 ARG 374 lone 1 89 - 1 - HB3 GLU 81 - HB3 ARG 74 lone 1 89 - 1 - QB ARG 46 - HB3 GLU 341 lone 1 93 - 1 - HB3 GLN 101 - HB3 GLU 341 lone 1 54 - 2 - HB3 GLN 101 - HB3 GLU 41 lone 1 54 - 1 - HG LEU 122 - HB3 GLU 341 lone 1 86 - 1 - HG LEU 122 - HB3 GLU 41 lone 1 86 - 1 - HB2 ARG 124 - HB3 GLU 41 lone 1 61 - 1 - HB2 ARG 124 - HB3 GLU 341 lone 1 61 - 1 - HG LEU 118 - HB3 ARG 374 lone 1 96 - 1 - HB2 LEU 65 - HB3 ARG 374 lone 1 73 - 1 - QB ARG 46 - HB3 GLU 41 lone 1 93 - 1 - HG LEU 118 - HB3 ARG 74 lone 1 96 - 1 - HB2 LEU 65 - HB3 ARG 74 lone 1 73 - 1 - HB3 PRO 112 - HB3 GLU 341 lone 1 83 - 1 - HB3 PRO 112 - HB3 GLU 41 lone 1 83 - 1 - HB3 ARG 103 - HB3 GLU 341 lone 1 91 - 1 - HB3 ARG 103 - HB3 GLU 41 lone 1 91 - 1 - QB ALA 61 - HB3 ARG 374 lone 0 60 - 1 - HB3 GLU 81 - HB3 GLU 341 lone 0 78 - 1 - QB ALA 61 - HB3 ARG 74 lone 0 60 - 1 - HB3 GLU 81 - HB3 GLU 41 lone 0 78 - 0 - QB ALA 61 - HB3 GLU 341 lone 0 51 - 1 - QB ALA 61 - HB3 GLU 41 lone 0 51 - 1 - HB2 LEU 93 - HB3 GLU 341 lone 0 90 - 0 - HB3 GLU 113 - HB3 GLU 341 lone 0 92 - 0 - HB3 GLU 113 - HB3 GLU 41 lone 0 92 - 0 - HB2 LEU 65 - HB3 GLU 341 lone 0 63 - 0 - HB2 LEU 93 - HB3 GLU 41 lone 0 90 - 0 - HB2 LEU 65 - HB3 GLU 41 lone 0 63 - 0 - Peak 2667 from c13no.peaks (1.80, 1.92, 29.25 ppm; 2.76 A): 2 out of 72 assignments used, quality = 1.00: HB3 ARG 74 + HB2 ARG 74 OK 100 100 - 100 - 1.8=100 HB3 ARG 74 + HB2 ARG 374 OK 47 100 - 48 - 2666=9, 2665/2.5=5, 2.5/2664=5, 3.2/1270=4...(23) HG3 PRO 112 - HB3 GLU 113 OK 14 56 - 26 - 7.3=5, 2.3/3798=2, 8.5/3850=2, 3814/4.0=2...(9) HG3 PRO 112 - HB2 ARG 374 OK 14 83 - 17 - 2.3/2652=1, 2.3/3798=1, 2660/2.5=1, 3781/3.0=1 HG3 PRO 112 - HB3 GLU 413 OK 14 56 - 25 - 2.3/3798=2, 1.8/3785=2, ~3771=2, 2.3/2652=2...(11) HG3 PRO 112 - HB2 ARG 74 OK 13 83 - 16 - 2.3/2652=1, 2.3/3798=1, 2660/2.5=1, 3781/3.0=1 HB ILE 100 - HB2 ARG 374 lone 8 95 - 8 - 429/2.5=1 HG LEU 87 - HB2 ARG 374 lone 8 99 - 8 - 3132/7.0=2 HB ILE 100 - HB2 ARG 74 lone 8 95 - 8 - 429/2.5=1 HG LEU 87 - HB2 ARG 74 lone 7 99 - 8 - 3132/7.0=1 HB3 ARG 124 - HB2 ARG 374 lone 7 100 - 7 - HB3 ARG 124 - HB2 ARG 74 lone 7 100 - 7 - HG LEU 86 - HB2 ARG 74 lone 5 100 - 5 - 3066/7.0=1 HG LEU 86 - HB2 ARG 374 lone 5 100 - 5 - 3066/7.0=1 HB3 GLU 41 - HB2 ARG 374 lone 4 99 - 4 - HB3 GLU 41 - HB2 ARG 74 lone 4 99 - 4 - HG LEU 84 - HB2 ARG 374 lone 3 89 - 4 - HG LEU 84 - HB2 ARG 74 lone 3 89 - 4 - HG LEU 84 - HB3 GLU 81 lone 3 71 - 4 - ~3028=1 HG LEU 84 - HB3 GLU 381 lone 3 71 - 4 - ~3028=1 HB3 ARG 74 - HB3 GLU 413 lone 3 75 - 4 - HB3 ARG 74 - HB3 GLU 113 lone 3 75 - 3 - QE MET 83 - HB3 GLU 381 lone 2 48 - 5 - 1649/3.9=3 QE MET 83 - HB2 ARG 374 lone 2 63 - 4 - HG2 ARG 123 - HB2 ARG 74 lone 2 83 - 3 - QE MET 83 - HB2 ARG 74 lone 2 63 - 4 - HG2 ARG 123 - HB2 ARG 374 lone 2 83 - 3 - QE MET 83 - HB3 GLU 81 lone 2 48 - 4 - 1649/4.0=2 QB ARG 48 - HB2 ARG 374 lone 2 85 - 2 - QB ARG 48 - HB2 ARG 74 lone 2 85 - 2 - HB ILE 100 - HB3 GLU 113 lone 1 67 - 2 - HG LEU 87 - HB3 GLU 113 lone 1 73 - 2 - 3101/4.6=1 HB ILE 100 - HB3 GLU 413 lone 1 67 - 2 - HG LEU 87 - HB3 GLU 413 lone 1 73 - 2 - 3101/4.5=1 HB3 ARG 74 - HB3 GLU 381 lone 1 85 - 1 - HB3 ARG 74 - HB3 GLU 81 lone 1 85 - 1 - HG3 PRO 112 - HB3 GLU 381 lone 1 65 - 2 - HG3 PRO 112 - HB3 GLU 81 lone 1 65 - 2 - QB ARG 48 - HB3 GLU 381 lone 1 67 - 1 - HB3 GLU 53 - HB2 ARG 374 lone 1 97 - 1 - HG LEU 87 - HB3 GLU 81 lone 1 84 - 1 - HG LEU 87 - HB3 GLU 381 lone 1 84 - 1 - QB ARG 48 - HB3 GLU 81 lone 1 67 - 1 - HB3 GLU 53 - HB2 ARG 74 lone 1 97 - 1 - HB3 ARG 124 - HB3 GLU 381 lone 1 86 - 1 - HB3 ARG 124 - HB3 GLU 81 lone 1 86 - 1 - HG LEU 86 - HB3 GLU 113 lone 1 75 - 1 - HG LEU 86 - HB3 GLU 413 lone 1 75 - 1 - HB ILE 100 - HB3 GLU 381 lone 1 77 - 1 - HB ILE 100 - HB3 GLU 81 lone 1 77 - 1 - HG LEU 84 - HB3 GLU 413 lone 1 61 - 1 - QE MET 83 - HB3 GLU 413 lone 1 40 - 1 - QE MET 83 - HB3 GLU 113 lone 1 40 - 1 - HG LEU 84 - HB3 GLU 113 lone 1 61 - 1 - HB3 ARG 124 - HB3 GLU 413 lone 0 75 - 1 - HB3 ARG 124 - HB3 GLU 113 lone 0 75 - 1 - HB3 GLU 41 - HB3 GLU 381 lone 0 84 - 0 - HB3 GLU 41 - HB3 GLU 81 lone 0 84 - 0 - HG2 ARG 123 - HB3 GLU 113 lone 0 56 - 1 - HG2 ARG 123 - HB3 GLU 413 lone 0 56 - 1 - HB3 GLU 53 - HB3 GLU 413 lone 0 69 - 0 - HB3 GLU 53 - HB3 GLU 113 lone 0 69 - 0 - HG2 ARG 123 - HB3 GLU 381 lone 0 65 - 0 - HB3 GLU 53 - HB3 GLU 381 lone 0 80 - 0 - HG2 ARG 123 - HB3 GLU 81 lone 0 65 - 0 - HB3 GLU 53 - HB3 GLU 81 lone 0 80 - 0 - HB3 GLU 41 - HB3 GLU 413 lone 0 73 - 0 - QB ARG 48 - HB3 GLU 113 lone 0 57 - 0 - QB ARG 48 - HB3 GLU 413 lone 0 57 - 0 - HB3 GLU 41 - HB3 GLU 113 lone 0 73 - 0 - HG LEU 86 - HB3 GLU 81 lone 0 85 - 0 - HG LEU 86 - HB3 GLU 381 lone 0 85 - 0 - Peak 2668 from c13no.peaks (7.54, 3.19, 44.13 ppm; 5.33 A): 4 out of 4 assignments used, quality = 0.45: H LEU 87 + QD ARG 374 OK 15 73 - 20 - 1102/7.1=7, 4.0/2658=4, 1927/7.1=4, 5.2/1269=1 H LEU 87 + QD ARG 74 OK 14 73 - 19 - 1102/7.5=6, 4.0/2658=4, 1927/7.5=4, 5.2/1269=1 H ARG 46 + QD ARG 374 OK 14 100 - 13 - 6.8/1150=1, 664/3.1=1, 668/8.1=1 H ARG 46 + QD ARG 74 OK 13 100 - 13 - 664/3.2=1, 668/7.8=1, 6.8/1150=1 Peak 2669 from c13no.peaks (8.01, 3.19, 44.13 ppm; 5.03 A): 4 out of 10 assignments used, quality = 0.97: H ARG 108 + QD ARG 374 OK 60 99 - 61 - 1250/2.1=17, 502=11, 499/4.4=8, 1248/3.1=8...(21) H LEU 73 + QD ARG 74 OK 60 89 - 67 - 7.1=35, 289/5.2=12, 5.8/2653=8, 7.2/1270=7...(17) H ARG 108 + QD ARG 74 OK 59 99 - 60 - 1250/2.1=17, 502=11, 499/4.5=8, 1248/3.2=8...(19) H LEU 73 + QD ARG 374 OK 51 89 - 57 - 289/5.1=12, 106/7.1=7, 6.2/2659=6, 4.6/994=6...(19) H ARG 124 - QD ARG 374 OK 23 99 - 23 - 1337/3.1=3, 1338/3.1=2, 2707/6.2=2, 2703/6.2=2...(9) H ARG 124 - QD ARG 74 OK 22 99 - 22 - 1337/3.2=3, 1338/3.2=2, 2707/6.2=2, 2703/6.2=1...(8) H ARG 78 - QD ARG 374 OK 16 87 - 19 - 296/8.1=5, 7.6/311=3, 300/8.9=2, 301/6.2=2...(7) H ARG 78 - QD ARG 74 OK 12 87 - 14 - 296/8.2=5, 301/6.2=2, 2673/2.1=2, 8.9/2701=1...(6) H CYS 49 - QD ARG 374 OK 11 85 - 13 - 762/3.1=3, 756/4.4=2, 2673/2.1=2, 757/6.2=2 H CYS 49 - QD ARG 74 OK 11 85 - 12 - 762/3.2=3, 756/4.5=2, 2673/2.1=2, 757/6.2=2 Peak 2670 from c13no.peaks (8.06, 4.13, 55.78 ppm; 3.80 A): 0 out of 8 assignments used, low quality = 0.40: H LEU 84 - HA ARG 374 OK 14 98 - 14 - 1082/6.1=4, 2714/4.8=3, 1081/6.1=3, 2672/3.0=2 H LEU 84 - HA ARG 74 OK 13 98 - 13 - 1082/6.6=4, 2714/4.8=3, 1081/6.6=2, 2672/3.0=2 H GLY 106 - HA ARG 374 OK 11 97 - 11 - 4.5/526=3, 522=2, 7.6/499=1, ~3608=1 H GLY 106 - HA ARG 74 OK 11 97 - 11 - 4.5/526=3, 522=2, 7.6/499=1, ~3608=1 H CYS 49 - HA ARG 374 lone 6 60 - 10 - 2672/3.0=2, 756=2, 757/3.8=1, 2714/4.8=1 H CYS 49 - HA ARG 74 lone 6 60 - 9 - 2672/3.0=2, 756=1, 757/3.8=1, 2714/4.8=1 H ALA 102 - HA ARG 374 lone 5 71 - 7 - 1212/6.1=1 H ALA 102 - HA ARG 74 lone 5 71 - 6 - 1212/6.4=1 Peak 2671 from c13no.peaks (7.36, 4.13, 55.78 ppm; 4.76 A): 12 out of 12 assignments used, quality = 0.93: HZ2 TRP 72 + HA ARG 374 OK 33 100 - 33 - 198/6.1=10, 291/3.0=4, 195/6.1=4, 185/4.4=3...(11) H TRP 72 + HA ARG 374 OK 31 93 - 33 - 291/3.0=8, 315/5.8=6, 1341/6.1=5, 283/6.1=3...(12) HZ2 TRP 72 + HA ARG 74 OK 29 100 - 30 - 198/6.6=8, 291/3.0=4, 195/6.6=3, 185/4.5=3...(9) H TRP 72 + HA ARG 74 OK 27 93 - 29 - 291/3.0=8, 315/5.8=6, 1341/6.6=4, 9.0/1265=4...(8) H ILE 100 + HA ARG 374 OK 20 100 - 20 - 291/3.0=2, 4.5/1265=2, 1853/5.3=2, 234/6.1=2...(8) H ILE 100 + HA ARG 74 OK 19 100 - 19 - 291/3.0=2, 4.5/1265=2, 1853/5.3=2, 237/3.4=1...(8) H ARG 103 + HA ARG 374 OK 16 100 - 15 - 4.6/2670=2, 291/3.0=2, 234/6.1=1, 1341/6.1=1...(6) H ARG 103 + HA ARG 74 OK 14 100 - 14 - 4.6/2670=2, 291/3.0=2, 234/6.4=1, 1853/5.3=1...(6) H GLU 67 + HA ARG 374 OK 13 63 - 21 - 955/6.1=4, 4.8/2454=2, ~2482=2, 4.8/2453=2...(8) H GLU 67 + HA ARG 74 OK 12 63 - 20 - 955/6.4=3, 4.8/2454=2, ~2482=2, 4.8/2453=2...(8) QE PHE 47 + HA ARG 374 OK 11 98 - 11 - 291/3.0=1, 313/3.0=1, 1926/6.1=1 QE PHE 47 + HA ARG 74 OK 10 98 - 10 - 291/3.0=1, 313/3.0=1 Peak 2672 from c13no.peaks (8.04, 1.80, 29.25 ppm; 3.79 A): 8 out of 20 assignments used, quality = 0.79: H ARG 108 + HB3 ARG 374 OK 27 83 - 33 - 1250/2.5=9, 499/3.0=6, 1248/1.8=5, 502/3.1=4...(8) H ARG 108 + HB3 ARG 74 OK 27 83 - 33 - 1250/2.5=9, 499/3.0=6, 1248/1.8=5, 502/3.2=4...(8) H LEU 84 + HB3 ARG 374 OK 17 97 - 18 - 2670/3.0=4, 1082/7.0=3, 1081/7.0=2, 2714/6.1=2 H LEU 84 + HB3 ARG 74 OK 16 97 - 17 - 2670/3.0=4, 1082/7.0=3, 1081/7.0=2, 2673/2.5=2 H ARG 78 + HB3 ARG 374 OK 14 97 - 14 - 296/7.6=3, 2714/6.1=2, 301/4.8=2, 2673/2.5=2...(6) H CYS 49 + HB3 ARG 374 OK 13 98 - 14 - 762=3, 756/3.0=2, 757/4.8=2, 138/4.0=1 H CYS 49 + HB3 ARG 74 OK 13 98 - 13 - 762=3, 756/3.0=2, 757/4.5=2, 138/4.0=1 H ARG 78 + HB3 ARG 74 OK 12 97 - 13 - 296/7.7=3, 2714/6.1=2, 301/4.5=2, 2673/2.5=2 H GLY 106 - HB3 ARG 374 lone 4 57 - 7 - 2670/3.0=3, ~3608=1 H GLY 106 - HB3 ARG 74 lone 4 57 - 7 - 2670/3.0=3, ~3608=1 H LEU 84 - HB3 GLU 341 lone 3 87 - 3 - H LEU 84 - HB3 GLU 41 lone 3 87 - 3 - H ARG 108 - HB3 GLU 341 lone 2 72 - 3 - H ARG 108 - HB3 GLU 41 lone 2 72 - 3 - H ARG 78 - HB3 GLU 341 lone 2 88 - 2 - H CYS 49 - HB3 GLU 341 lone 2 89 - 2 - H ARG 78 - HB3 GLU 41 lone 2 88 - 2 - H CYS 49 - HB3 GLU 41 lone 1 89 - 2 - H GLY 106 - HB3 GLU 341 lone 0 49 - 1 - H GLY 106 - HB3 GLU 41 lone 0 49 - 1 - Peak 2673 from c13no.peaks (8.03, 1.59, 27.31 ppm; 4.18 A): 8 out of 20 assignments used, quality = 0.91: H ARG 108 + QG ARG 374 OK 51 97 - 54 - 1250=17, 499/3.4=7, 1248/2.5=7, 502/2.1=6...(15) H ARG 108 + QG ARG 74 OK 51 97 - 53 - 1250=17, 499/3.4=7, 1248/2.5=7, 502/2.1=6...(16) H LEU 84 + QG ARG 74 OK 16 83 - 20 - 1082/6.4=4, 2672/2.5=4, 3.6/2655=3, 1081/6.4=3...(6) H LEU 84 + QG ARG 374 OK 16 83 - 20 - 1082/6.7=4, 2672/2.5=4, 3.6/2655=3, 1081/6.7=2...(6) H ARG 78 + QG ARG 374 OK 15 100 - 15 - 296/7.5=5, 2672/2.5=3, 301/4.8=2, 2714/6.2=2 H ARG 78 + QG ARG 74 OK 14 100 - 14 - 296/7.5=4, 2672/2.5=3, 300/8.0=2, 301/4.8=2 H CYS 49 + QG ARG 374 OK 13 100 - 13 - 2672/2.5=3, 756/3.4=2, 757/4.8=2, 138/4.3=2 H CYS 49 + QG ARG 74 OK 13 100 - 12 - 2672/2.5=3, 756/3.4=2, 757/4.8=2, 138/4.1=2 H ARG 124 - QG ARG 374 poor 10 68 - 14 - 1337/2.5=2, 1338/2.5=1, 2669/2.1=1 H ARG 124 - QG ARG 74 poor 9 68 - 14 - 1337/2.5=2, 1338/2.5=1, 2669/2.1=1 H CYS 49 - HG LEU 45 poor 7 60 - 13 - 759/3.7=5, 757/6.8=1 H CYS 49 - HG LEU 345 poor 7 60 - 12 - 759/4.3=5 H LEU 84 - HG LEU 345 poor 5 43 - 12 - 1080/2.1=1, 3.6/2655=1 H LEU 84 - HG LEU 45 poor 5 43 - 11 - 1080/2.1=1, 3.6/2655=1 H ARG 108 - HG LEU 45 lone 1 54 - 2 - H ARG 108 - HG LEU 345 lone 1 54 - 2 - H ARG 78 - HG LEU 345 lone 1 60 - 1 - H ARG 78 - HG LEU 45 lone 1 60 - 1 - H ARG 124 - HG LEU 45 lone 0 34 - 1 - H ARG 124 - HG LEU 345 lone 0 34 - 1 - Peak 2674 from c13no.peaks (7.48, 1.59, 27.31 ppm; 5.12 A): 4 out of 12 assignments used, quality = 0.76: H GLN 107 + QG ARG 374 OK 34 87 - 39 - 4.6/1250=12, 526/3.4=5, 3.2/2657=4, ~2658=4...(12) H GLN 107 + QG ARG 74 OK 34 87 - 39 - 4.6/1250=12, 526/3.4=5, 3.2/2657=4, ~2658=4...(12) HE21 GLN 107 + QG ARG 74 OK 26 99 - 27 - 505/2.1=7, 6.5/1250=7, 4.0/2657=4, 505/6.3=2...(6) HE21 GLN 107 + QG ARG 374 OK 26 99 - 26 - 505/2.1=7, 6.5/1250=7, 4.0/2657=4, 505/5.9=2...(6) H SER 111 - QG ARG 374 poor 10 68 - 14 - 4.8/2654=3, 8.6/2655=2, 1264/6.9=2, ~3732=1...(6) H SER 111 - QG ARG 74 poor 10 68 - 14 - 4.8/2654=3, 8.6/2655=2, 1264/6.6=2, ~3732=1 H SER 111 - HG LEU 345 lone 3 34 - 9 - ~3193=2, 3199/2.1=2, 3194/2.1=2, ~3737=1 H SER 111 - HG LEU 45 lone 3 34 - 9 - ~3193=2, 3199/2.1=2, 3194/2.1=2, ~3737=1 H GLN 107 - HG LEU 45 lone 2 46 - 4 - H GLN 107 - HG LEU 345 lone 2 46 - 4 - HE21 GLN 107 - HG LEU 45 lone 1 58 - 2 - HE21 GLN 107 - HG LEU 345 lone 1 58 - 2 - Peak 2675 from c13no.peaks (3.18, 4.00, 51.25 ppm; 3.53 A): 3 out of 8 assignments used, quality = 1.00: HD3 PRO 75 + HD2 PRO 75 OK 99 99 - 100 - 1.8=100 HD3 PRO 75 + HD2 PRO 375 OK 65 99 - 65 - 2689=11, 3.6/1006=5, 2704/4.8=5, 1005/3.6=5...(25) QD ARG 74 + HD2 PRO 75 OK 48 97 - 49 - 6.2=18, 1270/4.5=7, 2653/3.8=6, 5.2/2706=6...(14) QD ARG 74 - HD2 PRO 375 OK 38 97 - 40 - 5.2/2706=5, 2653/3.8=4, 2659/4.8=4, 1270/4.8=4...(18) HD3 ARG 70 - HD2 PRO 375 OK 30 83 - 37 - 3.0/2594=4, 1.8/2592=4, 2605/4.8=4, 5.2/2687=4...(16) HD3 ARG 70 - HD2 PRO 75 OK 30 83 - 36 - 3.0/2594=4, 1.8/2592=4, 2605/4.8=4, 5.2/2687=3...(16) HD2 ARG 44 - HD2 PRO 375 lone 9 100 - 8 - 1819/2.2=2 HD2 ARG 44 - HD2 PRO 75 lone 8 100 - 8 - 1819/2.2=2 Peak 2676 from c13no.peaks (1.54, 4.35, 64.12 ppm; 4.44 A): 8 out of 18 assignments used, quality = 0.90: HG3 ARG 70 + HA PRO 75 OK 36 96 - 38 - 2604/5.6=7, 2594/3.6=6, 2678/3.6=6, 2580/3.5=3...(13) HG3 ARG 70 + HA PRO 375 OK 36 96 - 38 - 2604/5.9=7, 2594/3.6=6, 2678/3.6=6, 2580/3.5=3...(14) QG ARG 108 + HA PRO 75 OK 28 96 - 30 - 3650/5.6=7, 2682/3.6=5, 2678/3.6=4, 7.1/2692=3...(9) QG ARG 108 + HA PRO 375 OK 28 96 - 29 - 3650/5.9=6, 2682/3.6=5, 2678/3.6=4, 7.1/2692=3...(9) HB3 ARG 78 + HA PRO 375 OK 22 96 - 23 - 4.0/2714=6, 1009/3.5=3, 1019/6.9=3, 6.4/2694=2...(10) HB3 ARG 78 + HA PRO 75 OK 21 96 - 22 - 4.0/2714=5, 1009/3.6=3, 1019/6.9=2, 6.4/2694=2...(9) HB2 LEU 96 + HA PRO 375 OK 12 100 - 12 - 3.0/2692=2, ~2696=1, 2678/3.6=1, 1.8/2694=1...(6) HB2 LEU 96 + HA PRO 75 OK 12 100 - 12 - 3.0/2692=2, ~2696=1, 2678/3.6=1, 1.8/2694=1 QB ALA 117 - HA PRO 75 lone 8 87 - 9 - 5.9/2715=4, 8.0/2716=2 QB ALA 117 - HA PRO 375 lone 8 87 - 9 - 5.9/2715=4, 8.0/2716=2 QB ALA 63 - HA PRO 375 lone 4 98 - 4 - QB ALA 63 - HA PRO 75 lone 4 98 - 4 - HB3 LEU 122 - HA PRO 375 lone 3 60 - 5 - 1.8/2692=1, ~2696=1 HB3 LEU 122 - HA PRO 75 lone 3 60 - 5 - 1.8/2692=1, ~2696=1 HB3 LEU 68 - HA PRO 75 lone 3 71 - 4 - HB3 LEU 68 - HA PRO 375 lone 3 71 - 4 - ?HB3 LEU 73 - HA PRO 75 lone 1 57 - 1 - ?HB3 LEU 73 - HA PRO 375 lone 1 57 - 1 - Peak 2677 from c13no.peaks (1.82, 3.18, 51.25 ppm; 3.73 A): 7 out of 24 assignments used, quality = 0.89: HB3 ARG 74 + HD3 PRO 75 OK 55 76 - 72 - 4.5=57, 4.0/2704=10, 2684/1.8=6, 2.5/2656=5...(13) HB3 ARG 74 + HD3 PRO 375 OK 35 76 - 46 - 4.0/2704=8, 4.5/2689=4, 2.5/2656=3, 2684/1.8=3...(23) HG LEU 84 + HD3 PRO 375 OK 22 100 - 22 - 2.1/2680=6, ~3006=5, ~2683=4, ~2697=3...(7) HG LEU 84 + HD3 PRO 75 OK 21 100 - 21 - 2.1/2680=6, ~3006=5, ~2683=4, ~2697=3...(7) HG3 PRO 112 + HD3 PRO 375 OK 17 100 - 18 - 3781/3.8=2, 2684/1.8=2, 2.3/1009=2, ~2686=1 HG3 PRO 112 + HD3 PRO 75 OK 17 100 - 17 - 3781/3.8=2, 2684/1.8=2, 2.3/1009=2, ~2686=1 HG LEU 87 + HD3 PRO 375 OK 15 96 - 16 - 2.1/2680=3, 3132/7.3=3, ~2683=2, 3125/7.3=2...(7) HG LEU 87 - HD3 PRO 75 OK 14 96 - 15 - 2.1/2680=3, 3132/7.9=3, ~2683=2, 2684/1.8=2...(6) HG LEU 86 - HD3 PRO 375 OK 13 92 - 14 - ~3264=7, 3066/7.3=2, 2684/1.8=2, 2693/3.6=1 HG LEU 86 - HD3 PRO 75 OK 13 92 - 14 - ~3264=7, 3066/7.9=2, 2684/1.8=1, 2693/3.6=1 HB ILE 100 - HD3 PRO 375 OK 13 99 - 13 - 426/1.8=2, 429/4.8=1, 3.0/2689=1, ~1617=1 HB ILE 100 - HD3 PRO 75 OK 13 99 - 13 - 426/1.8=2, 429/4.8=1, 3.0/2689=1, ~1617=1 HB3 ARG 124 - HD3 PRO 375 OK 10 78 - 13 - 3.0/1005=2, 4.0/2703=2, 1242/3.6=1, ~2696=1...(6) HB3 ARG 124 - HD3 PRO 75 poor 10 78 - 12 - 3.0/1005=2, 4.0/2703=1, ~2696=1, 1242/3.6=1...(6) HG2 ARG 123 - HD3 PRO 375 lone 9 100 - 9 - 2684/1.8=1, ~3549=1, 5.2/2703=1, 3.9/2690=1 HG2 ARG 123 - HD3 PRO 75 lone 9 100 - 9 - 2684/1.8=1, 5.2/2703=1, ~3549=1, 3.9/2690=1 HG2 ARG 103 - HD3 PRO 375 lone 5 96 - 6 - 7.2/1589=1 HG2 ARG 103 - HD3 PRO 75 lone 5 96 - 5 - 7.2/1589=1 HG2 GLN 91 - HD3 PRO 375 lone 4 89 - 5 - 1404/7.1=1 HG2 GLN 91 - HD3 PRO 75 lone 4 89 - 5 - 1404/6.9=1 HB2 LEU 122 - HD3 PRO 375 lone 4 65 - 6 - 3.0/2690=1 HB2 LEU 122 - HD3 PRO 75 lone 4 65 - 6 - 3.0/2690=1 HB3 GLU 41 - HD3 PRO 375 lone 1 71 - 2 - HB3 GLU 41 - HD3 PRO 75 lone 1 71 - 2 - Peak 2678 from c13no.peaks (1.53, 3.18, 51.25 ppm; 4.30 A): 4 out of 18 assignments used, quality = 0.94: HG3 ARG 70 + HD3 PRO 375 OK 59 100 - 59 - 3.8/2688=9, 2594/1.8=8, 2604/4.8=8, 2587=7...(21) HG3 ARG 70 + HD3 PRO 75 OK 57 100 - 58 - 3.8/2688=9, 2594/1.8=8, 2604/4.8=8, 2587=6...(20) QG ARG 108 + HD3 PRO 375 OK 43 100 - 44 - 3650/4.8=8, 2682/1.8=6, 3.4/2690=6, 4.4/2688=5...(14) QG ARG 108 + HD3 PRO 75 OK 42 100 - 42 - 3650/4.8=8, 2682/1.8=6, 3.4/2690=6, 4.4/2688=4...(13) HB3 ARG 78 - HD3 PRO 375 OK 13 100 - 13 - 1009/5.6=2, 2682/1.8=2, 2676/3.6=2, 1019/8.4=2 HB2 LEU 96 - HD3 PRO 375 OK 12 95 - 13 - 1.8/2681=2, 7.1/1115=2, 2682/1.8=1, 2676/3.6=1...(6) HB2 LEU 96 - HD3 PRO 75 OK 12 95 - 13 - 1.8/2681=2, 7.1/1115=2, 2682/1.8=1, 2676/3.6=1...(7) HB3 ARG 78 - HD3 PRO 75 OK 11 100 - 11 - 2676/3.6=2, 2682/1.8=2, 1009/5.6=2, 1019/8.4=1 HB2 ARG 44 - HD3 PRO 375 lone 5 60 - 9 - 2.9/1828=1, 4.7/651=1, 3.9/1803=1 HB2 ARG 44 - HD3 PRO 75 lone 5 60 - 8 - 2.9/1828=1, 3.9/1803=1 QB ALA 117 - HD3 PRO 375 lone 5 98 - 5 - QB ALA 117 - HD3 PRO 75 lone 5 98 - 5 - HB3 LEU 68 - HD3 PRO 375 lone 4 90 - 5 - HB3 LEU 68 - HD3 PRO 75 lone 4 90 - 4 - QB ALA 63 - HD3 PRO 375 lone 3 87 - 3 - QB ALA 63 - HD3 PRO 75 lone 3 87 - 3 - ?HB3 LEU 73 - HD3 PRO 375 lone 1 58 - 1 - ?HB3 LEU 73 - HD3 PRO 75 lone 0 58 - 1 - Peak 2679 from c13no.peaks (1.27, 3.18, 51.25 ppm; 4.80 A): 2 out of 10 assignments used, quality = 0.77: HB2 LEU 73 + HD3 PRO 375 OK 54 95 - 57 - 4.6/2704=11, 998/4.8=8, 1.8/2681=7, 3.8/2703=6...(21) HB2 LEU 73 + HD3 PRO 75 OK 50 95 - 53 - 7.5=26, 4.6/2704=14, 1.8/2681=6, 3.8/2703=6...(10) QG2 THR 56 - HD3 PRO 375 lone 8 95 - 8 - 2.1/2690=1 QG2 THR 56 - HD3 PRO 75 lone 7 95 - 7 - 2.1/2690=1 QB ALA 116 - HD3 PRO 375 lone 7 76 - 9 - 1618/7.3=2, 998/4.8=1 HG3 GLN 91 - HD3 PRO 375 lone 7 98 - 7 - 3215/8.1=1 QB ALA 116 - HD3 PRO 75 lone 6 76 - 8 - 1618/7.9=1, 998/4.8=1 HG3 GLN 91 - HD3 PRO 75 lone 6 98 - 6 - 3215/7.5=1 ?HB3 LEU 73 - HD3 PRO 375 lone 5 91 - 6 - 998/4.8=1 ?HB3 LEU 73 - HD3 PRO 75 lone 5 91 - 5 - 998/4.8=1 Peak 2680 from c13no.peaks (0.74, 3.18, 51.25 ppm; 3.96 A): 8 out of 12 assignments used, quality = 0.88: QD1 LEU 84 + HD3 PRO 375 OK 41 100 - 41 - 3007/3.6=9, 3006/1.8=8, 2697/2.9=6, 3067/7.3=4...(11) QD1 LEU 84 + HD3 PRO 75 OK 39 100 - 39 - 3007/3.6=9, 3006/1.8=8, 2697/2.9=6, 3026/4.8=3...(11) QD1 LEU 87 + HD3 PRO 375 OK 23 100 - 23 - 3133/7.3=4, 2683/1.8=3, 2697/2.9=3, 3115/7.3=2...(8) QD1 LEU 87 + HD3 PRO 75 OK 21 100 - 21 - 3133/7.9=3, 2683/1.8=3, 2697/2.9=3, 2695/3.6=2...(9) ?HB3 LEU 73 + HD3 PRO 375 OK 17 95 - 18 - 2683/1.8=4, 2697/2.9=3, 2695/3.6=3, 1003/4.8=2 ?HB3 LEU 73 + HD3 PRO 75 OK 16 95 - 17 - 2683/1.8=4, 2697/2.9=3, 2695/3.6=3, 1003/4.8=2 QD1 LEU 65 + HD3 PRO 375 OK 12 98 - 12 - 2683/1.8=2, 2697/2.9=2, 2695/3.6=1, 2361/7.3=1 QD1 LEU 65 + HD3 PRO 75 OK 12 98 - 12 - 2683/1.8=2, 2697/2.9=2, 2695/3.6=1, 2361/7.9=1 QD2 LEU 45 - HD3 PRO 375 lone 9 92 - 10 - 2683/1.8=1 QD2 LEU 45 - HD3 PRO 75 lone 9 92 - 9 - 2683/1.8=1, 2697/2.9=1 QD2 LEU 89 - HD3 PRO 375 lone 8 99 - 8 - 2683/1.8=1 QD2 LEU 89 - HD3 PRO 75 lone 7 99 - 7 - 2683/1.8=1, 2697/2.9=1 Peak 2681 from c13no.peaks (0.93, 3.18, 51.25 ppm; 5.08 A): 6 out of 12 assignments used, quality = 0.82: ?HB3 LEU 73 + HD3 PRO 375 OK 33 100 - 33 - 999/4.8=12, 1894/7.3=4, 1895/7.3=3, 753/7.9=3...(9) ?HB3 LEU 73 + HD3 PRO 75 OK 30 100 - 30 - 999/4.8=11, 1894/7.9=4, 1911/7.5=3, 753/7.7=3...(8) QD1 LEU 93 + HD3 PRO 375 OK 28 100 - 28 - ~3277=3, 7.8/1115=2, 999/4.8=2, 2.1/2702=2...(15) QD1 LEU 93 + HD3 PRO 75 OK 28 100 - 28 - ~3277=3, 7.8/1115=2, 999/4.8=2, 2.1/2702=2...(15) HB3 LEU 96 + HD3 PRO 75 OK 14 95 - 14 - 7.1/1115=3, 1.8/2678=2, ~3265=2, ~2696=2...(7) HB3 LEU 96 + HD3 PRO 375 OK 14 95 - 14 - 7.1/1115=3, 1.8/2678=2, ~3265=2, ~2696=2...(7) QD1 LEU 118 - HD3 PRO 375 lone 5 100 - 5 - QD1 LEU 118 - HD3 PRO 75 lone 5 100 - 5 - QG1 VAL 88 - HD3 PRO 375 lone 5 68 - 7 - 6.6/2680=2 QG1 VAL 88 - HD3 PRO 75 lone 5 68 - 7 - 6.6/2680=2 QD2 LEU 118 - HD3 PRO 375 lone 4 87 - 5 - QD2 LEU 118 - HD3 PRO 75 lone 4 87 - 5 - Peak 2682 from c13no.peaks (1.53, 4.00, 51.25 ppm; 4.25 A): 4 out of 18 assignments used, quality = 0.96: HG3 ARG 70 + HD2 PRO 375 OK 60 100 - 60 - 2594=10, 2604/4.8=8, 2678/1.8=8, 3.8/2687=8...(21) HG3 ARG 70 + HD2 PRO 75 OK 59 100 - 59 - 2594=10, 2604/4.8=8, 3.8/2687=8, 2678/1.8=8...(20) QG ARG 108 + HD2 PRO 375 OK 51 100 - 51 - 3650/4.8=8, 3632=8, 2678/1.8=6, 3.4/2691=6...(15) QG ARG 108 + HD2 PRO 75 OK 50 100 - 50 - 3650/4.8=8, 3632=8, 2678/1.8=6, 3.4/2691=5...(14) HB3 ARG 78 - HD2 PRO 375 OK 19 100 - 19 - 4.0/301=3, 1009/5.6=2, 2676/3.6=2, 6.4/1735=2...(7) HB3 ARG 78 - HD2 PRO 75 OK 17 100 - 17 - 4.0/301=3, 2676/3.6=2, 1009/5.6=2, 6.4/1735=2...(6) HB2 LEU 96 - HD2 PRO 75 OK 11 95 - 12 - ~2681=2, 2678/1.8=2, 2676/3.6=1, ~3265=1 HB2 LEU 96 - HD2 PRO 375 OK 11 95 - 12 - ~2681=2, 2678/1.8=2, 2676/3.6=1, ~3265=1 HB3 LEU 68 - HD2 PRO 75 lone 4 90 - 4 - HB3 LEU 68 - HD2 PRO 375 lone 4 90 - 4 - QB ALA 117 - HD2 PRO 375 lone 4 98 - 4 - QB ALA 117 - HD2 PRO 75 lone 4 98 - 4 - HB2 ARG 44 - HD2 PRO 375 lone 4 60 - 6 - HB2 ARG 44 - HD2 PRO 75 lone 4 60 - 6 - QB ALA 63 - HD2 PRO 375 lone 3 87 - 4 - QB ALA 63 - HD2 PRO 75 lone 3 87 - 3 - ?HB3 LEU 73 - HD2 PRO 375 lone 1 58 - 1 - ?HB3 LEU 73 - HD2 PRO 75 lone 1 58 - 1 - Peak 2683 from c13no.peaks (0.75, 4.00, 51.25 ppm; 4.15 A): 8 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + HD2 PRO 375 OK 43 93 - 47 - 3006=9, 3007/3.6=9, 2680/1.8=7, 2697/2.9=6...(12) QD1 LEU 84 + HD2 PRO 75 OK 42 93 - 45 - 3006=9, 3007/3.6=9, 2680/1.8=7, 2697/2.9=6...(12) QD1 LEU 87 + HD2 PRO 375 OK 24 93 - 25 - 3133/7.3=4, 2680/1.8=4, 2697/2.9=3, 3115/7.3=3...(9) QD1 LEU 87 + HD2 PRO 75 OK 22 93 - 24 - 2680/1.8=4, 3133/7.9=3, 2697/2.9=3, 2695/3.6=2...(10) ?HB3 LEU 73 + HD2 PRO 375 OK 20 96 - 20 - 2680/1.8=4, 2697/2.9=4, 2695/3.6=3, 1003/4.8=3 ?HB3 LEU 73 + HD2 PRO 75 OK 19 96 - 20 - 2680/1.8=4, 2697/2.9=4, 2695/3.6=3, 1003/4.8=3 QD1 LEU 65 + HD2 PRO 375 OK 16 100 - 16 - 2680/1.8=2, 2697/2.9=2, 2394=2, 2361/7.3=2...(6) QD1 LEU 65 + HD2 PRO 75 OK 16 100 - 16 - 2680/1.8=2, 2697/2.9=2, 2394=2, 2695/3.6=1...(6) QD2 LEU 89 - HD2 PRO 375 lone 8 90 - 9 - 2680/1.8=1, 2697/2.9=1 QD2 LEU 45 - HD2 PRO 375 poor 8 73 - 11 - 2680/1.8=2, 2697/2.9=1 QD2 LEU 89 - HD2 PRO 75 lone 8 90 - 9 - 2680/1.8=1, 2697/2.9=1 QD2 LEU 45 - HD2 PRO 75 poor 8 73 - 10 - 2680/1.8=2, 2697/2.9=1 Peak 2684 from c13no.peaks (1.82, 4.00, 51.25 ppm; 3.83 A): 7 out of 24 assignments used, quality = 0.91: HB3 ARG 74 + HD2 PRO 75 OK 57 76 - 75 - 4.5=61, 4.0/2706=10, 2677/1.8=7, 3.2/2675=4...(11) HB3 ARG 74 + HD2 PRO 375 OK 34 76 - 45 - 4.0/2706=8, 4.5/2689=5, 2677/1.8=4, 2665/4.8=3...(20) HG LEU 84 + HD2 PRO 375 OK 22 100 - 22 - 2.1/3006=7, ~2680=4, ~2697=3, 2677/1.8=3...(6) HG LEU 84 + HD2 PRO 75 OK 21 100 - 21 - 2.1/3006=7, ~2680=4, ~2697=3, 2677/1.8=3...(6) HG3 PRO 112 + HD2 PRO 375 OK 21 100 - 21 - 3781/3.8=2, 2.3/2686=2, 2677/1.8=2, 1052=2...(7) HG3 PRO 112 + HD2 PRO 75 OK 20 100 - 20 - 3781/3.8=2, 2.3/2686=2, 2677/1.8=2, 1052=1...(7) HB ILE 100 + HD2 PRO 375 OK 17 99 - 17 - 426=3, 2677/1.8=2, 2.1/1617=1, 3.2/2732=1...(6) HB ILE 100 - HD2 PRO 75 OK 17 99 - 17 - 426=3, 2677/1.8=2, 2.1/1617=1, 3.2/2732=1...(6) HG LEU 87 - HD2 PRO 375 OK 17 96 - 17 - 3132/7.3=3, 2.1/2683=3, ~2680=2, 3125/7.3=2...(7) HG LEU 86 - HD2 PRO 375 OK 15 92 - 17 - ~3264=8, 3066/7.3=3, 2677/1.8=2, 3548=1 HG LEU 87 - HD2 PRO 75 OK 15 96 - 16 - 2.1/2683=3, 3132/7.9=3, ~2680=2, 2677/1.8=2...(6) HG LEU 86 - HD2 PRO 75 OK 15 92 - 16 - ~3264=8, 3066/7.9=2, 2677/1.8=2, 3548=1 HG2 ARG 123 - HD2 PRO 375 OK 13 100 - 12 - 3548=2, 1.8/3549=2, 5.2/2707=1, 3.9/2691=1 HG2 ARG 123 - HD2 PRO 75 OK 12 100 - 12 - 3548=2, 1.8/3549=2, 5.2/2707=1, 3.9/2691=1 HB3 ARG 124 - HD2 PRO 375 OK 11 78 - 14 - 3.0/1006=2, 4.0/2707=2, ~2696=2, 1242/3.6=2...(7) HB3 ARG 124 - HD2 PRO 75 OK 11 78 - 14 - 3.0/1006=2, 4.0/2707=2, ~2696=1, 1242/3.6=1...(6) HG2 ARG 103 - HD2 PRO 375 lone 7 96 - 7 - 1.8/3549=1 HG2 ARG 103 - HD2 PRO 75 lone 7 96 - 7 - 1.8/3549=1 HG2 GLN 91 - HD2 PRO 375 lone 5 89 - 6 - 1404/7.1=1 HG2 GLN 91 - HD2 PRO 75 lone 5 89 - 6 - 1404/6.9=1 HB2 LEU 122 - HD2 PRO 375 lone 5 65 - 7 - 3.0/2691=1 HB2 LEU 122 - HD2 PRO 75 lone 5 65 - 7 - 3.0/2691=1, 3.1/4005=1 HB3 GLU 41 - HD2 PRO 375 lone 2 71 - 2 - HB3 GLU 41 - HD2 PRO 75 lone 2 71 - 2 - Peak 2685 from c13no.peaks (2.00, 4.00, 51.25 ppm; 3.60 A): 2 out of 30 assignments used, quality = 0.99: QG PRO 75 + HD2 PRO 75 OK 98 98 - 100 - 2.2=100 QG PRO 75 + HD2 PRO 375 OK 64 98 - 66 - 2.2/2689=8, 2.0/2686=7, 3.5/1006=6, 2699=5...(27) QB GLU 76 - HD2 PRO 375 OK 44 100 - 44 - 2738/5.6=5, 3.4/310=5, ~2705=5, ~2719=4...(22) QB GLU 76 - HD2 PRO 75 OK 43 100 - 44 - 6.9=14, ~2705=5, ~2719=5, 3.4/310=5...(13) QB ARG 70 - HD2 PRO 375 OK 42 89 - 48 - 2.5/2687=7, ~2688=5, 2.5/2594=5, 2583/1.8=4...(19) QB ARG 70 - HD2 PRO 75 OK 42 89 - 47 - 2.5/2687=7, ~2688=5, 2.5/2594=5, 2583/1.8=4...(18) HB2 PRO 109 - HD2 PRO 375 OK 33 100 - 33 - 3.0/2687=5, ~2696=4, 2.3/2686=3, ~2688=3...(13) HB2 PRO 109 - HD2 PRO 75 OK 32 100 - 33 - 3.0/2687=5, ~2696=4, 2.3/2686=3, ~2688=3...(13) HG LEU 93 - HD2 PRO 375 OK 16 100 - 16 - ~2681=2, 3.0/3277=1, 2699=1, 2702/1.8=1 HG LEU 93 - HD2 PRO 75 OK 16 100 - 16 - ~2681=2, 3.0/3277=1, 2699=1, 2702/1.8=1 QB ARG 123 - HD2 PRO 375 OK 12 78 - 15 - 2.5/2691=2, 4.0/2707=2, 2.5/3549=1, 2.5/3548=1 QB ARG 123 - HD2 PRO 75 OK 11 78 - 14 - 2.5/2691=2, 4.0/2707=2, 2.5/3549=1, 2.5/3548=1 HB2 ARG 103 - HD2 PRO 375 lone 8 100 - 8 - HB2 ARG 103 - HD2 PRO 75 lone 7 100 - 7 - HB3 GLU 60 - HD2 PRO 375 lone 4 98 - 4 - 2234/4.8=1 HB3 GLU 60 - HD2 PRO 75 lone 4 98 - 4 - 2234/4.8=1 QB GLN 82 - HD2 PRO 375 lone 4 100 - 4 - QB GLN 82 - HD2 PRO 75 lone 4 100 - 4 - HB3 PRO 98 - HD2 PRO 375 lone 3 99 - 3 - HB3 PRO 98 - HD2 PRO 75 lone 3 99 - 3 - HB2 GLU 113 - HD2 PRO 375 lone 3 81 - 3 - HB2 GLU 113 - HD2 PRO 75 lone 3 81 - 3 - HB3 PRO 126 - HD2 PRO 375 lone 2 93 - 2 - HB3 PRO 126 - HD2 PRO 75 lone 2 93 - 2 - HB2 GLU 81 - HD2 PRO 375 lone 2 87 - 2 - HB2 GLU 81 - HD2 PRO 75 lone 1 87 - 2 - HB2 GLU 53 - HD2 PRO 75 lone 1 78 - 2 - HB2 GLU 53 - HD2 PRO 375 lone 1 78 - 2 - QB GLU 54 - HD2 PRO 375 lone 1 78 - 1 - QB GLU 54 - HD2 PRO 75 lone 1 78 - 1 - Peak 2686 from c13no.peaks (2.09, 4.00, 51.25 ppm; 3.78 A): 2 out of 30 assignments used, quality = 1.00: QB PRO 75 + HD2 PRO 75 OK 100 100 - 100 - 2.9=100 QB PRO 75 + HD2 PRO 375 OK 67 100 - 67 - 2.2/1006=9, 2.9/2689=7, 1009/1.8=7, 247/3.6=6...(27) HG2 PRO 109 - HD2 PRO 375 OK 31 95 - 33 - 2.3/2687=6, ~2696=4, ~2688=4, 1009/1.8=3...(13) HG2 PRO 109 - HD2 PRO 75 OK 31 95 - 33 - 2.3/2687=6, ~2696=4, ~2688=4, 1009/1.8=3...(13) HB2 PRO 112 - HD2 PRO 375 OK 21 100 - 21 - 1009/1.8=2, 3802/3.8=2, 2.3/2684=2, 486=1...(8) HB2 PRO 112 - HD2 PRO 75 OK 20 100 - 20 - 1009/1.8=2, 3802/3.8=2, 2.3/2684=2, 486=1...(7) QB GLN 105 - HD2 PRO 375 lone 7 100 - 7 - QB GLN 105 - HD2 PRO 75 lone 6 100 - 6 - HG3 PRO 97 - HD2 PRO 375 lone 3 99 - 3 - HG3 PRO 97 - HD2 PRO 75 lone 3 99 - 3 - QB GLU 114 - HD2 PRO 375 lone 3 81 - 3 - QB GLU 85 - HD2 PRO 375 lone 3 57 - 4 - 6.3/3006=2 QB GLU 114 - HD2 PRO 75 lone 2 81 - 3 - QB GLU 85 - HD2 PRO 75 lone 3 57 - 4 - 6.3/3006=2 HG3 PRO 98 - HD2 PRO 75 lone 2 98 - 2 - HG3 PRO 98 - HD2 PRO 375 lone 2 98 - 2 - QB GLU 67 - HD2 PRO 375 lone 2 60 - 4 - QB GLU 67 - HD2 PRO 75 lone 2 60 - 4 - HB3 PRO 58 - HD2 PRO 75 lone 2 87 - 2 - HB3 PRO 58 - HD2 PRO 375 lone 2 87 - 2 - QG PRO 126 - HD2 PRO 375 lone 2 71 - 2 - QG PRO 126 - HD2 PRO 75 lone 2 71 - 2 - QB GLN 59 - HD2 PRO 375 lone 1 89 - 1 - QB GLN 59 - HD2 PRO 75 lone 1 89 - 1 - HB2 LEU 118 - HD2 PRO 375 lone 1 63 - 2 - HB2 LEU 118 - HD2 PRO 75 lone 1 63 - 2 - HG3 PRO 40 - HD2 PRO 375 lone 1 87 - 1 - HG3 PRO 40 - HD2 PRO 75 lone 1 87 - 1 - HB3 PRO 38 - HD2 PRO 375 lone 1 95 - 1 - HB3 PRO 38 - HD2 PRO 75 lone 1 95 - 1 - Peak 2687 from c13no.peaks (3.62, 4.00, 51.25 ppm; 4.19 A): 4 out of 4 assignments used, quality = 0.92: HA ARG 70 + HD2 PRO 375 OK 54 100 - 54 - 2688/1.8=12, 2610/4.8=10, 3.8/2594=6, 212/2.2=3...(19) HA ARG 70 + HD2 PRO 75 OK 54 100 - 54 - 2688/1.8=12, 2610/4.8=10, 3.8/2594=6, 212/2.2=3...(19) HD3 PRO 109 + HD2 PRO 375 OK 39 83 - 48 - 2688/1.8=7, 3.8/2691=5, 314/4.8=4, ~2696=4...(19) HD3 PRO 109 + HD2 PRO 75 OK 39 83 - 47 - 2688/1.8=7, 3.8/2691=5, 314/4.8=4, ~2696=4...(20) Peak 2688 from c13no.peaks (3.62, 3.18, 51.25 ppm; 4.12 A): 4 out of 4 assignments used, quality = 0.88: HA ARG 70 + HD3 PRO 375 OK 51 99 - 52 - 2687/1.8=11, 2610/4.8=10, 1188=7, 3.8/2678=5...(18) HA ARG 70 + HD3 PRO 75 OK 50 99 - 50 - 2687/1.8=11, 2610/4.8=10, 1188=7, 3.8/2678=5...(17) HD3 PRO 109 + HD3 PRO 375 OK 31 71 - 43 - 2687/1.8=8, 3.8/2690=5, 314/4.8=4, ~2696=4...(17) HD3 PRO 109 + HD3 PRO 75 OK 30 71 - 42 - 2687/1.8=8, 3.8/2690=5, ~2696=4, 314/4.8=4...(18) Peak 2689 from c13no.peaks (4.00, 3.18, 51.25 ppm; 3.47 A): 2 out of 20 assignments used, quality = 1.00: HD2 PRO 75 + HD3 PRO 75 OK 100 100 - 100 - 1.8=100 HD2 PRO 75 + HD3 PRO 375 OK 63 100 - 63 - 2675=9, 1006/3.6=5, 3.6/1005=5, 4.8/2704=5...(26) HA GLN 71 - HD3 PRO 375 OK 14 76 - 19 - 5.4/2688=4, 313/4.8=2, 5.0/2583=2, ~219=2...(9) HA GLN 71 - HD3 PRO 75 OK 14 76 - 18 - 5.4/2688=3, 313/4.8=2, 5.0/2583=2, 6.4/2703=2...(9) HA ILE 100 - HD3 PRO 375 OK 11 98 - 11 - 3462/8.1=1, 423/4.8=1 HA ILE 100 - HD3 PRO 75 OK 11 98 - 11 - 3462/7.5=1 HB3 SER 111 - HD3 PRO 375 poor 10 99 - 10 - 1.8/2690=2, ~2691=1, 3733/3.8=1 HA PRO 112 - HD3 PRO 375 poor 10 78 - 13 - 2.3/1009=2, 1036/3.8=1, ~2686=1, 3.8/2677=1 HB3 SER 111 - HD3 PRO 75 lone 10 99 - 10 - 1.8/2690=2, ~2691=1, 3733/3.8=1 HA PRO 112 - HD3 PRO 75 poor 9 78 - 12 - 2.3/1009=1, 1036/3.8=1, ~2686=1, 3.8/2677=1 HA PHE 92 - HD3 PRO 375 lone 7 98 - 7 - 6.7/2681=1 HA PHE 92 - HD3 PRO 75 lone 7 98 - 7 - 6.7/2681=1 HB3 SER 79 - HD3 PRO 375 lone 5 100 - 5 - HB3 SER 79 - HD3 PRO 75 lone 4 100 - 4 - HA ARG 46 - HD3 PRO 375 lone 3 81 - 4 - HA ARG 46 - HD3 PRO 75 lone 3 81 - 3 - QA GLY 121 - HD3 PRO 375 lone 3 71 - 4 - QA GLY 121 - HD3 PRO 75 lone 2 71 - 3 - HA GLN 105 - HD3 PRO 375 lone 2 63 - 4 - HA GLN 105 - HD3 PRO 75 lone 2 63 - 4 - Peak 2690 from c13no.peaks (4.31, 3.18, 51.25 ppm; 3.86 A): 7 out of 18 assignments used, quality = 0.78: HA ARG 108 + HD3 PRO 375 OK 37 98 - 38 - 2691/1.8=7, 312/4.8=5, 3.8/2688=4, 3.4/2678=4...(15) HA ARG 108 + HD3 PRO 75 OK 36 98 - 37 - 2691/1.8=7, 312/4.8=5, 3.8/2688=4, 3620=3...(14) HA GLN 107 + HD3 PRO 375 OK 14 81 - 18 - 2691/1.8=3, 3.6/2703=3, 3620=2, 5.7/2678=2...(9) HA GLN 107 + HD3 PRO 75 OK 14 81 - 17 - 2691/1.8=3, 3.6/2703=3, 3620=2, 5.7/2678=2...(8) HB2 SER 111 + HD3 PRO 375 OK 10 100 - 11 - 2691/1.8=2, 3734/3.8=2, 1.8/2689=1 HA ARG 123 + HD3 PRO 375 OK 10 83 - 12 - 2691/1.8=2, 3.6/2703=2, 1230/2.2=1 HB2 SER 111 + HD3 PRO 75 OK 10 100 - 10 - 2691/1.8=2, 3734/3.8=2, 1.8/2689=1 HA ARG 123 - HD3 PRO 75 poor 10 83 - 12 - 2691/1.8=2, 3.6/2703=2, 1230/2.2=1 HA LEU 122 - HD3 PRO 375 lone 9 100 - 9 - 2691/1.8=2 HA LEU 122 - HD3 PRO 75 lone 9 100 - 9 - 2691/1.8=2 HA2 GLY 110 - HD3 PRO 375 poor 8 68 - 12 - 2691/1.8=2, 5.1/3688=1, 7.2/2688=1, 312/4.8=1...(6) HA2 GLY 110 - HD3 PRO 75 poor 8 68 - 12 - 2691/1.8=1, 5.1/3688=1, 7.2/2688=1, 312/4.8=1...(6) HA ALA 61 - HD3 PRO 375 lone 5 97 - 5 - HB THR 56 - HD3 PRO 375 lone 5 90 - 5 - 2.1/2679=1 HA ALA 61 - HD3 PRO 75 lone 5 97 - 5 - HB THR 56 - HD3 PRO 75 lone 5 90 - 5 - 2.1/2679=1 HA ALA 55 - HD3 PRO 375 lone 2 65 - 3 - HA ALA 55 - HD3 PRO 75 lone 2 65 - 3 - Peak 2691 from c13no.peaks (4.31, 4.00, 51.25 ppm; 3.74 A): 9 out of 18 assignments used, quality = 0.83: HA ARG 108 + HD2 PRO 375 OK 36 98 - 36 - 2690/1.8=7, 312/4.8=5, 3.8/2687=4, 3.0/500=4...(13) HA ARG 108 + HD2 PRO 75 OK 35 98 - 35 - 2690/1.8=6, 312/4.8=4, 3.8/2687=4, 3.0/500=4...(12) HA GLN 107 + HD2 PRO 375 OK 14 81 - 17 - 3.6/500=3, 2690/1.8=3, 5.7/2682=2, 6.8/2687=2 HA GLN 107 + HD2 PRO 75 OK 14 81 - 17 - 3.6/500=3, 2690/1.8=2, 5.7/2682=2, 6.8/2687=2 HB2 SER 111 + HD2 PRO 375 OK 13 100 - 13 - 3727=2, 2690/1.8=2, 3734/3.8=1 HB2 SER 111 + HD2 PRO 75 OK 13 100 - 13 - 3727=2, 2690/1.8=2, 3734/3.8=1 HA ARG 123 + HD2 PRO 375 OK 11 83 - 14 - 3.6/2707=2, 2690/1.8=2, 3.9/3549=1, 1230/2.2=1 HA ARG 123 + HD2 PRO 75 OK 11 83 - 13 - 3.6/2707=2, 2690/1.8=2, 1230/2.2=1, 3.9/3549=1 HA LEU 122 + HD2 PRO 375 OK 10 100 - 10 - 2690/1.8=2 HA LEU 122 - HD2 PRO 75 lone 10 100 - 10 - 2690/1.8=2 HA2 GLY 110 - HD2 PRO 375 poor 8 68 - 12 - 7.2/2687=1, 2690/1.8=1, 312/4.8=1, 6.0/2686=1 HA2 GLY 110 - HD2 PRO 75 poor 8 68 - 12 - 7.2/2687=1, 2690/1.8=1, 312/4.8=1, 6.0/2686=1 HA ALA 61 - HD2 PRO 375 lone 5 97 - 5 - HA ALA 61 - HD2 PRO 75 lone 5 97 - 5 - HB THR 56 - HD2 PRO 375 lone 4 90 - 5 - HB THR 56 - HD2 PRO 75 lone 4 90 - 5 - HA ALA 55 - HD2 PRO 375 lone 1 65 - 2 - HA ALA 55 - HD2 PRO 75 lone 1 65 - 2 - Peak 2692 from c13no.peaks (1.87, 4.35, 64.12 ppm; 3.45 A): 0 out of 14 assignments used, low quality = 0.43: HB3 PRO 109 - HA PRO 375 OK 25 89 - 28 - 2696/2.2=9, 1014/3.5=4, 2.3/245=2, 3688/3.6=2...(8) HB3 PRO 109 - HA PRO 75 OK 24 89 - 27 - 2696/2.2=9, 1014/3.6=4, 2.3/245=2, 3688/3.6=2...(8) HB2 ARG 124 - HA PRO 375 poor 9 63 - 14 - 2696/2.2=3, 1.8/2693=2, 575=2, 2.5/1244=1...(6) HB2 ARG 124 - HA PRO 75 poor 8 63 - 13 - 2696/2.2=3, 1.8/2693=2, 575=2, 2.5/1244=1...(6) HG LEU 96 - HA PRO 375 lone 6 100 - 6 - 2696/2.2=2 HG LEU 96 - HA PRO 75 lone 6 100 - 6 - 2696/2.2=2 HB2 LYS 80 - HA PRO 375 lone 5 100 - 5 - 2696/2.2=2, 1014/3.5=1 HB2 LYS 80 - HA PRO 75 lone 5 100 - 5 - 2696/2.2=2 QB ARG 66 - HA PRO 375 lone 4 99 - 4 - 2696/2.2=1 QB ARG 66 - HA PRO 75 lone 4 99 - 4 - 2696/2.2=1 QB ALA 61 - HA PRO 375 lone 3 73 - 4 - 1014/3.5=1, 2696/2.2=1 HB2 LEU 122 - HA PRO 375 lone 3 81 - 4 - 2696/2.2=1 HB2 LEU 122 - HA PRO 75 lone 3 81 - 4 - 2696/2.2=1 QB ALA 61 - HA PRO 75 lone 3 73 - 4 - 1014/3.6=1, 2696/2.2=1 Peak 2693 from c13no.peaks (1.81, 4.35, 64.12 ppm; 3.52 A): 10 out of 24 assignments used, quality = 0.86: HB3 ARG 74 + HA PRO 75 OK 32 99 - 32 - 6.1=19, 1012/3.6=3, 2662/3.6=3, 2684/3.6=3...(6) HB3 ARG 74 + HA PRO 375 OK 30 99 - 31 - 4.5/1005=4, 4.5/1006=4, 1012/3.5=3, 2651/4.8=3...(14) HG LEU 84 + HA PRO 375 OK 18 95 - 20 - 2.1/3007=9, ~2697=3, 5.3/2714=2, 2677/3.6=1...(6) HG LEU 84 + HA PRO 75 OK 18 95 - 19 - 2.1/3007=9, ~2697=3, 5.3/2714=2, 2677/3.6=1...(6) HB3 ARG 124 + HA PRO 375 OK 16 99 - 16 - 1.8/2692=3, 1242=3, ~2696=2, 2.5/1244=1 HB3 ARG 124 + HA PRO 75 OK 16 99 - 15 - 1242=3, 1.8/2692=3, ~2696=2, 2.5/1244=1 HG LEU 86 + HA PRO 375 OK 12 100 - 12 - ~3264=4, 3066/8.1=2, 2.1/2694=2 HG LEU 87 + HA PRO 375 OK 12 100 - 12 - 2.1/2695=2, 3132/8.1=2, ~2697=2, 3125/8.1=1 HG LEU 86 + HA PRO 75 OK 12 100 - 12 - ~3264=4, 2.1/2694=2, 3066/8.6=1 HG LEU 87 + HA PRO 75 OK 11 100 - 11 - 2.1/2695=2, 3132/8.6=2, ~2697=2, 3125/8.6=1 HG3 PRO 112 - HA PRO 375 poor 9 90 - 10 - 2.3/245=1, 3781/4.8=1, 2684/3.6=1 HB ILE 100 - HA PRO 375 lone 8 98 - 9 - 426/3.6=1, 2.1/2694=1 HG3 PRO 112 - HA PRO 75 lone 8 90 - 9 - 2.3/245=1, 3781/4.8=1 HB ILE 100 - HA PRO 75 lone 8 98 - 8 - 426/3.6=1, 2.1/2694=1 HG2 ARG 123 - HA PRO 375 lone 7 90 - 7 - HG2 ARG 123 - HA PRO 75 lone 6 90 - 7 - QB ARG 48 - HA PRO 375 lone 6 76 - 7 - 3.2/2716=4, 3.9/2714=1 QB ARG 48 - HA PRO 75 lone 5 76 - 7 - 3.2/2716=4, 3.9/2714=1 HB3 GLU 41 - HA PRO 375 lone 2 97 - 2 - HB3 GLU 41 - HA PRO 75 lone 2 97 - 2 - HG2 ARG 103 - HA PRO 375 lone 2 65 - 3 - HG2 ARG 103 - HA PRO 75 lone 2 65 - 2 - HB3 GLU 53 - HA PRO 75 lone 1 92 - 1 - HB3 GLU 53 - HA PRO 375 lone 1 92 - 1 - Peak 2694 from c13no.peaks (0.90, 4.35, 64.12 ppm; 3.96 A): 7 out of 20 assignments used, quality = 0.90: QG2 VAL 77 + HA PRO 75 OK 42 95 - 45 - 7.9=12, 1741/3.6=11, 1736/5.3=4, 4.0/2714=4...(13) QG2 VAL 77 + HA PRO 375 OK 39 95 - 42 - 1741/3.5=12, 4.0/2714=5, 6.5/2717=4, 1739/5.9=4...(16) QG1 VAL 77 + HA PRO 75 OK 36 100 - 36 - 7.9=12, 2770/3.6=9, 4.0/2714=4, 2763/6.9=3...(11) QG1 VAL 77 + HA PRO 375 OK 31 100 - 31 - 2770/3.5=9, 4.0/2714=5, 6.5/2717=4, 2763/6.9=2...(15) QD2 LEU 86 + HA PRO 375 OK 15 98 - 16 - ~3264=6, 2.1/2693=2, 8.9/3007=2 QD2 LEU 86 + HA PRO 75 OK 15 98 - 16 - ~3264=6, 2.1/2693=2, 8.9/3007=2, 3049/3007=1 QG2 ILE 100 + HA PRO 375 OK 10 100 - 10 - 2.1/2693=1, 1617/3.6=1 QG2 ILE 100 - HA PRO 75 lone 10 100 - 10 - 1617/3.6=1, 2.1/2693=1 QD2 LEU 118 - HA PRO 75 lone 9 90 - 9 - 4.9/2715=4, 7.6/2716=1 QD2 LEU 118 - HA PRO 375 lone 8 90 - 9 - 4.9/2715=4, 7.6/2716=1 QD1 ILE 100 - HA PRO 375 lone 8 85 - 9 - 2732/3.6=1, 3.2/2693=1 QD1 ILE 100 - HA PRO 75 lone 8 85 - 9 - 2732/3.6=1, 3.2/2693=1 HB3 LEU 96 - HA PRO 375 lone 7 81 - 9 - 3.0/2692=2, 1.8/2676=2, ~2696=1 HB3 LEU 96 - HA PRO 75 lone 7 81 - 9 - 3.0/2692=2, 1.8/2676=2, ~2696=1 QG1 VAL 88 - HA PRO 375 lone 7 99 - 7 - 2770/3.5=1, 6.6/2695=1 QG1 VAL 88 - HA PRO 75 lone 7 99 - 7 - 2770/3.6=1 QQG VAL 104 - HA PRO 75 lone 4 65 - 6 - QQG VAL 104 - HA PRO 375 lone 4 65 - 6 - ?HB3 LEU 73 - HA PRO 375 lone 4 100 - 4 - 2681/3.6=1 ?HB3 LEU 73 - HA PRO 75 lone 4 100 - 4 - 2681/3.6=1 Peak 2695 from c13no.peaks (0.75, 4.35, 64.12 ppm; 4.48 A): 6 out of 12 assignments used, quality = 0.92: QD1 LEU 84 + HA PRO 375 OK 52 98 - 54 - 3007=17, 2697/2.2=8, 3006/3.6=7, 2680/3.6=6...(14) QD1 LEU 84 + HA PRO 75 OK 51 98 - 53 - 3007=16, 2697/2.2=8, 3006/3.6=7, 2680/3.6=6...(14) QD1 LEU 87 + HA PRO 375 OK 27 98 - 27 - 2697/2.2=4, 3133/8.1=4, 2680/3.6=3, 2683/3.6=3...(7) QD1 LEU 87 + HA PRO 75 OK 25 98 - 26 - 2697/2.2=4, 3133/8.6=3, 2680/3.6=3, 2683/3.6=3...(8) ?HB3 LEU 73 + HA PRO 375 OK 20 96 - 20 - 2697/2.2=4, 2683/3.6=4, 2680/3.6=3, 1008/3.5=3 ?HB3 LEU 73 + HA PRO 75 OK 19 96 - 20 - 2697/2.2=4, 2683/3.6=3, 2680/3.6=3, 1008/3.6=3 QD1 LEU 65 - HA PRO 375 OK 15 100 - 15 - 2697/2.2=2, 2683/3.6=2, 2680/3.6=2, 2361/8.1=1 QD1 LEU 65 - HA PRO 75 OK 15 100 - 15 - 2697/2.2=2, 2683/3.6=2, 2680/3.6=2, 1008/3.6=1 QD2 LEU 89 - HA PRO 375 OK 10 97 - 11 - 7.7/2715=1, 2697/2.2=1, 1008/3.5=1, 2680/3.6=1 QD2 LEU 89 - HA PRO 75 OK 10 97 - 10 - 2697/2.2=1, 7.7/2715=1, 1008/3.6=1, 2680/3.6=1 QD2 LEU 45 - HA PRO 375 lone 8 85 - 9 - 2697/2.2=1, 2680/3.6=1, 2683/3.6=1 QD2 LEU 45 - HA PRO 75 lone 8 85 - 9 - 2697/2.2=1, 2680/3.6=1, 2683/3.6=1 Peak 2696 from c13no.peaks (1.87, 2.09, 32.40 ppm; 3.06 A): 0 out of 14 assignments used, low quality = 0.40: HB3 PRO 109 - QB PRO 375 OK 22 89 - 25 - 2692/2.2=6, 1014/3.7=3, 1.8/249=3, 3688/2.9=2...(9) HB3 PRO 109 - QB PRO 75 OK 22 89 - 25 - 2692/2.2=6, 1014/3.6=3, 1.8/249=3, 3688/2.9=2...(9) HB2 ARG 124 - QB PRO 375 lone 6 63 - 10 - 2692/2.2=2, 3.0/247=1, ~1242=1, ~2693=1 HB2 ARG 124 - QB PRO 75 lone 6 63 - 10 - 2692/2.2=2, 3.0/247=1, ~1242=1 HG LEU 96 - QB PRO 75 lone 5 100 - 5 - 2692/2.2=2 HG LEU 96 - QB PRO 375 lone 5 100 - 5 - 2692/2.2=2 HB2 LYS 80 - QB PRO 375 lone 4 100 - 4 - 2692/2.2=1 HB2 LYS 80 - QB PRO 75 lone 4 100 - 4 - 2692/2.2=1 QB ARG 66 - QB PRO 75 lone 3 99 - 3 - 2692/2.2=1 QB ARG 66 - QB PRO 375 lone 3 99 - 3 - 2692/2.2=1 QB ALA 61 - QB PRO 375 lone 3 73 - 4 - QB ALA 61 - QB PRO 75 lone 3 73 - 4 - HB2 LEU 122 - QB PRO 375 lone 3 81 - 3 - HB2 LEU 122 - QB PRO 75 lone 3 81 - 3 - Peak 2697 from c13no.peaks (0.75, 2.09, 32.40 ppm; 4.03 A): 8 out of 12 assignments used, quality = 0.85: QD1 LEU 84 + QB PRO 375 OK 37 98 - 38 - 3007/2.2=12, 3006/2.9=7, 2680/2.9=6, 1008/3.7=4...(12) QD1 LEU 84 + QB PRO 75 OK 37 98 - 38 - 3007/2.2=12, 3006/2.9=7, 2680/2.9=6, 1008/3.6=4...(11) QD1 LEU 87 + QB PRO 375 OK 20 98 - 20 - 2680/2.9=3, 2695/2.2=3, 2683/2.9=3, 3133/8.4=3...(7) QD1 LEU 87 + QB PRO 75 OK 19 98 - 20 - 2680/2.9=3, 2695/2.2=3, 2683/2.9=3, 3133/8.9=2...(7) ?HB3 LEU 73 + QB PRO 375 OK 15 96 - 16 - 2683/2.9=3, 2680/2.9=3, 2695/2.2=3, 1008/3.7=2 ?HB3 LEU 73 + QB PRO 75 OK 15 96 - 16 - 2683/2.9=3, 2680/2.9=3, 2695/2.2=3, 1008/3.6=2 QD1 LEU 65 + QB PRO 75 OK 11 100 - 11 - 2683/2.9=2, 2695/2.2=2, 2680/2.9=2, 1008/3.6=1 QD1 LEU 65 + QB PRO 375 OK 11 100 - 11 - 2683/2.9=2, 2680/2.9=2, 2695/2.2=2, 1008/3.7=1 QD2 LEU 89 - QB PRO 75 lone 7 97 - 7 - 2695/2.2=1, 2680/2.9=1 QD2 LEU 45 - QB PRO 75 lone 7 85 - 8 - 2680/2.9=1 QD2 LEU 89 - QB PRO 375 lone 6 97 - 7 - 2695/2.2=1, 2680/2.9=1, 2683/2.9=1 QD2 LEU 45 - QB PRO 375 lone 6 85 - 7 - 2680/2.9=1, 2683/2.9=1 Peak 2698 from c13no.peaks (4.35, 1.99, 27.63 ppm; 4.41 A): 2 out of 16 assignments used, quality = 1.00: HA PRO 75 + QG PRO 75 OK 100 100 - 100 - 3.5=100 HA PRO 75 + QG PRO 375 OK 74 100 - 74 - 247/2.0=11, 1005/2.2=11, 1006/2.2=11, 3.6/2719=10...(27) HA ARG 124 - QG PRO 375 OK 21 89 - 23 - 247/2.0=3, 1006/2.2=3, 1005/2.2=3, ~2707=2...(8) HA ARG 124 - QG PRO 75 OK 20 89 - 23 - 247/2.0=3, 1006/2.2=3, 1005/2.2=3, ~2707=2...(8) HA GLN 107 - QG PRO 375 OK 13 78 - 17 - 1006/2.2=3, 1005/2.2=3, 2.9/1234=2, 247/2.0=2 HA GLN 107 - QG PRO 75 OK 13 78 - 16 - 1006/2.2=3, 1005/2.2=2, 2.9/1234=2, 247/2.0=2 HA PRO 75 - HG LEU 393 OK 13 97 - 13 - 3.6/2719=1, 3.6/2702=1, 3.6/2699=1, 246=1 HA PRO 75 - HG LEU 93 OK 13 97 - 13 - 3.6/2719=1, 3.6/2702=1, 3.6/2699=1, 246=1 HA ARG 123 - QG PRO 375 OK 10 76 - 13 - 1006/2.2=2, 1005/2.2=2, 247/2.0=2, 2.9/3286=1...(6) HA ARG 123 - QG PRO 75 OK 10 76 - 13 - 1006/2.2=2, 1005/2.2=2, 247/2.0=2, 2.9/3286=1 HA GLN 107 - HG LEU 393 lone 2 73 - 2 - HA GLN 107 - HG LEU 93 lone 2 73 - 2 - HA ARG 123 - HG LEU 393 lone 1 71 - 2 - HA ARG 123 - HG LEU 93 lone 1 71 - 2 - HA ARG 124 - HG LEU 93 lone 1 83 - 1 - HA ARG 124 - HG LEU 393 lone 1 83 - 1 - Peak 2699 from c13no.peaks (4.00, 1.99, 27.63 ppm; 3.94 A): 2 out of 40 assignments used, quality = 1.00: HD2 PRO 75 + QG PRO 75 OK 100 100 - 100 - 2.2=100 HD2 PRO 75 + QG PRO 375 OK 73 100 - 73 - 2689/2.2=9, 2686/2.0=8, 1006/3.5=7, 2685=6...(30) HA PHE 92 - HG LEU 93 OK 38 94 - 40 - 6.9=18, 3.6/3285=7, 5.4/389=5, 3.7/3284=4...(11) HA PHE 92 - HG LEU 393 OK 36 94 - 39 - 3.6/3285=7, 5.4/389=5, 3.7/3284=4, 3242/4.9=3...(19) HD2 PRO 75 - HG LEU 393 OK 18 97 - 19 - ~2681=3, 2685=2, 3277/3.0=2, 1.8/2702=1 HD2 PRO 75 - HG LEU 93 OK 18 97 - 18 - ~2681=3, 2685=2, 3277/3.0=2, 1.8/2702=1 HA ILE 100 - QG PRO 75 OK 14 98 - 14 - 2689/2.2=1, 3462/8.7=1, 3455=1, ~426=1 HA ILE 100 - QG PRO 375 OK 13 98 - 13 - 2689/2.2=2, 3455=1, ~426=1, 423/5.7=1 HA GLN 71 - QG PRO 375 OK 12 76 - 16 - 3.0/276=2, 2689/2.2=2, ~219=2, ~273=2...(7) HA GLN 71 - QG PRO 75 OK 12 76 - 16 - 3.0/276=2, 2689/2.2=2, ~219=2, ~273=2...(7) HA PHE 92 - QG PRO 75 OK 11 98 - 11 - 3.6/764=1 HA PHE 92 - QG PRO 375 OK 11 98 - 11 - 3.6/764=1 HA PRO 112 - QG PRO 375 poor 10 78 - 13 - 2689/2.2=1, ~2686=1, ~1009=1, 1036/5.2=1 HB3 SER 111 - QG PRO 375 poor 10 99 - 10 - ~2691=2, 2689/2.2=1, ~2690=1, 3733/5.2=1 HA PRO 112 - QG PRO 75 poor 10 78 - 13 - ~2686=1, 2689/2.2=1, ~1009=1, 1036/5.2=1 HA ARG 46 - HG LEU 393 poor 10 75 - 13 - ~668=2, ~669=1, 51/3.0=1 HB3 SER 111 - QG PRO 75 lone 10 99 - 10 - ~2691=2, 2689/2.2=1, ~2690=1, 3733/5.2=1 HA ARG 46 - HG LEU 93 poor 10 75 - 13 - ~668=2, ~669=1, 51/3.0=1 HA GLN 105 - HG LEU 393 poor 9 58 - 15 - ~3301=3, ~3295=3, ~3273=2, ~3269=2 HA GLN 105 - HG LEU 93 poor 8 58 - 15 - ~3301=3, ~3295=3, ~3273=2, ~3269=2 HB3 SER 79 - QG PRO 375 lone 8 100 - 8 - 310/4.8=1, 304/7.0=1 HB3 SER 79 - QG PRO 75 lone 7 100 - 7 - 310/4.8=1 HA GLN 71 - HG LEU 393 lone 4 71 - 6 - 5.4/212=1 HA GLN 71 - HG LEU 93 lone 4 71 - 6 - 5.4/212=1 HA PRO 112 - HG LEU 393 lone 4 73 - 5 - HA GLN 105 - QG PRO 375 lone 4 63 - 6 - HA PRO 112 - HG LEU 93 lone 4 73 - 5 - HA GLN 105 - QG PRO 75 lone 4 63 - 6 - HA ARG 46 - QG PRO 375 lone 3 81 - 4 - HA ARG 46 - QG PRO 75 lone 3 81 - 4 - QA GLY 121 - QG PRO 375 lone 2 71 - 3 - QA GLY 121 - QG PRO 75 lone 2 71 - 3 - QA GLY 121 - HG LEU 393 lone 2 66 - 3 - HB3 SER 111 - HG LEU 393 lone 2 95 - 2 - ~3737=1 HB3 SER 111 - HG LEU 93 lone 2 95 - 2 - ~3737=1 QA GLY 121 - HG LEU 93 lone 2 66 - 3 - HA ILE 100 - HG LEU 393 lone 2 94 - 2 - HA ILE 100 - HG LEU 93 lone 2 94 - 2 - HB3 SER 79 - HG LEU 393 lone 1 96 - 1 - HB3 SER 79 - HG LEU 93 lone 1 96 - 1 - Peak 2701 from c13no.peaks (3.19, 2.09, 32.40 ppm; 4.73 A): 4 out of 8 assignments used, quality = 1.00: HD3 PRO 75 + QB PRO 75 OK 97 97 - 100 - 2.9=100 HD3 PRO 75 + QB PRO 375 OK 81 97 - 84 - 1005/2.2=11, 1009=11, 2705/3.7=11, 1.8/2686=10...(29) QD ARG 74 + QB PRO 75 OK 61 99 - 62 - 7.5=25, 2653/5.6=7, 1270/6.4=7, 311/3.6=6...(14) QD ARG 74 + QB PRO 375 OK 50 99 - 51 - 311/3.7=6, 2653/5.6=5, 2675/2.9=5, 2659/6.4=5...(19) HD3 ARG 70 - QB PRO 375 OK 33 71 - 46 - ~2592=5, 2605/6.6=5, ~2594=4, 2590/2.9=4...(19) HD3 ARG 70 - QB PRO 75 OK 33 71 - 46 - 2605/6.2=5, ~2592=5, ~2594=4, 2590/2.9=4...(19) HD2 ARG 44 - QB PRO 375 OK 13 99 - 13 - 1819/2.0=4, 2675/2.9=1, ~1803=1, ~651=1 HD2 ARG 44 - QB PRO 75 OK 13 99 - 13 - 1819/2.0=3, 2675/2.9=1, ~1803=1 Peak 2702 from c13no.peaks (3.18, 1.99, 27.63 ppm; 4.25 A): 3 out of 16 assignments used, quality = 1.00: HD3 PRO 75 + QG PRO 75 OK 99 99 - 100 - 2.2=100 HD3 PRO 75 + QG PRO 375 OK 77 99 - 78 - 2689/2.2=10, 1009/2.0=8, 1005/3.5=8, 2705/4.8=7...(31) QD ARG 74 + QG PRO 75 OK 53 97 - 55 - 7.2=21, 2653/5.2=6, 2675/2.2=6, 1270/6.0=6...(14) QD ARG 74 - QG PRO 375 OK 44 97 - 46 - 2675/2.2=5, 2659/5.7=5, 2653/5.2=5, 2701/2.0=4...(21) HD3 ARG 70 - QG PRO 375 OK 39 83 - 48 - 2605/6.2=5, ~2592=5, 2590/2.2=4, ~2594=4...(20) HD3 ARG 70 - QG PRO 75 OK 39 83 - 47 - 2605/6.0=5, ~2592=5, 2590/2.2=4, ~2594=4...(20) HD3 PRO 75 - HG LEU 393 OK 20 96 - 21 - 2681/2.1=4, ~3277=2, 1.8/2699=2, 1010=2...(8) HD3 PRO 75 - HG LEU 93 OK 20 96 - 21 - 2681/2.1=4, ~3277=2, 1.8/2699=2, 1010=1...(8) HD2 ARG 44 - QG PRO 375 OK 13 100 - 13 - 1819=4, 2675/2.2=1, 2701/2.0=1, ~1803=1 HD2 ARG 44 - QG PRO 75 OK 13 100 - 12 - 1819=4, 2675/2.2=1, 2701/2.0=1, ~1803=1 HD3 ARG 70 - HG LEU 393 OK 10 77 - 14 - ~3270=2, ~3266=2, 5.2/212=1, ~3272=1 HD3 ARG 70 - HG LEU 93 OK 10 77 - 13 - ~3270=2, ~3266=2, 5.2/212=1, ~3272=1 QD ARG 74 - HG LEU 393 lone 6 92 - 6 - QD ARG 74 - HG LEU 93 lone 6 92 - 6 - HD2 ARG 44 - HG LEU 393 lone 3 97 - 3 - HD2 ARG 44 - HG LEU 93 lone 3 97 - 3 - Peak 2703 from c13no.peaks (7.99, 3.18, 51.25 ppm; 5.05 A): 4 out of 10 assignments used, quality = 0.97: H LEU 73 + HD3 PRO 375 OK 67 100 - 67 - 289/4.8=14, 4.6/2704=12, 3.8/2679=11, 2707/1.8=9...(22) H LEU 73 + HD3 PRO 75 OK 67 100 - 67 - 7.7=29, 4.6/2704=15, 3.8/2679=10, 2707/1.8=9...(16) H ARG 108 + HD3 PRO 375 OK 45 76 - 59 - 1250/4.8=8, 3.0/2690=8, 499/3.8=7, 2707/1.8=7...(22) H ARG 108 + HD3 PRO 75 OK 44 76 - 58 - 1250/4.8=8, 3.0/2690=8, 499/3.8=7, 2707/1.8=7...(22) H ARG 124 - HD3 PRO 375 OK 30 99 - 30 - 2707/1.8=4, 2.9/1005=3, 1337/4.8=2, 3.6/2690=2...(14) H ARG 124 - HD3 PRO 75 OK 29 99 - 29 - 2707/1.8=4, 2.9/1005=3, 1337/4.5=3, 3.6/2690=2...(14) H VAL 104 - HD3 PRO 75 poor 7 63 - 11 - 6.4/1589=3, 725/7.5=1, 2707/1.8=1 H VAL 104 - HD3 PRO 375 poor 7 63 - 11 - 6.4/1589=3, 2707/1.8=1 H GLY 121 - HD3 PRO 375 lone 3 63 - 5 - H GLY 121 - HD3 PRO 75 lone 3 63 - 5 - Peak 2704 from c13no.peaks (8.35, 3.18, 51.25 ppm; 4.10 A): 3 out of 4 assignments used, quality = 0.94: H ARG 74 + HD3 PRO 75 OK 82 100 - 82 - 4.8=62, 2706/1.8=18, 292/5.6=7, 4.6/2679=6...(15) H ARG 74 + HD3 PRO 375 OK 65 100 - 65 - 2706/1.8=14, 292/5.6=7, 4.6/2679=6, 4.8/2689=5...(25) H ARG 48 + HD3 PRO 375 OK 10 87 - 12 - 2706/1.8=3, 2716/3.6=2, 305/5.6=1 H ARG 48 - HD3 PRO 75 poor 10 87 - 11 - 2706/1.8=3, 2716/3.6=2 Peak 2705 from c13no.peaks (9.82, 3.18, 51.25 ppm; 5.35 A): 2 out of 2 assignments used, quality = 0.98: H GLU 76 + HD3 PRO 75 OK 92 97 - 96 - 5.6=88, 2719/2.2=22, 292/4.8=13, 310/1.8=12...(18) H GLU 76 + HD3 PRO 375 OK 80 97 - 83 - 2719/2.2=17, 2717/3.6=16, 292/4.8=14, 310/1.8=11...(24) Peak 2706 from c13no.peaks (8.35, 4.00, 51.25 ppm; 4.10 A): 2 out of 4 assignments used, quality = 0.94: H ARG 74 + HD2 PRO 75 OK 82 100 - 82 - 4.8=62, 2704/1.8=19, 292/5.6=7, 995/2.2=5...(15) H ARG 74 + HD2 PRO 375 OK 65 100 - 65 - 2704/1.8=15, 313=9, 292/5.6=7, 4.8/2689=5...(23) H ARG 48 - HD2 PRO 375 OK 15 87 - 17 - 2704/1.8=2, 4.6/757=2, 2716/3.6=2, 305/5.6=1 H ARG 48 - HD2 PRO 75 OK 14 87 - 16 - 2704/1.8=2, 4.6/757=2, 2716/3.6=2 Peak 2707 from c13no.peaks (7.99, 4.00, 51.25 ppm; 4.79 A): 4 out of 10 assignments used, quality = 0.95: H LEU 73 + HD2 PRO 75 OK 60 100 - 60 - 7.7=24, 289/4.8=14, 2703/1.8=8, 106/7.9=6...(13) H LEU 73 + HD2 PRO 375 OK 57 100 - 57 - 289/4.8=13, 4.6/2706=10, 2703/1.8=8, 106/7.3=7...(18) H ARG 108 + HD2 PRO 375 OK 45 76 - 60 - 1250/4.8=8, 3.0/2691=7, 499/3.8=7, 500=6...(21) H ARG 108 + HD2 PRO 75 OK 45 76 - 59 - 1250/4.8=8, 3.0/2691=7, 499/3.8=6, 500=6...(20) H ARG 124 - HD2 PRO 375 OK 29 99 - 29 - 2703/1.8=4, 2.9/1006=3, 1337/4.8=2, 3.6/2691=2...(12) H ARG 124 - HD2 PRO 75 OK 29 99 - 29 - 2703/1.8=4, 2.9/1006=3, 1337/4.5=2, 3.6/2691=2...(12) H VAL 104 - HD2 PRO 375 poor 7 63 - 11 - H VAL 104 - HD2 PRO 75 poor 7 63 - 11 - H GLY 121 - HD2 PRO 375 lone 4 63 - 6 - H GLY 121 - HD2 PRO 75 lone 4 63 - 6 - Peak 2714 from c13no.peaks (8.05, 4.35, 64.12 ppm; 4.14 A): 6 out of 8 assignments used, quality = 0.81: H ARG 78 + HA PRO 375 OK 32 83 - 39 - 296/3.5=12, 300/5.3=4, 4.0/2694=4, 7.6/2717=3...(15) H LEU 84 + HA PRO 375 OK 29 100 - 29 - 4.5/3007=7, 5.9/1643=5, 2670/4.8=4, 1082/8.1=3...(10) H ARG 78 + HA PRO 75 OK 28 83 - 34 - 296/3.6=11, 300/5.3=4, 4.0/2694=4, 4.0/2694=3...(11) H LEU 84 + HA PRO 75 OK 28 100 - 28 - 4.5/3007=7, 5.9/1643=4, 2670/4.8=4, 1082/8.6=3...(10) H CYS 49 + HA PRO 375 OK 13 85 - 15 - 4.6/2716=5, 757/3.6=2, 2670/4.8=2, 306/3.5=1 H CYS 49 + HA PRO 75 OK 12 85 - 14 - 4.6/2716=4, 757/3.6=2, 2670/4.8=2, 2672/6.1=1 H GLY 106 - HA PRO 375 lone 8 83 - 10 - 2670/4.8=3, 4.5/525=1 H GLY 106 - HA PRO 75 lone 8 83 - 10 - 2670/4.8=3, 4.5/525=1 Peak 2715 from c13no.peaks (7.90, 4.35, 64.12 ppm; 5.12 A): 0 out of 6 assignments used, low quality = 0.20: H VAL 119 - HA PRO 75 OK 11 100 - 11 - 4.6/2716=6 H VAL 119 - HA PRO 375 OK 10 100 - 10 - 4.6/2716=6 H GLN 91 - HA PRO 375 lone 5 92 - 6 - H GLN 91 - HA PRO 75 lone 5 92 - 6 - H ALA 42 - HA PRO 375 lone 1 63 - 2 - H ALA 42 - HA PRO 75 lone 1 63 - 2 - Peak 2716 from c13no.peaks (8.38, 4.35, 64.12 ppm; 4.57 A): 0 out of 6 assignments used, low quality = 0.10: H ARG 48 - HA PRO 375 OK 10 96 - 10 - 4.6/2714=2 H ARG 48 - HA PRO 75 lone 9 96 - 9 - 4.6/2714=2 H ASP 120 - HA PRO 75 lone 8 98 - 9 - 4.6/2715=6 H ASP 120 - HA PRO 375 lone 8 98 - 8 - 4.6/2715=6 H ALA 55 - HA PRO 375 lone 2 85 - 3 - H ALA 55 - HA PRO 75 lone 2 85 - 3 - Peak 2717 from c13no.peaks (9.82, 4.35, 64.12 ppm; 4.55 A): 2 out of 2 assignments used, quality = 0.99: H GLU 76 + HA PRO 75 OK 97 97 - 100 - 3.6=100 H GLU 76 + HA PRO 375 OK 73 97 - 76 - 2705/3.6=11, 2719/3.5=11, 308=10, 3.6/247=9...(26) Peak 2718 from c13no.peaks (8.14, 1.99, 27.63 ppm; 3.72 A): 3 out of 20 assignments used, quality = 0.92: H LEU 93 + HG LEU 93 OK 70 97 - 72 - 5.2=37, 3282/3.0=9, 767/2.1=9, 3.0/389=9...(16) H LEU 93 + HG LEU 393 OK 66 97 - 68 - 767/2.1=8, 3.0/389=8, 3282/3.0=7, 766/2.1=7...(30) H LEU 62 + HG LEU 393 OK 21 85 - 25 - 3294/2.1=3, 3300/2.1=3, 3282/3.0=2, 3281/3.0=2...(7) H LEU 62 - HG LEU 93 OK 20 85 - 23 - 3294/2.1=3, 3300/2.1=3, 3282/3.0=2, 3281/3.0=2...(7) H GLN 64 - HG LEU 393 OK 17 95 - 18 - 3300/2.1=2, 3294/2.1=2, 3282/3.0=2, 3281/3.0=2...(6) H GLN 64 - HG LEU 93 OK 16 95 - 17 - 3300/2.1=2, 3294/2.1=2, 3282/3.0=2, 3281/3.0=2...(6) H LEU 93 - QG PRO 75 OK 12 100 - 12 - 764=2, 3.0/389=1, 4.0/3256=1 H LEU 93 - QG PRO 375 OK 11 100 - 11 - 764=2, 3.0/389=1, 4.0/3256=1 H LEU 45 - HG LEU 393 OK 11 66 - 17 - 3294/2.1=2, 3300/2.1=2, 684/3.0=2, 2.9/874=2...(8) H LEU 45 - HG LEU 93 OK 11 66 - 17 - 3294/2.1=2, 3300/2.1=2, 684/3.0=2, 2.9/874=2...(8) HE1 HIS 51 - HG LEU 393 lone 5 73 - 7 - 259=2 HE1 HIS 51 - HG LEU 93 lone 5 73 - 7 - 259=2 H LEU 62 - QG PRO 75 lone 3 90 - 3 - H LEU 62 - QG PRO 375 lone 3 90 - 3 - H LEU 45 - QG PRO 375 lone 2 71 - 3 - H LEU 45 - QG PRO 75 lone 2 71 - 3 - H GLN 64 - QG PRO 75 lone 1 99 - 1 - H GLN 64 - QG PRO 375 lone 1 99 - 1 - HE1 HIS 51 - QG PRO 375 lone 1 78 - 1 - HE1 HIS 51 - QG PRO 75 lone 1 78 - 1 - Peak 2719 from c13no.peaks (9.82, 1.99, 27.63 ppm; 4.74 A): 2 out of 4 assignments used, quality = 1.00: H GLU 76 + QG PRO 75 OK 99 100 - 100 - 4.8=100 H GLU 76 + QG PRO 375 OK 76 100 - 77 - 2705/2.2=14, 2717/3.5=13, 310/2.2=10, 2738/5.9=9...(26) H GLU 76 - HG LEU 393 OK 10 97 - 10 - 3.6/2698=1 H GLU 76 - HG LEU 93 OK 10 97 - 10 - 3.6/2698=1 Peak 2720 from c13no.peaks (0.89, 1.17, 28.28 ppm; 2.84 A): 4 out of 22 assignments used, quality = 1.00: QD1 ILE 100 + HG13 ILE 100 OK 99 99 - 100 - 2.1=100 QG2 ILE 100 + HG13 ILE 100 OK 77 95 - 82 - 3.2=71, 3.2/424=7, 3467/1.8=6, ~3482=4...(13) QD1 ILE 100 + HG13 ILE 400 OK 65 99 - 65 - 2723=16, 2.1/3466=11, 2722/1.8=8, 3.2/430=5...(23) QG2 ILE 100 + HG13 ILE 400 OK 60 95 - 64 - 3.2/3466=7, 3.0/2723=7, 2.1/430=7, 1611/1.8=6...(30) QQG VAL 104 - HG13 ILE 400 OK 15 92 - 17 - 2.3/3480=2, 431/3.0=1, 3597/6.9=1, ~1676=1 QQG VAL 104 - HG13 ILE 100 OK 14 92 - 16 - 2.3/3480=2, 431/2.9=1, ~1676=1, 3583/4.5=1...(6) QG1 VAL 88 - HG13 ILE 400 OK 11 83 - 14 - ~1610=3, 2.1/3475=1, ~3144=1, ~3477=1 QG1 VAL 88 - HG13 ILE 100 OK 11 83 - 13 - ~1610=3, ~3144=1, 2.1/3475=1, ~3477=1 QD1 LEU 122 - HG13 ILE 100 poor 10 87 - 11 - 4013/1.8=2, 3.1/3473=1 QD1 LEU 122 - HG13 ILE 400 poor 10 87 - 11 - 4013/1.8=2, 3.1/3473=1 QD2 LEU 122 - HG13 ILE 400 lone 8 85 - 10 - 4010/1.8=1, 3.1/3473=1 QD2 LEU 122 - HG13 ILE 100 lone 8 85 - 9 - 4010/1.8=1, 3.1/3473=1 QD2 LEU 86 - HG13 ILE 400 lone 4 100 - 4 - QD2 LEU 86 - HG13 ILE 100 lone 4 100 - 4 - QG2 VAL 77 - HG13 ILE 400 lone 2 100 - 2 - QG2 VAL 77 - HG13 ILE 100 lone 2 100 - 2 - QG1 VAL 77 - HG13 ILE 400 lone 2 90 - 2 - QG1 VAL 77 - HG13 ILE 100 lone 2 90 - 2 - ?HB3 LEU 73 - HG13 ILE 400 lone 1 100 - 1 - ?HB3 LEU 73 - HG13 ILE 100 lone 1 100 - 1 - QD2 LEU 118 - HG13 ILE 400 lone 1 63 - 1 - QD2 LEU 118 - HG13 ILE 100 lone 1 63 - 1 - Peak 2722 from c13no.peaks (1.57, 0.88, 12.75 ppm; 2.82 A): 2 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + QD1 ILE 100 OK 100 100 - 100 - 2.1=100 HG12 ILE 100 + QD1 ILE 400 OK 62 100 - 62 - 1.8/2723=11, 3466/2.1=11, ~3466=5, 429/3.2=5...(25) HB3 LEU 122 - QD1 ILE 400 OK 19 99 - 19 - 3.0/3484=2, 3473/2.1=2, 4019=2, 1.8/569=1...(6) HB3 LEU 122 - QD1 ILE 100 OK 18 99 - 18 - 3.0/3484=2, 3473/2.1=2, 4019=2, 1.8/569=1...(6) QG ARG 74 - QD1 ILE 400 OK 12 97 - 13 - 3473/2.1=1, 429/3.2=1 QG ARG 74 - QD1 ILE 100 OK 12 97 - 12 - 3473/2.1=1, 429/3.2=1 QG ARG 66 - QD1 ILE 400 lone 9 90 - 10 - 3473/2.1=1 QG ARG 66 - QD1 ILE 100 lone 9 90 - 9 - 3473/2.1=1 QB ALA 63 - QD1 ILE 400 lone 1 68 - 2 - QB ALA 63 - QD1 ILE 100 lone 1 68 - 2 - ?HB3 LEU 73 - QD1 ILE 400 lone 0 52 - 0 - ?HB3 LEU 73 - QD1 ILE 100 lone 0 52 - 0 - Peak 2723 from c13no.peaks (1.17, 0.88, 12.75 ppm; 2.85 A): 2 out of 6 assignments used, quality = 1.00: HG13 ILE 100 + QD1 ILE 100 OK 99 99 - 100 - 2.1=100 HG13 ILE 100 + QD1 ILE 400 OK 62 99 - 62 - 3466/2.1=10, 1.8/2722=9, 2720=8, ~3466=6...(24) HG3 LYS 80 - QD1 ILE 400 OK 11 100 - 11 - 2890/5.0=2, 3466/2.1=2, 2891/5.4=1, 430/3.2=1 HG3 LYS 80 - QD1 ILE 100 lone 10 100 - 10 - 2890/4.9=2, 3466/2.1=1, 2891/5.3=1, 430/3.2=1 ?HB3 LEU 73 - QD1 ILE 400 lone 1 97 - 1 - ?HB3 LEU 73 - QD1 ILE 100 lone 1 97 - 1 - Peak 2724 from c13no.peaks (0.76, 0.88, 12.75 ppm; 2.57 A): 0 out of 12 assignments used, low quality = 0.00: HG LEU 73 - QD1 ILE 400 lone 3 60 - 5 - QD1 LEU 87 - QD1 ILE 400 lone 3 76 - 4 - QD1 LEU 87 - QD1 ILE 100 lone 3 76 - 4 - HG LEU 73 - QD1 ILE 100 lone 3 60 - 5 - QD1 LEU 65 - QD1 ILE 100 lone 2 98 - 2 - QD1 LEU 65 - QD1 ILE 400 lone 2 98 - 2 - QD1 LEU 84 - QD1 ILE 100 lone 2 76 - 3 - QD1 LEU 84 - QD1 ILE 400 lone 2 76 - 3 - ?HB3 LEU 73 - QD1 ILE 400 lone 1 96 - 2 - ?HB3 LEU 73 - QD1 ILE 100 lone 1 96 - 2 - QD2 LEU 89 - QD1 ILE 400 lone 1 71 - 1 - QD2 LEU 89 - QD1 ILE 100 lone 1 71 - 1 - Peak 2725 from c13no.peaks (2.06, 0.88, 12.75 ppm; 3.24 A): 5 out of 24 assignments used, quality = 0.95: HG3 GLN 101 + QD1 ILE 400 OK 48 96 - 51 - 1.8/3504=4, 4090/2.1=3, 4089/6.3=3, ~4096=3...(29) HB2 GLN 101 + QD1 ILE 400 OK 47 99 - 48 - 3.0/3501=3, 4.1/3489=3, 3476/2.1=3, ~3460=3...(26) HB2 GLN 101 + QD1 ILE 100 OK 46 99 - 46 - 6.8=11, 4.1/3489=4, 3.0/3501=3, ~3460=3...(21) HG3 GLN 101 + QD1 ILE 100 OK 44 96 - 46 - 7.4=8, 4089/6.1=4, 1.8/3504=3, 4090/2.1=3...(22) QB GLU 99 + QD1 ILE 100 OK 37 85 - 44 - 6.4=13, 5.2/2732=4, 4.0/3488=3, ~2230=3...(18) QB GLU 99 - QD1 ILE 400 OK 34 85 - 40 - 5.2/2732=4, 4.0/3488=3, ~2230=3, ~3477=2...(22) HB2 GLU 41 - QD1 ILE 100 OK 11 95 - 11 - 2936/7.0=2, 25/3.2=1 HB2 GLU 41 - QD1 ILE 400 OK 11 95 - 11 - 2936/7.4=2, 25/3.2=1 HB2 GLU 125 - QD1 ILE 400 lone 8 99 - 8 - HB2 GLU 125 - QD1 ILE 100 lone 8 99 - 8 - QG PRO 126 - QD1 ILE 400 lone 8 100 - 8 - QG PRO 126 - QD1 ILE 100 lone 8 100 - 8 - QB GLN 105 - QD1 ILE 400 poor 7 57 - 12 - 3.2/1219=1, 2.5/3601=1, 3600/3.2=1 HB3 PRO 58 - QD1 ILE 400 lone 6 97 - 6 - 2173/3485=1 QB PRO 75 - QD1 ILE 400 lone 6 73 - 8 - 2.9/2732=1 QB GLN 105 - QD1 ILE 100 poor 6 57 - 11 - 3.2/1219=1, 2.5/3601=1, 3600/3.0=1 QB PRO 75 - QD1 ILE 100 lone 6 73 - 8 - 2.9/2732=1 HB3 PRO 58 - QD1 ILE 100 lone 6 97 - 6 - 2173/3485=1 HG LEU 68 - QD1 ILE 400 lone 2 71 - 2 - HG LEU 68 - QD1 ILE 100 lone 2 71 - 2 - QG PRO 38 - QD1 ILE 400 lone 1 85 - 1 - QG PRO 38 - QD1 ILE 100 lone 1 85 - 1 - HB3 PRO 38 - QD1 ILE 400 lone 1 92 - 1 - HB3 PRO 38 - QD1 ILE 100 lone 1 92 - 1 - Peak 2726 from c13no.peaks (2.29, 0.88, 12.75 ppm; 3.39 A): 5 out of 26 assignments used, quality = 0.89: HG2 PRO 97 + QD1 ILE 100 OK 60 97 - 62 - 2.3/2727=8, 2.3/2728=7, 3386/2.1=6, ~3395=5...(31) HG2 PRO 97 + QD1 ILE 400 OK 60 97 - 62 - 2.3/2727=8, 2.3/2728=8, 3386/2.1=6, ~3395=5...(31) HB VAL 119 + QD1 ILE 100 OK 12 73 - 16 - 3.0/2730=9, ~3953=2, ~1610=2, ~3945=1 HB VAL 119 + QD1 ILE 400 OK 11 73 - 16 - 3.0/2730=9, ~3953=2, ~1610=2, ~3945=1 HB VAL 88 + QD1 ILE 400 OK 10 60 - 17 - ~1610=4, ~3144=2, 3457/3.2=1, 3477/2.1=1 HB VAL 88 - QD1 ILE 100 poor 10 60 - 17 - ~1610=4, ~3144=2, 3457/3.2=1, 3477/2.1=1 QG GLU 125 - QD1 ILE 400 lone 8 97 - 8 - 2753=1 QB GLN 107 - QD1 ILE 100 lone 8 100 - 8 - 2.5/3484=1 QB GLN 107 - QD1 ILE 400 lone 8 100 - 8 - 2.5/3484=1 QG GLU 125 - QD1 ILE 100 lone 8 97 - 8 - 2753=1 HB2 PRO 126 - QD1 ILE 400 lone 6 87 - 7 - HB2 PRO 126 - QD1 ILE 100 lone 6 87 - 7 - HG2 GLU 41 - QD1 ILE 400 lone 6 78 - 7 - HG2 GLU 41 - QD1 ILE 100 lone 6 78 - 7 - HG3 GLU 114 - QD1 ILE 400 lone 4 73 - 5 - HG3 GLU 114 - QD1 ILE 100 lone 4 73 - 5 - HG3 GLU 76 - QD1 ILE 400 lone 3 97 - 3 - HG3 GLU 76 - QD1 ILE 100 lone 3 97 - 3 - HB2 LEU 89 - QD1 ILE 400 lone 3 63 - 4 - 3.1/2724=1, 8.4/2724=1, 4.0/3489=1 HB2 LEU 89 - QD1 ILE 100 lone 3 63 - 4 - 3.1/2724=1, 8.4/2724=1, 4.0/3489=1 HB2 GLN 64 - QD1 ILE 400 lone 3 97 - 3 - HB2 GLN 64 - QD1 ILE 100 lone 3 97 - 3 - HB2 PRO 38 - QD1 ILE 400 lone 1 65 - 2 - HB2 PRO 38 - QD1 ILE 100 lone 1 65 - 2 - HG2 PRO 40 - QD1 ILE 100 lone 1 65 - 1 - HG2 PRO 40 - QD1 ILE 400 lone 1 65 - 1 - Peak 2727 from c13no.peaks (2.59, 0.88, 12.75 ppm; 4.48 A): 2 out of 10 assignments used, quality = 0.95: HB2 PRO 97 + QD1 ILE 400 OK 78 97 - 81 - 3395/2.1=13, 2.3/2726=11, 3.0/2728=10, 3458/3.2=10...(36) HB2 PRO 97 + QD1 ILE 100 OK 78 97 - 80 - 3395/2.1=13, 2.3/2726=11, 3.0/2728=10, 3458/3.2=10...(33) HB2 CYS 69 - QD1 ILE 400 lone 5 98 - 5 - HB2 CYS 69 - QD1 ILE 100 lone 5 98 - 5 - HB3 PHE 50 - QD1 ILE 400 lone 4 78 - 6 - HG2 MET 83 - QD1 ILE 400 lone 4 100 - 4 - HG2 MET 83 - QD1 ILE 100 lone 4 100 - 4 - HB3 PHE 50 - QD1 ILE 100 lone 4 78 - 5 - HD3 ARG 44 - QD1 ILE 400 lone 2 90 - 3 - HD3 ARG 44 - QD1 ILE 100 lone 2 90 - 2 - Peak 2728 from c13no.peaks (3.24, 0.88, 12.75 ppm; 3.39 A): 4 out of 14 assignments used, quality = 0.93: HD3 PRO 97 + QD1 ILE 400 OK 62 100 - 63 - 2.3/2726=8, 3.0/2727=7, 5.3/3472=6, ~3375=5...(28) HD3 PRO 97 + QD1 ILE 100 OK 62 100 - 62 - 2.3/2726=8, 3.0/2727=7, 5.3/3472=6, ~3375=5...(28) QD ARG 103 + QD1 ILE 400 OK 31 99 - 31 - 3546=3, 3551/4.1=3, 1614/3.2=3, 3459/3.2=2...(11) QD ARG 103 + QD1 ILE 100 OK 30 99 - 30 - 3546=3, 3551/4.2=3, 1614/3.0=3, 3459/3.2=2...(11) HA LEU 73 - QD1 ILE 400 OK 22 100 - 22 - 4.3/2724=3, 3.0/2724=2, 1614/3.2=2, 3459/3.2=2...(9) HA LEU 73 - QD1 ILE 100 OK 21 100 - 21 - 4.3/2724=3, 3.0/2724=2, 1614/3.0=2, 3459/3.2=2...(9) QD ARG 124 - QD1 ILE 400 lone 7 89 - 8 - 7.9/2729=2 QD ARG 124 - QD1 ILE 100 lone 7 89 - 8 - 7.9/2729=2 HD2 ARG 70 - QD1 ILE 400 lone 5 97 - 5 - HD2 ARG 70 - QD1 ILE 100 lone 5 97 - 5 - HB2 PHE 50 - QD1 ILE 400 lone 3 81 - 4 - HB2 PHE 50 - QD1 ILE 100 lone 3 81 - 4 - QD ARG 46 - QD1 ILE 400 lone 2 90 - 2 - QD ARG 46 - QD1 ILE 100 lone 2 90 - 2 - Peak 2729 from c13no.peaks (3.32, 0.88, 12.75 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.45: QD ARG 123 + QD1 ILE 400 OK 26 100 - 26 - 4026=4, 2.2/4039=3, 4.2/3484=2, 2.5/631=2...(8) QD ARG 123 + QD1 ILE 100 OK 26 100 - 26 - 4026=4, 2.2/4039=3, 4.2/3484=2, 2.5/631=2...(8) HB2 TRP 72 - QD1 ILE 400 lone 7 100 - 7 - 6.0/2728=1 HB2 TRP 72 - QD1 ILE 100 lone 7 100 - 7 - Peak 2730 from c13no.peaks (3.50, 0.88, 12.75 ppm; 4.44 A): 0 out of 2 assignments used, low quality = 0.34: HA VAL 119 - QD1 ILE 100 OK 19 92 - 20 - 3945/2.1=4, ~3953=3, 3948/3472=3, ~1610=2...(7) HA VAL 119 - QD1 ILE 400 OK 19 92 - 20 - 3945/2.1=4, ~3953=3, 3948/3472=3, ~1610=2...(7) Peak 2731 from c13no.peaks (3.82, 0.88, 12.75 ppm; 3.64 A): 3 out of 32 assignments used, quality = 0.93: HD2 PRO 97 + QD1 ILE 400 OK 69 100 - 69 - 1.8/2728=9, 3375/2.1=9, 3.0/2727=9, 2.3/2726=9...(30) HD2 PRO 97 + QD1 ILE 100 OK 69 100 - 69 - 1.8/2728=9, 3375/2.1=9, 3.0/2727=9, 2.3/2726=9...(29) HA VAL 104 + QD1 ILE 400 OK 26 85 - 31 - 452=3, 3.0/726=2, ~1676=2, 3.6/1219=2...(13) HA VAL 104 - QD1 ILE 100 OK 26 85 - 30 - 452=3, 3.0/726=2, ~1676=2, 3.6/1219=2...(13) HD3 PRO 98 - QD1 ILE 400 OK 23 85 - 28 - 3.8/2727=7, 5.4/2726=3, 5.5/2728=3, 8.0/3472=2...(10) HD3 PRO 98 - QD1 ILE 100 OK 22 85 - 26 - 3.8/2727=7, 5.4/2726=3, 5.5/2728=3, 8.0/3472=2...(9) HD3 PRO 112 - QD1 ILE 400 OK 21 97 - 22 - 2.3/631=2, 3755/3.2=1, 3481/2.1=1, ~3777=1 HD3 PRO 112 - QD1 ILE 100 OK 21 97 - 21 - 2.3/631=2, 3755/3.2=1, ~3777=1, 3481/2.1=1 HA ARG 66 - QD1 ILE 400 OK 13 90 - 15 - 183/2.1=2, 3.3/2722=1, 2430/3.2=1 HA ARG 66 - QD1 ILE 100 OK 13 90 - 14 - 183/2.1=2, 3.3/2722=1, 2430/3.0=1 HD2 PRO 126 - QD1 ILE 400 OK 11 99 - 11 - HD2 PRO 126 - QD1 ILE 100 OK 11 99 - 10 - HD3 PRO 58 - QD1 ILE 400 OK 10 100 - 10 - 2161/3486=2, 2160/3485=2 HD3 PRO 58 - QD1 ILE 100 OK 10 100 - 10 - 2161/3486=2, 2160/3485=2 HA GLU 113 - QD1 ILE 400 lone 8 87 - 10 - 2.9/1272=2 HA GLU 113 - QD1 ILE 100 lone 8 87 - 9 - 2.9/1272=1 HA GLU 54 - QD1 ILE 400 lone 8 92 - 8 - 7.9/3486=2, 2183/3485=2 HA GLU 54 - QD1 ILE 100 lone 8 92 - 8 - 7.9/3486=2, 2183/3485=2 HA2 GLY 94 - QD1 ILE 100 poor 6 63 - 10 - 8.5/3472=2, 6.5/3487=2 HA2 GLY 94 - QD1 ILE 400 lone 6 63 - 9 - 8.5/3472=2, 6.5/3487=2 HA LYS 80 - QD1 ILE 400 lone 5 68 - 8 - 3.9/2723=2, 730/2.1=1 HA LYS 80 - QD1 ILE 100 lone 5 68 - 7 - 3.9/2723=1, 730/2.1=1 HA3 GLY 110 - QD1 ILE 100 lone 4 100 - 4 - HA3 GLY 110 - QD1 ILE 400 lone 4 100 - 4 - HA GLU 81 - QD1 ILE 400 lone 2 89 - 3 - HA GLU 81 - QD1 ILE 100 lone 2 89 - 2 - HA ARG 48 - QD1 ILE 400 lone 2 87 - 2 - HA ARG 48 - QD1 ILE 100 lone 2 87 - 2 - QA GLY 128 - QD1 ILE 400 lone 1 78 - 2 - QA GLY 128 - QD1 ILE 100 lone 1 78 - 2 - HD2 PRO 40 - QD1 ILE 400 lone 1 60 - 2 - HD2 PRO 40 - QD1 ILE 100 lone 1 60 - 2 - Peak 2732 from c13no.peaks (4.02, 0.88, 12.75 ppm; 3.49 A): 2 out of 14 assignments used, quality = 0.96: HA ILE 100 + QD1 ILE 100 OK 84 99 - 85 - 4.2=60, 1617/3.0=13, 424/2.1=13, 3482/2.1=12...(19) HA ILE 100 + QD1 ILE 400 OK 75 99 - 76 - 424/2.1=11, 3482/2.1=10, 1617/3.2=9, 3.9/2723=8...(32) HD2 PRO 75 - QD1 ILE 400 OK 12 85 - 14 - 426/3.2=1, 3482/2.1=1, 8.9/2724=1, 2734/2.1=1 HD2 PRO 75 - QD1 ILE 100 OK 12 85 - 14 - 426/3.2=1, 3482/2.1=1, 2734/2.1=1, 8.9/2724=1 HA PHE 92 - QD1 ILE 400 lone 5 68 - 7 - 3231=2, 3.7/3487=2 HA PHE 92 - QD1 ILE 100 lone 5 68 - 7 - 3231=2, 3.7/3487=2 HA GLU 90 - QD1 ILE 400 lone 4 85 - 5 - HB3 SER 111 - QD1 ILE 400 lone 4 71 - 6 - HA GLU 90 - QD1 ILE 100 lone 4 85 - 5 - HB3 SER 111 - QD1 ILE 100 lone 4 71 - 5 - HB3 SER 79 - QD1 ILE 400 lone 2 78 - 3 - HB3 SER 79 - QD1 ILE 100 lone 2 78 - 3 - HA ALA 43 - QD1 ILE 400 lone 1 60 - 1 - HA ALA 43 - QD1 ILE 100 lone 1 60 - 1 - Peak 2734 from c13no.peaks (4.02, 1.17, 28.28 ppm; 3.81 A): 2 out of 10 assignments used, quality = 0.98: HA ILE 100 + HG13 ILE 100 OK 91 93 - 97 - 3.9=92, 3482/1.8=16, 1617/3.2=15, 2732/2.1=15...(23) HA ILE 100 + HG13 ILE 400 OK 78 93 - 83 - 424=18, 3482/1.8=13, 2732/2.1=13, 3.0/430=11...(31) HD2 PRO 75 - HG13 ILE 400 poor 9 71 - 13 - 2732/2.1=2, 3482/1.8=2, 426/3.0=2, 1617/3.2=1 HD2 PRO 75 - HG13 ILE 100 poor 9 71 - 13 - 2732/2.1=2, 3482/1.8=2, 426/2.9=2, 1617/3.2=1 HA GLU 90 - HG13 ILE 400 lone 4 95 - 4 - HA GLU 90 - HG13 ILE 100 lone 4 95 - 4 - HB3 SER 79 - HG13 ILE 400 lone 4 63 - 6 - HB3 SER 79 - HG13 ILE 100 lone 4 63 - 6 - HA ALA 43 - HG13 ILE 400 lone 1 76 - 1 - HA ALA 43 - HG13 ILE 100 lone 1 76 - 1 - Peak 2736 from c13no.peaks (9.83, 4.19, 58.83 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: H GLU 76 + HA GLU 76 OK 100 100 - 100 - 3.0=100 H GLU 76 + HA GLU 376 OK 79 100 - 79 - 309=15, 294/3.6=15, 2738/2.5=13, 2737/3.7=9...(25) Peak 2737 from c13no.peaks (9.83, 2.39, 36.37 ppm; 4.62 A): 2 out of 2 assignments used, quality = 0.99: H GLU 76 + HG2 GLU 76 OK 94 100 - 94 - 5.0=81, 2741/1.8=19, 3.0/2748=17, 1010/2.5=13...(17) H GLU 76 + HG2 GLU 376 OK 86 100 - 87 - 2738/2.5=18, 2741/1.8=17, 294/4.7=15, 1005=15...(24) Peak 2738 from c13no.peaks (9.83, 1.99, 28.30 ppm; 4.18 A): 2 out of 2 assignments used, quality = 1.00: H GLU 76 + QB GLU 76 OK 100 100 - 100 - 3.4=100 H GLU 76 + QB GLU 376 OK 89 100 - 89 - 2736/2.5=16, 294/3.9=16, 2737/2.5=14, 2741/2.5=13...(36) 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): 2 out of 4 assignments used, quality = 0.99: H GLU 76 + HG3 GLU 76 OK 95 100 - 95 - 5.0=83, 2737/1.8=21, 3.0/2743=18, 294/5.3=13...(16) H GLU 76 + HG3 GLU 376 OK 87 100 - 88 - 2737/1.8=19, 2738/2.5=19, 1011=16, 294/4.7=15...(23) H GLU 76 - QG GLU 425 lone 6 81 - 7 - 1011=1, 1014/6.2=1 H GLU 76 - QG GLU 125 lone 5 81 - 6 - Peak 2743 from c13no.peaks (2.29, 4.19, 58.83 ppm; 3.40 A): 2 out of 30 assignments used, quality = 0.92: HG3 GLU 76 + HA GLU 76 OK 81 100 - 81 - 3.9=68, 1.8/2744=14, 2741/3.0=8, ~2737=6...(11) HG3 GLU 76 + HA GLU 376 OK 61 100 - 61 - 1.8/2744=11, 2745/2.5=9, 2.5/258=9, 2747=9...(16) QB GLN 107 - HA GLU 376 lone 5 97 - 5 - 1011/3.0=1 QB GLN 107 - HA GLU 76 lone 5 97 - 5 - 1011/3.0=1 HG3 GLU 114 - HA GLU 376 lone 3 87 - 4 - HG3 GLU 114 - HA GLU 76 lone 3 87 - 4 - HB2 LEU 89 - HA GLU 376 lone 3 78 - 3 - HB2 LEU 89 - HA GLU 76 lone 3 78 - 3 - HG3 GLU 85 - HA GLU 76 lone 3 60 - 4 - HG3 GLU 85 - HA GLU 376 lone 2 60 - 4 - QG GLU 125 - HA GLU 376 lone 2 90 - 3 - QG GLU 125 - HA GLU 76 lone 2 90 - 2 - HG2 PRO 97 - HA GLU 376 lone 2 100 - 2 - HG2 PRO 97 - HA GLU 76 lone 2 100 - 1 - HB VAL 119 - HA GLU 376 lone 2 87 - 2 - HG2 PRO 58 - HA GLU 376 lone 2 65 - 2 - HB VAL 119 - HA GLU 76 lone 1 87 - 2 - HG2 PRO 58 - HA GLU 76 lone 1 65 - 2 - HB2 PRO 126 - HA GLU 376 lone 1 73 - 2 - HB2 PRO 126 - HA GLU 76 lone 1 73 - 2 - HB2 GLN 64 - HA GLU 376 lone 1 100 - 1 - HB2 GLN 64 - HA GLU 76 lone 1 100 - 1 - HG2 PRO 40 - HA GLU 376 lone 1 81 - 1 - HG2 PRO 40 - HA GLU 76 lone 1 81 - 1 - QG GLU 54 - HA GLU 376 lone 1 73 - 1 - QG GLU 54 - HA GLU 76 lone 1 73 - 1 - HB2 PRO 38 - HA GLU 376 lone 0 81 - 1 - HB2 PRO 38 - HA GLU 76 lone 0 81 - 1 - HG2 GLU 41 - HA GLU 376 lone 0 63 - 1 - HG2 GLU 41 - HA GLU 76 lone 0 63 - 1 - Peak 2744 from c13no.peaks (2.39, 4.19, 58.83 ppm; 3.50 A): 2 out of 20 assignments used, quality = 0.95: HG2 GLU 76 + HA GLU 76 OK 85 99 - 85 - 3.9=74, 1.8/2743=16, 2737/3.0=9, ~2741=6...(12) HG2 GLU 76 + HA GLU 376 OK 65 99 - 65 - 2748=14, 1.8/2743=12, 2.5/258=10, 2737/3.0=9...(18) HG2 GLU 85 - HA GLU 76 lone 5 100 - 5 - HG2 GLU 85 - HA GLU 376 lone 5 100 - 5 - HG2 GLU 114 - HA GLU 376 lone 4 100 - 4 - HG2 GLU 114 - HA GLU 76 lone 4 100 - 4 - HG2 GLU 67 - HA GLU 376 lone 4 85 - 5 - HG2 GLU 67 - HA GLU 76 lone 4 85 - 5 - HG2 GLU 60 - HA GLU 376 lone 4 95 - 4 - HG2 GLU 60 - HA GLU 76 lone 4 95 - 4 - HB2 PRO 58 - HA GLU 376 lone 4 100 - 3 - HG2 GLN 101 - HA GLU 376 lone 4 85 - 4 - HG2 GLN 101 - HA GLU 76 lone 3 85 - 4 - HB2 PRO 58 - HA GLU 76 lone 3 100 - 3 - QG GLN 105 - HA GLU 376 lone 2 99 - 2 - HB2 PRO 98 - HA GLU 376 lone 2 99 - 2 - QG GLN 105 - HA GLU 76 lone 2 99 - 2 - HB2 PRO 98 - HA GLU 76 lone 2 99 - 2 - HG2 GLU 81 - HA GLU 376 lone 1 73 - 1 - HG2 GLU 81 - HA GLU 76 lone 1 73 - 1 - Peak 2745 from c13no.peaks (2.29, 1.99, 28.30 ppm; 3.28 A): 2 out of 30 assignments used, quality = 1.00: HG3 GLU 76 + QB GLU 76 OK 100 100 - 100 - 2.5=100 HG3 GLU 76 + QB GLU 376 OK 62 100 - 63 - 1.8/2746=9, 2743/2.5=9, 2750/2.5=8, 2741/3.3=6...(21) QB GLN 107 - QB GLU 376 lone 5 97 - 5 - QB GLN 107 - QB GLU 76 lone 5 97 - 5 - HG3 GLU 114 - QB GLU 376 lone 4 87 - 4 - HG3 GLU 114 - QB GLU 76 lone 4 87 - 4 - QG GLU 125 - QB GLU 376 lone 2 90 - 2 - HG2 PRO 58 - QB GLU 376 lone 2 65 - 3 - HG3 GLU 85 - QB GLU 376 lone 2 60 - 4 - HG3 GLU 85 - QB GLU 76 lone 2 60 - 4 - HG2 PRO 58 - QB GLU 76 lone 2 65 - 3 - HB2 LEU 89 - QB GLU 376 lone 2 78 - 3 - QG GLU 125 - QB GLU 76 lone 2 90 - 2 - HB2 LEU 89 - QB GLU 76 lone 2 78 - 3 - HG2 PRO 97 - QB GLU 376 lone 2 100 - 2 - HG2 PRO 97 - QB GLU 76 lone 2 100 - 1 - HB2 PRO 126 - QB GLU 376 lone 1 73 - 2 - HB2 PRO 126 - QB GLU 76 lone 1 73 - 2 - HB2 GLN 64 - QB GLU 376 lone 1 100 - 1 - HB2 GLN 64 - QB GLU 76 lone 1 100 - 1 - HB VAL 119 - QB GLU 376 lone 1 87 - 1 - HB VAL 119 - QB GLU 76 lone 1 87 - 1 - QG GLU 54 - QB GLU 376 lone 1 73 - 1 - QG GLU 54 - QB GLU 76 lone 1 73 - 1 - HG2 PRO 40 - QB GLU 376 lone 1 81 - 1 - HG2 PRO 40 - QB GLU 76 lone 1 81 - 1 - HB2 PRO 38 - QB GLU 376 lone 0 81 - 1 - HB2 PRO 38 - QB GLU 76 lone 0 81 - 1 - HG2 GLU 41 - QB GLU 376 lone 0 63 - 0 - HG2 GLU 41 - QB GLU 76 lone 0 63 - 0 - Peak 2746 from c13no.peaks (2.39, 1.99, 28.30 ppm; 3.47 A): 2 out of 20 assignments used, quality = 1.00: HG2 GLU 76 + QB GLU 76 OK 99 99 - 100 - 2.5=100 HG2 GLU 76 + QB GLU 376 OK 67 99 - 68 - 1.8/2745=11, 2744/2.5=9, 2750/2.5=8, 2737/3.3=8...(23) HG2 GLU 114 - QB GLU 376 lone 6 100 - 5 - HB2 PRO 58 - QB GLU 376 lone 5 100 - 5 - HG2 GLU 114 - QB GLU 76 lone 5 100 - 5 - HG2 GLU 85 - QB GLU 376 lone 5 100 - 5 - HB2 PRO 58 - QB GLU 76 lone 5 100 - 5 - HG2 GLU 85 - QB GLU 76 lone 5 100 - 5 - HG2 GLN 101 - QB GLU 376 lone 5 85 - 6 - HG2 GLU 60 - QB GLU 376 lone 4 95 - 5 - HG2 GLN 101 - QB GLU 76 lone 4 85 - 5 - HG2 GLU 60 - QB GLU 76 lone 4 95 - 4 - HG2 GLU 67 - QB GLU 376 lone 4 85 - 4 - HG2 GLU 67 - QB GLU 76 lone 4 85 - 4 - QG GLN 105 - QB GLU 376 lone 3 99 - 3 - QG GLN 105 - QB GLU 76 lone 3 99 - 3 - HB2 PRO 98 - QB GLU 376 lone 3 99 - 2 - HB2 PRO 98 - QB GLU 76 lone 2 99 - 2 - HG2 GLU 81 - QB GLU 376 lone 1 73 - 1 - HG2 GLU 81 - QB GLU 76 lone 1 73 - 1 - Peak 2747 from c13no.peaks (4.20, 2.28, 36.37 ppm; 3.96 A): 2 out of 32 assignments used, quality = 1.00: HA GLU 76 + HG3 GLU 76 OK 100 100 - 100 - 3.9=100 HA GLU 76 + HG3 GLU 376 OK 74 100 - 74 - 2743=16, 2744/1.8=13, 258/2.5=12, 2.5/2745=12...(18) HA LEU 86 - HG3 GLU 376 OK 11 99 - 11 - 258/2.5=2, 3087/4.7=2, 2748/1.8=2, 309/5.0=1 HA LEU 86 - HG3 GLU 76 OK 10 99 - 10 - 258/2.5=2, 2748/1.8=2, 3087/5.3=2, 309/5.0=1 HA3 GLY 57 - HG3 GLU 376 lone 6 97 - 6 - 2748/1.8=1 HA3 GLY 57 - HG3 GLU 76 lone 5 97 - 5 - HA LEU 118 - HG3 GLU 376 lone 4 100 - 4 - HA ARG 103 - HG3 GLU 376 lone 4 92 - 4 - HA LEU 118 - HG3 GLU 76 lone 4 100 - 4 - HA ARG 103 - HG3 GLU 76 lone 4 92 - 4 - HA GLU 60 - HG3 GLU 376 lone 4 68 - 5 - 3.6/2755=1 HA GLU 60 - HG3 GLU 76 lone 4 68 - 5 - 3.6/2755=1 HA GLU 67 - HG3 GLU 376 lone 3 92 - 3 - HA GLU 67 - HG3 GLU 76 lone 3 92 - 3 - HA GLU 76 - QG GLU 425 lone 3 82 - 4 - HA GLU 76 - QG GLU 125 lone 3 82 - 3 - HA3 GLY 57 - QG GLU 425 lone 2 76 - 3 - HA3 GLY 57 - QG GLU 125 lone 2 76 - 3 - HA LEU 118 - QG GLU 125 lone 2 81 - 3 - HA LEU 118 - QG GLU 425 lone 2 81 - 3 - HA2 GLY 39 - HG3 GLU 376 lone 2 93 - 2 - HA2 GLY 39 - HG3 GLU 76 lone 2 93 - 2 - HA ARG 103 - QG GLU 425 lone 2 71 - 2 - HA ARG 103 - QG GLU 125 lone 1 71 - 2 - HA2 GLY 39 - QG GLU 425 lone 1 72 - 2 - HA2 GLY 39 - QG GLU 125 lone 1 72 - 2 - HA LEU 86 - QG GLU 425 lone 1 80 - 1 - HA LEU 86 - QG GLU 125 lone 1 80 - 1 - HA GLU 60 - QG GLU 425 lone 1 50 - 1 - HA GLU 60 - QG GLU 125 lone 1 50 - 1 - HA GLU 67 - QG GLU 425 lone 0 71 - 1 - HA GLU 67 - QG GLU 125 lone 0 71 - 1 - Peak 2748 from c13no.peaks (4.20, 2.39, 36.37 ppm; 3.64 A): 2 out of 16 assignments used, quality = 0.97: HA GLU 76 + HG2 GLU 76 OK 91 100 - 91 - 3.9=84, 2743/1.8=17, 3.0/2737=10, ~2741=7...(12) HA GLU 76 + HG2 GLU 376 OK 69 100 - 69 - 2744=15, 2743/1.8=13, 258/2.5=10, 3.0/2737=10...(19) HA LEU 86 - HG2 GLU 376 lone 9 99 - 9 - 258/2.5=2, 3087/4.7=2, 2747/1.8=1 HA LEU 86 - HG2 GLU 76 lone 9 99 - 9 - 258/2.5=2, 3087/5.3=1, 2747/1.8=1 HA3 GLY 57 - HG2 GLU 376 lone 5 97 - 5 - HA3 GLY 57 - HG2 GLU 76 lone 5 97 - 5 - HA ARG 103 - HG2 GLU 376 lone 4 92 - 4 - HA ARG 103 - HG2 GLU 76 lone 4 92 - 4 - HA GLU 60 - HG2 GLU 376 lone 3 68 - 4 - HA LEU 118 - HG2 GLU 376 lone 3 100 - 3 - HA GLU 60 - HG2 GLU 76 lone 3 68 - 4 - HA GLU 67 - HG2 GLU 376 lone 3 92 - 3 - HA LEU 118 - HG2 GLU 76 lone 3 100 - 3 - HA GLU 67 - HG2 GLU 76 lone 3 92 - 3 - HA2 GLY 39 - HG2 GLU 376 lone 1 93 - 1 - HA2 GLY 39 - HG2 GLU 76 lone 1 93 - 1 - Peak 2749 from c13no.peaks (2.39, 2.28, 36.37 ppm; 2.40 A): 1 out of 40 assignments used, quality = 0.99: HG2 GLU 76 + HG3 GLU 76 OK 99 99 - 100 - 1.8=100 HG2 GLU 76 - HG3 GLU 376 OK 31 99 - 31 - 2750=10, 2.5/2745=4, 2746/2.5=4, 2744/3.7=3...(11) HB2 PRO 58 - QG GLU 425 lone 5 83 - 6 - HB2 PRO 58 - QG GLU 125 lone 5 83 - 6 - HG2 GLU 114 - HG3 GLU 376 lone 2 100 - 2 - HG2 GLU 114 - HG3 GLU 76 lone 2 100 - 2 - HB2 PRO 58 - HG3 GLU 376 lone 2 100 - 2 - HB2 PRO 58 - HG3 GLU 76 lone 2 100 - 2 - HG2 GLN 101 - QG GLU 425 lone 2 64 - 2 - HG2 GLN 101 - QG GLU 125 lone 2 64 - 2 - HG2 GLN 101 - HG3 GLU 376 lone 1 85 - 2 - HG2 GLN 101 - HG3 GLU 76 lone 1 85 - 2 - HG2 GLU 85 - HG3 GLU 376 lone 1 100 - 1 - HG2 GLU 76 - QG GLU 425 lone 1 81 - 1 - HG2 GLU 85 - HG3 GLU 76 lone 1 100 - 1 - HG2 GLU 60 - HG3 GLU 376 lone 1 95 - 1 - HG2 GLU 76 - QG GLU 125 lone 1 81 - 1 - HG2 GLU 60 - HG3 GLU 76 lone 1 95 - 1 - QG GLN 105 - HG3 GLU 376 lone 1 99 - 1 - HG2 GLU 67 - HG3 GLU 376 lone 1 85 - 1 - QG GLN 105 - HG3 GLU 76 lone 1 99 - 1 - HG2 GLU 67 - HG3 GLU 76 lone 1 85 - 1 - HB2 PRO 98 - HG3 GLU 376 lone 1 99 - 1 - HB2 PRO 98 - HG3 GLU 76 lone 1 99 - 1 - HB2 PRO 98 - QG GLU 425 lone 0 81 - 1 - HB2 PRO 98 - QG GLU 125 lone 0 81 - 0 - QG GLN 105 - QG GLU 125 lone 0 80 - 0 - QG GLN 105 - QG GLU 425 lone 0 80 - 0 - HG2 GLU 81 - HG3 GLU 376 lone 0 73 - 0 - HG2 GLU 81 - HG3 GLU 76 lone 0 73 - 0 - HG2 GLU 114 - QG GLU 425 lone 0 82 - 0 - HG2 GLU 114 - QG GLU 125 lone 0 82 - 0 - HG2 GLU 60 - QG GLU 425 lone 0 74 - 0 - HG2 GLU 60 - QG GLU 125 lone 0 74 - 0 - HG2 GLU 85 - QG GLU 425 lone 0 82 - 0 - HG2 GLU 85 - QG GLU 125 lone 0 82 - 0 - HG2 GLU 81 - QG GLU 425 lone 0 54 - 0 - HG2 GLU 81 - QG GLU 125 lone 0 54 - 0 - HG2 GLU 67 - QG GLU 425 lone 0 64 - 0 - HG2 GLU 67 - QG GLU 125 lone 0 64 - 0 - Peak 2750 from c13no.peaks (2.29, 2.39, 36.37 ppm; 2.40 A): 1 out of 30 assignments used, quality = 1.00: HG3 GLU 76 + HG2 GLU 76 OK 100 100 - 100 - 1.8=100 HG3 GLU 76 - HG2 GLU 376 OK 30 100 - 31 - 2749=9, 2745/2.5=4, 2.5/2746=4, 2743/3.7=3...(11) HG3 GLU 114 - HG2 GLU 376 lone 2 87 - 2 - HG3 GLU 114 - HG2 GLU 76 lone 2 87 - 2 - QB GLN 107 - HG2 GLU 376 lone 1 97 - 2 - QB GLN 107 - HG2 GLU 76 lone 1 97 - 1 - QG GLU 125 - HG2 GLU 376 lone 1 90 - 1 - QG GLU 125 - HG2 GLU 76 lone 1 90 - 1 - HG2 PRO 58 - HG2 GLU 376 lone 1 65 - 2 - HG2 PRO 58 - HG2 GLU 76 lone 1 65 - 2 - HB2 LEU 89 - HG2 GLU 376 lone 1 78 - 1 - HG3 GLU 85 - HG2 GLU 376 lone 1 60 - 1 - HB2 LEU 89 - HG2 GLU 76 lone 1 78 - 1 - HG3 GLU 85 - HG2 GLU 76 lone 1 60 - 1 - HG2 PRO 97 - HG2 GLU 376 lone 1 100 - 1 - HG2 PRO 97 - HG2 GLU 76 lone 1 100 - 1 - HB2 GLN 64 - HG2 GLU 376 lone 0 100 - 0 - HB2 GLN 64 - HG2 GLU 76 lone 0 100 - 0 - HB2 PRO 126 - HG2 GLU 376 lone 0 73 - 1 - HB2 PRO 126 - HG2 GLU 76 lone 0 73 - 1 - HB VAL 119 - HG2 GLU 376 lone 0 87 - 0 - HB VAL 119 - HG2 GLU 76 lone 0 87 - 0 - QG GLU 54 - HG2 GLU 376 lone 0 73 - 0 - QG GLU 54 - HG2 GLU 76 lone 0 73 - 0 - HG2 PRO 40 - HG2 GLU 376 lone 0 81 - 0 - HG2 PRO 40 - HG2 GLU 76 lone 0 81 - 0 - HB2 PRO 38 - HG2 GLU 376 lone 0 81 - 0 - HB2 PRO 38 - HG2 GLU 76 lone 0 81 - 0 - HG2 GLU 41 - HG2 GLU 376 lone 0 63 - 0 - HG2 GLU 41 - HG2 GLU 76 lone 0 63 - 0 - Peak 2753 from c13no.peaks (0.89, 2.28, 36.37 ppm; 3.58 A): 4 out of 44 assignments used, quality = 0.89: QG2 VAL 77 + HG3 GLU 76 OK 48 100 - 49 - 6.8=14, 2754/1.8=8, 1741/5.0=7, 1737/5.3=6...(13) QG2 VAL 77 + HG3 GLU 376 OK 46 100 - 47 - 2754/1.8=8, 1741/5.0=7, 1737/4.7=6, 1731/2.5=5...(16) QG1 VAL 77 + HG3 GLU 76 OK 39 93 - 42 - 6.8=14, 2754/1.8=6, 4.0/2755=5, 5.8/2743=5...(9) QG1 VAL 77 + HG3 GLU 376 OK 34 93 - 37 - 2754/1.8=6, 2770/5.0=5, ~2754=5, 4.0/2755=4...(13) QD1 ILE 100 - QG GLU 425 poor 9 78 - 11 - 2726=2, 2729/9.0=1 QD1 ILE 100 - QG GLU 125 lone 7 78 - 9 - 2726=2 QD2 LEU 86 - HG3 GLU 376 lone 7 100 - 7 - 2754/1.8=1 QD2 LEU 86 - HG3 GLU 76 lone 6 100 - 6 - 2754/1.8=1 QG2 ILE 100 - QG GLU 425 lone 6 76 - 7 - QG2 ILE 100 - QG GLU 125 lone 5 76 - 7 - QD2 LEU 122 - QG GLU 425 lone 4 60 - 6 - QD1 LEU 122 - QG GLU 425 lone 4 62 - 6 - QD1 LEU 122 - QG GLU 125 lone 4 62 - 6 - QD2 LEU 122 - QG GLU 125 lone 4 60 - 6 - 3079/7.1=1 QD1 ILE 100 - HG3 GLU 376 lone 3 98 - 3 - QG1 VAL 88 - HG3 GLU 376 lone 3 87 - 4 - QD1 ILE 100 - HG3 GLU 76 lone 3 98 - 3 - QG1 VAL 88 - HG3 GLU 76 lone 3 87 - 3 - QG2 ILE 100 - HG3 GLU 376 lone 3 97 - 3 - QQG VAL 104 - HG3 GLU 376 lone 3 89 - 3 - QG2 ILE 100 - HG3 GLU 76 lone 3 97 - 3 - QQG VAL 104 - HG3 GLU 76 lone 3 89 - 3 - QG1 VAL 88 - QG GLU 425 lone 2 66 - 4 - QD2 LEU 118 - HG3 GLU 376 lone 2 68 - 3 - QG1 VAL 88 - QG GLU 125 lone 2 66 - 4 - QD2 LEU 118 - HG3 GLU 76 lone 2 68 - 3 - QG2 VAL 77 - QG GLU 425 lone 2 82 - 2 - QD2 LEU 118 - QG GLU 125 lone 2 50 - 4 - QD2 LEU 118 - QG GLU 425 lone 2 50 - 4 - QG2 VAL 77 - QG GLU 125 lone 2 82 - 2 - ?HB3 LEU 73 - HG3 GLU 376 lone 2 100 - 2 - QD1 LEU 122 - HG3 GLU 376 lone 2 83 - 2 - QQG VAL 104 - QG GLU 425 lone 2 68 - 2 - QD2 LEU 122 - HG3 GLU 376 lone 2 81 - 2 - QD1 LEU 122 - HG3 GLU 76 lone 2 83 - 2 - QQG VAL 104 - QG GLU 125 lone 2 68 - 2 - ?HB3 LEU 73 - HG3 GLU 76 lone 2 100 - 2 - QD2 LEU 122 - HG3 GLU 76 lone 2 81 - 2 - QG1 VAL 77 - QG GLU 425 lone 2 72 - 2 - QG1 VAL 77 - QG GLU 125 lone 1 72 - 2 - QD2 LEU 86 - QG GLU 425 lone 1 83 - 2 - QD2 LEU 86 - QG GLU 125 lone 1 83 - 1 - ?HB3 LEU 73 - QG GLU 425 lone 1 82 - 1 - ?HB3 LEU 73 - QG GLU 125 lone 1 82 - 1 - Peak 2754 from c13no.peaks (0.89, 2.39, 36.37 ppm; 3.55 A): 4 out of 22 assignments used, quality = 0.89: QG2 VAL 77 + HG2 GLU 76 OK 49 100 - 49 - 6.8=14, 1741/5.0=6, 2753/1.8=6, 1737/5.3=5...(12) QG2 VAL 77 + HG2 GLU 376 OK 46 100 - 46 - 1741/5.0=7, 1737/4.7=6, 2753/1.8=6, 1731/2.5=5...(17) QG1 VAL 77 + HG2 GLU 76 OK 38 93 - 41 - 6.8=14, 2753/1.8=5, 2770/5.0=5, 5.8/2748=5...(10) QG1 VAL 77 + HG2 GLU 376 OK 37 93 - 39 - 2779=6, 2770/5.0=5, 2753/1.8=4, 4.0/1023=4...(15) QD2 LEU 86 - HG2 GLU 376 lone 7 100 - 7 - QD2 LEU 86 - HG2 GLU 76 lone 6 100 - 6 - QQG VAL 104 - HG2 GLU 376 lone 4 89 - 5 - QQG VAL 104 - HG2 GLU 76 lone 4 89 - 4 - QG1 VAL 88 - HG2 GLU 376 lone 3 87 - 4 - QG2 ILE 100 - HG2 GLU 376 lone 3 97 - 3 - QG1 VAL 88 - HG2 GLU 76 lone 3 87 - 4 - QG2 ILE 100 - HG2 GLU 76 lone 3 97 - 3 - QD1 ILE 100 - HG2 GLU 376 lone 3 98 - 3 - QD1 ILE 100 - HG2 GLU 76 lone 3 98 - 3 - QD2 LEU 118 - HG2 GLU 376 lone 2 68 - 3 - QD2 LEU 118 - HG2 GLU 76 lone 2 68 - 3 - ?HB3 LEU 73 - HG2 GLU 376 lone 2 100 - 2 - ?HB3 LEU 73 - HG2 GLU 76 lone 2 100 - 2 - QD1 LEU 122 - HG2 GLU 376 lone 1 83 - 1 - QD1 LEU 122 - HG2 GLU 76 lone 1 83 - 1 - QD2 LEU 122 - HG2 GLU 376 lone 1 81 - 1 - QD2 LEU 122 - HG2 GLU 76 lone 1 81 - 1 - Peak 2755 from c13no.peaks (7.78, 2.28, 36.37 ppm; 4.74 A): 2 out of 20 assignments used, quality = 0.97: H VAL 77 + HG3 GLU 76 OK 89 100 - 89 - 5.3=73, 3.6/2743=17, 294/5.0=15, 1015/1.8=14...(14) H VAL 77 + HG3 GLU 376 OK 71 100 - 72 - 294/5.0=15, 3.6/2743=12, 4.5/2741=11, 4.0/2745=11...(17) H ALA 61 - HG3 GLU 376 OK 17 100 - 17 - 2756/2.5=3, 2757/3.7=2, 890/1.8=2, 307/5.0=2 H ALA 61 - HG3 GLU 76 OK 16 100 - 16 - 2756/2.5=3, 2757/3.9=2, 890/1.8=2, 307/5.0=2...(6) H ARG 123 - QG GLU 425 OK 11 62 - 17 - 610/3.3=4, 609/7.4=3, 612/9.0=2, 4046/8.9=2...(7) H ARG 123 - QG GLU 125 OK 10 62 - 16 - 609/7.1=4, 610/3.4=3, ~4031=2, 1300/8.2=2 H ARG 123 - HG3 GLU 376 poor 9 83 - 11 - 2756/2.5=2, 2757/3.7=2, 307/5.0=1 H ARG 123 - HG3 GLU 76 poor 9 83 - 11 - 2756/2.5=2, 2757/3.9=2, 307/5.0=1 H GLY 94 - HG3 GLU 376 lone 6 98 - 6 - 2756/2.5=1 H GLY 94 - HG3 GLU 76 lone 6 98 - 6 - 2756/2.5=1 H VAL 77 - QG GLU 425 lone 4 82 - 4 - H VAL 77 - QG GLU 125 lone 3 82 - 4 - H ALA 117 - HG3 GLU 376 lone 2 73 - 3 - H ALA 117 - HG3 GLU 76 lone 2 73 - 3 - H ALA 61 - QG GLU 425 lone 2 81 - 2 - H ALA 61 - QG GLU 125 lone 2 81 - 2 - H ALA 117 - QG GLU 425 lone 1 54 - 2 - H ALA 117 - QG GLU 125 lone 1 54 - 2 - H GLY 94 - QG GLU 425 lone 1 78 - 1 - H GLY 94 - QG GLU 125 lone 1 78 - 1 - Peak 2756 from c13no.peaks (7.79, 1.99, 28.30 ppm; 4.70 A): 2 out of 8 assignments used, quality = 0.99: H VAL 77 + QB GLU 76 OK 97 97 - 100 - 4.0=100 H VAL 77 + QB GLU 376 OK 78 97 - 81 - 294/3.3=20, 4.5/2738=13, 3.6/258=12, 2757/2.5=12...(23) H ALA 61 - QB GLU 376 OK 26 100 - 26 - 2757/2.5=3, 307/3.3=3, 2755/2.5=2, 2772/5.1=2...(12) H ALA 61 - QB GLU 76 OK 23 100 - 23 - 2757/2.5=3, 307/3.4=3, 2755/2.5=2, 872/7.8=2...(12) H ARG 123 - QB GLU 376 OK 16 96 - 17 - 2757/2.5=2, 307/3.3=2, 2772/5.1=1, 609/6.3=1...(8) H ARG 123 - QB GLU 76 OK 14 96 - 15 - 2757/2.5=2, 307/3.4=2, 2772/5.4=1, 1737/5.8=1...(7) H GLY 94 - QB GLU 376 poor 9 89 - 10 - H GLY 94 - QB GLU 76 lone 9 89 - 10 - Peak 2757 from c13no.peaks (7.79, 4.19, 58.83 ppm; 4.06 A): 2 out of 8 assignments used, quality = 0.99: H VAL 77 + HA GLU 76 OK 97 97 - 100 - 3.6=100 H VAL 77 + HA GLU 376 OK 69 97 - 71 - 294/3.0=18, 303=13, 4.5/2736=10, 4.0/258=8...(20) H ALA 61 - HA GLU 376 OK 18 100 - 18 - 2756/2.5=3, 307/3.0=2, 2772/5.3=1, 2755/3.7=1...(6) H ALA 61 - HA GLU 76 OK 17 100 - 17 - 307/3.0=2, 2756/2.5=2, 2772/5.3=1, 2755/3.9=1...(8) H ARG 123 - HA GLU 376 OK 12 96 - 12 - 2756/2.5=2, 307/3.0=1 H ARG 123 - HA GLU 76 OK 11 96 - 12 - 307/3.0=1, 2756/2.5=1 H GLY 94 - HA GLU 376 lone 5 89 - 5 - H GLY 94 - HA GLU 76 lone 5 89 - 5 - Peak 2759 from c13no.peaks (8.03, 2.19, 34.56 ppm; 3.88 A): 2 out of 10 assignments used, quality = 0.94: H ARG 78 + HB VAL 77 OK 81 100 - 81 - 4.5=65, 1738/2.1=11, 295/3.9=10, 1027/2.1=8...(13) H ARG 78 + HB VAL 377 OK 70 100 - 70 - 1024=18, 295/4.0=11, 3.6/263=9, 1738/2.1=9...(22) H LEU 84 - HB VAL 377 OK 28 83 - 34 - 4.6/1069=6, 5.9/1638=4, 1078=3, 3.3/3000=3...(12) H LEU 84 - HB VAL 77 OK 27 83 - 33 - 4.6/1069=6, 5.9/1638=4, 1078=3, 3.3/3000=3...(13) H ARG 108 - HB VAL 377 OK 18 97 - 19 - 4.3/2776=3, 1738/2.1=3, 3.9/2775=2, 293/4.0=2...(6) H ARG 108 - HB VAL 77 OK 18 97 - 19 - 4.3/2776=3, 1738/2.1=3, 3.9/2775=2, 1251/2.1=2...(6) H CYS 49 - HB VAL 377 lone 9 100 - 8 - 1738/2.1=1 H CYS 49 - HB VAL 77 lone 8 100 - 8 - 1738/2.1=1 H ARG 124 - HB VAL 377 lone 3 68 - 4 - 4.6/2774=1 H ARG 124 - HB VAL 77 lone 3 68 - 4 - Peak 2760 from c13no.peaks (6.92, 0.90, 21.81 ppm; 4.98 A): 14 out of 24 assignments used, quality = 0.94: QD PHE 92 + QG1 VAL 388 OK 42 100 - 42 - 4.5/2769=11, 142/2.1=7, 3200/6.2=4, 150=3...(10) QD PHE 92 + QG1 VAL 88 OK 42 100 - 42 - 4.5/2769=11, 142/2.1=7, 6.5/1159=4, 3200/6.5=3...(10) HE22 GLN 107 + QG1 VAL 88 OK 17 82 - 20 - ~1237=5, 1241/2.1=5, 1.7/1240=2, 1244=2...(6) HE22 GLN 107 + QG1 VAL 388 OK 16 82 - 20 - ~1237=5, 1241/2.1=5, 1.7/1240=2, 1244=2...(6) H LEU 96 + QG1 VAL 388 OK 15 91 - 16 - ~3151=2, 468/4.3=1, 1187=1, 5.2/3147=1 H LEU 96 + QG1 VAL 88 OK 15 91 - 16 - ~3151=2, 468/4.3=1, 5.2/3147=1, 1187=1 QD PHE 92 + QG1 VAL 377 OK 15 100 - 15 - ~2771=5, 4.5/2769=2, 150=1 QD PHE 92 + QG1 VAL 77 OK 14 100 - 14 - ~2771=5, 4.5/2769=2 HE22 GLN 59 + QG1 VAL 88 OK 13 99 - 13 - 167/4.3=2, 1.7/851=2, 3192/6.0=1 HE22 GLN 107 + QG1 VAL 77 OK 12 83 - 15 - 1.7/1240=1, 6.5/1251=1, 1244=1, ~1240=1...(6) HE22 GLN 59 + QG1 VAL 388 OK 12 99 - 12 - 167/4.3=2, 1.7/851=2, 3192/6.0=1, 3200/6.2=1 HE22 GLN 107 + QG1 VAL 377 OK 11 83 - 13 - 6.5/1251=1, 1.7/1240=1, 325/7.0=1, 1244=1 HZ PHE 92 + QG1 VAL 88 OK 11 62 - 17 - 8.2/2769=5, ~163=3, 3.8/150=2, 174/2.1=2 HZ PHE 92 + QG1 VAL 388 OK 10 62 - 17 - 8.2/2769=5, ~163=3, 3.8/150=2, 174/2.1=2 HE22 GLN 59 - QG1 VAL 377 lone 7 99 - 7 - 1.7/851=1, 325/7.0=1, 855/7.1=1 HE22 GLN 59 - QG1 VAL 77 lone 7 99 - 7 - 1.7/851=1, 855/7.0=1, 325/7.2=1 HZ PHE 92 - QG1 VAL 377 lone 6 63 - 10 - ~2771=5 HZ PHE 92 - QG1 VAL 77 lone 6 63 - 9 - ~2771=5 H LEU 96 - QG1 VAL 77 lone 6 92 - 6 - H LEU 96 - QG1 VAL 377 lone 6 92 - 6 - H PHE 50 - QG1 VAL 377 lone 4 71 - 6 - 325/7.0=2, 141/4.2=1 H PHE 50 - QG1 VAL 77 lone 4 71 - 6 - 325/7.2=1, 141/4.0=1 H PHE 50 - QG1 VAL 88 lone 3 70 - 4 - H PHE 50 - QG1 VAL 388 lone 3 70 - 4 - Peak 2761 from c13no.peaks (7.22, 0.90, 21.81 ppm; 4.75 A): 4 out of 4 assignments used, quality = 0.81: QD PHE 47 + QG1 VAL 388 OK 50 84 - 60 - 3165/2.1=22, ~316=13, ~95=9, 3.8/293=8...(12) QD PHE 47 + QG1 VAL 88 OK 50 84 - 59 - 3165/2.1=22, ~316=12, ~95=9, 3.8/293=8...(12) QD PHE 47 + QG1 VAL 377 OK 12 85 - 13 - ~1734=3, 101/3.2=1, 301/2.1=1, ~61=1 QD PHE 47 + QG1 VAL 77 OK 11 85 - 13 - ~1734=3, 101/3.2=1, 301/2.1=1, ~61=1 Peak 2762 from c13no.peaks (7.37, 0.90, 21.81 ppm; 4.50 A): 3 out of 28 assignments used, quality = 0.97: QE PHE 47 + QG1 VAL 388 OK 76 99 - 77 - 316/2.1=17, 95/3.2=14, 2.2/2761=14, ~294=14...(20) QE PHE 47 + QG1 VAL 88 OK 76 99 - 77 - 316/2.1=17, 95/3.2=14, ~294=14, 2.2/2761=14...(22) HZ2 TRP 72 + QG1 VAL 388 OK 44 98 - 45 - 121/5.7=7, 193=5, 192/6.6=4, 194/8.4=4...(20) HZ2 TRP 72 - QG1 VAL 88 OK 43 98 - 45 - 121/5.7=7, 193=5, 194/8.0=4, 192/6.6=4...(19) H GLU 67 - QG1 VAL 388 OK 43 93 - 47 - 4.6/2767=11, 4.0/3147=8, 3164/2.1=5, 4.2/2412=4...(15) H GLU 67 - QG1 VAL 88 OK 42 93 - 45 - 4.6/2767=11, 4.0/3147=8, 3164/2.1=5, 4.2/2412=4...(13) HH2 TRP 72 - QG1 VAL 388 OK 23 73 - 32 - 120/5.7=5, 2.5/193=4, 204/6.6=4, 205/6.6=2...(13) HH2 TRP 72 - QG1 VAL 88 OK 23 73 - 32 - 120/5.7=5, 2.5/193=4, 204/6.6=4, 205/6.6=2...(14) H ILE 100 - QG1 VAL 388 OK 18 95 - 19 - 3164/2.1=2, 231/4.3=1, 4.0/428=1, 3.0/422=1...(6) H ILE 100 - QG1 VAL 88 OK 17 95 - 18 - 3164/2.1=2, 231/4.3=1, 4.0/428=1, 3.0/422=1...(6) QE PHE 47 - QG1 VAL 377 OK 11 100 - 11 - 2.2/2761=3 QE PHE 47 - QG1 VAL 77 OK 11 100 - 11 - 2.2/2761=3 H GLU 67 - QG1 VAL 377 lone 9 93 - 10 - 4.6/2767=1, 4.0/3147=1, 217/7.0=1 H GLU 67 - QG1 VAL 77 lone 9 93 - 9 - 4.6/2767=1, 4.0/3147=1 H ILE 100 - QG1 VAL 377 lone 9 96 - 9 - ~1735=1 H ILE 100 - QG1 VAL 77 lone 8 96 - 9 - ~1735=1 H ARG 103 - QG1 VAL 388 lone 8 88 - 9 - H ARG 103 - QG1 VAL 88 lone 8 88 - 9 - H ARG 103 - QG1 VAL 377 lone 7 89 - 8 - H ARG 103 - QG1 VAL 77 lone 7 89 - 7 - H TRP 72 - QG1 VAL 388 lone 6 62 - 9 - 5.9/224=2 H TRP 72 - QG1 VAL 88 lone 5 62 - 9 - 5.9/224=2 HZ2 TRP 72 - QG1 VAL 77 lone 5 98 - 5 - HZ2 TRP 72 - QG1 VAL 377 lone 5 98 - 5 - H TRP 72 - QG1 VAL 377 lone 2 63 - 4 - H TRP 72 - QG1 VAL 77 lone 2 63 - 4 - HH2 TRP 72 - QG1 VAL 377 lone 2 73 - 3 - HH2 TRP 72 - QG1 VAL 77 lone 2 73 - 3 - Peak 2763 from c13no.peaks (7.79, 0.90, 21.81 ppm; 3.75 A): 2 out of 16 assignments used, quality = 0.97: H VAL 77 + QG1 VAL 77 OK 90 97 - 93 - 4.0=81, 1016/2.1=16, 1737/2.1=16, 3.0/672=12...(15) H VAL 77 + QG1 VAL 377 OK 70 97 - 73 - 1737/2.1=14, 1016/2.1=13, 302/3.2=10, 295/4.2=9...(24) H ALA 61 - QG1 VAL 377 OK 19 100 - 19 - 1737/2.1=3, 2774/2.1=3, 2772/3.2=2, 872/5.7=2...(7) H ALA 61 - QG1 VAL 77 OK 18 100 - 18 - 1737/2.1=3, 2774/2.1=2, 872/5.7=2, 2772/3.2=2...(6) H ARG 123 - QG1 VAL 377 OK 14 96 - 14 - 1737/2.1=2, 2774/2.1=2, 609/4.2=2, 2772/3.2=1 H ARG 123 - QG1 VAL 77 OK 13 96 - 14 - 1737/2.1=2, 2774/2.1=2, 609/4.0=2, 2772/3.2=1 H GLY 94 - QG1 VAL 388 OK 11 88 - 12 - 7.5/2769=3, 1179=1, 1174/2.1=1 H GLY 94 - QG1 VAL 88 OK 10 88 - 11 - 7.5/2769=3, 1179=1 H VAL 77 - QG1 VAL 388 lone 7 96 - 7 - H VAL 77 - QG1 VAL 88 lone 7 96 - 7 - H ALA 61 - QG1 VAL 388 lone 6 100 - 6 - H ALA 61 - QG1 VAL 88 lone 6 100 - 6 - H GLY 94 - QG1 VAL 377 lone 6 89 - 6 - H GLY 94 - QG1 VAL 77 lone 5 89 - 6 - H ARG 123 - QG1 VAL 388 lone 1 95 - 1 - H ARG 123 - QG1 VAL 88 lone 1 95 - 1 - Peak 2764 from c13no.peaks (8.04, 0.90, 21.81 ppm; 3.95 A): 2 out of 20 assignments used, quality = 0.94: H ARG 78 + QG1 VAL 77 OK 85 87 - 98 - 4.0=95, 1024/2.1=14, 1738/2.1=13, 3.6/672=11...(18) H ARG 78 + QG1 VAL 377 OK 59 87 - 68 - 1024/2.1=12, 1738/2.1=10, 295/4.0=9, 3.6/672=7...(25) H LEU 84 - QG1 VAL 377 OK 27 100 - 27 - 1078/2.1=4, 1738/2.1=3, 2773/3.2=3, 3.6/2975=2...(10) H LEU 84 - QG1 VAL 77 OK 26 100 - 27 - 1078/2.1=4, 1738/2.1=3, 2773/3.2=2, 3.6/2975=2...(9) H ARG 108 - QG1 VAL 77 OK 20 63 - 31 - 1738/2.1=4, 3.9/3646=3, 3.9/3645=3, 4.3/3629=2...(15) H LEU 84 - QG1 VAL 388 OK 19 100 - 20 - 3.3/2998=3, 3097/6.6=2, 4.6/1090=2, 361/8.2=2...(9) H ARG 108 - QG1 VAL 377 OK 19 63 - 30 - 1738/2.1=4, 4.3/3629=2, 3.9/3646=2, 3.9/3645=2...(15) H LEU 84 - QG1 VAL 88 OK 17 100 - 18 - 3.3/2998=3, 3097/6.6=2, 4.6/1090=2, ~3001=2...(8) H CYS 49 - QG1 VAL 377 poor 9 89 - 11 - 1738/2.1=2, 2773/3.2=1 H CYS 49 - QG1 VAL 77 poor 9 89 - 10 - 1738/2.1=2, 2773/3.2=1 H ARG 78 - QG1 VAL 388 lone 8 86 - 10 - 4.6/2765=1 H ARG 78 - QG1 VAL 88 lone 8 86 - 9 - 4.6/2765=1 H ARG 108 - QG1 VAL 388 poor 7 62 - 12 - 1246/2.1=2 H ARG 108 - QG1 VAL 88 poor 7 62 - 11 - 1246/2.1=2 H GLY 106 - QG1 VAL 377 lone 5 78 - 6 - H GLY 106 - QG1 VAL 77 lone 5 78 - 6 - H CYS 49 - QG1 VAL 388 lone 5 88 - 5 - 7.1/2761=3 H CYS 49 - QG1 VAL 88 lone 5 88 - 5 - 7.1/2761=3 H GLY 106 - QG1 VAL 388 lone 4 77 - 5 - H GLY 106 - QG1 VAL 88 lone 4 77 - 5 - Peak 2765 from c13no.peaks (8.53, 0.90, 21.81 ppm; 4.00 A): 4 out of 16 assignments used, quality = 0.95: H LEU 89 + QG1 VAL 88 OK 61 70 - 88 - 4.3=79, 4.7/3167=10, 3163/2.1=10, 3159/2.1=9...(11) H SER 79 + QG1 VAL 77 OK 54 99 - 54 - 7.2=17, 328/5.7=9, 321/4.0=8, 2766/2.1=8...(16) H SER 79 + QG1 VAL 377 OK 51 99 - 51 - 297/4.2=8, 2766/2.1=7, 328/5.7=5, 1036=4...(23) H LEU 89 + QG1 VAL 388 OK 39 70 - 56 - 3.6/677=10, 4.7/2768=9, 4.3/3136=8, 401/4.0=8...(19) H LEU 68 - QG1 VAL 388 OK 23 82 - 28 - 3163/2.1=5, 7.9/2767=3, 6.5/3147=3, ~3151=2...(10) H LEU 68 - QG1 VAL 88 OK 23 82 - 28 - 3163/2.1=5, 7.9/2767=3, 6.5/3147=3, ~3151=2...(10) H SER 79 - QG1 VAL 388 OK 20 98 - 20 - 3163/2.1=3, 324/6.7=3, 3159/2.1=2, 3997/8.4=2 H SER 79 - QG1 VAL 88 OK 19 98 - 20 - 3163/2.1=3, 324/6.5=3, 3997/8.0=2, 3159/2.1=2 H ALA 116 - QG1 VAL 388 OK 15 65 - 23 - 3.7/1681=2, 4.6/1297=2, ~3883=2, 3159/2.1=1...(9) H ALA 116 - QG1 VAL 88 OK 14 65 - 22 - 3.7/1681=2, 4.6/1297=1, ~3883=1, 3159/2.1=1...(9) H LEU 89 - QG1 VAL 377 lone 6 71 - 8 - 3.6/677=1, 4.3/3136=1, 4.7/2768=1 H LEU 89 - QG1 VAL 77 lone 5 71 - 8 - 3.6/677=1, 4.3/3136=1, 4.7/2768=1 H LEU 68 - QG1 VAL 377 lone 4 83 - 5 - H LEU 68 - QG1 VAL 77 lone 4 83 - 5 - H ALA 116 - QG1 VAL 377 lone 4 65 - 6 - H ALA 116 - QG1 VAL 77 lone 4 65 - 6 - Peak 2766 from c13no.peaks (8.53, 0.88, 20.20 ppm; 5.44 A): 2 out of 8 assignments used, quality = 0.96: H SER 79 + QG2 VAL 77 OK 82 99 - 83 - 7.2=44, 328/5.7=19, 321/4.0=13, 2833/7.0=9...(19) H SER 79 + QG2 VAL 377 OK 78 99 - 80 - 297/4.2=14, 328/5.7=10, 4.6/1738=9, 2833/7.1=8...(30) H LEU 68 - QG2 VAL 377 poor 9 83 - 11 - 5.2/2777=3, 4.0/1729=1, 3.6/1736=1 H LEU 68 - QG2 VAL 77 poor 9 83 - 11 - 5.2/2777=2, 4.0/1729=1, 3.6/1736=1 H LEU 89 - QG2 VAL 377 poor 8 71 - 11 - 4.4/2777=3, 7.2/2777=1 H LEU 89 - QG2 VAL 77 poor 8 71 - 11 - 4.4/2777=3, 7.2/2777=1 H ALA 116 - QG2 VAL 377 lone 6 65 - 10 - 3.7/1681=1 H ALA 116 - QG2 VAL 77 lone 6 65 - 9 - 3.7/1681=1 Peak 2767 from c13no.peaks (8.66, 0.90, 21.81 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.81: H ARG 66 + QG1 VAL 388 OK 57 97 - 59 - 3162/2.1=17, 945=10, 3.3/3147=8, ~2429=6...(17) H ARG 66 + QG1 VAL 88 OK 56 97 - 58 - 3162/2.1=17, 945=10, 3.3/3147=8, ~2425=6...(17) H ARG 66 - QG1 VAL 377 lone 7 97 - 7 - 945=1, 3.3/3147=1 H ARG 66 - QG1 VAL 77 lone 7 97 - 7 - 945=1, 3.3/3147=1 Peak 2768 from c13no.peaks (8.97, 0.90, 21.81 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.98: H VAL 88 + QG1 VAL 88 OK 91 97 - 94 - 3.9=83, 3161/2.1=20, 3160/2.1=15, 401/4.3=9...(17) H VAL 88 + QG1 VAL 388 OK 78 97 - 81 - 3161/2.1=18, 3160/2.1=13, 3157/3.2=11, 3.0/677=10...(27) H VAL 88 - QG1 VAL 77 OK 10 97 - 10 - 3.0/677=1, 1122=1, 3.9/3136=1 H VAL 88 - QG1 VAL 377 OK 10 97 - 10 - 3.0/677=1, 1122=1, 3.9/3136=1 Peak 2769 from c13no.peaks (9.15, 0.90, 21.81 ppm; 4.82 A): 4 out of 4 assignments used, quality = 0.85: H PHE 92 + QG1 VAL 388 OK 57 100 - 57 - 3158/3.2=12, 1165/2.1=8, 1169=7, 406/6.6=7...(17) H PHE 92 + QG1 VAL 88 OK 56 100 - 57 - 3158/3.2=12, 1165/2.1=8, 1169=7, 2935/6.0=7...(17) H PHE 92 + QG1 VAL 377 OK 11 100 - 11 - ~3231=2, 1169=1, 4.5/2760=1 H PHE 92 + QG1 VAL 77 OK 11 100 - 10 - ~3231=2, 1169=1, 4.5/2760=1 Peak 2770 from c13no.peaks (9.83, 0.90, 21.81 ppm; 4.82 A): 2 out of 4 assignments used, quality = 0.97: H GLU 76 + QG1 VAL 77 OK 83 100 - 83 - 6.5=40, 1741/2.1=21, 294/4.0=19, 296/4.0=15...(16) H GLU 76 + QG1 VAL 377 OK 81 100 - 82 - 1741/2.1=22, 294/4.0=19, 296/4.2=17, 2738/5.5=11...(22) H GLU 76 - QG1 VAL 388 OK 12 100 - 12 - 1008/6.6=1, 1007=1 H GLU 76 - QG1 VAL 88 OK 12 100 - 12 - 1008/6.6=1, 1007=1 Peak 2771 from c13no.peaks (7.02, 4.42, 62.23 ppm; 4.47 A): 0 out of 6 assignments used, low quality = 0.00: QD PHE 50 - HA VAL 77 lone 6 100 - 6 - 82/8.2=1 QD PHE 50 - HA VAL 377 lone 5 100 - 5 - 82/8.1=1 QE PHE 92 - HA VAL 377 lone 4 73 - 5 - 110/4.8=1 QE PHE 92 - HA VAL 77 lone 4 73 - 5 - 110/5.4=1 HD2 HIS 51 - HA VAL 377 lone 1 96 - 1 - HD2 HIS 51 - HA VAL 77 lone 1 96 - 1 - Peak 2772 from c13no.peaks (7.79, 4.42, 62.23 ppm; 3.99 A): 2 out of 8 assignments used, quality = 0.99: H VAL 77 + HA VAL 77 OK 97 97 - 100 - 3.0=100 H VAL 77 + HA VAL 377 OK 73 97 - 76 - 302=15, 295/3.6=12, 1737/3.2=12, 1016/3.0=11...(24) H ALA 61 - HA VAL 377 OK 21 100 - 21 - 872/4.8=3, 295/3.6=3, 1737/3.2=2, 2774/3.0=2...(8) H ALA 61 - HA VAL 77 OK 19 100 - 19 - 872/5.4=3, 1737/3.2=2, 295/3.6=2, 2774/3.0=2...(8) H ARG 123 - HA VAL 377 OK 14 96 - 14 - 609/3.6=2, 1737/3.2=2, 2774/3.0=2, 2763/3.2=1 H ARG 123 - HA VAL 77 OK 13 96 - 13 - 609/3.6=2, 1737/3.2=2, 2774/3.0=2, 2763/3.2=1 H GLY 94 - HA VAL 377 lone 5 89 - 6 - H GLY 94 - HA VAL 77 lone 5 89 - 5 - Peak 2773 from c13no.peaks (8.04, 4.42, 62.23 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.95: H ARG 78 + HA VAL 77 OK 87 87 - 100 - 3.6=100 H ARG 78 + HA VAL 377 OK 59 87 - 68 - 295/3.0=13, 1024/3.0=10, 1738/3.2=8, 4.5/263=8...(21) H LEU 84 - HA VAL 377 OK 22 100 - 22 - 1078/3.0=3, 1738/3.2=3, 2764/3.2=2, ~3000=2...(8) H LEU 84 - HA VAL 77 OK 21 100 - 21 - 1078/3.0=3, 1738/3.2=3, 2764/3.2=2, ~3000=2...(7) H CYS 49 - HA VAL 377 OK 11 89 - 13 - 6.6/2771=3, 1738/3.2=1 H CYS 49 - HA VAL 77 OK 11 89 - 13 - 6.6/2771=3, 1738/3.2=1 H ARG 108 - HA VAL 377 OK 10 63 - 17 - 1738/3.2=3, 293/3.0=2, 2759/3.0=2, 2764/3.2=2...(6) H ARG 108 - HA VAL 77 OK 10 63 - 16 - 1738/3.2=3, 293/3.0=2, 2764/3.2=2, 2759/3.0=2...(6) H GLY 106 - HA VAL 377 lone 2 78 - 3 - H GLY 106 - HA VAL 77 lone 2 78 - 3 - Peak 2774 from c13no.peaks (7.79, 2.19, 34.56 ppm; 3.82 A): 2 out of 8 assignments used, quality = 0.98: H VAL 77 + HB VAL 77 OK 92 97 - 96 - 3.9=90, 1737/2.1=16, 2763/2.1=11, 4.7/1024=8...(16) H VAL 77 + HB VAL 377 OK 70 97 - 73 - 1016=16, 1737/2.1=14, 3.0/263=11, 302/3.0=11...(22) H ALA 61 - HB VAL 377 OK 17 100 - 17 - 1737/2.1=3, 2763/2.1=2, 2772/3.0=2, 872/5.9=2...(6) H ALA 61 - HB VAL 77 OK 16 100 - 16 - 1737/2.1=3, 2763/2.1=2, 2772/3.0=2, 872/6.1=2 H ARG 123 - HB VAL 377 OK 12 96 - 12 - 1737/2.1=2, 2763/2.1=2, 609/4.4=2, 2772/3.0=1 H ARG 123 - HB VAL 77 OK 12 96 - 12 - 1737/2.1=2, 2763/2.1=2, 2772/3.0=1, 609/4.5=1 H GLY 94 - HB VAL 377 lone 4 89 - 4 - H GLY 94 - HB VAL 77 lone 3 89 - 4 - Peak 2775 from c13no.peaks (1.78, 2.19, 34.56 ppm; 3.66 A): 10 out of 26 assignments used, quality = 0.94: HG2 ARG 78 + HB VAL 377 OK 39 90 - 44 - 1.8/2792=6, 4.9/1024=6, 3.0/2776=5, 2789/5.9=4...(19) HG2 ARG 78 + HB VAL 77 OK 38 90 - 42 - 8.3=8, 4.9/1024=7, 1.8/2792=6, 3.0/2776=4...(13) QE MET 83 + HB VAL 377 OK 31 97 - 33 - 1638=16, 1647/4.4=3, 6.2/1069=3, 1644/3.0=2...(7) QE MET 83 + HB VAL 77 OK 30 97 - 31 - 1638=15, 1647/4.5=3, 6.2/1069=3, 1644/3.0=2...(8) HB2 ARG 108 + HB VAL 77 OK 26 81 - 33 - ~1733=5, 2.5/2776=4, ~1734=4, ~1729=3...(12) HB2 ARG 108 + HB VAL 377 OK 26 81 - 32 - ~1733=5, 2.5/2776=4, ~1734=4, ~1729=3...(12) QB LEU 84 + HB VAL 377 OK 15 60 - 25 - 5.9/1069=3, 2.3/3004=3, 3000=3, 3.3/2759=3...(10) QB LEU 84 + HB VAL 77 OK 14 60 - 24 - 5.9/1069=3, 2.3/3004=3, 3000=3, 3.3/2759=2...(9) HB2 LEU 86 + HB VAL 77 OK 11 83 - 13 - 3.2/1093=2, 344/2.1=1, ~1736=1, 344/2.1=1 HB2 LEU 86 + HB VAL 377 OK 11 83 - 13 - 3.2/1093=2, ~1736=1, 344/2.1=1, 344/2.1=1 HG LEU 86 - HB VAL 77 lone 6 81 - 7 - 5.0/1093=1 HG LEU 86 - HB VAL 377 lone 5 81 - 7 - 5.0/1093=1 QB ARG 48 - HB VAL 377 lone 5 100 - 5 - ~1739=2 QB ARG 48 - HB VAL 77 lone 5 100 - 5 - ~1739=2 HB3 ARG 74 - HB VAL 77 lone 4 95 - 4 - 2672/4.5=1, 1012/7.1=1 HB3 ARG 74 - HB VAL 377 lone 3 95 - 4 - 2672/4.4=1, 1012/7.1=1 HB3 GLU 53 - HB VAL 377 lone 3 99 - 3 - HB3 GLU 53 - HB VAL 77 lone 3 99 - 3 - HG LEU 87 - HB VAL 77 lone 2 73 - 3 - HB3 ARG 124 - HB VAL 77 lone 2 93 - 2 - HG LEU 87 - HB VAL 377 lone 2 73 - 3 - HB3 ARG 124 - HB VAL 377 lone 2 93 - 2 - HB3 GLU 41 - HB VAL 377 lone 1 97 - 1 - HB3 GLU 41 - HB VAL 77 lone 1 97 - 1 - HB2 LEU 45 - HB VAL 377 lone 1 60 - 1 - HB2 LEU 45 - HB VAL 77 lone 1 60 - 1 - Peak 2776 from c13no.peaks (1.52, 2.19, 34.56 ppm; 4.22 A): 4 out of 20 assignments used, quality = 0.96: HB3 ARG 78 + HB VAL 377 OK 60 100 - 60 - 4.0/1024=10, 3.0/2792=8, 1729/2.1=8, 1026/4.4=6...(21) HB3 ARG 78 + HB VAL 77 OK 56 100 - 57 - 7.3=19, 4.0/1024=12, 1729/2.1=8, 3.0/2792=8...(16) QG ARG 108 + HB VAL 77 OK 50 100 - 51 - ~1733=9, 1729/2.1=8, ~1734=7, 3629/2.1=5...(17) QG ARG 108 + HB VAL 377 OK 49 100 - 50 - ~1733=9, 1729/2.1=8, ~1734=7, 3629/2.1=5...(18) HG3 ARG 70 - HB VAL 77 OK 15 100 - 15 - 1729/2.1=2, 1019/3.9=2, 2596/5.9=1, ~1733=1 HG3 ARG 70 - HB VAL 377 OK 15 100 - 15 - 1729/2.1=2, 1019/4.0=2, ~1733=1, 2596/6.2=1 HB3 LEU 68 - HB VAL 377 OK 10 99 - 10 - 1729/2.1=1, 2491=1 HB3 LEU 68 - HB VAL 77 lone 10 99 - 10 - 1729/2.1=1, 2491=1 HB3 LYS 80 - HB VAL 377 poor 7 71 - 10 - 1035/7.1=1, 1026/4.4=1, 4.4/1051=1, 1729/2.1=1 HB3 LYS 80 - HB VAL 77 lone 6 71 - 8 - 4.4/1051=1, 1729/2.1=1 QB ALA 117 - HB VAL 377 lone 5 100 - 5 - QB ALA 117 - HB VAL 77 lone 5 100 - 5 - HB2 LEU 96 - HB VAL 77 lone 4 81 - 5 - HB2 LEU 96 - HB VAL 377 lone 4 81 - 5 - QB ALA 63 - HB VAL 377 lone 2 68 - 3 - QB ALA 63 - HB VAL 77 lone 2 68 - 3 - HB2 ARG 44 - HB VAL 377 lone 1 81 - 1 - HB2 ARG 44 - HB VAL 77 lone 1 81 - 1 - ?HB3 LEU 73 - HB VAL 377 lone 1 59 - 1 - ?HB3 LEU 73 - HB VAL 77 lone 1 59 - 1 - Peak 2777 from c13no.peaks (2.35, 0.88, 20.20 ppm; 3.64 A): 0 out of 12 assignments used, low quality = 0.20: HG2 GLN 101 - QG2 VAL 377 OK 11 78 - 14 - 2779/2.1=2, 1015/4.0=1, 3504=1 HG2 GLN 101 - QG2 VAL 77 OK 10 78 - 13 - 2779/2.1=2, 1015/4.0=1, 3504=1 HG3 GLU 60 - QG2 VAL 377 lone 7 100 - 6 - 1015/4.0=1, 5.2/1737=1 HG2 GLU 67 - QG2 VAL 377 lone 6 78 - 8 - 1032/7.0=1, 1015/4.0=1 HB VAL 88 - QG2 VAL 377 poor 6 60 - 10 - ~3136=1 HB VAL 88 - QG2 VAL 77 lone 6 60 - 10 - ~3136=1 HG3 GLU 60 - QG2 VAL 77 lone 6 100 - 6 - 1015/4.0=1 HG2 GLU 67 - QG2 VAL 77 lone 5 78 - 7 - 1032/7.2=1, 1015/4.0=1 HB2 LEU 87 - QG2 VAL 77 lone 4 71 - 6 - QG GLU 99 - QG2 VAL 377 lone 4 93 - 5 - HB2 LEU 87 - QG2 VAL 377 lone 4 71 - 6 - QG GLU 99 - QG2 VAL 77 lone 4 93 - 4 - Peak 2778 from c13no.peaks (2.21, 0.90, 21.81 ppm; 2.75 A): 2 out of 28 assignments used, quality = 0.87: HB VAL 77 + QG1 VAL 77 OK 81 81 - 100 - 2.1=100 HB VAL 77 + QG1 VAL 377 OK 33 81 - 41 - 1732/2.1=7, 268=6, 3.0/672=4, 1016/4.0=4...(18) HB2 MET 83 - QG1 VAL 377 lone 7 99 - 7 - 1732/2.1=1, 3.0/2975=1 HB2 MET 83 - QG1 VAL 77 lone 6 99 - 7 - 1732/2.1=1, 3.0/2975=1 HB VAL 77 - QG1 VAL 388 lone 5 80 - 6 - HG3 GLU 113 - QG1 VAL 388 lone 5 95 - 5 - HB VAL 77 - QG1 VAL 88 lone 5 80 - 6 - HG3 GLU 113 - QG1 VAL 88 lone 5 95 - 5 - HB2 MET 83 - QG1 VAL 388 lone 3 98 - 4 - HB2 MET 83 - QG1 VAL 88 lone 3 98 - 3 - HG3 PRO 58 - QG1 VAL 377 lone 3 89 - 3 - HG3 PRO 58 - QG1 VAL 77 lone 3 89 - 3 - HG3 PRO 58 - QG1 VAL 388 lone 3 88 - 3 - HG3 PRO 58 - QG1 VAL 88 lone 2 88 - 3 - HG3 GLU 113 - QG1 VAL 377 lone 2 96 - 2 - HG3 GLU 113 - QG1 VAL 77 lone 2 96 - 2 - HG2 PRO 98 - QG1 VAL 377 lone 2 71 - 2 - HG2 PRO 98 - QG1 VAL 77 lone 2 71 - 2 - HG2 PRO 98 - QG1 VAL 388 lone 1 70 - 2 - HG2 PRO 98 - QG1 VAL 88 lone 1 70 - 2 - HG3 GLU 81 - QG1 VAL 388 lone 1 98 - 1 - HG3 GLU 41 - QG1 VAL 388 lone 1 86 - 1 - HG3 GLU 81 - QG1 VAL 88 lone 1 98 - 1 - HG3 GLU 41 - QG1 VAL 88 lone 1 86 - 1 - HG3 GLU 81 - QG1 VAL 377 lone 1 99 - 1 - HG3 GLU 81 - QG1 VAL 77 lone 1 99 - 1 - HG3 GLU 41 - QG1 VAL 377 lone 1 87 - 1 - HG3 GLU 41 - QG1 VAL 77 lone 1 87 - 1 - Peak 2779 from c13no.peaks (2.37, 0.90, 21.81 ppm; 3.10 A): 4 out of 32 assignments used, quality = 0.59: HG2 GLU 76 + QG1 VAL 77 OK 29 85 - 35 - 6.8=9, 2754/2.1=5, 1015/4.0=4, 5.0/2770=4...(11) HG2 GLU 76 + QG1 VAL 377 OK 28 85 - 33 - 2754/2.1=5, 2754=4, 5.0/2770=4, 1.8/2753=3...(16) HG2 GLN 101 + QG1 VAL 377 OK 10 99 - 11 - 2777/2.1=3 HG2 GLN 101 + QG1 VAL 77 OK 10 99 - 10 - 2777/2.1=3 HG2 GLU 85 - QG1 VAL 388 poor 8 77 - 10 - 3.7/3032=2, 1.8/3030=2, 2.5/3033=1, 5.1/1098=1...(6) HG2 GLU 85 - QG1 VAL 88 lone 7 77 - 10 - 3.7/3032=2, 1.8/3030=2, 2.5/3033=1 HG2 GLU 114 - QG1 VAL 388 lone 7 77 - 8 - 1.8/3876=1, 2.5/3880=1, 3879=1 HG2 GLU 67 - QG1 VAL 388 lone 6 99 - 6 - 8.1/2767=1, 7.0/3147=1 HG2 GLU 67 - QG1 VAL 88 lone 6 99 - 6 - 8.1/2767=1, 7.0/3147=1 HG2 GLU 114 - QG1 VAL 88 lone 6 77 - 8 - 1.8/3876=1, 2.5/3880=1, 3879=1 HG2 GLU 67 - QG1 VAL 377 lone 6 99 - 6 - 2777/2.1=2 HG2 GLU 67 - QG1 VAL 77 lone 5 99 - 5 - 2777/2.1=1 HG2 GLN 101 - QG1 VAL 388 lone 5 99 - 5 - HG2 GLN 101 - QG1 VAL 88 lone 5 99 - 5 - HG2 GLU 114 - QG1 VAL 377 lone 5 78 - 6 - HG3 GLU 60 - QG1 VAL 377 lone 4 93 - 5 - 2777/2.1=2 HG2 GLU 114 - QG1 VAL 77 lone 4 78 - 6 - HG3 GLU 60 - QG1 VAL 77 lone 4 93 - 4 - 2777/2.1=2 HG2 GLU 85 - QG1 VAL 77 lone 4 78 - 5 - HG2 GLU 85 - QG1 VAL 377 lone 4 78 - 5 - HB2 PRO 58 - QG1 VAL 388 lone 3 70 - 5 - HB2 PRO 58 - QG1 VAL 88 lone 3 70 - 5 - HB2 PRO 58 - QG1 VAL 377 lone 3 71 - 4 - HB2 PRO 58 - QG1 VAL 77 lone 3 71 - 4 - HG2 GLU 76 - QG1 VAL 388 lone 2 84 - 3 - HG2 GLU 76 - QG1 VAL 88 lone 2 84 - 3 - QG GLU 99 - QG1 VAL 377 lone 2 57 - 3 - 2777/2.1=1 QG GLU 99 - QG1 VAL 388 lone 2 57 - 3 - QG GLU 99 - QG1 VAL 77 lone 2 57 - 3 - 2777/2.1=1 QG GLU 99 - QG1 VAL 88 lone 2 57 - 3 - HG3 GLU 60 - QG1 VAL 388 lone 1 93 - 1 - HG3 GLU 60 - QG1 VAL 88 lone 1 93 - 1 - Peak 2780 from c13no.peaks (2.60, 1.70, 32.61 ppm; 5.16 A): 2 out of 10 assignments used, quality = 0.72: HG2 MET 83 + HB2 ARG 378 OK 48 97 - 50 - 2823/1.8=12, 1022/4.0=10, ~1645=9, ~2953=8...(15) HG2 MET 83 + HB2 ARG 78 OK 46 97 - 48 - 2823/1.8=11, 1022/4.0=9, ~1645=9, ~2953=8...(14) HD3 ARG 44 - HB2 ARG 378 lone 9 100 - 9 - 2823/1.8=3, 1022/4.0=1, ~1805=1 HD3 ARG 44 - HB2 ARG 78 lone 9 100 - 9 - 2823/1.8=3, 1022/4.0=1 HB3 PHE 50 - HB2 ARG 378 lone 7 98 - 8 - 1022/4.0=2, 2823/1.8=2 HB3 PHE 50 - HB2 ARG 78 lone 7 98 - 7 - 1022/4.0=2, 2823/1.8=2 HB2 CYS 69 - HB2 ARG 378 lone 6 100 - 6 - 2823/1.8=2, 1022/4.0=1 HB2 PRO 97 - HB2 ARG 378 lone 6 76 - 7 - 1022/4.0=2, ~2790=2, 2823/1.8=2 HB2 CYS 69 - HB2 ARG 78 lone 6 100 - 6 - 2823/1.8=2, 1022/4.0=1 HB2 PRO 97 - HB2 ARG 78 lone 6 76 - 7 - 2823/1.8=2, 1022/4.0=2, ~2790=2 Peak 2781 from c13no.peaks (2.76, 1.53, 32.61 ppm; 5.33 A): 2 out of 12 assignments used, quality = 1.00: HD3 ARG 78 + HB3 ARG 78 OK 97 97 - 100 - 3.5=100 HD3 ARG 78 + HB3 ARG 378 OK 94 97 - 96 - 2798/1.8=16, 2799/2.9=14, 3.5/2782=14, 2794/3.6=13...(33) QB TYR 52 - HB3 ARG 378 OK 19 78 - 24 - 2793/2.9=4, 279/1.8=3, 274/3.0=3, ~42=3...(9) QB TYR 52 - HB3 ARG 78 OK 18 78 - 23 - 2793/3.0=3, 279/1.8=3, 274/3.0=3, ~42=3...(9) HB3 TRP 72 - HB3 ARG 378 OK 14 100 - 14 - 1021/4.0=2, 279/1.8=2, 1030/4.7=2, 2793/2.9=2...(6) HB3 TRP 72 - HB3 ARG 78 OK 13 100 - 13 - 1021/4.0=2, 279/1.8=2, 1030/4.6=2, 274/3.0=1...(6) HA ARG 44 - HB3 ARG 78 poor 9 60 - 14 - ~2834=3, 5.4/2823=2 HA ARG 44 - HB3 ARG 378 poor 8 60 - 14 - ~2834=3, 5.4/2823=2 QB PRO 40 - HB3 ARG 378 lone 3 68 - 4 - QB PRO 40 - HB3 ARG 78 lone 3 68 - 4 - HB2 ASP 37 - HB3 ARG 378 lone 1 57 - 3 - HB2 ASP 37 - HB3 ARG 78 lone 1 57 - 2 - Peak 2782 from c13no.peaks (1.71, 1.53, 32.61 ppm; 3.98 A): 2 out of 14 assignments used, quality = 1.00: HB2 ARG 78 + HB3 ARG 78 OK 100 100 - 100 - 1.8=100 HB2 ARG 78 + HB3 ARG 378 OK 89 100 - 89 - 2820=13, 2816/2.9=13, 2821/2.9=10, 271/3.0=10...(33) HB3 ARG 108 - HB3 ARG 378 OK 28 100 - 28 - 271/3.0=3, ~1286=3, 2816/2.9=3, 2798/3.6=2...(17) HB3 ARG 108 - HB3 ARG 78 OK 28 100 - 28 - 271/3.0=3, ~1286=3, 2816/3.0=3, 2798/3.5=2...(15) HB3 LEU 87 - HB3 ARG 378 lone 7 90 - 8 - 1.8/2783=1, ~3129=1, 2798/3.6=1 HB3 LEU 87 - HB3 ARG 78 lone 7 90 - 8 - 1.8/2783=1, ~3129=1, 2798/3.5=1 QG ARG 124 - HB3 ARG 378 lone 3 68 - 4 - QG ARG 124 - HB3 ARG 78 lone 3 68 - 4 - QB GLN 91 - HB3 ARG 378 lone 2 81 - 3 - QB GLN 91 - HB3 ARG 78 lone 2 81 - 2 - HG LEU 89 - HB3 ARG 378 lone 1 68 - 1 - HG LEU 89 - HB3 ARG 78 lone 1 68 - 1 - ?HB3 LEU 73 - HB3 ARG 378 lone 0 34 - 0 - ?HB3 LEU 73 - HB3 ARG 78 lone 0 34 - 0 - Peak 2783 from c13no.peaks (2.35, 1.53, 32.61 ppm; 5.50 A): 5 out of 12 assignments used, quality = 0.48: HG2 GLU 67 + HB3 ARG 378 OK 14 78 - 18 - 1032/4.7=8, 2777/6.5=2, 1032/2825=1, 1015/7.2=1 HG2 GLU 67 + HB3 ARG 78 OK 13 78 - 17 - 1032/4.6=7, 2777/6.4=2, 1015/7.2=1 HG2 GLN 101 + HB3 ARG 378 OK 12 78 - 15 - 1032/4.7=4, 2777/6.5=4, 1015/7.2=1, 4097/2.9=1...(6) HG2 GLN 101 + HB3 ARG 78 OK 12 78 - 15 - 1032/4.6=4, 2777/6.4=3, 1015/7.2=1, 4097/3.0=1...(6) HG3 GLU 60 + HB3 ARG 378 OK 10 100 - 10 - 1032/4.7=3, 2777/6.5=2, 1015/7.2=1, 4.8/2825=1 HG3 GLU 60 - HB3 ARG 78 lone 10 100 - 10 - 1032/4.6=3, 2777/6.4=2, 1015/7.2=1 HB2 LEU 87 - HB3 ARG 378 poor 7 71 - 10 - 2777/6.5=1, 3129/1.8=1, 1.8/2782=1 HB2 LEU 87 - HB3 ARG 78 poor 7 71 - 10 - 2777/6.4=2, 3129/1.8=1, 1.8/2782=1 QG GLU 99 - HB3 ARG 378 lone 6 93 - 6 - 1032/4.7=2, 2777/6.5=1 QG GLU 99 - HB3 ARG 78 lone 6 93 - 6 - 1032/4.6=2, 2777/6.4=1 HB VAL 88 - HB3 ARG 378 lone 4 60 - 7 - 2777/6.5=2, 3159/4.7=1 HB VAL 88 - HB3 ARG 78 lone 4 60 - 7 - 2777/6.4=2, 3159/4.6=1 Peak 2784 from c13no.peaks (3.06, 1.53, 32.61 ppm; 5.43 A): 2 out of 14 assignments used, quality = 1.00: HD2 ARG 78 + HB3 ARG 78 OK 100 100 - 100 - 3.5=100 HD2 ARG 78 + HB3 ARG 378 OK 97 100 - 97 - ~2798=14, 3.5/2782=14, 1.8/2781=14, 2807/1.8=14...(37) HE2 LYS 80 - HB3 ARG 378 OK 42 78 - 54 - 1.8/2872=7, 2.5/2878=6, 2893/7.6=6, 2871=5...(18) HE2 LYS 80 - HB3 ARG 78 OK 40 78 - 51 - 1.8/2872=6, 2893/7.7=6, 2.5/2878=5, 2871=5...(18) HD3 ARG 66 - HB3 ARG 78 OK 12 81 - 15 - 2839/4.6=1, 278/1.8=1, ~278=1 HD3 ARG 66 - HB3 ARG 378 OK 12 81 - 15 - 2839/4.7=1, 278/1.8=1, ~2819=1 HB2 CYS 49 - HB3 ARG 378 OK 11 78 - 14 - 1020/4.0=2, 4.1/2824=2, 1029/4.7=1, 278/1.8=1...(7) HB2 CYS 49 - HB3 ARG 78 OK 11 78 - 14 - 4.1/2824=2, 1020/4.0=2, 1029/4.6=1, 278/1.8=1...(6) HD2 ARG 66 - HB3 ARG 78 OK 10 57 - 17 - 2839/4.6=2, 278/1.8=1, 2819/3.0=1, 2794/3.5=1 HD2 ARG 66 - HB3 ARG 378 poor 10 57 - 17 - 2839/4.7=2, 2819/2.9=1, 278/1.8=1, 2794/3.6=1 HB3 PHE 92 - HB3 ARG 378 lone 9 99 - 9 - 273/3.0=1, 278/1.8=1 HB3 PHE 92 - HB3 ARG 78 lone 8 99 - 8 - 273/3.0=1 HB3 PHE 47 - HB3 ARG 378 lone 4 73 - 5 - HB3 PHE 47 - HB3 ARG 78 lone 4 73 - 5 - Peak 2785 from c13no.peaks (4.64, 1.53, 32.61 ppm; 5.24 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 78 + HB3 ARG 78 OK 99 99 - 100 - 3.0=100 HA ARG 78 + HB3 ARG 378 OK 95 99 - 96 - 2787/2.9=20, 275/1.8=19, 2789/2.9=16, 3.0/2782=15...(34) Peak 2786 from c13no.peaks (0.89, 1.48, 30.22 ppm; 4.26 A): 4 out of 24 assignments used, quality = 0.98: QG1 VAL 77 + HG3 ARG 78 OK 63 99 - 64 - 7.0=23, 2.1/2792=9, 4.0/2831=7, 5.7/1209=6...(17) QG2 VAL 77 + HG3 ARG 378 OK 63 97 - 65 - 2.1/2792=9, 5.7/2787=7, 4.0/2831=7, 1729/2.9=7...(24) QG2 VAL 77 + HG3 ARG 78 OK 62 97 - 64 - 7.0=23, 2.1/2792=9, 4.0/2831=7, 1729/3.0=7...(18) QG1 VAL 77 + HG3 ARG 378 OK 61 99 - 62 - 2.1/2792=9, 5.7/2787=7, 4.0/2831=7, 4.0/2832=6...(24) QD2 LEU 86 - HG3 ARG 378 OK 42 99 - 43 - ~2801=9, 3997/5.2=7, ~2809=6, ~3060=5...(14) QD2 LEU 86 - HG3 ARG 78 OK 41 99 - 41 - ~2801=9, 3997/5.3=6, ~2809=6, ~3060=5...(13) QD2 LEU 118 - HG3 ARG 378 OK 11 85 - 13 - 2.1/3927=1, 4.9/1311=1, 2.1/3928=1, 890=1...(6) QD2 LEU 118 - HG3 ARG 78 OK 11 85 - 13 - 2.1/3927=1, 2.1/3928=1, 890=1, 4.9/1311=1 HB3 LEU 96 - HG3 ARG 378 lone 7 73 - 9 - ~3343=1 HB3 LEU 96 - HG3 ARG 78 lone 7 73 - 9 - ~3343=1 QG1 VAL 88 - HG3 ARG 378 lone 6 97 - 6 - 2765/5.2=1 QG1 VAL 88 - HG3 ARG 78 lone 6 97 - 6 - 2765/5.3=1 QG2 ILE 100 - HG3 ARG 378 lone 4 100 - 4 - QG2 ILE 100 - HG3 ARG 78 lone 4 100 - 4 - QD1 ILE 100 - HG3 ARG 378 lone 3 90 - 4 - QD1 ILE 100 - HG3 ARG 78 lone 3 90 - 3 - QD2 LEU 122 - HG3 ARG 378 lone 3 63 - 4 - 5.0/2832=1 QQG VAL 104 - HG3 ARG 378 lone 2 73 - 3 - QD2 LEU 122 - HG3 ARG 78 lone 2 63 - 3 - QQG VAL 104 - HG3 ARG 78 lone 2 73 - 3 - ?HB3 LEU 73 - HG3 ARG 378 lone 2 100 - 2 - QD1 LEU 122 - HG3 ARG 378 lone 2 65 - 3 - 5.0/2832=1 ?HB3 LEU 73 - HG3 ARG 78 lone 2 100 - 2 - QD1 LEU 122 - HG3 ARG 78 lone 2 65 - 3 - Peak 2787 from c13no.peaks (4.64, 1.48, 30.22 ppm; 4.55 A): 2 out of 2 assignments used, quality = 1.00: HA ARG 78 + HG3 ARG 78 OK 99 99 - 100 - 4.2=100 HA ARG 78 + HG3 ARG 378 OK 93 99 - 95 - 1209=18, 2789/1.8=15, 2785/2.9=13, 3.0/2821=12...(41) Peak 2788 from c13no.peaks (4.72, 1.48, 30.22 ppm; 4.99 A): 2 out of 4 assignments used, quality = 0.62: HA HIS 51 + HG3 ARG 378 OK 39 99 - 39 - 2813/3.0=13, 2810/3.0=13, 2790/1.8=5, 6.9/2834=4...(9) HA HIS 51 + HG3 ARG 78 OK 37 99 - 38 - 2813/3.0=13, 2810/3.0=12, 2790/1.8=5, 6.9/2834=4...(9) HA PRO 40 - HG3 ARG 378 lone 2 71 - 3 - HA PRO 40 - HG3 ARG 78 lone 2 71 - 3 - Peak 2789 from c13no.peaks (4.65, 1.77, 30.22 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.98: HA ARG 78 + HG2 ARG 78 OK 89 89 - 100 - 4.2=100 HA ARG 78 + HG2 ARG 378 OK 83 89 - 94 - 2787/1.8=20, 3.0/2816=15, 2785/2.9=14, 3.6/2830=12...(38) HA ARG 78 - HB3 GLU 353 poor 8 63 - 12 - 4.2/2814=1, 274/6.3=1 HA ARG 78 - HB3 GLU 53 poor 7 63 - 12 - 274/6.1=1, 4.2/2814=1 Peak 2790 from c13no.peaks (4.74, 1.77, 30.22 ppm; 4.42 A): 4 out of 8 assignments used, quality = 0.71: HA HIS 51 + HG2 ARG 378 OK 31 83 - 38 - 2813/3.0=14, 2810/3.0=13, 2788/1.8=7, 3.0/2050=4...(8) HA HIS 51 + HG2 ARG 78 OK 30 83 - 36 - 2813/3.0=14, 2810/3.0=13, 2788/1.8=7, 3.0/2050=4 HA HIS 51 + HB3 GLU 53 OK 22 58 - 39 - ~2086=8, 151/7.3=7, 3.0/2050=5, ~2043=5...(12) HA HIS 51 + HB3 GLU 353 OK 22 58 - 38 - ~2086=8, ~2043=5, 3.0/2050=5, 151/6.7=4...(13) HA PRO 97 - HG2 ARG 378 lone 7 81 - 9 - 2810/3.0=3, 2813/3.0=2, ~1552=1 HA PRO 97 - HG2 ARG 78 lone 7 81 - 9 - 2810/3.0=3, 2813/3.0=2, ~1552=1 HA PRO 97 - HB3 GLU 353 lone 3 56 - 5 - 602/7.5=2 HA PRO 97 - HB3 GLU 53 lone 3 56 - 5 - 602/7.7=2 Peak 2791 from c13no.peaks (1.78, 1.48, 30.22 ppm; 3.37 A): 2 out of 26 assignments used, quality = 0.97: HG2 ARG 78 + HG3 ARG 78 OK 90 90 - 100 - 1.8=100 HG2 ARG 78 + HG3 ARG 378 OK 73 90 - 81 - 2814=13, 2816/2.9=9, 3.0/2821=7, 3.0/2799=7...(41) QE MET 83 - HG3 ARG 378 OK 35 97 - 36 - 1642/3.0=8, 1645/2.9=8, ~2780=2, 1650/7.6=2...(12) QE MET 83 - HG3 ARG 78 OK 33 97 - 34 - 1642/3.0=8, 1645/3.0=7, 1647/4.9=2, ~2780=2...(12) HG LEU 86 - HG3 ARG 378 OK 18 81 - 23 - ~2801=5, ~2809=4, ~3060=3, 2.1/2786=2...(10) HG LEU 86 - HG3 ARG 78 OK 18 81 - 22 - ~2801=5, ~2809=4, ~3060=3, 2.1/2786=2...(10) HB2 LEU 86 - HG3 ARG 378 OK 17 83 - 21 - ~2801=4, ~2809=3, ~3060=2, 3.1/2786=2...(8) HB2 LEU 86 - HG3 ARG 78 OK 17 83 - 21 - ~2801=4, ~2809=3, ~3060=2, 3.1/2786=2...(8) HB2 ARG 108 - HG3 ARG 378 OK 15 81 - 18 - ~2816=2, ~2782=1, ~2815=1, ~1286=1...(8) HB2 ARG 108 - HG3 ARG 78 OK 14 81 - 17 - ~2816=2, ~2782=1, ~2815=1, ~1286=1...(7) HB3 GLU 53 - HG3 ARG 378 OK 13 99 - 13 - 3.9/2834=3, 2814=2, 4.7/2834=1 HB3 GLU 53 - HG3 ARG 78 OK 12 99 - 12 - 3.9/2834=3, 2814=1 QB LEU 84 - HG3 ARG 378 poor 6 60 - 11 - 3.3/2831=1 QB ARG 48 - HG3 ARG 378 lone 6 100 - 6 - QB LEU 84 - HG3 ARG 78 poor 6 60 - 10 - 3.3/2831=1 QB ARG 48 - HG3 ARG 78 lone 6 100 - 6 - HG LEU 87 - HG3 ARG 378 lone 3 73 - 4 - HG LEU 87 - HG3 ARG 78 lone 3 73 - 4 - HB3 ARG 74 - HG3 ARG 378 lone 3 95 - 3 - HB3 ARG 74 - HG3 ARG 78 lone 2 95 - 2 - HB3 ARG 124 - HG3 ARG 378 lone 2 93 - 2 - HB3 GLU 41 - HG3 ARG 378 lone 2 97 - 2 - HB3 ARG 124 - HG3 ARG 78 lone 2 93 - 2 - HB3 GLU 41 - HG3 ARG 78 lone 2 97 - 2 - HB2 LEU 45 - HG3 ARG 378 lone 2 60 - 3 - HB2 LEU 45 - HG3 ARG 78 lone 1 60 - 2 - Peak 2792 from c13no.peaks (2.19, 1.48, 30.22 ppm; 5.30 A): 2 out of 10 assignments used, quality = 0.93: HB VAL 77 + HG3 ARG 378 OK 74 100 - 74 - 1024/5.0=12, 6.1/2787=11, 4.5/2831=10, 3.9/2832=9...(21) HB VAL 77 + HG3 ARG 78 OK 72 100 - 72 - 8.3=26, 1024/4.9=14, 6.1/1209=9, 3.9/2832=8...(15) HB2 LEU 68 - HG3 ARG 378 poor 10 73 - 13 - 2521/5.2=1, 2493/2.9=1, ~2508=1, ~2820=1 HB2 LEU 68 - HG3 ARG 78 poor 9 73 - 12 - 2521/5.3=1, 2493/3.0=1, ~2508=1 HG3 PRO 58 - HG3 ARG 378 lone 8 98 - 8 - 1024/5.0=2, 986/4.1=1 HG3 PRO 58 - HG3 ARG 78 lone 7 98 - 7 - 1024/4.9=2, 986/4.2=1 HG2 PRO 98 - HG3 ARG 378 lone 5 100 - 5 - ~1552=2 HG3 GLU 41 - HG3 ARG 378 lone 5 99 - 5 - HG2 PRO 98 - HG3 ARG 78 lone 5 100 - 5 - ~1552=2 HG3 GLU 41 - HG3 ARG 78 lone 4 99 - 4 - Peak 2793 from c13no.peaks (2.76, 1.48, 30.22 ppm; 4.59 A): 2 out of 12 assignments used, quality = 1.00: HD3 ARG 78 + HG3 ARG 78 OK 97 97 - 100 - 3.0=100 HD3 ARG 78 + HG3 ARG 378 OK 91 97 - 93 - 2799=16, 2794/3.0=13, 3.0/2814=12, 2798/2.9=12...(39) QB TYR 52 - HG3 ARG 378 OK 25 78 - 32 - 5.3/2788=9, 4.0/2834=6, 2818/1.8=2, 279/2.9=2...(13) QB TYR 52 - HG3 ARG 78 OK 24 78 - 30 - 5.3/2788=9, 4.0/2834=6, 2818/1.8=2, 279/3.0=2...(12) HB3 TRP 72 - HG3 ARG 378 OK 11 100 - 10 - 2781/2.9=1, 2818/1.8=1, 1021/5.0=1, 279/2.9=1 HB3 TRP 72 - HG3 ARG 78 lone 10 100 - 9 - 2781/3.0=1, 1021/4.9=1, 2818/1.8=1, 279/3.0=1 HA ARG 44 - HG3 ARG 378 poor 7 60 - 11 - 2.9/2834=4 HA ARG 44 - HG3 ARG 78 poor 7 60 - 11 - 2.9/2834=4 QB PRO 40 - HG3 ARG 378 lone 5 68 - 8 - ~2812=2, ~1550=2 QB PRO 40 - HG3 ARG 78 lone 5 68 - 8 - ~2812=2, ~1550=2 HB2 ASP 37 - HG3 ARG 378 lone 1 57 - 2 - HB2 ASP 37 - HG3 ARG 78 lone 1 57 - 2 - Peak 2794 from c13no.peaks (3.07, 2.77, 43.48 ppm; 3.41 A): 2 out of 10 assignments used, quality = 1.00: HD2 ARG 78 + HD3 ARG 78 OK 100 100 - 100 - 1.8=100 HD2 ARG 78 + HD3 ARG 378 OK 68 100 - 68 - 2796=13, 3.0/2799=7, 3.5/2798=6, ~2796=6...(27) HE2 LYS 80 - HD3 ARG 378 OK 14 95 - 15 - 2871/3.6=2, 2819/3.0=2, 4.8/2799=1, 278/3.6=1...(8) HE2 LYS 80 - HD3 ARG 78 OK 13 95 - 14 - 2871/3.5=2, 2819/3.0=2, 278/3.5=1, 4.8/2799=1...(7) HD2 ARG 66 - HD3 ARG 378 lone 6 81 - 7 - HD2 ARG 66 - HD3 ARG 78 lone 6 81 - 7 - HB2 CYS 49 - HD3 ARG 378 lone 5 95 - 5 - HB2 CYS 49 - HD3 ARG 78 lone 5 95 - 5 - HB3 PHE 92 - HD3 ARG 378 lone 3 89 - 3 - HB3 PHE 92 - HD3 ARG 78 lone 2 89 - 3 - Peak 2796 from c13no.peaks (2.78, 3.06, 43.48 ppm; 3.45 A): 2 out of 30 assignments used, quality = 1.00: HD3 ARG 78 + HD2 ARG 78 OK 99 99 - 100 - 1.8=100 HD3 ARG 78 + HD2 ARG 378 OK 69 99 - 70 - 2794=15, 2799/3.0=7, ~2794=7, 2798/3.6=6...(27) QB TYR 52 - HD2 ARG 378 OK 14 100 - 14 - 5.3/2813=5, 2793/3.0=1, ~242=1 QB TYR 52 - HD2 ARG 78 OK 13 100 - 13 - 5.3/2813=5, 2793/3.0=1, ~242=1 HD3 ARG 78 - HD2 ARG 366 lone 5 65 - 7 - 2794=1 HB3 TRP 72 - HD2 ARG 378 lone 5 89 - 5 - HD3 ARG 78 - HD2 ARG 66 lone 5 65 - 7 - 2794=1 HD3 ARG 78 - HD3 ARG 366 lone 5 68 - 7 - HB3 TRP 72 - HD2 ARG 78 lone 4 89 - 5 - HD3 ARG 78 - HD3 ARG 66 lone 4 68 - 7 - QB TYR 52 - HD3 ARG 366 lone 4 70 - 6 - QB TYR 52 - HD3 ARG 66 lone 4 70 - 6 - QB TYR 52 - HD2 ARG 366 lone 4 67 - 6 - QB TYR 52 - HD2 ARG 66 lone 4 67 - 5 - HB2 ASP 37 - HD2 ARG 378 lone 1 96 - 1 - HB2 ASP 37 - HD2 ARG 78 lone 1 96 - 1 - HB2 ASP 120 - HD2 ARG 378 lone 1 73 - 1 - HB2 ASP 120 - HD2 ARG 78 lone 1 73 - 1 - HB3 TRP 72 - HD3 ARG 366 lone 1 57 - 1 - HB3 TRP 72 - HD3 ARG 66 lone 1 57 - 1 - HB3 TRP 72 - HD2 ARG 366 lone 1 54 - 1 - HB3 TRP 72 - HD2 ARG 66 lone 1 54 - 1 - HB2 ASP 120 - HD3 ARG 366 lone 1 45 - 1 - HB2 ASP 120 - HD3 ARG 66 lone 0 45 - 1 - HB2 ASP 37 - HD3 ARG 66 lone 0 63 - 1 - HB2 ASP 37 - HD3 ARG 366 lone 0 63 - 1 - HB2 ASP 120 - HD2 ARG 366 lone 0 43 - 1 - HB2 ASP 120 - HD2 ARG 66 lone 0 43 - 1 - HB2 ASP 37 - HD2 ARG 66 lone 0 61 - 0 - HB2 ASP 37 - HD2 ARG 366 lone 0 61 - 0 - Peak 2797 from c13no.peaks (1.78, 2.77, 43.48 ppm; 3.82 A): 2 out of 26 assignments used, quality = 0.98: HG2 ARG 78 + HD3 ARG 78 OK 90 90 - 100 - 3.0=100 HG2 ARG 78 + HD3 ARG 378 OK 76 90 - 85 - 1.8/2799=12, 3.0/2794=10, 2816/3.6=9, 3.0/2798=9...(35) QE MET 83 - HD3 ARG 378 OK 35 97 - 37 - 1642/1.8=14, 1645/3.6=8, 2791/3.0=3, 5.3/2812=3...(9) QE MET 83 - HD3 ARG 78 OK 34 97 - 35 - 1642/1.8=13, 1645/3.5=8, 2791/3.0=3, 5.3/2812=2...(9) HG LEU 86 - HD3 ARG 378 OK 27 81 - 34 - 2.1/2801=13, ~2809=7, ~3060=6, 2.1/2802=3...(9) HG LEU 86 - HD3 ARG 78 OK 27 81 - 33 - 2.1/2801=13, ~2809=7, ~3060=6, 2.1/2802=3...(9) HB2 LEU 86 - HD3 ARG 378 OK 26 83 - 32 - 3.1/2801=11, ~2809=5, ~3060=4, 3.1/2802=2...(8) HB2 LEU 86 - HD3 ARG 78 OK 26 83 - 32 - 3.1/2801=11, ~2809=5, ~3060=4, 3.1/2802=2...(8) HB2 ARG 108 - HD3 ARG 378 OK 17 81 - 21 - 1.8/2798=3, 2.5/2800=2, 4.8/2812=2, ~2807=2...(9) HB2 ARG 108 - HD3 ARG 78 OK 16 81 - 20 - 1.8/2798=3, 2.5/2800=2, 4.8/2812=2, ~2807=2...(9) HB3 GLU 53 - HD3 ARG 378 OK 13 99 - 13 - 2814/3.0=1, 3.0/3899=1, 3.9/800=1, 2819/1.8=1 QB ARG 48 - HD3 ARG 378 OK 12 100 - 12 - 6.3/1976=2, 3.2/745=2, 3.9/2837=1 QB ARG 48 - HD3 ARG 78 OK 12 100 - 12 - 6.3/1976=2, 3.2/745=2, 3.9/2837=1 HB3 GLU 53 - HD3 ARG 78 OK 12 99 - 12 - 3.0/3899=1, 3.9/800=1, 2814/3.0=1 QB LEU 84 - HD3 ARG 378 poor 9 60 - 16 - 7.7/2801=3, 5.4/2812=3, 3.3/2837=1, ~2835=1 QB LEU 84 - HD3 ARG 78 poor 9 60 - 15 - 7.7/2801=3, 5.4/2812=2, 3.3/2837=1, ~2835=1 HG LEU 87 - HD3 ARG 378 lone 5 73 - 7 - 7.6/2801=3, 3.0/2798=1 HG LEU 87 - HD3 ARG 78 lone 5 73 - 7 - 7.6/2801=3, 3.0/2798=1 HB3 ARG 74 - HD3 ARG 378 lone 5 95 - 5 - 4.0/993=1 HB3 ARG 74 - HD3 ARG 78 lone 5 95 - 5 - 4.0/993=1 HB3 GLU 41 - HD3 ARG 378 lone 3 97 - 3 - HB3 GLU 41 - HD3 ARG 78 lone 3 97 - 3 - HB3 ARG 124 - HD3 ARG 378 lone 2 93 - 2 - HB3 ARG 124 - HD3 ARG 78 lone 2 93 - 2 - HB2 LEU 45 - HD3 ARG 378 lone 1 60 - 2 - HB2 LEU 45 - HD3 ARG 78 lone 1 60 - 2 - Peak 2798 from c13no.peaks (1.71, 2.77, 43.48 ppm; 3.91 A): 2 out of 14 assignments used, quality = 1.00: HB2 ARG 78 + HD3 ARG 78 OK 100 100 - 100 - 3.5=100 HB2 ARG 78 + HD3 ARG 378 OK 84 100 - 84 - 2816/3.0=13, 2807/1.8=11, 1.8/2800=10, 2821/3.0=10...(31) HB3 ARG 108 - HD3 ARG 378 OK 22 100 - 22 - 2782/3.6=3, 2816/3.0=3, 2.5/2800=2, 2807/1.8=2...(9) HB3 ARG 108 - HD3 ARG 78 OK 22 100 - 22 - 2782/3.5=3, 2816/3.0=2, 2.5/2800=2, 2807/1.8=2...(9) HB3 LEU 87 - HD3 ARG 378 OK 10 90 - 11 - 6.5/2801=5, 2807/1.8=1, 6.5/2802=1 HB3 LEU 87 - HD3 ARG 78 poor 10 90 - 11 - 6.5/2801=5, 2807/1.8=1, 6.5/2802=1 QB GLN 91 - HD3 ARG 378 lone 1 81 - 2 - QB GLN 91 - HD3 ARG 78 lone 1 81 - 2 - QG ARG 124 - HD3 ARG 378 lone 1 68 - 2 - QG ARG 124 - HD3 ARG 78 lone 1 68 - 2 - HG LEU 89 - HD3 ARG 378 lone 1 68 - 1 - HG LEU 89 - HD3 ARG 78 lone 1 68 - 1 - ?HB3 LEU 73 - HD3 ARG 378 lone 0 34 - 0 - ?HB3 LEU 73 - HD3 ARG 78 lone 0 34 - 0 - Peak 2799 from c13no.peaks (1.48, 2.77, 43.48 ppm; 3.92 A): 2 out of 10 assignments used, quality = 1.00: HG3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 - 3.0=100 HG3 ARG 78 + HD3 ARG 378 OK 86 100 - 86 - 3.0/2794=10, 2814/3.0=10, 2793=10, 3.0/2798=10...(37) HB3 LYS 80 - HD3 ARG 378 OK 28 85 - 33 - 2814/3.0=3, 2805/1.8=3, 6.9/1030=3, 2821/3.6=3...(19) HB3 LYS 80 - HD3 ARG 78 OK 22 85 - 26 - 6.9/2838=3, 2805/1.8=3, 2814/3.0=3, 2821/3.5=2...(12) HB3 LEU 118 - HD3 ARG 378 OK 12 95 - 13 - 4.6/1307=3, 2805/1.8=1 HB3 LEU 118 - HD3 ARG 78 OK 12 95 - 12 - 4.6/1307=2, 2805/1.8=1 HB2 ARG 44 - HD3 ARG 378 lone 3 76 - 4 - HB2 ARG 44 - HD3 ARG 78 lone 3 76 - 4 - ?HB3 LEU 73 - HD3 ARG 378 lone 1 66 - 1 - ?HB3 LEU 73 - HD3 ARG 78 lone 1 66 - 1 - Peak 2800 from c13no.peaks (1.53, 2.77, 43.48 ppm; 3.98 A): 2 out of 16 assignments used, quality = 1.00: HB3 ARG 78 + HD3 ARG 78 OK 100 100 - 100 - 3.5=100 HB3 ARG 78 + HD3 ARG 378 OK 84 100 - 85 - 1.8/2798=13, 3.0/2799=10, 3.5/2794=9, 2806/1.8=9...(32) QG ARG 108 - HD3 ARG 378 OK 25 100 - 25 - 1286/3.6=3, 2.5/2798=3, 2815/3.0=3, 4.4/2812=2...(11) QG ARG 108 - HD3 ARG 78 OK 24 100 - 24 - 1286/3.5=3, 2.5/2798=3, 2815/3.0=2, 4.4/2812=2...(11) HB2 LEU 96 - HD3 ARG 378 OK 13 96 - 13 - 3.0/3343=2, 3.2/1749=1, 4.8/3382=1, 6.0/2810=1 HB2 LEU 96 - HD3 ARG 78 OK 13 96 - 13 - 3.0/3343=2, 3.2/1749=1, 4.8/3382=1, 6.0/2810=1 QB ALA 117 - HD3 ARG 378 OK 11 97 - 11 - 2.9/1289=2, 5.9/1307=2 QB ALA 117 - HD3 ARG 78 OK 10 97 - 11 - 2.9/1289=2, 5.9/1307=2 HB3 LEU 68 - HD3 ARG 378 lone 8 89 - 9 - HB3 LEU 68 - HD3 ARG 78 lone 8 89 - 9 - HG3 ARG 70 - HD3 ARG 378 lone 6 100 - 6 - HG3 ARG 70 - HD3 ARG 78 lone 6 100 - 6 - QB ALA 63 - HD3 ARG 378 lone 4 89 - 4 - QB ALA 63 - HD3 ARG 78 lone 4 89 - 4 - ?HB3 LEU 73 - HD3 ARG 378 lone 0 58 - 1 - ?HB3 LEU 73 - HD3 ARG 78 lone 0 58 - 1 - Peak 2801 from c13no.peaks (0.68, 2.77, 43.48 ppm; 4.41 A): 2 out of 4 assignments used, quality = 0.59: QD1 LEU 86 + HD3 ARG 378 OK 36 98 - 37 - 2809/1.8=13, 3059=7, 2.1/2802=4, 2.1/2797=2...(12) QD1 LEU 86 + HD3 ARG 78 OK 36 98 - 36 - 2809/1.8=13, 3059=7, 2.1/2802=4, 2.1/2797=2...(12) ?HB3 LEU 73 - HD3 ARG 378 lone 2 91 - 2 - ?HB3 LEU 73 - HD3 ARG 78 lone 2 91 - 2 - Peak 2802 from c13no.peaks (0.89, 2.77, 43.48 ppm; 4.80 A): 6 out of 24 assignments used, quality = 1.00: QG2 VAL 77 + HD3 ARG 378 OK 65 97 - 67 - 4.0/1021=11, ~2792=7, 1729/3.6=7, 6.4/2798=6...(22) QG2 VAL 77 + HD3 ARG 78 OK 62 97 - 64 - 7.9=23, 4.0/1021=10, ~2792=7, 1729/3.5=7...(17) QG1 VAL 77 + HD3 ARG 378 OK 62 99 - 62 - 4.0/1021=11, ~2792=7, 6.4/2798=6, 5.7/274=6...(21) QG1 VAL 77 + HD3 ARG 78 OK 60 99 - 60 - 7.9=23, 4.0/1021=10, ~2792=7, 2786/3.0=6...(14) QD2 LEU 86 + HD3 ARG 378 OK 54 99 - 54 - 2.1/2801=20, ~2809=11, ~3060=9, 3997/6.3=6...(14) QD2 LEU 86 + HD3 ARG 78 OK 53 99 - 53 - 2.1/2801=20, ~2809=10, ~3060=8, 3997/6.4=6...(14) QD2 LEU 118 - HD3 ARG 378 OK 15 85 - 17 - 4.9/1307=4, 3.1/2799=2, 890/3.0=1, 6.8/1289=1 HB3 LEU 96 - HD3 ARG 378 OK 14 73 - 19 - 3.0/3343=3, 3.2/1749=2, 1.8/2800=2, 4.8/3382=2 QD2 LEU 118 - HD3 ARG 78 OK 14 85 - 16 - 4.9/1307=3, 3.1/2799=2, 890/3.0=1 HB3 LEU 96 - HD3 ARG 78 OK 14 73 - 19 - 3.0/3343=3, 3.2/1749=2, 1.8/2800=2, 4.8/3382=2 QG1 VAL 88 - HD3 ARG 378 OK 12 97 - 13 - 8.0/2801=5, 2765/6.3=1 QG1 VAL 88 - HD3 ARG 78 OK 12 97 - 12 - 8.0/2801=5, 2765/6.4=1 QG2 ILE 100 - HD3 ARG 378 lone 6 100 - 6 - QG2 ILE 100 - HD3 ARG 78 lone 6 100 - 6 - QD1 ILE 100 - HD3 ARG 378 lone 6 90 - 6 - QD1 ILE 100 - HD3 ARG 78 lone 6 90 - 6 - QD2 LEU 122 - HD3 ARG 378 lone 3 63 - 5 - 7.0/1316=1 QD2 LEU 122 - HD3 ARG 78 lone 3 63 - 5 - 7.0/1316=1 QQG VAL 104 - HD3 ARG 378 lone 3 73 - 4 - QQG VAL 104 - HD3 ARG 78 lone 3 73 - 4 - QD1 LEU 122 - HD3 ARG 378 lone 3 65 - 4 - 7.0/1316=1 QD1 LEU 122 - HD3 ARG 78 lone 3 65 - 4 - 7.0/1316=1 ?HB3 LEU 73 - HD3 ARG 378 lone 3 100 - 3 - ?HB3 LEU 73 - HD3 ARG 78 lone 3 100 - 3 - Peak 2803 from c13no.peaks (2.14, 3.06, 43.48 ppm; 4.99 A): 6 out of 66 assignments used, quality = 0.90: HG3 MET 83 + HD2 ARG 378 OK 41 99 - 42 - 3.3/1642=15, 2953/3.6=8, 4.9/1067=6, 2080/3.0=3...(13) HG3 MET 83 + HD2 ARG 78 OK 40 99 - 41 - 3.3/1642=14, 2953/3.5=7, 4.9/1067=6, 2080/3.0=3...(12) QB GLU 67 + HD3 ARG 66 OK 29 48 - 60 - 7.8=26, ~952=7, ~953=6, ~2437=6...(13) QB GLU 67 + HD2 ARG 66 OK 27 46 - 59 - 7.8=26, ~952=7, ~953=6, 6.1/940=6...(13) QB GLU 67 + HD3 ARG 366 OK 26 48 - 53 - 5.3/2428=6, ~952=5, ~949=5, ~2456=5...(18) QB GLU 67 + HD2 ARG 366 OK 24 46 - 52 - 6.1/940=7, ~952=5, 5.3/188=5, ~2434=5...(18) HB3 GLN 64 - HD2 ARG 366 OK 17 68 - 26 - 4.6/2435=5, 8.2/940=4, ~2421=4, ~2418=3...(10) HB3 GLN 64 - HD3 ARG 366 OK 16 70 - 23 - 4.6/2433=5, ~2422=4, ~2418=3, 3.0/2421=2...(9) HB3 GLN 64 - HD2 ARG 66 OK 15 68 - 23 - 4.6/2435=4, 8.2/940=3, ~2418=3, ~2421=2...(9) QB GLU 85 - HD2 ARG 378 OK 15 81 - 19 - 6.0/2809=7, 3.4/2836=3, 8.5/1067=2, 5.8/2835=2...(6) QB GLU 85 - HD2 ARG 78 OK 15 81 - 18 - 6.0/2809=7, 3.4/2836=3, 8.5/1067=2, 5.8/2835=2...(6) HB3 GLN 64 - HD3 ARG 66 OK 14 70 - 20 - 4.6/2433=5, ~2418=3, ~2422=2, 2348/8.9=2...(8) HB2 LEU 68 - HD3 ARG 366 OK 13 53 - 24 - ~2504=4, 3.1/2496=4, 3.1/2508=3, ~1528=3...(8) QG GLU 53 - HD2 ARG 378 OK 12 98 - 13 - ~3899=2, 2.5/2819=2, 6.0/2796=1, ~2814=1...(6) HB2 LEU 68 - HD2 ARG 366 OK 12 51 - 23 - ~2504=4, 3.1/2508=3, ~1528=3, ~2496=3...(9) QG GLU 53 - HD2 ARG 78 OK 11 98 - 11 - ~3899=1, 6.0/2796=1, 2.5/2819=1 HB2 LEU 118 - HD2 ARG 378 OK 11 76 - 14 - 4.6/1306=2, ~2799=2, 1.8/2805=1, 533/3.0=1 HB2 LEU 68 - HD3 ARG 66 OK 11 53 - 20 - ~2504=5, 3.1/2496=3, 3.1/2508=3, ~1528=2...(6) HB2 LEU 118 - HD2 ARG 78 OK 10 76 - 14 - 4.6/1306=2, ~2799=2, 1.8/2805=1, 533/3.0=1 HB2 LEU 68 - HD2 ARG 66 poor 10 51 - 19 - ~2504=5, 3.1/2508=2, ~1528=2, ~2496=2...(7) HB2 LEU 68 - HD2 ARG 378 poor 9 85 - 11 - 3.1/2508=2, 3.1/2496=1, 2493/3.6=1, 2521/6.3=1...(6) HB2 LEU 68 - HD2 ARG 78 poor 9 85 - 11 - 3.1/2508=2, 3.1/2496=1, 2493/3.5=1, 2521/6.4=1 QB GLU 67 - HD2 ARG 378 lone 4 78 - 5 - QB GLU 67 - HD2 ARG 78 lone 4 78 - 5 - QG GLU 90 - HD2 ARG 366 lone 4 67 - 6 - HG3 MET 83 - HD2 ARG 366 lone 4 66 - 6 - ~1642=1 QB GLN 71 - HD3 ARG 366 lone 4 70 - 5 - ~286=2 QG GLU 90 - HD2 ARG 66 lone 4 67 - 6 - HG3 MET 83 - HD2 ARG 66 lone 4 66 - 6 - ~1642=1 QB GLN 71 - HD2 ARG 366 lone 4 68 - 5 - ~286=2 QB GLN 71 - HD2 ARG 378 lone 4 100 - 4 - QB GLN 71 - HD3 ARG 66 lone 4 70 - 5 - ~286=2 QB GLN 71 - HD2 ARG 78 lone 3 100 - 3 - HB2 GLU 60 - HD3 ARG 366 lone 3 55 - 6 - ~2232=1, ~2234=1 QB GLN 71 - HD2 ARG 66 lone 3 68 - 5 - ~286=2 HG3 MET 83 - HD3 ARG 366 lone 3 69 - 5 - 3.3/1642=1 HB2 GLU 60 - HD3 ARG 66 lone 3 55 - 6 - ~2232=1, ~2234=1 HG3 MET 83 - HD3 ARG 66 lone 3 69 - 5 - 3.3/1642=1 HB2 GLU 60 - HD2 ARG 366 lone 3 53 - 6 - ~2232=1, ~2234=1 HB2 GLU 60 - HD2 ARG 66 lone 3 53 - 6 - ~2232=1, ~2234=1 QB GLU 85 - HD3 ARG 366 lone 3 50 - 6 - 6.0/2809=2 HB3 GLN 64 - HD2 ARG 378 lone 3 100 - 3 - HB3 GLN 64 - HD2 ARG 78 lone 3 100 - 3 - QB GLU 85 - HD2 ARG 366 lone 3 48 - 6 - 6.0/3060=2 QB GLU 85 - HD3 ARG 66 lone 3 50 - 6 - 6.0/2809=1 QB GLU 85 - HD2 ARG 66 lone 3 48 - 6 - 6.0/3060=2 HB2 LEU 118 - HD2 ARG 366 lone 2 44 - 5 - HB2 LEU 118 - HD2 ARG 66 lone 2 44 - 5 - HB2 LEU 118 - HD3 ARG 366 lone 2 46 - 4 - QG GLU 53 - HD2 ARG 366 lone 2 64 - 3 - QG GLU 53 - HD3 ARG 366 lone 2 67 - 3 - QG GLU 53 - HD2 ARG 66 lone 2 64 - 3 - QG GLU 90 - HD3 ARG 366 lone 2 70 - 2 - QG GLU 53 - HD3 ARG 66 lone 2 67 - 3 - HB2 LEU 118 - HD3 ARG 66 lone 2 46 - 4 - QG GLU 90 - HD3 ARG 66 lone 2 70 - 2 - QG GLU 90 - HD2 ARG 378 lone 2 100 - 2 - QG GLU 90 - HD2 ARG 78 lone 2 100 - 2 - HB2 GLU 60 - HD2 ARG 378 lone 1 87 - 2 - QB GLU 114 - HD3 ARG 366 lone 1 34 - 4 - QB GLU 114 - HD2 ARG 366 lone 1 32 - 4 - HB2 GLU 60 - HD2 ARG 78 lone 1 87 - 2 - QB GLU 114 - HD2 ARG 378 lone 1 57 - 2 - QB GLU 114 - HD3 ARG 66 lone 1 34 - 4 - QB GLU 114 - HD2 ARG 66 lone 1 32 - 4 - QB GLU 114 - HD2 ARG 78 lone 1 57 - 2 - Peak 2804 from c13no.peaks (1.78, 3.06, 43.48 ppm; 3.58 A): 2 out of 78 assignments used, quality = 0.97: HG2 ARG 78 + HD2 ARG 78 OK 90 90 - 100 - 3.0=100 HG2 ARG 78 + HD2 ARG 378 OK 73 90 - 80 - 3.0/2794=9, 2816/3.6=8, 1.8/2805=8, 2814/3.0=8...(34) QE MET 83 - HD2 ARG 378 OK 35 97 - 37 - 1642=14, 1645/3.6=7, 2791/3.0=3, 2797/1.8=2...(9) QE MET 83 - HD2 ARG 78 OK 34 97 - 35 - 1642=13, 1645/3.5=7, 2791/3.0=2, 2797/1.8=2...(9) HG LEU 86 - HD2 ARG 378 OK 23 81 - 29 - ~2801=8, 2.1/2809=8, ~3059=4, 2797/1.8=2...(9) HG LEU 86 - HD2 ARG 78 OK 23 81 - 28 - ~2801=8, 2.1/2809=8, ~3059=3, 2797/1.8=2...(9) HB2 LEU 86 - HD2 ARG 378 OK 23 83 - 27 - 3.1/2809=7, ~2801=6, ~3059=3, 2797/1.8=2...(7) HB2 LEU 86 - HD2 ARG 78 OK 22 83 - 27 - 3.1/2809=7, ~2801=6, ~3059=3, 2797/1.8=2...(7) HB2 ARG 108 - HD2 ARG 378 OK 13 81 - 16 - 1.8/2807=2, ~2798=2, 2.5/2806=2, ~2800=1...(8) HB2 ARG 108 - HD2 ARG 78 OK 13 81 - 16 - 1.8/2807=2, ~2798=2, 2.5/2806=2, ~2800=1...(8) QB LEU 84 - HD2 ARG 378 OK 10 60 - 17 - 5.9/1067=2, 7.3/1642=2, 7.7/2809=2, 3.3/2835=1 QB ARG 48 - HD2 ARG 378 lone 10 100 - 10 - ~745=1, 3.9/760=1 QB LEU 84 - HD2 ARG 78 poor 10 60 - 17 - 5.9/1067=2, 7.3/1642=2, 7.7/2809=2, 3.3/2835=1 QB ARG 48 - HD2 ARG 78 lone 9 100 - 9 - ~745=1 HB3 GLU 53 - HD2 ARG 378 lone 9 99 - 9 - 2814/3.0=1 HB3 GLU 53 - HD2 ARG 78 lone 8 99 - 8 - HG2 ARG 78 - HD2 ARG 366 lone 5 56 - 9 - HG2 ARG 78 - HD2 ARG 66 lone 5 56 - 8 - HG2 ARG 78 - HD3 ARG 366 lone 5 58 - 8 - HG2 ARG 78 - HD3 ARG 66 lone 5 58 - 8 - QB ARG 48 - HD3 ARG 366 lone 4 71 - 6 - 5.8/298=1, 3.2/743=1 QB ARG 48 - HD3 ARG 66 lone 4 71 - 6 - 5.8/298=1 HG LEU 86 - HD3 ARG 366 lone 4 50 - 8 - ~3060=2, 2.1/2809=2 HG LEU 87 - HD2 ARG 378 lone 4 73 - 5 - 7.6/2809=2 HG LEU 87 - HD2 ARG 78 lone 4 73 - 5 - 7.6/2809=2 HB2 LEU 86 - HD3 ARG 366 lone 4 52 - 7 - ~3060=2, 3.1/2809=1 HG LEU 86 - HD3 ARG 66 lone 4 50 - 7 - ~3060=2, 2.1/2809=2 HB2 LEU 86 - HD3 ARG 66 lone 4 52 - 7 - ~3060=2, 3.1/2809=1 HB2 LEU 86 - HD2 ARG 366 lone 3 50 - 6 - 3.1/3060=2 HG LEU 86 - HD2 ARG 366 lone 3 48 - 6 - 2.1/3060=2, ~2809=1 HB2 LEU 86 - HD2 ARG 66 lone 3 50 - 6 - 3.1/3060=2 HG LEU 86 - HD2 ARG 66 lone 3 48 - 6 - 2.1/3060=2, ~2809=1 HB3 ARG 74 - HD2 ARG 378 lone 3 95 - 3 - QE MET 83 - HD2 ARG 366 lone 3 62 - 4 - 1642/1.8=1 QE MET 83 - HD2 ARG 66 lone 3 62 - 4 - 1642/1.8=1 HB3 ARG 74 - HD2 ARG 78 lone 3 95 - 3 - HG LEU 87 - HD3 ARG 366 lone 3 45 - 6 - 5.4/2440=2, ~2427=1 HG LEU 87 - HD3 ARG 66 lone 2 45 - 5 - 5.4/2440=2 QE MET 83 - HD3 ARG 366 lone 2 65 - 3 - 1642=1 QE MET 83 - HD3 ARG 66 lone 2 65 - 3 - 1642=1 QB ARG 48 - HD2 ARG 366 lone 2 68 - 3 - HB3 ARG 74 - HD3 ARG 366 lone 2 62 - 3 - HB3 ARG 74 - HD3 ARG 66 lone 2 62 - 3 - QB ARG 48 - HD2 ARG 66 lone 2 68 - 3 - HB3 ARG 74 - HD2 ARG 366 lone 2 60 - 3 - HB3 GLU 41 - HD2 ARG 378 lone 2 97 - 2 - HB3 ARG 74 - HD2 ARG 66 lone 2 60 - 3 - HB3 GLU 41 - HD2 ARG 78 lone 2 97 - 2 - HG LEU 87 - HD2 ARG 366 lone 2 43 - 4 - ~2427=1 HG LEU 87 - HD2 ARG 66 lone 1 43 - 3 - HB3 ARG 124 - HD2 ARG 378 lone 1 93 - 1 - HB2 LEU 45 - HD2 ARG 378 lone 1 60 - 2 - HB3 ARG 124 - HD2 ARG 78 lone 1 93 - 1 - HB2 LEU 45 - HD2 ARG 78 lone 1 60 - 2 - HB2 LEU 45 - HD3 ARG 366 lone 1 35 - 3 - QB LEU 84 - HD2 ARG 366 lone 1 34 - 4 - QB LEU 84 - HD3 ARG 366 lone 1 35 - 3 - HB2 LEU 45 - HD3 ARG 66 lone 1 35 - 3 - QB LEU 84 - HD2 ARG 66 lone 1 34 - 4 - QB LEU 84 - HD3 ARG 66 lone 1 35 - 3 - HB3 GLU 53 - HD2 ARG 366 lone 1 66 - 1 - HB3 GLU 53 - HD3 ARG 366 lone 1 69 - 1 - HB3 GLU 53 - HD2 ARG 66 lone 1 66 - 1 - HB3 GLU 53 - HD3 ARG 66 lone 1 69 - 1 - HB2 LEU 45 - HD2 ARG 366 lone 1 34 - 2 - HB2 LEU 45 - HD2 ARG 66 lone 1 34 - 2 - HB2 ARG 108 - HD3 ARG 366 lone 0 50 - 1 - HB3 GLU 41 - HD3 ARG 366 lone 0 65 - 1 - HB2 ARG 108 - HD3 ARG 66 lone 0 50 - 1 - HB3 GLU 41 - HD3 ARG 66 lone 0 65 - 0 - HB3 GLU 41 - HD2 ARG 366 lone 0 62 - 0 - HB2 ARG 108 - HD2 ARG 366 lone 0 48 - 1 - HB2 ARG 108 - HD2 ARG 66 lone 0 48 - 1 - HB3 GLU 41 - HD2 ARG 66 lone 0 62 - 0 - HB3 ARG 124 - HD3 ARG 366 lone 0 61 - 0 - HB3 ARG 124 - HD3 ARG 66 lone 0 61 - 0 - HB3 ARG 124 - HD2 ARG 366 lone 0 59 - 0 - HB3 ARG 124 - HD2 ARG 66 lone 0 59 - 0 - Peak 2805 from c13no.peaks (1.48, 3.06, 43.48 ppm; 3.80 A): 2 out of 30 assignments used, quality = 1.00: HG3 ARG 78 + HD2 ARG 78 OK 100 100 - 100 - 3.0=100 HG3 ARG 78 + HD2 ARG 378 OK 83 100 - 83 - 2799/1.8=11, 3.0/2794=10, 2814/3.0=10, 1.8/2819=9...(34) HB3 LYS 80 - HD2 ARG 378 OK 28 85 - 34 - 2799/1.8=4, 2814/3.0=3, 2821/3.6=2, 6.9/2839=2...(16) HB3 LYS 80 - HD2 ARG 78 OK 24 85 - 28 - 2799/1.8=3, 2814/3.0=3, 6.9/2839=2, 2821/3.5=2...(13) HB3 LYS 80 - HD2 ARG 366 OK 10 51 - 20 - 2850/3.2=2, 3.0/285=2, 1.8/290=2, ~2419=2...(10) HB3 LYS 80 - HD2 ARG 66 OK 10 51 - 20 - 2850/3.3=2, 3.0/285=2, 1.8/290=2, ~2419=2...(9) HB3 LYS 80 - HD3 ARG 366 OK 10 53 - 19 - 2850/3.2=2, ~2423=2, ~290=2, 2857/1.8=1...(10) HB3 LYS 80 - HD3 ARG 66 OK 10 53 - 19 - 2850/3.3=2, ~2423=2, ~290=2, 2857/1.8=1...(9) HB3 LEU 118 - HD2 ARG 378 lone 10 95 - 10 - 2799/1.8=2, 4.6/1306=1 HB3 LEU 118 - HD2 ARG 78 lone 9 95 - 9 - 2799/1.8=2, 4.6/1306=1 HG3 ARG 78 - HD2 ARG 366 lone 6 68 - 9 - HG3 ARG 78 - HD2 ARG 66 lone 6 68 - 9 - HG3 ARG 78 - HD3 ARG 366 lone 6 71 - 8 - HG3 ARG 78 - HD3 ARG 66 lone 6 71 - 8 - HB2 ARG 44 - HD2 ARG 378 lone 3 76 - 4 - HB2 ARG 44 - HD2 ARG 78 lone 3 76 - 4 - HB3 LEU 118 - HD2 ARG 366 lone 2 60 - 3 - HB3 LEU 118 - HD2 ARG 66 lone 1 60 - 2 - HB2 ARG 44 - HD2 ARG 366 lone 1 44 - 3 - ~1809=1 HB2 ARG 44 - HD3 ARG 366 lone 1 46 - 3 - HB2 ARG 44 - HD2 ARG 66 lone 1 44 - 3 - HB2 ARG 44 - HD3 ARG 66 lone 1 46 - 3 - HB3 LEU 118 - HD3 ARG 366 lone 1 62 - 2 - HB3 LEU 118 - HD3 ARG 66 lone 1 62 - 2 - ?HB3 LEU 73 - HD2 ARG 378 lone 1 66 - 1 - ?HB3 LEU 73 - HD2 ARG 78 lone 0 66 - 1 - ?HB3 LEU 73 - HD3 ARG 366 lone 0 39 - 0 - ?HB3 LEU 73 - HD2 ARG 366 lone 0 38 - 0 - ?HB3 LEU 73 - HD3 ARG 66 lone 0 39 - 0 - ?HB3 LEU 73 - HD2 ARG 66 lone 0 38 - 0 - Peak 2806 from c13no.peaks (1.53, 3.06, 43.48 ppm; 3.64 A): 2 out of 48 assignments used, quality = 1.00: HB3 ARG 78 + HD2 ARG 78 OK 100 100 - 100 - 3.5=100 HB3 ARG 78 + HD2 ARG 378 OK 80 100 - 80 - 1.8/2807=10, 2800/1.8=9, 3.5/2794=8, 2815/3.0=7...(32) QG ARG 108 - HD2 ARG 378 OK 20 100 - 20 - 1286/3.6=3, 2800/1.8=2, 2815/3.0=2, 2.5/2807=2...(6) QG ARG 108 - HD2 ARG 78 OK 19 100 - 19 - 1286/3.5=3, 2800/1.8=2, 2815/3.0=2, 2.5/2807=2...(6) QB ALA 117 - HD2 ARG 378 lone 8 97 - 8 - 2800/1.8=1, ~1289=1 QB ALA 63 - HD2 ARG 366 poor 8 54 - 14 - ~2421=2, ~2418=2, 8.0/940=2, 2.1/2422=1...(7) HB3 LEU 68 - HD2 ARG 378 lone 8 89 - 9 - HB2 LEU 96 - HD2 ARG 378 lone 8 96 - 8 - ~3343=1, 2800/1.8=1 QB ALA 117 - HD2 ARG 78 lone 7 97 - 8 - 2800/1.8=1 HB2 LEU 96 - HD2 ARG 78 lone 7 96 - 8 - ~3343=1, 2800/1.8=1 HB3 LEU 68 - HD2 ARG 78 lone 7 89 - 8 - HB3 LEU 68 - HD3 ARG 366 poor 7 57 - 12 - ~2504=2, 3.1/2496=2, 3.1/2508=2, ~1528=1...(6) QB ALA 63 - HD2 ARG 66 poor 7 54 - 12 - ~2418=2, ~2421=2, 8.0/940=1, 1696/4.6=1...(6) QB ALA 63 - HD3 ARG 366 poor 6 57 - 11 - ~2422=2, ~2418=2, 2.1/2421=1, 1696/5.2=1...(6) HB3 LEU 68 - HD3 ARG 66 poor 6 57 - 11 - ~2504=2, 3.1/2496=2, 3.1/2508=2, ~1528=1 HB3 LEU 68 - HD2 ARG 366 poor 6 54 - 11 - ~2504=2, 3.1/2508=2, ~2496=1, ~1528=1 HB3 ARG 78 - HD2 ARG 366 lone 6 67 - 9 - HB3 ARG 78 - HD2 ARG 66 lone 6 67 - 9 - QB ALA 63 - HD3 ARG 66 poor 6 57 - 10 - ~2422=2, ~2418=2, 1698/6.0=1, 1696/4.6=1...(6) HG3 ARG 70 - HD2 ARG 378 lone 5 100 - 5 - HB3 LEU 68 - HD2 ARG 66 lone 5 54 - 10 - ~2504=2, 3.1/2508=1, ~2496=1, ~1528=1 HG3 ARG 70 - HD2 ARG 78 lone 5 100 - 5 - HB3 ARG 78 - HD3 ARG 366 lone 5 70 - 7 - HB3 ARG 78 - HD3 ARG 66 lone 5 70 - 7 - HB2 LEU 96 - HD2 ARG 366 lone 4 61 - 6 - HB2 LEU 96 - HD3 ARG 366 lone 4 63 - 6 - HB2 LEU 96 - HD2 ARG 66 lone 4 61 - 6 - HB2 LEU 96 - HD3 ARG 66 lone 4 63 - 6 - QB ALA 63 - HD2 ARG 378 lone 3 89 - 3 - QB ALA 63 - HD2 ARG 78 lone 3 89 - 3 - HG3 ARG 70 - HD3 ARG 366 lone 1 70 - 2 - HG3 ARG 70 - HD3 ARG 66 lone 1 70 - 2 - HG3 ARG 70 - HD2 ARG 366 lone 1 67 - 2 - HG3 ARG 70 - HD2 ARG 66 lone 1 67 - 2 - QB ALA 117 - HD2 ARG 366 lone 1 63 - 2 - QB ALA 117 - HD2 ARG 66 lone 1 63 - 2 - QG ARG 108 - HD3 ARG 366 lone 1 70 - 1 - QG ARG 108 - HD3 ARG 66 lone 1 70 - 1 - QG ARG 108 - HD2 ARG 366 lone 1 67 - 1 - QG ARG 108 - HD2 ARG 66 lone 1 67 - 1 - QB ALA 117 - HD3 ARG 66 lone 1 66 - 1 - QB ALA 117 - HD3 ARG 366 lone 1 66 - 1 - ?HB3 LEU 73 - HD2 ARG 378 lone 0 58 - 1 - ?HB3 LEU 73 - HD2 ARG 78 lone 0 58 - 1 - ?HB3 LEU 73 - HD3 ARG 366 lone 0 34 - 0 - ?HB3 LEU 73 - HD3 ARG 66 lone 0 34 - 0 - ?HB3 LEU 73 - HD2 ARG 366 lone 0 33 - 0 - ?HB3 LEU 73 - HD2 ARG 66 lone 0 33 - 0 - Peak 2807 from c13no.peaks (1.71, 3.06, 43.48 ppm; 3.74 A): 2 out of 42 assignments used, quality = 1.00: HB2 ARG 78 + HD2 ARG 78 OK 100 100 - 100 - 3.5=100 HB2 ARG 78 + HD2 ARG 378 OK 81 100 - 82 - 2816/3.0=12, 2798/1.8=11, 2821/3.0=9, 3.5/2794=8...(30) HB3 ARG 108 - HD2 ARG 378 OK 19 100 - 19 - 2798/1.8=3, 2816/3.0=2, 2782/3.6=2, 2.5/2806=2...(7) HB3 ARG 108 - HD2 ARG 78 OK 18 100 - 18 - 2798/1.8=3, 2782/3.5=2, 2816/3.0=2, 2.5/2806=2...(6) HB3 LEU 87 - HD2 ARG 378 lone 8 90 - 9 - 6.5/2809=3, 2798/1.8=1 HB3 LEU 87 - HD2 ARG 78 lone 8 90 - 9 - 6.5/2809=3, 2798/1.8=1 HB2 ARG 78 - HD2 ARG 366 lone 6 68 - 9 - HB2 ARG 78 - HD2 ARG 66 lone 6 68 - 9 - HB2 ARG 78 - HD3 ARG 366 lone 5 70 - 7 - HB2 ARG 78 - HD3 ARG 66 lone 5 70 - 7 - HB3 LEU 87 - HD3 ARG 366 lone 4 58 - 7 - 4.4/2440=3 QB GLN 91 - HD2 ARG 66 lone 4 48 - 8 - 4.0/429=1, 3217/8.4=1 QB GLN 91 - HD2 ARG 366 lone 4 48 - 8 - 4.0/429=1, 3217/8.6=1 HB3 LEU 87 - HD3 ARG 66 lone 4 58 - 7 - 4.4/2440=3 QB GLN 91 - HD3 ARG 66 lone 3 50 - 6 - 3217/8.4=1 QB GLN 91 - HD3 ARG 366 lone 3 50 - 6 - 3217/8.6=1 HB3 LEU 87 - HD2 ARG 366 lone 2 56 - 4 - HB3 LEU 87 - HD2 ARG 66 lone 2 56 - 4 - HG LEU 89 - HD2 ARG 366 lone 2 39 - 5 - ~2427=1, ~2413=1 HG LEU 89 - HD3 ARG 366 lone 2 41 - 5 - ~3185=1, ~2427=1, ~2413=1 HG LEU 89 - HD2 ARG 66 lone 2 39 - 5 - ~2427=1 HG LEU 89 - HD3 ARG 66 lone 2 41 - 5 - ~3185=1, ~2427=1 QB GLN 91 - HD2 ARG 378 lone 2 81 - 2 - QB GLN 91 - HD2 ARG 78 lone 2 81 - 2 - QG ARG 124 - HD2 ARG 378 lone 1 68 - 2 - QG ARG 124 - HD2 ARG 78 lone 1 68 - 2 - HB3 ARG 108 - HD3 ARG 366 lone 1 70 - 1 - HB3 ARG 108 - HD3 ARG 66 lone 1 70 - 1 - HG LEU 89 - HD2 ARG 378 lone 1 68 - 1 - HG LEU 89 - HD2 ARG 78 lone 1 68 - 1 - HB3 ARG 108 - HD2 ARG 366 lone 0 67 - 1 - HB3 ARG 108 - HD2 ARG 66 lone 0 67 - 1 - QG ARG 124 - HD3 ARG 366 lone 0 41 - 0 - QG ARG 124 - HD3 ARG 66 lone 0 41 - 0 - QG ARG 124 - HD2 ARG 366 lone 0 39 - 0 - QG ARG 124 - HD2 ARG 66 lone 0 39 - 0 - ?HB3 LEU 73 - HD2 ARG 378 lone 0 34 - 0 - ?HB3 LEU 73 - HD2 ARG 78 lone 0 34 - 0 - ?HB3 LEU 73 - HD3 ARG 366 lone 0 19 - 0 - ?HB3 LEU 73 - HD3 ARG 66 lone 0 19 - 0 - ?HB3 LEU 73 - HD2 ARG 66 lone 0 18 - 0 - ?HB3 LEU 73 - HD2 ARG 366 lone 0 18 - 0 - Peak 2808 from c13no.peaks (0.89, 3.06, 43.48 ppm; 4.47 A): 6 out of 72 assignments used, quality = 0.99: QG2 VAL 77 + HD2 ARG 378 OK 58 97 - 60 - 4.0/1020=7, 1729/3.6=6, ~2792=6, 2786/3.0=5...(21) QG2 VAL 77 + HD2 ARG 78 OK 57 97 - 59 - 7.9=18, 4.0/1020=7, 1729/3.5=6, ~2792=6...(15) QG1 VAL 77 + HD2 ARG 78 OK 55 99 - 55 - 7.9=18, 4.0/1020=7, ~2792=6, 2786/3.0=5...(15) QG1 VAL 77 + HD2 ARG 378 OK 54 99 - 55 - 4.0/1020=7, ~2792=6, 2786/3.0=5, 2817/3.0=5...(21) QD2 LEU 86 + HD2 ARG 378 OK 47 99 - 48 - ~2801=13, 2.1/2809=13, ~3059=5, 3997/6.3=5...(13) QD2 LEU 86 + HD2 ARG 78 OK 47 99 - 47 - ~2801=13, 2.1/2809=13, ~3059=5, 3997/6.4=5...(13) QG1 VAL 88 - HD3 ARG 366 OK 35 65 - 54 - 3147/3.2=9, ~2411=8, ~2425=7, 2767/6.2=7...(12) QG1 VAL 88 - HD3 ARG 66 OK 34 65 - 53 - 3147/3.3=9, ~2411=8, 2767/6.0=7, ~2425=7...(12) QG1 VAL 88 - HD2 ARG 366 OK 32 62 - 51 - 3147/3.2=9, ~2411=8, ~2425=7, 2767/6.2=7...(12) QG1 VAL 88 - HD2 ARG 66 OK 31 62 - 51 - 3147/3.3=9, ~2411=8, 2767/6.0=7, ~2425=7...(12) QD2 LEU 86 - HD3 ARG 366 OK 12 69 - 17 - ~3060=3, 2.1/2809=3, 7.6/2440=2, 2426/3.2=2...(6) QD2 LEU 86 - HD3 ARG 66 OK 11 69 - 16 - ~3060=3, 2.1/2809=3, 7.6/2440=2, 2426/3.3=2...(6) QG2 ILE 100 - HD2 ARG 366 OK 11 67 - 16 - 2412/2.5=3, 2426/3.2=2, ~429=1, 1616/5.2=1 QG2 ILE 100 - HD2 ARG 66 OK 11 67 - 16 - 2412/2.5=2, 2426/3.3=2, 1616/4.6=1, ~429=1 QG2 ILE 100 - HD3 ARG 366 OK 10 70 - 15 - 2412/2.5=3, 2426/3.2=2, ~429=1, 1616/5.2=1 QD2 LEU 118 - HD2 ARG 378 OK 10 85 - 12 - 4.9/1306=2, 890/3.0=1, ~2799=1, 2802/1.8=1 QG2 ILE 100 - HD3 ARG 66 OK 10 70 - 14 - 2412/2.5=2, 2426/3.3=2, 1616/4.6=1, ~429=1 QG1 VAL 88 - HD2 ARG 378 poor 10 97 - 10 - 8.0/2809=3 QG1 VAL 88 - HD2 ARG 78 poor 10 97 - 10 - 8.0/2809=3 QD2 LEU 118 - HD2 ARG 78 poor 10 85 - 11 - 4.9/1306=1, 890/3.0=1, ~2799=1, 2802/1.8=1 QD2 LEU 86 - HD2 ARG 366 poor 9 66 - 14 - 2.1/3060=3, ~2809=2, 2426/3.2=2, 2412/2.5=2 QD2 LEU 86 - HD2 ARG 66 poor 9 66 - 14 - 2.1/3060=3, ~2809=2, 2426/3.3=2, 2412/2.5=1 HB3 LEU 96 - HD2 ARG 378 poor 8 73 - 11 - ~3343=2, ~2800=1, ~1749=1, 2802/1.8=1 HB3 LEU 96 - HD2 ARG 78 poor 8 73 - 11 - ~3343=2, ~2800=1, ~1749=1, 2802/1.8=1 QD1 ILE 100 - HD3 ARG 366 poor 7 58 - 13 - 2722/2.5=2, ~2412=1, 2426/3.2=1, ~187=1...(6) QD1 ILE 100 - HD2 ARG 366 poor 7 56 - 13 - 2722/2.5=2, ~2412=1, 2426/3.2=1, ~187=1...(6) QD1 ILE 100 - HD3 ARG 66 poor 7 58 - 12 - 2722/2.5=2, ~2412=1, 2426/3.3=1, ~187=1 QD1 ILE 100 - HD2 ARG 66 poor 7 56 - 13 - 2722/2.5=2, ~2412=1, 2426/3.3=1, ~187=1 QG1 VAL 77 - HD2 ARG 366 lone 6 66 - 9 - 3147/3.2=1 QG1 VAL 77 - HD2 ARG 66 lone 6 66 - 9 - 3147/3.3=1 QG1 VAL 77 - HD3 ARG 366 lone 6 68 - 8 - 3147/3.2=1 QG1 VAL 77 - HD3 ARG 66 lone 5 68 - 8 - 3147/3.3=1 QG2 VAL 77 - HD2 ARG 366 lone 5 63 - 8 - QG2 VAL 77 - HD2 ARG 66 lone 5 63 - 8 - QG2 VAL 77 - HD3 ARG 366 lone 5 66 - 7 - QD1 LEU 122 - HD3 ARG 66 poor 5 39 - 12 - 4014/3.3=1, ~2410=1, ~4010=1, ~4016=1 QD1 LEU 122 - HD3 ARG 366 poor 5 39 - 12 - 4014/3.2=1, ~2410=1 QG2 VAL 77 - HD3 ARG 66 lone 5 66 - 7 - QD1 LEU 122 - HD2 ARG 66 poor 5 37 - 12 - 4014/3.3=1, ~2410=1, ~4010=1, ~4016=1 QD1 LEU 122 - HD2 ARG 366 poor 5 37 - 12 - 4014/3.2=1, ~2410=1 QD2 LEU 122 - HD3 ARG 66 poor 5 37 - 12 - ~4014=1, ~2410=1, 4012/3.3=1, ~4016=1 QD2 LEU 122 - HD3 ARG 366 poor 5 37 - 12 - ~4014=1, ~2410=1, 4012/3.2=1 HB3 LEU 96 - HD2 ARG 366 poor 5 43 - 11 - 2426/3.2=2, 2412/2.5=1 HB3 LEU 96 - HD2 ARG 66 poor 4 43 - 10 - 2426/3.3=1, 2412/2.5=1 HB3 LEU 96 - HD3 ARG 366 lone 4 45 - 10 - 2426/3.2=2, 2412/2.5=1 QD2 LEU 122 - HD2 ARG 66 poor 4 36 - 12 - ~4014=1, ~2410=1, 4012/3.3=1, ~4016=1 QD2 LEU 122 - HD2 ARG 366 poor 4 36 - 12 - ~4014=1, ~2410=1, 4012/3.2=1 HB3 LEU 96 - HD3 ARG 66 lone 4 45 - 10 - 2426/3.3=1, 2412/2.5=1 QD2 LEU 118 - HD2 ARG 366 lone 4 51 - 8 - 2412/2.5=1 QD2 LEU 118 - HD2 ARG 66 lone 4 51 - 7 - QG2 ILE 100 - HD2 ARG 378 lone 3 100 - 3 - QD2 LEU 118 - HD3 ARG 366 lone 3 53 - 6 - 2412/2.5=1 QG2 ILE 100 - HD2 ARG 78 lone 3 100 - 3 - QD2 LEU 118 - HD3 ARG 66 lone 3 53 - 6 - QD1 ILE 100 - HD2 ARG 378 lone 3 90 - 3 - QD1 ILE 100 - HD2 ARG 78 lone 3 90 - 3 - ?HB3 LEU 73 - HD2 ARG 378 lone 2 100 - 2 - ?HB3 LEU 73 - HD2 ARG 78 lone 2 100 - 2 - QQG VAL 104 - HD2 ARG 378 lone 2 73 - 3 - QQG VAL 104 - HD2 ARG 78 lone 2 73 - 3 - QD2 LEU 122 - HD2 ARG 378 lone 2 63 - 3 - QD2 LEU 122 - HD2 ARG 78 lone 2 63 - 3 - ?HB3 LEU 73 - HD2 ARG 366 lone 2 67 - 2 - ?HB3 LEU 73 - HD2 ARG 66 lone 2 67 - 2 - QD1 LEU 122 - HD2 ARG 378 lone 1 65 - 2 - ?HB3 LEU 73 - HD3 ARG 366 lone 1 70 - 2 - QD1 LEU 122 - HD2 ARG 78 lone 1 65 - 2 - ?HB3 LEU 73 - HD3 ARG 66 lone 1 70 - 2 - QQG VAL 104 - HD2 ARG 366 lone 1 43 - 3 - QQG VAL 104 - HD2 ARG 66 lone 1 43 - 3 - QQG VAL 104 - HD3 ARG 366 lone 1 45 - 2 - QQG VAL 104 - HD3 ARG 66 lone 1 45 - 2 - Peak 2809 from c13no.peaks (0.68, 3.06, 43.48 ppm; 4.50 A): 2 out of 12 assignments used, quality = 0.66: QD1 LEU 86 + HD2 ARG 378 OK 41 98 - 42 - 2801/1.8=19, 3060=8, ~2802=3, 2.1/2808=2...(12) QD1 LEU 86 + HD2 ARG 78 OK 41 98 - 42 - 2801/1.8=19, 3060=8, ~2802=3, 2.1/2808=2...(12) QD1 LEU 86 - HD3 ARG 366 poor 9 67 - 13 - 3060/1.8=5, 7.6/2440=2, ~2426=1, ~2412=1 QD1 LEU 86 - HD3 ARG 66 poor 9 67 - 13 - 3060/1.8=5, 7.6/2440=2, ~2426=1, ~2412=1 QD1 LEU 86 - HD2 ARG 366 poor 7 64 - 11 - 3060=4, ~2426=1, ~2412=1 QD1 LEU 86 - HD2 ARG 66 poor 7 64 - 11 - 3060=3, ~2426=1, ~2412=1 ?HB3 LEU 73 - HD2 ARG 378 lone 2 91 - 2 - 2801/1.8=1 ?HB3 LEU 73 - HD2 ARG 78 lone 2 91 - 2 - 2801/1.8=1 ?HB3 LEU 73 - HD3 ARG 366 lone 0 59 - 1 - ?HB3 LEU 73 - HD3 ARG 66 lone 0 59 - 1 - ?HB3 LEU 73 - HD2 ARG 366 lone 0 56 - 1 - ?HB3 LEU 73 - HD2 ARG 66 lone 0 56 - 1 - Peak 2810 from c13no.peaks (4.74, 2.77, 43.48 ppm; 4.25 A): 2 out of 4 assignments used, quality = 0.60: HA HIS 51 + HD3 ARG 378 OK 38 97 - 39 - 2813/1.8=18, 2788/3.0=9, 2790/3.0=7, 3.6/791=2...(9) HA HIS 51 + HD3 ARG 78 OK 36 97 - 38 - 2813/1.8=17, 2788/3.0=9, 2790/3.0=7, 3.6/791=2...(8) HA PRO 97 - HD3 ARG 378 poor 8 57 - 14 - 2813/1.8=2, 2.5/1552=2, 4.8/3343=2, 3.6/3382=2 HA PRO 97 - HD3 ARG 78 poor 8 57 - 13 - 2813/1.8=2, 2.5/1552=2, 4.8/3343=2, 3.6/3382=2 Peak 2812 from c13no.peaks (3.68, 2.77, 43.48 ppm; 5.28 A): 6 out of 6 assignments used, quality = 0.64: HA MET 83 + HD3 ARG 378 OK 21 89 - 24 - ~1067=7, 3.6/2837=3, 3062/2801=3, 5.3/2797=2...(10) HA MET 83 + HD3 ARG 78 OK 21 89 - 23 - ~1067=7, 3062/2801=3, 3.6/2837=3, 5.3/2797=2...(10) HD2 PRO 109 + HD3 ARG 378 OK 14 87 - 17 - 4.8/2798=3, 4.4/2800=3, 4.8/2837=2, 3706/6.0=1...(6) HD2 PRO 109 + HD3 ARG 78 OK 14 87 - 16 - 4.8/2798=3, 4.4/2800=3, 4.8/2837=2, 3706/6.1=1...(6) HD3 PRO 40 + HD3 ARG 378 OK 12 87 - 14 - 1550=5, 1.8/1552=2, 4.8/642=2 HD3 PRO 40 + HD3 ARG 78 OK 12 87 - 13 - 1550=5, 1.8/1552=2, 4.8/642=2 Peak 2813 from c13no.peaks (4.74, 3.06, 43.48 ppm; 3.67 A): 0 out of 12 assignments used, low quality = 0.45: HA HIS 51 - HD2 ARG 378 OK 26 97 - 27 - 2810/1.8=12, 2788/3.0=6, 2790/3.0=5, ~2050=1 HA HIS 51 - HD2 ARG 78 OK 25 97 - 26 - 2810/1.8=12, 2788/3.0=6, 2790/3.0=5, 2810/2794=1 HA PRO 97 - HD2 ARG 378 lone 4 57 - 6 - 2810/1.8=3, 2790/3.0=1, ~1552=1 HA PRO 97 - HD2 ARG 78 lone 3 57 - 6 - 2810/1.8=3, 2790/3.0=1, ~1552=1 HA HIS 51 - HD2 ARG 366 lone 2 62 - 4 - HA HIS 51 - HD2 ARG 66 lone 2 62 - 3 - HA HIS 51 - HD3 ARG 366 lone 2 65 - 3 - HA HIS 51 - HD3 ARG 66 lone 2 65 - 2 - HA PRO 97 - HD2 ARG 366 lone 0 32 - 1 - HA PRO 97 - HD2 ARG 66 lone 0 32 - 1 - HA PRO 97 - HD3 ARG 366 lone 0 34 - 1 - HA PRO 97 - HD3 ARG 66 lone 0 34 - 1 - Peak 2814 from c13no.peaks (1.48, 1.77, 30.22 ppm; 3.27 A): 2 out of 20 assignments used, quality = 1.00: HG3 ARG 78 + HG2 ARG 78 OK 100 100 - 100 - 1.8=100 HG3 ARG 78 + HG2 ARG 378 OK 78 100 - 78 - 3.0/2816=9, 2791=7, 2821/2.9=7, 2799/3.0=7...(41) HB3 LYS 80 - HG2 ARG 378 OK 26 85 - 31 - 9.0/2816=3, 2851=3, 2799/3.0=2, 2821/2.9=2...(15) HB3 LYS 80 - HG2 ARG 78 OK 20 85 - 24 - 9.0/2816=4, 2851=2, 6.9/2830=2, 2799/3.0=2...(10) HG3 ARG 78 - HB3 GLU 353 OK 11 78 - 14 - 2834/3.7=3, 2788/8.1=2, 2791=1, 2834/4.1=1 HG3 ARG 78 - HB3 GLU 53 poor 9 78 - 11 - 2834/3.9=3, 2791=1 HB3 LEU 118 - HG2 ARG 378 lone 7 95 - 7 - HB3 LEU 118 - HG2 ARG 78 lone 6 95 - 6 - HB2 ARG 44 - HG2 ARG 378 lone 3 76 - 4 - HB2 ARG 44 - HG2 ARG 78 lone 3 76 - 4 - HB2 ARG 44 - HB3 GLU 353 lone 1 52 - 3 - 715/4.1=1 HB2 ARG 44 - HB3 GLU 53 lone 1 52 - 3 - HB3 LEU 118 - HB3 GLU 53 lone 1 69 - 2 - HB3 LEU 118 - HB3 GLU 353 lone 1 69 - 2 - HB3 LYS 80 - HB3 GLU 353 lone 1 60 - 1 - HB3 LYS 80 - HB3 GLU 53 lone 1 60 - 1 - ?HB3 LEU 73 - HG2 ARG 378 lone 0 66 - 1 - ?HB3 LEU 73 - HG2 ARG 78 lone 0 66 - 1 - ?HB3 LEU 73 - HB3 GLU 53 lone 0 44 - 0 - ?HB3 LEU 73 - HB3 GLU 353 lone 0 44 - 0 - Peak 2815 from c13no.peaks (1.53, 1.77, 30.22 ppm; 3.36 A): 2 out of 32 assignments used, quality = 1.00: HB3 ARG 78 + HG2 ARG 78 OK 100 100 - 100 - 3.0=100 HB3 ARG 78 + HG2 ARG 378 OK 82 100 - 82 - 1.8/2816=14, 3.0/2814=8, 2782/2.9=7, 3.0/2789=7...(42) QG ARG 108 - HG2 ARG 378 OK 24 100 - 24 - 1285=3, 1286/2.9=3, 2.5/2816=2, 2800/3.0=2...(8) QG ARG 108 - HG2 ARG 78 OK 23 100 - 23 - 1285=3, 1286/3.0=3, 2.5/2816=2, 2800/3.0=2...(8) HB3 LEU 68 - HG2 ARG 378 lone 7 89 - 8 - HG3 ARG 70 - HG2 ARG 378 lone 7 100 - 7 - HB3 ARG 78 - HB3 GLU 353 lone 7 77 - 8 - 3.0/2814=1 HB3 LEU 68 - HG2 ARG 78 lone 6 89 - 7 - HB2 LEU 96 - HG2 ARG 378 lone 6 96 - 7 - HG3 ARG 70 - HG2 ARG 78 lone 6 100 - 6 - HB2 LEU 96 - HG2 ARG 78 lone 6 96 - 6 - HB3 ARG 78 - HB3 GLU 53 lone 6 77 - 8 - QB ALA 117 - HG2 ARG 378 lone 6 97 - 6 - QB ALA 117 - HB3 GLU 353 lone 5 73 - 7 - 523/3.0=1 QB ALA 117 - HB3 GLU 53 lone 5 73 - 7 - 523/3.0=1 QB ALA 117 - HG2 ARG 78 lone 5 97 - 5 - HG3 ARG 70 - HB3 GLU 353 lone 4 77 - 5 - HG3 ARG 70 - HB3 GLU 53 lone 4 77 - 5 - QB ALA 63 - HB3 GLU 353 lone 4 63 - 6 - QB ALA 63 - HB3 GLU 53 lone 4 63 - 6 - QB ALA 63 - HG2 ARG 378 lone 2 89 - 3 - QB ALA 63 - HG2 ARG 78 lone 2 89 - 3 - HB2 LEU 96 - HB3 GLU 353 lone 2 71 - 3 - ~2079=1 HB2 LEU 96 - HB3 GLU 53 lone 2 71 - 3 - ~2079=1 HB3 LEU 68 - HB3 GLU 353 lone 1 63 - 2 - HB3 LEU 68 - HB3 GLU 53 lone 1 63 - 2 - QG ARG 108 - HB3 GLU 353 lone 1 77 - 1 - QG ARG 108 - HB3 GLU 53 lone 1 77 - 1 - ?HB3 LEU 73 - HG2 ARG 378 lone 0 58 - 1 - ?HB3 LEU 73 - HG2 ARG 78 lone 0 58 - 1 - ?HB3 LEU 73 - HB3 GLU 53 lone 0 39 - 0 - ?HB3 LEU 73 - HB3 GLU 353 lone 0 39 - 0 - Peak 2816 from c13no.peaks (1.71, 1.77, 30.22 ppm; 2.83 A): 2 out of 28 assignments used, quality = 0.96: HB2 ARG 78 + HG2 ARG 78 OK 88 100 - 88 - 3.0=86, 4.6/2830=3, 3.0/272=3, ~1209=3...(6) HB2 ARG 78 + HG2 ARG 378 OK 66 100 - 67 - 1.8/2815=6, 2821/1.8=6, 3.0/2814=5, 2798/3.0=5...(38) HB3 ARG 108 - HG2 ARG 378 OK 13 100 - 14 - 2.5/2815=2, 2782/2.9=1, 2798/3.0=1 HB3 ARG 108 - HG2 ARG 78 OK 13 100 - 13 - 2782/3.0=1, 2.5/2815=1, 2798/3.0=1 HB3 LEU 87 - HG2 ARG 378 lone 4 90 - 5 - HB3 LEU 87 - HG2 ARG 78 lone 4 90 - 5 - HB2 ARG 78 - HB3 GLU 353 lone 4 78 - 5 - HB2 ARG 78 - HB3 GLU 53 lone 4 78 - 5 - QG ARG 124 - HG2 ARG 378 lone 1 68 - 1 - QG ARG 124 - HG2 ARG 78 lone 1 68 - 1 - QB GLN 91 - HG2 ARG 378 lone 1 81 - 1 - QB GLN 91 - HG2 ARG 78 lone 1 81 - 1 - QB GLN 91 - HB3 GLU 353 lone 1 56 - 1 - QB GLN 91 - HB3 GLU 53 lone 1 56 - 1 - HB3 ARG 108 - HB3 GLU 353 lone 0 77 - 1 - HB3 ARG 108 - HB3 GLU 53 lone 0 77 - 1 - HG LEU 89 - HG2 ARG 378 lone 0 68 - 1 - HG LEU 89 - HG2 ARG 78 lone 0 68 - 1 - HB3 LEU 87 - HB3 GLU 53 lone 0 65 - 0 - HB3 LEU 87 - HB3 GLU 353 lone 0 65 - 0 - QG ARG 124 - HB3 GLU 353 lone 0 46 - 0 - QG ARG 124 - HB3 GLU 53 lone 0 46 - 0 - HG LEU 89 - HB3 GLU 53 lone 0 46 - 0 - HG LEU 89 - HB3 GLU 353 lone 0 46 - 0 - ?HB3 LEU 73 - HG2 ARG 378 lone 0 34 - 0 - ?HB3 LEU 73 - HG2 ARG 78 lone 0 34 - 0 - ?HB3 LEU 73 - HB3 GLU 353 lone 0 22 - 0 - ?HB3 LEU 73 - HB3 GLU 53 lone 0 22 - 0 - Peak 2817 from c13no.peaks (0.89, 1.77, 30.22 ppm; 3.99 A): 4 out of 48 assignments used, quality = 0.97: QG2 VAL 77 + HG2 ARG 378 OK 59 97 - 61 - 1729/2.9=6, ~2792=6, 5.7/2789=6, 4.0/2829=6...(26) QG2 VAL 77 + HG2 ARG 78 OK 58 97 - 60 - 7.0=19, 1738/4.9=6, 1729/3.0=6, ~2792=6...(17) QG1 VAL 77 + HG2 ARG 78 OK 58 99 - 58 - 7.0=19, ~2792=6, 4.0/2829=6, 6.4/2816=5...(18) QG1 VAL 77 + HG2 ARG 378 OK 56 99 - 57 - ~2792=6, 5.7/2789=6, 4.0/2829=6, 2786/1.8=5...(25) QD2 LEU 86 - HG2 ARG 378 OK 39 99 - 39 - ~2801=8, 3997/5.2=6, ~2809=6, ~3060=4...(14) QD2 LEU 86 - HG2 ARG 78 OK 38 99 - 38 - ~2801=8, 3997/5.3=6, ~2809=5, ~3060=4...(13) QD2 LEU 118 - HG2 ARG 378 lone 8 85 - 9 - 890/1.8=1 QD2 LEU 118 - HG2 ARG 78 lone 7 85 - 9 - 890/1.8=1 HB3 LEU 96 - HG2 ARG 378 lone 7 73 - 9 - ~3343=1 QG1 VAL 88 - HG2 ARG 378 lone 7 97 - 7 - HB3 LEU 96 - HG2 ARG 78 lone 6 73 - 9 - ~3343=1 QG1 VAL 88 - HG2 ARG 78 lone 6 97 - 7 - QD1 ILE 100 - HB3 GLU 53 lone 6 65 - 9 - 3486/6.6=5, 3485/8.4=2 QD1 ILE 100 - HB3 GLU 353 lone 4 65 - 6 - 3486/7.2=4, ~2079=1 QG2 VAL 77 - HB3 GLU 353 lone 4 73 - 5 - QG1 VAL 77 - HB3 GLU 353 lone 4 76 - 5 - QG2 VAL 77 - HB3 GLU 53 lone 3 73 - 5 - QG1 VAL 77 - HB3 GLU 53 lone 3 76 - 4 - QG2 ILE 100 - HB3 GLU 53 lone 3 77 - 4 - 249/6.6=1 QG2 ILE 100 - HG2 ARG 378 lone 3 100 - 3 - QD2 LEU 118 - HB3 GLU 53 lone 3 60 - 5 - QG2 ILE 100 - HG2 ARG 78 lone 3 100 - 3 - QD2 LEU 118 - HB3 GLU 353 lone 3 60 - 5 - 2079/2.5=1 QG2 ILE 100 - HB3 GLU 353 lone 3 77 - 3 - 2079/2.5=1, 249/7.2=1 HB3 LEU 96 - HB3 GLU 53 lone 3 50 - 5 - 249/6.6=2, 2079/2.5=1 QD1 ILE 100 - HG2 ARG 378 lone 3 90 - 3 - QD2 LEU 86 - HB3 GLU 53 lone 2 76 - 3 - QD1 ILE 100 - HG2 ARG 78 lone 2 90 - 3 - HB3 LEU 96 - HB3 GLU 353 lone 2 50 - 5 - 2079/2.5=2, 249/7.2=1 QD2 LEU 86 - HB3 GLU 353 lone 2 76 - 3 - ?HB3 LEU 73 - HG2 ARG 378 lone 2 100 - 2 - ?HB3 LEU 73 - HG2 ARG 78 lone 2 100 - 2 - QD2 LEU 122 - HG2 ARG 378 lone 2 63 - 3 - QQG VAL 104 - HG2 ARG 378 lone 2 73 - 2 - QD2 LEU 122 - HG2 ARG 78 lone 2 63 - 3 - QQG VAL 104 - HG2 ARG 78 lone 2 73 - 2 - QD1 LEU 122 - HG2 ARG 378 lone 1 65 - 2 - QD1 LEU 122 - HG2 ARG 78 lone 1 65 - 2 - QG1 VAL 88 - HB3 GLU 53 lone 1 72 - 2 - QG1 VAL 88 - HB3 GLU 353 lone 1 72 - 2 - ?HB3 LEU 73 - HB3 GLU 53 lone 1 77 - 1 - ?HB3 LEU 73 - HB3 GLU 353 lone 1 77 - 1 - QQG VAL 104 - HB3 GLU 53 lone 1 50 - 2 - QQG VAL 104 - HB3 GLU 353 lone 1 50 - 1 - QD1 LEU 122 - HB3 GLU 53 lone 0 44 - 1 - QD2 LEU 122 - HB3 GLU 53 lone 0 42 - 1 - QD1 LEU 122 - HB3 GLU 353 lone 0 44 - 1 - QD2 LEU 122 - HB3 GLU 353 lone 0 42 - 1 - Peak 2818 from c13no.peaks (2.76, 1.77, 30.22 ppm; 4.62 A): 2 out of 24 assignments used, quality = 1.00: HD3 ARG 78 + HG2 ARG 78 OK 97 97 - 100 - 3.0=100 HD3 ARG 78 + HG2 ARG 378 OK 91 97 - 94 - 2799/1.8=15, 3.5/2816=14, 2794/3.0=13, 3.0/2814=13...(39) QB TYR 52 - HB3 GLU 53 OK 36 54 - 67 - 6.1=43, ~2088=12, 4.0/803=8, ~2084=6...(12) QB TYR 52 - HB3 GLU 353 OK 27 54 - 50 - ~2088=12, ~2084=6, 800/3.7=5, 4.0/803=5...(17) QB TYR 52 - HG2 ARG 378 OK 22 78 - 28 - 5.3/2790=5, 2793/1.8=3, 6.2/2050=2, 279/2.9=2...(12) QB TYR 52 - HG2 ARG 78 OK 20 78 - 26 - 5.3/2790=5, 2793/1.8=3, 6.2/2050=2, 279/3.0=2...(11) HD3 ARG 78 - HB3 GLU 353 OK 15 73 - 20 - 2810/8.1=4, 3899/3.0=2, 3.0/2814=2, 1.8/2819=2...(6) HB3 TRP 72 - HG2 ARG 378 OK 12 100 - 12 - 2793/1.8=2, 2781/2.9=1, 1021/5.0=1, 279/2.9=1 HD3 ARG 78 - HB3 GLU 53 OK 12 73 - 16 - 3899/3.0=2, 3.0/2814=1, 1.8/2819=1, 2797=1 HB3 TRP 72 - HG2 ARG 78 OK 11 100 - 11 - 2793/1.8=1, 2781/3.0=1, 1021/4.9=1, 279/3.0=1 HA ARG 44 - HG2 ARG 378 poor 7 60 - 12 - ~2834=3 HA ARG 44 - HG2 ARG 78 poor 7 60 - 11 - ~2834=3 QB PRO 40 - HG2 ARG 378 lone 6 68 - 8 - ~2812=2, ~1550=2 QB PRO 40 - HG2 ARG 78 lone 5 68 - 8 - ~2812=2, ~1550=2 HA ARG 44 - HB3 GLU 353 lone 4 40 - 9 - 3899/3.0=2, 1845/4.1=2, 1845/3.7=1 HA ARG 44 - HB3 GLU 53 lone 4 40 - 9 - 3899/3.0=2, 1845/4.7=1, 1845/3.9=1 HB3 TRP 72 - HB3 GLU 53 lone 4 78 - 4 - HB3 TRP 72 - HB3 GLU 353 lone 3 78 - 4 - QB PRO 40 - HB3 GLU 353 lone 2 46 - 5 - QB PRO 40 - HB3 GLU 53 lone 2 46 - 5 - HB2 ASP 37 - HG2 ARG 378 lone 1 57 - 2 - HB2 ASP 37 - HG2 ARG 78 lone 1 57 - 2 - HB2 ASP 37 - HB3 GLU 53 lone 0 38 - 1 - HB2 ASP 37 - HB3 GLU 353 lone 0 38 - 1 - Peak 2819 from c13no.peaks (3.07, 1.77, 30.22 ppm; 4.23 A): 2 out of 20 assignments used, quality = 1.00: HD2 ARG 78 + HG2 ARG 78 OK 100 100 - 100 - 3.0=100 HD2 ARG 78 + HG2 ARG 378 OK 90 100 - 90 - 3.5/2816=12, 2794/3.0=12, 3.0/2814=11, 2805/1.8=11...(37) HE2 LYS 80 - HG2 ARG 378 OK 35 95 - 37 - 2871/2.9=4, 2893/7.6=4, ~2872=3, 1029/5.2=3...(16) HE2 LYS 80 - HG2 ARG 78 OK 31 95 - 33 - 2893/7.7=4, 2871/3.0=4, ~2872=3, 278/3.0=2...(16) HD2 ARG 78 - HB3 GLU 353 OK 12 77 - 15 - 2813/8.1=3, 3.0/2814=2, ~3899=1, 1.8/2818=1 HD2 ARG 66 - HG2 ARG 378 poor 10 81 - 12 - 2794/3.0=1 HD2 ARG 66 - HG2 ARG 78 poor 10 81 - 12 - 2794/3.0=1 HD2 ARG 78 - HB3 GLU 53 poor 9 77 - 12 - 3.0/2814=1, ~3899=1, 1.8/2818=1 HB2 CYS 49 - HG2 ARG 378 lone 9 95 - 9 - 4.1/2829=1, 2007/5.0=1 HB2 CYS 49 - HG2 ARG 78 lone 8 95 - 9 - 4.1/2829=1, 2007/4.9=1 HB3 PHE 92 - HG2 ARG 378 lone 4 89 - 5 - HB3 PHE 92 - HG2 ARG 78 lone 4 89 - 4 - HB2 CYS 49 - HB3 GLU 353 lone 2 69 - 3 - HB2 CYS 49 - HB3 GLU 53 lone 2 69 - 2 - HD2 ARG 66 - HB3 GLU 353 lone 1 56 - 2 - HD2 ARG 66 - HB3 GLU 53 lone 1 56 - 2 - HE2 LYS 80 - HB3 GLU 353 lone 1 69 - 1 - HE2 LYS 80 - HB3 GLU 53 lone 1 69 - 1 - HB3 PHE 92 - HB3 GLU 353 lone 1 63 - 1 - HB3 PHE 92 - HB3 GLU 53 lone 1 63 - 1 - Peak 2820 from c13no.peaks (1.53, 1.70, 32.61 ppm; 3.98 A): 2 out of 16 assignments used, quality = 1.00: HB3 ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 1.8=100 HB3 ARG 78 + HB2 ARG 378 OK 89 100 - 89 - 2782=16, 3.0/2816=13, 3.0/2821=10, 3.0/271=10...(33) QG ARG 108 - HB2 ARG 378 OK 33 100 - 33 - 1286=5, 1201/3.0=3, 2815/2.9=3, 1026/4.0=2...(16) QG ARG 108 - HB2 ARG 78 OK 32 100 - 32 - 1286=5, 1201/3.0=3, 2815/3.0=2, 1026/4.0=2...(16) HG3 ARG 70 - HB2 ARG 378 OK 10 100 - 10 - HB3 LEU 68 - HB2 ARG 378 OK 10 89 - 11 - 2525/4.7=2 HG3 ARG 70 - HB2 ARG 78 lone 10 100 - 10 - HB3 LEU 68 - HB2 ARG 78 poor 9 89 - 10 - 2525/4.6=1 QB ALA 117 - HB2 ARG 378 lone 8 97 - 8 - QB ALA 117 - HB2 ARG 78 lone 7 97 - 7 - HB2 LEU 96 - HB2 ARG 378 lone 7 96 - 7 - 2800/3.6=1 HB2 LEU 96 - HB2 ARG 78 lone 6 96 - 7 - 2800/3.5=1 QB ALA 63 - HB2 ARG 378 lone 4 89 - 4 - 8.4/2828=1 QB ALA 63 - HB2 ARG 78 lone 4 89 - 4 - 8.4/2828=1 ?HB3 LEU 73 - HB2 ARG 378 lone 1 58 - 1 - ?HB3 LEU 73 - HB2 ARG 78 lone 1 58 - 1 - Peak 2821 from c13no.peaks (1.48, 1.70, 32.61 ppm; 4.01 A): 2 out of 10 assignments used, quality = 1.00: HG3 ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 3.0=100 HG3 ARG 78 + HB2 ARG 378 OK 92 100 - 92 - 1.8/2816=16, 2787/3.0=12, 2814/2.9=11, 3.0/2798=10...(44) HB3 LYS 80 - HB2 ARG 378 OK 27 85 - 32 - 2814/2.9=3, 6.9/2827=3, 2898/7.6=3, 1209/3.0=3...(17) HB3 LYS 80 - HB2 ARG 78 OK 24 85 - 28 - 9.0=9, 2814/3.0=3, 1209/3.0=3, 2799/3.5=2...(10) HB3 LEU 118 - HB2 ARG 378 lone 8 95 - 9 - 2799/3.6=1 HB3 LEU 118 - HB2 ARG 78 lone 8 95 - 8 - 2799/3.5=1 HB2 ARG 44 - HB2 ARG 378 lone 4 76 - 5 - 3.9/2780=1 HB2 ARG 44 - HB2 ARG 78 lone 4 76 - 5 - 3.9/2780=1 ?HB3 LEU 73 - HB2 ARG 378 lone 1 66 - 1 - ?HB3 LEU 73 - HB2 ARG 78 lone 1 66 - 1 - Peak 2822 from c13no.peaks (1.78, 1.53, 32.61 ppm; 4.03 A): 4 out of 28 assignments used, quality = 1.00: HG2 ARG 78 + HB3 ARG 78 OK 99 99 - 100 - 3.0=100 HG2 ARG 78 + HB3 ARG 378 OK 92 99 - 93 - 2816/1.8=16, 2815=12, 2814/2.9=11, 2789/3.0=10...(47) QE MET 83 + HB3 ARG 378 OK 58 100 - 58 - 1645=13, 1642/3.6=11, 3.3/2823=6, 3.3/2953=5...(19) QE MET 83 + HB3 ARG 78 OK 57 100 - 57 - 1645=12, 1642/3.5=10, 3.3/2823=5, 3.3/2953=4...(20) HB2 ARG 108 - HB3 ARG 378 OK 28 96 - 29 - 1.8/2782=4, ~1286=3, ~2820=2, 277/1.8=2...(15) HB2 ARG 108 - HB3 ARG 78 OK 28 96 - 29 - 1.8/2782=4, ~1286=3, ~2820=2, 277/1.8=2...(16) QB LEU 84 - HB3 ARG 378 OK 21 83 - 26 - 5.9/1077=3, 6.6/2823=3, 3.3/2824=2, 7.3/1645=2...(9) QB LEU 84 - HB3 ARG 78 OK 21 83 - 25 - 5.9/1077=3, 6.6/2823=3, 3.3/2824=2, 7.3/1645=2...(9) HB2 LEU 86 - HB3 ARG 378 OK 16 97 - 16 - 2791/2.9=1, 2797/3.6=1, ~2786=1, 2804/3.6=1...(6) HB2 LEU 86 - HB3 ARG 78 OK 16 97 - 16 - 2797/3.5=1, 2791/3.0=1, ~2786=1, 2804/3.5=1...(6) HB3 GLU 53 - HB3 ARG 378 OK 12 92 - 13 - 2814/2.9=1 HB3 GLU 53 - HB3 ARG 78 OK 11 92 - 11 - 2814/3.0=1 QB ARG 48 - HB3 ARG 378 lone 8 99 - 8 - 3.9/2824=1, 1993/4.0=1 QB ARG 48 - HB3 ARG 78 lone 8 99 - 8 - HB3 ARG 74 - HB3 ARG 378 lone 7 78 - 9 - 2672/4.0=2, 4.5/2682=1, 7.7/1009=1, 6.1/2676=1 HB3 ARG 74 - HB3 ARG 78 lone 7 78 - 9 - 2672/4.0=1, 4.5/2682=1, 6.1/2676=1 HG3 PRO 109 - HB3 ARG 378 lone 5 65 - 8 - 6.5/2782=1 HG3 PRO 109 - HB3 ARG 78 lone 5 65 - 8 - 6.5/2782=1 HB3 ARG 124 - HB3 ARG 378 lone 3 76 - 5 - HB3 ARG 124 - HB3 ARG 78 lone 3 76 - 4 - HB2 LEU 45 - HB3 ARG 78 lone 3 83 - 4 - HB2 LEU 45 - HB3 ARG 378 lone 3 83 - 3 - HB2 LEU 62 - HB3 ARG 378 lone 2 76 - 3 - HB2 LEU 62 - HB3 ARG 78 lone 2 76 - 3 - HG3 ARG 123 - HB3 ARG 378 lone 2 76 - 3 - HG3 ARG 123 - HB3 ARG 78 lone 2 76 - 3 - HB3 GLU 41 - HB3 ARG 378 lone 2 83 - 2 - HB3 GLU 41 - HB3 ARG 78 lone 2 83 - 2 - Peak 2823 from c13no.peaks (2.60, 1.53, 32.61 ppm; 5.29 A): 5 out of 10 assignments used, quality = 0.89: HG2 MET 83 + HB3 ARG 378 OK 60 97 - 62 - 2780/1.8=13, 3.3/1645=13, 2946=10, 1022/4.0=10...(20) HG2 MET 83 + HB3 ARG 78 OK 59 97 - 61 - 2780/1.8=13, 3.3/1645=12, 2946=10, 1022/4.0=10...(20) HD3 ARG 44 + HB3 ARG 378 OK 13 100 - 13 - 2780/1.8=3, 1799=2, 1022/4.0=1, 1.8/1805=1 HD3 ARG 44 + HB3 ARG 78 OK 13 100 - 13 - 2780/1.8=3, 1799=2, 1022/4.0=1, 1.8/1805=1 HB2 CYS 69 + HB3 ARG 378 OK 10 100 - 10 - 2780/1.8=2, 1022/4.0=1 HB2 CYS 69 - HB3 ARG 78 lone 10 100 - 10 - 2780/1.8=2, 1022/4.0=1 HB3 PHE 50 - HB3 ARG 378 lone 9 98 - 9 - 1022/4.0=2, 2780/1.8=2 HB3 PHE 50 - HB3 ARG 78 lone 9 98 - 9 - 1022/4.0=2, 2780/1.8=2 HB2 PRO 97 - HB3 ARG 378 poor 8 76 - 10 - ~2790=2, 1022/4.0=2, 2780/1.8=2 HB2 PRO 97 - HB3 ARG 78 poor 8 76 - 10 - 1022/4.0=2, ~2790=2, 2780/1.8=2 Peak 2824 from c13no.peaks (8.03, 1.53, 32.61 ppm; 4.77 A): 2 out of 10 assignments used, quality = 1.00: H ARG 78 + HB3 ARG 78 OK 100 100 - 100 - 4.0=100 H ARG 78 + HB3 ARG 378 OK 92 100 - 92 - 298/3.0=16, 3.0/2785=14, 1026=12, 1021/3.6=12...(33) H LEU 84 - HB3 ARG 378 OK 37 87 - 43 - 5.9/1645=6, 5.0/2823=6, 4.6/1077=6, 5.0/2953=5...(18) H LEU 84 - HB3 ARG 78 OK 36 87 - 42 - 5.0/2823=6, 5.9/1645=6, 4.6/1077=6, 5.0/2953=4...(18) H ARG 108 - HB3 ARG 378 OK 26 95 - 28 - 3.9/2782=3, 2826/1.8=3, 2829/2.9=2, 3.0/1277=2...(12) H ARG 108 - HB3 ARG 78 OK 25 95 - 27 - 3.9/2782=3, 2826/1.8=3, 2829/3.0=2, 3.0/1277=2...(12) H CYS 49 - HB3 ARG 378 OK 19 100 - 18 - 2826/1.8=2, 760/3.6=2, 2829/2.9=2, 2837/3.6=2...(6) H CYS 49 - HB3 ARG 78 OK 18 100 - 18 - 2826/1.8=2, 760/3.5=2, 2837/3.5=2, 2829/3.0=2...(6) H ARG 124 - HB3 ARG 378 lone 4 63 - 7 - 1339/1.8=1, ~573=1 H ARG 124 - HB3 ARG 78 lone 4 63 - 6 - 1339/1.8=1, ~573=1 Peak 2825 from c13no.peaks (8.55, 1.53, 32.61 ppm; 5.09 A): 2 out of 8 assignments used, quality = 0.99: H SER 79 + HB3 ARG 78 OK 96 96 - 100 - 4.6=100 H SER 79 + HB3 ARG 378 OK 84 96 - 88 - 2833/2.9=16, 2830/2.9=15, 328/3.0=15, 3.6/2785=15...(29) H GLU 60 - HB3 ARG 378 poor 7 73 - 10 - 4.8/2783=2, 2827/1.8=2, 2838/3.6=1 H GLU 60 - HB3 ARG 78 lone 7 73 - 10 - 4.8/2783=2, 2827/1.8=2, 2838/3.5=1 H GLY 39 - HB3 ARG 378 lone 5 73 - 6 - 642/3.6=2 H GLY 39 - HB3 ARG 78 lone 4 73 - 6 - 642/3.5=2 H GLN 105 - HB3 ARG 378 lone 3 76 - 4 - H GLN 105 - HB3 ARG 78 lone 3 76 - 4 - Peak 2826 from c13no.peaks (8.03, 1.70, 32.61 ppm; 4.66 A): 2 out of 10 assignments used, quality = 1.00: H ARG 78 + HB2 ARG 78 OK 100 100 - 100 - 4.0=100 H ARG 78 + HB2 ARG 378 OK 89 100 - 89 - 298/3.0=15, 3.0/275=13, 1026/1.8=12, 1021/3.6=11...(27) H LEU 84 - HB2 ARG 378 OK 25 87 - 30 - 5.0/2780=6, 2824/1.8=4, 2831/2.9=3, 2829/2.9=2...(13) H LEU 84 - HB2 ARG 78 OK 24 87 - 28 - 5.0/2780=6, 2824/1.8=4, 2829/3.0=2, 2831/3.0=2...(13) H ARG 108 - HB2 ARG 378 OK 24 95 - 25 - 4.3/1286=4, 2824/1.8=3, 3.0/1275=3, 2829/2.9=2...(12) H ARG 108 - HB2 ARG 78 OK 23 95 - 25 - 4.3/1286=3, 2824/1.8=3, 3.0/1275=3, 2829/3.0=2...(11) H CYS 49 - HB2 ARG 378 OK 17 100 - 17 - 2824/1.8=2, 760/3.6=2, 2829/2.9=2, 2837/3.6=2...(6) H CYS 49 - HB2 ARG 78 OK 16 100 - 16 - 2824/1.8=2, 760/3.5=2, 2837/3.5=2, 2829/3.0=2...(6) H ARG 124 - HB2 ARG 378 poor 7 63 - 11 - 4.6/2828=4, 1339=2, 2.9/573=1 H ARG 124 - HB2 ARG 78 poor 6 63 - 10 - 4.6/2828=3, 1339=1, 2.9/573=1 Peak 2827 from c13no.peaks (8.55, 1.70, 32.61 ppm; 5.40 A): 2 out of 8 assignments used, quality = 0.99: H SER 79 + HB2 ARG 78 OK 96 96 - 100 - 4.6=100 H SER 79 + HB2 ARG 378 OK 85 96 - 89 - 2825/1.8=18, 2833/2.9=17, 2830/2.9=16, 3.6/275=16...(22) H GLU 60 - HB2 ARG 378 poor 10 73 - 14 - 4.6/2828=6, 2825/1.8=2, 2838/3.6=1 H GLU 60 - HB2 ARG 78 poor 9 73 - 13 - 4.6/2828=6, 2825/1.8=2, 2838/3.5=1 H GLY 39 - HB2 ARG 378 lone 5 73 - 6 - 642/3.6=2 H GLY 39 - HB2 ARG 78 lone 5 73 - 6 - 642/3.5=2 H GLN 105 - HB2 ARG 378 lone 3 76 - 4 - H GLN 105 - HB2 ARG 78 lone 3 76 - 4 - Peak 2828 from c13no.peaks (7.81, 1.70, 32.61 ppm; 5.50 A): 4 out of 8 assignments used, quality = 0.50: H ALA 61 + HB2 ARG 378 OK 19 76 - 24 - 872/3.0=6, ~1605=3, 2832/2.9=3, 295/4.0=2...(9) H ALA 61 + HB2 ARG 78 OK 17 76 - 22 - 872/3.0=6, ~1605=3, 2832/3.0=3, 295/4.0=2...(8) H ARG 123 + HB2 ARG 378 OK 15 99 - 15 - 609/4.0=3, 2832/2.9=2, 4.6/1339=2 H ARG 123 + HB2 ARG 78 OK 14 99 - 14 - 609/4.0=3, 4.6/1339=2, 2832/3.0=2 H LEU 118 - HB2 ARG 378 lone 5 81 - 6 - 3.9/2821=1, ~527=1 H LEU 118 - HB2 ARG 78 lone 5 81 - 5 - 3.9/2821=1, ~527=1 H GLU 114 - HB2 ARG 378 lone 2 89 - 2 - H GLU 114 - HB2 ARG 78 lone 2 89 - 2 - Peak 2829 from c13no.peaks (8.03, 1.77, 30.22 ppm; 4.43 A): 2 out of 20 assignments used, quality = 0.99: H ARG 78 + HG2 ARG 78 OK 92 100 - 92 - 4.9=73, 4.0/2816=15, 2831/1.8=11, 1026/3.0=11...(16) H ARG 78 + HG2 ARG 378 OK 89 100 - 89 - 3.0/2789=13, 4.0/2816=12, 1021/3.0=11, 298/4.1=11...(33) H LEU 84 - HG2 ARG 378 OK 24 87 - 28 - 2824/2.9=3, 2831/1.8=3, 2826/2.9=2, 2835/3.0=2...(11) H ARG 108 - HG2 ARG 378 OK 23 95 - 25 - 3.9/2816=2, 4.3/2815=2, 2826/2.9=2, 1249=2...(9) H LEU 84 - HG2 ARG 78 OK 23 87 - 26 - 2824/3.0=3, 2831/1.8=3, 2835/3.0=2, 2826/3.0=2...(11) H ARG 108 - HG2 ARG 78 OK 22 95 - 24 - 3.9/2816=2, 4.3/2815=2, 2826/3.0=2, 1249=2...(10) H CYS 49 - HG2 ARG 378 OK 17 100 - 17 - 760/3.0=2, 2831/1.8=2, 2837/3.0=2, 2826/2.9=2 H CYS 49 - HG2 ARG 78 OK 16 100 - 15 - 760/3.0=2, 2831/1.8=2, 2837/3.0=2, 2824/3.0=1 H ARG 78 - HB3 GLU 353 lone 6 78 - 8 - 3.0/2789=1, 4.9/2814=1 H ARG 78 - HB3 GLU 53 lone 6 78 - 7 - 3.0/2789=1 H ARG 124 - HG2 ARG 378 lone 3 63 - 5 - 1339/2.9=1 H ARG 124 - HG2 ARG 78 lone 3 63 - 5 - 1339/3.0=1 H CYS 49 - HB3 GLU 353 lone 2 78 - 3 - H CYS 49 - HB3 GLU 53 lone 2 78 - 3 - H ARG 108 - HB3 GLU 353 lone 1 69 - 2 - H ARG 108 - HB3 GLU 53 lone 1 69 - 2 - H LEU 84 - HB3 GLU 353 lone 1 62 - 2 - H LEU 84 - HB3 GLU 53 lone 1 62 - 2 - H ARG 124 - HB3 GLU 353 lone 1 42 - 1 - H ARG 124 - HB3 GLU 53 lone 0 42 - 1 - Peak 2830 from c13no.peaks (8.55, 1.77, 30.22 ppm; 4.48 A): 2 out of 16 assignments used, quality = 0.96: H SER 79 + HG2 ARG 78 OK 84 96 - 87 - 5.3=60, 328/4.2=19, 2833/1.8=17, 4.6/2816=14...(16) H SER 79 + HG2 ARG 378 OK 76 96 - 80 - 2833/1.8=15, 3.6/2789=12, 1030/3.0=11, 2825/2.9=11...(28) H SER 79 - HB3 GLU 353 lone 5 71 - 7 - 3.6/2789=1 H SER 79 - HB3 GLU 53 lone 5 71 - 7 - 3.6/2789=1 H GLY 39 - HG2 ARG 378 lone 4 73 - 6 - 642/3.0=1 H GLU 60 - HG2 ARG 378 lone 4 73 - 6 - 2827/2.9=1 H GLY 39 - HG2 ARG 78 lone 4 73 - 5 - 642/3.0=1 H GLU 60 - HG2 ARG 78 lone 4 73 - 5 - 2827/3.0=1 H GLU 60 - HB3 GLU 353 lone 3 50 - 7 - 864/7.3=2 H GLU 60 - HB3 GLU 53 lone 3 50 - 6 - 864/7.3=2 H GLN 105 - HG2 ARG 378 lone 2 76 - 3 - H GLN 105 - HG2 ARG 78 lone 2 76 - 3 - H GLY 39 - HB3 GLU 353 lone 2 50 - 4 - H GLY 39 - HB3 GLU 53 lone 2 50 - 3 - H GLN 105 - HB3 GLU 53 lone 1 52 - 1 - H GLN 105 - HB3 GLU 353 lone 1 52 - 1 - Peak 2831 from c13no.peaks (8.04, 1.48, 30.22 ppm; 4.62 A): 2 out of 10 assignments used, quality = 0.99: H ARG 78 + HG3 ARG 78 OK 90 96 - 95 - 4.9=83, 3.0/1209=14, 4.6/2833=12, 1026/3.0=11...(18) H ARG 78 + HG3 ARG 378 OK 86 96 - 90 - 3.0/2787=16, 1021/3.0=12, 298/4.1=11, 2829/1.8=11...(31) H LEU 84 - HG3 ARG 378 OK 23 98 - 23 - 2824/2.9=3, 2829/1.8=3, 2835/3.0=3, 2826/2.9=2...(9) H LEU 84 - HG3 ARG 78 OK 21 98 - 22 - 2824/3.0=3, 2829/1.8=3, 2835/3.0=2, 2826/3.0=2...(9) H ARG 108 - HG3 ARG 378 OK 16 78 - 20 - 2829/1.8=3, 2826/2.9=2, 2824/2.9=2, 2837/3.0=2...(9) H CYS 49 - HG3 ARG 378 OK 15 97 - 15 - 2829/1.8=2, 760/3.0=2, 2837/3.0=2, 2826/2.9=2 H ARG 108 - HG3 ARG 78 OK 15 78 - 19 - 2829/1.8=3, 2826/3.0=2, 2824/3.0=2, 2837/3.0=2...(8) H CYS 49 - HG3 ARG 78 OK 13 97 - 14 - 760/3.0=2, 2829/1.8=2, 2837/3.0=2, 2824/3.0=1 H GLY 106 - HG3 ARG 378 lone 1 63 - 2 - H GLY 106 - HG3 ARG 78 lone 1 63 - 2 - Peak 2832 from c13no.peaks (7.79, 1.48, 30.22 ppm; 5.50 A): 3 out of 8 assignments used, quality = 0.92: H VAL 77 + HG3 ARG 378 OK 70 93 - 75 - 295/5.0=14, 5.8/2787=13, 3.9/2792=12, 4.7/2831=10...(19) H VAL 77 + HG3 ARG 78 OK 65 93 - 70 - 7.9=33, 295/4.9=13, 3.9/2792=11, 5.8/1209=11...(10) H ALA 61 + HG3 ARG 378 OK 27 99 - 27 - 872/4.1=7, 2828/2.9=6, 295/5.0=3, 2772/7.0=2...(10) H ALA 61 - HG3 ARG 78 OK 23 99 - 23 - 872/4.2=6, 2828/3.0=6, 295/4.9=3, 2772/7.2=2...(9) H ARG 123 - HG3 ARG 378 OK 15 98 - 16 - 2828/2.9=5, 609/5.0=3, 2772/7.0=1, 1737/7.1=1 H ARG 123 - HG3 ARG 78 OK 13 98 - 13 - 2828/3.0=5, 609/4.9=3, 1737/7.0=1, 2772/7.2=1 H GLY 94 - HG3 ARG 378 lone 4 83 - 4 - H GLY 94 - HG3 ARG 78 lone 3 83 - 3 - Peak 2833 from c13no.peaks (8.54, 1.48, 30.22 ppm; 4.99 A): 2 out of 2 assignments used, quality = 0.99: H SER 79 + HG3 ARG 78 OK 95 100 - 95 - 5.3=83, 328/4.2=23, 2830/1.8=18, 1030/3.0=14...(20) H SER 79 + HG3 ARG 378 OK 85 100 - 85 - 3.6/2787=16, 2830/1.8=16, 1030/3.0=14, 2825/2.9=13...(26) Peak 2834 from c13no.peaks (8.43, 1.48, 30.22 ppm; 5.22 A): 4 out of 6 assignments used, quality = 0.46: H GLU 53 + HG3 ARG 378 OK 19 89 - 21 - 6.9/2788=8, 4.0/2793=3, 800/3.0=2, 3.9/2814=2...(8) H GLU 53 + HG3 ARG 78 OK 18 89 - 20 - 6.9/2788=8, 4.0/2793=3, 800/3.0=2, 3.9/2814=1...(7) H ARG 44 + HG3 ARG 378 OK 11 99 - 10 - 710=2 H ARG 44 + HG3 ARG 78 OK 10 99 - 10 - 710=2 H GLU 54 - HG3 ARG 378 lone 8 99 - 8 - 6.4/2793=2, 710=2, 4.7/2814=1 H GLU 54 - HG3 ARG 78 lone 7 99 - 7 - 6.4/2793=2, 710=2, 4.7/2814=1 Peak 2835 from c13no.peaks (8.04, 3.06, 43.48 ppm; 5.47 A): 2 out of 30 assignments used, quality = 0.99: H ARG 78 + HD2 ARG 78 OK 88 96 - 92 - 6.1=72, 1021/1.8=16, 2831/3.0=13, 1026/3.5=12...(21) H ARG 78 + HD2 ARG 378 OK 88 96 - 92 - 1021/1.8=18, 1020=14, 298/4.8=13, 2831/3.0=13...(30) H LEU 84 - HD2 ARG 378 OK 44 98 - 45 - 5.9/1642=10, 4.6/1067=8, 2837/1.8=4, 2824/3.6=4...(15) H LEU 84 - HD2 ARG 78 OK 42 98 - 43 - 5.9/1642=10, 4.6/1067=7, 2837/1.8=4, 2824/3.5=4...(15) H CYS 49 - HD2 ARG 378 OK 25 97 - 26 - 2837/1.8=3, 760=2, 2831/3.0=2, 2829/3.0=2...(9) H CYS 49 - HD2 ARG 78 OK 24 97 - 25 - 2837/1.8=3, 760=2, 2831/3.0=2, 2829/3.0=2...(9) H ARG 108 - HD2 ARG 378 OK 19 78 - 25 - 2829/3.0=3, 2837/1.8=3, 2826/3.6=3, 3.9/2807=3...(9) H ARG 108 - HD2 ARG 78 OK 19 78 - 24 - 2829/3.0=3, 2837/1.8=3, 2826/3.5=3, 3.9/2807=3...(9) H ARG 78 - HD2 ARG 366 poor 8 61 - 13 - 4.6/2839=2, 1020=1, 7.1/1039=1, 3.0/273=1 H ARG 78 - HD2 ARG 66 poor 8 61 - 13 - 4.6/2839=2, 7.1/1039=1, 1020=1, 3.0/273=1 H ARG 78 - HD3 ARG 366 poor 7 63 - 11 - 4.6/2839=1, 1020/1.8=1 H ARG 78 - HD3 ARG 66 poor 7 63 - 10 - 4.6/2839=1, 1020/1.8=1, 4.0/2784=1 H CYS 49 - HD3 ARG 366 lone 6 65 - 10 - 7.1/298=2, 4.6/743=2, 6.9/60=1, 7.9/63=1 H CYS 49 - HD3 ARG 66 lone 6 65 - 10 - 7.1/298=2, 4.6/743=2, 6.9/60=1 H LEU 84 - HD2 ARG 366 lone 4 64 - 6 - H LEU 84 - HD2 ARG 66 lone 4 64 - 6 - H LEU 84 - HD3 ARG 366 lone 4 67 - 6 - H LEU 84 - HD3 ARG 66 lone 4 67 - 6 - H CYS 49 - HD2 ARG 366 lone 3 62 - 4 - 4.6/773=1 H CYS 49 - HD2 ARG 66 lone 3 62 - 4 - 4.6/773=1 H GLY 106 - HD2 ARG 378 lone 2 63 - 3 - H GLY 106 - HD2 ARG 78 lone 2 63 - 3 - H ARG 108 - HD3 ARG 366 lone 1 48 - 2 - H ARG 108 - HD3 ARG 66 lone 1 48 - 2 - H ARG 108 - HD2 ARG 366 lone 1 46 - 2 - H ARG 108 - HD2 ARG 66 lone 1 46 - 2 - H GLY 106 - HD3 ARG 366 lone 1 37 - 2 - H GLY 106 - HD3 ARG 66 lone 1 37 - 2 - H GLY 106 - HD2 ARG 366 lone 1 36 - 2 - H GLY 106 - HD2 ARG 66 lone 1 36 - 2 - Peak 2836 from c13no.peaks (7.86, 3.06, 43.48 ppm; 5.50 A): 5 out of 42 assignments used, quality = 0.86: H GLN 82 + HD2 ARG 378 OK 47 99 - 47 - 340/6.3=11, 4.6/1067=8, 7.9/1642=6, 1060/3.6=4...(19) H GLN 82 + HD2 ARG 78 OK 44 99 - 45 - 340/6.4=10, 4.6/1067=7, 7.9/1642=6, 4.6/1044=4...(19) H GLU 85 + HD2 ARG 378 OK 29 90 - 32 - 7.3/2809=6, 8.4/1642=5, 7.6/1067=4, 322/6.3=3...(12) H GLU 85 + HD2 ARG 78 OK 28 90 - 31 - 7.3/2809=6, 8.4/1642=5, 7.6/1067=4, 322/6.4=3...(12) H GLN 82 + HD2 ARG 366 OK 10 66 - 15 - 1054=3, 6.8/285=2, 4.6/1044=1, 7.6/290=1...(6) H GLN 82 - HD2 ARG 66 poor 10 66 - 15 - 1054=3, 6.8/285=2, 4.6/1044=1, 7.6/290=1...(6) H GLN 82 - HD3 ARG 366 poor 9 68 - 13 - 1054/1.8=4, 4.6/1044=1 H GLN 82 - HD3 ARG 66 poor 8 68 - 12 - 1054/1.8=4, 4.6/1044=1 H LEU 118 - HD2 ARG 378 lone 7 76 - 9 - 4.6/1306=2, 3.9/2805=1, ~527=1 H LEU 118 - HD2 ARG 78 lone 7 76 - 9 - 4.6/1306=2, 3.9/2805=1 H ALA 43 - HD3 ARG 366 lone 7 71 - 9 - ~1626=4 H ALA 43 - HD3 ARG 66 lone 6 71 - 9 - ~1626=4 H ALA 43 - HD2 ARG 378 lone 6 100 - 6 - 698/3.0=1, 740/2813=1 H ALA 43 - HD2 ARG 366 lone 6 68 - 9 - ~1626=4 H ALA 43 - HD2 ARG 78 lone 6 100 - 6 - 698/3.0=1 H ALA 43 - HD2 ARG 66 lone 6 68 - 9 - ~1626=4 H GLU 85 - HD2 ARG 366 lone 5 56 - 9 - 7.3/3060=1 H GLU 85 - HD2 ARG 66 lone 5 56 - 9 - 7.3/3060=1 H GLU 85 - HD3 ARG 366 lone 5 58 - 8 - 7.3/2809=1 H GLU 85 - HD3 ARG 66 lone 4 58 - 8 - 7.3/2809=1 HE21 GLN 71 - HD2 ARG 378 lone 4 99 - 4 - 322/6.3=1 HE21 GLN 71 - HD2 ARG 78 lone 4 99 - 4 - H ALA 42 - HD2 ARG 378 lone 3 85 - 4 - H ALA 42 - HD2 ARG 78 lone 3 85 - 4 - HE21 GLN 71 - HD3 ARG 366 lone 3 68 - 4 - 279/7.7=2 HE21 GLN 71 - HD2 ARG 366 lone 3 66 - 4 - 279/7.7=2 HE21 GLN 71 - HD3 ARG 66 lone 3 68 - 4 - 279/7.8=2 HE21 GLN 71 - HD2 ARG 66 lone 2 66 - 4 - 279/7.8=2 H GLU 114 - HD3 ARG 366 lone 2 39 - 6 - ~2418=1, 1279/8.6=1 H GLU 114 - HD3 ARG 66 lone 2 39 - 6 - 1279/8.4=1, ~2418=1 H GLU 114 - HD2 ARG 366 lone 2 37 - 6 - ~2418=1, 1279/8.6=1 H GLU 114 - HD2 ARG 66 lone 2 37 - 6 - 1279/8.4=1, ~2418=1 H LEU 118 - HD2 ARG 366 lone 2 44 - 4 - 4.6/1306=1 H LEU 118 - HD2 ARG 66 lone 2 44 - 4 - 4.6/1306=1 H GLU 114 - HD2 ARG 378 lone 1 65 - 2 - H GLU 114 - HD2 ARG 78 lone 1 65 - 2 - H LEU 118 - HD3 ARG 366 lone 1 46 - 2 - H LEU 118 - HD3 ARG 66 lone 1 46 - 2 - H ALA 42 - HD3 ARG 366 lone 1 53 - 2 - H ALA 42 - HD3 ARG 66 lone 1 53 - 2 - H ALA 42 - HD2 ARG 366 lone 1 51 - 2 - H ALA 42 - HD2 ARG 66 lone 1 51 - 2 - Peak 2837 from c13no.peaks (8.04, 2.77, 43.48 ppm; 5.50 A): 2 out of 10 assignments used, quality = 0.99: H ARG 78 + HD3 ARG 378 OK 89 96 - 93 - 1021=18, 1020/1.8=13, 4.0/2798=13, 298/4.8=13...(27) H ARG 78 + HD3 ARG 78 OK 88 96 - 92 - 6.1=74, 2831/3.0=14, 1020/1.8=12, 1026/3.5=12...(19) H LEU 84 - HD3 ARG 378 OK 31 98 - 32 - 3.6/2812=8, 2835/1.8=4, 2824/3.6=4, 2831/3.0=3...(10) H LEU 84 - HD3 ARG 78 OK 30 98 - 31 - 3.6/2812=7, 2835/1.8=4, 2824/3.5=4, 2831/3.0=3...(10) H CYS 49 - HD3 ARG 378 OK 26 97 - 26 - 7.9/1976=3, 4.6/745=3, 760/1.8=2, 2831/3.0=2...(11) H CYS 49 - HD3 ARG 78 OK 25 97 - 25 - 7.9/1976=3, 4.6/745=3, 760/1.8=2, 2831/3.0=2...(11) H ARG 108 - HD3 ARG 378 OK 23 78 - 29 - 4.8/2812=4, 3.9/2798=4, 4.3/2800=3, 2829/3.0=3...(10) H ARG 108 - HD3 ARG 78 OK 22 78 - 28 - 4.8/2812=4, 3.9/2798=3, 4.3/2800=3, 2829/3.0=3...(10) H GLY 106 - HD3 ARG 378 lone 2 63 - 3 - H GLY 106 - HD3 ARG 78 lone 2 63 - 3 - Peak 2838 from c13no.peaks (8.55, 2.77, 43.48 ppm; 5.50 A): 2 out of 8 assignments used, quality = 0.98: H SER 79 + HD3 ARG 78 OK 86 96 - 90 - 6.4=64, 328/4.9=22, 2833/3.0=20, 2830/3.0=18...(20) H SER 79 + HD3 ARG 378 OK 85 96 - 89 - 2833/3.0=18, 1030=17, 2830/3.0=16, 2825/3.6=14...(24) H GLY 39 - HD3 ARG 378 OK 12 73 - 16 - 4.8/2812=4, 642=3, 4.8/1552=2 H GLY 39 - HD3 ARG 78 OK 12 73 - 16 - 4.8/2812=4, 642=3, 4.8/1552=1 H GLU 60 - HD3 ARG 378 poor 8 73 - 11 - 6.8/847=3, 2827/3.6=2, 5.6/1602=1, 2825/3.6=1 H GLU 60 - HD3 ARG 78 poor 8 73 - 11 - 6.8/847=3, 2827/3.5=1, 5.6/1602=1, 2825/3.5=1 H GLN 105 - HD3 ARG 378 lone 4 76 - 5 - H GLN 105 - HD3 ARG 78 lone 3 76 - 4 - Peak 2839 from c13no.peaks (8.55, 3.06, 43.48 ppm; 5.50 A): 2 out of 24 assignments used, quality = 0.98: H SER 79 + HD2 ARG 78 OK 88 96 - 92 - 6.4=64, 328/4.9=22, 2833/3.0=20, 2830/3.0=18...(26) H SER 79 + HD2 ARG 378 OK 85 96 - 89 - 2833/3.0=18, 1030/1.8=17, 2830/3.0=16, 2825/3.6=14...(32) H SER 79 - HD2 ARG 366 OK 18 61 - 29 - 1033/3.2=6, 1029=2, 4.6/1039=2, 217/6.2=2...(8) H SER 79 - HD2 ARG 66 OK 17 61 - 28 - 1033/3.3=6, 1029=2, 4.6/1039=2, 6.4/285=2...(9) H SER 79 - HD3 ARG 366 OK 13 63 - 21 - 1033/3.2=6, 1029/1.8=2, 217/6.2=2, 1029=1 H SER 79 - HD3 ARG 66 OK 13 63 - 20 - 1033/3.3=6, 1029/1.8=2, 217/6.4=2, 1029=1 H GLY 39 - HD2 ARG 378 lone 7 73 - 9 - 642/1.8=2 H GLY 39 - HD2 ARG 78 lone 6 73 - 9 - 642/1.8=2 H GLU 60 - HD2 ARG 378 lone 5 73 - 7 - 2827/3.6=2, 2838/1.8=2, 2825/3.6=1 H GLU 60 - HD2 ARG 78 lone 5 73 - 7 - 2838/1.8=1, 2827/3.5=1, 2825/3.5=1 H GLN 105 - HD2 ARG 378 lone 3 76 - 4 - H GLN 105 - HD2 ARG 78 lone 3 76 - 4 - H GLN 105 - HD3 ARG 366 lone 2 46 - 3 - H GLU 60 - HD3 ARG 366 lone 2 45 - 3 - H GLU 60 - HD3 ARG 66 lone 1 45 - 3 - H GLU 60 - HD2 ARG 366 lone 1 43 - 3 - H GLU 60 - HD2 ARG 66 lone 1 43 - 3 - H GLN 105 - HD3 ARG 66 lone 1 46 - 3 - H GLN 105 - HD2 ARG 366 lone 1 44 - 3 - H GLN 105 - HD2 ARG 66 lone 1 44 - 3 - H GLY 39 - HD3 ARG 366 lone 1 45 - 2 - H GLY 39 - HD2 ARG 366 lone 1 43 - 2 - H GLY 39 - HD3 ARG 66 lone 1 45 - 2 - H GLY 39 - HD2 ARG 66 lone 1 43 - 2 - Peak 2841 from c13no.peaks (4.45, 4.00, 65.81 ppm; 3.52 A): 2 out of 16 assignments used, quality = 1.00: HB2 SER 79 + HB3 SER 79 OK 100 100 - 100 - 1.8=100 HA SER 79 + HB3 SER 79 OK 100 100 - 100 - 3.0=100 HA SER 79 - HB3 SER 379 OK 36 100 - 36 - 2.9/2847=7, 2843=7, 3.6/2845=6, 3.0/2842=4...(12) HB2 SER 79 - HB3 SER 379 OK 32 100 - 32 - 2842=6, 4.0/2847=6, 4.5/2845=5, 3.0/2843=5...(10) HA VAL 77 - HB3 SER 79 OK 15 73 - 20 - 8.8=7, 3.6/301=3, 6.8/326=3, 3.2/1735=2...(6) HA VAL 77 - HB3 SER 379 OK 13 73 - 18 - 3.6/301=3, 6.8/2847=3, 3.2/1735=2, 3.0/304=2...(6) HA PRO 109 - HB3 SER 379 lone 4 95 - 4 - HA PRO 109 - HB3 SER 79 lone 3 95 - 4 - HA PHE 47 - HB3 SER 379 lone 3 83 - 3 - HA PHE 47 - HB3 SER 79 lone 2 83 - 3 - HA PRO 126 - HB3 SER 379 lone 2 96 - 2 - HA PRO 126 - HB3 SER 79 lone 2 96 - 2 - HA GLU 41 - HB3 SER 379 lone 1 89 - 1 - HA GLU 41 - HB3 SER 79 lone 1 89 - 1 - HA2 GLY 57 - HB3 SER 379 lone 1 68 - 1 - HA2 GLY 57 - HB3 SER 79 lone 1 68 - 1 - Peak 2842 from c13no.peaks (4.00, 4.45, 65.81 ppm; 4.06 A): 1 out of 18 assignments used, quality = 0.99: HB3 SER 79 + HB2 SER 79 OK 99 99 - 100 - 1.8=100 HB3 SER 79 - HB2 SER 379 OK 38 99 - 38 - 2847/4.0=8, 2845/4.4=7, 2843/3.0=6, 2841=5...(11) HD2 PRO 75 - HB2 SER 379 lone 7 100 - 7 - 301/7.1=1, 1735/7.9=1, 2843/3.0=1 HD2 PRO 75 - HB2 SER 79 lone 6 100 - 6 - HA PHE 92 - HB2 SER 379 lone 5 97 - 6 - HA PHE 92 - HB2 SER 79 lone 5 97 - 5 - HA ARG 46 - HB2 SER 379 lone 4 76 - 5 - HA ILE 100 - HB2 SER 379 lone 4 99 - 4 - HA ARG 46 - HB2 SER 79 lone 4 76 - 5 - HA ILE 100 - HB2 SER 79 lone 4 99 - 4 - HB3 SER 111 - HB2 SER 379 lone 4 97 - 4 - HB3 SER 111 - HB2 SER 79 lone 4 97 - 4 - HA PRO 112 - HB2 SER 379 lone 3 73 - 4 - HA PRO 112 - HB2 SER 79 lone 3 73 - 4 - HA GLN 71 - HB2 SER 379 lone 2 71 - 2 - HA GLN 71 - HB2 SER 79 lone 2 71 - 2 - QA GLY 121 - HB2 SER 379 lone 1 65 - 1 - QA GLY 121 - HB2 SER 79 lone 1 65 - 1 - Peak 2843 from c13no.peaks (4.00, 4.45, 56.67 ppm; 4.02 A): 1 out of 18 assignments used, quality = 0.99: HB3 SER 79 + HA SER 79 OK 99 99 - 100 - 3.0=100 HB3 SER 79 - HA SER 379 OK 43 99 - 43 - 2847/2.9=10, 2845/3.6=8, 2842/3.0=6, 2841=6...(13) HD2 PRO 75 - HA SER 379 lone 8 100 - 8 - 301/6.1=2, 1735/7.8=1, 2842/3.0=1, 326/2.9=1 HD2 PRO 75 - HA SER 79 lone 7 100 - 7 - 301/5.8=1 HA PHE 92 - HA SER 379 lone 6 97 - 6 - 326/2.9=1 HA PHE 92 - HA SER 79 lone 6 97 - 6 - HA ILE 100 - HA SER 379 lone 4 99 - 4 - HA ARG 46 - HA SER 379 lone 4 76 - 5 - HA ILE 100 - HA SER 79 lone 4 99 - 4 - HA ARG 46 - HA SER 79 lone 4 76 - 5 - HB3 SER 111 - HA SER 379 lone 4 97 - 4 - HB3 SER 111 - HA SER 79 lone 4 97 - 4 - HA PRO 112 - HA SER 379 lone 3 73 - 5 - HA PRO 112 - HA SER 79 lone 3 73 - 5 - HA GLN 71 - HA SER 379 lone 2 71 - 3 - HA GLN 71 - HA SER 79 lone 2 71 - 2 - QA GLY 121 - HA SER 379 lone 1 65 - 1 - QA GLY 121 - HA SER 79 lone 1 65 - 1 - Peak 2845 from c13no.peaks (9.11, 4.00, 65.81 ppm; 5.21 A): 2 out of 2 assignments used, quality = 0.99: H LYS 80 + HB3 SER 79 OK 96 96 - 100 - 4.5=100 H LYS 80 + HB3 SER 379 OK 68 96 - 71 - 4.7/2846=13, 332=12, 4.6/2847=12, 323/4.0=10...(18) Peak 2846 from c13no.peaks (8.71, 4.00, 65.81 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.92: H GLU 81 + HB3 SER 379 OK 71 99 - 72 - 334/4.4=17, 4.7/2845=12, 2900/6.1=11, 344/3.0=9...(17) H GLU 81 + HB3 SER 79 OK 71 99 - 71 - 8.0=31, 334/4.5=18, 344/3.0=10, 344/1.8=9...(13) Peak 2847 from c13no.peaks (8.55, 4.00, 65.81 ppm; 4.49 A): 2 out of 8 assignments used, quality = 1.00: H SER 79 + HB3 SER 79 OK 99 99 - 100 - 4.0=100 H SER 79 + HB3 SER 379 OK 66 99 - 67 - 326=11, 323/4.4=9, 4.6/2845=8, 2.9/2843=7...(23) H GLU 60 - HB3 SER 379 lone 1 57 - 2 - H GLN 105 - HB3 SER 379 lone 1 60 - 2 - H GLU 60 - HB3 SER 79 lone 1 57 - 2 - H GLN 105 - HB3 SER 79 lone 1 60 - 2 - H GLY 39 - HB3 SER 379 lone 1 57 - 2 - H GLY 39 - HB3 SER 79 lone 1 57 - 2 - Peak 2848 from c13no.peaks (1.17, 1.50, 33.50 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 80 + HB3 LYS 380 OK 94 100 - 94 - 2884=17, 2859/1.8=12, 3.0/2886=12, 1.8/2887=12...(40) ?HB3 LEU 73 - HB3 LYS 380 OK 28 97 - 29 - 2859/1.8=5, 730/3.0=4, 2885/3.0=4, 2852/3.3=4...(8) ?HB3 LEU 73 - HB3 LYS 80 OK 26 97 - 27 - 2859/1.8=4, 2885/3.0=4, 730/3.0=4, 2852/3.3=4...(8) HG13 ILE 100 - HB3 LYS 380 OK 18 100 - 17 - 2859/1.8=2, 3480/3.0=2, 2885/3.0=2, 2852/3.3=2...(8) HG13 ILE 100 - HB3 LYS 80 OK 17 100 - 17 - 2859/1.8=2, 3480/3.0=2, 2885/3.0=2, 2852/3.3=2...(8) Peak 2849 from c13no.peaks (0.74, 1.50, 33.50 ppm; 4.84 A): 6 out of 12 assignments used, quality = 0.90: QD2 LEU 45 + HB3 LYS 380 OK 44 96 - 47 - 2860/1.8=7, 2853/3.3=5, 2.1/2887=5, 2861/3.0=4...(18) QD2 LEU 45 + HB3 LYS 80 OK 44 96 - 46 - 2860/1.8=6, 2853/3.3=5, 2.1/2887=5, 2861/3.0=4...(18) QD1 LEU 84 + HB3 LYS 380 OK 31 100 - 31 - 2861/3.0=5, 2860/1.8=5, 1046/4.6=4, 2853/3.3=4...(11) QD1 LEU 84 + HB3 LYS 80 OK 30 100 - 30 - 2861/3.0=5, 1046/4.4=4, 2860/1.8=4, 2853/3.3=3...(11) QD1 LEU 65 + HB3 LYS 380 OK 18 96 - 18 - 2860/1.8=3, 2861/3.0=3, 5.8/2850=2, 2853/3.3=2...(6) QD1 LEU 65 + HB3 LYS 80 OK 17 96 - 18 - 2860/1.8=3, 2861/3.0=3, 5.8/2850=2, 2853/3.3=2...(6) QD2 LEU 89 - HB3 LYS 380 OK 15 100 - 15 - 2860/1.8=2, 2853/3.3=2, 2861/3.0=2, 1046/4.6=1 QD1 LEU 87 - HB3 LYS 380 OK 15 100 - 15 - 2860/1.8=2, 2853/3.3=2, 2861/3.0=2, ~2882=2...(6) ?HB3 LEU 73 - HB3 LYS 380 OK 15 95 - 16 - 1046/4.6=3, 2861/3.0=3, 2860/1.8=3, 2853/3.3=2 QD2 LEU 89 - HB3 LYS 80 OK 15 100 - 15 - 2860/1.8=2, 2853/3.3=2, 2861/3.0=2, 1046/4.4=1 QD1 LEU 87 - HB3 LYS 80 OK 15 100 - 15 - 2860/1.8=2, 2853/3.3=2, 2861/3.0=2, ~2882=2...(6) ?HB3 LEU 73 - HB3 LYS 80 OK 15 95 - 15 - 1046/4.4=3, 2860/1.8=3, 2861/3.0=3, 2853/3.3=2...(6) Peak 2850 from c13no.peaks (1.88, 1.50, 33.50 ppm; 3.55 A): 2 out of 14 assignments used, quality = 1.00: HB2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 1.8=100 HB2 LYS 80 + HB3 LYS 380 OK 88 100 - 88 - 2886=17, 3.0/2884=9, ~2886=8, 282/3.0=8...(43) QB ARG 66 - HB3 LYS 380 OK 21 90 - 24 - 282/3.0=2, 2.5/739=2, ~2410=1, 3.3/2857=1...(9) QB ARG 66 - HB3 LYS 80 OK 21 90 - 23 - 282/3.0=2, 2.5/739=1, ~2410=1, 3.3/2857=1...(8) HB3 PRO 109 - HB3 LYS 380 lone 9 98 - 9 - ~2879=1 HB3 PRO 109 - HB3 LYS 80 lone 9 98 - 9 - ~2879=1 QB ALA 61 - HB3 LYS 80 lone 4 90 - 4 - HG LEU 96 - HB3 LYS 380 lone 4 100 - 4 - HG LEU 96 - HB3 LYS 80 lone 4 100 - 4 - QB ALA 61 - HB3 LYS 380 lone 3 90 - 4 - HB2 ARG 124 - HB3 LYS 80 lone 1 83 - 1 - HB2 ARG 124 - HB3 LYS 380 lone 1 83 - 1 - HB2 LEU 122 - HB3 LYS 380 lone 1 60 - 1 - HB2 LEU 122 - HB3 LYS 80 lone 1 60 - 1 - Peak 2851 from c13no.peaks (1.76, 1.50, 33.50 ppm; 3.60 A): 3 out of 30 assignments used, quality = 0.95: QD LYS 80 + HB3 LYS 80 OK 76 76 - 100 - 3.3=100 QD LYS 80 + HB3 LYS 380 OK 69 76 - 91 - 2.5/2884=10, 3.3/2886=9, 2.5/2887=8, 2.5/2858=8...(55) HG2 ARG 78 + HB3 LYS 380 OK 33 100 - 33 - 2814=4, 2830/6.9=3, 7.7/2898=2, ~2886=2...(16) HG2 ARG 78 - HB3 LYS 80 OK 29 100 - 29 - 2816/9.0=3, 2814=3, 2830/6.9=3, 3.0/2799=2...(12) HB2 LEU 45 - HB3 LYS 380 OK 27 98 - 27 - 3.1/2849=3, 3.0/2887=3, ~2860=2, ~288=2...(10) HB2 LEU 45 - HB3 LYS 80 OK 26 98 - 27 - 3.1/2849=3, 3.0/2887=3, ~2860=2, ~288=2...(10) QE MET 83 - HB3 LYS 80 OK 26 98 - 26 - 1649/4.4=7, 1650/4.0=7, 1639/3.0=5, 1645/9.0=2...(7) QE MET 83 - HB3 LYS 380 OK 26 98 - 26 - 1649/4.6=7, 1650/4.0=7, 1639/3.0=6, 1649/2889=1...(6) QB LEU 84 - HB3 LYS 380 OK 20 98 - 20 - ~2904=3, 2.3/2849=2, ~2861=2, ~2860=2...(6) QB LEU 84 - HB3 LYS 80 OK 19 98 - 19 - ~2904=2, 2.3/2849=2, ~2861=2, ~2860=2...(6) HB2 LEU 62 - HB3 LYS 380 lone 8 96 - 8 - HB2 LEU 62 - HB3 LYS 80 lone 7 96 - 8 - HG3 PRO 109 - HB3 LYS 380 lone 7 90 - 7 - ~2879=2, 2.3/2850=1 HG3 PRO 109 - HB3 LYS 80 lone 6 90 - 7 - ~2879=2, 2.3/2850=1 HB2 LEU 86 - HB3 LYS 80 lone 3 100 - 3 - HB2 ARG 108 - HB3 LYS 80 lone 3 100 - 3 - HB2 LEU 86 - HB3 LYS 380 lone 3 100 - 3 - HB2 ARG 108 - HB3 LYS 380 lone 3 100 - 3 - QB ARG 48 - HB3 LYS 80 lone 3 87 - 3 - QB ARG 48 - HB3 LYS 380 lone 2 87 - 3 - HG2 ARG 70 - HB3 LYS 80 lone 2 83 - 2 - HG2 ARG 70 - HB3 LYS 380 lone 2 83 - 2 - HG3 ARG 123 - HB3 LYS 80 lone 1 96 - 1 - HB3 GLU 53 - HB3 LYS 80 lone 1 68 - 1 - HG3 ARG 123 - HB3 LYS 380 lone 1 96 - 1 - HG3 ARG 103 - HB3 LYS 380 lone 1 81 - 1 - HG3 ARG 103 - HB3 LYS 80 lone 1 81 - 1 - HB3 GLU 53 - HB3 LYS 380 lone 1 68 - 1 - ?HB3 LEU 73 - HB3 LYS 380 lone 0 27 - 0 - ?HB3 LEU 73 - HB3 LYS 80 lone 0 27 - 0 - Peak 2852 from c13no.peaks (1.17, 1.74, 30.87 ppm; 3.63 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + QD LYS 80 OK 100 100 - 100 - 2.5=100 HG3 LYS 80 + QD LYS 380 OK 91 100 - 91 - 2854=12, 2883/2.5=11, 3.9/2881=9, 2875/2.5=9...(44) ?HB3 LEU 73 - QD LYS 380 OK 25 97 - 25 - 2885/2.5=4, 2865/2.5=4, 2875/2.5=4, 2848/3.3=3...(8) ?HB3 LEU 73 - QD LYS 80 OK 23 97 - 23 - 2885/2.5=4, 2865/2.5=3, 2875/2.5=3, 2848/3.3=3...(8) HG13 ILE 100 - QD LYS 380 OK 14 100 - 14 - 2885/2.5=2, 2859/3.3=1, 2848/3.3=1, 3480/4.2=1...(9) HG13 ILE 100 - QD LYS 80 OK 13 100 - 13 - 2885/2.5=2, 2859/3.3=1, 2848/3.3=1, ~3466=1...(9) Peak 2853 from c13no.peaks (0.74, 1.74, 30.87 ppm; 4.56 A): 12 out of 12 assignments used, quality = 0.93: QD2 LEU 45 + QD LYS 380 OK 38 96 - 40 - 2860/3.3=5, 2849/3.3=5, 2861/4.2=3, 3185/2.5=3...(22) QD2 LEU 45 + QD LYS 80 OK 37 96 - 39 - 2860/3.3=5, 2849/3.3=5, 2861/4.4=3, 3185/2.5=3...(21) QD1 LEU 84 + QD LYS 380 OK 25 100 - 25 - 2861/4.2=4, 1046/5.4=3, 2860/3.3=3, 2849/3.3=3...(6) QD1 LEU 84 + QD LYS 80 OK 23 100 - 23 - 2861/4.4=4, 2860/3.3=3, 2849/3.3=3, 1046/5.7=3...(6) QD2 LEU 89 + QD LYS 380 OK 17 100 - 17 - 2860/3.3=2, 2849/3.3=2, 3185/2.5=1, 2861/4.2=1 QD2 LEU 89 + QD LYS 80 OK 16 100 - 16 - 2860/3.3=2, 2849/3.3=2, 3185/2.5=1, 2861/4.4=1 QD1 LEU 87 + QD LYS 380 OK 15 100 - 15 - 3.1/3129=2, ~2882=2, 2860/3.3=2, 2849/3.3=2...(6) QD1 LEU 87 + QD LYS 80 OK 14 100 - 14 - 3.1/3129=2, ~2882=2, 2860/3.3=2, 2849/3.3=2...(6) ?HB3 LEU 73 + QD LYS 380 OK 13 95 - 14 - 1046/5.4=2, 2861/4.2=2, 2860/3.3=2, 2849/3.3=2 QD1 LEU 65 + QD LYS 380 OK 12 96 - 13 - 2861/4.2=2, 2860/3.3=2, 2849/3.3=2, 1046/5.4=1 ?HB3 LEU 73 + QD LYS 80 OK 12 95 - 12 - 1046/5.7=2, 2860/3.3=2, 2849/3.3=2, 2861/4.4=2 QD1 LEU 65 + QD LYS 80 OK 12 96 - 12 - 2860/3.3=2, 2861/4.4=2, 2849/3.3=2, 1046/5.7=1 Peak 2854 from c13no.peaks (1.74, 1.17, 27.95 ppm; 3.69 A): 2 out of 26 assignments used, quality = 1.00: QD LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 2.5=100 QD LYS 80 + HG3 LYS 380 OK 92 100 - 92 - 2852=17, 2.5/2883=11, 2881/3.7=10, 2.5/2875=9...(44) HB2 LEU 45 - HG3 LYS 380 OK 25 96 - 27 - 3.0/2883=3, 42/1.8=2, 289/3.0=2, ~2853=2...(13) HB2 LEU 45 - HG3 LYS 80 OK 25 96 - 26 - 3.0/2883=3, 42/1.8=2, 289/3.0=2, ~2853=2...(13) HG2 ARG 78 - HG3 LYS 380 OK 18 71 - 25 - 1.8/2884=3, 2814/3.0=2, 7.7/1041=2, ~2878=2...(16) HG2 ARG 78 - HG3 LYS 80 OK 15 71 - 22 - 1.8/2884=2, 7.7/1041=2, 2814/3.0=2, 2830/7.9=2...(9) QB LEU 84 - HG3 LYS 380 OK 13 96 - 14 - 284/4.1=2, ~2853=1, 289/3.0=1, ~2860=1 QB LEU 84 - HG3 LYS 80 OK 13 96 - 13 - 284/3.9=2, 289/3.0=1, ~2853=1, ~2860=1 HB2 LEU 62 - HG3 LYS 380 lone 8 98 - 8 - HB2 LEU 62 - HG3 LYS 80 lone 8 98 - 8 - HG3 PRO 109 - HG3 LYS 380 lone 8 100 - 8 - ~2879=2, 2862/3.7=1 HG3 PRO 109 - HG3 LYS 80 lone 8 100 - 8 - ~2879=2 HG LEU 89 - HG3 LYS 380 lone 7 96 - 8 - ~2853=1 HG LEU 89 - HG3 LYS 80 lone 7 96 - 7 - ~2853=1 HG3 ARG 103 - HG3 LYS 380 lone 3 100 - 3 - HG3 ARG 103 - HG3 LYS 80 lone 3 100 - 3 - HG2 ARG 70 - HG3 LYS 380 lone 2 100 - 2 - HG2 ARG 70 - HG3 LYS 80 lone 2 100 - 2 - HB2 LEU 86 - HG3 LYS 380 lone 2 81 - 3 - 6.0/2882=1 HB2 ARG 108 - HG3 LYS 380 lone 2 83 - 3 - HB2 LEU 86 - HG3 LYS 80 lone 2 81 - 3 - HB2 ARG 108 - HG3 LYS 80 lone 2 83 - 3 - HG3 ARG 123 - HG3 LYS 380 lone 1 98 - 1 - HG3 ARG 123 - HG3 LYS 80 lone 1 98 - 1 - ?HB3 LEU 73 - HG3 LYS 380 lone 0 29 - 0 - ?HB3 LEU 73 - HG3 LYS 80 lone 0 29 - 0 - Peak 2855 from c13no.peaks (2.99, 1.62, 27.95 ppm; 4.89 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.9=100 HE3 LYS 80 + HG2 LYS 380 OK 95 100 - 95 - 2881/2.5=20, 2863=17, 2865/1.8=16, 1.8/2870=16...(27) HB2 HIS 51 - HG2 LYS 380 poor 8 68 - 11 - ~2045=1, 1.8/2046=1 HB2 HIS 51 - HG2 LYS 80 poor 7 68 - 11 - ~2045=1, 1.8/2046=1 Peak 2856 from c13no.peaks (3.08, 1.62, 27.95 ppm; 4.75 A): 2 out of 12 assignments used, quality = 1.00: HE2 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 3.9=100 HE2 LYS 80 + HG2 LYS 380 OK 94 100 - 94 - 1.8/2855=17, 2870=16, 2875/1.8=16, 2867/3.7=15...(29) HD2 ARG 78 - HG2 LYS 380 OK 31 92 - 33 - 2880/2.5=3, 2857/3.0=3, 290/3.0=3, 2839/7.6=3...(16) HD2 ARG 78 - HG2 LYS 80 OK 28 92 - 30 - 2857/3.0=3, 2839/7.9=3, 2880/2.5=3, 290/3.0=3...(15) HD2 ARG 66 - HG2 LYS 380 OK 24 97 - 25 - 290/3.0=3, 2880/2.5=3, 2857/3.0=3, 285/4.1=3...(11) HD2 ARG 66 - HG2 LYS 80 OK 23 97 - 24 - 290/3.0=3, 2880/2.5=3, 2857/3.0=3, 285/3.9=2...(11) HB2 CYS 49 - HG2 LYS 380 OK 11 100 - 10 - HB2 CYS 49 - HG2 LYS 80 OK 10 100 - 10 - HB2 PHE 92 - HG2 LYS 380 lone 5 73 - 6 - HB2 PHE 92 - HG2 LYS 80 lone 4 73 - 6 - HB3 PHE 92 - HG2 LYS 380 lone 4 65 - 6 - HB3 PHE 92 - HG2 LYS 80 lone 4 65 - 6 - Peak 2857 from c13no.peaks (3.08, 1.50, 33.50 ppm; 5.21 A): 3 out of 12 assignments used, quality = 1.00: HE2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 4.8=100 HE2 LYS 80 + HB3 LYS 380 OK 97 100 - 98 - 1.8/2858=19, 2868/1.8=16, 2875/3.0=15, 2870/3.0=15...(34) HD2 ARG 78 + HB3 LYS 380 OK 47 92 - 51 - 2839/6.9=4, 1.8/2799=4, 290/1.8=4, 1039/4.0=4...(21) HD2 ARG 78 - HB3 LYS 80 OK 41 92 - 45 - 2839/6.9=5, 290/1.8=4, 1.8/2799=3, 1044/4.4=3...(20) HD2 ARG 66 - HB3 LYS 380 OK 37 97 - 38 - 290/1.8=4, 285/3.0=4, 3.3/2850=4, 2880/3.3=3...(18) HD2 ARG 66 - HB3 LYS 80 OK 36 97 - 37 - 290/1.8=4, 3.3/2850=4, 285/3.0=3, 2856/3.0=3...(18) HB2 CYS 49 - HB3 LYS 380 OK 11 100 - 11 - 2856/3.0=1, 285/3.0=1, 2002/7.2=1, 290/1.8=1 HB2 CYS 49 - HB3 LYS 80 OK 11 100 - 11 - 2856/3.0=1, 290/1.8=1, 2002/7.1=1, 285/3.0=1 HB2 PHE 92 - HB3 LYS 380 lone 6 73 - 7 - HB2 PHE 92 - HB3 LYS 80 lone 5 73 - 7 - HB3 PHE 92 - HB3 LYS 80 lone 5 65 - 8 - HB3 PHE 92 - HB3 LYS 380 lone 5 65 - 7 - Peak 2858 from c13no.peaks (2.99, 1.50, 33.50 ppm; 5.15 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 4.8=100 HE3 LYS 80 + HB3 LYS 380 OK 97 100 - 97 - 2881/3.3=19, 731/3.0=17, 2855/3.0=16, 1037/4.0=16...(32) HB2 HIS 51 - HB3 LYS 380 lone 6 68 - 8 - ~2045=2, 2855/3.0=1 HB2 HIS 51 - HB3 LYS 80 lone 5 68 - 8 - ~2045=2, 2855/3.0=1 Peak 2859 from c13no.peaks (1.17, 1.87, 33.50 ppm; 4.14 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 3.0=100 HG3 LYS 80 + HB2 LYS 380 OK 94 100 - 94 - 2884/1.8=15, 3.0/2886=12, 1.8/288=12, 2883/3.0=12...(39) ?HB3 LEU 73 - HB2 LYS 380 OK 29 97 - 29 - 2848/1.8=5, 730/3.0=4, 2885/3.0=4, 2852/3.3=4...(8) ?HB3 LEU 73 - HB2 LYS 80 OK 27 97 - 28 - 2848/1.8=4, 730/3.0=4, 2885/3.0=4, 2852/3.3=4...(8) HG13 ILE 100 - HB2 LYS 380 OK 19 100 - 19 - 2848/1.8=2, 3480/3.0=2, 2885/3.0=2, 2852/3.3=2...(9) HG13 ILE 100 - HB2 LYS 80 OK 18 100 - 18 - 2848/1.8=2, 3480/3.0=2, 2885/3.0=2, 2852/3.3=2...(9) Peak 2860 from c13no.peaks (0.74, 1.87, 33.50 ppm; 4.66 A): 7 out of 12 assignments used, quality = 0.90: QD2 LEU 45 + HB2 LYS 380 OK 42 96 - 44 - 2849/1.8=6, 2853/3.3=5, 2.1/288=4, 2861/3.0=4...(19) QD2 LEU 45 + HB2 LYS 80 OK 41 96 - 43 - 2849/1.8=6, 2853/3.3=5, 2.1/288=4, 2861/3.0=4...(19) QD1 LEU 84 + HB2 LYS 380 OK 29 100 - 29 - 2861/3.0=5, 2849/1.8=4, 1046/4.6=4, 2853/3.3=3...(10) QD1 LEU 84 + HB2 LYS 80 OK 28 100 - 28 - 2861/3.0=5, 1046/4.4=4, 2849/1.8=4, 2853/3.3=3...(10) QD1 LEU 65 + HB2 LYS 380 OK 18 96 - 19 - 2861/3.0=3, 2849/1.8=2, 2853/3.3=2, 1046/4.6=2...(6) QD1 LEU 65 + HB2 LYS 80 OK 18 96 - 19 - 2861/3.0=3, 2849/1.8=2, 2853/3.3=2, 1046/4.4=2...(6) QD2 LEU 89 + HB2 LYS 380 OK 16 100 - 16 - 2853/3.3=2, 2849/1.8=2, 2861/3.0=2, 1046/4.6=1 QD1 LEU 87 - HB2 LYS 380 OK 15 100 - 15 - 2849/1.8=2, 2853/3.3=2, 2861/3.0=2, ~2882=2...(6) QD2 LEU 89 - HB2 LYS 80 OK 15 100 - 15 - 2853/3.3=2, 2849/1.8=2, 2861/3.0=2, 1046/4.4=1 ?HB3 LEU 73 - HB2 LYS 380 OK 15 95 - 16 - 1046/4.6=3, 2861/3.0=3, 2849/1.8=3, 2853/3.3=2 QD1 LEU 87 - HB2 LYS 80 OK 15 100 - 15 - 2849/1.8=2, 2853/3.3=2, 2861/3.0=2, ~2882=2 ?HB3 LEU 73 - HB2 LYS 80 OK 14 95 - 15 - 1046/4.4=3, 2861/3.0=3, 2849/1.8=3, 2853/3.3=2...(6) Peak 2861 from c13no.peaks (0.74, 3.79, 61.68 ppm; 4.37 A): 7 out of 12 assignments used, quality = 0.91: QD1 LEU 84 + HA LYS 380 OK 40 100 - 41 - 4.5/2904=6, 6.8/2903=5, 1046/3.6=4, 2.3/284=3...(17) QD1 LEU 84 + HA LYS 80 OK 38 100 - 38 - 4.5/2904=5, 1046/3.6=4, 6.8/2903=4, 2860/3.0=3...(14) QD2 LEU 45 + HA LYS 380 OK 32 96 - 34 - 2860/3.0=5, 2849/3.0=4, 2853/4.2=4, 2.1/283=4...(12) QD2 LEU 45 + HA LYS 80 OK 31 96 - 33 - 2860/3.0=4, 2849/3.0=4, 2853/4.4=4, 2.1/283=3...(12) QD1 LEU 65 + HA LYS 380 OK 21 96 - 22 - 2860/3.0=2, 2368=2, 2849/3.0=2, 1046/3.6=2...(9) QD1 LEU 65 + HA LYS 80 OK 20 96 - 21 - 2860/3.0=2, 2368=2, 2849/3.0=2, 1046/3.6=2...(7) ?HB3 LEU 73 + HA LYS 380 OK 16 95 - 17 - 1046/3.6=3, 2860/3.0=2, 2849/3.0=2, 2853/4.2=2...(6) QD1 LEU 87 - HA LYS 380 OK 15 100 - 15 - 2860/3.0=2, 1046/3.6=2, 2853/4.2=2, 2849/3.0=2 ?HB3 LEU 73 - HA LYS 80 OK 15 95 - 16 - 1046/3.6=3, 2860/3.0=2, 2849/3.0=2, 2853/4.4=2...(6) QD1 LEU 87 - HA LYS 80 OK 14 100 - 14 - 2860/3.0=2, 1046/3.6=2, 2849/3.0=1, 2853/4.4=1 QD2 LEU 89 - HA LYS 380 OK 14 100 - 14 - 2860/3.0=2, 2853/4.2=2, 2849/3.0=2, 1046/3.6=1 QD2 LEU 89 - HA LYS 80 OK 13 100 - 13 - 2860/3.0=2, 2853/4.4=2, 2849/3.0=1, 1046/3.6=1 Peak 2862 from c13no.peaks (1.74, 2.98, 42.52 ppm; 3.51 A): 2 out of 26 assignments used, quality = 1.00: QD LYS 80 + HE3 LYS 80 OK 100 100 - 100 - 2.5=100 QD LYS 80 + HE3 LYS 380 OK 84 100 - 84 - 2881=18, 2.5/2867=13, 2880/1.8=10, 2.5/2863=9...(33) HG2 ARG 78 - HE3 LYS 380 OK 16 71 - 22 - 3.0/2872=3, 7.7/1037=2, 2869/1.8=2, ~2871=2...(11) HB2 LEU 45 - HE3 LYS 380 OK 15 96 - 16 - 3.0/2863=2, 2869/1.8=2, ~2853=2, 2854/3.7=1...(6) HB2 LEU 45 - HE3 LYS 80 OK 15 96 - 16 - 3.0/2863=2, 2869/1.8=2, ~2853=2, 2854/3.9=1...(6) HG2 ARG 78 - HE3 LYS 80 OK 14 71 - 20 - 3.0/2872=3, 7.7/1037=2, 2869/1.8=2, ~2871=2...(9) HG3 PRO 109 - HE3 LYS 380 OK 14 100 - 14 - 1.8/2873=3, ~2879=2, 2.3/2864=2, ~2874=2...(6) HG3 PRO 109 - HE3 LYS 80 OK 13 100 - 13 - 1.8/2873=3, ~2879=2, 2.3/2864=2, ~2874=2...(6) QB LEU 84 - HE3 LYS 380 lone 7 96 - 8 - ~2853=1, 2869/1.8=1 QB LEU 84 - HE3 LYS 80 lone 7 96 - 7 - ~2853=1 HB2 LEU 62 - HE3 LYS 380 lone 6 98 - 6 - HB2 LEU 62 - HE3 LYS 80 lone 6 98 - 6 - HG LEU 89 - HE3 LYS 380 lone 4 96 - 5 - HB2 ARG 108 - HE3 LYS 380 lone 4 83 - 5 - 6.5/2873=1 HB2 ARG 108 - HE3 LYS 80 lone 4 83 - 5 - 6.5/2873=1 HG LEU 89 - HE3 LYS 80 lone 4 96 - 4 - HG2 ARG 70 - HE3 LYS 380 lone 3 100 - 3 - HG2 ARG 70 - HE3 LYS 80 lone 3 100 - 3 - HB2 LEU 86 - HE3 LYS 380 lone 1 81 - 1 - HB2 LEU 86 - HE3 LYS 80 lone 1 81 - 1 - HG3 ARG 103 - HE3 LYS 380 lone 1 100 - 1 - HG3 ARG 103 - HE3 LYS 80 lone 1 100 - 1 - HG3 ARG 123 - HE3 LYS 380 lone 1 98 - 1 - HG3 ARG 123 - HE3 LYS 80 lone 1 98 - 1 - ?HB3 LEU 73 - HE3 LYS 380 lone 0 29 - 0 - ?HB3 LEU 73 - HE3 LYS 80 lone 0 29 - 0 - Peak 2863 from c13no.peaks (1.62, 2.98, 42.52 ppm; 3.86 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 80 + HE3 LYS 80 OK 99 100 - 99 - 3.9=98, 2870/1.8=14, 3.0/2864=8, 3.9/731=8...(13) HG2 LYS 80 + HE3 LYS 380 OK 84 100 - 84 - 2.5/2881=15, 2870/1.8=12, 1.8/2865=12, 2855=11...(27) HG LEU 45 - HE3 LYS 380 OK 19 97 - 20 - 2870/1.8=3, ~2853=3, 2883/3.7=2, 2887/5.2=2...(8) HG LEU 45 - HE3 LYS 80 OK 18 97 - 19 - 2870/1.8=3, ~2853=3, 2883/3.9=2, 2887/4.8=2...(8) QB ALA 43 - HE3 LYS 380 lone 7 90 - 8 - 1626/5.2=2, 2870/1.8=1 QB ALA 43 - HE3 LYS 80 lone 7 90 - 8 - 1626/4.8=3, 2870/1.8=1 QB ALA 95 - HE3 LYS 380 lone 4 95 - 4 - QB ALA 95 - HE3 LYS 80 lone 4 95 - 4 - QG ARG 46 - HE3 LYS 380 lone 2 78 - 3 - QG ARG 46 - HE3 LYS 80 lone 2 78 - 3 - QG ARG 48 - HE3 LYS 380 lone 2 99 - 2 - QG ARG 48 - HE3 LYS 80 lone 2 99 - 2 - ?HB3 LEU 73 - HE3 LYS 380 lone 0 45 - 0 - ?HB3 LEU 73 - HE3 LYS 80 lone 0 45 - 0 - Peak 2864 from c13no.peaks (1.88, 2.98, 42.52 ppm; 4.27 A): 2 out of 14 assignments used, quality = 0.99: HB2 LYS 80 + HE3 LYS 80 OK 92 100 - 92 - 4.8=70, 3.0/2863=14, 289/2.5=13, 2868/1.8=12...(22) HB2 LYS 80 + HE3 LYS 380 OK 91 100 - 92 - 3.3/2881=15, 1.8/2858=13, 2868/1.8=13, 3.0/731=12...(32) HB3 PRO 109 - HE3 LYS 380 OK 21 98 - 21 - 2.3/2873=5, 2868/1.8=3, ~2874=2, ~2879=2...(8) HB3 PRO 109 - HE3 LYS 80 OK 20 98 - 21 - 2.3/2873=5, 2868/1.8=3, ~2874=2, ~2879=2...(8) QB ARG 66 - HE3 LYS 380 OK 18 90 - 20 - 2868/1.8=3, 2850/5.2=2, 2.5/744=2, ~184=2...(12) QB ARG 66 - HE3 LYS 80 OK 17 90 - 19 - 2868/1.8=3, 2850/4.8=2, 2.5/744=2, ~184=1...(12) HG LEU 96 - HE3 LYS 380 lone 4 100 - 4 - HG LEU 96 - HE3 LYS 80 lone 4 100 - 4 - QB ALA 61 - HE3 LYS 380 lone 4 90 - 4 - QB ALA 61 - HE3 LYS 80 lone 4 90 - 4 - HB2 ARG 124 - HE3 LYS 380 lone 1 83 - 1 - HB2 ARG 124 - HE3 LYS 80 lone 1 83 - 1 - HB2 LEU 122 - HE3 LYS 80 lone 0 60 - 1 - HB2 LEU 122 - HE3 LYS 380 lone 0 60 - 1 - Peak 2865 from c13no.peaks (1.16, 2.98, 42.52 ppm; 4.11 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + HE3 LYS 80 OK 99 99 - 100 - 3.9=100 HG3 LYS 80 + HE3 LYS 380 OK 87 99 - 88 - 2.5/2881=16, 1.8/2863=14, 2875/1.8=13, 2852/2.5=13...(28) ?HB3 LEU 73 - HE3 LYS 380 OK 25 97 - 25 - 2875/1.8=4, 2852/2.5=4, 2885/3.7=4, 2859/5.2=3...(8) ?HB3 LEU 73 - HE3 LYS 80 OK 24 97 - 24 - 2875/1.8=4, 2852/2.5=4, 2885/3.9=3, 2848/4.8=3...(8) HG13 ILE 100 - HE3 LYS 380 OK 11 100 - 11 - 2852/2.5=2, 2875/1.8=2, 2885/3.7=2, 2859/5.2=1...(6) HG13 ILE 100 - HE3 LYS 80 OK 11 100 - 11 - 2852/2.5=2, 2875/1.8=2, 2885/3.9=1, 2859/4.8=1...(6) Peak 2866 from c13no.peaks (3.08, 2.98, 42.52 ppm; 2.80 A): 2 out of 12 assignments used, quality = 1.00: HE2 LYS 80 + HE3 LYS 80 OK 100 100 - 100 - 1.8=100 HE2 LYS 80 + HE3 LYS 380 OK 57 100 - 57 - 2867=17, 2.5/2881=8, ~2867=6, 2880/2.5=5...(20) HD2 ARG 78 - HE3 LYS 380 lone 9 92 - 10 - 3.5/2872=2, 2880/2.5=1 HD2 ARG 78 - HE3 LYS 80 lone 8 92 - 9 - 3.5/2872=1, 2880/2.5=1 HD2 ARG 66 - HE3 LYS 380 lone 6 97 - 7 - 2880/2.5=1 HD2 ARG 66 - HE3 LYS 80 lone 6 97 - 7 - 2880/2.5=1 HB2 CYS 49 - HE3 LYS 380 lone 2 100 - 2 - HB2 CYS 49 - HE3 LYS 80 lone 2 100 - 2 - HB2 PHE 92 - HE3 LYS 380 lone 1 73 - 1 - HB2 PHE 92 - HE3 LYS 80 lone 1 73 - 1 - HB3 PHE 92 - HE3 LYS 380 lone 1 65 - 1 - HB3 PHE 92 - HE3 LYS 80 lone 1 65 - 1 - Peak 2867 from c13no.peaks (2.99, 3.08, 42.52 ppm; 2.86 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 80 + HE2 LYS 80 OK 100 100 - 100 - 1.8=100 HE3 LYS 80 + HE2 LYS 380 OK 57 100 - 57 - 2866=15, 2881/2.5=8, 2.5/2880=6, ~2866=5...(20) HB2 HIS 51 - HE2 LYS 380 lone 1 68 - 2 - HB2 HIS 51 - HE2 LYS 80 lone 1 68 - 2 - Peak 2868 from c13no.peaks (1.88, 3.08, 42.52 ppm; 4.22 A): 2 out of 14 assignments used, quality = 0.99: HB2 LYS 80 + HE2 LYS 380 OK 92 100 - 93 - 2864/1.8=12, 289/2.5=11, 3.0/2870=11, 3.0/2875=11...(36) HB2 LYS 80 + HE2 LYS 80 OK 91 100 - 91 - 4.8=68, 3.0/2870=13, 289/2.5=13, 2864/1.8=12...(21) QB ARG 66 - HE2 LYS 380 OK 21 90 - 23 - 188=3, 2864/1.8=2, 2.5/184=2, 3.3/940=2...(11) HB3 PRO 109 - HE2 LYS 380 OK 20 98 - 21 - ~2873=3, 2.3/2874=3, 2864/1.8=3, ~2879=2...(8) QB ARG 66 - HE2 LYS 80 OK 20 90 - 22 - 188=3, 2864/1.8=2, 2.5/184=2, 3.3/940=2...(10) HB3 PRO 109 - HE2 LYS 80 OK 20 98 - 20 - ~2873=3, 2.3/2874=3, 2864/1.8=3, ~2879=2...(8) QB ALA 61 - HE2 LYS 380 lone 6 90 - 6 - QB ALA 61 - HE2 LYS 80 lone 6 90 - 6 - HG LEU 96 - HE2 LYS 380 lone 4 100 - 4 - HG LEU 96 - HE2 LYS 80 lone 4 100 - 4 - HB2 ARG 124 - HE2 LYS 380 lone 1 83 - 1 - HB2 ARG 124 - HE2 LYS 80 lone 1 83 - 1 - HB2 LEU 122 - HE2 LYS 380 lone 1 60 - 1 - HB2 LEU 122 - HE2 LYS 80 lone 1 60 - 1 - Peak 2869 from c13no.peaks (1.75, 3.08, 42.52 ppm; 3.43 A): 2 out of 28 assignments used, quality = 1.00: QD LYS 80 + HE2 LYS 80 OK 98 98 - 100 - 2.5=100 QD LYS 80 + HE2 LYS 380 OK 81 98 - 83 - 2881/1.8=14, 2.5/2867=13, 2880=12, 2.5/2870=8...(34) HG2 ARG 78 - HE2 LYS 380 OK 22 87 - 25 - 3.0/2871=3, 2819=2, 7.7/2893=2, ~2872=2...(13) HG2 ARG 78 - HE2 LYS 80 OK 19 87 - 23 - 3.0/2871=2, 7.7/2893=2, 2819=2, ~2872=2...(13) HB2 LEU 45 - HE2 LYS 380 OK 16 100 - 16 - 3.0/2870=2, 2862/1.8=2, ~2853=1, 2854/3.7=1...(7) HB2 LEU 45 - HE2 LYS 80 OK 16 100 - 16 - 3.0/2870=2, 2862/1.8=2, ~2853=1, 3.1/3185=1...(7) HG3 PRO 109 - HE2 LYS 380 OK 13 100 - 13 - ~2873=2, 1.8/2874=2, ~2879=2, 2.3/2868=2...(6) HG3 PRO 109 - HE2 LYS 80 OK 13 100 - 13 - ~2873=2, 1.8/2874=2, ~2879=2, 2.3/2868=2...(6) QB LEU 84 - HE2 LYS 380 poor 10 100 - 10 - ~2853=1, 5.9/1067=1, 8.6/1054=1 QB LEU 84 - HE2 LYS 80 lone 9 100 - 9 - ~2853=1, 5.9/1067=1 QE MET 83 - HE2 LYS 380 poor 9 76 - 12 - 1649/7.0=2, 1650/7.5=2, 7.9/1054=1, 1639/5.9=1 QE MET 83 - HE2 LYS 80 poor 8 76 - 10 - 1650/6.9=2, 1649/8.0=1, 1639/5.9=1, 7.9/1054=1 HB2 LEU 62 - HE2 LYS 380 lone 7 100 - 7 - HB2 LEU 62 - HE2 LYS 80 lone 7 100 - 7 - HG LEU 89 - HE2 LYS 380 lone 5 85 - 5 - HB2 ARG 108 - HE2 LYS 380 lone 5 95 - 5 - HB2 ARG 108 - HE2 LYS 80 lone 4 95 - 5 - HG LEU 89 - HE2 LYS 80 lone 4 85 - 5 - HG2 ARG 70 - HE2 LYS 380 lone 3 99 - 3 - HG2 ARG 70 - HE2 LYS 80 lone 3 99 - 3 - HB2 LEU 86 - HE2 LYS 380 lone 2 93 - 2 - HB2 LEU 86 - HE2 LYS 80 lone 2 93 - 2 - HG3 ARG 103 - HE2 LYS 380 lone 1 99 - 1 - HG3 ARG 103 - HE2 LYS 80 lone 1 99 - 1 - HG3 ARG 123 - HE2 LYS 380 lone 1 100 - 1 - HG3 ARG 123 - HE2 LYS 80 lone 1 100 - 1 - ?HB3 LEU 73 - HE2 LYS 80 lone 0 29 - 0 - ?HB3 LEU 73 - HE2 LYS 380 lone 0 29 - 0 - Peak 2870 from c13no.peaks (1.62, 3.08, 42.52 ppm; 3.82 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 80 + HE2 LYS 80 OK 97 100 - 97 - 3.9=95, 2863/1.8=14, 3.0/2868=8, 3.0/2871=6...(13) HG2 LYS 80 + HE2 LYS 380 OK 83 100 - 83 - 2863/1.8=12, 1.8/2875=12, 3.9/2867=10, 2.5/2880=10...(28) HG LEU 45 - HE2 LYS 380 OK 19 97 - 20 - 2863/1.8=3, ~2853=3, 2883/3.7=2, 2.1/3185=2...(8) HG LEU 45 - HE2 LYS 80 OK 19 97 - 19 - 2863/1.8=3, ~2853=2, 2883/3.9=2, 2.1/3185=2...(7) QB ALA 43 - HE2 LYS 380 lone 8 90 - 9 - 1626/5.2=2, 2863/1.8=1 QB ALA 43 - HE2 LYS 80 lone 8 90 - 9 - 1626/4.8=3, 2863/1.8=1 QB ALA 95 - HE2 LYS 380 lone 5 95 - 5 - QB ALA 95 - HE2 LYS 80 lone 5 95 - 5 - QG ARG 46 - HE2 LYS 380 lone 3 78 - 4 - QG ARG 46 - HE2 LYS 80 lone 3 78 - 4 - QG ARG 48 - HE2 LYS 380 lone 3 99 - 3 - QG ARG 48 - HE2 LYS 80 lone 2 99 - 2 - ?HB3 LEU 73 - HE2 LYS 380 lone 0 45 - 0 - ?HB3 LEU 73 - HE2 LYS 80 lone 0 45 - 0 - Peak 2871 from c13no.peaks (1.52, 3.08, 42.52 ppm; 4.22 A): 3 out of 18 assignments used, quality = 0.96: HB3 LYS 80 + HE2 LYS 380 OK 73 81 - 91 - 1.8/2868=12, 3.0/2870=11, 3.0/2875=11, 3.3/2880=10...(34) HB3 LYS 80 + HE2 LYS 80 OK 73 81 - 91 - 4.8=68, 3.0/2870=13, 1.8/2868=12, ~2864=9...(20) HB3 ARG 78 + HE2 LYS 380 OK 40 98 - 41 - 2872/1.8=5, 2878/2.5=5, 7.7/2893=4, 3.0/2819=3...(18) HB3 ARG 78 - HE2 LYS 80 OK 35 98 - 36 - 2872/1.8=5, 2878/2.5=4, 7.7/2893=4, 3.0/2819=3...(15) QG ARG 108 - HE2 LYS 380 lone 9 98 - 9 - 6.3/2874=1, 2872/1.8=1, 2878/2.5=1 QG ARG 108 - HE2 LYS 80 lone 9 98 - 9 - 6.3/2874=1, 2872/1.8=1, 2878/2.5=1 HB3 LEU 68 - HE2 LYS 380 lone 8 100 - 8 - HB3 LEU 68 - HE2 LYS 80 lone 8 100 - 8 - HB2 ARG 44 - HE2 LYS 380 lone 6 89 - 7 - HB2 ARG 44 - HE2 LYS 80 lone 6 89 - 7 - HG3 ARG 70 - HE2 LYS 380 lone 4 98 - 4 - QB ALA 117 - HE2 LYS 380 lone 4 100 - 4 - HG3 ARG 70 - HE2 LYS 80 lone 4 98 - 4 - QB ALA 117 - HE2 LYS 80 lone 4 100 - 4 - HB2 LEU 96 - HE2 LYS 380 lone 3 71 - 4 - HB2 LEU 96 - HE2 LYS 80 lone 3 71 - 4 - ?HB3 LEU 73 - HE2 LYS 380 lone 1 60 - 1 - ?HB3 LEU 73 - HE2 LYS 80 lone 1 60 - 1 - Peak 2872 from c13no.peaks (1.53, 2.98, 42.52 ppm; 4.33 A): 4 out of 20 assignments used, quality = 0.92: HB3 LYS 80 + HE3 LYS 80 OK 58 63 - 92 - 4.8=73, 3.0/2863=14, 1.8/2864=13, 3.0/731=12...(19) HB3 LYS 80 + HE3 LYS 380 OK 57 63 - 91 - 3.3/2881=15, 1.8/2864=13, 3.0/731=13, 3.0/2855=12...(32) HB3 ARG 78 + HE3 LYS 380 OK 37 100 - 37 - 2878/2.5=5, 2871/1.8=5, 7.7/1037=4, 6.0/2876=3...(17) HB3 ARG 78 + HE3 LYS 80 OK 32 100 - 32 - 2871/1.8=5, 2878/2.5=4, 7.7/1037=4, 6.0/2876=3...(13) QG ARG 108 - HE3 LYS 380 lone 9 100 - 9 - 6.3/2873=2, 2871/1.8=1, 2878/2.5=1 QG ARG 108 - HE3 LYS 80 lone 9 100 - 9 - 6.3/2873=2, 2871/1.8=1, 2878/2.5=1 HB3 LEU 68 - HE3 LYS 380 lone 5 97 - 5 - 2871/1.8=1 HB3 LEU 68 - HE3 LYS 80 lone 5 97 - 5 - 2871/1.8=1 HB2 ARG 44 - HE3 LYS 380 lone 4 73 - 6 - HB2 ARG 44 - HE3 LYS 80 lone 4 73 - 6 - HB2 LEU 96 - HE3 LYS 380 lone 4 87 - 4 - HB2 LEU 96 - HE3 LYS 80 lone 4 87 - 4 - HG3 ARG 70 - HE3 LYS 380 lone 4 100 - 4 - HG3 ARG 70 - HE3 LYS 80 lone 4 100 - 3 - QB ALA 117 - HE3 LYS 380 lone 3 100 - 3 - QB ALA 117 - HE3 LYS 80 lone 2 100 - 2 - QB ALA 63 - HE3 LYS 380 lone 2 76 - 3 - QB ALA 63 - HE3 LYS 80 lone 2 76 - 3 - ?HB3 LEU 73 - HE3 LYS 380 lone 1 59 - 1 - ?HB3 LEU 73 - HE3 LYS 80 lone 1 59 - 1 - Peak 2873 from c13no.peaks (2.09, 2.98, 42.52 ppm; 5.01 A): 0 out of 24 assignments used, low quality = 0.31: HG2 PRO 109 - HE3 LYS 380 OK 17 89 - 20 - 2.3/2864=3, 2879/2.5=3, 2874/1.8=3, ~2868=2...(7) HG2 PRO 109 - HE3 LYS 80 OK 17 89 - 19 - 2.3/2864=3, 2879/2.5=3, 2874/1.8=3, ~2868=2...(7) HG3 PRO 97 - HE3 LYS 380 lone 7 97 - 7 - 2879/2.5=2, 2874/1.8=1 HG3 PRO 97 - HE3 LYS 80 lone 7 97 - 7 - 2879/2.5=2, 2874/1.8=1 QB PRO 75 - HE3 LYS 380 lone 7 100 - 7 - 2696/5.2=1, 2879/2.5=1 HB2 PRO 112 - HE3 LYS 380 lone 7 98 - 7 - 2879/2.5=2, 2874/1.8=1 HB2 PRO 112 - HE3 LYS 80 lone 6 98 - 6 - 2879/2.5=1, 2874/1.8=1 QB PRO 75 - HE3 LYS 80 lone 6 100 - 6 - 2696/4.8=1, 2879/2.5=1 QB GLN 59 - HE3 LYS 380 lone 3 81 - 4 - QB GLN 59 - HE3 LYS 80 lone 3 81 - 4 - QB GLU 114 - HE3 LYS 380 lone 3 71 - 4 - QB GLU 114 - HE3 LYS 80 lone 3 71 - 4 - HG3 PRO 98 - HE3 LYS 380 lone 2 95 - 2 - HG3 PRO 98 - HE3 LYS 80 lone 2 95 - 2 - QB GLN 105 - HE3 LYS 380 lone 2 99 - 2 - QB GLN 105 - HE3 LYS 80 lone 2 99 - 2 - HB3 PRO 58 - HE3 LYS 380 lone 1 93 - 1 - HB3 PRO 58 - HE3 LYS 80 lone 1 93 - 1 - QG PRO 126 - HE3 LYS 380 lone 1 81 - 1 - HG3 PRO 40 - HE3 LYS 380 lone 1 78 - 1 - HG3 PRO 40 - HE3 LYS 80 lone 1 78 - 1 - QG PRO 126 - HE3 LYS 80 lone 1 81 - 1 - HB3 PRO 38 - HE3 LYS 380 lone 1 98 - 1 - HB3 PRO 38 - HE3 LYS 80 lone 1 98 - 1 - Peak 2874 from c13no.peaks (2.11, 3.08, 42.52 ppm; 5.02 A): 4 out of 30 assignments used, quality = 0.53: HG2 PRO 109 + HE2 LYS 380 OK 22 100 - 22 - 2879/2.5=5, 2873/1.8=4, 2.3/2868=3, ~2864=2...(7) HG2 PRO 109 + HE2 LYS 80 OK 22 100 - 22 - 2879/2.5=5, 2873/1.8=4, 2.3/2868=3, ~2864=2...(7) QB GLU 67 + HE2 LYS 380 OK 12 96 - 13 - 2879/2.5=2, 5.3/2868=2, 5.5/184=2, 6.1/940=1...(7) QB GLU 67 + HE2 LYS 80 OK 12 96 - 12 - 2879/2.5=2, 5.3/2868=2, 5.5/184=2, 6.1/940=1...(7) HG3 PRO 97 - HE2 LYS 380 lone 9 97 - 9 - 2879/2.5=4, 2873/1.8=2 HB2 PRO 112 - HE2 LYS 380 lone 9 96 - 10 - 2879/2.5=2, 2873/1.8=2 HG3 PRO 97 - HE2 LYS 80 lone 9 97 - 9 - 2879/2.5=4, 2873/1.8=2 HB2 PRO 112 - HE2 LYS 80 lone 9 96 - 9 - 2879/2.5=2, 2873/1.8=2 QB PRO 75 - HE2 LYS 380 lone 7 81 - 9 - 2879/2.5=2, 2873/1.8=2, 2696/5.2=1 QB GLU 85 - HE2 LYS 380 lone 7 95 - 7 - 2879/2.5=2, 8.5/1067=1 QB PRO 75 - HE2 LYS 80 lone 7 81 - 8 - 2879/2.5=2, 2873/1.8=2, 2696/4.8=1 QB GLU 85 - HE2 LYS 80 lone 6 95 - 7 - 2879/2.5=2, 8.5/1067=1 QB GLU 114 - HE2 LYS 380 lone 6 100 - 6 - 2879/2.5=1 QB GLU 114 - HE2 LYS 80 lone 5 100 - 5 - 2879/2.5=1 QB GLN 59 - HE2 LYS 380 lone 5 100 - 5 - 2879/2.5=1 QB GLN 59 - HE2 LYS 80 lone 5 100 - 5 - 2879/2.5=1 HB2 LEU 118 - HE2 LYS 380 lone 3 97 - 3 - HB2 LEU 118 - HE2 LYS 80 lone 3 97 - 3 - HG3 PRO 98 - HE2 LYS 380 lone 2 99 - 2 - QG GLU 90 - HE2 LYS 380 lone 2 57 - 4 - HG3 PRO 98 - HE2 LYS 80 lone 2 99 - 2 - QG GLU 90 - HE2 LYS 80 lone 2 57 - 4 - HB2 GLU 60 - HE2 LYS 380 lone 2 90 - 2 - HB2 GLU 60 - HE2 LYS 80 lone 2 90 - 2 - QB GLN 105 - HE2 LYS 380 lone 2 92 - 2 - QB GLN 105 - HE2 LYS 80 lone 2 92 - 2 - HG3 PRO 40 - HE2 LYS 380 lone 2 100 - 2 - HG3 PRO 40 - HE2 LYS 80 lone 2 100 - 2 - HB3 PRO 38 - HE2 LYS 380 lone 1 57 - 1 - HB3 PRO 38 - HE2 LYS 80 lone 1 57 - 1 - Peak 2875 from c13no.peaks (1.16, 3.08, 42.52 ppm; 4.05 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + HE2 LYS 80 OK 99 99 - 100 - 3.9=100 HG3 LYS 80 + HE2 LYS 380 OK 87 99 - 87 - 1.8/2870=13, 2865/1.8=13, 2852/2.5=12, 3.9/2867=11...(29) ?HB3 LEU 73 - HE2 LYS 380 OK 24 97 - 25 - 2865/1.8=4, 2852/2.5=4, 2885/3.7=4, 2859/5.2=3...(8) ?HB3 LEU 73 - HE2 LYS 80 OK 22 97 - 23 - 2865/1.8=4, 2852/2.5=4, 2885/3.9=3, 2848/4.8=3...(8) HG13 ILE 100 - HE2 LYS 380 OK 11 100 - 11 - 2852/2.5=2, 2865/1.8=2, 2885/3.7=2, 2859/5.2=1...(6) HG13 ILE 100 - HE2 LYS 80 OK 11 100 - 11 - 2852/2.5=2, 2865/1.8=2, 2885/3.9=1, 2859/4.8=1 Peak 2876 from c13no.peaks (4.44, 2.98, 42.52 ppm; 4.61 A): 6 out of 16 assignments used, quality = 0.94: HA SER 79 + HE3 LYS 380 OK 56 100 - 56 - 3.6/1037=14, 5.4/731=9, 2877/1.8=9, 6.5/2858=6...(15) HB2 SER 79 + HE3 LYS 380 OK 47 100 - 47 - 4.5/1037=12, 2877/1.8=7, 6.5/731=7, 7.1/2858=5...(12) HA SER 79 + HE3 LYS 80 OK 46 100 - 46 - 3.6/1037=13, 5.4/731=9, 2877/1.8=7, 7.0/2863=5...(12) HB2 SER 79 + HE3 LYS 80 OK 38 100 - 38 - 4.5/1037=11, 6.5/731=7, 2877/1.8=6, ~2877=4...(10) HA PRO 109 + HE3 LYS 380 OK 13 78 - 16 - 3.8/2873=4, 2.3/2864=3, 2877/1.8=2, ~2868=2 HA PRO 109 + HE3 LYS 80 OK 12 78 - 16 - 3.8/2873=4, 2.3/2864=3, 2877/1.8=2, ~2868=2 HA VAL 77 - HE3 LYS 380 lone 8 92 - 9 - 6.3/2872=2, 2877/1.8=2 HA VAL 77 - HE3 LYS 80 lone 8 92 - 8 - 6.3/2872=2, 2877/1.8=2 HA PHE 47 - HE3 LYS 380 lone 2 97 - 3 - HA PHE 47 - HE3 LYS 80 lone 2 97 - 2 - HA PRO 126 - HE3 LYS 380 lone 2 100 - 2 - HA PRO 126 - HE3 LYS 80 lone 2 100 - 2 - HA2 GLY 57 - HE3 LYS 380 lone 1 89 - 2 - HA2 GLY 57 - HE3 LYS 80 lone 1 89 - 2 - HA GLU 41 - HE3 LYS 380 lone 1 68 - 2 - HA GLU 41 - HE3 LYS 80 lone 1 68 - 2 - Peak 2877 from c13no.peaks (4.45, 3.08, 42.52 ppm; 4.47 A): 4 out of 16 assignments used, quality = 0.92: HA SER 79 + HE2 LYS 380 OK 54 100 - 54 - 3.6/2893=11, 2876/1.8=8, 7.0/2894=5, 5.4/285=5...(20) HB2 SER 79 + HE2 LYS 380 OK 46 100 - 46 - 4.5/2893=9, 2876/1.8=7, ~2876=5, 7.1/2868=4...(17) HA SER 79 + HE2 LYS 80 OK 46 100 - 46 - 3.6/2893=11, 2876/1.8=7, 7.0/2870=5, 6.5/2868=5...(16) HB2 SER 79 + HE2 LYS 80 OK 39 100 - 39 - 4.5/2893=9, 2876/1.8=6, ~2876=4, 7.1/2868=4...(12) HA PRO 109 - HE2 LYS 380 OK 13 92 - 15 - 3.8/2874=3, 2.3/2868=3, ~2864=2, 2876/1.8=2...(6) HA PRO 109 - HE2 LYS 80 OK 13 92 - 14 - 3.8/2874=3, 2.3/2868=3, ~2864=2, 2876/1.8=2...(6) HA VAL 77 - HE2 LYS 380 OK 12 78 - 16 - 3.6/1020=3, 6.3/2871=2, 6.8/1029=2, 5.4/273=2...(7) HA VAL 77 - HE2 LYS 80 OK 11 78 - 14 - 3.6/1020=3, 6.3/2871=2, 5.4/273=2, 6.8/1029=1...(7) HA PHE 47 - HE2 LYS 380 lone 3 87 - 4 - HA PHE 47 - HE2 LYS 80 lone 3 87 - 4 - HA PRO 126 - HE2 LYS 380 lone 2 97 - 2 - HA PRO 126 - HE2 LYS 80 lone 2 97 - 2 - HA GLU 41 - HE2 LYS 380 lone 1 85 - 2 - HA GLU 41 - HE2 LYS 80 lone 1 85 - 2 - HA2 GLY 57 - HE2 LYS 380 lone 1 73 - 1 - HA2 GLY 57 - HE2 LYS 80 lone 1 73 - 1 - Peak 2878 from c13no.peaks (1.53, 1.74, 30.87 ppm; 3.46 A): 4 out of 20 assignments used, quality = 0.91: HB3 LYS 80 + QD LYS 80 OK 63 63 - 100 - 3.3=100 HB3 LYS 80 + QD LYS 380 OK 56 63 - 89 - 1.8/289=10, 3.0/2852=9, 4.8/2881=6, 4.4/2896=6...(55) HB3 ARG 78 + QD LYS 380 OK 29 100 - 29 - 2872/2.5=3, 2871/2.5=3, 7.7/2897=2, 3.5/2880=2...(14) HB3 ARG 78 + QD LYS 80 OK 23 100 - 23 - 2872/2.5=3, 2871/2.5=3, 9.0/289=2, 3.5/2880=1...(8) QG ARG 108 - QD LYS 380 lone 6 100 - 6 - QG ARG 108 - QD LYS 80 lone 6 100 - 6 - HB2 ARG 44 - QD LYS 380 lone 5 73 - 7 - HB3 LEU 68 - QD LYS 380 lone 5 97 - 5 - HB2 ARG 44 - QD LYS 80 lone 5 73 - 7 - HB3 LEU 68 - QD LYS 80 lone 5 97 - 5 - HG3 ARG 70 - QD LYS 380 lone 4 100 - 4 - HG3 ARG 70 - QD LYS 80 lone 4 100 - 4 - HB2 LEU 96 - QD LYS 380 lone 3 87 - 3 - HB2 LEU 96 - QD LYS 80 lone 3 87 - 3 - QB ALA 117 - QD LYS 380 lone 3 100 - 3 - QB ALA 117 - QD LYS 80 lone 3 100 - 3 - QB ALA 63 - QD LYS 380 lone 2 76 - 2 - QB ALA 63 - QD LYS 80 lone 2 76 - 2 - ?HB3 LEU 73 - QD LYS 380 lone 0 59 - 1 - ?HB3 LEU 73 - QD LYS 80 lone 0 59 - 1 - Peak 2879 from c13no.peaks (2.11, 1.74, 30.87 ppm; 3.93 A): 0 out of 30 assignments used, low quality = 0.25: HG2 PRO 109 - QD LYS 380 OK 14 100 - 14 - 2874/2.5=3, 2873/2.5=2, ~2864=1, ~2868=1 HG2 PRO 109 - QD LYS 80 OK 13 100 - 13 - 2874/2.5=3, 2873/2.5=2, ~2864=1, ~2868=1 HG3 PRO 97 - QD LYS 380 poor 10 97 - 10 - ~2882=2, ~3394=2, ~3395=1, 2874/2.5=1 HG3 PRO 97 - QD LYS 80 lone 9 97 - 10 - ~2882=2, ~3394=2, ~3395=1, 2874/2.5=1 HB2 PRO 112 - QD LYS 380 lone 7 96 - 7 - 2874/2.5=1 QB GLU 67 - QD LYS 380 lone 6 96 - 7 - ~2890=2, 2874/2.5=1 HB2 PRO 112 - QD LYS 80 lone 6 96 - 6 - 2874/2.5=1 QB GLU 67 - QD LYS 80 lone 6 96 - 6 - ~2890=2, 2874/2.5=1 QB PRO 75 - QD LYS 380 lone 5 81 - 6 - 2696/3.3=1 QB GLU 85 - QD LYS 380 lone 5 95 - 5 - 6.3/2853=1 QB PRO 75 - QD LYS 80 lone 5 81 - 6 - 2696/3.3=1 QB GLU 85 - QD LYS 80 lone 5 95 - 5 - 6.3/2853=1 QB GLU 114 - QD LYS 380 lone 4 100 - 4 - QB GLU 114 - QD LYS 80 lone 4 100 - 4 - QB GLN 59 - QD LYS 380 lone 3 100 - 3 - QB GLN 59 - QD LYS 80 lone 3 100 - 3 - QG GLU 90 - QD LYS 380 lone 2 57 - 3 - QG GLU 90 - QD LYS 80 lone 2 57 - 3 - HB2 LEU 118 - QD LYS 380 lone 2 97 - 2 - HB2 LEU 118 - QD LYS 80 lone 2 97 - 2 - HB2 GLU 60 - QD LYS 380 lone 1 90 - 1 - HB2 GLU 60 - QD LYS 80 lone 1 90 - 1 - HG3 PRO 98 - QD LYS 380 lone 1 99 - 1 - HG3 PRO 98 - QD LYS 80 lone 1 99 - 1 - QB GLN 105 - QD LYS 380 lone 1 92 - 1 - QB GLN 105 - QD LYS 80 lone 1 92 - 1 - HG3 PRO 40 - QD LYS 380 lone 1 100 - 1 - HG3 PRO 40 - QD LYS 80 lone 1 100 - 1 - HB3 PRO 38 - QD LYS 380 lone 1 57 - 1 - HB3 PRO 38 - QD LYS 80 lone 0 57 - 1 - Peak 2880 from c13no.peaks (3.08, 1.74, 30.87 ppm; 3.72 A): 2 out of 10 assignments used, quality = 1.00: HE2 LYS 80 + QD LYS 80 OK 100 100 - 100 - 2.5=100 HE2 LYS 80 + QD LYS 380 OK 88 100 - 88 - 1.8/2881=16, 2867/2.5=14, 2869=11, 2870/2.5=10...(34) HD2 ARG 78 - QD LYS 380 OK 22 78 - 28 - 3.5/2878=3, 2856/2.5=2, 2866/2.5=2, 2857/3.3=2...(13) HD2 ARG 78 - QD LYS 80 OK 18 78 - 24 - 3.5/2878=3, 2856/2.5=2, 2866/2.5=2, 2857/3.3=2...(12) HD2 ARG 66 - QD LYS 380 OK 18 100 - 18 - 2423/3.3=2, 285/4.2=1, 2856/2.5=1, 2857/3.3=1...(7) HD2 ARG 66 - QD LYS 80 OK 17 100 - 17 - 2423/3.3=2, 2856/2.5=1, 2857/3.3=1, 285/4.4=1 HB2 CYS 49 - QD LYS 380 lone 5 100 - 5 - HB2 CYS 49 - QD LYS 80 lone 4 100 - 4 - HB2 PHE 92 - QD LYS 380 lone 4 89 - 4 - HB2 PHE 92 - QD LYS 80 lone 4 89 - 4 - Peak 2881 from c13no.peaks (2.99, 1.74, 30.87 ppm; 3.80 A): 2 out of 4 assignments used, quality = 1.00: HE3 LYS 80 + QD LYS 80 OK 100 100 - 100 - 2.5=100 HE3 LYS 80 + QD LYS 380 OK 88 100 - 88 - 2867/2.5=15, 2862=13, 1.8/2880=12, 2863/2.5=10...(34) HB2 HIS 51 - QD LYS 380 lone 3 68 - 4 - HB2 HIS 51 - QD LYS 80 lone 3 68 - 4 - Peak 2882 from c13no.peaks (2.31, 1.17, 27.95 ppm; 4.71 A): 0 out of 18 assignments used, low quality = 0.21: QG GLU 99 - HG3 LYS 380 OK 12 71 - 16 - 4.3/2890=7, 7.0/2891=3, 6.1/424=2, 6.9/430=1 QG GLU 99 - HG3 LYS 80 OK 11 71 - 16 - 4.3/2890=7, 7.0/2891=3, 6.1/424=2, 6.9/430=1 HB2 LEU 87 - HG3 LYS 380 lone 9 93 - 9 - 3129/2.5=2, ~2853=1 HB2 LEU 87 - HG3 LYS 80 lone 8 93 - 9 - 3129/2.5=2, ~2853=1 HG2 PRO 97 - HG3 LYS 380 poor 8 60 - 14 - 2.3/3395=3, ~3394=3, ~2879=2, 2.3/737=1 HG2 PRO 97 - HG3 LYS 80 poor 8 60 - 13 - 2.3/3395=3, ~3394=3, ~2879=2 HB VAL 88 - HG3 LYS 380 lone 7 97 - 7 - 4.4/2891=2 HB VAL 88 - HG3 LYS 80 lone 6 97 - 7 - 4.4/2891=2 HB2 PRO 126 - HG3 LYS 380 lone 3 100 - 3 - HB2 PRO 126 - HG3 LYS 80 lone 2 100 - 2 - QB GLN 107 - HG3 LYS 80 lone 2 93 - 2 - QB GLN 107 - HG3 LYS 380 lone 2 93 - 2 - HG2 GLU 41 - HG3 LYS 380 lone 2 100 - 2 - HG2 GLU 41 - HG3 LYS 80 lone 2 100 - 1 - QG GLU 125 - HG3 LYS 380 lone 1 98 - 1 - QG GLU 125 - HG3 LYS 80 lone 1 98 - 1 - HG3 GLU 76 - HG3 LYS 80 lone 0 60 - 1 - HG3 GLU 76 - HG3 LYS 380 lone 0 60 - 1 - Peak 2883 from c13no.peaks (1.62, 1.17, 27.95 ppm; 3.20 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 1.8=100 HG2 LYS 80 + HG3 LYS 380 OK 73 100 - 73 - 2885=12, 2.5/2852=8, 3.0/2884=7, ~2885=6...(27) HG LEU 45 - HG3 LYS 380 OK 19 97 - 20 - 2887/3.0=2, 288/3.0=2, ~2853=2, 3.0/2854=1...(9) HG LEU 45 - HG3 LYS 80 OK 19 97 - 19 - 2887/3.0=2, 288/3.0=2, ~2853=2, 3.0/2854=1...(9) QB ALA 43 - HG3 LYS 380 lone 7 90 - 8 - 1626/3.0=3 QB ALA 43 - HG3 LYS 80 lone 7 90 - 8 - 1626/3.0=3 QB ALA 95 - HG3 LYS 380 lone 3 95 - 4 - QB ALA 95 - HG3 LYS 80 lone 3 95 - 3 - QG ARG 48 - HG3 LYS 380 lone 2 99 - 2 - QG ARG 48 - HG3 LYS 80 lone 2 99 - 2 - QG ARG 46 - HG3 LYS 380 lone 2 78 - 3 - QG ARG 46 - HG3 LYS 80 lone 2 78 - 3 - ?HB3 LEU 73 - HG3 LYS 380 lone 0 45 - 0 - ?HB3 LEU 73 - HG3 LYS 80 lone 0 45 - 0 - Peak 2884 from c13no.peaks (1.50, 1.17, 27.95 ppm; 3.76 A): 2 out of 12 assignments used, quality = 1.00: HB3 LYS 80 + HG3 LYS 80 OK 100 100 - 100 - 3.0=100 HB3 LYS 80 + HG3 LYS 380 OK 90 100 - 90 - 2848=13, 1.8/2859=10, 2886/3.0=10, 2887/1.8=10...(39) HG3 ARG 78 - HG3 LYS 380 OK 21 85 - 24 - 2886/3.0=3, 2833/7.6=2, 729/4.1=2, 7.7/1041=2...(13) HG3 ARG 78 - HG3 LYS 80 OK 18 85 - 22 - 2833/7.9=2, 2886/3.0=2, 7.7/1041=2, 729/3.9=2...(10) HB2 ARG 44 - HG3 LYS 380 lone 8 100 - 8 - 2886/3.0=1 HB2 ARG 44 - HG3 LYS 80 lone 8 100 - 8 - 2886/3.0=1 HB3 LEU 68 - HG3 LYS 380 lone 7 89 - 7 - 4.0/2891=1, 7.0/2890=1 HB3 LEU 68 - HG3 LYS 80 lone 6 89 - 7 - 4.0/2891=1 QB ALA 117 - HG3 LYS 380 lone 2 73 - 3 - QB ALA 117 - HG3 LYS 80 lone 2 73 - 3 - ?HB3 LEU 73 - HG3 LYS 380 lone 1 63 - 1 - ?HB3 LEU 73 - HG3 LYS 80 lone 1 63 - 1 - Peak 2885 from c13no.peaks (1.17, 1.62, 27.95 ppm; 3.50 A): 2 out of 6 assignments used, quality = 1.00: HG3 LYS 80 + HG2 LYS 80 OK 100 100 - 100 - 1.8=100 HG3 LYS 80 + HG2 LYS 380 OK 80 100 - 80 - 2883=15, 2852/2.5=10, 2884/3.0=8, ~2883=8...(27) ?HB3 LEU 73 - HG2 LYS 380 OK 22 97 - 23 - 2852/2.5=4, 2848/3.0=3, 2859/3.0=3, 730/4.1=3...(8) ?HB3 LEU 73 - HG2 LYS 80 OK 21 97 - 22 - 2852/2.5=3, 2848/3.0=3, 2859/3.0=3, 730/3.9=3...(8) HG13 ILE 100 - HG2 LYS 380 OK 14 100 - 14 - 2852/2.5=2, ~3466=2, 2859/3.0=1, ~2723=1...(7) HG13 ILE 100 - HG2 LYS 80 OK 13 100 - 13 - ~3466=2, 2852/2.5=1, 2859/3.0=1, 2848/3.0=1...(7) Peak 2886 from c13no.peaks (1.50, 1.87, 33.50 ppm; 3.46 A): 2 out of 12 assignments used, quality = 1.00: HB3 LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 1.8=100 HB3 LYS 80 + HB2 LYS 380 OK 87 100 - 87 - 2850=15, 2884/3.0=8, 3.0/282=8, 729/3.0=8...(43) HG3 ARG 78 - HB2 LYS 380 OK 23 85 - 27 - 5.3/1033=3, 2833/6.9=2, 729/3.0=2, ~2814=2...(14) HG3 ARG 78 - HB2 LYS 80 OK 18 85 - 21 - 2833/6.9=3, ~2814=2, 729/3.0=2, 2884/3.0=2...(11) HB2 ARG 44 - HB2 LYS 380 lone 9 100 - 9 - 5.8/1626=2 HB2 ARG 44 - HB2 LYS 80 lone 9 100 - 9 - 5.8/1626=2 HB3 LEU 68 - HB2 LYS 380 lone 5 89 - 5 - HB3 LEU 68 - HB2 LYS 80 lone 4 89 - 5 - QB ALA 117 - HB2 LYS 380 lone 2 73 - 2 - QB ALA 117 - HB2 LYS 80 lone 2 73 - 2 - ?HB3 LEU 73 - HB2 LYS 380 lone 1 63 - 1 - ?HB3 LEU 73 - HB2 LYS 80 lone 0 63 - 1 - Peak 2887 from c13no.peaks (1.62, 1.50, 33.50 ppm; 3.83 A): 2 out of 14 assignments used, quality = 1.00: HG2 LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 3.0=100 HG2 LYS 80 + HB3 LYS 380 OK 88 100 - 88 - 1.8/2884=13, 3.0/2886=11, 288/1.8=11, 2883/3.0=10...(37) HG LEU 45 - HB3 LYS 380 OK 31 97 - 32 - 2.1/2849=4, 288/1.8=4, ~2860=3, 2883/3.0=3...(11) HG LEU 45 - HB3 LYS 80 OK 30 97 - 31 - 2.1/2849=4, 288/1.8=4, ~2860=3, 2883/3.0=3...(11) QB ALA 43 - HB3 LYS 380 OK 15 90 - 16 - 1626/1.8=5, 283/3.0=1, 7.4/2849=1, 2883/3.0=1 QB ALA 43 - HB3 LYS 80 OK 15 90 - 16 - 1626/1.8=5, 283/3.0=1, 7.4/2849=1, 2883/3.0=1 QB ALA 95 - HB3 LYS 380 lone 5 95 - 5 - 3310/1.8=1 QB ALA 95 - HB3 LYS 80 lone 5 95 - 5 - 3310/1.8=1 QG ARG 46 - HB3 LYS 380 lone 4 78 - 5 - 6.9/2849=1 QG ARG 46 - HB3 LYS 80 lone 4 78 - 5 - 6.9/2849=1 QG ARG 48 - HB3 LYS 80 lone 4 99 - 4 - QG ARG 48 - HB3 LYS 380 lone 4 99 - 4 - ?HB3 LEU 73 - HB3 LYS 380 lone 0 45 - 1 - ?HB3 LEU 73 - HB3 LYS 80 lone 0 45 - 1 - Peak 2888 from c13no.peaks (8.71, 1.87, 33.50 ppm; 4.57 A): 2 out of 2 assignments used, quality = 1.00: H GLU 81 + HB2 LYS 80 OK 99 99 - 100 - 4.4=100 H GLU 81 + HB2 LYS 380 OK 87 99 - 87 - 2889/1.8=17, 2900/3.0=14, 334/4.0=14, 2896/3.3=14...(28) Peak 2889 from c13no.peaks (8.71, 1.50, 33.50 ppm; 4.80 A): 2 out of 2 assignments used, quality = 1.00: H GLU 81 + HB3 LYS 80 OK 99 99 - 100 - 4.4=100 H GLU 81 + HB3 LYS 380 OK 90 99 - 91 - 2888/1.8=20, 2900/3.0=16, 334/4.0=15, 2896/3.3=15...(29) Peak 2890 from c13no.peaks (7.38, 1.17, 27.95 ppm; 4.21 A): 0 out of 12 assignments used, low quality = 0.32: H ILE 100 - HG3 LYS 380 OK 18 93 - 19 - 4.7/2891=4, 3.0/424=3, 233=3, 4.3/2882=3...(7) H ILE 100 - HG3 LYS 80 OK 17 93 - 19 - 4.7/2891=4, 233=3, 3.0/424=3, 4.3/2882=3...(7) H GLU 67 - HG3 LYS 380 lone 9 96 - 10 - 952/3.0=2, 3.6/737=2, 4.6/2891=2 H GLU 67 - HG3 LYS 80 lone 9 96 - 9 - 952/3.0=2, 3.6/737=2, 4.6/2891=1 H ARG 103 - HG3 LYS 380 lone 4 85 - 5 - 7.8/2891=2 H ARG 103 - HG3 LYS 80 lone 4 85 - 5 - 7.8/2891=2 HZ2 TRP 72 - HG3 LYS 380 lone 2 97 - 2 - HZ2 TRP 72 - HG3 LYS 80 lone 2 97 - 2 - QE PHE 47 - HG3 LYS 380 lone 1 99 - 1 - QE PHE 47 - HG3 LYS 80 lone 1 99 - 1 - HH2 TRP 72 - HG3 LYS 380 lone 0 78 - 1 - HH2 TRP 72 - HG3 LYS 80 lone 0 78 - 1 - Peak 2891 from c13no.peaks (8.50, 1.17, 27.95 ppm; 4.94 A): 0 out of 12 assignments used, low quality = 0.38: H GLN 101 - HG3 LYS 380 OK 22 100 - 22 - 4.7/2890=8, 3.6/424=3, 4.4/430=3, 7.0/2882=2...(6) H GLN 101 - HG3 LYS 80 OK 21 100 - 21 - 4.7/2890=7, 3.6/424=3, 4.4/430=3, 7.0/2882=2...(6) H LEU 68 - HG3 LYS 380 lone 8 89 - 9 - 4.6/2890=4, 967/3.7=1 H LEU 89 - HG3 LYS 380 lone 8 96 - 8 - 4.4/2882=2, 7.2/2882=1 H LEU 68 - HG3 LYS 80 lone 8 89 - 9 - 4.6/2890=4, 967/3.9=1 H LEU 89 - HG3 LYS 80 lone 7 96 - 8 - 4.4/2882=2, 7.2/2882=1 H GLN 59 - HG3 LYS 380 lone 5 99 - 5 - 838/2.5=1 H GLN 59 - HG3 LYS 80 lone 5 99 - 5 - H GLY 127 - HG3 LYS 380 lone 3 99 - 3 - H GLY 127 - HG3 LYS 80 lone 3 99 - 3 - H ALA 116 - HG3 LYS 380 lone 2 97 - 2 - H ALA 116 - HG3 LYS 80 lone 2 97 - 2 - Peak 2893 from c13no.peaks (9.08, 3.08, 42.52 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.99: H LYS 80 + HE2 LYS 380 OK 90 96 - 94 - 1037/1.8=23, 2897/2.5=18, ~731=14, 1039=13...(29) H LYS 80 + HE2 LYS 80 OK 87 96 - 92 - 6.9=48, 1037/1.8=22, ~731=14, 4.9/2870=13...(28) Peak 2894 from c13no.peaks (8.70, 3.08, 42.52 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.98: H GLU 81 + HE2 LYS 380 OK 88 100 - 88 - 2896/2.5=20, 4.7/2893=14, 1047/3.7=13, 2888/5.2=13...(22) H GLU 81 + HE2 LYS 80 OK 83 100 - 83 - 8.0=32, 2896/2.5=21, 1047/3.9=14, 1049/4.8=14...(20) H ARG 66 - HE2 LYS 380 OK 14 60 - 23 - 3.3/2868=3, 3.0/184=3, ~2864=2, 940=2...(9) H ARG 66 - HE2 LYS 80 OK 14 60 - 23 - 3.3/2868=3, 3.0/184=3, ~2864=2, 4.3/2416=2...(9) Peak 2895 from c13no.peaks (9.09, 2.98, 42.52 ppm; 5.50 A): 2 out of 2 assignments used, quality = 0.99: H LYS 80 + HE3 LYS 380 OK 94 100 - 94 - 1037=25, 2893/1.8=20, 2.9/731=20, 2897/2.5=19...(22) H LYS 80 + HE3 LYS 80 OK 91 100 - 91 - 6.9=51, 2893/1.8=20, 2.9/731=19, 4.9/2863=14...(20) Peak 2896 from c13no.peaks (8.71, 1.74, 30.87 ppm; 4.90 A): 2 out of 2 assignments used, quality = 0.99: H GLU 81 + QD LYS 80 OK 90 99 - 91 - 5.7=64, 1049/3.3=16, 1047/2.5=15, 334/5.1=13...(21) H GLU 81 + QD LYS 380 OK 86 99 - 86 - 2888/3.3=16, 2889/3.3=15, 1047/2.5=13, 2900/4.2=13...(25) Peak 2897 from c13no.peaks (9.09, 1.74, 30.87 ppm; 5.35 A): 2 out of 2 assignments used, quality = 1.00: H LYS 80 + QD LYS 80 OK 100 100 - 100 - 5.1=100 H LYS 80 + QD LYS 380 OK 96 100 - 96 - 1037/2.5=22, 2893/2.5=18, 2898/3.3=16, 2899/3.3=16...(35) Peak 2898 from c13no.peaks (9.09, 1.50, 33.50 ppm; 5.50 A): 2 out of 2 assignments used, quality = 1.00: H LYS 80 + HB3 LYS 80 OK 100 100 - 100 - 4.0=100 H LYS 80 + HB3 LYS 380 OK 97 100 - 97 - 2899/1.8=20, 2901/3.0=18, 2897/3.3=17, 334/4.6=17...(34) Peak 2899 from c13no.peaks (9.09, 1.87, 33.50 ppm; 5.50 A): 2 out of 2 assignments used, quality = 1.00: H LYS 80 + HB2 LYS 80 OK 100 100 - 100 - 4.0=100 H LYS 80 + HB2 LYS 380 OK 96 100 - 97 - 2898/1.8=20, 2901/3.0=18, 2897/3.3=17, 334/4.6=17...(30) Peak 2900 from c13no.peaks (8.71, 3.79, 61.68 ppm; 4.83 A): 2 out of 2 assignments used, quality = 1.00: H GLU 81 + HA LYS 80 OK 99 99 - 100 - 3.6=100 H GLU 81 + HA LYS 380 OK 91 99 - 92 - 334/2.9=19, 2888/3.0=16, 2889/3.0=16, 2896/4.2=13...(32) Peak 2901 from c13no.peaks (9.09, 3.79, 61.68 ppm; 5.28 A): 2 out of 2 assignments used, quality = 1.00: H LYS 80 + HA LYS 80 OK 100 100 - 100 - 2.9=100 H LYS 80 + HA LYS 380 OK 94 100 - 94 - 334/3.6=19, 2898/3.0=16, 2899/3.0=16, 4.7/2900=14...(30) Peak 2903 from c13no.peaks (8.25, 3.79, 61.68 ppm; 4.89 A): 4 out of 4 assignments used, quality = 0.87: H MET 83 + HA LYS 380 OK 60 97 - 62 - 350/3.6=16, 349/5.7=8, 2918/5.4=8, 4.6/2904=8...(18) H MET 83 + HA LYS 80 OK 53 97 - 54 - 350/3.6=16, 2918/5.4=8, 338/6.8=8, 4.6/2904=7...(15) H GLU 125 + HA LYS 380 OK 16 100 - 16 - 336/3.6=3, 606=3, 2918/5.4=2, 338/6.9=1 H GLU 125 + HA LYS 80 OK 14 100 - 14 - 336/3.6=3, 606=3, 2918/5.4=2, 338/6.8=1 Peak 2904 from c13no.peaks (8.05, 3.79, 61.68 ppm; 5.18 A): 4 out of 10 assignments used, quality = 0.87: H LEU 84 + HA LYS 380 OK 57 99 - 58 - 4.6/2903=12, 2917/5.4=9, 337/3.6=7, 387=5...(18) H LEU 84 + HA LYS 80 OK 52 99 - 52 - 4.6/2903=10, 2917/5.4=7, 337/3.6=7, 387=5...(15) H ARG 78 + HA LYS 380 OK 27 65 - 41 - 7.1/2901=7, 297/5.7=6, 337/3.6=5, 298/7.9=4...(15) H ARG 78 + HA LYS 80 OK 16 65 - 24 - 337/3.6=5, 4.9/729=2, 2917/5.4=2, 301/6.5=2...(10) H CYS 49 - HA LYS 380 lone 7 68 - 10 - 2917/5.4=2, 337/3.6=1 H CYS 49 - HA LYS 80 lone 6 68 - 9 - 2917/5.4=2, 337/3.6=1 H GLY 106 - HA LYS 380 lone 4 95 - 4 - H GLY 106 - HA LYS 80 lone 3 95 - 4 - H ALA 102 - HA LYS 380 lone 2 63 - 4 - H ALA 102 - HA LYS 80 lone 2 63 - 4 - Peak 2905 from c13no.peaks (7.86, 3.79, 61.68 ppm; 4.98 A): 2 out of 14 assignments used, quality = 0.96: H GLN 82 + HA LYS 80 OK 80 99 - 81 - 6.8=38, 339/3.6=21, 4.6/2903=9, 1060/3.0=8...(20) H GLN 82 + HA LYS 380 OK 79 99 - 80 - 339/3.6=19, 4.6/2900=12, 4.6/2903=11, 340/5.7=10...(28) H GLU 85 - HA LYS 380 OK 41 90 - 46 - 4.6/2904=8, 7.6/2903=5, 335/3.6=5, 386=4...(18) H GLU 85 - HA LYS 80 OK 38 90 - 42 - 4.6/2904=7, 7.6/2903=5, 335/3.6=4, 386=4...(18) H ALA 43 - HA LYS 380 OK 18 100 - 18 - ~1626=4, 2.9/283=2, 696/7.0=2, 335/3.6=1...(7) H ALA 43 - HA LYS 80 OK 17 100 - 17 - ~1626=4, 2.9/283=2, 696/7.2=2, 335/3.6=1...(6) HE21 GLN 71 - HA LYS 380 lone 7 99 - 7 - HE21 GLN 71 - HA LYS 80 lone 6 99 - 6 - H GLU 114 - HA LYS 380 lone 4 65 - 7 - H GLU 114 - HA LYS 80 lone 4 65 - 6 - H ALA 42 - HA LYS 380 lone 4 85 - 5 - 5.8/283=1 H ALA 42 - HA LYS 80 lone 4 85 - 4 - 5.8/283=1 H LEU 118 - HA LYS 380 lone 3 76 - 4 - H LEU 118 - HA LYS 80 lone 3 76 - 4 - Peak 2906 from c13no.peaks (3.85, 2.42, 37.34 ppm; 3.63 A): 2 out of 36 assignments used, quality = 0.95: HA GLU 81 + HG2 GLU 81 OK 86 96 - 90 - 4.0=74, 2907/1.8=19, 3.0/2912=12, 3.0/298=9...(17) HA GLU 81 + HG2 GLU 381 OK 65 96 - 69 - 2907/1.8=15, 294=12, 3.0/2912=11, 293/3.0=9...(21) HA3 GLY 110 - HG2 GLU 385 lone 4 37 - 10 - ~3043=4, 3.5/3039=2, ~1253=1 HA3 GLY 110 - HG2 GLU 85 lone 4 37 - 10 - ~3043=4, 3.5/3039=2, ~1253=1 HA GLU 81 - HG2 GLU 385 lone 4 58 - 6 - 2916/4.9=2, 2917/8.0=2 HA GLU 81 - HG2 GLU 85 lone 3 58 - 6 - 2916/5.0=2, 2917/8.0=1 HA GLU 54 - HG2 GLU 381 lone 2 93 - 3 - HA GLU 54 - HG2 GLU 81 lone 2 93 - 3 - HD3 PRO 98 - HG2 GLU 381 lone 2 97 - 2 - HD3 PRO 98 - HG2 GLU 81 lone 2 97 - 2 - HA3 GLY 110 - HG2 GLU 81 lone 2 68 - 2 - HA3 GLY 110 - HG2 GLU 381 lone 2 68 - 2 - HA ARG 48 - HG2 GLU 381 lone 2 97 - 2 - HA ARG 48 - HG2 GLU 81 lone 1 97 - 1 - HD2 PRO 40 - HG2 GLU 381 lone 1 100 - 1 - HD2 PRO 40 - HG2 GLU 81 lone 1 100 - 1 - HD2 PRO 40 - HG2 GLU 85 lone 1 65 - 2 - HD2 PRO 40 - HG2 GLU 385 lone 1 65 - 2 - HD2 PRO 126 - HG2 GLU 381 lone 1 76 - 2 - HD2 PRO 126 - HG2 GLU 81 lone 1 76 - 1 - QA GLY 128 - HG2 GLU 381 lone 1 99 - 1 - QA GLY 128 - HG2 GLU 81 lone 1 99 - 1 - HD3 PRO 98 - HG2 GLU 385 lone 1 61 - 1 - HD3 PRO 98 - HG2 GLU 85 lone 1 61 - 1 - HD2 PRO 97 - HG2 GLU 381 lone 1 65 - 1 - HD2 PRO 97 - HG2 GLU 81 lone 1 65 - 1 - HD2 PRO 97 - HG2 GLU 385 lone 0 36 - 1 - HD2 PRO 97 - HG2 GLU 85 lone 0 36 - 1 - HA GLU 54 - HG2 GLU 85 lone 0 56 - 1 - HA GLU 54 - HG2 GLU 385 lone 0 56 - 1 - HA ARG 48 - HG2 GLU 385 lone 0 60 - 1 - HA ARG 48 - HG2 GLU 85 lone 0 60 - 1 - QA GLY 128 - HG2 GLU 385 lone 0 63 - 0 - QA GLY 128 - HG2 GLU 85 lone 0 63 - 0 - HD2 PRO 126 - HG2 GLU 385 lone 0 42 - 0 - HD2 PRO 126 - HG2 GLU 85 lone 0 42 - 0 - Peak 2907 from c13no.peaks (3.85, 2.22, 37.34 ppm; 3.44 A): 2 out of 18 assignments used, quality = 0.92: HA GLU 81 + HG3 GLU 81 OK 80 96 - 84 - 4.0=63, 2906/1.8=15, 3.0/2913=10, ~2912=7...(16) HA GLU 81 + HG3 GLU 381 OK 61 96 - 64 - 1375=13, 2906/1.8=11, 3.0/2913=9, 293/3.0=8...(21) HA GLU 54 - HG3 GLU 381 lone 2 93 - 2 - HA GLU 54 - HG3 GLU 81 lone 2 93 - 2 - HD3 PRO 98 - HG3 GLU 381 lone 2 97 - 1 - HD3 PRO 98 - HG3 GLU 81 lone 1 97 - 1 - HA ARG 48 - HG3 GLU 381 lone 1 97 - 1 - HA ARG 48 - HG3 GLU 81 lone 1 97 - 1 - HA3 GLY 110 - HG3 GLU 81 lone 1 68 - 2 - HA3 GLY 110 - HG3 GLU 381 lone 1 68 - 2 - HD2 PRO 40 - HG3 GLU 381 lone 1 100 - 1 - HD2 PRO 40 - HG3 GLU 81 lone 1 100 - 1 - HD2 PRO 126 - HG3 GLU 381 lone 1 76 - 1 - QA GLY 128 - HG3 GLU 381 lone 1 99 - 1 - QA GLY 128 - HG3 GLU 81 lone 1 99 - 1 - HD2 PRO 126 - HG3 GLU 81 lone 1 76 - 1 - HD2 PRO 97 - HG3 GLU 381 lone 1 65 - 1 - HD2 PRO 97 - HG3 GLU 81 lone 0 65 - 1 - Peak 2911 from c13no.peaks (7.85, 2.42, 37.34 ppm; 3.58 A): 6 out of 28 assignments used, quality = 0.93: H GLN 82 + HG2 GLU 81 OK 65 100 - 66 - 4.9=38, 3.6/2906=10, 1062/3.0=9, 2914/1.8=9...(13) H GLN 82 + HG2 GLU 381 OK 46 100 - 47 - 3.6/2906=8, 339/5.0=7, 4.6/2912=7, 2914/1.8=7...(13) H GLU 85 + HG2 GLU 85 OK 30 49 - 61 - 5.0=38, 3037/1.8=9, 3.0/326=8, ~1389=7...(11) H GLU 85 + HG2 GLU 381 OK 20 85 - 23 - 1085=5, 1083/1.8=3, 1086/3.0=3, 2916/4.0=2...(10) H GLU 85 + HG2 GLU 81 OK 19 85 - 22 - 1085=5, 1083/1.8=3, 1086/3.0=3, 2916/4.0=2...(10) H GLU 85 + HG2 GLU 385 OK 19 49 - 38 - 1085=7, 3037/1.8=5, 384/3.6=4, 358/5.2=4...(17) H ALA 43 - HG2 GLU 381 lone 9 100 - 9 - 696=2, 2914/1.8=1 H ALA 43 - HG2 GLU 81 lone 8 100 - 8 - 696=2, 2914/1.8=1 H GLN 82 - HG2 GLU 85 poor 7 65 - 11 - 3042/2.5=3, 3037/1.8=2, 3044/3.7=2 H GLN 82 - HG2 GLU 385 poor 7 65 - 10 - 3042/2.5=3, 3037/1.8=2, 3044/3.6=2 H ALA 43 - HG2 GLU 385 lone 6 64 - 9 - 3037/1.8=2, 696=2, 3042/2.5=1 H ALA 43 - HG2 GLU 85 lone 6 64 - 9 - 3037/1.8=2, 696=2, 3042/2.5=1 H GLU 114 - HG2 GLU 385 poor 5 41 - 14 - 3042/2.5=2, 3037/1.8=2, 1276=2 H GLU 114 - HG2 GLU 85 poor 5 41 - 13 - 3042/2.5=2, 3037/1.8=2, 1276=2 HE21 GLN 71 - HG2 GLU 381 lone 5 97 - 5 - HE21 GLN 71 - HG2 GLU 81 lone 4 97 - 4 - H GLU 114 - HG2 GLU 381 lone 3 73 - 4 - H GLU 114 - HG2 GLU 81 lone 3 73 - 4 - HE21 GLN 71 - HG2 GLU 385 lone 3 61 - 5 - 270/1.8=1 HE21 GLN 71 - HG2 GLU 85 lone 3 61 - 5 - 270/1.8=1 H ALA 42 - HG2 GLU 381 lone 3 78 - 3 - 4.7/696=1 H ALA 42 - HG2 GLU 81 lone 3 78 - 3 - 4.7/696=1 H LEU 118 - HG2 GLU 385 lone 3 47 - 5 - 3042/2.5=1, 3037/1.8=1 H LEU 118 - HG2 GLU 85 lone 3 47 - 5 - 3042/2.5=1, 3037/1.8=1 H ALA 42 - HG2 GLU 385 lone 2 44 - 6 - 4.7/696=1, 3037/1.8=1 H ALA 42 - HG2 GLU 85 lone 2 44 - 5 - 4.7/696=1 H LEU 118 - HG2 GLU 381 lone 2 83 - 3 - H LEU 118 - HG2 GLU 81 lone 2 83 - 3 - Peak 2912 from c13no.peaks (8.71, 2.42, 37.34 ppm; 4.15 A): 2 out of 4 assignments used, quality = 0.98: H GLU 81 + HG2 GLU 81 OK 88 100 - 88 - 5.1=54, 2913/1.8=19, 2920/3.0=17, 2921/3.0=16...(19) H GLU 81 + HG2 GLU 381 OK 81 100 - 81 - 2913/1.8=17, 1052=14, 2920/3.0=13, 2921/3.0=13...(26) H GLU 81 - HG2 GLU 385 lone 5 65 - 8 - 335/4.9=3, 337/8.0=2, 1046/7.8=1 H GLU 81 - HG2 GLU 85 lone 5 65 - 8 - 335/5.0=2, 337/8.0=2, 1046/7.7=1 Peak 2913 from c13no.peaks (8.71, 2.22, 37.34 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.98: H GLU 81 + HG3 GLU 81 OK 91 100 - 91 - 5.1=61, 2912/1.8=20, 3.0/2907=19, 2920/3.0=18...(19) H GLU 81 + HG3 GLU 381 OK 82 100 - 82 - 2912/1.8=18, 3.0/2907=15, 2920/3.0=14, 2921/3.0=14...(26) Peak 2914 from c13no.peaks (7.85, 2.22, 37.34 ppm; 4.19 A): 2 out of 14 assignments used, quality = 0.94: H GLN 82 + HG3 GLU 81 OK 83 100 - 84 - 4.9=62, 3.6/2907=16, 1062/3.0=12, 4.6/2913=11...(16) H GLN 82 + HG3 GLU 381 OK 62 100 - 62 - 3.6/2907=12, 339/5.0=10, 4.6/2913=10, 1058=9...(18) H GLU 85 - HG3 GLU 381 OK 29 85 - 34 - 1085/1.8=5, 1086/3.0=4, 5.1/3028=3, 2916/4.0=3...(14) H GLU 85 - HG3 GLU 81 OK 28 85 - 33 - 1085/1.8=5, 1086/3.0=3, 5.1/3028=3, 2916/4.0=3...(14) H ALA 43 - HG3 GLU 381 OK 11 100 - 11 - 696/1.8=3, 2919/3.0=1 H ALA 43 - HG3 GLU 81 OK 11 100 - 11 - 696/1.8=3, 2919/3.0=1 H GLU 114 - HG3 GLU 381 lone 7 73 - 10 - 3.6/491=2, 4.6/1267=1, 4.6/3849=1, 4.6/495=1 H GLU 114 - HG3 GLU 81 lone 7 73 - 9 - 3.6/491=2, 4.6/1267=1, 4.6/3849=1 HE21 GLN 71 - HG3 GLU 381 lone 5 97 - 5 - HE21 GLN 71 - HG3 GLU 81 lone 5 97 - 5 - H LEU 118 - HG3 GLU 381 lone 3 83 - 3 - H LEU 118 - HG3 GLU 81 lone 3 83 - 3 - H ALA 42 - HG3 GLU 381 lone 2 78 - 3 - H ALA 42 - HG3 GLU 81 lone 2 78 - 3 - Peak 2915 from c13no.peaks (8.71, 3.83, 61.06 ppm; 3.68 A): 2 out of 2 assignments used, quality = 1.00: H GLU 81 + HA GLU 81 OK 100 100 - 100 - 3.0=100 H GLU 81 + HA GLU 381 OK 79 100 - 80 - 345=17, 339/3.6=12, 2920/3.0=11, 2921/3.0=11...(29) Peak 2916 from c13no.peaks (7.86, 3.83, 61.06 ppm; 4.13 A): 2 out of 12 assignments used, quality = 0.98: H GLN 82 + HA GLU 81 OK 95 95 - 100 - 3.6=100 H GLN 82 + HA GLU 381 OK 71 95 - 76 - 339/3.0=16, 1053=15, 4.6/2915=10, 1062/3.0=8...(26) H GLU 85 - HA GLU 381 OK 37 97 - 38 - 4.6/2917=7, 335/3.0=4, 1086/3.0=4, 356/6.9=4...(13) H GLU 85 - HA GLU 81 OK 32 97 - 33 - 4.6/2917=6, 335/3.0=4, 1086/3.0=4, 356/6.9=4...(11) H ALA 43 - HA GLU 381 OK 12 100 - 12 - 696/4.0=2, 335/3.0=1, 2919/3.0=1 H ALA 43 - HA GLU 81 OK 11 100 - 11 - 696/4.0=2, 335/3.0=1 HE21 GLN 71 - HA GLU 381 lone 6 100 - 6 - HE21 GLN 71 - HA GLU 81 lone 5 100 - 5 - H ALA 42 - HA GLU 381 lone 3 95 - 3 - H ALA 42 - HA GLU 81 lone 3 95 - 3 - H LEU 118 - HA GLU 381 lone 2 60 - 4 - H LEU 118 - HA GLU 81 lone 2 60 - 4 - Peak 2917 from c13no.peaks (8.05, 3.83, 61.06 ppm; 4.17 A): 3 out of 8 assignments used, quality = 0.60: H LEU 84 + HA GLU 381 OK 37 100 - 37 - 4.6/2918=6, 337/3.0=6, 353/6.9=4, 2904/5.4=4...(14) H LEU 84 + HA GLU 81 OK 29 100 - 29 - 4.6/2918=7, 337/3.0=5, 2904/5.4=4, 354/3.6=4...(8) H ARG 78 + HA GLU 381 OK 11 83 - 13 - 337/3.0=4, 2904/5.4=2, 348/6.9=1 H ARG 78 - HA GLU 81 poor 9 83 - 11 - 337/3.0=4, 2904/5.4=1, 301/7.9=1, 348/6.9=1 H CYS 49 - HA GLU 381 lone 6 85 - 7 - H CYS 49 - HA GLU 81 lone 6 85 - 7 - H GLY 106 - HA GLU 381 lone 3 83 - 3 - H GLY 106 - HA GLU 81 lone 3 83 - 3 - Peak 2918 from c13no.peaks (8.26, 3.83, 61.06 ppm; 5.11 A): 4 out of 4 assignments used, quality = 0.92: H MET 83 + HA GLU 81 OK 69 90 - 77 - 6.9=41, 338/3.6=19, 350/3.0=17, 4.6/2917=9...(13) H MET 83 + HA GLU 381 OK 64 90 - 71 - 350/3.0=18, 338/3.6=16, 4.6/2917=11, 4.6/1053=10...(18) H GLU 125 + HA GLU 381 OK 17 99 - 17 - 338/3.6=3, 336/3.0=3, 2903/5.4=3, 1334/3.0=1...(6) H GLU 125 + HA GLU 81 OK 16 99 - 16 - 336/3.0=3, 338/3.6=3, 2903/5.4=2, 1334/3.0=1...(6) Peak 2919 from c13no.peaks (7.85, 1.94, 29.28 ppm; 3.87 A): 3 out of 42 assignments used, quality = 0.93: H GLN 82 + HB3 GLU 81 OK 77 100 - 77 - 4.6=59, 339/4.0=12, 2914/3.0=8, 2922/1.8=8...(15) H GLN 82 + HB3 GLU 381 OK 59 100 - 60 - 339/3.9=12, 1053/3.0=9, 3.6/293=9, 4.6/2920=8...(19) H GLU 85 + HB3 GLU 381 OK 21 85 - 25 - 1086/1.8=4, 1085/3.0=4, 2916/3.0=3, 1083/3.0=3...(9) H GLU 114 - HB3 GLU 113 OK 21 28 - 73 - 4.6=59, 3828/1.8=7, 536/4.0=6, 3819/3.0=6...(12) H GLU 85 - HB3 GLU 81 OK 20 85 - 23 - 1086/1.8=4, 1085/3.0=4, 2916/3.0=3, 1083/3.0=3...(9) H GLN 82 - HB3 GLU 413 OK 14 47 - 31 - 1056/2.8=6, 1059=5, 3819/2.8=4, 3828/1.8=4...(8) H GLN 82 - HB3 GLU 113 OK 14 47 - 30 - 1056/3.0=5, 1059=5, 1058/3.0=3, 3828/1.8=3...(8) H GLU 114 - HB3 GLU 413 OK 13 28 - 46 - 536/3.8=6, 3817/2.8=5, 3828/1.8=5, 3819/2.8=5...(18) H ALA 43 - HB3 GLU 381 OK 12 100 - 12 - 696/3.0=2, 2.9/1627=2, 2914/3.0=1, 2922/1.8=1 H ALA 43 - HB3 GLU 81 OK 11 100 - 11 - 696/3.0=2, 2.9/1627=1, 2914/3.0=1, 2922/1.8=1 H ALA 43 - HB2 ARG 374 lone 7 85 - 8 - 693/8.4=2, 694/6.1=1 H LEU 118 - HB3 GLU 113 poor 7 33 - 20 - 3817/3.0=2, 3819/3.0=2, 3828/1.8=2, 3822/3.0=2...(6) H LEU 118 - HB3 GLU 413 poor 6 33 - 19 - 3817/2.8=3, 3819/2.8=2, 536/3.8=2, 3822/3.0=2...(6) HE21 GLN 71 - HB3 GLU 381 lone 5 97 - 5 - H ALA 43 - HB2 ARG 74 lone 5 85 - 6 - 694/5.9=1 HE21 GLN 71 - HB2 ARG 74 lone 5 81 - 6 - 192/4.5=3, 282/7.5=1 H GLU 114 - HB3 GLU 381 lone 5 73 - 6 - HE21 GLN 71 - HB3 GLU 81 lone 4 97 - 4 - H GLU 114 - HB3 GLU 81 lone 4 73 - 6 - HE21 GLN 71 - HB2 ARG 374 lone 4 81 - 5 - 192/4.8=2 H LEU 118 - HB3 GLU 381 lone 3 83 - 4 - H LEU 118 - HB3 GLU 81 lone 3 83 - 4 - H ALA 42 - HB3 GLU 381 lone 3 78 - 4 - H GLU 114 - HB2 ARG 374 lone 3 57 - 5 - H ALA 42 - HB3 GLU 81 lone 3 78 - 4 - H GLU 114 - HB2 ARG 74 lone 3 57 - 5 - H GLN 82 - HB2 ARG 74 lone 2 85 - 2 - H GLN 82 - HB2 ARG 374 lone 2 85 - 2 - H ALA 42 - HB2 ARG 74 lone 2 61 - 3 - H ALA 42 - HB2 ARG 374 lone 2 61 - 3 - H ALA 43 - HB3 GLU 413 lone 2 46 - 3 - H ALA 43 - HB3 GLU 113 lone 1 46 - 3 - H GLU 85 - HB2 ARG 374 lone 1 67 - 2 - H GLU 85 - HB2 ARG 74 lone 1 67 - 2 - H LEU 118 - HB2 ARG 374 lone 1 65 - 2 - H GLU 85 - HB3 GLU 413 lone 1 34 - 3 - H LEU 118 - HB2 ARG 74 lone 1 65 - 2 - H GLU 85 - HB3 GLU 113 lone 1 34 - 3 - HE21 GLN 71 - HB3 GLU 113 lone 1 43 - 2 - HE21 GLN 71 - HB3 GLU 413 lone 1 43 - 2 - H ALA 42 - HB3 GLU 413 lone 0 31 - 1 - H ALA 42 - HB3 GLU 113 lone 0 31 - 1 - Peak 2920 from c13no.peaks (8.71, 1.94, 29.28 ppm; 3.80 A): 2 out of 6 assignments used, quality = 0.99: H GLU 81 + HB3 GLU 81 OK 95 100 - 95 - 4.0=85, 2921/1.8=18, 2913/3.0=13, 2912/3.0=12...(19) H GLU 81 + HB3 GLU 381 OK 75 100 - 75 - 2921/1.8=14, 2915/3.0=13, 2912/3.0=12, 2913/3.0=11...(25) H GLU 81 - HB3 GLU 413 poor 7 47 - 16 - 3.0/293=2, 2921/1.8=2, 4.6/1059=2, 1051/2.8=2...(7) H GLU 81 - HB3 GLU 113 poor 7 47 - 15 - 3.0/293=2, 2921/1.8=2, 4.6/1059=2, 1051/3.0=2...(6) H GLU 81 - HB2 ARG 374 lone 2 85 - 2 - H GLU 81 - HB2 ARG 74 lone 2 85 - 2 - Peak 2921 from c13no.peaks (8.71, 2.01, 29.28 ppm; 3.78 A): 2 out of 6 assignments used, quality = 0.99: H GLU 81 + HB2 GLU 81 OK 94 100 - 94 - 4.0=84, 2920/1.8=19, 2913/3.0=13, 2912/3.0=12...(19) H GLU 81 + HB2 GLU 381 OK 76 100 - 77 - 2920/1.8=15, 2915/3.0=13, 2912/3.0=11, 2913/3.0=11...(25) H GLU 81 - HB2 GLU 413 OK 12 66 - 18 - 3830/1.8=4, 3.0/292=2, 1050=2, 1051/2.8=2...(8) H GLU 81 - HB2 GLU 113 OK 11 66 - 17 - 3830/1.8=4, 3.0/292=2, 1050=2, 1051/3.0=2...(7) H GLU 81 - HB3 GLU 360 lone 2 96 - 2 - H GLU 81 - HB3 GLU 60 lone 2 96 - 2 - Peak 2922 from c13no.peaks (7.85, 2.01, 29.28 ppm; 3.63 A): 4 out of 42 assignments used, quality = 0.92: H GLN 82 + HB2 GLU 81 OK 71 100 - 72 - 4.6=48, 1062/1.8=13, 339/4.0=11, 2914/3.0=7...(13) H GLN 82 + HB2 GLU 381 OK 52 100 - 52 - 339/3.9=11, 1062/1.8=9, 1053/3.0=8, 4.6/2921=7...(15) H GLU 114 + HB2 GLU 113 OK 27 42 - 64 - 4.6=48, 5.4/3851=6, 536/4.0=6, 3826/1.8=6...(12) H GLU 85 + HB2 GLU 381 OK 20 85 - 24 - 1086=5, 1085/3.0=3, 2916/3.0=3, 1083/3.0=3...(10) H GLU 85 - HB2 GLU 81 OK 19 85 - 23 - 1086=4, 1085/3.0=3, 2916/3.0=3, 1083/3.0=3...(10) H GLN 82 - HB2 GLU 413 OK 19 66 - 29 - 1059/1.8=8, 1056/2.8=5, 1058/2.8=3, 3.6/292=2...(7) H GLN 82 - HB2 GLU 113 OK 18 66 - 28 - 1059/1.8=8, 1056/3.0=5, 1058/3.0=3, 3.6/292=2...(8) H GLU 114 - HB2 GLU 413 OK 17 42 - 42 - 536/3.8=6, 3.6/490=5, 3817/2.8=5, 3819/2.8=4...(17) H ALA 43 - HB2 GLU 381 lone 9 100 - 9 - 696/3.0=2, 2919/1.8=1 H ALA 43 - HB2 GLU 81 lone 9 100 - 9 - 696/3.0=2, 2919/1.8=1 H LEU 118 - HB2 GLU 113 poor 7 49 - 14 - 3817/3.0=2, 3826/1.8=2, 3819/3.0=2, 3822/3.0=2 H LEU 118 - HB2 GLU 413 poor 7 49 - 14 - 3817/2.8=2, 3819/2.8=2, 3826/1.8=2, 536/3.8=2 H GLU 114 - HB2 GLU 381 lone 5 73 - 7 - 3.6/490=1 H GLU 114 - HB2 GLU 81 lone 5 73 - 7 - 3.6/490=1 H GLU 114 - HB3 GLU 360 lone 5 68 - 7 - 1276/3.0=2 H GLU 114 - HB3 GLU 60 lone 5 68 - 7 - 1276/3.0=2 H GLN 82 - HB3 GLU 360 lone 4 96 - 4 - 1057/3.0=1 HE21 GLN 71 - HB2 GLU 381 lone 4 97 - 4 - H GLN 82 - HB3 GLU 60 lone 4 96 - 4 - 1057/3.0=1 HE21 GLN 71 - HB2 GLU 81 lone 4 97 - 4 - H LEU 118 - HB3 GLU 360 lone 3 77 - 4 - H LEU 118 - HB3 GLU 60 lone 3 77 - 4 - H GLU 85 - HB3 GLU 360 lone 2 79 - 3 - H GLU 85 - HB3 GLU 60 lone 2 79 - 3 - H LEU 118 - HB2 GLU 381 lone 2 83 - 3 - H LEU 118 - HB2 GLU 81 lone 2 83 - 3 - H ALA 42 - HB2 GLU 381 lone 2 78 - 2 - H ALA 43 - HB2 GLU 413 lone 2 66 - 3 - H ALA 42 - HB2 GLU 81 lone 2 78 - 2 - H ALA 43 - HB2 GLU 113 lone 2 66 - 2 - H GLU 85 - HB2 GLU 413 lone 2 50 - 3 - H GLU 85 - HB2 GLU 113 lone 2 50 - 3 - H ALA 43 - HB3 GLU 360 lone 1 96 - 1 - H ALA 43 - HB3 GLU 60 lone 1 96 - 1 - HE21 GLN 71 - HB3 GLU 360 lone 1 93 - 1 - HE21 GLN 71 - HB3 GLU 60 lone 1 93 - 1 - HE21 GLN 71 - HB2 GLU 113 lone 1 62 - 1 - HE21 GLN 71 - HB2 GLU 413 lone 1 62 - 1 - H ALA 42 - HB3 GLU 360 lone 0 72 - 0 - H ALA 42 - HB3 GLU 60 lone 0 72 - 0 - H ALA 42 - HB2 GLU 413 lone 0 45 - 1 - H ALA 42 - HB2 GLU 113 lone 0 45 - 1 - Peak 2923 from c13no.peaks (6.35, 2.44, 34.75 ppm; 5.50 A): 0 out of 0 assignments used, low quality = 0.00: Peak 2924 from c13no.peaks (5.04, 2.00, 29.65 ppm; 5.50 A): 0 out of 2 assignments used, low quality = 0.00: HA SER 111 - QB GLN 382 lone 7 90 - 7 - ~541=2, ~2932=1, 4.8/306=1 HA SER 111 - QB GLN 82 lone 7 90 - 7 - ~541=2, ~2932=1, 4.8/306=1 Peak 2925 from c13no.peaks (4.89, 3.95, 58.89 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.74: HA TRP 72 + HA GLN 71 OK 58 58 - 100 - 5.3=100 HA TRP 72 + HA GLN 371 OK 38 58 - 65 - 227/3.6=14, 231/6.2=11, 228/6.2=11, ~225=9...(15) HA TRP 72 - HA GLN 382 lone 7 100 - 7 - ~1055=2, 6.6/3177=1 HA TRP 72 - HA GLN 82 lone 7 100 - 7 - ~1055=2, 6.6/3177=1 HA TRP 72 - HA LEU 389 lone 3 81 - 4 - 6.6/3177=2 HA TRP 72 - HA LEU 89 lone 3 81 - 4 - 6.6/3177=2 Peak 2928 from c13no.peaks (8.33, 2.44, 34.75 ppm; 3.72 A): 4 out of 8 assignments used, quality = 0.87: H GLN 71 + HG3 GLN 71 OK 59 84 - 70 - 5.0=41, 2624/1.8=17, 275/2.5=11, 3.0/1348=8...(9) H GLN 71 + HG3 GLN 371 OK 58 84 - 70 - 2624/1.8=17, 272=14, 2629/2.5=10, 2630/3.9=8...(22) H ARG 74 + HG3 GLN 371 OK 15 75 - 20 - 2610/7.0=3, 291/5.2=2, 2647/7.6=2, 289/7.6=2...(10) H ARG 74 + HG3 GLN 71 OK 13 75 - 18 - 2610/6.9=3, 2098/6.7=2, 291/5.5=2, 313/3.9=2...(9) H GLN 71 - QG GLN 382 lone 8 85 - 9 - 272=2, 276/2.1=1, 3026/8.8=1 H GLN 71 - QG GLN 82 lone 8 85 - 9 - 272=2, 3026/8.5=1, 276/2.1=1 H ARG 74 - QG GLN 82 lone 3 76 - 4 - H ARG 74 - QG GLN 382 lone 2 76 - 3 - Peak 2930 from c13no.peaks (7.86, 3.95, 58.89 ppm; 3.73 A): 2 out of 30 assignments used, quality = 0.96: H GLN 82 + HA GLN 82 OK 92 92 - 100 - 2.9=100 H GLN 82 + HA GLN 382 OK 47 92 - 51 - 341=9, 338/3.6=9, 339/6.3=4, 1056/3.4=4...(23) H GLU 85 - HA GLN 382 OK 40 99 - 41 - 385=10, 356/3.6=8, 1086/2.5=6, 355/6.9=3...(14) H GLU 85 - HA GLN 82 OK 37 99 - 38 - 385=9, 356/3.6=7, 1086/2.5=6, 355/7.0=3...(13) HE21 GLN 71 - HA GLN 371 OK 29 59 - 49 - 2623/3.9=7, 269/3.9=6, 3.5/1355=6, 279/2.5=5...(17) HE21 GLN 71 - HA GLN 71 OK 29 59 - 49 - 5.6=29, 3.5/1355=7, ~2624=5, 3.5/1354=4...(8) H GLU 85 - HA LEU 389 OK 21 79 - 27 - 385=7, 1089/6.0=4, 1088/3.0=3, 4.5/381=2...(10) H GLU 85 - HA LEU 89 OK 19 79 - 25 - 385=6, 1089/6.0=4, 1088/2.9=3, 4.5/381=2...(8) HE21 GLN 71 - HA GLN 382 lone 9 100 - 9 - 269/3.4=1 HE21 GLN 71 - HA GLN 82 lone 9 100 - 8 - H ALA 43 - HA GLN 371 poor 7 58 - 13 - 693/5.4=6, ~1628=2, 696/3.9=1, 2623/3.9=1 H ALA 43 - HA GLN 382 lone 7 99 - 7 - H ALA 43 - HA GLN 71 poor 7 58 - 12 - 693/5.3=5, ~1628=2, 696/3.9=1, 695/6.0=1 H ALA 43 - HA GLN 82 lone 7 99 - 7 - H GLN 82 - HA GLN 371 lone 3 49 - 7 - H GLN 82 - HA GLN 71 lone 3 49 - 7 - H GLN 82 - HA LEU 389 lone 3 71 - 4 - H GLN 82 - HA LEU 89 lone 3 71 - 4 - H ALA 42 - HA GLN 382 lone 3 97 - 3 - H ALA 42 - HA GLN 82 lone 2 97 - 2 - HE21 GLN 71 - HA LEU 389 lone 2 83 - 3 - HE21 GLN 71 - HA LEU 89 lone 2 83 - 3 - H GLU 85 - HA GLN 371 lone 2 56 - 3 - H GLU 85 - HA GLN 71 lone 2 56 - 3 - H ALA 43 - HA LEU 89 lone 1 81 - 2 - H ALA 43 - HA LEU 389 lone 1 81 - 2 - H ALA 42 - HA LEU 89 lone 1 76 - 1 - H ALA 42 - HA LEU 389 lone 1 76 - 1 - H ALA 42 - HA GLN 371 lone 1 54 - 1 - H ALA 42 - HA GLN 71 lone 1 54 - 1 - Peak 2931 from c13no.peaks (7.87, 2.44, 34.75 ppm; 3.71 A): 3 out of 20 assignments used, quality = 1.00: HE21 GLN 71 + HG3 GLN 71 OK 98 98 - 100 - 3.5=100 HE21 GLN 71 + HG3 GLN 371 OK 70 98 - 72 - 2623/1.8=12, 269=12, 1.7/2625=11, 191/3.5=9...(26) H GLN 82 + QG GLN 82 OK 56 76 - 73 - 4.3=62, 2.9/305=8, 338/4.5=7, 339/7.1=3...(10) H GLU 85 - QG GLN 382 OK 30 100 - 30 - 1086/2.1=7, 356/4.4=6, 385/3.4=5, 355/7.6=2...(11) H GLU 85 - QG GLN 82 OK 28 100 - 28 - 1086/2.1=6, 356/4.5=6, 385/3.3=5, 355/7.5=2...(8) H GLN 82 - QG GLN 382 OK 28 76 - 37 - 338/4.4=6, 1056=5, 341/3.4=4, 339/7.1=3...(15) H ALA 43 - HG3 GLN 371 OK 10 93 - 11 - 693/6.4=4, 2623/1.8=2, ~1628=2, 696=1 HE21 GLN 71 - QG GLN 382 lone 10 98 - 10 - 269=2, 1.7/2625=1 HE21 GLN 71 - QG GLN 82 lone 9 98 - 9 - 269=2, 1.7/2625=1 H ALA 43 - HG3 GLN 71 lone 9 93 - 10 - 693/6.8=3, 2623/1.8=2, ~1628=2, 696=1 H GLN 82 - HG3 GLN 371 lone 5 75 - 7 - H GLN 82 - HG3 GLN 71 lone 5 75 - 7 - H ALA 43 - QG GLN 382 lone 5 93 - 5 - H ALA 43 - QG GLN 82 lone 4 93 - 5 - H GLU 85 - HG3 GLN 371 lone 3 100 - 3 - H GLU 85 - HG3 GLN 71 lone 3 100 - 3 - H ALA 42 - QG GLN 382 lone 3 100 - 3 - H ALA 42 - QG GLN 82 lone 2 100 - 2 - H ALA 42 - HG3 GLN 371 lone 2 100 - 2 - H ALA 42 - HG3 GLN 71 lone 2 100 - 2 - Peak 2932 from c13no.peaks (7.48, 2.44, 34.75 ppm; 3.84 A): 8 out of 12 assignments used, quality = 0.76: HE21 GLN 107 + QG GLN 382 OK 19 99 - 20 - 1236=4, 1.7/1242=3, 1238/2.1=2, 506/3.4=2...(10) HE21 GLN 107 + QG GLN 82 OK 19 99 - 19 - 1236=4, 1.7/1242=3, 1238/2.1=2, 506/3.3=2...(10) HE21 GLN 107 + HG3 GLN 371 OK 19 99 - 19 - 1236=3, ~3625=3, 1.7/1242=3, 4.0/470=2...(7) HE21 GLN 107 + HG3 GLN 71 OK 19 99 - 19 - 1236=3, ~3625=3, 1.7/1242=3, 4.0/470=2...(7) H GLN 107 + HG3 GLN 371 OK 14 86 - 17 - 2.9/2620=4, 1232=3, 3.2/470=2, ~3622=1 H GLN 107 + HG3 GLN 71 OK 14 86 - 16 - 2.9/2620=4, 1232=3, 3.2/470=2, ~3622=1 H GLN 107 + QG GLN 382 OK 12 87 - 14 - 2.9/2620=3, 1232=3, 3.2/470=2, 1234/2.1=1 H GLN 107 + QG GLN 82 OK 12 87 - 14 - 2.9/2620=3, 1232=3, 3.2/470=2, 1234/2.1=1 H SER 111 - QG GLN 382 lone 6 68 - 8 - ~2924=6 H SER 111 - QG GLN 82 lone 6 68 - 8 - ~2924=6 H SER 111 - HG3 GLN 371 lone 1 67 - 2 - H SER 111 - HG3 GLN 71 lone 1 67 - 2 - Peak 2933 from c13no.peaks (8.55, 3.95, 58.89 ppm; 3.70 A): 2 out of 6 assignments used, quality = 0.53: H SER 79 + HA GLN 382 OK 33 100 - 33 - 340/2.9=11, 2934/3.4=10, 320/3.6=9, ~342=2 H SER 79 + HA GLN 82 OK 30 100 - 30 - 340/2.9=10, 2934/3.3=9, 320/3.6=8, ~342=2 H SER 79 - HA LEU 389 lone 5 82 - 6 - 324/8.9=1, 3163/6.0=1 H SER 79 - HA LEU 89 lone 4 82 - 5 - 3163/6.0=1 H SER 79 - HA GLN 371 lone 3 59 - 5 - 2934/3.9=1 H SER 79 - HA GLN 71 lone 3 59 - 5 - 2934/3.9=1 Peak 2934 from c13no.peaks (8.55, 2.44, 34.75 ppm; 4.29 A): 2 out of 4 assignments used, quality = 0.63: H SER 79 + QG GLN 382 OK 42 100 - 42 - 2933/3.4=14, 340/4.3=11, 320/4.4=10, 1031=8...(6) H SER 79 + QG GLN 82 OK 37 100 - 38 - 2933/3.3=13, 340/4.3=10, 320/4.5=9, 1031=8 H SER 79 - HG3 GLN 371 lone 6 100 - 6 - 1031=1, 322/3.5=1, 2933/3.9=1 H SER 79 - HG3 GLN 71 lone 6 100 - 6 - 1031=1, 322/3.5=1, 2933/3.9=1 Peak 2935 from c13no.peaks (9.16, 3.95, 58.89 ppm; 5.08 A): 2 out of 6 assignments used, quality = 0.77: H PHE 92 + HA LEU 89 OK 53 82 - 65 - 406/3.6=16, 413/6.4=12, 3158/5.4=10, 1167/3.7=10...(15) H PHE 92 + HA LEU 389 OK 51 82 - 63 - 406/3.6=14, 3158/5.3=10, 1167/3.7=10, 2769/6.0=8...(15) H PHE 92 - HA GLN 371 poor 8 59 - 14 - 1172/8.4=2, 425/3.6=1, 1170/8.6=1 H PHE 92 - HA GLN 71 poor 8 59 - 13 - 1172/8.6=1, 425/3.6=1, 1170/8.4=1 H PHE 92 - HA GLN 382 lone 6 100 - 6 - H PHE 92 - HA GLN 82 lone 6 100 - 6 - Peak 2936 from c13no.peaks (9.54, 2.05, 29.39 ppm; 3.94 A): 0 out of 2 assignments used, low quality = 0.20: H GLU 99 - HB2 GLU 341 OK 11 100 - 11 - 1191=2, 4.1/26=2, 3.0/415=1 H GLU 99 - HB2 GLU 41 OK 11 100 - 11 - 1191=2, 4.1/26=2, 3.0/415=1 Peak 2937 from c13no.peaks (-0.64, 1.77, 15.66 ppm; 3.74 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QE MET 383 OK 69 100 - 69 - 2.1/1635=14, 2956/3.3=10, 2949/3.3=8, 2964/4.3=8...(24) QD2 LEU 73 + QE MET 83 OK 67 100 - 67 - 2.1/1635=13, 2956/3.3=10, 2949/3.3=8, 2964/4.2=8...(20) Peak 2938 from c13no.peaks (-0.65, 1.76, 41.15 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + QB LEU 384 OK 80 95 - 84 - 3067/2.3=20, 2941/2.5=10, 1082/3.2=10, ~2997=9...(39) QD2 LEU 73 + QB LEU 84 OK 79 95 - 83 - 3067/2.3=19, 2941/2.5=10, 1082/3.3=10, ~2997=9...(33) Peak 2939 from c13no.peaks (0.27, 1.76, 41.15 ppm; 4.38 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + QB LEU 384 OK 82 99 - 83 - 2.1/2938=20, 2997/2.3=16, ~3067=14, 2993/2.5=12...(29) QD1 LEU 73 + QB LEU 84 OK 81 99 - 82 - 2.1/2938=20, 2997/2.3=15, ~3067=14, 2993/2.5=12...(25) QD2 LEU 62 + QB LEU 384 OK 47 96 - 49 - 2997/2.3=6, 2993/2.5=5, 2940/2.5=5, 1081/3.2=4...(20) QD2 LEU 62 + QB LEU 84 OK 45 96 - 47 - 2997/2.3=6, 2993/2.5=5, 2940/2.5=5, 1081/3.3=4...(19) HB3 ARG 44 - QB LEU 384 OK 22 81 - 27 - 2997/2.3=3, 2940/2.5=2, 2993/2.5=2, 1081/3.2=2...(12) HB3 ARG 44 - QB LEU 84 OK 21 81 - 25 - 2997/2.3=3, 2940/2.5=2, 2993/2.5=2, 1081/3.3=2...(11) ?HB3 LEU 73 - QB LEU 384 lone 1 39 - 1 - ?HB3 LEU 73 - QB LEU 84 lone 1 39 - 1 - Peak 2940 from c13no.peaks (0.27, 3.76, 59.70 ppm; 4.48 A): 3 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HA LEU 384 OK 77 99 - 77 - 2.1/2941=14, ~2938=12, 2997/4.1=12, 2993/3.7=10...(31) QD1 LEU 73 + HA LEU 84 OK 76 99 - 77 - 2.1/2941=14, ~2938=12, 2997/4.0=12, 2993/3.7=10...(30) QD2 LEU 62 + HA LEU 384 OK 40 96 - 42 - 2939/2.5=6, 2997/4.1=5, 2993/3.7=4, 1081/3.0=4...(17) QD2 LEU 62 - HA LEU 84 OK 39 96 - 41 - 2939/2.5=5, 2997/4.0=5, 2993/3.7=4, 1081/3.0=4...(17) HB3 ARG 44 - HA LEU 384 OK 19 81 - 24 - 2939/2.5=3, 1081/3.0=2, 2997/4.1=2, 2993/3.7=2...(10) HB3 ARG 44 - HA LEU 84 OK 19 81 - 23 - 2939/2.5=2, 2997/4.0=2, 1081/3.0=2, 2993/3.7=2...(10) ?HB3 LEU 73 - HA LEU 384 lone 1 39 - 1 - ?HB3 LEU 73 - HA LEU 84 lone 1 39 - 1 - Peak 2941 from c13no.peaks (-0.65, 3.76, 59.70 ppm; 5.36 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HA LEU 384 OK 92 99 - 92 - 2938/2.5=23, 3067/4.1=21, 1082/3.0=18, 2973/5.4=15...(37) QD2 LEU 73 + HA LEU 84 OK 91 99 - 92 - 2938/2.5=23, 3067/4.0=21, 1082/3.0=18, 2973/5.4=14...(37) Peak 2943 from c13no.peaks (2.22, 2.60, 31.51 ppm; 3.37 A): 2 out of 10 assignments used, quality = 1.00: HB2 MET 83 + HG2 MET 83 OK 100 100 - 100 - 3.0=100 HB2 MET 83 + HG2 MET 383 OK 83 100 - 83 - 2967/1.8=11, 1.8/2945=11, 2957/3.0=10, 3.0/2944=9...(37) HG3 GLU 81 - HG2 MET 383 OK 10 100 - 10 - 7.7/2984=2, 4.9/2982=2, 2957/3.0=2 HG3 GLU 81 - HG2 MET 83 lone 9 100 - 9 - 4.9/2982=2, 7.7/2984=2, 2957/3.0=1 HG3 GLU 113 - HG2 MET 383 lone 3 100 - 3 - HG3 GLU 113 - HG2 MET 83 lone 3 100 - 3 - HG3 PRO 58 - HG2 MET 383 lone 1 60 - 2 - HG3 GLU 67 - HG2 MET 383 lone 1 57 - 2 - HG3 GLU 67 - HG2 MET 83 lone 1 57 - 2 - HG3 PRO 58 - HG2 MET 83 lone 1 60 - 1 - Peak 2944 from c13no.peaks (2.15, 2.60, 31.51 ppm; 3.06 A): 2 out of 20 assignments used, quality = 1.00: HG3 MET 83 + HG2 MET 83 OK 100 100 - 100 - 1.8=100 HG3 MET 83 + HG2 MET 383 OK 70 100 - 71 - 2950=11, 3.0/2943=8, 2952/3.0=7, 3.0/2945=7...(27) QB GLU 85 - HG2 MET 383 OK 13 65 - 20 - 5.1/3005=2, 3.4/2982=2, 5.8/2983=2, 6.3/3002=2...(14) QB GLU 85 - HG2 MET 83 OK 11 65 - 17 - 5.1/3005=2, 3.4/2982=2, 5.8/2983=2, 6.3/3002=2...(9) QB GLN 71 - HG2 MET 383 lone 7 98 - 7 - 7.4/2949=2 HB2 LEU 68 - HG2 MET 383 lone 7 95 - 7 - QB GLN 71 - HG2 MET 83 lone 7 98 - 7 - 7.4/2949=2 HB2 LEU 68 - HG2 MET 83 lone 7 95 - 7 - HB3 GLN 64 - HG2 MET 383 lone 2 98 - 2 - HB3 GLN 64 - HG2 MET 83 lone 2 98 - 2 - QG GLU 53 - HG2 MET 383 lone 1 100 - 1 - QG GLU 53 - HG2 MET 83 lone 1 100 - 1 - QB GLU 67 - HG2 MET 383 lone 1 63 - 2 - QB GLU 67 - HG2 MET 83 lone 1 63 - 2 - QG GLU 90 - HG2 MET 383 lone 1 97 - 1 - QG GLU 90 - HG2 MET 83 lone 1 97 - 1 - HB2 LEU 118 - HG2 MET 383 lone 1 60 - 1 - HB2 LEU 118 - HG2 MET 83 lone 1 60 - 1 - HB2 GLU 60 - HG2 MET 383 lone 0 73 - 0 - HB2 GLU 60 - HG2 MET 83 lone 0 73 - 0 - Peak 2945 from c13no.peaks (1.66, 2.60, 31.51 ppm; 3.87 A): 2 out of 12 assignments used, quality = 1.00: HB3 MET 83 + HG2 MET 83 OK 100 100 - 100 - 3.0=100 HB3 MET 83 + HG2 MET 383 OK 92 100 - 92 - 1.8/2943=17, 2952/1.8=14, 2965/3.0=13, 2959=12...(42) HB3 LEU 87 - HG2 MET 383 OK 14 63 - 23 - 3.1/2961=4, 3.1/2948=3, 2952/1.8=2, ~2954=2...(11) HB3 LEU 87 - HG2 MET 83 OK 14 63 - 22 - 3.1/2961=4, 3.1/2948=3, 2952/1.8=2, ~2954=2...(11) QG ARG 124 - HG2 MET 383 poor 9 87 - 10 - 4.5/2984=2, 2952/1.8=1, ~1643=1 QG ARG 124 - HG2 MET 83 lone 9 87 - 10 - 4.5/2984=2, 2952/1.8=1, ~1643=1 QG ARG 46 - HG2 MET 383 lone 3 92 - 3 - QG ARG 46 - HG2 MET 83 lone 3 92 - 3 - QB GLN 91 - HG2 MET 383 lone 2 76 - 3 - QB GLN 91 - HG2 MET 83 lone 2 76 - 3 - ?HB3 LEU 73 - HG2 MET 383 lone 0 40 - 0 - ?HB3 LEU 73 - HG2 MET 83 lone 0 40 - 0 - Peak 2946 from c13no.peaks (1.55, 2.60, 31.51 ppm; 4.19 A): 6 out of 16 assignments used, quality = 0.76: HB3 ARG 78 + HG2 MET 383 OK 38 85 - 46 - 1645/3.3=8, 1.8/2780=8, 2953/1.8=8, 4.0/1022=7...(15) HB3 ARG 78 + HG2 MET 83 OK 38 85 - 45 - 1645/3.3=8, 1.8/2780=8, 2953/1.8=7, 4.0/1022=6...(15) QG ARG 108 + HG2 MET 383 OK 11 85 - 13 - 2953/1.8=3, 1645/3.3=2, 4.4/692=2, 1077/4.9=1 QG ARG 108 + HG2 MET 83 OK 11 85 - 13 - 2953/1.8=2, 1645/3.3=2, 4.4/692=2, 1077/4.9=1 HG3 ARG 70 + HG2 MET 383 OK 11 85 - 13 - 2953/1.8=2, 1645/3.3=2, 2572/7.4=1, 1077/4.9=1 HG3 ARG 70 + HG2 MET 83 OK 10 85 - 12 - 2953/1.8=2, 1645/3.3=2, 2572/7.5=1, 1077/4.9=1 QB ALA 63 - HG2 MET 383 lone 8 100 - 8 - 2953/1.8=2, 1645/3.3=1 QB ALA 63 - HG2 MET 83 lone 8 100 - 7 - 2953/1.8=2, 1645/3.3=1 HB2 LEU 96 - HG2 MET 383 lone 6 100 - 6 - 2953/1.8=1 HB2 LEU 96 - HG2 MET 83 lone 5 100 - 5 - 2953/1.8=1 QB ALA 117 - HG2 MET 383 lone 4 71 - 6 - 2953/1.8=1 QB ALA 117 - HG2 MET 83 lone 4 71 - 6 - HB3 LEU 122 - HG2 MET 383 lone 1 78 - 1 - HB3 LEU 122 - HG2 MET 83 lone 1 78 - 1 - ?HB3 LEU 73 - HG2 MET 383 lone 1 56 - 1 - ?HB3 LEU 73 - HG2 MET 83 lone 1 56 - 1 - Peak 2947 from c13no.peaks (1.77, 2.60, 31.51 ppm; 3.70 A): 4 out of 36 assignments used, quality = 1.00: QE MET 83 + HG2 MET 83 OK 100 100 - 100 - 3.3=100 QE MET 83 + HG2 MET 383 OK 74 100 - 75 - 1637=14, 3.3/2944=9, 1640/4.1=9, 4.2/2943=9...(28) QB LEU 84 + HG2 MET 383 OK 65 93 - 69 - 2.3/3002=9, 3005=5, 3000/3.0=5, 3013/5.0=5...(33) QB LEU 84 + HG2 MET 83 OK 60 93 - 65 - 6.6=18, 2.3/3002=8, 3013/5.0=7, 3000/3.0=5...(22) HG2 ARG 78 - HG2 MET 383 OK 34 100 - 34 - 3.0/2946=6, 3.0/2780=5, 4.9/1022=4, ~1642=4...(11) HG2 ARG 78 - HG2 MET 83 OK 33 100 - 33 - 3.0/2946=6, 3.0/2780=5, 4.9/1022=4, ~1642=4...(11) HB2 LEU 86 - HG2 MET 383 OK 27 100 - 28 - ~3056=4, 3.1/3058=4, ~1093=3, 7.5/3005=2...(11) HB2 LEU 86 - HG2 MET 83 OK 26 100 - 26 - ~3056=4, 3.1/3058=3, ~1093=2, 7.5/3005=2...(10) HG3 PRO 109 - HG2 MET 383 OK 12 81 - 15 - 2.3/692=3, ~691=2, ~1640=1, ~312=1...(7) HG3 PRO 109 - HG2 MET 83 OK 12 81 - 15 - 2.3/692=3, ~691=2, ~1640=1, ~312=1...(7) HB2 LEU 62 - HG2 MET 383 OK 10 89 - 11 - ~2955=1, ~2969=1, ~2963=1, ~1635=1 HB2 ARG 108 - HG2 MET 383 lone 10 99 - 10 - 2.5/2946=2, 4.8/692=2, ~2953=1 HB2 LEU 62 - HG2 MET 83 poor 10 89 - 11 - ~2955=1, ~2969=1, ~2963=1 HB2 ARG 108 - HG2 MET 83 lone 9 99 - 9 - 2.5/2946=2, 4.8/692=2, ~2953=1 HB2 LEU 45 - HG2 MET 383 lone 8 93 - 9 - HB2 LEU 45 - HG2 MET 83 lone 8 93 - 9 - HG2 ARG 70 - HG2 MET 383 lone 6 71 - 9 - 1.8/2946=2, ~2953=1 HB3 ARG 74 - HG2 MET 383 lone 6 63 - 10 - 7.0/2949=3, 7.5/2961=1 HG2 ARG 70 - HG2 MET 83 lone 6 71 - 8 - 1.8/2946=2, ~2953=1 HB3 ARG 74 - HG2 MET 83 lone 6 63 - 9 - 7.0/2949=3 HB3 ARG 124 - HG2 MET 383 lone 5 60 - 9 - 4.4/2984=2, ~1643=1, 2.5/2945=1 HB3 ARG 124 - HG2 MET 83 lone 5 60 - 8 - 4.4/2984=2, ~1643=1, 2.5/2945=1 QD LYS 80 - HG2 MET 383 lone 3 63 - 5 - QB ARG 48 - HG2 MET 383 lone 3 95 - 3 - QD LYS 80 - HG2 MET 83 lone 3 63 - 5 - QB ARG 48 - HG2 MET 83 lone 3 95 - 3 - HB3 GLU 41 - HG2 MET 383 lone 2 68 - 3 - HB3 GLU 41 - HG2 MET 83 lone 2 68 - 2 - HG3 ARG 123 - HG2 MET 383 lone 2 89 - 2 - HG3 ARG 123 - HG2 MET 83 lone 2 89 - 2 - HB3 GLU 53 - HG2 MET 383 lone 1 81 - 2 - HB3 GLU 53 - HG2 MET 83 lone 1 81 - 2 - HG3 ARG 103 - HG2 MET 383 lone 1 68 - 1 - HG3 ARG 103 - HG2 MET 83 lone 1 68 - 1 - ?HB3 LEU 73 - HG2 MET 383 lone 0 26 - 0 - ?HB3 LEU 73 - HG2 MET 83 lone 0 26 - 0 - Peak 2948 from c13no.peaks (0.74, 2.60, 31.51 ppm; 4.88 A): 4 out of 12 assignments used, quality = 0.99: QD1 LEU 84 + HG2 MET 383 OK 81 100 - 81 - 3002=14, 3004/3.0=12, 1636/3.3=11, 2.3/3005=11...(26) QD1 LEU 84 + HG2 MET 83 OK 77 100 - 77 - 7.5=28, 3025/5.0=12, 2.3/3005=11, 3004/3.0=11...(20) QD1 LEU 87 + HG2 MET 383 OK 53 100 - 53 - 2.1/2961=7, 3097/5.0=7, 1636/3.3=6, 2954/1.8=5...(17) QD1 LEU 87 + HG2 MET 83 OK 51 100 - 51 - 2.1/2961=7, 3097/5.0=7, 1636/3.3=5, 2954/1.8=5...(17) ?HB3 LEU 73 - HG2 MET 383 OK 24 95 - 25 - 1074/4.9=3, 2962/3.0=3, 1636/3.3=3, 2954/1.8=3...(9) ?HB3 LEU 73 - HG2 MET 83 OK 23 95 - 24 - 1074/4.9=3, 2962/3.0=3, 1636/3.3=3, 2968/3.0=3...(7) QD2 LEU 45 - HG2 MET 383 OK 17 95 - 18 - 1636/3.3=2, 2954/1.8=2, 2968/3.0=2, 2962/3.0=2...(6) QD1 LEU 65 - HG2 MET 383 OK 17 97 - 18 - 2.1/2961=3, 2954/1.8=2, 1636/3.3=2, 2962/3.0=1...(7) QD2 LEU 45 - HG2 MET 83 OK 17 95 - 17 - 1636/3.3=2, 2954/1.8=2, 2968/3.0=2, 2962/3.0=2...(6) QD1 LEU 65 - HG2 MET 83 OK 17 97 - 17 - 2.1/2961=2, 2954/1.8=2, 1636/3.3=1, 2962/3.0=1...(7) QD2 LEU 89 - HG2 MET 383 OK 15 100 - 15 - 8.4/2961=2, 1636/3.3=1, 2954/1.8=1, 2962/3.0=1...(7) QD2 LEU 89 - HG2 MET 83 OK 14 100 - 14 - 8.4/2961=2, 1636/3.3=1, 2954/1.8=1, 2962/3.0=1...(6) Peak 2949 from c13no.peaks (-0.64, 2.60, 31.51 ppm; 5.23 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HG2 MET 383 OK 93 100 - 93 - 2956/1.8=23, 2937/3.3=22, 2964/3.0=19, 2973/4.1=18...(39) QD2 LEU 73 + HG2 MET 83 OK 93 100 - 93 - 2956/1.8=23, 2937/3.3=21, 2964/3.0=19, 2973/4.1=18...(38) Peak 2950 from c13no.peaks (2.60, 2.15, 31.51 ppm; 3.47 A): 2 out of 10 assignments used, quality = 1.00: HG2 MET 83 + HG3 MET 83 OK 100 100 - 100 - 1.8=100 HG2 MET 83 + HG3 MET 383 OK 81 100 - 81 - 2944=15, 2943/3.0=11, 3.0/2952=9, 2945/3.0=9...(30) HD3 ARG 44 - HG3 MET 383 OK 14 96 - 15 - 1820/3.0=3, 1637/3.3=1, 2959/3.0=1, 3.9/2955=1...(6) HD3 ARG 44 - HG3 MET 83 OK 14 96 - 14 - 1820/3.0=3, 1637/3.3=1, 2959/3.0=1, ~653=1...(6) HB2 CYS 69 - HG3 MET 383 lone 8 100 - 8 - HB2 PRO 97 - HG3 MET 383 lone 8 93 - 9 - 3417/4.9=1 HB2 CYS 69 - HG3 MET 83 lone 8 100 - 8 - HB2 PRO 97 - HG3 MET 83 lone 7 93 - 8 - 3417/4.9=1 HB3 PHE 50 - HG3 MET 383 lone 4 87 - 4 - HB3 PHE 50 - HG3 MET 83 lone 4 87 - 4 - Peak 2951 from c13no.peaks (1.78, 2.15, 31.51 ppm; 3.67 A): 4 out of 30 assignments used, quality = 1.00: QE MET 83 + HG3 MET 83 OK 100 100 - 100 - 3.3=100 QE MET 83 + HG3 MET 383 OK 70 100 - 70 - 1637/1.8=12, 3.3/2944=9, 1640/4.1=9, 4.2/2952=7...(25) QB LEU 84 + HG3 MET 383 OK 52 81 - 65 - ~3002=6, 3.3/2980=6, 3005/1.8=5, 5.4/691=5...(31) QB LEU 84 + HG3 MET 83 OK 50 81 - 63 - 6.6=17, 3013/5.0=6, ~3002=5, 3005/1.8=5...(23) HG2 ARG 78 - HG3 MET 383 OK 33 99 - 34 - 3.0/2953=5, ~2780=4, ~1642=4, ~2946=4...(13) HG2 ARG 78 - HG3 MET 83 OK 32 99 - 33 - 3.0/2953=5, ~2780=4, ~2946=4, ~1642=4...(13) HB2 LEU 86 - HG3 MET 383 OK 23 96 - 24 - 3.1/3056=6, ~3058=3, ~1093=3, 2947/1.8=2...(8) HB2 LEU 86 - HG3 MET 83 OK 22 96 - 23 - 3.1/3056=6, ~3058=3, ~1093=2, 2947/1.8=2...(8) HG LEU 86 - HG3 MET 383 poor 10 60 - 17 - 2.1/3056=7, ~3058=4 HG LEU 86 - HG3 MET 83 poor 10 60 - 16 - 2.1/3056=7, ~3058=4 HB3 ARG 74 - HG3 MET 383 poor 9 81 - 12 - 7.0/2956=3, 7.0/2955=2, 2672/5.0=1 HG3 PRO 109 - HG3 MET 383 poor 9 63 - 14 - 2.3/691=3, ~692=2, ~1640=1, ~312=1 HB3 ARG 74 - HG3 MET 83 poor 9 81 - 11 - 7.0/2956=3, 7.0/2955=2, 2672/5.0=1 HG3 PRO 109 - HG3 MET 83 poor 9 63 - 14 - 2.3/691=3, ~692=2, ~1640=1, ~312=1 HB2 LEU 62 - HG3 MET 383 poor 9 73 - 12 - 3.1/2955=2, ~2969=1, ~2963=1, ~1635=1 HB2 ARG 108 - HG3 MET 383 lone 8 95 - 9 - 2.5/2953=2, 4.8/691=2, ~2946=1 HB2 LEU 62 - HG3 MET 83 poor 8 73 - 11 - 3.1/2955=2, ~2969=1, ~2963=1 HB2 ARG 108 - HG3 MET 83 lone 8 95 - 8 - 2.5/2953=2, 4.8/691=1, ~2946=1 HB2 LEU 45 - HG3 MET 383 lone 7 81 - 8 - HB3 ARG 124 - HG3 MET 383 lone 7 78 - 8 - 4.4/2981=2, ~1643=1, 2.5/2952=1 HB2 LEU 45 - HG3 MET 83 lone 6 81 - 8 - HB3 ARG 124 - HG3 MET 83 lone 6 78 - 8 - 4.4/2981=2, ~1643=1, 2.5/2952=1 QB ARG 48 - HG3 MET 383 lone 3 99 - 3 - QB ARG 48 - HG3 MET 83 lone 3 99 - 3 - HB3 GLU 53 - HG3 MET 383 lone 2 93 - 2 - HB3 GLU 53 - HG3 MET 83 lone 2 93 - 2 - HB3 GLU 41 - HG3 MET 383 lone 2 85 - 2 - HB3 GLU 41 - HG3 MET 83 lone 2 85 - 2 - HG3 ARG 123 - HG3 MET 383 lone 1 73 - 2 - HG3 ARG 123 - HG3 MET 83 lone 1 73 - 2 - Peak 2952 from c13no.peaks (1.66, 2.15, 31.51 ppm; 3.83 A): 2 out of 12 assignments used, quality = 1.00: HB3 MET 83 + HG3 MET 83 OK 100 100 - 100 - 3.0=100 HB3 MET 83 + HG3 MET 383 OK 91 100 - 91 - 2958=16, 2945/1.8=14, 1.8/2967=13, 2965/3.0=12...(40) HB3 LEU 87 - HG3 MET 383 OK 13 63 - 21 - ~2961=3, 3.1/2954=3, 6.5/3056=2, 2945/1.8=2...(11) HB3 LEU 87 - HG3 MET 83 OK 13 63 - 20 - ~2961=3, 3.1/2954=3, 6.5/3056=2, 2945/1.8=2...(11) QG ARG 124 - HG3 MET 383 lone 9 87 - 10 - 4.5/2981=2, 2945/1.8=1, ~1643=1 QG ARG 124 - HG3 MET 83 lone 8 87 - 10 - 4.5/2981=2, 2945/1.8=1, ~1643=1 QG ARG 46 - HG3 MET 383 lone 3 92 - 3 - QG ARG 46 - HG3 MET 83 lone 3 92 - 3 - QB GLN 91 - HG3 MET 383 lone 2 76 - 3 - QB GLN 91 - HG3 MET 83 lone 2 76 - 2 - ?HB3 LEU 73 - HG3 MET 383 lone 0 40 - 0 - ?HB3 LEU 73 - HG3 MET 83 lone 0 40 - 0 - Peak 2953 from c13no.peaks (1.55, 2.15, 31.51 ppm; 4.52 A): 8 out of 16 assignments used, quality = 0.79: HB3 ARG 78 + HG3 MET 383 OK 36 85 - 43 - 2946/1.8=10, 1645/3.3=9, ~2780=8, 1077/4.9=5...(14) HB3 ARG 78 + HG3 MET 83 OK 35 85 - 41 - 2946/1.8=10, 1645/3.3=9, ~2780=7, 1077/4.9=5...(13) QG ARG 108 + HG3 MET 383 OK 12 85 - 14 - 2946/1.8=3, 1645/3.3=3, 4.4/691=3, 1077/4.9=1 HG3 ARG 70 + HG3 MET 383 OK 11 85 - 13 - 2946/1.8=3, 1645/3.3=2, 2572/7.4=2, 1077/4.9=2 QG ARG 108 + HG3 MET 83 OK 11 85 - 13 - 2946/1.8=3, 1645/3.3=3, 4.4/691=3, 1077/4.9=1 QB ALA 63 + HG3 MET 383 OK 11 100 - 11 - 2946/1.8=2, 5.8/2955=2, 1645/3.3=1, 1077/4.9=1 HG3 ARG 70 + HG3 MET 83 OK 10 85 - 12 - 2946/1.8=3, 1645/3.3=2, 2572/7.5=2, 1077/4.9=1 QB ALA 63 + HG3 MET 83 OK 10 100 - 10 - 2946/1.8=2, 5.8/2955=2, 1645/3.3=1 HB2 LEU 96 - HG3 MET 383 lone 5 100 - 5 - 2946/1.8=2 QB ALA 117 - HG3 MET 383 lone 5 71 - 7 - 2946/1.8=1, 1077/4.9=1 HB2 LEU 96 - HG3 MET 83 lone 5 100 - 4 - 2946/1.8=2 QB ALA 117 - HG3 MET 83 lone 4 71 - 6 - 2946/1.8=1, 1077/4.9=1 HB3 LEU 122 - HG3 MET 383 lone 1 78 - 1 - HB3 LEU 122 - HG3 MET 83 lone 1 78 - 1 - ?HB3 LEU 73 - HG3 MET 383 lone 1 56 - 1 - ?HB3 LEU 73 - HG3 MET 83 lone 1 56 - 1 - Peak 2954 from c13no.peaks (0.74, 2.15, 31.51 ppm; 4.77 A): 4 out of 12 assignments used, quality = 0.99: QD1 LEU 84 + HG3 MET 83 OK 77 100 - 77 - 7.5=26, 3002/1.8=13, 3025/5.0=12, 3004/3.0=10...(21) QD1 LEU 84 + HG3 MET 383 OK 77 100 - 77 - 3002/1.8=13, 3004/3.0=11, 1636/3.3=11, 3025/5.0=10...(25) QD1 LEU 87 + HG3 MET 383 OK 50 100 - 50 - 3097/5.0=7, 1636/3.3=6, ~2961=5, 2948/1.8=5...(18) QD1 LEU 87 + HG3 MET 83 OK 48 100 - 48 - 3097/5.0=7, 1636/3.3=5, ~2961=5, 2948/1.8=5...(17) ?HB3 LEU 73 - HG3 MET 383 OK 23 95 - 24 - 1074/4.9=3, 2962/3.0=3, 1636/3.3=3, 2968/3.0=3...(9) ?HB3 LEU 73 - HG3 MET 83 OK 21 95 - 22 - 1074/4.9=3, 2962/3.0=3, 1636/3.3=3, 2948/1.8=3...(7) QD1 LEU 65 - HG3 MET 383 OK 17 97 - 18 - ~2961=2, 2948/1.8=2, 1636/3.3=2, 2962/3.0=1...(7) QD1 LEU 65 - HG3 MET 83 OK 16 97 - 17 - ~2961=2, 2948/1.8=2, 1636/3.3=1, 2962/3.0=1...(7) QD2 LEU 45 - HG3 MET 383 OK 16 95 - 16 - 1636/3.3=2, 2948/1.8=2, 2968/3.0=2, 2962/3.0=2...(7) QD2 LEU 45 - HG3 MET 83 OK 15 95 - 15 - 1636/3.3=2, 2948/1.8=2, 2968/3.0=1, 2962/3.0=1...(7) QD2 LEU 89 - HG3 MET 383 OK 13 100 - 13 - 1636/3.3=1, 2948/1.8=1, 2962/3.0=1, 2968/3.0=1 QD2 LEU 89 - HG3 MET 83 OK 12 100 - 12 - 1636/3.3=1, 2948/1.8=1, 2962/3.0=1, 2968/3.0=1 Peak 2955 from c13no.peaks (0.28, 2.15, 31.51 ppm; 5.32 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HG3 MET 383 OK 90 100 - 90 - 2.1/2956=22, 1635/3.3=15, ~2949=15, ~2937=15...(35) QD1 LEU 73 + HG3 MET 83 OK 89 100 - 89 - 2.1/2956=22, ~2949=15, 1635/3.3=15, ~2937=15...(32) QD2 LEU 62 - HG3 MET 383 OK 40 100 - 40 - 1635/3.3=5, 2963/3.0=5, 2969/3.0=4, 2972/4.1=4...(12) QD2 LEU 62 - HG3 MET 83 OK 37 100 - 37 - 1635/3.3=5, 2963/3.0=4, 2969/3.0=4, 1081/5.0=4...(12) HB3 ARG 44 - HG3 MET 383 OK 31 93 - 33 - 1635/3.3=4, 2969/3.0=3, 2963/3.0=3, 1813/1.8=3...(14) HB3 ARG 44 - HG3 MET 83 OK 29 93 - 31 - 1635/3.3=3, 2969/3.0=3, 2963/3.0=3, 1813/1.8=3...(14) ?HB3 LEU 73 - HG3 MET 383 lone 1 39 - 2 - ?HB3 LEU 73 - HG3 MET 83 lone 1 39 - 2 - Peak 2956 from c13no.peaks (-0.64, 2.15, 31.51 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.98: QD2 LEU 73 + HG3 MET 383 OK 88 100 - 88 - 2937/3.3=19, 2949/1.8=17, 2964/3.0=16, 2973/4.1=16...(37) QD2 LEU 73 + HG3 MET 83 OK 87 100 - 87 - 2937/3.3=19, 2949/1.8=17, 2964/3.0=16, 2973/4.1=16...(33) Peak 2957 from c13no.peaks (2.22, 1.66, 33.87 ppm; 3.44 A): 2 out of 10 assignments used, quality = 1.00: HB2 MET 83 + HB3 MET 83 OK 100 100 - 100 - 1.8=100 HB2 MET 83 + HB3 MET 383 OK 86 100 - 86 - 2965=19, 2943/3.0=11, 3.0/700=9, 3.0/2952=9...(36) HG3 GLU 81 - HB3 MET 383 OK 15 100 - 15 - 4.9/1061=3, 2907/9.0=2, 7.7/2986=2, 2914/6.9=1...(8) HG3 GLU 81 - HB3 MET 83 OK 12 100 - 12 - 4.9/1061=3, 2907/8.5=2, 1078/4.1=1, 310/3.0=1...(6) HG3 GLU 113 - HB3 MET 383 lone 6 100 - 5 - HG3 GLU 113 - HB3 MET 83 lone 5 100 - 5 - HG3 PRO 58 - HB3 MET 383 lone 1 60 - 2 - HG3 PRO 58 - HB3 MET 83 lone 1 60 - 2 - HG3 GLU 67 - HB3 MET 383 lone 1 57 - 2 - HG3 GLU 67 - HB3 MET 83 lone 1 57 - 2 - Peak 2958 from c13no.peaks (2.15, 1.66, 33.87 ppm; 3.66 A): 2 out of 20 assignments used, quality = 1.00: HG3 MET 83 + HB3 MET 83 OK 100 100 - 100 - 3.0=100 HG3 MET 83 + HB3 MET 383 OK 89 100 - 89 - 2952=16, 1.8/2945=12, 2967/1.8=12, 3.0/2957=11...(40) QB GLU 85 - HB3 MET 383 OK 16 65 - 25 - 5.8/2985=3, ~1083=3, 5.2/2990=3, 2967/1.8=3...(11) QB GLU 85 - HB3 MET 83 OK 16 65 - 25 - 8.2=9, 2967/1.8=3, ~1083=3, 5.2/2990=2...(8) QB GLN 71 - HB3 MET 383 OK 10 98 - 10 - 7.4/2964=3, 7.4/2963=2, 2967/1.8=1, 2971/3.0=1 QB GLN 71 - HB3 MET 83 poor 10 98 - 10 - 7.4/2964=3, 7.4/2963=2, 2967/1.8=1, 2971/3.0=1 HB2 LEU 68 - HB3 MET 383 lone 8 95 - 8 - HB2 LEU 68 - HB3 MET 83 lone 7 95 - 8 - HB3 GLN 64 - HB3 MET 383 lone 3 98 - 3 - HB3 GLN 64 - HB3 MET 83 lone 3 98 - 3 - HB2 LEU 118 - HB3 MET 383 lone 2 60 - 4 - HB2 LEU 118 - HB3 MET 83 lone 2 60 - 4 - QG GLU 53 - HB3 MET 383 lone 2 100 - 2 - QG GLU 53 - HB3 MET 83 lone 2 100 - 1 - QG GLU 90 - HB3 MET 383 lone 1 97 - 1 - QG GLU 90 - HB3 MET 83 lone 1 97 - 1 - QB GLU 67 - HB3 MET 383 lone 1 63 - 2 - QB GLU 67 - HB3 MET 83 lone 1 63 - 2 - HB2 GLU 60 - HB3 MET 383 lone 1 73 - 1 - HB2 GLU 60 - HB3 MET 83 lone 1 73 - 1 - Peak 2959 from c13no.peaks (2.60, 1.66, 33.87 ppm; 4.33 A): 2 out of 10 assignments used, quality = 1.00: HG2 MET 83 + HB3 MET 83 OK 100 100 - 100 - 3.0=100 HG2 MET 83 + HB3 MET 383 OK 96 100 - 96 - 2943/1.8=19, 2945=18, 1.8/2952=16, 3.0/2965=15...(42) HD3 ARG 44 - HB3 MET 383 OK 21 96 - 22 - 1820/1.8=6, ~653=2, 311/3.0=2, 2950/3.0=2...(8) HD3 ARG 44 - HB3 MET 83 OK 20 96 - 21 - 1820/1.8=6, ~653=2, 311/3.0=2, 2950/3.0=2...(8) HB2 PRO 97 - HB3 MET 383 OK 13 93 - 14 - 3417/4.0=3, 314/1.8=2, 2950/3.0=1, 311/3.0=1 HB2 CYS 69 - HB3 MET 383 OK 12 100 - 12 - 314/1.8=2, 2563/7.1=2, 2950/3.0=1, 1068/4.0=1 HB2 PRO 97 - HB3 MET 83 OK 12 93 - 12 - 3417/4.0=3, 314/1.8=2, 311/3.0=1, 2950/3.0=1 HB2 CYS 69 - HB3 MET 83 OK 11 100 - 11 - 2563/7.1=1, 314/1.8=1, 2950/3.0=1, 1068/4.0=1 HB3 PHE 50 - HB3 MET 383 lone 6 87 - 6 - HB3 PHE 50 - HB3 MET 83 lone 5 87 - 6 - Peak 2960 from c13no.peaks (0.98, 1.66, 33.87 ppm; 5.31 A): 8 out of 10 assignments used, quality = 0.92: QD2 LEU 87 + HB3 MET 383 OK 41 93 - 44 - 2961/3.0=7, 3124/6.1=6, 2.1/2962=6, ~2968=5...(17) QD2 LEU 87 + HB3 MET 83 OK 39 93 - 42 - 2961/3.0=7, 3124/6.1=6, 2.1/2962=6, ~2968=4...(17) ?HB3 LEU 73 + HB3 MET 383 OK 38 100 - 38 - 2961/3.0=8, 1075/4.0=8, 1898/3.0=6, 1894/2964=5...(11) ?HB3 LEU 73 + HB3 MET 83 OK 37 100 - 37 - 2961/3.0=8, 1075/4.0=8, 1898/3.0=6, 1894/2964=5...(10) HG LEU 65 + HB3 MET 383 OK 15 98 - 15 - 2961/3.0=3, 2.1/2962=2, ~2968=1, ~2954=1...(6) HG LEU 65 + HB3 MET 83 OK 14 98 - 14 - 2961/3.0=2, 2.1/2962=2, ~2968=1, ~2954=1...(6) QD2 LEU 68 + HB3 MET 383 OK 13 87 - 15 - 2961/3.0=3, 1075/4.0=2, 3.1/2958=1, ~2498=1 QD2 LEU 68 + HB3 MET 83 OK 13 87 - 14 - 2961/3.0=3, 1075/4.0=2, 3.1/2958=1, 2506/3.0=1 QG2 VAL 119 - HB3 MET 383 lone 3 100 - 3 - QG2 VAL 119 - HB3 MET 83 lone 3 100 - 3 - Peak 2961 from c13no.peaks (0.98, 2.60, 31.51 ppm; 4.77 A): 8 out of 10 assignments used, quality = 0.90: QD2 LEU 87 + HG2 MET 383 OK 37 93 - 40 - 2960/3.0=5, 2.1/2948=5, 3124/6.8=4, ~2954=4...(15) QD2 LEU 87 + HG2 MET 83 OK 36 93 - 39 - 2960/3.0=5, 2.1/2948=5, 3124/6.9=4, ~2954=3...(15) ?HB3 LEU 73 + HG2 MET 383 OK 33 100 - 33 - 2960/3.0=7, 1898/1.8=6, 1075/4.9=6, 1894/2949=4...(9) ?HB3 LEU 73 + HG2 MET 83 OK 33 100 - 33 - 2960/3.0=7, 1898/1.8=6, 1075/4.9=6, 1894/2949=4...(8) QD2 LEU 68 + HG2 MET 383 OK 14 87 - 16 - 2960/3.0=2, 1075/4.9=1, ~1638=1, 3.1/2944=1...(6) QD2 LEU 68 + HG2 MET 83 OK 13 87 - 15 - 2960/3.0=2, 1075/4.9=1, ~1638=1, 3.1/2944=1...(6) HG LEU 65 + HG2 MET 383 OK 13 98 - 13 - 2960/3.0=2, 2.1/2948=2, ~2954=1, 2.1/2370=1 HG LEU 65 + HG2 MET 83 OK 12 98 - 12 - 2960/3.0=2, 2.1/2948=2, ~2954=1, 2.1/2370=1 QG2 VAL 119 - HG2 MET 383 lone 3 100 - 3 - QG2 VAL 119 - HG2 MET 83 lone 3 100 - 2 - Peak 2962 from c13no.peaks (0.74, 1.66, 33.87 ppm; 4.33 A): 4 out of 12 assignments used, quality = 0.97: QD1 LEU 84 + HB3 MET 383 OK 72 100 - 73 - 3004/1.8=12, 3025/4.5=10, 3002/3.0=10, 1636/4.3=8...(25) QD1 LEU 84 + HB3 MET 83 OK 70 100 - 70 - 7.1=22, 3025/4.1=12, 3004/1.8=11, 3002/3.0=9...(19) QD1 LEU 87 + HB3 MET 383 OK 43 100 - 44 - 3097/4.5=6, 2.1/2960=5, 2968/1.8=5, 3123/6.1=4...(15) QD1 LEU 87 + HB3 MET 83 OK 42 100 - 42 - 3097/4.1=7, 2.1/2960=5, 2968/1.8=5, 3123/6.1=4...(15) ?HB3 LEU 73 - HB3 MET 383 OK 22 95 - 23 - 1074/4.0=3, 2968/1.8=3, 1636/4.3=3, 2954/3.0=2...(8) ?HB3 LEU 73 - HB3 MET 83 OK 20 95 - 21 - 1074/4.0=3, 2968/1.8=3, 1636/4.2=2, 1080/4.1=2...(7) QD2 LEU 45 - HB3 MET 383 OK 15 95 - 15 - 2968/1.8=2, 1636/4.3=1, 1074/4.0=1, 2948/3.0=1...(6) QD2 LEU 45 - HB3 MET 83 OK 14 95 - 14 - 2968/1.8=2, 1636/4.2=1, 1074/4.0=1, 1080/4.1=1...(6) QD1 LEU 65 - HB3 MET 383 OK 14 97 - 14 - 2.1/2960=2, 2968/1.8=1, 2954/3.0=1, ~2961=1...(6) QD1 LEU 65 - HB3 MET 83 OK 13 97 - 13 - 2.1/2960=2, 2968/1.8=1, 2954/3.0=1, ~2961=1...(6) QD2 LEU 89 - HB3 MET 383 OK 12 100 - 12 - 8.4/2960=1, 2968/1.8=1, 1636/4.3=1 QD2 LEU 89 - HB3 MET 83 OK 11 100 - 11 - 8.4/2960=1, 2968/1.8=1, 1080/4.1=1, 1636/4.2=1 Peak 2963 from c13no.peaks (0.27, 1.66, 33.87 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HB3 MET 383 OK 84 99 - 85 - 2.1/2964=19, ~2970=13, 1924/3.0=12, ~2973=12...(29) QD1 LEU 73 + HB3 MET 83 OK 83 99 - 84 - 2.1/2964=19, ~2970=13, 1924/3.0=12, ~2973=12...(26) QD2 LEU 62 - HB3 MET 383 OK 32 96 - 34 - 2969/1.8=4, 2972/3.0=4, 1635/4.3=4, 2955/3.0=3...(11) QD2 LEU 62 - HB3 MET 83 OK 30 96 - 32 - 2969/1.8=4, 2972/3.0=4, 1081/4.1=4, 1635/4.2=4...(11) HB3 ARG 44 - HB3 MET 383 OK 22 81 - 27 - 2969/1.8=3, 1635/4.3=3, 2972/3.0=3, 2955/3.0=3...(13) HB3 ARG 44 - HB3 MET 83 OK 21 81 - 26 - 2969/1.8=3, 1635/4.2=3, 2972/3.0=2, 2955/3.0=2...(11) ?HB3 LEU 73 - HB3 MET 383 lone 1 39 - 1 - ?HB3 LEU 73 - HB3 MET 83 lone 1 39 - 1 - Peak 2964 from c13no.peaks (-0.65, 1.66, 33.87 ppm; 4.70 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB3 MET 383 OK 89 99 - 89 - 2973/3.0=19, 2970/1.8=18, 2956/3.0=16, 2937/4.3=16...(30) QD2 LEU 73 + HB3 MET 83 OK 88 99 - 88 - 2973/3.0=19, 2970/1.8=17, 2956/3.0=16, 2937/4.2=15...(26) Peak 2965 from c13no.peaks (1.66, 2.22, 33.87 ppm; 3.46 A): 2 out of 12 assignments used, quality = 1.00: HB3 MET 83 + HB2 MET 83 OK 100 100 - 100 - 1.8=100 HB3 MET 83 + HB2 MET 383 OK 87 100 - 87 - 2957=19, 3.0/2943=11, 700/3.0=10, 2952/3.0=9...(37) HB3 LEU 87 - HB2 MET 383 OK 10 63 - 16 - 3.1/2968=2, ~2960=2, 6.8/1093=2, ~2962=2...(10) HB3 LEU 87 - HB2 MET 83 poor 10 63 - 16 - 3.1/2968=2, ~2960=2, ~2962=1, 6.8/1093=1...(8) QG ARG 124 - HB2 MET 383 lone 6 87 - 7 - 4.5/2988=2 QG ARG 124 - HB2 MET 83 lone 6 87 - 6 - 4.5/2988=1 QG ARG 46 - HB2 MET 383 lone 2 92 - 3 - QG ARG 46 - HB2 MET 83 lone 2 92 - 3 - QB GLN 91 - HB2 MET 383 lone 2 76 - 2 - QB GLN 91 - HB2 MET 83 lone 2 76 - 2 - ?HB3 LEU 73 - HB2 MET 383 lone 0 40 - 0 - ?HB3 LEU 73 - HB2 MET 83 lone 0 40 - 0 - Peak 2967 from c13no.peaks (2.15, 2.22, 33.87 ppm; 3.48 A): 2 out of 20 assignments used, quality = 1.00: HG3 MET 83 + HB2 MET 83 OK 100 100 - 100 - 3.0=100 HG3 MET 83 + HB2 MET 383 OK 84 100 - 84 - 1.8/2943=15, 2952/1.8=12, 3.0/2965=10, 2944/3.0=9...(38) QB GLU 85 - HB2 MET 83 OK 19 65 - 29 - 8.2=7, 4.0/1093=4, 3.4/1083=3, 5.8/1078=3...(11) QB GLU 85 - HB2 MET 383 OK 18 65 - 27 - 4.0/1093=4, 3.4/1083=3, 5.8/2987=3, 5.2/2991=2...(13) QB GLN 71 - HB2 MET 383 lone 9 98 - 9 - 7.4/2970=3, 7.4/2969=1, 2958/1.8=1, 2971/3.0=1 QB GLN 71 - HB2 MET 83 lone 8 98 - 9 - 7.4/2970=3, 7.4/2969=1, 2958/1.8=1, 2971/3.0=1 HB2 LEU 68 - HB2 MET 383 lone 7 95 - 7 - HB2 LEU 68 - HB2 MET 83 lone 6 95 - 7 - HB3 GLN 64 - HB2 MET 383 lone 3 98 - 3 - HB3 GLN 64 - HB2 MET 83 lone 2 98 - 2 - HB2 LEU 118 - HB2 MET 383 lone 2 60 - 3 - HB2 LEU 118 - HB2 MET 83 lone 2 60 - 3 - QG GLU 53 - HB2 MET 383 lone 2 100 - 2 - QG GLU 53 - HB2 MET 83 lone 2 100 - 2 - QG GLU 90 - HB2 MET 383 lone 1 97 - 1 - QG GLU 90 - HB2 MET 83 lone 1 97 - 1 - HB2 GLU 60 - HB2 MET 383 lone 1 73 - 1 - HB2 GLU 60 - HB2 MET 83 lone 1 73 - 1 - QB GLU 67 - HB2 MET 383 lone 1 63 - 2 - QB GLU 67 - HB2 MET 83 lone 1 63 - 1 - Peak 2968 from c13no.peaks (0.74, 2.22, 33.87 ppm; 4.48 A): 4 out of 12 assignments used, quality = 0.98: QD1 LEU 84 + HB2 MET 383 OK 77 100 - 78 - 3004=11, 3025/4.5=11, 3002/3.0=10, 1636/4.3=9...(29) QD1 LEU 84 + HB2 MET 83 OK 73 100 - 73 - 7.1=25, 3025/4.1=13, 3002/3.0=10, 2962/1.8=8...(22) QD1 LEU 87 + HB2 MET 383 OK 48 100 - 48 - 3097/4.5=7, 2962/1.8=5, 3123/6.1=5, 1636/4.3=4...(16) QD1 LEU 87 + HB2 MET 83 OK 47 100 - 47 - 3097/4.1=7, 2962/1.8=5, 3123/6.1=5, 1636/4.2=4...(16) ?HB3 LEU 73 - HB2 MET 383 OK 24 95 - 25 - 1074/4.0=3, 2962/1.8=3, 1636/4.3=3, 2954/3.0=3...(9) ?HB3 LEU 73 - HB2 MET 83 OK 22 95 - 23 - 1074/4.0=3, 2962/1.8=3, 1636/4.2=3, 1080/4.1=2...(8) QD2 LEU 45 - HB2 MET 383 OK 17 95 - 18 - 2962/1.8=2, 1636/4.3=2, 8.3/1820=2, 1074/4.0=1...(8) QD2 LEU 45 - HB2 MET 83 OK 16 95 - 17 - 2962/1.8=2, 8.3/1820=1, 1636/4.2=1, 1074/4.0=1...(7) QD1 LEU 65 - HB2 MET 383 OK 15 97 - 15 - 2962/1.8=2, ~2960=1, 2954/3.0=1, ~2961=1...(6) QD1 LEU 65 - HB2 MET 83 OK 14 97 - 14 - 2962/1.8=2, ~2960=1, 2954/3.0=1, ~2961=1...(6) QD2 LEU 89 - HB2 MET 383 OK 13 100 - 13 - 2962/1.8=1, 1636/4.3=1, 2948/3.0=1, 1080/4.5=1 QD2 LEU 89 - HB2 MET 83 OK 12 100 - 12 - 2962/1.8=1, 1080/4.1=1, 1636/4.2=1 Peak 2969 from c13no.peaks (0.27, 2.22, 33.87 ppm; 5.07 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HB2 MET 383 OK 89 99 - 90 - 2.1/2970=20, ~2964=16, ~2973=14, 1924/3.0=14...(33) QD1 LEU 73 + HB2 MET 83 OK 88 99 - 89 - 2.1/2970=19, ~2964=16, ~2973=14, 1924/3.0=14...(30) QD2 LEU 62 - HB2 MET 383 OK 39 96 - 41 - 2963/1.8=5, 2972/3.0=4, 1635/4.3=4, 2955/3.0=4...(12) QD2 LEU 62 - HB2 MET 83 OK 37 96 - 39 - 2963/1.8=5, 2972/3.0=4, 1081/4.1=4, 1635/4.2=4...(12) HB3 ARG 44 - HB2 MET 383 OK 29 81 - 36 - 3.9/1820=6, 2963/1.8=4, 1635/4.3=3, 2955/3.0=3...(15) HB3 ARG 44 - HB2 MET 83 OK 28 81 - 35 - 3.9/1820=6, 2963/1.8=3, 1635/4.2=3, 2955/3.0=3...(15) ?HB3 LEU 73 - HB2 MET 383 lone 1 39 - 2 - ?HB3 LEU 73 - HB2 MET 83 lone 1 39 - 2 - Peak 2970 from c13no.peaks (-0.64, 2.22, 33.87 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 73 + HB2 MET 383 OK 93 100 - 93 - 2964/1.8=21, 2973/3.0=21, 2956/3.0=18, 2937/4.3=18...(36) QD2 LEU 73 + HB2 MET 83 OK 92 100 - 92 - 2964/1.8=21, 2973/3.0=21, 2956/3.0=18, 2937/4.2=17...(33) Peak 2971 from c13no.peaks (2.15, 3.66, 60.59 ppm; 3.60 A): 2 out of 20 assignments used, quality = 0.97: HG3 MET 83 + HA MET 83 OK 84 100 - 84 - 4.1=69, 1.8/311=12, 3.3/1640=9, 2981/2.9=8...(18) HG3 MET 83 + HA MET 383 OK 83 100 - 83 - 691=12, 1.8/311=11, 3.3/1640=10, 3.0/700=10...(30) QB GLU 85 - HA MET 83 OK 20 65 - 31 - 7.6=10, 4.0/382=6, ~356=3, 6.0/3062=3...(11) QB GLU 85 - HA MET 383 OK 20 65 - 30 - 4.0/382=7, ~356=3, 5.8/2978=3, 6.0/3062=3...(14) QB GLN 71 - HA MET 383 OK 11 98 - 11 - 7.4/2973=3, 7.4/1924=2, 7.9/2974=1 QB GLN 71 - HA MET 83 OK 11 98 - 11 - 7.4/2973=3, 7.4/1924=2, 7.9/2974=1 HB2 LEU 68 - HA MET 383 lone 6 95 - 7 - 1069/3.0=1 HB2 LEU 68 - HA MET 83 lone 6 95 - 6 - 1069/2.9=1 HB2 LEU 118 - HA MET 83 lone 3 60 - 4 - HB2 LEU 118 - HA MET 383 lone 3 60 - 4 - HB3 GLN 64 - HA MET 383 lone 2 98 - 2 - HB3 GLN 64 - HA MET 83 lone 2 98 - 2 - QG GLU 53 - HA MET 383 lone 2 100 - 1 - QG GLU 53 - HA MET 83 lone 2 100 - 1 - QG GLU 90 - HA MET 383 lone 1 97 - 1 - QG GLU 90 - HA MET 83 lone 1 97 - 1 - QB GLU 67 - HA MET 383 lone 1 63 - 1 - QB GLU 67 - HA MET 83 lone 1 63 - 1 - HB2 GLU 60 - HA MET 383 lone 0 73 - 1 - HB2 GLU 60 - HA MET 83 lone 0 73 - 1 - Peak 2972 from c13no.peaks (0.27, 3.66, 60.59 ppm; 4.62 A): 2 out of 8 assignments used, quality = 0.98: QD1 LEU 73 + HA MET 383 OK 86 99 - 86 - 2.1/2973=22, 1924=19, 3.1/2974=12, ~2964=10...(30) QD1 LEU 73 + HA MET 83 OK 85 99 - 86 - 2.1/2973=22, 1924=18, 3.1/2974=11, ~2964=10...(28) QD2 LEU 62 - HA MET 383 OK 33 96 - 34 - 1081/3.6=4, 2963/3.0=4, 2969/3.0=4, 2939/5.1=3...(11) QD2 LEU 62 - HA MET 83 OK 31 96 - 32 - 1081/3.6=4, 2963/3.0=3, 1073/2.9=3, 2969/3.0=3...(11) HB3 ARG 44 - HA MET 383 OK 22 81 - 27 - 2969/3.0=3, 2963/3.0=3, 7.2/2974=3, 1073/3.0=2...(12) HB3 ARG 44 - HA MET 83 OK 21 81 - 26 - 2969/3.0=3, 7.2/2974=2, 2963/3.0=2, 1073/2.9=2...(12) ?HB3 LEU 73 - HA MET 383 lone 1 39 - 1 - ?HB3 LEU 73 - HA MET 83 lone 1 39 - 1 - Peak 2973 from c13no.peaks (-0.64, 3.66, 60.59 ppm; 3.99 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 73 + HA MET 383 OK 84 100 - 84 - 1784=18, 2964/3.0=12, 2.1/1924=11, 2970/3.0=11...(33) QD2 LEU 73 + HA MET 83 OK 83 100 - 83 - 1784=18, 2964/3.0=11, 2.1/1924=11, 2970/3.0=11...(32) Peak 2974 from c13no.peaks (0.70, 3.66, 60.59 ppm; 3.71 A): 0 out of 4 assignments used, low quality = 0.00: ?HB3 LEU 73 - HA MET 383 lone 6 93 - 6 - 1074/3.0=2, 1080/3.6=1 ?HB3 LEU 73 - HA MET 83 lone 5 93 - 6 - 1074/2.9=2 QD2 LEU 45 - HA MET 383 lone 4 65 - 5 - 2.1/2655=1 QD2 LEU 45 - HA MET 83 lone 3 65 - 5 - 2.1/2655=1 Peak 2975 from c13no.peaks (0.90, 3.66, 60.59 ppm; 4.08 A): 7 out of 20 assignments used, quality = 0.80: QD2 LEU 86 + HA MET 383 OK 31 98 - 32 - 2.1/3062=11, 4.5/382=8, 2998/5.1=3, 3049/6.1=3...(9) QD2 LEU 86 + HA MET 83 OK 29 98 - 30 - 2.1/3062=11, 4.5/382=7, 2998/5.4=3, 3.1/2976=2...(9) QG2 VAL 77 + HA MET 383 OK 19 95 - 20 - ~1069=6, 1738/3.6=2, 4.0/2978=2, 2.1/310=2...(7) QG1 VAL 77 + HA MET 383 OK 19 100 - 19 - ~1069=6, 4.0/2978=2, 2764/3.6=2, 2.1/310=2...(7) QG2 VAL 77 + HA MET 83 OK 18 95 - 19 - ~1069=5, 1738/3.6=2, 4.0/2978=2, 1732/3.0=2...(7) QG1 VAL 77 + HA MET 83 OK 18 100 - 18 - ~1069=5, 4.0/2978=2, 2764/3.6=2, 2.1/310=2...(7) QG1 VAL 88 + HA MET 383 OK 11 99 - 11 - 8.0/3062=2, 2998/5.1=2, 2764/3.6=2, 1090/6.9=1 QG1 VAL 88 - HA MET 83 lone 10 99 - 10 - 8.0/3062=2, 2998/5.4=2, 2764/3.6=1, 1090/6.9=1 QD2 LEU 118 - HA MET 383 lone 8 90 - 9 - 3939=2, 2.1/3940=1 QD2 LEU 118 - HA MET 83 lone 8 90 - 9 - 3939=2, 2.1/3940=1 QD1 ILE 100 - HA MET 383 lone 3 85 - 3 - QD1 ILE 100 - HA MET 83 lone 3 85 - 3 - ?HB3 LEU 73 - HA MET 83 lone 2 100 - 2 - ?HB3 LEU 73 - HA MET 383 lone 2 100 - 2 - QG2 ILE 100 - HA MET 383 lone 2 100 - 2 - HB3 LEU 96 - HA MET 383 lone 2 81 - 3 - HB3 LEU 96 - HA MET 83 lone 2 81 - 3 - QG2 ILE 100 - HA MET 83 lone 2 100 - 2 - QQG VAL 104 - HA MET 383 lone 1 65 - 2 - QQG VAL 104 - HA MET 83 lone 1 65 - 2 - Peak 2976 from c13no.peaks (1.78, 3.66, 60.59 ppm; 3.48 A): 4 out of 30 assignments used, quality = 0.97: QE MET 83 + HA MET 383 OK 73 100 - 73 - 1640=19, 1648/3.0=10, 3.3/2971=8, 3.3/692=7...(30) QE MET 83 + HA MET 83 OK 62 100 - 62 - 5.3=28, 1648/2.9=9, 3.3/311=8, 3.3/2971=8...(19) QB LEU 84 + HA MET 83 OK 51 81 - 63 - 5.4=27, 3013/3.6=9, 3014/2.9=6, 3000/3.0=4...(23) QB LEU 84 + HA MET 383 OK 49 81 - 60 - 3013/3.6=6, 3.3/2978=6, 3014/3.0=5, 3000/3.0=4...(31) HB2 LEU 86 - HA MET 383 OK 29 96 - 30 - 3.2/382=8, 3.1/3062=7, 3.1/2975=3, ~1093=2...(8) HB2 LEU 86 - HA MET 83 OK 28 96 - 30 - 3.2/382=7, 3.1/3062=7, 3.1/2975=3, ~1093=2...(8) HG2 ARG 78 - HA MET 383 OK 16 99 - 17 - 3.0/2812=3, ~1067=2, ~1077=2, 2080/4.1=1...(9) HG2 ARG 78 - HA MET 83 OK 16 99 - 16 - 3.0/2812=3, ~1067=2, ~1077=2, 2080/4.1=1...(9) HG LEU 86 - HA MET 383 OK 13 60 - 22 - 2.1/3062=9, 5.0/382=5, 2.1/2975=4 HG LEU 86 - HA MET 83 OK 13 60 - 21 - 2.1/3062=9, 5.0/382=5, 2.1/2975=4 HB3 ARG 74 - HA MET 383 OK 11 81 - 14 - 7.0/2973=3, 2.5/2655=2, 7.0/1924=2, 2672/3.6=2 HB3 ARG 74 - HA MET 83 OK 11 81 - 14 - 7.0/2973=3, 2.5/2655=3, 7.0/1924=2, 2672/3.6=2 HB2 LEU 45 - HA MET 383 poor 9 81 - 11 - 3.1/2974=5 HB2 LEU 45 - HA MET 83 poor 9 81 - 11 - 3.1/2974=5 HG3 PRO 109 - HA MET 383 poor 8 63 - 12 - 3683=2, 2.3/3678=2, 2.3/478=2, ~312=1 HG3 PRO 109 - HA MET 83 poor 7 63 - 12 - 3683=2, 2.3/3678=2, 2.3/478=2, ~312=1 HB2 LEU 62 - HA MET 383 lone 7 73 - 9 - 3.1/2972=2 HB2 LEU 62 - HA MET 83 lone 7 73 - 9 - 3.1/2972=2 HB2 ARG 108 - HA MET 383 lone 6 95 - 6 - HB2 ARG 108 - HA MET 83 lone 6 95 - 6 - HB3 ARG 124 - HA MET 383 lone 4 78 - 5 - 4.4/2979=2 HB3 ARG 124 - HA MET 83 lone 4 78 - 5 - 4.4/2979=2 QB ARG 48 - HA MET 383 lone 2 99 - 2 - QB ARG 48 - HA MET 83 lone 2 99 - 2 - HB3 GLU 41 - HA MET 383 lone 2 85 - 2 - HB3 GLU 41 - HA MET 83 lone 2 85 - 2 - HB3 GLU 53 - HA MET 383 lone 1 93 - 1 - HB3 GLU 53 - HA MET 83 lone 1 93 - 1 - HG3 ARG 123 - HA MET 383 lone 1 73 - 1 - HG3 ARG 123 - HA MET 83 lone 1 73 - 1 - Peak 2977 from c13no.peaks (1.78, 2.22, 33.87 ppm; 3.66 A): 4 out of 30 assignments used, quality = 0.99: QE MET 83 + HB2 MET 83 OK 78 100 - 78 - 4.2=65, 1640/3.0=11, 1648/4.0=7, 1647/4.1=5...(14) QE MET 83 + HB2 MET 383 OK 74 100 - 74 - 1640/3.0=12, 3.3/2943=11, 1637/3.0=9, 3.3/2967=8...(29) QB LEU 84 + HB2 MET 383 OK 53 81 - 66 - 2.3/3004=8, 3.3/1078=7, 3013/4.5=5, 3014/4.0=5...(29) QB LEU 84 + HB2 MET 83 OK 50 81 - 62 - 6.0=22, 3013/4.1=8, 2.3/3004=7, 3014/4.0=5...(20) HB2 LEU 86 - HB2 MET 383 OK 30 96 - 31 - 3.2/1093=6, ~382=3, ~3062=3, ~3056=2...(11) HB2 LEU 86 - HB2 MET 83 OK 28 96 - 30 - 3.2/1093=6, ~382=3, ~3062=3, ~3056=2...(10) HG2 ARG 78 - HB2 MET 383 OK 21 99 - 22 - ~2780=3, ~2823=3, ~2946=3, ~2953=2...(10) HG2 ARG 78 - HB2 MET 83 OK 20 99 - 21 - ~2780=3, ~2823=3, ~2946=2, ~2953=2...(10) HG LEU 86 - HB2 MET 383 OK 13 60 - 21 - ~3062=5, 5.0/1093=4, ~3056=3, ~3058=3 HG LEU 86 - HB2 MET 83 OK 12 60 - 20 - ~3062=5, 5.0/1093=3, ~3056=3, ~3058=3 HB3 ARG 74 - HB2 MET 383 poor 9 81 - 11 - 7.0/2970=3, 7.0/2969=2, 2672/4.5=1, ~2655=1 HB3 ARG 74 - HB2 MET 83 poor 9 81 - 11 - 7.0/2970=3, 7.0/2969=2, 2672/4.1=2, ~2655=2 HB2 LEU 45 - HB2 MET 383 poor 8 81 - 10 - ~2974=2 HB2 LEU 62 - HB2 MET 383 poor 8 73 - 11 - 3.1/2969=2, ~2963=2, ~2972=1, ~2955=1 HG3 PRO 109 - HB2 MET 383 poor 8 63 - 13 - 2.3/312=3, ~696=2, ~692=1, ~691=1 HB2 LEU 45 - HB2 MET 83 lone 8 81 - 10 - ~2974=2 HB2 LEU 62 - HB2 MET 83 poor 8 73 - 11 - 3.1/2969=2, ~2963=1, ~2972=1 HG3 PRO 109 - HB2 MET 83 poor 8 63 - 12 - 2.3/312=3, ~696=2, ~692=1, ~691=1 HB2 ARG 108 - HB2 MET 383 lone 6 95 - 6 - 4.8/312=2 HB2 ARG 108 - HB2 MET 83 lone 6 95 - 6 - 4.8/312=1 HB3 ARG 124 - HB2 MET 383 lone 5 78 - 7 - 4.4/2988=2 HB3 ARG 124 - HB2 MET 83 lone 5 78 - 6 - 4.4/2988=2 QB ARG 48 - HB2 MET 383 lone 2 99 - 2 - QB ARG 48 - HB2 MET 83 lone 2 99 - 2 - HB3 GLU 53 - HB2 MET 383 lone 2 93 - 2 - HB3 GLU 53 - HB2 MET 83 lone 2 93 - 2 - HB3 GLU 41 - HB2 MET 383 lone 1 85 - 1 - HB3 GLU 41 - HB2 MET 83 lone 1 85 - 1 - HG3 ARG 123 - HB2 MET 383 lone 1 73 - 1 - HG3 ARG 123 - HB2 MET 83 lone 1 73 - 1 - Peak 2978 from c13no.peaks (8.05, 3.66, 60.59 ppm; 4.11 A): 2 out of 10 assignments used, quality = 1.00: H LEU 84 + HA MET 83 OK 100 100 - 100 - 3.6=100 H LEU 84 + HA MET 383 OK 80 100 - 80 - 353/3.0=15, 4.1/700=10, 1078/3.0=9, 4.1/312=9...(31) H ARG 78 - HA MET 383 OK 28 85 - 33 - 1022/4.1=5, 348/3.0=4, 1647/5.4=3, 2987/3.0=3...(11) H ARG 78 - HA MET 83 OK 27 85 - 32 - 1022/4.1=5, 348/2.9=4, 1647/5.3=3, 2987/3.0=3...(11) H CYS 49 - HA MET 383 poor 9 87 - 11 - 759/5.4=2, 2985/3.0=1, 2987/3.0=1 H CYS 49 - HA MET 83 poor 9 87 - 10 - 759/5.4=2, 2985/3.0=1 H ARG 108 - HA MET 383 poor 7 60 - 11 - 501=1, 4.8/3678=1 H ARG 108 - HA MET 83 poor 7 60 - 11 - 501=1 H GLY 106 - HA MET 383 lone 5 81 - 6 - H GLY 106 - HA MET 83 lone 5 81 - 6 - Peak 2979 from c13no.peaks (8.26, 3.66, 60.59 ppm; 4.01 A): 2 out of 4 assignments used, quality = 0.96: H MET 83 + HA MET 83 OK 87 87 - 100 - 2.9=100 H MET 83 + HA MET 383 OK 71 87 - 82 - 351=15, 353/3.6=12, 4.0/700=10, 2986/3.0=9...(27) H GLU 125 - HA MET 383 OK 21 97 - 22 - 2986/3.0=3, 353/3.6=3, 2988/3.0=2, 2981/4.1=2...(7) H GLU 125 - HA MET 83 OK 20 97 - 20 - 2986/3.0=3, 353/3.6=3, 2988/3.0=2, 2981/4.1=2...(7) Peak 2980 from c13no.peaks (8.05, 2.15, 31.51 ppm; 4.63 A): 2 out of 10 assignments used, quality = 0.99: H LEU 84 + HG3 MET 83 OK 94 100 - 94 - 5.0=80, 1078/3.0=12, 3.6/2971=12, 353/4.9=11...(24) H LEU 84 + HG3 MET 383 OK 84 100 - 85 - 3.6/691=12, 4.1/2952=12, 353/4.9=11, 2987/3.0=11...(29) H ARG 78 - HG3 MET 383 OK 34 85 - 40 - 1022/1.8=10, 1647/3.3=6, 4.0/2953=6, 2987/3.0=4...(12) H ARG 78 - HG3 MET 83 OK 32 85 - 38 - 1022/1.8=10, 1647/3.3=6, 4.0/2953=6, 2987/3.0=3...(12) H CYS 49 - HG3 MET 383 OK 11 87 - 12 - 759/6.8=2, 2983/1.8=1, 2985/3.0=1, 2987/3.0=1...(6) H CYS 49 - HG3 MET 83 poor 10 87 - 11 - 759/6.9=1, 2983/1.8=1, 2985/3.0=1, 2987/3.0=1 H ARG 108 - HG3 MET 383 poor 8 60 - 13 - 4.8/691=2, 4.3/2953=2, 2983/1.8=1, 1647/3.3=1 H ARG 108 - HG3 MET 83 poor 8 60 - 13 - 4.8/691=2, 4.3/2953=2, 2983/1.8=1, 1647/3.3=1 H GLY 106 - HG3 MET 383 lone 5 81 - 6 - H GLY 106 - HG3 MET 83 lone 4 81 - 5 - Peak 2981 from c13no.peaks (8.25, 2.15, 31.51 ppm; 4.38 A): 2 out of 4 assignments used, quality = 0.98: H MET 83 + HG3 MET 83 OK 87 97 - 89 - 4.9=71, 2984/1.8=16, 2.9/2971=13, 1648/3.3=12...(18) H MET 83 + HG3 MET 383 OK 86 97 - 88 - 1068/1.8=18, 1648/3.3=14, 2.9/691=13, 2988/3.0=12...(29) H GLU 125 - HG3 MET 383 OK 26 100 - 26 - 2984/1.8=4, 1648/3.3=4, 2986/3.0=4, 2988/3.0=3...(7) H GLU 125 - HG3 MET 83 OK 24 100 - 24 - 2984/1.8=4, 2986/3.0=4, 1648/3.3=4, 2988/3.0=3...(7) Peak 2982 from c13no.peaks (7.86, 2.60, 31.51 ppm; 5.38 A): 4 out of 10 assignments used, quality = 0.99: H GLU 85 + HG2 MET 383 OK 76 99 - 78 - 355/5.0=13, 356/4.9=12, 4.0/3005=10, 5.1/3002=9...(26) H GLU 85 + HG2 MET 83 OK 73 99 - 74 - 8.5=25, 355/5.0=14, 356/4.9=11, 4.0/3005=10...(22) H GLN 82 + HG2 MET 383 OK 63 92 - 69 - 4.6/1068=15, 338/4.9=12, 1061/3.0=10, 6.3/692=9...(19) H GLN 82 + HG2 MET 83 OK 63 92 - 68 - 7.9=31, 338/4.9=15, 1061/3.0=11, 6.3/311=9...(15) H ALA 43 - HG2 MET 383 OK 13 99 - 13 - 1646/3.3=2, 6.5/1149=1, 7.0/1813=1 H ALA 43 - HG2 MET 83 OK 13 99 - 13 - 1646/3.3=1, 6.5/1149=1 HE21 GLN 71 - HG2 MET 383 OK 12 100 - 11 - 3.9/2944=1 HE21 GLN 71 - HG2 MET 83 OK 11 100 - 11 - 3.9/2944=1 H ALA 42 - HG2 MET 383 lone 7 97 - 7 - 1646/3.3=1 H ALA 42 - HG2 MET 83 lone 7 97 - 7 - 1646/3.3=1 Peak 2983 from c13no.peaks (8.04, 2.60, 31.51 ppm; 4.74 A): 4 out of 10 assignments used, quality = 1.00: H LEU 84 + HG2 MET 83 OK 94 97 - 96 - 5.0=86, 3.6/311=13, 2980/1.8=13, 1078/3.0=12...(28) H LEU 84 + HG2 MET 383 OK 85 97 - 88 - 4.1/2943=14, 3.6/692=13, 4.6/1068=12, 4.1/2945=12...(31) H ARG 78 + HG2 MET 383 OK 49 97 - 51 - 1022=15, 4.0/2780=8, 4.0/2946=7, 1647/3.3=6...(12) H ARG 78 + HG2 MET 83 OK 47 97 - 49 - 1022=14, 4.0/2780=7, 4.0/2946=7, 1647/3.3=6...(12) H CYS 49 - HG2 MET 383 OK 13 97 - 13 - 759/6.8=2, 2980/1.8=1, 2985/3.0=1, 2987/3.0=1...(6) H CYS 49 - HG2 MET 83 OK 12 97 - 12 - 759/6.9=2, 2980/1.8=1, 2985/3.0=1, 2987/3.0=1 H ARG 108 - HG2 MET 383 OK 12 81 - 15 - 4.8/692=3, 4.3/2946=2, 501/4.1=2, 1647/3.3=1 H ARG 108 - HG2 MET 83 OK 12 81 - 14 - 4.8/692=3, 4.3/2946=2, 501/4.1=2, 1647/3.3=1 H GLY 106 - HG2 MET 383 lone 4 60 - 6 - H GLY 106 - HG2 MET 83 lone 4 60 - 6 - Peak 2984 from c13no.peaks (8.24, 2.60, 31.51 ppm; 4.11 A): 2 out of 4 assignments used, quality = 0.98: H MET 83 + HG2 MET 383 OK 88 100 - 88 - 1068=19, 2981/1.8=13, 2.9/692=11, 1648/3.3=11...(31) H MET 83 + HG2 MET 83 OK 82 100 - 83 - 4.9=59, 2981/1.8=13, 2.9/311=12, 1648/3.3=10...(18) H GLU 125 - HG2 MET 383 OK 23 99 - 23 - 2981/1.8=4, 2986/3.0=3, 1648/3.3=3, 2988/3.0=3...(7) H GLU 125 - HG2 MET 83 OK 22 99 - 22 - 2981/1.8=4, 2986/3.0=3, 1648/3.3=3, 2988/3.0=3...(7) Peak 2985 from c13no.peaks (8.04, 1.66, 33.87 ppm; 4.21 A): 2 out of 10 assignments used, quality = 0.99: H LEU 84 + HB3 MET 83 OK 97 97 - 100 - 4.1=100 H LEU 84 + HB3 MET 383 OK 78 97 - 80 - 3.6/700=12, 353/4.0=12, 1078/1.8=11, 4.1/2965=11...(29) H ARG 78 - HB3 MET 383 OK 27 97 - 29 - 1022/3.0=8, 1647/4.3=4, 2987/1.8=4, 2978/3.0=3...(8) H ARG 78 - HB3 MET 83 OK 26 97 - 27 - 1022/3.0=8, 1647/4.2=4, 2987/1.8=3, 2978/3.0=3...(7) H CYS 49 - HB3 MET 383 OK 10 97 - 10 - 759/6.1=2, 2987/1.8=1, 2978/3.0=1, 2983/3.0=1 H CYS 49 - HB3 MET 83 lone 10 97 - 10 - 759/6.1=2, 2987/1.8=1, 2978/3.0=1 H ARG 108 - HB3 MET 383 lone 7 81 - 9 - 4.8/696=2, 501/3.0=2 H ARG 108 - HB3 MET 83 lone 7 81 - 9 - 4.8/696=2, 501/3.0=2 H GLY 106 - HB3 MET 383 lone 3 60 - 5 - H GLY 106 - HB3 MET 83 lone 3 60 - 5 - Peak 2986 from c13no.peaks (8.25, 1.66, 33.87 ppm; 4.29 A): 2 out of 4 assignments used, quality = 1.00: H MET 83 + HB3 MET 83 OK 97 97 - 100 - 4.0=100 H MET 83 + HB3 MET 383 OK 85 97 - 88 - 1068/3.0=15, 2.9/700=14, 2988/1.8=14, 351/3.0=13...(27) H GLU 125 - HB3 MET 383 OK 30 100 - 30 - 1335=4, 2988/1.8=4, 2981/3.0=4, 2979/3.0=3...(9) H GLU 125 - HB3 MET 83 OK 29 100 - 29 - 1335=4, 2988/1.8=4, 2981/3.0=3, 2979/3.0=3...(8) Peak 2987 from c13no.peaks (8.05, 2.22, 33.87 ppm; 4.24 A): 2 out of 10 assignments used, quality = 1.00: H LEU 84 + HB2 MET 83 OK 100 100 - 100 - 4.1=100 H LEU 84 + HB2 MET 383 OK 85 100 - 85 - 353/4.0=12, 1078=12, 4.1/2965=11, 2985/1.8=11...(33) H ARG 78 - HB2 MET 383 OK 28 85 - 33 - 1022/3.0=7, 1647/4.3=4, 2985/1.8=4, 2978/3.0=3...(10) H ARG 78 - HB2 MET 83 OK 27 85 - 32 - 1022/3.0=7, 1647/4.2=4, 2985/1.8=4, 2978/3.0=3...(10) H CYS 49 - HB2 MET 383 OK 10 87 - 11 - 759/6.1=2, 2985/1.8=1, 2978/3.0=1, 2980/3.0=1 H CYS 49 - HB2 MET 83 poor 9 87 - 11 - 759/6.1=1, 2985/1.8=1, 2978/3.0=1 H ARG 108 - HB2 MET 383 lone 6 60 - 10 - 4.8/312=2, 501/3.0=1, 2985/1.8=1 H ARG 108 - HB2 MET 83 lone 6 60 - 9 - 4.8/312=2, 501/3.0=1 H GLY 106 - HB2 MET 383 lone 5 81 - 6 - H GLY 106 - HB2 MET 83 lone 4 81 - 5 - Peak 2988 from c13no.peaks (8.24, 2.22, 33.87 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: H MET 83 + HB2 MET 83 OK 100 100 - 100 - 4.0=100 H MET 83 + HB2 MET 383 OK 87 100 - 88 - 1068/3.0=15, 351/3.0=13, 2986/1.8=13, 2.9/312=12...(31) H GLU 125 - HB2 MET 383 OK 25 99 - 25 - 2986/1.8=5, 2984/3.0=3, 2981/3.0=3, 1648/4.3=3...(7) H GLU 125 - HB2 MET 83 OK 24 99 - 24 - 2986/1.8=4, 2984/3.0=3, 2981/3.0=3, 353/4.1=3...(7) Peak 2990 from c13no.peaks (3.79, 1.66, 33.87 ppm; 4.54 A): 6 out of 20 assignments used, quality = 0.92: HA LEU 84 + HB3 MET 383 OK 53 71 - 74 - 3.0/2985=10, 5.4/700=9, 2991/1.8=7, ~2987=7...(27) HA LEU 84 + HB3 MET 83 OK 50 71 - 71 - 6.1=42, ~1078=8, 2991/1.8=7, 1639/4.2=6...(17) HA LYS 80 + HB3 MET 383 OK 37 100 - 37 - 2903/4.0=10, 2904/4.5=7, 1639/4.3=6, 2991/1.8=6...(10) HA LYS 80 + HB3 MET 83 OK 31 100 - 31 - 2903/4.0=9, 2904/4.1=6, 1639/4.2=5, 2991/1.8=5...(8) HA LEU 62 + HB3 MET 383 OK 12 99 - 12 - 4.0/2963=3, 2991/1.8=2, 1639/4.3=2, 387/4.5=1 HA LEU 62 + HB3 MET 83 OK 11 99 - 11 - 4.0/2963=3, 2991/1.8=2, 1639/4.2=2, 387/4.1=1 HA GLU 113 - HB3 MET 383 lone 9 97 - 9 - 2991/1.8=2, 3822/6.9=1 HA GLU 113 - HB3 MET 83 lone 9 97 - 9 - 2991/1.8=2, 3822/7.2=1 HA LEU 45 - HB3 MET 383 poor 8 71 - 11 - 2991/1.8=1, 6.1/2963=1, 1639/4.3=1, 4.0/2962=1 HA LEU 45 - HB3 MET 83 poor 7 71 - 10 - 2991/1.8=1, 6.1/2963=1, 1639/4.2=1, 4.0/2962=1 HA ARG 66 - HB3 MET 383 lone 5 96 - 6 - HA ARG 66 - HB3 MET 83 lone 5 96 - 5 - HA VAL 104 - HB3 MET 383 lone 2 98 - 2 - HA VAL 104 - HB3 MET 83 lone 2 98 - 2 - HA2 GLY 94 - HB3 MET 383 lone 2 100 - 2 - HA2 GLY 94 - HB3 MET 83 lone 2 100 - 2 - HD3 PRO 112 - HB3 MET 383 lone 2 87 - 2 - HD3 PRO 112 - HB3 MET 83 lone 2 87 - 2 - HD3 PRO 58 - HB3 MET 383 lone 1 65 - 2 - HD3 PRO 58 - HB3 MET 83 lone 1 65 - 2 - Peak 2991 from c13no.peaks (3.79, 2.22, 33.87 ppm; 4.54 A): 4 out of 20 assignments used, quality = 0.92: HA LEU 84 + HB2 MET 383 OK 53 71 - 75 - 3.0/2987=10, 2990/1.8=8, 5.4/312=8, 4.0/3004=7...(28) HA LEU 84 + HB2 MET 83 OK 53 71 - 75 - 6.1=41, 3.0/1078=11, 2990/1.8=8, 4.0/3004=7...(18) HA LYS 80 + HB2 MET 383 OK 41 100 - 41 - 2903/4.0=10, 2904/4.5=7, 1639/4.3=6, 2990/1.8=6...(12) HA LYS 80 + HB2 MET 83 OK 36 100 - 36 - 2903/4.0=9, 2904/4.1=6, 1639/4.2=5, 2990/1.8=5...(10) HA LEU 62 - HB2 MET 383 OK 14 99 - 14 - 4.0/2969=3, 2990/1.8=2, 1639/4.3=2, 4.6/1608=2 HA LEU 62 - HB2 MET 83 OK 13 99 - 13 - 4.0/2969=3, 2990/1.8=2, 1639/4.2=2, 4.6/1608=2 HA GLU 113 - HB2 MET 383 OK 11 97 - 11 - 2990/1.8=1, 491=1, 3822/6.9=1, 2.9/1267=1 HA GLU 113 - HB2 MET 83 OK 11 97 - 11 - 2990/1.8=1, 491=1, 2.9/1267=1, 3822/7.2=1 HA LEU 45 - HB2 MET 383 poor 9 71 - 13 - 8.0/1820=2, 6.1/2969=1, 2990/1.8=1, 1639/4.3=1 HA LEU 45 - HB2 MET 83 poor 9 71 - 13 - 8.0/1820=2, 6.1/2969=1, 1639/4.2=1, 2990/1.8=1...(6) HA ARG 66 - HB2 MET 383 lone 5 96 - 5 - HA ARG 66 - HB2 MET 83 lone 5 96 - 5 - HD3 PRO 112 - HB2 MET 383 lone 3 87 - 4 - HD3 PRO 112 - HB2 MET 83 lone 3 87 - 4 - HA VAL 104 - HB2 MET 383 lone 2 98 - 2 - HA VAL 104 - HB2 MET 83 lone 2 98 - 2 - HA2 GLY 94 - HB2 MET 383 lone 2 100 - 2 - HA2 GLY 94 - HB2 MET 83 lone 2 100 - 2 - HD3 PRO 58 - HB2 MET 383 lone 2 65 - 2 - HD3 PRO 58 - HB2 MET 83 lone 2 65 - 2 - Peak 2992 from c13no.peaks (0.74, 1.82, 28.93 ppm; 2.98 A): 1 out of 12 assignments used, quality = 1.00: QD1 LEU 84 + HG LEU 84 OK 100 100 - 100 - 2.1=100 QD1 LEU 84 - HG LEU 384 OK 39 100 - 39 - 2995=5, 816/3.7=5, 322/2.5=4, 2.3/321=4...(13) QD1 LEU 87 - HG LEU 384 OK 31 100 - 32 - 3123/3.7=4, 322/2.5=4, 3121=3, 3097/5.2=2...(13) QD1 LEU 87 - HG LEU 84 OK 30 100 - 30 - 3123/3.7=4, 322/2.5=4, 3121=3, 3097/5.3=2...(13) QD2 LEU 89 - HG LEU 384 lone 9 99 - 9 - 322/2.5=1 QD2 LEU 89 - HG LEU 84 lone 9 99 - 9 - 322/2.5=1 ?HB3 LEU 73 - HG LEU 384 lone 7 95 - 7 - 322/2.5=1, 318/3.7=1 ?HB3 LEU 73 - HG LEU 84 lone 6 95 - 7 - 322/2.5=1 QD2 LEU 45 - HG LEU 384 lone 5 93 - 6 - QD2 LEU 45 - HG LEU 84 lone 5 93 - 5 - QD1 LEU 65 - HG LEU 384 lone 5 97 - 5 - QD1 LEU 65 - HG LEU 84 lone 5 97 - 5 - Peak 2993 from c13no.peaks (0.28, 1.82, 28.93 ppm; 3.89 A): 6 out of 8 assignments used, quality = 0.92: QD1 LEU 73 + HG LEU 384 OK 59 100 - 59 - 2997/2.1=15, ~3067=12, ~2938=9, 2939/2.5=7...(18) QD1 LEU 73 + HG LEU 84 OK 58 100 - 58 - 2997/2.1=15, ~3067=12, ~2938=9, 2939/2.5=7...(17) QD2 LEU 62 + HG LEU 384 OK 26 99 - 26 - 2997/2.1=6, 2939/2.5=4, 2940/3.7=3, 1081/5.2=2...(8) QD2 LEU 62 + HG LEU 84 OK 24 99 - 25 - 2997/2.1=6, 2939/2.5=4, 2940/3.7=3, 1081/5.3=2...(8) HB3 ARG 44 + HG LEU 384 OK 11 89 - 13 - 2997/2.1=3, 2939/2.5=2, 2940/3.7=1, 1081/5.2=1 HB3 ARG 44 + HG LEU 84 OK 11 89 - 12 - 2997/2.1=3, 2939/2.5=2, 2940/3.7=1 ?HB3 LEU 73 - HG LEU 384 lone 0 39 - 1 - ?HB3 LEU 73 - HG LEU 84 lone 0 39 - 1 - Peak 2994 from c13no.peaks (1.76, 0.74, 25.37 ppm; 2.40 A): 1 out of 30 assignments used, quality = 1.00: QB LEU 84 + QD1 LEU 84 OK 100 100 - 100 - 2.3=100 QB LEU 84 - QD1 LEU 384 OK 42 100 - 43 - 2.5/816=5, 322=4, 3.3/3025=4, 321/2.1=3...(20) HB2 LEU 86 - QD1 LEU 384 OK 28 100 - 28 - 3.1/3049=3, ~2999=3, 3.2/3023=2, 8.5/816=2...(9) QE MET 83 - QD1 LEU 384 OK 26 93 - 28 - 1636=9, 3.3/3002=3, 4.2/3004=2, 1639/4.1=2...(12) HB2 LEU 86 - QD1 LEU 84 OK 26 100 - 26 - 8.5/816=3, 3.1/3049=3, ~2999=3, 3.2/3023=2...(9) QE MET 83 - QD1 LEU 84 OK 23 93 - 25 - 1636=8, 3.3/3002=2, 4.2/3004=2, 1639/4.0=2...(9) HG2 ARG 70 - QD1 LEU 384 OK 16 92 - 17 - 3.8/2996=4, 2574=3, 1.8/2572=2, 2.5/2573=2...(7) HG2 ARG 70 - QD1 LEU 84 OK 16 92 - 17 - 3.8/2996=4, 2574=3, 1.8/2572=2, 2.5/2573=2...(7) HB2 LEU 62 - QD1 LEU 384 lone 9 99 - 9 - 3.1/2997=2 HB2 LEU 62 - QD1 LEU 84 lone 8 99 - 8 - 3.1/2997=2 HB2 LEU 45 - QD1 LEU 384 lone 6 100 - 6 - HB2 LEU 45 - QD1 LEU 84 lone 6 100 - 6 - QD LYS 80 - QD1 LEU 384 lone 5 87 - 6 - QD LYS 80 - QD1 LEU 84 lone 5 87 - 6 - HG3 PRO 109 - QD1 LEU 84 lone 3 97 - 3 - 2.3/2996=1 HG2 ARG 78 - QD1 LEU 84 lone 3 98 - 3 - HG3 PRO 109 - QD1 LEU 384 lone 3 97 - 3 - 2.3/2996=1 HG2 ARG 78 - QD1 LEU 384 lone 3 98 - 3 - HG LEU 89 - QD1 LEU 384 lone 3 63 - 5 - HG LEU 89 - QD1 LEU 84 lone 3 63 - 5 - HB2 ARG 108 - QD1 LEU 84 lone 2 100 - 2 - HB2 ARG 108 - QD1 LEU 384 lone 2 100 - 2 - HG3 ARG 123 - QD1 LEU 84 lone 1 99 - 1 - HG3 ARG 123 - QD1 LEU 384 lone 1 99 - 1 - HG3 ARG 103 - QD1 LEU 84 lone 1 90 - 1 - HG3 ARG 103 - QD1 LEU 384 lone 1 90 - 1 - QB ARG 48 - QD1 LEU 384 lone 1 76 - 1 - QB ARG 48 - QD1 LEU 84 lone 1 76 - 1 - ?HB3 LEU 73 - QD1 LEU 384 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 84 lone 0 28 - 0 - Peak 2995 from c13no.peaks (1.82, 0.74, 25.37 ppm; 2.40 A): 1 out of 24 assignments used, quality = 1.00: HG LEU 84 + QD1 LEU 84 OK 100 100 - 100 - 2.1=100 HG LEU 84 - QD1 LEU 384 OK 26 100 - 26 - 2992=4, 321/2.3=3, 3.7/816=3, 2.5/322=3...(11) HG LEU 87 - QD1 LEU 384 OK 23 95 - 25 - 321/2.3=3, 3126=2, 2.1/3109=2, 7.6/3049=2...(12) HG LEU 87 - QD1 LEU 84 OK 22 95 - 23 - 321/2.3=2, 3126=2, 2.1/3109=2, 7.6/3049=2...(11) HG LEU 86 - QD1 LEU 384 OK 21 90 - 23 - 2.1/3049=5, 8.8/2994=3, 321/2.3=2, 5.0/3023=2...(10) HG LEU 86 - QD1 LEU 84 OK 16 90 - 18 - 2.1/3049=4, 321/2.3=2, 5.0/3023=2, ~2999=1...(6) HB3 ARG 74 - QD1 LEU 384 lone 7 73 - 10 - 7.0/2997=1, 4.5/3006=1, 4.0/3026=1, 4.5/2680=1 HB3 ARG 74 - QD1 LEU 84 lone 7 73 - 9 - 4.5/3006=1, 7.0/2997=1, 4.0/3026=1, 4.5/2680=1 HG3 PRO 112 - QD1 LEU 384 lone 6 100 - 6 - HG3 PRO 112 - QD1 LEU 84 lone 6 100 - 6 - HB ILE 100 - QD1 LEU 84 lone 3 99 - 3 - HB ILE 100 - QD1 LEU 384 lone 3 99 - 3 - HG2 GLN 91 - QD1 LEU 384 lone 2 90 - 2 - HG2 GLN 91 - QD1 LEU 84 lone 2 90 - 2 - HG2 ARG 123 - QD1 LEU 84 lone 2 100 - 1 - HG2 ARG 123 - QD1 LEU 384 lone 1 100 - 1 - HG2 ARG 103 - QD1 LEU 84 lone 1 97 - 1 - HG2 ARG 103 - QD1 LEU 384 lone 1 97 - 1 - HB3 GLU 41 - QD1 LEU 384 lone 1 68 - 2 - HB3 GLU 41 - QD1 LEU 84 lone 1 68 - 2 - HB3 ARG 124 - QD1 LEU 84 lone 1 76 - 1 - HB3 ARG 124 - QD1 LEU 384 lone 1 76 - 1 - HB2 LEU 122 - QD1 LEU 84 lone 0 68 - 1 - HB2 LEU 122 - QD1 LEU 384 lone 0 68 - 0 - Peak 2996 from c13no.peaks (3.62, 0.74, 25.37 ppm; 3.24 A): 2 out of 4 assignments used, quality = 0.48: HA ARG 70 + QD1 LEU 384 OK 28 98 - 29 - 3.6/3026=5, 2.5/2573=4, 3.8/2574=3, 2.9/990=3...(10) HA ARG 70 + QD1 LEU 84 OK 28 98 - 29 - 3.6/3026=5, 2.5/2573=4, 2.9/990=3, 3.8/2574=3...(9) HD3 PRO 109 - QD1 LEU 384 lone 4 68 - 6 - HD3 PRO 109 - QD1 LEU 84 lone 4 68 - 6 - Peak 2997 from c13no.peaks (0.28, 0.74, 25.37 ppm; 2.74 A): 4 out of 8 assignments used, quality = 0.77: QD1 LEU 73 + QD1 LEU 384 OK 43 100 - 43 - 2.1/3067=10, 1918=7, 2993/2.1=5, ~2938=4...(12) QD1 LEU 73 + QD1 LEU 84 OK 42 100 - 42 - 2.1/3067=10, 1918=7, 2993/2.1=5, ~2938=4...(12) QD2 LEU 62 + QD1 LEU 384 OK 17 99 - 17 - 2993/2.1=2, 2939/2.3=2, 2940/4.1=1 QD2 LEU 62 + QD1 LEU 84 OK 17 99 - 17 - 2993/2.1=2, 2939/2.3=2, 2940/4.0=1 HB3 ARG 44 - QD1 LEU 384 lone 8 89 - 9 - HB3 ARG 44 - QD1 LEU 84 lone 8 89 - 9 - ?HB3 LEU 73 - QD1 LEU 384 lone 0 39 - 0 - ?HB3 LEU 73 - QD1 LEU 84 lone 0 39 - 0 - Peak 2998 from c13no.peaks (0.89, 1.76, 41.15 ppm; 3.74 A): 5 out of 24 assignments used, quality = 0.94: QD2 LEU 86 + QB LEU 84 OK 60 100 - 60 - 7.7=11, 3.1/2999=10, 4.7/3011=8, 3049/2.3=7...(22) QD2 LEU 86 + QB LEU 384 OK 59 100 - 60 - 3.1/2999=10, 3049/2.3=9, 4.7/3011=8, 3.6/3008=7...(25) QG1 VAL 88 + QB LEU 384 OK 33 95 - 35 - 3.9/3015=7, 6.5/3011=4, 2.1/3001=3, 6.9/3001=2...(12) QG1 VAL 88 + QB LEU 84 OK 31 95 - 33 - 3.9/3015=7, 6.5/3011=4, 2.1/3001=3, 6.9/3001=2...(13) QG2 VAL 77 + QB LEU 384 OK 25 99 - 25 - 2.1/3000=4, 1730=3, 1738/3.2=2, ~3004=2...(10) QG2 VAL 77 - QB LEU 84 OK 24 99 - 24 - 2.1/3000=4, 1730=3, 1738/3.3=2, ~3004=2...(10) QG1 VAL 77 - QB LEU 384 OK 23 98 - 24 - 2.1/3000=4, 2.1/1730=2, 2764/3.2=2, ~3004=2...(10) QG1 VAL 77 - QB LEU 84 OK 22 98 - 23 - 2.1/3000=4, 2.1/1730=2, 2764/3.3=2, ~3004=2...(10) QD1 ILE 100 - QB LEU 384 lone 9 93 - 9 - 2724/2.3=3 QD1 ILE 100 - QB LEU 84 lone 9 93 - 9 - 2724/2.3=3 QG2 ILE 100 - QB LEU 384 lone 8 99 - 8 - ~2724=1 QG2 ILE 100 - QB LEU 84 lone 8 99 - 8 - ~2724=1 QD2 LEU 118 - QB LEU 384 lone 5 81 - 7 - QD2 LEU 118 - QB LEU 84 lone 5 81 - 7 - ?HB3 LEU 73 - QB LEU 84 lone 4 100 - 4 - ?HB3 LEU 73 - QB LEU 384 lone 4 100 - 4 - HB3 LEU 96 - QB LEU 384 lone 2 68 - 4 - HB3 LEU 96 - QB LEU 84 lone 2 68 - 3 - QQG VAL 104 - QB LEU 384 lone 2 78 - 3 - QQG VAL 104 - QB LEU 84 lone 2 78 - 3 - QD2 LEU 122 - QB LEU 84 lone 1 68 - 2 - QD2 LEU 122 - QB LEU 384 lone 1 68 - 2 - QD1 LEU 122 - QB LEU 384 lone 1 71 - 1 - QD1 LEU 122 - QB LEU 84 lone 1 71 - 1 - Peak 2999 from c13no.peaks (1.35, 1.76, 41.15 ppm; 3.32 A): 4 out of 10 assignments used, quality = 0.85: HB3 LEU 86 + QB LEU 384 OK 54 96 - 56 - 3.2/3009=7, 4.1/3011=7, 2.9/3008=6, 3063=4...(31) HB3 LEU 86 + QB LEU 84 OK 51 96 - 54 - 7.5=9, 3.2/3009=7, 4.1/3011=7, 2.9/3008=6...(20) HB3 LEU 89 + QB LEU 384 OK 19 89 - 21 - 7.3/3015=2, 3170=2, 3.1/322=1, 1088/4.0=1 HB3 LEU 89 + QB LEU 84 OK 18 89 - 20 - 7.3/3015=2, 3170=2, 3.1/322=1, 1088/4.0=1...(6) HB3 LEU 65 - QB LEU 384 lone 8 100 - 8 - 179/2.3=1 HB3 LEU 65 - QB LEU 84 lone 8 100 - 8 - 179/2.3=1 HB3 LEU 93 - QB LEU 384 lone 3 85 - 4 - HB3 LEU 93 - QB LEU 84 lone 3 85 - 4 - ?HB3 LEU 73 - QB LEU 384 lone 1 83 - 1 - ?HB3 LEU 73 - QB LEU 84 lone 1 83 - 1 - Peak 3000 from c13no.peaks (2.20, 1.76, 41.15 ppm; 4.10 A): 6 out of 14 assignments used, quality = 0.94: HB2 MET 83 + QB LEU 384 OK 57 76 - 75 - 3004/2.3=11, 4.1/3013=9, 1078/3.2=8, 3.0/3005=8...(33) HB2 MET 83 + QB LEU 84 OK 57 76 - 75 - 6.0=31, 4.1/3013=13, 3004/2.3=10, 4.0/3014=8...(21) HB VAL 77 + QB LEU 384 OK 33 99 - 34 - 1069/5.8=4, 3004/2.3=4, 2759/3.2=3, 1638/6.8=3...(14) HB VAL 77 + QB LEU 84 OK 31 99 - 32 - 1069/5.9=4, 3004/2.3=4, 2759/3.3=3, 1083/4.0=3...(14) HG3 GLU 81 + QB LEU 384 OK 16 76 - 21 - 3028/2.3=5, 1083/4.0=3, 1078/3.2=3, 7.7/3014=3...(6) HG3 GLU 81 + QB LEU 84 OK 15 76 - 20 - 3028/2.3=4, 7.7/3014=3, 1083/4.0=3, 1078/3.3=3...(6) HG3 GLU 41 - QB LEU 384 lone 8 100 - 8 - 3004/2.3=1 HG3 GLU 41 - QB LEU 84 lone 8 100 - 8 - 3004/2.3=1 HG3 PRO 58 - QB LEU 384 lone 7 100 - 7 - 1083/4.0=2 HG3 PRO 58 - QB LEU 84 lone 7 100 - 7 - 1083/4.0=2 HG2 PRO 98 - QB LEU 384 lone 6 97 - 6 - HG2 PRO 98 - QB LEU 84 lone 5 97 - 5 - HG3 GLU 113 - QB LEU 84 lone 3 65 - 5 - HG3 GLU 113 - QB LEU 384 lone 3 65 - 5 - Peak 3001 from c13no.peaks (2.35, 1.76, 41.15 ppm; 4.16 A): 4 out of 12 assignments used, quality = 0.90: HB2 LEU 87 + QB LEU 384 OK 59 81 - 73 - 4.0/3011=12, 4.4/3015=9, 1084/4.0=8, 3.1/3114=6...(35) HB2 LEU 87 + QB LEU 84 OK 57 81 - 70 - 4.0/3011=11, 4.4/3015=8, 1084/4.0=7, 3.1/3114=6...(31) HB VAL 88 + QB LEU 384 OK 24 71 - 34 - 4.0/3015=9, 1084/4.0=5, 7.3/3011=5, 2.1/2998=4...(11) HB VAL 88 + QB LEU 84 OK 23 71 - 32 - 4.0/3015=9, 1084/4.0=5, 7.3/3011=4, 2.1/2998=4...(10) HG2 GLU 67 - QB LEU 384 poor 7 68 - 11 - 3003/2.3=6, 2473/4.0=1 HG2 GLU 67 - QB LEU 84 poor 7 68 - 10 - 3003/2.3=6, 2473/4.0=1 HG3 GLU 60 - QB LEU 384 lone 6 99 - 6 - 3003/2.3=3 HG3 GLU 60 - QB LEU 84 lone 6 99 - 6 - 3003/2.3=3 QG GLU 99 - QB LEU 384 lone 6 97 - 6 - 3003/2.3=3 QG GLU 99 - QB LEU 84 lone 6 97 - 6 - 3003/2.3=2 HG2 GLN 101 - QB LEU 84 lone 3 68 - 4 - 3003/2.3=2 HG2 GLN 101 - QB LEU 384 lone 3 68 - 4 - 3003/2.3=2 Peak 3002 from c13no.peaks (2.59, 0.74, 25.37 ppm; 3.84 A): 6 out of 10 assignments used, quality = 0.93: HG2 MET 83 + QD1 LEU 384 OK 61 100 - 61 - 3.3/1636=9, 3.0/3004=8, 5.0/3025=7, 3005/2.3=6...(24) HG2 MET 83 + QD1 LEU 84 OK 58 100 - 58 - 7.5=13, 3.0/3004=8, 3.3/1636=8, 5.0/3025=7...(16) HB2 CYS 69 + QD1 LEU 384 OK 27 97 - 28 - 6.1/2996=5, 2563=4, 1.8/2560=3, 4.3/990=3...(10) HB2 CYS 69 + QD1 LEU 84 OK 27 97 - 28 - 6.1/2996=5, 2563=4, 1.8/2560=3, 4.3/990=3...(10) HD3 ARG 44 + QD1 LEU 384 OK 12 87 - 14 - 2.9/3027=3, 3.9/2997=2, 1820/7.1=1 HD3 ARG 44 + QD1 LEU 84 OK 12 87 - 13 - 2.9/3027=3, 3.9/2997=2, 1820/7.1=1 HB2 PRO 97 - QD1 LEU 384 lone 7 99 - 7 - 3417/6.9=1, 3005/2.3=1 HB2 PRO 97 - QD1 LEU 84 lone 7 99 - 7 - 3417/6.8=1, 3005/2.3=1 HB3 PHE 50 - QD1 LEU 384 lone 3 73 - 4 - HB3 PHE 50 - QD1 LEU 84 lone 3 73 - 4 - Peak 3003 from c13no.peaks (2.36, 0.74, 25.37 ppm; 3.81 A): 0 out of 10 assignments used, low quality = 0.00: HG2 GLU 67 - QD1 LEU 384 lone 7 89 - 8 - 8.1/3027=1, 2473/5.0=1 HG2 GLU 67 - QD1 LEU 84 lone 7 89 - 8 - 8.1/3027=1, 2473/5.1=1 HG2 GLU 76 - QD1 LEU 384 lone 6 57 - 10 - 6.9/3007=3, 5.0/1008=3, 7.0/2697=1 HG2 GLU 76 - QD1 LEU 84 lone 6 57 - 10 - 6.9/3007=3, 5.0/1008=2, 7.0/2697=1 HG3 GLU 60 - QD1 LEU 384 lone 3 100 - 3 - HG3 GLU 60 - QD1 LEU 84 lone 3 100 - 3 - QG GLU 99 - QD1 LEU 384 lone 3 85 - 3 - QG GLU 99 - QD1 LEU 84 lone 3 85 - 3 - HG2 GLN 101 - QD1 LEU 84 lone 2 89 - 2 - HG2 GLN 101 - QD1 LEU 384 lone 2 89 - 2 - Peak 3004 from c13no.peaks (2.20, 0.74, 25.37 ppm; 3.40 A): 6 out of 14 assignments used, quality = 0.83: HB2 MET 83 + QD1 LEU 384 OK 46 85 - 54 - 4.1/3025=7, 3.0/3002=6, 3000/2.3=5, 4.2/1636=5...(25) HB2 MET 83 + QD1 LEU 84 OK 42 85 - 50 - 7.1=11, 4.1/3025=8, 3.0/3002=6, 3000/2.3=5...(16) HB VAL 77 + QD1 LEU 384 OK 16 97 - 17 - 3000/2.3=3, 1069/6.9=1, 2759/4.7=1, 1083/5.0=1...(10) HB VAL 77 + QD1 LEU 84 OK 16 97 - 16 - 3000/2.3=3, 1069/6.8=1, 2759/4.5=1, 1083/5.1=1...(9) HG3 GLU 81 + QD1 LEU 384 OK 14 85 - 16 - 3028=4, 1.8/3029=2, 5.1/1046=2, 3000/2.3=1...(6) HG3 GLU 81 + QD1 LEU 84 OK 13 85 - 16 - 3028=4, 1.8/3029=2, 5.1/1046=2, 3000/2.3=1...(6) HG3 GLU 41 - QD1 LEU 384 lone 5 99 - 5 - HG3 GLU 41 - QD1 LEU 84 lone 4 99 - 4 - HG2 PRO 98 - QD1 LEU 384 lone 4 93 - 4 - HG3 GLU 113 - QD1 LEU 384 lone 4 76 - 5 - HG3 PRO 58 - QD1 LEU 384 lone 4 99 - 4 - HG2 PRO 98 - QD1 LEU 84 lone 4 93 - 4 - HG3 GLU 113 - QD1 LEU 84 lone 4 76 - 5 - HG3 PRO 58 - QD1 LEU 84 lone 3 99 - 3 - Peak 3005 from c13no.peaks (2.58, 1.76, 41.15 ppm; 5.17 A): 2 out of 6 assignments used, quality = 0.95: HG2 MET 83 + QB LEU 384 OK 78 87 - 90 - 3002/2.3=12, 5.0/3013=11, 4.9/3014=10, 3.0/3000=9...(38) HG2 MET 83 + QB LEU 84 OK 78 87 - 90 - 6.6=48, 5.0/3013=16, 3002/2.3=11, 4.9/3014=11...(27) HB2 CYS 69 - QB LEU 384 OK 16 73 - 22 - 3002/2.3=5, ~2560=4, ~2556=3, 6.1/1195=2 HB2 CYS 69 - QB LEU 84 OK 15 73 - 21 - 3002/2.3=5, ~2560=4, ~2556=3, 6.1/1195=2 HB2 PRO 97 - QB LEU 384 OK 13 100 - 13 - 3417/5.8=3, 3002/2.3=1 HB2 PRO 97 - QB LEU 84 OK 12 100 - 12 - 3417/5.9=3, 3002/2.3=1 Peak 3006 from c13no.peaks (4.00, 0.74, 25.37 ppm; 3.59 A): 4 out of 18 assignments used, quality = 0.73: HD2 PRO 75 + QD1 LEU 384 OK 36 100 - 36 - 3.6/3007=7, 1.8/2680=6, 2683=6, 2.9/2697=5...(11) HD2 PRO 75 + QD1 LEU 84 OK 35 100 - 36 - 3.6/3007=7, 1.8/2680=6, 2683=5, 2.9/2697=5...(11) HA GLN 71 + QD1 LEU 384 OK 19 68 - 28 - 3.0/3026=7, 5.4/2996=6, 5.0/2573=3, 8.6/2997=2...(8) HA GLN 71 + QD1 LEU 84 OK 19 68 - 28 - 3.0/3026=7, 5.4/2996=6, 5.0/2573=2, 8.6/2997=2...(8) HA PRO 112 - QD1 LEU 384 poor 8 71 - 11 - 3744=2, 2.3/3793=1, 2.3/3795=1, 3.8/3776=1 HA PRO 112 - QD1 LEU 84 poor 8 71 - 11 - 3744=2, 2.3/3793=1, 2.3/3795=1, 3.8/3776=1 HA PHE 92 - QD1 LEU 384 lone 7 96 - 7 - 3230=1 HA PHE 92 - QD1 LEU 84 lone 7 96 - 7 - 3230=1 HA ILE 100 - QD1 LEU 384 lone 7 99 - 7 - 4.2/2724=2 HA ILE 100 - QD1 LEU 84 lone 7 99 - 7 - 4.2/2724=2 HB3 SER 79 - QD1 LEU 384 lone 5 99 - 6 - 6.5/2861=1 HB3 SER 79 - QD1 LEU 84 lone 5 99 - 5 - 6.5/2861=1 HA ARG 46 - QD1 LEU 384 lone 4 73 - 6 - HA ARG 46 - QD1 LEU 84 lone 4 73 - 6 - HB3 SER 111 - QD1 LEU 384 lone 3 97 - 3 - HB3 SER 111 - QD1 LEU 84 lone 3 97 - 3 - QA GLY 121 - QD1 LEU 84 lone 1 63 - 1 - QA GLY 121 - QD1 LEU 384 lone 1 63 - 1 - Peak 3007 from c13no.peaks (4.34, 0.74, 25.37 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.65: HA PRO 75 + QD1 LEU 384 OK 41 99 - 42 - 2695=7, 2.2/2697=6, 3.6/3006=6, 3.6/2680=5...(13) HA PRO 75 + QD1 LEU 84 OK 40 99 - 41 - 2695=7, 2.2/2697=6, 3.6/3006=5, 3.6/2680=5...(13) HA ALA 61 - QD1 LEU 384 lone 6 71 - 9 - 2.1/1598=2, 6.3/2997=2, 5.3/816=1 HA ALA 61 - QD1 LEU 84 lone 6 71 - 9 - 2.1/1598=2, 6.3/2997=2 HA ARG 108 - QD1 LEU 384 lone 4 68 - 6 - 3.8/2996=2 HA ARG 108 - QD1 LEU 84 lone 4 68 - 6 - 3.8/2996=2 HA GLN 107 - QD1 LEU 84 lone 4 93 - 4 - HA GLN 107 - QD1 LEU 384 lone 4 93 - 4 - HA ARG 123 - QD1 LEU 384 lone 3 92 - 3 - HA ARG 123 - QD1 LEU 84 lone 3 92 - 3 - HA ARG 124 - QD1 LEU 384 lone 3 71 - 4 - HA ARG 124 - QD1 LEU 84 lone 3 71 - 4 - Peak 3008 from c13no.peaks (4.20, 1.76, 41.15 ppm; 4.19 A): 4 out of 16 assignments used, quality = 0.94: HA LEU 86 + QB LEU 84 OK 72 99 - 73 - 7.2=20, 3.6/3011=13, 3.0/3009=12, 2.9/2999=12...(23) HA LEU 86 + QB LEU 384 OK 71 99 - 72 - 3.6/3011=13, 2.9/2999=13, 3.0/3009=12, ~3023=6...(32) HA GLU 76 + QB LEU 384 OK 15 100 - 15 - ~1008=3, 5.9/3000=2, 3.6/1018=2, 5.8/2998=1 HA GLU 76 + QB LEU 84 OK 15 100 - 15 - ~1008=3, 5.9/3000=2, 3.6/1018=2, 5.8/2998=1 HA LEU 118 - QB LEU 84 lone 6 99 - 6 - 1856/4.0=1 HA LEU 118 - QB LEU 384 lone 6 99 - 6 - 1856/4.0=1 HA GLU 67 - QB LEU 384 lone 6 93 - 6 - HA GLU 67 - QB LEU 84 lone 6 93 - 6 - HA ARG 103 - QB LEU 384 lone 5 90 - 6 - HA ARG 103 - QB LEU 84 lone 5 90 - 6 - HA GLU 60 - QB LEU 384 lone 4 71 - 5 - HA GLU 60 - QB LEU 84 lone 4 71 - 5 - HA3 GLY 57 - QB LEU 384 lone 2 97 - 2 - HA3 GLY 57 - QB LEU 84 lone 2 97 - 2 - HA2 GLY 39 - QB LEU 384 lone 2 95 - 2 - HA2 GLY 39 - QB LEU 84 lone 2 95 - 2 - Peak 3009 from c13no.peaks (7.20, 1.76, 41.15 ppm; 3.87 A): 2 out of 6 assignments used, quality = 0.94: H LEU 86 + QB LEU 84 OK 76 99 - 76 - 6.2=25, 358/4.0=10, 3.2/2999=10, 3023/2.3=9...(24) H LEU 86 + QB LEU 384 OK 73 99 - 74 - 3.2/2999=10, 358/4.0=9, 3023/2.3=9, 4.5/3011=9...(34) HD1 TRP 72 - QB LEU 384 OK 17 85 - 20 - 8.3/2938=3, 225/8.0=2, 3023/2.3=2, 3016/2.5=2...(8) HD1 TRP 72 - QB LEU 84 OK 17 85 - 20 - 225/7.7=3, 8.3/2938=3, 3023/2.3=2, 3016/2.5=1...(8) HZ PHE 47 - QB LEU 384 OK 13 90 - 15 - 3023/2.3=2, 358/4.0=1, 3016/2.5=1, 321/3015=1 HZ PHE 47 - QB LEU 84 OK 13 90 - 14 - 3023/2.3=2, 358/4.0=1, 3016/2.5=1, 321/3015=1 Peak 3011 from c13no.peaks (7.58, 1.76, 41.15 ppm; 4.34 A): 2 out of 2 assignments used, quality = 0.93: H LEU 87 + QB LEU 384 OK 74 97 - 77 - 3017/2.5=16, 357/4.0=12, 4.1/2999=10, 4.5/3015=9...(31) H LEU 87 + QB LEU 84 OK 72 97 - 74 - 3017/2.5=15, 8.7=12, 357/4.0=12, 4.1/2999=10...(26) Peak 3012 from c13no.peaks (7.87, 1.76, 41.15 ppm; 3.74 A): 2 out of 12 assignments used, quality = 0.98: H GLU 85 + QB LEU 84 OK 93 100 - 93 - 4.0=84, 355/3.3=11, 3021/2.5=11, 3024/2.3=11...(16) H GLU 85 + QB LEU 384 OK 69 100 - 69 - 355/3.2=11, 3024/2.3=9, 3021/2.5=8, 1087=7...(28) H GLN 82 - QB LEU 84 OK 23 73 - 32 - 8.6=8, 4.6/3014=6, 354/3.3=4, 1061/6.0=2...(9) H GLN 82 - QB LEU 384 OK 23 73 - 31 - 4.6/3014=6, 354/3.2=4, 338/5.8=4, 1061/6.0=2...(11) H ALA 43 - QB LEU 384 poor 10 92 - 10 - H ALA 43 - QB LEU 84 lone 9 92 - 10 - HE21 GLN 71 - QB LEU 384 lone 9 97 - 9 - 3024/2.3=2 H ALA 42 - QB LEU 384 lone 8 100 - 8 - 701/2.5=1, 3024/2.3=1 HE21 GLN 71 - QB LEU 84 lone 8 97 - 8 - 3024/2.3=2 H ALA 42 - QB LEU 84 lone 8 100 - 8 - 701/2.5=1, 3024/2.3=1 H VAL 119 - QB LEU 384 lone 2 57 - 3 - H VAL 119 - QB LEU 84 lone 2 57 - 3 - Peak 3013 from c13no.peaks (8.05, 1.76, 41.15 ppm; 3.23 A): 2 out of 10 assignments used, quality = 0.99: H LEU 84 + QB LEU 84 OK 98 100 - 99 - 3.3=97, 3025/2.3=12, 3022/2.5=11, 355/4.0=7...(18) H LEU 84 + QB LEU 384 OK 67 100 - 68 - 3025/2.3=11, 3022/2.5=9, 1079=8, 3019/2.5=7...(35) H ARG 78 - QB LEU 384 OK 15 68 - 22 - 1025=2, 3025/2.3=2, 4.5/3000=2, 3019/2.5=1...(10) H ARG 78 - QB LEU 84 OK 14 68 - 21 - 1025=2, 3025/2.3=2, 4.5/3000=2, 3019/2.5=1...(9) H CYS 49 - QB LEU 384 lone 5 71 - 7 - 759/2.5=2 H CYS 49 - QB LEU 84 lone 4 71 - 6 - 759/2.5=2 H GLY 106 - QB LEU 384 lone 4 93 - 4 - H GLY 106 - QB LEU 84 lone 4 93 - 4 - H ALA 102 - QB LEU 384 lone 1 60 - 2 - H ALA 102 - QB LEU 84 lone 1 60 - 2 - Peak 3014 from c13no.peaks (8.26, 1.76, 41.15 ppm; 4.68 A): 4 out of 4 assignments used, quality = 0.95: H MET 83 + QB LEU 84 OK 72 90 - 80 - 5.9=51, 353/3.3=16, 356/4.0=10, 4.9/3005=7...(14) H MET 83 + QB LEU 384 OK 70 90 - 78 - 353/3.2=17, 356/4.0=11, 4.6/3013=10, 2979/5.1=9...(23) H GLU 125 + QB LEU 384 OK 22 99 - 22 - 353/3.2=4, 356/4.0=3, 2979/5.1=3, 2986/6.0=2...(9) H GLU 125 + QB LEU 84 OK 21 99 - 21 - 353/3.3=4, 356/4.0=3, 2979/5.4=2, 2986/6.0=2...(9) Peak 3015 from c13no.peaks (8.97, 1.76, 41.15 ppm; 5.25 A): 2 out of 2 assignments used, quality = 0.93: H VAL 88 + QB LEU 384 OK 75 93 - 81 - 3020/2.5=20, 4.5/3011=16, 3045/5.6=12, 362/6.7=10...(27) H VAL 88 + QB LEU 84 OK 72 93 - 77 - 3020/2.5=19, 4.5/3011=16, 3045/5.4=13, 362/6.2=10...(23) Peak 3016 from c13no.peaks (7.20, 3.76, 59.70 ppm; 5.03 A): 2 out of 6 assignments used, quality = 0.97: H LEU 86 + HA LEU 84 OK 82 93 - 88 - 6.9=38, 358/3.6=18, 3009/2.5=16, 4.5/3017=14...(29) H LEU 86 + HA LEU 384 OK 81 93 - 87 - 358/3.6=15, 3009/2.5=15, 4.5/3017=15, 361/3.0=12...(33) HD1 TRP 72 - HA LEU 384 OK 17 65 - 26 - 8.3/2941=5, 3009/2.5=4, 225/8.4=3, 8.3/2940=3...(9) HD1 TRP 72 - HA LEU 84 OK 16 65 - 24 - 8.3/2941=5, 3009/2.5=4, 8.3/2940=3, 3023/4.0=3...(9) HZ PHE 47 - HA LEU 384 OK 13 73 - 18 - 3009/2.5=3, 358/3.6=2, 3023/4.1=2, 321/3020=2 HZ PHE 47 - HA LEU 84 OK 13 73 - 18 - 3009/2.5=3, 358/3.6=2, 3023/4.0=2, 321/3020=2...(7) Peak 3017 from c13no.peaks (7.59, 3.76, 59.70 ppm; 4.35 A): 2 out of 6 assignments used, quality = 0.79: H LEU 87 + HA LEU 384 OK 56 85 - 66 - 3011/2.5=17, 357/3.6=13, 4.5/3020=10, 4.6/3123=7...(22) H LEU 87 + HA LEU 84 OK 52 85 - 61 - 3011/2.5=16, 357/3.6=12, 4.5/3020=9, 4.5/3016=7...(20) H ALA 95 - HA LEU 384 lone 2 68 - 3 - H ALA 95 - HA LEU 84 lone 2 68 - 3 - H GLY 57 - HA LEU 384 lone 1 63 - 1 - H GLY 57 - HA LEU 84 lone 1 63 - 1 - Peak 3018 from c13no.peaks (7.87, 3.76, 59.70 ppm; 4.62 A): 2 out of 12 assignments used, quality = 1.00: H GLU 85 + HA LEU 84 OK 100 100 - 100 - 3.6=100 H GLU 85 + HA LEU 384 OK 78 100 - 78 - 355/3.0=16, 3012/2.5=11, 3021/3.7=9, 386=9...(28) H GLN 82 - HA LEU 384 OK 26 73 - 36 - 354/3.0=5, 338/6.5=5, 3012/2.5=4, 7.7/3019=3...(15) H GLN 82 - HA LEU 84 OK 21 73 - 29 - 338/6.3=6, 354/3.0=5, 3012/2.5=4, 1061/6.1=3...(9) H ALA 43 - HA LEU 384 OK 12 92 - 13 - 3012/2.5=2, 354/3.0=1, 3021/3.7=1, 696/6.8=1 H ALA 43 - HA LEU 84 OK 11 92 - 12 - 3012/2.5=1, 354/3.0=1 H ALA 42 - HA LEU 384 OK 10 100 - 10 - 3021/3.7=2, 3012/2.5=1, 3024/4.1=1, 354/3.0=1 HE21 GLN 71 - HA LEU 384 poor 10 97 - 10 - 3024/4.1=2, 3012/2.5=1, 354/3.0=1, 3021/3.7=1 H ALA 42 - HA LEU 84 lone 10 100 - 9 - 3021/3.7=1, 3012/2.5=1, 354/3.0=1, 3024/4.0=1 HE21 GLN 71 - HA LEU 84 lone 9 97 - 9 - 3024/4.0=2, 3012/2.5=1, 354/3.0=1 H VAL 119 - HA LEU 384 lone 2 57 - 4 - H VAL 119 - HA LEU 84 lone 2 57 - 4 - Peak 3019 from c13no.peaks (8.05, 3.76, 59.70 ppm; 3.91 A): 2 out of 10 assignments used, quality = 1.00: H LEU 84 + HA LEU 84 OK 100 100 - 100 - 3.0=100 H LEU 84 + HA LEU 384 OK 73 100 - 74 - 3013/2.5=12, 355/3.6=11, 387=10, 3022/3.7=10...(27) H ARG 78 - HA LEU 384 OK 13 68 - 19 - 3013/2.5=3, 355/3.6=2, 1022/6.8=2, 3025/4.1=2...(9) H ARG 78 - HA LEU 84 OK 13 68 - 19 - 3013/2.5=3, 355/3.6=2, 1022/6.9=2, 3025/4.0=2...(9) H CYS 49 - HA LEU 384 poor 8 71 - 10 - 759=3 H CYS 49 - HA LEU 84 poor 7 71 - 10 - 759=3 H GLY 106 - HA LEU 384 lone 5 93 - 5 - H GLY 106 - HA LEU 84 lone 5 93 - 5 - H ALA 102 - HA LEU 384 lone 1 60 - 2 - H ALA 102 - HA LEU 84 lone 1 60 - 2 - Peak 3020 from c13no.peaks (8.97, 3.76, 59.70 ppm; 5.03 A): 2 out of 2 assignments used, quality = 0.88: H VAL 88 + HA LEU 384 OK 67 93 - 72 - 3015/2.5=17, 4.5/3017=15, 3045/5.4=12, 362/6.8=9...(21) H VAL 88 + HA LEU 84 OK 65 93 - 69 - 3015/2.5=17, 4.5/3017=14, 3045/5.4=12, 5.0/3123=8...(21) Peak 3021 from c13no.peaks (7.88, 1.82, 28.93 ppm; 4.14 A): 2 out of 10 assignments used, quality = 0.87: H GLU 85 + HG LEU 84 OK 73 97 - 75 - 5.2=49, 3024/2.1=14, 3.6/812=14, 3012/2.5=13...(9) H GLU 85 + HG LEU 384 OK 53 97 - 55 - 3024/2.1=12, 3012/2.5=9, 4.6/3022=9, 3.6/812=8...(13) H ALA 42 - HG LEU 384 lone 8 99 - 8 - 701=2, 3024/2.1=1, 3012/2.5=1 H ALA 42 - HG LEU 84 lone 8 99 - 8 - 701=2, 3024/2.1=1, 3012/2.5=1 H ALA 43 - HG LEU 384 lone 6 73 - 8 - 3012/2.5=1, 3024/2.1=1 HE21 GLN 71 - HG LEU 384 lone 6 85 - 7 - 3024/2.1=2, 3012/2.5=1 H ALA 43 - HG LEU 84 lone 5 73 - 7 - 3012/2.5=1, 3024/2.1=1 HE21 GLN 71 - HG LEU 84 lone 5 85 - 6 - 3024/2.1=2, 3012/2.5=1 H VAL 119 - HG LEU 384 lone 2 81 - 2 - H VAL 119 - HG LEU 84 lone 2 81 - 2 - Peak 3022 from c13no.peaks (8.05, 1.82, 28.93 ppm; 3.56 A): 2 out of 10 assignments used, quality = 0.85: H LEU 84 + HG LEU 84 OK 66 100 - 66 - 5.3=31, 3013/2.5=16, 3025/2.1=15, 3.0/812=12...(11) H LEU 84 + HG LEU 384 OK 57 100 - 57 - 3025/2.1=13, 3013/2.5=11, 3.0/812=7, 3019/3.7=7...(20) H ARG 78 - HG LEU 384 poor 8 68 - 11 - 3013/2.5=2, 3025/2.1=2, 3019/3.7=1 H ARG 78 - HG LEU 84 poor 7 68 - 11 - 3013/2.5=2, 3025/2.1=2, 3019/3.7=1 H CYS 49 - HG LEU 384 lone 5 71 - 7 - 759/3.7=2, 762=1, 3025/2.1=1 H CYS 49 - HG LEU 84 lone 5 71 - 7 - 759/3.7=2, 762=1, 3025/2.1=1 H GLY 106 - HG LEU 384 lone 3 93 - 3 - H GLY 106 - HG LEU 84 lone 3 93 - 3 - H ALA 102 - HG LEU 384 lone 1 60 - 2 - H ALA 102 - HG LEU 84 lone 1 60 - 2 - Peak 3023 from c13no.peaks (7.20, 0.74, 25.37 ppm; 4.57 A): 2 out of 6 assignments used, quality = 0.93: H LEU 86 + QD1 LEU 84 OK 73 93 - 78 - 7.6=22, 3009/2.3=15, 358/5.1=11, 3016/4.0=9...(31) H LEU 86 + QD1 LEU 384 OK 73 93 - 78 - 3009/2.3=14, 358/5.0=10, 4.5/3024=9, 3016/4.1=8...(36) HD1 TRP 72 - QD1 LEU 384 OK 17 65 - 26 - 8.3/3067=4, 3009/2.3=3, 8.3/2997=3, 225/8.4=3...(11) HD1 TRP 72 - QD1 LEU 84 OK 16 65 - 25 - 8.3/3067=4, 3009/2.3=3, 8.3/2997=3, 225/8.9=2...(9) HZ PHE 47 - QD1 LEU 384 OK 13 73 - 18 - 3009/2.3=3, 3016/4.1=1, 358/5.0=1, 292=1 HZ PHE 47 - QD1 LEU 84 OK 13 73 - 17 - 3009/2.3=3, 3016/4.0=1, 358/5.1=1, 292=1 Peak 3024 from c13no.peaks (7.88, 0.74, 25.37 ppm; 4.08 A): 4 out of 10 assignments used, quality = 0.94: H GLU 85 + QD1 LEU 84 OK 78 97 - 80 - 5.1=51, 3021/2.1=15, 3012/2.3=13, 3.6/816=12...(15) H GLU 85 + QD1 LEU 384 OK 67 97 - 69 - 3021/2.1=11, 3012/2.3=9, 3.6/816=9, 1091=9...(26) HE21 GLN 71 + QD1 LEU 384 OK 13 85 - 15 - 6.9/3026=3, 8.7/2996=3, 5.6/3006=2, 3021/2.1=1 HE21 GLN 71 + QD1 LEU 84 OK 12 85 - 15 - 6.9/3026=3, 8.7/2996=2, 5.6/3006=2, 3012/2.3=1 H ALA 42 - QD1 LEU 384 lone 8 99 - 8 - 3021/2.1=2, 3012/2.3=1 H ALA 42 - QD1 LEU 84 lone 7 99 - 7 - 3021/2.1=2, 3012/2.3=1 H ALA 43 - QD1 LEU 384 lone 7 73 - 9 - 3012/2.3=1, 3021/2.1=1 H ALA 43 - QD1 LEU 84 lone 6 73 - 9 - 3012/2.3=1, 3021/2.1=1 H VAL 119 - QD1 LEU 384 lone 3 81 - 4 - H VAL 119 - QD1 LEU 84 lone 3 81 - 3 - Peak 3025 from c13no.peaks (8.05, 0.74, 25.37 ppm; 3.34 A): 4 out of 10 assignments used, quality = 0.93: H LEU 84 + QD1 LEU 84 OK 75 100 - 75 - 4.5=40, 3013/2.3=15, 3022/2.1=13, 3.0/816=10...(16) H LEU 84 + QD1 LEU 384 OK 67 100 - 67 - 3022/2.1=11, 1080=11, 3013/2.3=10, 3.0/816=8...(29) H ARG 78 + QD1 LEU 384 OK 12 68 - 17 - 3013/2.3=2, 4.5/3004=1, 3022/2.1=1 H ARG 78 + QD1 LEU 84 OK 11 68 - 16 - 3013/2.3=2, 4.5/3004=1, 3022/2.1=1 H CYS 49 - QD1 LEU 384 lone 6 71 - 8 - 759/4.1=1, 3022/2.1=1 H CYS 49 - QD1 LEU 84 lone 5 71 - 7 - 759/4.0=1 H GLY 106 - QD1 LEU 384 lone 4 93 - 4 - H GLY 106 - QD1 LEU 84 lone 4 93 - 4 - H ALA 102 - QD1 LEU 84 lone 1 60 - 2 - H ALA 102 - QD1 LEU 384 lone 1 60 - 2 - Peak 3026 from c13no.peaks (8.32, 0.74, 25.37 ppm; 4.22 A): 4 out of 6 assignments used, quality = 0.81: H GLN 71 + QD1 LEU 384 OK 42 93 - 45 - 3.6/2996=15, 277=6, 4.0/2573=5, 5.0/2574=4...(12) H GLN 71 + QD1 LEU 84 OK 41 93 - 44 - 3.6/2996=15, 277=6, 4.0/2573=5, 5.0/2574=4...(12) H ARG 74 + QD1 LEU 384 OK 26 63 - 42 - 5.5/3067=9, 5.5/2997=7, 5.6/3007=6, 4.8/3006=5...(12) H ARG 74 + QD1 LEU 84 OK 26 63 - 41 - 5.5/3067=9, 5.5/2997=6, 5.6/3007=6, 4.8/3006=4...(12) H TYR 52 - QD1 LEU 384 lone 2 68 - 2 - H TYR 52 - QD1 LEU 84 lone 2 68 - 2 - Peak 3027 from c13no.peaks (8.66, 0.74, 25.37 ppm; 4.74 A): 0 out of 6 assignments used, low quality = 0.39: H ARG 66 - QD1 LEU 384 OK 18 87 - 20 - 946=2, 3.3/2427=2, 3.0/2431=2, 8.1/3003=2...(10) H ARG 66 - QD1 LEU 84 OK 17 87 - 20 - 946=2, 3.3/2427=2, 3.0/2431=2, 8.1/3003=2...(10) H LEU 65 - QD1 LEU 384 OK 10 60 - 17 - 3.0/167=2, 4.0/179=1, 4.0/173=1, 4.5/946=1...(6) H LEU 65 - QD1 LEU 84 poor 10 60 - 16 - 3.0/167=2, 4.0/179=1, 4.0/173=1, 4.5/946=1 HE ARG 44 - QD1 LEU 384 poor 9 71 - 13 - 2.9/3002=2, 4.7/2997=2, 653/7.1=1 HE ARG 44 - QD1 LEU 84 poor 9 71 - 13 - 2.9/3002=2, 4.7/2997=2, 653/7.1=1 Peak 3028 from c13no.peaks (0.75, 2.22, 37.34 ppm; 4.27 A): 4 out of 12 assignments used, quality = 0.51: QD1 LEU 84 + HG3 GLU 381 OK 22 96 - 23 - 3029/1.8=4, 3004=3, 1046/5.0=3, 5.1/2914=2...(8) QD1 LEU 84 + HG3 GLU 81 OK 21 96 - 23 - 3029/1.8=4, 3004=3, 1046/5.1=3, 5.1/2914=2...(8) ?HB3 LEU 73 + HG3 GLU 381 OK 11 96 - 11 - 3029/1.8=3, 1046/5.0=2, 2861/7.0=1 ?HB3 LEU 73 + HG3 GLU 81 OK 10 96 - 11 - 3029/1.8=3, 1046/5.1=2, 1074/7.7=1 QD1 LEU 65 - HG3 GLU 381 lone 8 100 - 8 - 3029/1.8=2, 1046/5.0=1 QD1 LEU 65 - HG3 GLU 81 lone 8 100 - 8 - 3029/1.8=2, 1046/5.1=1 QD1 LEU 87 - HG3 GLU 81 lone 7 96 - 8 - 3029/1.8=1, 1046/5.1=1 QD1 LEU 87 - HG3 GLU 381 lone 7 96 - 8 - 3029/1.8=1, 1046/5.0=1 QD2 LEU 45 - HG3 GLU 81 lone 7 78 - 9 - 1046/5.1=2, 3029/1.8=1, 2849/7.5=1, 2860/7.5=1 QD2 LEU 45 - HG3 GLU 381 lone 7 78 - 9 - 1046/5.0=2, 3029/1.8=1, 2861/7.0=1, 2849/8.4=1 QD2 LEU 89 - HG3 GLU 381 lone 5 93 - 5 - 3029/1.8=1 QD2 LEU 89 - HG3 GLU 81 lone 5 93 - 5 - 3029/1.8=1 Peak 3029 from c13no.peaks (0.75, 2.42, 37.34 ppm; 4.31 A): 7 out of 24 assignments used, quality = 0.71: QD1 LEU 84 + HG2 GLU 85 OK 22 58 - 38 - 7.7=17, 3024/5.0=8, 3023/5.1=6, 6.2/326=4...(7) QD1 LEU 84 + HG2 GLU 381 OK 20 96 - 21 - 3028/1.8=7, 1046/5.0=3, 5.1/1085=3, ~3000=2...(6) QD1 LEU 84 + HG2 GLU 81 OK 20 96 - 21 - 3028/1.8=7, 1046/5.1=3, 5.1/1085=3, ~3000=2...(6) QD1 LEU 84 + HG2 GLU 385 OK 16 58 - 28 - 3024/4.9=7, 3023/5.2=6, 5.1/1085=4, 816/6.8=3...(10) ?HB3 LEU 73 + HG2 GLU 381 OK 12 96 - 12 - 3028/1.8=4, 1046/5.0=2, 2861/7.0=1 ?HB3 LEU 73 + HG2 GLU 81 OK 11 96 - 12 - 3028/1.8=4, 1046/5.1=2, 1074/7.7=1 QD1 LEU 87 + HG2 GLU 385 OK 11 58 - 18 - 3123/6.8=3, 1091/4.9=3, 3096/8.6=3, 3097/8.0=2...(7) QD1 LEU 87 - HG2 GLU 85 poor 10 58 - 17 - 1091/5.0=3, 3096/8.8=3, 3123/7.3=3, 3097/8.0=2...(7) QD1 LEU 65 - HG2 GLU 81 lone 8 100 - 8 - 3028/1.8=3, 1046/5.1=1 QD1 LEU 65 - HG2 GLU 381 lone 8 100 - 8 - 3028/1.8=3, 1046/5.0=1 QD2 LEU 45 - HG2 GLU 81 lone 8 78 - 10 - 3028/1.8=2, 1046/5.1=2, 2849/7.5=1, 2860/7.5=1 QD2 LEU 45 - HG2 GLU 381 lone 7 78 - 10 - 3028/1.8=2, 1046/5.0=2, 2861/7.0=1, 2849/8.4=1 QD1 LEU 87 - HG2 GLU 81 lone 7 96 - 8 - 3028/1.8=2, 1046/5.1=1 QD1 LEU 87 - HG2 GLU 381 lone 7 96 - 8 - 3028/1.8=2, 1046/5.0=1 QD2 LEU 89 - HG2 GLU 81 lone 5 93 - 6 - 3028/1.8=2 QD2 LEU 89 - HG2 GLU 381 lone 5 93 - 6 - 3028/1.8=2 QD2 LEU 89 - HG2 GLU 385 lone 5 56 - 9 - 1091/4.9=2 QD2 LEU 89 - HG2 GLU 85 lone 5 56 - 9 - 1091/5.0=1 ?HB3 LEU 73 - HG2 GLU 385 lone 3 59 - 6 - 1091/4.9=1 ?HB3 LEU 73 - HG2 GLU 85 lone 3 59 - 5 - 1091/5.0=1 QD1 LEU 65 - HG2 GLU 385 lone 2 65 - 3 - QD1 LEU 65 - HG2 GLU 85 lone 2 65 - 3 - QD2 LEU 45 - HG2 GLU 385 lone 2 44 - 4 - QD2 LEU 45 - HG2 GLU 85 lone 1 44 - 3 - Peak 3030 from c13no.peaks (0.91, 2.26, 37.34 ppm; 4.03 A): 8 out of 18 assignments used, quality = 0.76: QD2 LEU 86 + HG3 GLU 85 OK 23 68 - 34 - 8.0=13, 2.1/3057=7, 6.3/1389=5, 3031/1.8=3...(7) QG1 VAL 88 + HG3 GLU 385 OK 17 98 - 17 - 3032/3.6=4, 3033/2.5=3, 3031/1.8=3, 1098/5.2=1 QG1 VAL 88 + HG3 GLU 85 OK 16 98 - 16 - 3032/3.7=4, 3033/2.5=3, 3031/1.8=2, 1098/5.1=1...(6) QD2 LEU 118 + HG3 GLU 385 OK 16 100 - 16 - 3033/2.5=3, 3031/1.8=2, 3032/3.6=2, ~3033=2 QD2 LEU 118 + HG3 GLU 85 OK 16 100 - 16 - 3033/2.5=3, 3031/1.8=2, 3032/3.7=2, ~3033=2 QD2 LEU 86 + HG3 GLU 385 OK 15 68 - 22 - 2.1/3057=5, 3077/5.2=3, 3031/1.8=2, 6.3/1389=2...(10) QD1 LEU 118 + HG3 GLU 385 OK 14 90 - 16 - 3033/2.5=3, 3032/3.6=2, 3031/1.8=2, ~3033=2 QD1 LEU 118 + HG3 GLU 85 OK 14 90 - 15 - 3033/2.5=3, 3032/3.7=2, 3031/1.8=2, ~3033=2 HB3 LEU 96 - HG3 GLU 385 lone 9 100 - 9 - 3031/1.8=2, 3032/3.6=1, 3033/2.5=1, 3.0/1389=1 HB3 LEU 96 - HG3 GLU 85 lone 9 100 - 9 - 3031/1.8=2, 3032/3.7=1, 3033/2.5=1, 3.0/1389=1 QG1 VAL 77 - HG3 GLU 385 lone 7 95 - 7 - 3031/1.8=1, 3033/2.5=1, 3032/3.6=1 QG1 VAL 77 - HG3 GLU 85 lone 7 95 - 7 - 3031/1.8=1, 3033/2.5=1, 3032/3.7=1 ?HB3 LEU 73 - HG3 GLU 85 lone 6 100 - 6 - 3032/3.7=1, 3033/2.5=1, 3031/1.8=1 ?HB3 LEU 73 - HG3 GLU 385 lone 6 100 - 6 - 3031/1.8=1, 3032/3.6=1, 3033/2.5=1 QD1 LEU 93 - HG3 GLU 385 lone 4 85 - 5 - 3273/1.8=1 QD1 LEU 93 - HG3 GLU 85 lone 4 85 - 5 - 3273/1.8=1 QG2 ILE 100 - HG3 GLU 385 lone 4 90 - 4 - QG2 ILE 100 - HG3 GLU 85 lone 3 90 - 4 - Peak 3031 from c13no.peaks (0.91, 2.39, 37.34 ppm; 4.35 A): 12 out of 36 assignments used, quality = 0.89: QD2 LEU 86 + HG2 GLU 85 OK 26 68 - 39 - 8.0=16, 6.3/326=6, ~3057=5, 3030/1.8=5...(9) QG1 VAL 88 + HG2 GLU 385 OK 20 98 - 20 - 3032/3.6=5, 3033/2.5=4, 3030/1.8=4, 1098/5.2=2...(6) QD2 LEU 118 + HG2 GLU 385 OK 19 100 - 19 - 3030/1.8=4, 3033/2.5=3, 3032/3.6=3, ~3033=2 QG1 VAL 88 + HG2 GLU 85 OK 19 98 - 19 - 3032/3.7=5, 3030/1.8=4, 3033/2.5=3, 1098/5.1=2...(6) QD2 LEU 118 + HG2 GLU 85 OK 18 100 - 18 - 3030/1.8=4, 3033/2.5=3, 3032/3.7=2, ~3033=2 QD2 LEU 86 + HG2 GLU 385 OK 17 68 - 26 - ~3057=4, 3077/5.2=4, 3030/1.8=3, 827/6.8=2...(11) QD1 LEU 118 + HG2 GLU 385 OK 16 90 - 18 - 3033/2.5=3, 3030/1.8=3, 3032/3.6=2, ~3030=2...(6) QD1 LEU 118 + HG2 GLU 85 OK 16 90 - 18 - 3033/2.5=3, 3030/1.8=3, 3032/3.7=2, ~3030=2...(6) HB3 LEU 96 + HG2 GLU 385 OK 12 100 - 12 - 3030/1.8=2, 3032/3.6=2, 3033/2.5=2, 3.0/1390=1 HB3 LEU 96 + HG2 GLU 85 OK 12 100 - 12 - 3030/1.8=2, 3032/3.7=2, 3033/2.5=2, 3.0/1390=1 QG1 VAL 77 + HG2 GLU 385 OK 11 95 - 11 - 3030/1.8=2, 3033/2.5=1, 3032/3.6=1, 4.0/1023=1 QG1 VAL 77 + HG2 GLU 85 OK 11 95 - 11 - 3030/1.8=2, 3033/2.5=1, 3032/3.7=1, 4.0/1023=1 ?HB3 LEU 73 - HG2 GLU 85 lone 7 100 - 7 - 3030/1.8=2, 3032/3.7=1, 3033/2.5=1 ?HB3 LEU 73 - HG2 GLU 385 lone 7 100 - 7 - 3030/1.8=2, 3032/3.6=1, 3033/2.5=1 QD1 LEU 93 - HG2 GLU 385 lone 6 85 - 7 - 3273=1 QD1 LEU 93 - HG2 GLU 85 lone 6 85 - 7 - 3273=1 QG2 ILE 100 - HG2 GLU 385 lone 5 90 - 6 - QG2 ILE 100 - HG2 GLU 85 lone 5 90 - 5 - QD2 LEU 118 - HG2 GLU 81 lone 3 65 - 5 - 3916/4.9=1 QD2 LEU 118 - HG2 GLU 381 lone 3 65 - 5 - 3916/5.4=1 QD1 LEU 118 - HG2 GLU 381 lone 3 53 - 5 - QD1 LEU 118 - HG2 GLU 81 lone 3 53 - 5 - 3921/4.9=1 QG1 VAL 77 - HG2 GLU 381 lone 2 57 - 4 - QG1 VAL 77 - HG2 GLU 81 lone 2 57 - 3 - QG1 VAL 88 - HG2 GLU 81 lone 1 61 - 2 - QG1 VAL 88 - HG2 GLU 381 lone 1 61 - 2 - QD2 LEU 86 - HG2 GLU 381 lone 1 37 - 3 - 7.3/1085=1 QD2 LEU 86 - HG2 GLU 81 lone 1 37 - 3 - QD1 LEU 93 - HG2 GLU 381 lone 1 49 - 2 - QD1 LEU 93 - HG2 GLU 81 lone 1 49 - 2 - HB3 LEU 96 - HG2 GLU 81 lone 1 65 - 1 - HB3 LEU 96 - HG2 GLU 381 lone 1 65 - 1 - QG2 ILE 100 - HG2 GLU 381 lone 1 53 - 2 - QG2 ILE 100 - HG2 GLU 81 lone 1 53 - 1 - ?HB3 LEU 73 - HG2 GLU 381 lone 1 65 - 1 - ?HB3 LEU 73 - HG2 GLU 81 lone 1 65 - 1 - Peak 3032 from c13no.peaks (0.92, 4.07, 59.70 ppm; 3.76 A): 7 out of 16 assignments used, quality = 0.77: QG1 VAL 88 + HA GLU 385 OK 30 90 - 34 - 3.9/3045=10, 2.1/3151=6, ~1089=6, ~1084=3...(9) QG1 VAL 88 + HA GLU 85 OK 30 90 - 33 - 3.9/3045=10, 2.1/3151=5, ~1089=5, ~1084=3...(9) QD2 LEU 118 + HA GLU 385 OK 15 99 - 16 - 3033/2.5=3, 3030/3.6=2, ~3033=2, 3031/3.6=1...(6) QD2 LEU 118 + HA GLU 85 OK 15 99 - 15 - 3033/2.5=2, 3030/3.7=2, ~3033=2, 3.1/324=1...(6) QD1 LEU 118 + HA GLU 385 OK 15 98 - 15 - 3033/2.5=2, ~3033=2, 3030/3.6=2, 3.1/324=1...(6) QD1 LEU 118 + HA GLU 85 OK 14 98 - 15 - 3033/2.5=2, ~3033=2, 3030/3.7=2, 3.1/324=1...(6) HB3 LEU 96 + HA GLU 385 OK 10 100 - 10 - 3033/2.5=1, 3030/3.6=1, 903=1 HB3 LEU 96 - HA GLU 85 lone 10 100 - 10 - 3033/2.5=1, 903=1, 3030/3.7=1 QG1 VAL 77 - HA GLU 385 lone 7 83 - 9 - ~1083=2, 3033/2.5=1 QG1 VAL 77 - HA GLU 85 lone 7 83 - 9 - ~1083=2 ?HB3 LEU 73 - HA GLU 85 lone 6 100 - 6 - 3033/2.5=1, 3030/3.7=1 QD1 LEU 93 - HA GLU 385 lone 5 96 - 6 - QD1 LEU 93 - HA GLU 85 lone 5 96 - 6 - ?HB3 LEU 73 - HA GLU 385 lone 5 100 - 5 - 3030/3.6=1, 3033/2.5=1 QG2 ILE 100 - HA GLU 85 lone 4 76 - 6 - QG2 ILE 100 - HA GLU 385 lone 4 76 - 6 - Peak 3033 from c13no.peaks (0.92, 2.12, 30.55 ppm; 4.59 A): 10 out of 16 assignments used, quality = 0.93: QG1 VAL 88 + QB GLU 385 OK 33 90 - 37 - ~1089=8, 3032/2.5=7, ~1084=5, ~3151=4...(9) QD2 LEU 118 + QB GLU 385 OK 30 99 - 30 - 3032/2.5=4, 3030/2.5=3, 3031/2.5=3, ~3032=2...(15) QG1 VAL 88 + QB GLU 85 OK 29 90 - 33 - ~1089=7, 3032/2.5=7, ~3151=4, ~1084=4...(8) QD1 LEU 118 + QB GLU 385 OK 29 98 - 30 - 3032/2.5=3, 3030/2.5=3, ~3032=2, 3031/2.5=2...(15) QD2 LEU 118 + QB GLU 85 OK 29 99 - 29 - 3032/2.5=3, 3030/2.5=3, 3031/2.5=3, ~3032=2...(15) QD1 LEU 118 + QB GLU 85 OK 28 98 - 29 - 3032/2.5=3, 3030/2.5=3, ~3032=2, 3031/2.5=2...(14) HB3 LEU 96 + QB GLU 385 OK 14 100 - 14 - 3032/2.5=2, 3030/2.5=2, 3031/2.5=2, 3.0/331=1 HB3 LEU 96 + QB GLU 85 OK 14 100 - 14 - 3032/2.5=2, 3030/2.5=2, 3031/2.5=2, 3.0/331=1 QG1 VAL 77 + QB GLU 385 OK 12 83 - 14 - ~1083=3, 3032/2.5=2, 3031/2.5=1, 3030/2.5=1...(6) QG1 VAL 77 + QB GLU 85 OK 11 83 - 14 - ~1083=2, 3032/2.5=2, 3031/2.5=1, 3030/2.5=1...(6) ?HB3 LEU 73 - QB GLU 85 lone 9 100 - 9 - 3032/2.5=2, 3030/2.5=2, 1075/8.5=1, 3031/2.5=1 QD1 LEU 93 - QB GLU 385 lone 8 96 - 8 - 3287/2.5=1, 3273/2.5=1 QD1 LEU 93 - QB GLU 85 lone 8 96 - 8 - 3287/2.5=1, 3273/2.5=1 ?HB3 LEU 73 - QB GLU 385 lone 8 100 - 8 - 3030/2.5=1, 3032/2.5=1, 3031/2.5=1 QG2 ILE 100 - QB GLU 385 lone 6 76 - 7 - QG2 ILE 100 - QB GLU 85 lone 5 76 - 7 - Peak 3034 from c13no.peaks (4.46, 2.39, 37.34 ppm; 4.82 A): 4 out of 20 assignments used, quality = 0.54: HA PRO 109 + HG2 GLU 85 OK 25 100 - 25 - 3035/1.8=11, 6.4/3039=5, 3.6/1252=3, 473/2.5=2 HA PRO 109 + HG2 GLU 385 OK 25 100 - 25 - 3035/1.8=10, 6.4/3039=5, 3.6/1252=4, 473/2.5=2 HA GLU 41 + HG2 GLU 385 OK 11 100 - 11 - 3035/1.8=5 HA GLU 41 + HG2 GLU 85 OK 10 100 - 10 - 3035/1.8=5 HA SER 79 - HG2 GLU 381 poor 8 52 - 16 - 344/5.0=5, 342/5.4=4, 7.0/2912=3, 8.3/294=2 HA SER 79 - HG2 GLU 81 poor 7 52 - 13 - 344/5.1=5, 342/4.9=4, 8.3/294=2, 8.8/298=2 HB2 SER 79 - HG2 GLU 381 poor 6 52 - 12 - 344/5.0=4, 342/5.4=3, 8.0/2912=2, 7.9/294=2 HB2 SER 79 - HG2 GLU 81 poor 6 52 - 12 - 344/5.1=4, 7.9/294=3, 342/4.9=3, 331/8.1=2 HA SER 79 - HG2 GLU 385 lone 5 89 - 6 - 3035/1.8=2 HA SER 79 - HG2 GLU 85 lone 5 89 - 6 - 3035/1.8=2 HB2 SER 79 - HG2 GLU 385 lone 5 89 - 5 - 3035/1.8=2, ~3035=1 HB2 SER 79 - HG2 GLU 85 lone 5 89 - 5 - 3035/1.8=2, ~3035=1 HA PRO 109 - HG2 GLU 81 lone 3 65 - 5 - 342/4.9=1 HA PRO 109 - HG2 GLU 381 lone 3 65 - 5 - 342/5.4=1 HA GLU 41 - HG2 GLU 381 lone 2 65 - 4 - 6.9/696=1 HA GLU 41 - HG2 GLU 81 lone 2 65 - 4 - 6.9/696=1 HA PRO 126 - HG2 GLU 385 lone 1 71 - 2 - HA PRO 126 - HG2 GLU 85 lone 1 71 - 2 - HA PRO 126 - HG2 GLU 381 lone 1 39 - 2 - HA PRO 126 - HG2 GLU 81 lone 1 39 - 2 - Peak 3035 from c13no.peaks (4.46, 2.26, 37.34 ppm; 4.91 A): 4 out of 10 assignments used, quality = 0.51: HA PRO 109 + HG3 GLU 85 OK 22 100 - 22 - 3034/1.8=8, 6.4/3036=7, 3.6/1253=3, 473/2.5=2 HA PRO 109 + HG3 GLU 385 OK 22 100 - 22 - 3034/1.8=8, 6.4/3036=7, 3.6/1253=3, 473/2.5=2 HA GLU 41 + HG3 GLU 385 OK 11 100 - 11 - 3034/1.8=3, 3.6/3037=1 HA GLU 41 + HG3 GLU 85 OK 10 100 - 10 - 3034/1.8=3, 3.6/3037=1 HA SER 79 - HG3 GLU 385 lone 4 89 - 4 - 3034/1.8=2 HA SER 79 - HG3 GLU 85 lone 4 89 - 4 - 3034/1.8=2 HB2 SER 79 - HG3 GLU 385 lone 3 89 - 4 - 3034/1.8=1 HB2 SER 79 - HG3 GLU 85 lone 3 89 - 4 - 3034/1.8=1 HA PRO 126 - HG3 GLU 385 lone 1 71 - 1 - HA PRO 126 - HG3 GLU 85 lone 1 71 - 1 - Peak 3036 from c13no.peaks (7.45, 2.26, 37.34 ppm; 4.58 A): 4 out of 4 assignments used, quality = 0.67: H SER 111 + HG3 GLU 385 OK 35 100 - 35 - 3041/2.5=13, 3039/1.8=12, 555/3.6=4, 6.4/3035=4 H SER 111 + HG3 GLU 85 OK 35 100 - 35 - 3041/2.5=13, 3039/1.8=12, 555/3.7=4, 6.4/3035=4 H GLN 107 + HG3 GLU 385 OK 11 98 - 11 - 3041/2.5=5, 3039/1.8=4 H GLN 107 + HG3 GLU 85 OK 11 98 - 11 - 3041/2.5=5, 3039/1.8=4 Peak 3037 from c13no.peaks (7.85, 2.26, 37.34 ppm; 3.91 A): 8 out of 14 assignments used, quality = 0.88: H GLU 85 + HG3 GLU 85 OK 60 83 - 72 - 5.0=49, 3.0/1389=14, 1085/1.8=10, ~326=9...(12) H GLU 85 + HG3 GLU 385 OK 33 83 - 41 - 1085/1.8=6, 358/5.2=5, 384/3.6=5, 3.0/325=5...(16) H GLN 82 + HG3 GLU 85 OK 15 100 - 15 - 1057/1.8=6, 3042/2.5=3, 3044/3.7=2 H GLN 82 + HG3 GLU 385 OK 14 100 - 15 - 1057/1.8=5, 3042/2.5=3, 3044/3.6=2 H GLU 114 + HG3 GLU 385 OK 12 76 - 16 - 3042/2.5=2, 3.0/1389=2, 1276/1.8=2, 3.4/510=1...(8) H GLU 114 + HG3 GLU 85 OK 12 76 - 16 - 3042/2.5=2, 3.0/1389=2, 1276/1.8=2, 3.4/510=1...(7) H ALA 43 + HG3 GLU 385 OK 11 99 - 11 - 696/1.8=2, 3042/2.5=2, 6.9/3035=1, 3044/3.6=1 H ALA 43 + HG3 GLU 85 OK 11 99 - 11 - 696/1.8=2, 3042/2.5=1, 6.9/3035=1, 3044/3.7=1 H LEU 118 - HG3 GLU 385 lone 7 85 - 9 - 3042/2.5=2, 4.8/3030=2, 4.8/3030=1 HE21 GLN 71 - HG3 GLU 385 lone 7 97 - 7 - 270=2, 1.7/268=1 HE21 GLN 71 - HG3 GLU 85 lone 7 97 - 7 - 270=2, 1.7/268=1 H LEU 118 - HG3 GLU 85 lone 7 85 - 9 - 3042/2.5=2, 4.8/3030=1, 4.8/3030=1 H ALA 42 - HG3 GLU 385 lone 7 76 - 8 - 3.6/3035=3 H ALA 42 - HG3 GLU 85 lone 6 76 - 8 - 3.6/3035=2 Peak 3039 from c13no.peaks (7.46, 2.39, 37.34 ppm; 4.72 A): 4 out of 12 assignments used, quality = 0.76: H SER 111 + HG2 GLU 385 OK 43 99 - 43 - 3036/1.8=15, 3041/2.5=14, 1259=7, 555/3.6=4...(6) H SER 111 + HG2 GLU 85 OK 43 99 - 43 - 3036/1.8=15, 3041/2.5=14, 1259=7, 555/3.7=4...(6) H GLN 107 + HG2 GLU 385 OK 15 100 - 15 - 3036/1.8=5, 3041/2.5=5, 2.5/3606=1 H GLN 107 + HG2 GLU 85 OK 15 100 - 14 - 3036/1.8=5, 3041/2.5=5, 2.5/3606=1 H SER 111 - HG2 GLU 81 lone 4 64 - 6 - 541/4.9=2 H SER 111 - HG2 GLU 381 lone 4 64 - 6 - 541/5.4=2 H GLN 107 - HG2 GLU 381 lone 3 65 - 4 - H GLN 107 - HG2 GLU 81 lone 2 65 - 4 - HE21 GLN 107 - HG2 GLU 85 lone 2 68 - 3 - 3041/2.5=1 HE21 GLN 107 - HG2 GLU 385 lone 2 68 - 3 - 3041/2.5=1 HE21 GLN 107 - HG2 GLU 381 lone 2 37 - 4 - 2932/7.6=1 HE21 GLN 107 - HG2 GLU 81 lone 1 37 - 4 - Peak 3040 from c13no.peaks (7.86, 2.39, 37.34 ppm; 3.57 A): 8 out of 24 assignments used, quality = 0.93: H GLU 85 + HG2 GLU 85 OK 60 96 - 63 - 5.0=37, 3.0/326=12, 3037/1.8=9, ~1389=7...(11) H GLU 85 + HG2 GLU 385 OK 38 96 - 41 - 1085=6, 384/3.6=5, 358/5.2=5, 3037/1.8=5...(16) H GLN 82 + HG2 GLU 81 OK 37 60 - 62 - 4.9=38, 1062/3.0=9, 2914/1.8=9, 339/5.1=7...(10) H GLN 82 + HG2 GLU 381 OK 23 60 - 39 - 339/5.0=7, 2914/1.8=7, 1062/3.0=6, 1053/4.0=6...(12) H GLN 82 + HG2 GLU 85 OK 14 97 - 15 - 1057=5, 3042/2.5=2, 3037/1.8=2, 3044/3.7=2 H GLN 82 + HG2 GLU 385 OK 14 97 - 15 - 1057=5, 3042/2.5=2, 3037/1.8=2, 3044/3.6=2 H GLU 85 + HG2 GLU 381 OK 14 58 - 23 - 1085=5, 1083/1.8=4, 1086/3.0=3, 2916/4.0=2...(10) H GLU 85 + HG2 GLU 81 OK 13 58 - 22 - 1085=4, 1083/1.8=4, 1086/3.0=3, 2916/4.0=2...(10) H ALA 43 - HG2 GLU 385 lone 9 100 - 9 - 3037/1.8=2, 3042/2.5=1 H ALA 43 - HG2 GLU 85 lone 9 100 - 9 - 3037/1.8=2, 3042/2.5=1 H ALA 42 - HG2 GLU 385 lone 6 92 - 7 - 3.6/3034=1 H ALA 42 - HG2 GLU 85 lone 6 92 - 7 - 3.6/3034=1 H ALA 43 - HG2 GLU 381 lone 5 65 - 8 - 696=1, 2914/1.8=1 HE21 GLN 71 - HG2 GLU 385 lone 5 100 - 5 - 270/1.8=1 HE21 GLN 71 - HG2 GLU 85 lone 5 100 - 5 - 270/1.8=1 H ALA 43 - HG2 GLU 81 lone 5 65 - 8 - 696=1, 2914/1.8=1 H LEU 118 - HG2 GLU 385 lone 4 65 - 6 - 3042/2.5=1, 3037/1.8=1 H LEU 118 - HG2 GLU 85 lone 4 65 - 6 - 3042/2.5=1, 3037/1.8=1 HE21 GLN 71 - HG2 GLU 381 lone 2 65 - 4 - HE21 GLN 71 - HG2 GLU 81 lone 2 65 - 3 - H ALA 42 - HG2 GLU 381 lone 2 55 - 3 - H ALA 42 - HG2 GLU 81 lone 2 55 - 3 - H LEU 118 - HG2 GLU 381 lone 1 36 - 2 - H LEU 118 - HG2 GLU 81 lone 1 36 - 2 - Peak 3041 from c13no.peaks (7.46, 2.12, 30.55 ppm; 4.20 A): 4 out of 6 assignments used, quality = 0.69: H SER 111 + QB GLU 385 OK 37 99 - 37 - 3036/2.5=11, 3039/2.5=9, 4.6/3043=6, 555/2.5=4...(6) H SER 111 + QB GLU 85 OK 36 99 - 37 - 3036/2.5=11, 3039/2.5=9, 4.6/3043=6, 555/2.5=4...(6) H GLN 107 + QB GLU 385 OK 13 100 - 13 - 3036/2.5=4, 3039/2.5=3, 4.6/1247=1 H GLN 107 + QB GLU 85 OK 13 100 - 13 - 3036/2.5=4, 3039/2.5=3, 4.6/1247=1 HE21 GLN 107 - QB GLU 85 lone 3 68 - 5 - HE21 GLN 107 - QB GLU 385 lone 3 68 - 5 - Peak 3042 from c13no.peaks (7.84, 2.12, 30.55 ppm; 3.89 A): 10 out of 12 assignments used, quality = 0.95: H GLU 85 + QB GLU 85 OK 65 65 - 100 - 3.4=100 H GLU 85 + QB GLU 385 OK 32 65 - 49 - 358/4.0=6, 3044/2.5=6, 3037/2.5=5, 3.0/331=5...(22) H GLN 82 + QB GLU 85 OK 24 100 - 24 - 1057/2.5=5, 3044/2.5=3, 338/8.5=2, 3037/2.5=2...(9) H GLN 82 + QB GLU 385 OK 23 100 - 24 - 1057/2.5=5, 3044/2.5=3, ~385=3, 3037/2.5=2...(8) H GLU 114 + QB GLU 385 OK 19 90 - 21 - 4.6/3043=3, 3.0/331=2, 3037/2.5=2, 1276/2.5=2...(7) H GLU 114 + QB GLU 85 OK 19 90 - 21 - 4.6/3043=3, 3.0/331=2, 3037/2.5=2, 1276/2.5=2...(7) H LEU 118 + QB GLU 385 OK 12 96 - 13 - 4.8/3033=2, 4.8/3033=2, 1303=1, 2.9/526=1...(6) H LEU 118 + QB GLU 85 OK 12 96 - 13 - 4.8/3033=2, 4.8/3033=2, 1303=1, 2.9/526=1...(6) H ALA 43 + QB GLU 385 OK 11 95 - 12 - 2.9/1628=2, 696/2.5=2, 3037/2.5=2, 3044/2.5=1 H ALA 43 + QB GLU 85 OK 11 95 - 12 - 2.9/1628=2, 696/2.5=2, 3037/2.5=2, 3044/2.5=1 HE21 GLN 71 - QB GLU 85 lone 7 87 - 8 - 270/2.5=1, 279=1 HE21 GLN 71 - QB GLU 385 lone 7 87 - 8 - 270/2.5=1, 279=1 Peak 3043 from c13no.peaks (8.93, 2.12, 30.55 ppm; 4.76 A): 4 out of 4 assignments used, quality = 0.63: H GLY 110 + QB GLU 385 OK 29 99 - 29 - 4.6/3041=9, 1252/2.5=4, 1253/2.5=4, 1254=3 H GLY 110 + QB GLU 85 OK 28 99 - 29 - 4.6/3041=9, 1252/2.5=4, 1253/2.5=4, 1254=3 H GLU 113 + QB GLU 385 OK 15 100 - 15 - 7.6/3041=4, 4.6/3042=2, 6.4/331=1, 1272/6.4=1 H GLU 113 + QB GLU 85 OK 15 100 - 15 - 7.6/3041=4, 4.6/3042=2, 6.4/331=1, 1272/6.0=1 Peak 3044 from c13no.peaks (7.85, 4.07, 59.70 ppm; 3.65 A): 4 out of 14 assignments used, quality = 0.93: H GLU 85 + HA GLU 85 OK 83 83 - 100 - 3.0=100 H GLU 85 + HA GLU 385 OK 40 83 - 49 - 384=9, 358/3.6=8, 3.4/331=4, 4.5/380=4...(21) H GLN 82 + HA GLU 85 OK 20 100 - 21 - 1057/3.7=3, 3042/2.5=3, ~385=2, 338/8.7=2...(9) H GLN 82 + HA GLU 385 OK 19 100 - 19 - 1057/3.6=3, 3042/2.5=3, ~385=2, ~1086=2...(9) H GLU 114 - HA GLU 385 poor 9 76 - 12 - 3042/2.5=2, 3.4/324=1, 3037/3.6=1 H ALA 43 - HA GLU 385 lone 9 99 - 9 - 3042/2.5=1, 696/3.6=1, 3037/3.6=1 H ALA 43 - HA GLU 85 lone 9 99 - 9 - 3042/2.5=1, 696/3.7=1, 3037/3.7=1 H GLU 114 - HA GLU 85 poor 9 76 - 12 - 3042/2.5=2, 3.4/324=1, 3037/3.7=1 H LEU 118 - HA GLU 385 lone 7 85 - 9 - 3042/2.5=1, 4.8/3032=1, 4.8/3032=1, 3.9/324=1 H LEU 118 - HA GLU 85 lone 7 85 - 9 - 3042/2.5=1, 4.8/3032=1, 4.8/3032=1, 3.9/324=1 HE21 GLN 71 - HA GLU 85 lone 5 97 - 6 - HE21 GLN 71 - HA GLU 385 lone 5 97 - 5 - H ALA 42 - HA GLU 385 lone 5 76 - 6 - H ALA 42 - HA GLU 85 lone 4 76 - 6 - Peak 3045 from c13no.peaks (8.96, 4.07, 59.70 ppm; 4.05 A): 2 out of 2 assignments used, quality = 0.78: H VAL 88 + HA GLU 385 OK 53 100 - 53 - 362/3.6=12, 372=12, 3020/5.4=6, 3015/5.6=6...(16) H VAL 88 + HA GLU 85 OK 53 100 - 53 - 362/3.6=11, 372=11, 3020/5.4=6, 3015/5.4=6...(17) Peak 3046 from c13no.peaks (1.33, 4.19, 58.51 ppm; 3.63 A): 2 out of 20 assignments used, quality = 1.00: HB3 LEU 86 + HA LEU 86 OK 99 99 - 100 - 2.9=100 HB3 LEU 86 + HA LEU 386 OK 84 99 - 85 - 821=11, 3047/3.8=10, 3.1/338=8, 1.8/340=8...(42) HB3 LEU 89 - HA LEU 386 OK 40 100 - 40 - 1886=7, 1.8/1888=6, 4.6/408=4, 1108/3.6=3...(15) HB3 LEU 89 - HA LEU 86 OK 38 100 - 39 - 1886=7, 1.8/1888=5, 4.6/408=4, 1096/3.0=3...(14) HB3 LEU 86 - HA ARG 103 OK 14 67 - 21 - 821=3, 1.8/340=2, 3.1/825=2, 3.1/827=2...(6) HB3 LEU 86 - HA ARG 403 OK 14 67 - 21 - 821=3, 1.8/340=2, 3.1/825=2, 3.1/827=2...(6) HB3 LEU 65 - HA LEU 386 OK 11 89 - 12 - 3051/3.8=1 HB3 LEU 65 - HA LEU 86 OK 11 89 - 12 - 3051/3.6=1 HB3 LEU 62 - HA LEU 86 OK 11 87 - 12 - 1096/3.0=1, ~1100=1 HB3 LEU 62 - HA LEU 386 OK 10 87 - 12 - ~1100=1, 1096/3.0=1 HB3 LEU 89 - HA ARG 403 lone 3 69 - 4 - HB3 LEU 89 - HA ARG 103 lone 3 69 - 4 - ?HB3 LEU 73 - HA LEU 386 lone 3 85 - 3 - ?HB3 LEU 73 - HA LEU 86 lone 3 85 - 3 - HB3 LEU 65 - HA ARG 403 lone 1 55 - 2 - HB3 LEU 65 - HA ARG 103 lone 1 55 - 2 - HB3 LEU 62 - HA ARG 403 lone 1 54 - 1 - HB3 LEU 62 - HA ARG 103 lone 1 54 - 1 - ?HB3 LEU 73 - HA ARG 403 lone 0 52 - 1 - ?HB3 LEU 73 - HA ARG 103 lone 0 52 - 1 - Peak 3047 from c13no.peaks (0.69, 1.34, 41.68 ppm; 3.64 A): 2 out of 4 assignments used, quality = 0.92: QD1 LEU 86 + HB3 LEU 86 OK 78 78 - 100 - 3.1=100 QD1 LEU 86 + HB3 LEU 386 OK 65 78 - 83 - 3053=12, 2.1/3051=10, 1099/3.8=10, 343/1.8=9...(44) ?HB3 LEU 73 - HB3 LEU 86 lone 4 92 - 4 - 1099/3.2=1 ?HB3 LEU 73 - HB3 LEU 386 lone 3 92 - 3 - Peak 3048 from c13no.peaks (0.89, 1.34, 41.68 ppm; 3.40 A): 2 out of 22 assignments used, quality = 1.00: QD2 LEU 86 + HB3 LEU 86 OK 100 100 - 100 - 3.1=100 QD2 LEU 86 + HB3 LEU 386 OK 81 100 - 81 - 3051=14, 2.1/3047=13, ~343=8, 827/3.0=7...(38) QG1 VAL 88 - HB3 LEU 386 OK 27 83 - 33 - 6.5/3083=3, 3.9/1120=3, 344/1.8=2, 1098/3.8=2...(17) QG1 VAL 88 - HB3 LEU 86 OK 26 83 - 32 - 8.1=7, 3.9/1120=3, 344/1.8=2, 1098/3.2=2...(11) QG2 VAL 77 - HB3 LEU 86 OK 12 100 - 12 - 1736/2.9=2, 1730/1.8=1, ~1093=1 QG1 VAL 77 - HB3 LEU 86 OK 11 90 - 13 - 344/1.8=1, ~1093=1, ~1736=1 QG2 ILE 100 - HB3 LEU 386 OK 11 95 - 12 - 1610/8.5=2, 344/1.8=1 QG2 ILE 100 - HB3 LEU 86 OK 11 95 - 12 - 1610/8.1=2, 344/1.8=1 QG2 VAL 77 - HB3 LEU 386 lone 10 100 - 10 - 1736/3.0=2, 1730/1.8=1 QG1 VAL 77 - HB3 LEU 386 poor 9 90 - 10 - 344/1.8=1 QD1 ILE 100 - HB3 LEU 86 lone 9 99 - 9 - QD1 ILE 100 - HB3 LEU 386 lone 9 99 - 9 - QQG VAL 104 - HB3 LEU 86 lone 6 92 - 6 - 4.9/3557=1 QQG VAL 104 - HB3 LEU 386 lone 5 92 - 6 - 4.9/3557=1 QD2 LEU 118 - HB3 LEU 86 lone 4 63 - 6 - QD2 LEU 118 - HB3 LEU 386 lone 4 63 - 6 - ?HB3 LEU 73 - HB3 LEU 86 lone 3 100 - 3 - ?HB3 LEU 73 - HB3 LEU 386 lone 3 100 - 3 - QD2 LEU 122 - HB3 LEU 86 lone 3 85 - 4 - QD1 LEU 122 - HB3 LEU 86 lone 3 87 - 3 - QD2 LEU 122 - HB3 LEU 386 lone 3 85 - 3 - QD1 LEU 122 - HB3 LEU 386 lone 3 87 - 3 - Peak 3049 from c13no.peaks (0.74, 0.89, 23.10 ppm; 2.40 A): 4 out of 24 assignments used, quality = 0.57: QD1 LEU 87 + QD2 LEU 386 OK 21 99 - 22 - 3096/4.9=2, 3.1/3052=2, 3121/2.1=2, 2.1/3050=2...(9) QD1 LEU 84 + QD2 LEU 386 OK 21 99 - 22 - 2.3/2998=2, 2995/2.1=2, 816/8.4=2, 8.3/827=2...(10) QD1 LEU 84 + QD2 LEU 86 OK 18 99 - 18 - 8.3/827=2, 2.3/2998=2, 3023/4.5=2, 2995/2.1=2...(7) QD1 LEU 87 + QD2 LEU 86 OK 16 99 - 16 - 3096/4.7=3, 3.1/3052=2, 3117/3.1=1, 3121/2.1=1 QD2 LEU 89 - QD2 LEU 386 lone 8 99 - 9 - 3.1/3051=1 QD2 LEU 89 - QD2 LEU 86 lone 7 99 - 7 - 3.1/3051=1 QD1 LEU 65 - QD2 LEU 386 lone 5 99 - 5 - QD1 LEU 65 - QD2 LEU 86 lone 4 99 - 4 - ?HB3 LEU 73 - QD2 LEU 386 lone 3 96 - 4 - ?HB3 LEU 73 - QD2 LEU 86 lone 3 96 - 3 - QD2 LEU 45 - QD2 LEU 386 lone 2 90 - 2 - QD2 LEU 45 - QD2 LEU 86 lone 2 90 - 2 - QD1 LEU 65 - QD2 LEU 122 lone 1 75 - 1 - QD1 LEU 65 - QD2 LEU 422 lone 1 75 - 1 - QD1 LEU 84 - QD2 LEU 122 lone 0 76 - 1 - QD1 LEU 84 - QD2 LEU 422 lone 0 76 - 1 - QD1 LEU 87 - QD2 LEU 122 lone 0 76 - 0 - QD1 LEU 87 - QD2 LEU 422 lone 0 76 - 0 - ?HB3 LEU 73 - QD2 LEU 122 lone 0 71 - 0 - ?HB3 LEU 73 - QD2 LEU 422 lone 0 71 - 0 - QD2 LEU 89 - QD2 LEU 122 lone 0 75 - 0 - QD2 LEU 89 - QD2 LEU 422 lone 0 75 - 0 - QD2 LEU 45 - QD2 LEU 122 lone 0 65 - 0 - QD2 LEU 45 - QD2 LEU 422 lone 0 65 - 0 - Peak 3050 from c13no.peaks (1.81, 0.89, 23.10 ppm; 2.75 A): 2 out of 52 assignments used, quality = 1.00: HG LEU 86 + QD2 LEU 86 OK 100 100 - 100 - 2.1=100 HG LEU 86 + QD2 LEU 386 OK 52 100 - 53 - 829/2.1=7, 2.9/3051=5, 3.6/827=4, 342/3.1=4...(27) HG LEU 87 - QD2 LEU 386 OK 34 100 - 34 - 2.1/3049=6, 3100/4.9=4, 3.0/3052=3, 3054/2.1=3...(15) HG LEU 87 - QD2 LEU 86 OK 27 100 - 27 - 2.1/3049=5, 3100/4.7=4, 3.0/3052=3, 3054/2.1=2...(10) HG LEU 84 - QD2 LEU 386 OK 25 99 - 25 - 2.1/3049=6, 2.5/2998=3, ~2999=2, 3054/2.1=2...(9) HG LEU 84 - QD2 LEU 86 OK 21 99 - 21 - 2.1/3049=5, 321/7.7=3, ~2999=2, 342/3.1=2...(7) HG2 ARG 123 - QD2 LEU 422 OK 17 72 - 24 - 2.5/4039=2, 8.9/4018=2, 4044/5.0=2, 2.5/4026=2...(12) HG2 ARG 123 - QD2 LEU 122 OK 17 72 - 23 - 7.3=5, 2.5/4039=3, 4044/5.0=2, 2.5/4026=2...(12) HG3 PRO 112 - QD2 LEU 386 OK 13 97 - 13 - 3777=1, 3779/3.1=1 HG3 PRO 112 - QD2 LEU 86 OK 12 97 - 13 - 3777=1, 3779/3.1=1 HG2 ARG 103 - QD2 LEU 86 poor 8 78 - 10 - 829/2.1=1 HB ILE 100 - QD2 LEU 422 poor 8 77 - 10 - 429/3.1=1 HG2 ARG 103 - QD2 LEU 386 poor 8 78 - 10 - 829/2.1=1 HB3 ARG 124 - QD2 LEU 422 poor 8 71 - 11 - 4054/9.0=3, 8.9/934=2, 4.0/3079=2, 1242/8.5=1 HB ILE 100 - QD2 LEU 122 lone 8 77 - 10 - 429/3.1=1 HB ILE 100 - QD2 LEU 386 lone 7 100 - 7 - HB ILE 100 - QD2 LEU 86 lone 7 100 - 6 - HG2 ARG 103 - QD2 LEU 422 poor 6 54 - 11 - ~4007=2, 2.5/4008=1 HG2 ARG 103 - QD2 LEU 122 poor 6 54 - 11 - ~4007=2 HB3 ARG 74 - QD2 LEU 386 lone 5 95 - 6 - HB3 ARG 74 - QD2 LEU 86 lone 5 95 - 6 - HG2 ARG 123 - QD2 LEU 86 lone 5 97 - 5 - HB3 ARG 124 - QD2 LEU 122 lone 5 71 - 7 - 8.9/934=2, 4.0/3079=2 HG2 ARG 123 - QD2 LEU 386 lone 5 97 - 5 - HB3 ARG 74 - QD2 LEU 422 lone 4 69 - 5 - HB3 ARG 74 - QD2 LEU 122 lone 3 69 - 5 - HB3 GLU 41 - QD2 LEU 86 lone 2 92 - 2 - HB3 GLU 41 - QD2 LEU 386 lone 2 92 - 2 - HB3 ARG 124 - QD2 LEU 386 lone 2 96 - 2 - HB3 ARG 124 - QD2 LEU 86 lone 2 96 - 2 - HG LEU 86 - QD2 LEU 422 lone 2 77 - 2 - HG LEU 86 - QD2 LEU 122 lone 2 77 - 2 - HB3 GLU 53 - QD2 LEU 86 lone 1 83 - 1 - HB3 GLU 53 - QD2 LEU 386 lone 1 83 - 1 - HG LEU 87 - QD2 LEU 422 lone 1 78 - 1 - HG LEU 87 - QD2 LEU 122 lone 1 78 - 1 - HG3 PRO 112 - QD2 LEU 422 lone 1 72 - 1 - HG2 GLN 91 - QD2 LEU 386 lone 1 65 - 1 - HG2 GLN 91 - QD2 LEU 86 lone 1 65 - 1 - HG3 PRO 112 - QD2 LEU 122 lone 1 72 - 1 - QB ARG 48 - QD2 LEU 386 lone 1 63 - 1 - QB ARG 48 - QD2 LEU 86 lone 1 63 - 1 - HG LEU 84 - QD2 LEU 422 lone 1 75 - 1 - HG LEU 84 - QD2 LEU 122 lone 1 75 - 1 - HB3 GLU 41 - QD2 LEU 422 lone 0 66 - 0 - HB3 GLU 41 - QD2 LEU 122 lone 0 66 - 0 - HG2 GLN 91 - QD2 LEU 122 lone 0 44 - 1 - HG2 GLN 91 - QD2 LEU 422 lone 0 44 - 1 - QB ARG 48 - QD2 LEU 422 lone 0 42 - 0 - QB ARG 48 - QD2 LEU 122 lone 0 42 - 0 - HB3 GLU 53 - QD2 LEU 422 lone 0 58 - 0 - HB3 GLU 53 - QD2 LEU 122 lone 0 58 - 0 - Peak 3051 from c13no.peaks (1.34, 0.89, 23.10 ppm; 3.39 A): 2 out of 24 assignments used, quality = 1.00: HB3 LEU 86 + QD2 LEU 86 OK 100 100 - 100 - 3.1=100 HB3 LEU 86 + QD2 LEU 386 OK 84 100 - 84 - 3047/2.1=13, 3048=11, ~343=8, 2.9/827=8...(46) HB3 LEU 89 - QD2 LEU 386 OK 28 99 - 29 - 1886/3.8=4, 3053/2.1=3, ~3057=3, 3.1/3049=2...(9) HB3 LEU 89 - QD2 LEU 86 OK 26 99 - 26 - 1886/3.6=4, 3053/2.1=3, ~3057=2, 3.1/3049=2...(9) HB3 LEU 65 - QD2 LEU 386 OK 13 98 - 13 - 3.1/3049=1, 3053/2.1=1 HB3 LEU 65 - QD2 LEU 86 OK 13 98 - 13 - 3053/2.1=1, 3.1/3049=1 HB3 LEU 62 - QD2 LEU 86 poor 7 68 - 10 - 3.1/2262=1, 3.1/2270=1 HB3 LEU 62 - QD2 LEU 386 poor 7 68 - 10 - 3.1/2262=1, 3.1/2270=1 HB3 LEU 86 - QD2 LEU 122 lone 3 78 - 4 - HB3 LEU 86 - QD2 LEU 422 lone 3 78 - 3 - HB3 LEU 65 - QD2 LEU 122 lone 2 74 - 3 - HB3 LEU 65 - QD2 LEU 422 lone 2 74 - 3 - ?HB3 LEU 73 - QD2 LEU 386 lone 2 84 - 2 - HB3 LEU 93 - QD2 LEU 86 lone 2 60 - 3 - ~3264=1 HB3 LEU 93 - QD2 LEU 386 lone 2 60 - 3 - ~3264=1 ?HB3 LEU 73 - QD2 LEU 86 lone 2 84 - 2 - HB3 LEU 89 - QD2 LEU 122 lone 1 76 - 1 - HB3 LEU 89 - QD2 LEU 422 lone 1 76 - 1 - HB3 LEU 93 - QD2 LEU 422 lone 1 40 - 1 - HB3 LEU 93 - QD2 LEU 122 lone 0 40 - 1 - HB3 LEU 62 - QD2 LEU 422 lone 0 46 - 0 - HB3 LEU 62 - QD2 LEU 122 lone 0 46 - 0 - ?HB3 LEU 73 - QD2 LEU 122 lone 0 59 - 0 - ?HB3 LEU 73 - QD2 LEU 422 lone 0 59 - 0 - Peak 3052 from c13no.peaks (2.31, 0.89, 23.10 ppm; 3.72 A): 4 out of 36 assignments used, quality = 0.77: HB2 LEU 87 + QD2 LEU 386 OK 39 78 - 50 - 3.1/3049=7, 3106/4.9=6, 4.0/1105=4, 1092/4.7=3...(24) HB2 LEU 87 + QD2 LEU 86 OK 37 78 - 47 - 6.5=19, 3.1/3049=5, 1110/4.7=4, 5.6/827=4...(16) HB VAL 88 + QD2 LEU 386 OK 24 87 - 28 - 1110/4.9=3, 1092/4.7=2, 4.0/1122=2, 2.1/3137=2...(13) HB VAL 88 + QD2 LEU 86 OK 20 87 - 23 - 1110/4.7=3, 3160/7.6=2, 1092/4.5=2, 8.9/827=2...(11) QB GLN 107 - QD2 LEU 86 lone 8 99 - 8 - 4.0/3079=1 QB GLN 107 - QD2 LEU 386 lone 8 99 - 8 - 4.0/3079=1 HG3 GLU 76 - QD2 LEU 386 lone 5 81 - 6 - 1.8/2754=1 HG3 GLU 76 - QD2 LEU 86 lone 5 81 - 6 - 1.8/2754=1 QG GLU 125 - QD2 LEU 122 lone 5 78 - 6 - 7.1/3079=1 QB GLN 107 - QD2 LEU 122 lone 5 76 - 6 - 4.0/3079=1 QB GLN 107 - QD2 LEU 422 lone 5 76 - 6 - 4.0/3079=1 QG GLU 125 - QD2 LEU 422 lone 5 78 - 6 - 7.1/3079=1 HG2 PRO 97 - QD2 LEU 386 lone 5 81 - 6 - HG2 PRO 97 - QD2 LEU 86 lone 5 81 - 6 - HG2 GLU 41 - QD2 LEU 86 lone 3 97 - 3 - HB2 GLN 64 - QD2 LEU 386 lone 3 78 - 4 - HB2 GLN 64 - QD2 LEU 86 lone 3 78 - 4 - HB2 PRO 126 - QD2 LEU 386 lone 3 99 - 3 - HG2 GLU 41 - QD2 LEU 386 lone 3 97 - 3 - HB2 PRO 126 - QD2 LEU 86 lone 3 99 - 3 - HG2 PRO 97 - QD2 LEU 422 lone 3 56 - 5 - ~4007=1 HG2 PRO 97 - QD2 LEU 122 lone 3 56 - 5 - ~4007=1 HB2 GLN 64 - QD2 LEU 422 lone 2 54 - 4 - 2330/4.0=1 HB2 GLN 64 - QD2 LEU 122 lone 2 54 - 4 - 2330/4.0=1 QG GLU 125 - QD2 LEU 386 lone 2 100 - 2 - QG GLU 125 - QD2 LEU 86 lone 2 100 - 2 - HG3 GLU 76 - QD2 LEU 422 lone 1 56 - 2 - HG3 GLU 76 - QD2 LEU 122 lone 1 56 - 2 - HB VAL 88 - QD2 LEU 122 lone 1 62 - 1 - HB2 LEU 87 - QD2 LEU 122 lone 1 54 - 2 - HB2 LEU 87 - QD2 LEU 422 lone 1 54 - 1 - HB VAL 88 - QD2 LEU 422 lone 1 62 - 1 - HB2 PRO 126 - QD2 LEU 122 lone 1 76 - 1 - HB2 PRO 126 - QD2 LEU 422 lone 1 76 - 1 - HG2 GLU 41 - QD2 LEU 422 lone 0 72 - 1 - HG2 GLU 41 - QD2 LEU 122 lone 0 72 - 1 - Peak 3053 from c13no.peaks (1.34, 0.67, 25.37 ppm; 3.39 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 86 + QD1 LEU 86 OK 100 100 - 100 - 3.1=100 HB3 LEU 86 + QD1 LEU 386 OK 85 100 - 85 - 3047=14, 1.8/343=13, 3.2/1099=10, 3051/2.1=9...(47) HB3 LEU 89 - QD1 LEU 386 OK 25 99 - 25 - 1.8/3057=4, 1886/3.8=4, 3051/2.1=3, 1108/4.9=2...(7) HB3 LEU 89 - QD1 LEU 86 OK 23 99 - 23 - 1886/3.6=4, 1.8/3057=4, 3051/2.1=3, 1096/4.5=2...(7) HB3 LEU 65 - QD1 LEU 386 OK 11 98 - 11 - 3051/2.1=1 HB3 LEU 65 - QD1 LEU 86 OK 11 98 - 11 - 3051/2.1=1 HB3 LEU 62 - QD1 LEU 386 lone 6 68 - 9 - HB3 LEU 62 - QD1 LEU 86 lone 6 68 - 9 - ?HB3 LEU 73 - QD1 LEU 386 lone 2 84 - 2 - HB3 LEU 93 - QD1 LEU 86 lone 2 60 - 3 - 3.0/3264=1 HB3 LEU 93 - QD1 LEU 386 lone 2 60 - 3 - 3.0/3264=1 ?HB3 LEU 73 - QD1 LEU 86 lone 2 84 - 2 - Peak 3054 from c13no.peaks (1.81, 0.67, 25.37 ppm; 2.91 A): 2 out of 26 assignments used, quality = 1.00: HG LEU 86 + QD1 LEU 86 OK 100 100 - 100 - 2.1=100 HG LEU 86 + QD1 LEU 386 OK 60 100 - 60 - 829=10, 2.9/343=7, 2.9/3053=6, 3.6/338=4...(26) HG LEU 87 - QD1 LEU 386 OK 35 100 - 35 - 3100/4.9=4, 5.2/3082=3, ~3049=3, 3050/2.1=3...(22) HG LEU 87 - QD1 LEU 86 OK 31 100 - 31 - 7.6=6, 3100/4.7=4, 3099/4.5=2, ~3049=2...(16) HG LEU 84 - QD1 LEU 386 OK 22 99 - 23 - ~3049=3, ~2999=2, 3050/2.1=2, ~2998=2...(12) HG LEU 84 - QD1 LEU 86 OK 22 99 - 22 - 321/7.7=3, ~3049=2, ~2999=2, 342/3.1=2...(10) HG3 PRO 112 - QD1 LEU 386 OK 11 97 - 11 - 3777/2.1=1, 3779/3.1=1, ~3787=1 HG3 PRO 112 - QD1 LEU 86 OK 10 97 - 11 - 3777/2.1=1, 3779/3.1=1, ~3787=1 HG2 ARG 103 - QD1 LEU 86 poor 9 78 - 12 - 2.5/3061=2, 829=1 HG2 ARG 103 - QD1 LEU 386 poor 9 78 - 11 - 2.5/3061=2, 829=1 HB3 ARG 74 - QD1 LEU 386 lone 8 95 - 9 - 5.9/2650=3, 7.0/3068=2 HB3 ARG 74 - QD1 LEU 86 lone 8 95 - 9 - 5.9/2650=3, 7.0/3068=2 HB ILE 100 - QD1 LEU 386 lone 6 100 - 6 - HB ILE 100 - QD1 LEU 86 lone 6 100 - 6 - HG2 ARG 123 - QD1 LEU 86 lone 5 97 - 5 - HG2 ARG 123 - QD1 LEU 386 lone 5 97 - 5 - HB3 GLU 41 - QD1 LEU 86 lone 2 92 - 3 - HB3 GLU 41 - QD1 LEU 386 lone 2 92 - 2 - HB3 ARG 124 - QD1 LEU 386 lone 2 96 - 2 - HB3 ARG 124 - QD1 LEU 86 lone 2 96 - 2 - HB3 GLU 53 - QD1 LEU 86 lone 1 83 - 2 - HB3 GLU 53 - QD1 LEU 386 lone 1 83 - 2 - QB ARG 48 - QD1 LEU 86 lone 1 63 - 1 - QB ARG 48 - QD1 LEU 386 lone 1 63 - 1 - HG2 GLN 91 - QD1 LEU 386 lone 1 65 - 1 - HG2 GLN 91 - QD1 LEU 86 lone 1 65 - 1 - Peak 3055 from c13no.peaks (1.77, 0.67, 25.37 ppm; 2.89 A): 2 out of 34 assignments used, quality = 0.97: HB2 LEU 86 + QD1 LEU 86 OK 88 99 - 89 - 3.1=83, 342/2.1=8, 3.2/1099=7, ~827=3...(14) HB2 LEU 86 + QD1 LEU 386 OK 71 99 - 72 - 343=9, 1.8/3053=8, 3.2/1099=7, 2.9/829=6...(39) QB LEU 84 - QD1 LEU 386 OK 36 90 - 41 - 2999/3.1=5, 3011/4.9=4, 3008/3.8=3, 2998/2.1=3...(18) QB LEU 84 - QD1 LEU 86 OK 35 90 - 39 - 2999/3.1=5, 7.7=5, 3011/4.7=4, 3008/3.6=3...(12) QE MET 83 - QD1 LEU 386 OK 18 100 - 19 - 3.3/3056=3, 3.3/3058=3, 1636/8.4=3, 5.3/3062=2...(6) QE MET 83 - QD1 LEU 86 OK 18 100 - 18 - 3.3/3056=3, 1636/8.9=3, 3.3/3058=3, 5.3/3062=2 HG2 ARG 78 - QD1 LEU 386 OK 18 100 - 18 - 3.0/2801=6, 3.0/2809=4, 2817/2.1=2, ~2786=1 HG2 ARG 78 - QD1 LEU 86 OK 17 100 - 17 - 3.0/2801=6, 3.0/2809=4, 2817/2.1=2, ~2786=1 HG3 ARG 103 - QD1 LEU 86 poor 7 63 - 11 - 2.5/3061=2, 1.8/829=1 HG3 ARG 103 - QD1 LEU 386 poor 7 63 - 10 - 2.5/3061=2, 1.8/829=1 HG3 PRO 109 - QD1 LEU 86 lone 6 76 - 8 - 2.3/3062=3 HG3 PRO 109 - QD1 LEU 386 lone 6 76 - 7 - 2.3/3062=3 HB3 ARG 74 - QD1 LEU 386 lone 5 68 - 7 - 5.9/2650=3, 7.0/3068=2 HB3 ARG 74 - QD1 LEU 86 lone 5 68 - 7 - 5.9/2650=3, 7.0/3068=2 HB2 LEU 62 - QD1 LEU 86 lone 5 85 - 6 - HB2 LEU 62 - QD1 LEU 386 lone 5 85 - 6 - HB2 ARG 108 - QD1 LEU 86 lone 5 99 - 5 - 4.8/3062=1 HB2 ARG 108 - QD1 LEU 386 lone 5 99 - 5 - 4.8/3062=1 HG3 ARG 123 - QD1 LEU 86 lone 4 85 - 4 - HG3 ARG 123 - QD1 LEU 386 lone 3 85 - 4 - HB2 LEU 45 - QD1 LEU 386 lone 3 90 - 4 - HB2 LEU 45 - QD1 LEU 86 lone 3 90 - 4 - HG2 ARG 70 - QD1 LEU 86 lone 3 65 - 4 - HG2 ARG 70 - QD1 LEU 386 lone 3 65 - 4 - QB ARG 48 - QD1 LEU 86 lone 2 97 - 2 - QB ARG 48 - QD1 LEU 386 lone 2 97 - 2 - HB3 GLU 53 - QD1 LEU 86 lone 2 85 - 2 - HB3 GLU 53 - QD1 LEU 386 lone 2 85 - 2 - HB3 GLU 41 - QD1 LEU 86 lone 1 73 - 2 - HB3 GLU 41 - QD1 LEU 386 lone 1 73 - 2 - HB3 ARG 124 - QD1 LEU 386 lone 1 65 - 1 - HB3 ARG 124 - QD1 LEU 86 lone 1 65 - 1 - ?HB3 LEU 73 - QD1 LEU 86 lone 0 26 - 0 - ?HB3 LEU 73 - QD1 LEU 386 lone 0 26 - 0 - Peak 3056 from c13no.peaks (2.16, 0.67, 25.37 ppm; 4.14 A): 4 out of 12 assignments used, quality = 0.63: HG3 MET 83 + QD1 LEU 386 OK 28 99 - 28 - 4.1/3062=8, 1.8/3058=8, 2956/3068=3, 3.3/3055=2...(9) HG3 MET 83 + QD1 LEU 86 OK 27 99 - 27 - 4.1/3062=8, 1.8/3058=7, 2956/3068=3, 3.3/3055=2...(8) QB GLN 71 + QD1 LEU 386 OK 16 90 - 18 - 7.4/3068=4, 7.9/225=3, 8.1/2650=3, 6.0/3059=3 QB GLN 71 + QD1 LEU 86 OK 16 90 - 18 - 7.4/3068=4, 7.9/225=3, 8.1/2650=3, 6.0/3059=3 HB2 LEU 68 - QD1 LEU 386 lone 4 99 - 5 - 6.0/3060=1 HB2 LEU 68 - QD1 LEU 86 lone 4 99 - 4 - 6.0/3060=1 QG GLU 53 - QD1 LEU 86 lone 3 100 - 3 - QG GLU 53 - QD1 LEU 386 lone 3 100 - 3 - HB3 GLN 64 - QD1 LEU 386 lone 3 90 - 3 - HB3 GLN 64 - QD1 LEU 86 lone 3 90 - 3 - QG GLU 90 - QD1 LEU 386 lone 2 89 - 3 - 7.2/3057=1 QG GLU 90 - QD1 LEU 86 lone 2 89 - 3 - 7.2/3057=1 Peak 3057 from c13no.peaks (2.26, 0.67, 25.37 ppm; 4.04 A): 4 out of 24 assignments used, quality = 0.73: HG3 GLU 85 + QD1 LEU 86 OK 34 100 - 34 - 8.0=13, 5.1/1099=9, 1389/6.3=5, 3030/2.1=4...(7) HG3 GLU 85 + QD1 LEU 386 OK 27 100 - 27 - 5.1/1099=9, 6.8/338=4, 7.5/343=3, 3030/2.1=3...(9) HB2 LEU 89 + QD1 LEU 386 OK 26 99 - 27 - 1888/3.8=5, 1.8/3053=4, 3172/3.1=3, ~3051=3...(10) HB2 LEU 89 + QD1 LEU 86 OK 25 99 - 25 - 1888/3.6=5, 1.8/3053=4, 3172/3.1=3, ~3051=2...(9) HG2 PRO 40 - QD1 LEU 386 lone 6 98 - 6 - 2.3/3062=2, 2.2/3059=2 HG2 PRO 40 - QD1 LEU 86 lone 6 98 - 6 - 2.3/3062=2, 2.2/3059=2 HG2 PRO 97 - QD1 LEU 386 lone 4 68 - 6 - 2.3/3061=1 HG2 PRO 97 - QD1 LEU 86 lone 4 68 - 6 - 2.3/3061=1 HG3 GLU 67 - QD1 LEU 386 lone 4 100 - 4 - HG3 GLU 114 - QD1 LEU 386 lone 4 96 - 4 - 3876/2.1=1 HG3 GLU 76 - QD1 LEU 386 lone 4 68 - 6 - 7.4/3264=2, 3.9/825=1 HG3 GLU 76 - QD1 LEU 86 lone 4 68 - 6 - 7.4/3264=2, 3.9/825=1 HG3 GLU 114 - QD1 LEU 86 lone 4 96 - 4 - HG3 GLU 67 - QD1 LEU 86 lone 4 100 - 4 - HB2 GLN 64 - QD1 LEU 386 lone 4 71 - 5 - HB2 GLN 64 - QD1 LEU 86 lone 4 71 - 5 - HB2 PRO 38 - QD1 LEU 86 lone 2 98 - 2 - HB2 PRO 38 - QD1 LEU 386 lone 2 98 - 2 - HB VAL 119 - QD1 LEU 86 lone 2 96 - 2 - HB VAL 119 - QD1 LEU 386 lone 2 96 - 2 - HG2 PRO 58 - QD1 LEU 386 lone 1 100 - 1 - HG2 PRO 58 - QD1 LEU 86 lone 1 100 - 1 - QG GLU 54 - QD1 LEU 86 lone 1 99 - 1 - QG GLU 54 - QD1 LEU 386 lone 1 99 - 1 - Peak 3058 from c13no.peaks (2.62, 0.67, 25.37 ppm; 4.59 A): 6 out of 10 assignments used, quality = 0.66: HG2 MET 83 + QD1 LEU 386 OK 25 73 - 35 - 1.8/3056=11, 4.1/3062=10, 2949/3068=2, 3.3/3055=2...(12) HG2 MET 83 + QD1 LEU 86 OK 25 73 - 34 - 1.8/3056=10, 4.1/3062=10, 2949/3068=2, 3.3/3055=2...(11) HD3 ARG 44 + QD1 LEU 86 OK 13 97 - 14 - 1832/4.5=2, 1836/260=2, 1836/260=2, 186/194=1 HD3 ARG 44 + QD1 LEU 386 OK 13 97 - 14 - 1832/4.7=2, 1836/260=2, 1836/260=2, 186/194=1 HB2 CYS 69 + QD1 LEU 86 OK 11 87 - 12 - 3.0/3060=3, 2561/8.0=3, 8.2/3056=1 HB2 CYS 69 + QD1 LEU 386 OK 11 87 - 12 - 3.0/3060=3, 2561/8.4=2, 8.2/3056=1, 2563/8.4=1 HB3 PHE 50 - QD1 LEU 386 lone 3 100 - 3 - HB3 PHE 50 - QD1 LEU 86 lone 3 100 - 3 - HB3 ASP 37 - QD1 LEU 86 lone 1 83 - 1 - HB3 ASP 37 - QD1 LEU 386 lone 1 83 - 1 - Peak 3059 from c13no.peaks (2.75, 0.67, 25.37 ppm; 3.99 A): 4 out of 10 assignments used, quality = 0.78: HB3 TRP 72 + QD1 LEU 386 OK 33 97 - 34 - 3.8/225=12, 5.2/260=7, 6.0/2650=6, 7.0/3068=5...(9) HB3 TRP 72 + QD1 LEU 86 OK 33 97 - 34 - 3.8/225=11, 5.2/260=7, 6.0/2650=6, 7.0/3068=5...(9) HD3 ARG 78 + QD1 LEU 386 OK 30 83 - 36 - 2801=14, 1.8/2809=11, 2802/2.1=2, 3.0/3055=2...(10) HD3 ARG 78 + QD1 LEU 86 OK 30 83 - 36 - 2801=14, 1.8/2809=11, 2802/2.1=2, 3.0/3055=2...(11) QB PRO 40 - QD1 LEU 86 lone 9 90 - 10 - 2.9/3062=2, 1567/225=2, 1567/225=2, 1567/4.5=1 QB PRO 40 - QD1 LEU 386 lone 9 90 - 10 - 2.9/3062=2, 1567/225=2, 1567/225=2, 1567/4.7=1 HA ARG 44 - QD1 LEU 86 lone 7 85 - 8 - 5.4/3058=2, 1842/4.5=1 HA ARG 44 - QD1 LEU 386 lone 7 85 - 8 - 5.4/3058=2, 1842/4.7=1 HG2 GLN 64 - QD1 LEU 386 lone 3 68 - 4 - HG2 GLN 64 - QD1 LEU 86 lone 3 68 - 4 - Peak 3060 from c13no.peaks (3.09, 0.67, 25.37 ppm; 3.99 A): 0 out of 12 assignments used, low quality = 0.41: HD2 ARG 78 - QD1 LEU 386 OK 23 68 - 34 - 1.8/2801=15, 2809=8, ~2802=2, 3.0/3055=2...(10) HD2 ARG 78 - QD1 LEU 86 OK 23 68 - 34 - 1.8/2801=15, 2809=8, ~2802=2, 3.0/3055=2...(10) HD2 ARG 66 - QD1 LEU 386 lone 10 100 - 10 - 1.8/2809=2, 2809=1 HD2 ARG 66 - QD1 LEU 86 lone 9 100 - 9 - 1.8/2809=2, 2809=1, 3150/8.0=1 HA CYS 69 - QD1 LEU 386 poor 7 65 - 11 - 3.0/3058=2, 2554/8.4=1 HA CYS 69 - QD1 LEU 86 poor 7 65 - 10 - 3.0/3058=2, 2554/8.0=1, 2537/225=1 HB2 PHE 92 - QD1 LEU 386 lone 3 95 - 4 - HB2 PHE 92 - QD1 LEU 86 lone 3 95 - 3 - HE2 LYS 80 - QD1 LEU 386 lone 2 99 - 2 - HE2 LYS 80 - QD1 LEU 86 lone 2 99 - 2 - HB2 CYS 49 - QD1 LEU 386 lone 1 99 - 1 - HB2 CYS 49 - QD1 LEU 86 lone 1 99 - 1 - Peak 3061 from c13no.peaks (3.23, 0.67, 25.37 ppm; 3.65 A): 4 out of 14 assignments used, quality = 0.73: HA LEU 73 + QD1 LEU 386 OK 40 100 - 40 - 2650=18, 4.0/3068=12, 7.6/225=3, 4008/2.1=2...(7) HA LEU 73 + QD1 LEU 86 OK 40 100 - 40 - 2650=17, 4.0/3068=12, 7.6/225=3, 4008/2.1=2...(7) QD ARG 103 + QD1 LEU 86 OK 13 93 - 14 - 4008/2.1=2, 2.5/829=2, 4.0/825=2, 3552/3.6=1 QD ARG 103 + QD1 LEU 386 OK 13 93 - 14 - 2.5/829=2, 4008/2.1=2, 4.0/825=2, 3552/3.8=1 HD2 ARG 70 - QD1 LEU 386 lone 8 100 - 8 - 2593/3.8=1 HD2 ARG 70 - QD1 LEU 86 lone 8 100 - 8 - 2593/3.6=1 HD3 PRO 97 - QD1 LEU 386 lone 5 99 - 5 - HD3 PRO 97 - QD1 LEU 86 lone 5 99 - 5 - QD ARG 124 - QD1 LEU 386 lone 2 98 - 2 - QD ARG 124 - QD1 LEU 86 lone 2 98 - 2 - QD ARG 46 - QD1 LEU 386 lone 2 73 - 3 - QD ARG 46 - QD1 LEU 86 lone 2 73 - 3 - HB2 PHE 50 - QD1 LEU 386 lone 1 60 - 2 - HB2 PHE 50 - QD1 LEU 86 lone 1 60 - 2 - Peak 3062 from c13no.peaks (3.68, 0.67, 25.37 ppm; 3.66 A): 4 out of 6 assignments used, quality = 0.55: HA MET 83 + QD1 LEU 386 OK 25 90 - 28 - 382/4.7=6, 4.1/3056=5, 2975/2.1=4, 4.1/3058=4...(8) HA MET 83 + QD1 LEU 86 OK 25 90 - 28 - 382/4.5=6, 4.1/3056=4, 2975/2.1=4, 4.1/3058=4...(8) HD2 PRO 109 + QD1 LEU 86 OK 11 89 - 12 - 382/4.5=2, 3675/2.1=1 HD2 PRO 109 + QD1 LEU 386 OK 11 89 - 12 - 382/4.7=2, 3675/2.1=1 HD3 PRO 40 - QD1 LEU 86 lone 5 85 - 5 - 2.9/3059=1 HD3 PRO 40 - QD1 LEU 386 lone 4 85 - 5 - 2.9/3059=1 Peak 3063 from c13no.peaks (1.77, 1.34, 41.68 ppm; 3.07 A): 2 out of 34 assignments used, quality = 1.00: HB2 LEU 86 + HB3 LEU 86 OK 99 99 - 100 - 1.8=100 HB2 LEU 86 + HB3 LEU 386 OK 79 99 - 80 - 3070=11, 3.1/3047=8, 343/3.1=8, ~3070=6...(46) QB LEU 84 - HB3 LEU 86 OK 44 90 - 49 - 2999=11, 3009/3.2=6, 3011/4.1=5, 3008/2.9=5...(20) QB LEU 84 - HB3 LEU 386 OK 43 90 - 47 - 2999=11, 3011/4.2=5, 3009/3.8=5, 3008/3.0=5...(19) HG2 ARG 78 - HB3 LEU 86 OK 16 100 - 16 - ~2801=3, ~2809=2, ~3060=2, 2817/3.1=1...(6) HG2 ARG 78 - HB3 LEU 386 OK 15 100 - 16 - ~2801=3, ~2809=2, ~3060=2, 2817/3.1=2...(6) QE MET 83 - HB3 LEU 86 OK 12 100 - 12 - ~3056=1, ~3058=1, 7.3/2999=1, 3055/3.1=1...(7) QE MET 83 - HB3 LEU 386 OK 11 100 - 11 - ~3056=1, ~3058=1, 7.3/2999=1, 3055/3.1=1 HB2 LEU 62 - HB3 LEU 86 poor 9 85 - 10 - HG3 ARG 103 - HB3 LEU 86 poor 8 63 - 12 - 3.8/3557=1 HB2 LEU 62 - HB3 LEU 386 lone 7 85 - 9 - HG3 ARG 103 - HB3 LEU 386 poor 7 63 - 11 - 3.8/3557=1 HG3 PRO 109 - HB3 LEU 86 lone 7 76 - 9 - ~3062=1 HG3 PRO 109 - HB3 LEU 386 lone 6 76 - 7 - ~3062=1 HB2 LEU 45 - HB3 LEU 86 lone 5 90 - 6 - HB2 LEU 45 - HB3 LEU 386 lone 5 90 - 5 - HG3 ARG 123 - HB3 LEU 86 lone 4 85 - 5 - HG3 ARG 123 - HB3 LEU 386 lone 4 85 - 4 - HB3 ARG 74 - HB3 LEU 86 lone 4 68 - 5 - 7.0/3065=2 HB2 ARG 108 - HB3 LEU 86 lone 3 99 - 3 - HB3 ARG 74 - HB3 LEU 386 lone 3 68 - 5 - 7.0/3065=2 HB2 ARG 108 - HB3 LEU 386 lone 3 99 - 3 - HG2 ARG 70 - HB3 LEU 86 lone 3 65 - 4 - QB ARG 48 - HB3 LEU 86 lone 3 97 - 3 - QB ARG 48 - HB3 LEU 386 lone 2 97 - 3 - HG2 ARG 70 - HB3 LEU 386 lone 2 65 - 4 - HB3 GLU 41 - HB3 LEU 86 lone 2 73 - 3 - HB3 GLU 53 - HB3 LEU 86 lone 1 85 - 1 - HB3 GLU 53 - HB3 LEU 386 lone 1 85 - 1 - HB3 GLU 41 - HB3 LEU 386 lone 1 73 - 2 - HB3 ARG 124 - HB3 LEU 86 lone 1 65 - 1 - HB3 ARG 124 - HB3 LEU 386 lone 1 65 - 1 - ?HB3 LEU 73 - HB3 LEU 86 lone 0 26 - 0 - ?HB3 LEU 73 - HB3 LEU 386 lone 0 26 - 0 - Peak 3064 from c13no.peaks (1.82, 1.34, 41.68 ppm; 3.20 A): 2 out of 26 assignments used, quality = 0.98: HG LEU 86 + HB3 LEU 86 OK 95 95 - 100 - 2.9=100 HG LEU 86 + HB3 LEU 386 OK 71 95 - 75 - 2.1/3047=11, 2.1/3051=8, ~343=7, 829/3.1=7...(37) HG LEU 87 - HB3 LEU 386 OK 42 97 - 43 - 3100/4.2=7, 5.2/3083=4, 342/1.8=4, 3099/3.8=3...(23) HG LEU 87 - HB3 LEU 86 OK 42 97 - 43 - 7.6=7, 3100/4.1=7, 3099/3.2=4, 342/1.8=3...(19) HG LEU 84 - HB3 LEU 86 OK 34 100 - 34 - 2.5/2999=8, ~3023=3, ~3009=3, 342/1.8=3...(13) HG LEU 84 - HB3 LEU 386 OK 31 100 - 31 - 2.5/2999=8, ~3008=3, 342/1.8=3, ~3049=2...(12) HG3 PRO 112 - HB3 LEU 86 OK 17 100 - 17 - 1.8/3787=2, 3779=1, 3778/8.1=1, 3777/3.1=1 HG3 PRO 112 - HB3 LEU 386 OK 17 100 - 17 - 1.8/3787=2, 3779=1, 3777/3.1=1, 3778/8.5=1...(6) HG2 ARG 103 - HB3 LEU 86 OK 13 93 - 14 - 3.8/3557=1, 829/3.1=1 HG2 ARG 103 - HB3 LEU 386 OK 12 93 - 13 - 3.8/3557=1, 829/3.1=1 HB ILE 100 - HB3 LEU 86 lone 8 100 - 8 - HB ILE 100 - HB3 LEU 386 lone 8 100 - 8 - HG2 ARG 123 - HB3 LEU 86 lone 6 100 - 6 - HG2 ARG 123 - HB3 LEU 386 lone 6 100 - 6 - HB3 ARG 74 - HB3 LEU 86 lone 6 81 - 7 - 7.0/3065=2 HB3 ARG 74 - HB3 LEU 386 lone 6 81 - 7 - 7.0/3065=2 HB3 GLU 41 - HB3 LEU 86 lone 3 76 - 3 - HG2 GLN 91 - HB3 LEU 86 lone 2 85 - 2 - HG2 GLN 91 - HB3 LEU 386 lone 2 85 - 2 - HB3 GLU 41 - HB3 LEU 386 lone 2 76 - 2 - HB3 ARG 124 - HB3 LEU 386 lone 1 83 - 1 - HB3 ARG 124 - HB3 LEU 86 lone 1 83 - 1 - HB2 LEU 122 - HB3 LEU 86 lone 1 60 - 2 - HB3 GLU 53 - HB3 LEU 86 lone 1 63 - 2 - HB2 LEU 122 - HB3 LEU 386 lone 1 60 - 2 - HB3 GLU 53 - HB3 LEU 386 lone 1 63 - 1 - Peak 3065 from c13no.peaks (-0.66, 1.34, 41.68 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.78: QD2 LEU 73 + HB3 LEU 86 OK 54 83 - 66 - 3068/3.1=16, 1101/3.2=12, 3066/2.9=9, 1102/4.1=9...(24) QD2 LEU 73 + HB3 LEU 386 OK 51 83 - 62 - 3068/3.1=15, 1101/3.8=10, 3066/3.0=9, 1102/4.2=9...(21) Peak 3066 from c13no.peaks (-0.64, 1.81, 27.63 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.90: QD2 LEU 73 + HG LEU 386 OK 68 100 - 68 - 3068/2.1=24, 3065/3.0=13, 1101/5.2=10, 1102/5.4=9...(16) QD2 LEU 73 + HG LEU 86 OK 68 100 - 68 - 3068/2.1=25, 3065/2.9=14, 1101/5.0=11, 1102/5.4=9...(14) QD2 LEU 73 - HG2 ARG 403 poor 7 65 - 11 - 1341/5.0=2, 1783/2.5=1 QD2 LEU 73 - HG2 ARG 103 poor 7 65 - 10 - 1341/4.8=2, 1783/2.5=1 QD2 LEU 73 - HG2 ARG 423 lone 7 90 - 7 - 1789/5.0=1 QD2 LEU 73 - HG2 ARG 123 lone 6 90 - 7 - 1789/5.2=1 Peak 3067 from c13no.peaks (-0.64, 0.74, 25.37 ppm; 3.47 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + QD1 LEU 384 OK 68 100 - 68 - 2.1/2997=13, 2938/2.3=12, 1932=8, 2941/4.1=6...(25) QD2 LEU 73 + QD1 LEU 84 OK 67 100 - 67 - 2.1/2997=13, 2938/2.3=12, 1932=8, 2941/4.0=6...(23) Peak 3068 from c13no.peaks (-0.64, 0.67, 25.37 ppm; 2.98 A): 2 out of 2 assignments used, quality = 0.70: QD2 LEU 73 + QD1 LEU 86 OK 45 100 - 45 - 3065/3.1=6, 3066/2.1=6, 4.0/2650=5, 1101/4.5=5...(17) QD2 LEU 73 + QD1 LEU 386 OK 45 100 - 45 - 3066/2.1=6, 3065/3.1=6, 4.0/2650=6, 1101/4.7=5...(17) Peak 3070 from c13no.peaks (1.36, 1.76, 41.68 ppm; 3.12 A): 4 out of 12 assignments used, quality = 0.91: HB3 LEU 86 + HB2 LEU 86 OK 73 73 - 100 - 1.8=100 HB3 LEU 86 + HB2 LEU 386 OK 57 73 - 78 - 3.1/343=8, 3063=7, 3047/3.1=6, 4.1/3084=5...(45) HB3 LEU 89 + HB2 LEU 386 OK 13 60 - 21 - 1886/3.0=2, ~1888=2, ~3172=2, ~3057=2...(9) HB3 LEU 89 + HB2 LEU 86 OK 12 60 - 20 - 1886/2.9=2, ~1888=2, ~3172=2, ~3057=1...(8) HB3 LEU 65 - HB2 LEU 386 lone 8 95 - 8 - HB3 LEU 65 - HB2 LEU 86 lone 8 95 - 8 - HB3 LEU 45 - HB2 LEU 86 lone 4 63 - 6 - HB3 LEU 45 - HB2 LEU 386 lone 3 63 - 5 - HB3 LEU 93 - HB2 LEU 86 lone 2 99 - 2 - HB3 LEU 93 - HB2 LEU 386 lone 2 99 - 2 - ?HB3 LEU 73 - HB2 LEU 386 lone 1 81 - 1 - ?HB3 LEU 73 - HB2 LEU 86 lone 1 81 - 1 - Peak 3071 from c13no.peaks (7.19, 1.34, 41.68 ppm; 4.00 A): 4 out of 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 86 OK 100 100 - 100 - 3.2=100 H LEU 86 + HB3 LEU 386 OK 92 100 - 92 - 1099/3.1=14, 1096=13, 359/4.2=12, 3073/1.8=10...(50) HD1 TRP 72 + HB3 LEU 86 OK 50 90 - 55 - 225/3.1=13, 2.6/255=7, ~260=6, 224/3.1=6...(19) HD1 TRP 72 + HB3 LEU 386 OK 48 90 - 54 - 225/3.1=13, 2.6/255=7, ~260=6, 224/3.1=6...(16) HZ PHE 47 - HB3 LEU 86 OK 43 95 - 46 - 2.2/315=5, 3073/1.8=4, 321/6.8=4, 296/2.9=4...(20) HZ PHE 47 - HB3 LEU 386 OK 41 95 - 43 - 2.2/315=4, 3073/1.8=4, 296/3.0=3, 3077/3.1=3...(19) Peak 3072 from c13no.peaks (7.39, 1.34, 41.68 ppm; 4.79 A): 4 out of 10 assignments used, quality = 0.97: HH2 TRP 72 + HB3 LEU 86 OK 63 97 - 65 - 2.5/191=11, ~194=11, 120/5.4=8, 5.0/255=7...(21) HH2 TRP 72 + HB3 LEU 386 OK 62 97 - 65 - 2.5/191=11, ~194=11, 120/5.7=8, 5.0/255=7...(20) HZ2 TRP 72 + HB3 LEU 86 OK 54 78 - 70 - 194/3.1=14, 2.8/255=10, 191=10, ~260=9...(21) HZ2 TRP 72 + HB3 LEU 386 OK 54 78 - 69 - 194/3.1=14, 2.8/255=10, 191=10, ~260=9...(20) QE PHE 47 - HB3 LEU 86 OK 41 87 - 48 - 315=6, 2.2/3071=5, 2.2/302=4, 3074/1.8=4...(19) QE PHE 47 - HB3 LEU 386 OK 40 87 - 46 - 315=6, 2.2/3071=5, 2.2/302=4, 3074/1.8=4...(18) H GLU 67 - HB3 LEU 386 OK 23 100 - 23 - 954=3, 215/3.0=2, 4.6/943=2, 3074/1.8=2...(8) H GLU 67 - HB3 LEU 86 OK 23 100 - 23 - 954=3, 215/2.9=2, 4.6/943=2, 3074/1.8=2...(8) H ILE 100 - HB3 LEU 386 poor 7 71 - 10 - 4.0/3048=1 H ILE 100 - HB3 LEU 86 lone 7 71 - 10 - 4.0/3048=1 Peak 3073 from c13no.peaks (7.20, 1.76, 41.68 ppm; 3.93 A): 2 out of 6 assignments used, quality = 1.00: H LEU 86 + HB2 LEU 86 OK 97 97 - 100 - 3.2=100 H LEU 86 + HB2 LEU 386 OK 88 97 - 90 - 1099/3.1=14, 359/4.2=12, 1096/1.8=11, 3.2/3070=11...(49) HD1 TRP 72 - HB2 LEU 86 OK 38 76 - 50 - 225/3.1=10, ~260=6, ~255=5, 3071/1.8=5...(17) HD1 TRP 72 - HB2 LEU 386 OK 37 76 - 49 - 225/3.1=10, ~260=6, ~255=5, 224/3.1=5...(15) HZ PHE 47 - HB2 LEU 86 OK 34 83 - 41 - 3071/1.8=4, 321/6.8=3, 3077/3.1=3, 296/2.9=3...(20) HZ PHE 47 - HB2 LEU 386 OK 32 83 - 39 - 3071/1.8=4, 3077/3.1=3, 296/3.0=3, 363/4.2=3...(18) Peak 3074 from c13no.peaks (7.38, 1.76, 41.68 ppm; 5.00 A): 6 out of 12 assignments used, quality = 0.99: HZ2 TRP 72 + HB2 LEU 86 OK 70 93 - 75 - 194/3.1=18, 191/1.8=12, ~260=10, 121/5.4=9...(23) HZ2 TRP 72 + HB2 LEU 386 OK 70 93 - 75 - 194/3.1=18, 191/1.8=12, ~260=10, ~255=8...(23) HH2 TRP 72 + HB2 LEU 86 OK 56 85 - 66 - ~194=12, ~191=9, 120/5.4=8, 3072/1.8=7...(22) HH2 TRP 72 + HB2 LEU 386 OK 56 85 - 66 - ~194=12, ~191=9, 120/5.7=8, 3072/1.8=7...(21) QE PHE 47 + HB2 LEU 86 OK 47 97 - 48 - 315/1.8=6, 2.2/3073=5, 314/6.0=5, 316/8.1=5...(19) QE PHE 47 + HB2 LEU 386 OK 46 97 - 47 - 315/1.8=6, 2.2/3073=5, 316/8.5=4, ~3071=4...(19) H ARG 103 - HB2 LEU 86 OK 19 78 - 24 - 3.0/340=3, ~3557=3, ~821=2, ~825=2...(10) H GLU 67 - HB2 LEU 386 OK 19 98 - 20 - 954/1.8=3, 215/3.0=2, 3078/3.1=2, 957/6.5=1...(6) H GLU 67 - HB2 LEU 86 OK 19 98 - 19 - 954/1.8=3, 215/2.9=2, 3078/3.1=2, 3164/8.1=1...(6) H ARG 103 - HB2 LEU 386 OK 18 78 - 23 - 3.0/340=3, ~3557=3, ~821=2, ~825=2...(9) H ILE 100 - HB2 LEU 386 poor 10 89 - 11 - 4.0/344=1 H ILE 100 - HB2 LEU 86 poor 9 89 - 10 - 4.0/344=1 Peak 3075 from c13no.peaks (7.19, 1.81, 27.63 ppm; 3.52 A): 3 out of 18 assignments used, quality = 0.96: H LEU 86 + HG LEU 386 OK 80 100 - 80 - 1099/2.1=14, 3077/2.1=8, 1096/3.0=7, 3073/3.0=6...(41) H LEU 86 + HG LEU 86 OK 70 100 - 70 - 5.0=35, 1099/2.1=15, 3.2/342=8, 3077/2.1=8...(18) HD1 TRP 72 + HG LEU 386 OK 38 90 - 42 - 225/2.1=12, ~260=6, 224/2.1=5, ~259=3...(14) HD1 TRP 72 - HG LEU 86 OK 38 90 - 42 - 225/2.1=12, ~260=6, 224/2.1=5, ~259=3...(13) HZ PHE 47 - HG LEU 86 OK 27 95 - 29 - 296=4, 3077/2.1=3, 3080/2.1=3, 3071/2.9=3...(15) HZ PHE 47 - HG LEU 386 OK 27 95 - 29 - 296=4, 3077/2.1=3, 3080/2.1=3, 3071/3.0=3...(14) H LEU 86 - HG2 ARG 103 poor 8 65 - 12 - 1094/3.0=2, 378/3.8=1 H LEU 86 - HG2 ARG 403 poor 7 65 - 11 - 1094/3.0=1, 378/3.6=1 H LEU 86 - HG2 ARG 123 lone 5 90 - 5 - H LEU 86 - HG2 ARG 423 lone 4 90 - 5 - HZ PHE 47 - HG2 ARG 403 lone 3 57 - 5 - HZ PHE 47 - HG2 ARG 103 lone 3 57 - 5 - HD1 TRP 72 - HG2 ARG 423 lone 2 77 - 2 - HD1 TRP 72 - HG2 ARG 123 lone 2 77 - 2 - HZ PHE 47 - HG2 ARG 123 lone 1 81 - 1 - HZ PHE 47 - HG2 ARG 423 lone 1 81 - 1 - HD1 TRP 72 - HG2 ARG 403 lone 1 53 - 2 - HD1 TRP 72 - HG2 ARG 103 lone 1 53 - 2 - Peak 3076 from c13no.peaks (7.57, 1.81, 27.63 ppm; 4.46 A): 2 out of 12 assignments used, quality = 0.97: H LEU 87 + HG LEU 386 OK 82 100 - 82 - 3084/3.0=15, 3082/2.1=14, 3083/3.0=14, 359/5.2=11...(26) H LEU 87 + HG LEU 86 OK 82 100 - 82 - 5.4=55, 359/5.0=12, 1108/2.9=10, 4.1/342=10...(17) H LEU 87 - HG2 ARG 103 poor 7 65 - 11 - 375/3.8=2, 1962/2.5=1, 4.7/829=1 H LEU 87 - HG2 ARG 403 poor 7 65 - 11 - 375/3.6=2, 1962/2.5=1, 4.7/829=1 H LEU 87 - HG2 ARG 123 lone 6 90 - 6 - H LEU 87 - HG2 ARG 423 lone 5 90 - 6 - H ARG 46 - HG LEU 86 lone 5 63 - 7 - 3084/2.9=1, 3083/2.9=1, 3082/2.1=1 H ARG 46 - HG LEU 386 lone 5 63 - 7 - 3082/2.1=1, 3084/3.0=1, 3083/3.0=1 H ARG 46 - HG2 ARG 403 lone 2 34 - 6 - 1962/2.5=1 H ARG 46 - HG2 ARG 103 lone 2 34 - 6 - H ARG 46 - HG2 ARG 123 lone 1 51 - 1 - H ARG 46 - HG2 ARG 423 lone 1 51 - 1 - Peak 3077 from c13no.peaks (7.19, 0.89, 23.10 ppm; 3.61 A): 2 out of 12 assignments used, quality = 0.97: H LEU 86 + QD2 LEU 386 OK 84 100 - 84 - 1099/2.1=15, 1098=10, 3075/2.1=9, 3.0/827=8...(46) H LEU 86 + QD2 LEU 86 OK 81 100 - 81 - 4.5=51, 1099/2.1=16, 3.0/827=9, 359/4.7=8...(23) HD1 TRP 72 - QD2 LEU 386 OK 44 90 - 48 - 225/2.1=13, ~260=7, 224=7, 2.6/259=5...(14) HD1 TRP 72 - QD2 LEU 86 OK 43 90 - 48 - 225/2.1=13, ~260=7, 224=7, 2.6/259=5...(14) HZ PHE 47 - QD2 LEU 86 OK 33 95 - 35 - 296/2.1=4, 3080/2.1=3, 3071/3.1=3, 3073/3.1=2...(17) HZ PHE 47 - QD2 LEU 386 OK 33 95 - 35 - 296/2.1=3, 3080/2.1=3, 3071/3.1=3, 3073/3.1=2...(17) H LEU 86 - QD2 LEU 122 lone 3 78 - 4 - H LEU 86 - QD2 LEU 422 lone 3 78 - 3 - HZ PHE 47 - QD2 LEU 122 lone 2 69 - 4 - ~3994=2 HZ PHE 47 - QD2 LEU 422 lone 2 69 - 3 - ~3994=1 HD1 TRP 72 - QD2 LEU 122 lone 1 65 - 1 - HD1 TRP 72 - QD2 LEU 422 lone 1 65 - 1 - Peak 3078 from c13no.peaks (7.38, 0.89, 23.10 ppm; 4.06 A): 5 out of 24 assignments used, quality = 0.95: HZ2 TRP 72 + QD2 LEU 386 OK 57 93 - 61 - 194/2.1=16, ~260=8, 193=8, 191/3.1=7...(18) HZ2 TRP 72 + QD2 LEU 86 OK 56 93 - 61 - 194/2.1=16, ~260=8, 193=8, 191/3.1=7...(18) HH2 TRP 72 + QD2 LEU 386 OK 39 85 - 46 - ~194=10, 2.5/193=6, 5.0/259=4, ~191=4...(16) HH2 TRP 72 + QD2 LEU 86 OK 39 85 - 46 - ~194=10, 2.5/193=6, 120/6.0=4, ~191=4...(16) QE PHE 47 + QD2 LEU 86 OK 33 97 - 34 - 2.2/3077=4, 315/3.1=4, ~296=3, 316/8.0=3...(15) QE PHE 47 - QD2 LEU 386 OK 33 97 - 34 - 2.2/3077=4, 315/3.1=4, ~296=3, ~3080=2...(15) H GLU 67 - QD2 LEU 386 OK 18 98 - 18 - 954/3.1=2, 4.6/3997=2, 215/3.8=1, 4.0/2426=1 H GLU 67 - QD2 LEU 86 OK 17 98 - 17 - 954/3.1=2, 4.6/3997=2, 215/3.6=1, 4.0/2426=1 H ARG 103 - QD2 LEU 86 OK 17 78 - 21 - 3.0/827=2, ~825=1, 4.0/3543=1, ~338=1...(8) H ARG 103 - QD2 LEU 386 OK 16 78 - 21 - 3.0/827=2, ~825=1, 4.0/3543=1, ~338=1...(8) H ARG 103 - QD2 LEU 422 OK 10 54 - 19 - 3994/2.1=4, ~4004=2, 3.0/827=1, 4.0/3556=1...(6) H ARG 103 - QD2 LEU 122 OK 10 54 - 19 - 3994/2.1=4, ~4004=2, 3.0/827=1, 4.0/3556=1...(6) H ILE 100 - QD2 LEU 422 poor 9 63 - 14 - 3994/2.1=3, ~4005=1 H ILE 100 - QD2 LEU 122 poor 9 63 - 14 - 3994/2.1=3, ~4005=1 QE PHE 47 - QD2 LEU 122 poor 8 73 - 12 - 3994/2.1=2, 92/4.0=2, 310/8.9=1, ~307=1 H ILE 100 - QD2 LEU 386 lone 8 89 - 9 - H ILE 100 - QD2 LEU 86 lone 8 89 - 9 - H GLU 67 - QD2 LEU 122 lone 7 74 - 9 - 3994/2.1=1, 953/3.1=1 QE PHE 47 - QD2 LEU 422 lone 7 73 - 9 - 3994/2.1=2, 92/4.0=2, ~307=1 H GLU 67 - QD2 LEU 422 lone 6 74 - 8 - 953/3.1=1, 3994/2.1=1 HZ2 TRP 72 - QD2 LEU 122 lone 2 68 - 2 - HZ2 TRP 72 - QD2 LEU 422 lone 2 68 - 2 - HH2 TRP 72 - QD2 LEU 122 lone 1 60 - 2 - HH2 TRP 72 - QD2 LEU 422 lone 1 60 - 1 - Peak 3079 from c13no.peaks (8.00, 0.89, 23.10 ppm; 3.48 A): 6 out of 20 assignments used, quality = 0.69: H ARG 124 + QD2 LEU 122 OK 25 78 - 32 - 7.5=10, 591/5.0=6, 1337/2.1=5, 4.0/4039=3...(9) H ARG 124 + QD2 LEU 422 OK 22 78 - 29 - 591/5.0=5, 1337/2.1=4, 4.0/4039=2, 3.6/4021=2...(13) H LEU 73 + QD2 LEU 386 OK 18 97 - 19 - ~2650=6, ~3061=4, 5.9/224=2, 3.0/4008=1 H LEU 73 + QD2 LEU 86 OK 17 97 - 18 - ~2650=6, ~3061=4, 5.9/224=2, 3.0/4008=1 H ARG 78 + QD2 LEU 386 OK 11 73 - 16 - 4.6/3997=5, 1027=2, 4.9/2786=1, 4.9/2817=1 H ARG 78 + QD2 LEU 86 OK 11 73 - 15 - 4.6/3997=5, 1027=2, 4.9/2786=1, 4.9/2817=1 H ARG 108 - QD2 LEU 86 poor 10 93 - 11 - H ARG 108 - QD2 LEU 386 poor 10 93 - 11 - H ARG 108 - QD2 LEU 122 poor 7 68 - 11 - 1250/3.1=2, 1248/2.1=1 H ARG 108 - QD2 LEU 422 poor 7 68 - 11 - 1250/3.1=2, 1248/2.1=1 H ARG 124 - QD2 LEU 386 lone 4 100 - 4 - H ARG 124 - QD2 LEU 86 lone 4 100 - 4 - H LEU 73 - QD2 LEU 122 lone 3 72 - 4 - H LEU 73 - QD2 LEU 422 lone 3 72 - 4 - H ARG 78 - QD2 LEU 422 lone 2 50 - 4 - 609/5.0=1 H ARG 78 - QD2 LEU 122 lone 2 50 - 4 - 609/5.0=1 H CYS 49 - QD2 LEU 386 lone 1 71 - 1 - H CYS 49 - QD2 LEU 86 lone 1 71 - 1 - H CYS 49 - QD2 LEU 122 lone 0 48 - 1 - H CYS 49 - QD2 LEU 422 lone 0 48 - 1 - Peak 3080 from c13no.peaks (7.19, 0.67, 25.37 ppm; 3.74 A): 4 out of 6 assignments used, quality = 1.00: H LEU 86 + QD1 LEU 386 OK 87 100 - 87 - 1099=23, 3.2/343=12, 3.2/3047=9, 3075/2.1=9...(45) H LEU 86 + QD1 LEU 86 OK 83 100 - 83 - 4.5=57, 3077/2.1=9, 359/4.7=9, 3075/2.1=8...(28) HD1 TRP 72 + QD1 LEU 386 OK 53 90 - 59 - 225=18, 2.6/260=10, 224/2.1=6, 5.0/194=5...(17) HD1 TRP 72 + QD1 LEU 86 OK 53 90 - 59 - 225=18, 2.6/260=10, 224/2.1=6, 5.0/194=5...(17) HZ PHE 47 - QD1 LEU 86 OK 35 95 - 37 - 296/2.1=4, 3077/2.1=4, 3071/3.1=3, 3073/3.1=3...(18) HZ PHE 47 - QD1 LEU 386 OK 34 95 - 36 - 296/2.1=4, 3077/2.1=4, 3071/3.1=3, 3073/3.1=3...(17) Peak 3081 from c13no.peaks (7.36, 0.67, 25.37 ppm; 4.64 A): 3 out of 10 assignments used, quality = 0.96: HZ2 TRP 72 + QD1 LEU 86 OK 73 98 - 75 - 194=16, 2.8/260=15, 5.0/225=11, 191/3.1=10...(24) HZ2 TRP 72 + QD1 LEU 386 OK 73 98 - 75 - 194=17, 2.8/260=15, 5.0/225=12, 191/3.1=10...(23) QE PHE 47 + QD1 LEU 86 OK 38 95 - 40 - 2.2/3080=5, 315/3.1=5, 316/8.0=4, ~296=4...(17) QE PHE 47 - QD1 LEU 386 OK 37 95 - 39 - 2.2/3080=5, 315/3.1=4, ~296=4, 316/8.4=3...(16) H TRP 72 - QD1 LEU 386 OK 37 97 - 38 - 5.9/225=9, 6.3/2650=8, 3.9/3059=6, 7.3/3068=6...(7) H TRP 72 - QD1 LEU 86 OK 37 97 - 38 - 5.9/225=9, 6.3/2650=8, 7.3/3068=6, 3.9/3059=6...(7) H ARG 103 - QD1 LEU 86 OK 23 100 - 23 - 3.0/825=3, 5.1/3061=2, ~827=2, ~3557=2...(8) H ARG 103 - QD1 LEU 386 OK 23 100 - 23 - 3.0/825=3, 5.1/3061=2, ~827=2, ~3557=1...(8) H ILE 100 - QD1 LEU 386 lone 9 99 - 9 - H ILE 100 - QD1 LEU 86 lone 8 99 - 8 - Peak 3082 from c13no.peaks (7.57, 0.67, 25.37 ppm; 4.89 A): 2 out of 4 assignments used, quality = 1.00: H LEU 87 + QD1 LEU 86 OK 100 100 - 100 - 4.7=100 H LEU 87 + QD1 LEU 386 OK 93 100 - 93 - 3076/2.1=17, 3084/3.1=16, 3083/3.1=16, 359/4.7=16...(30) H ARG 46 - QD1 LEU 86 poor 8 63 - 12 - 3084/3.1=1, 3083/3.1=1, 359/4.5=1 H ARG 46 - QD1 LEU 386 poor 7 63 - 12 - 3084/3.1=1, 3083/3.1=1, 359/4.7=1 Peak 3083 from c13no.peaks (7.57, 1.34, 41.68 ppm; 4.45 A): 2 out of 4 assignments used, quality = 1.00: H LEU 87 + HB3 LEU 86 OK 100 100 - 100 - 4.1=100 H LEU 87 + HB3 LEU 386 OK 89 100 - 90 - 3084/1.8=18, 359/3.8=17, 3076/3.0=13, 1108=13...(33) H ARG 46 - HB3 LEU 86 poor 8 63 - 12 - 3084/1.8=2, 359/3.2=1, 6.8/302=1, 3082/3.1=1 H ARG 46 - HB3 LEU 386 poor 7 63 - 11 - 3084/1.8=1, 359/3.8=1, 6.8/302=1 Peak 3084 from c13no.peaks (7.57, 1.76, 41.68 ppm; 4.18 A): 2 out of 4 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 86 OK 100 100 - 100 - 4.1=100 H LEU 87 + HB2 LEU 386 OK 85 100 - 85 - 3083/1.8=15, 359/3.8=15, 3076/3.0=11, 3082/3.1=11...(29) H ARG 46 - HB2 LEU 86 poor 7 63 - 11 - 359/3.2=1, 3083/1.8=1 H ARG 46 - HB2 LEU 386 poor 7 63 - 10 - 3083/1.8=1, 359/3.8=1 Peak 3085 from c13no.peaks (7.36, 4.19, 58.51 ppm; 3.50 A): 4 out of 20 assignments used, quality = 0.92: H ARG 103 + HA ARG 103 OK 69 69 - 100 - 3.0=100 HZ2 TRP 72 + HA LEU 86 OK 40 98 - 41 - 194/3.6=9, 191/2.9=6, 121/5.4=4, 138=4...(15) HZ2 TRP 72 + HA LEU 386 OK 40 98 - 41 - 194/3.8=9, 191/3.0=6, 121/5.4=4, 138=4...(15) H ARG 103 + HA ARG 403 OK 32 69 - 47 - 3568/3.0=5, 486/3.6=4, 4.0/446=4, 3566/3.0=3...(26) H ILE 100 - HA ARG 403 OK 21 67 - 32 - 3568/3.0=4, 486/3.6=3, 3566/3.0=3, 242/4.9=2...(15) QE PHE 47 - HA LEU 86 OK 20 95 - 21 - 315/2.9=3, 2.2/3086=3, 314/5.6=2, 3081/3.6=2...(9) H ILE 100 - HA ARG 103 OK 20 67 - 30 - 3568/3.0=3, 486/3.6=3, 3566/3.0=3, 3560/4.0=2...(15) QE PHE 47 - HA LEU 386 OK 19 95 - 21 - 315/3.0=3, 2.2/3086=3, 314/6.0=2, 316/7.8=2...(9) H ARG 103 - HA LEU 86 OK 13 100 - 13 - 4.0/446=1, 4.0/3541=1, 3081/3.6=1 H ARG 103 - HA LEU 386 OK 13 100 - 13 - 4.0/446=1, 4.0/3541=1 H TRP 72 - HA LEU 386 lone 7 97 - 7 - 3081/3.8=2, 7.3/1785=1, 5.9/3086=1 H TRP 72 - HA LEU 86 lone 7 97 - 7 - 3081/3.6=2, 7.3/1785=1, 5.9/3086=1 QE PHE 47 - HA ARG 403 poor 7 61 - 11 - 313/3.0=1, 98/3.6=1, 3568/3.0=1 QE PHE 47 - HA ARG 103 poor 6 61 - 10 - 313/3.0=1, 98/3.6=1, 3568/3.0=1 H TRP 72 - HA ARG 403 lone 6 64 - 9 - 4.6/220=1 H TRP 72 - HA ARG 103 lone 6 64 - 9 - 4.6/220=1 H ILE 100 - HA LEU 386 lone 5 99 - 5 - HZ2 TRP 72 - HA ARG 403 lone 5 65 - 7 - HZ2 TRP 72 - HA ARG 103 lone 5 65 - 7 - H ILE 100 - HA LEU 86 lone 5 99 - 5 - Peak 3086 from c13no.peaks (7.19, 4.19, 58.51 ppm; 4.11 A): 2 out of 12 assignments used, quality = 1.00: H LEU 86 + HA LEU 86 OK 100 100 - 100 - 3.0=100 H LEU 86 + HA LEU 386 OK 88 100 - 88 - 359/3.6=15, 378=14, 1099/3.8=13, 1096/3.0=9...(38) HD1 TRP 72 - HA LEU 86 OK 43 90 - 48 - 225/3.6=12, 224/3.6=5, ~255=5, 3071/2.9=4...(16) HZ PHE 47 - HA LEU 86 OK 43 95 - 45 - 321/6.6=4, 288/5.6=4, 363/3.6=4, 3071/2.9=4...(19) HD1 TRP 72 - HA LEU 386 OK 43 90 - 47 - 225/3.8=12, 224/3.8=5, ~255=4, 3071/3.0=4...(16) HZ PHE 47 - HA LEU 386 OK 41 95 - 44 - 321/6.5=4, 363/3.6=4, 288/6.0=4, 3071/3.0=3...(18) H LEU 86 - HA ARG 103 OK 15 69 - 22 - 378=3, 3.2/821=2, 1094/3.0=2, 3.2/340=2...(7) H LEU 86 - HA ARG 403 OK 15 69 - 21 - 378=3, 3.2/821=2, 3.2/340=2, 1094/3.0=2...(7) HZ PHE 47 - HA ARG 403 lone 4 61 - 7 - ~313=1 HZ PHE 47 - HA ARG 103 lone 4 61 - 7 - ~313=1 HD1 TRP 72 - HA ARG 403 lone 2 57 - 4 - HD1 TRP 72 - HA ARG 103 lone 2 57 - 4 - Peak 3087 from c13no.peaks (7.77, 4.19, 58.51 ppm; 4.37 A): 6 out of 20 assignments used, quality = 0.71: H GLU 90 + HA LEU 386 OK 28 73 - 39 - 408=11, 4.6/1886=6, 4.6/1888=5, 405/6.5=5...(10) H GLU 90 + HA LEU 86 OK 27 73 - 37 - 408=10, 4.6/1886=5, 4.6/1888=5, 405/6.6=4...(9) H VAL 77 + HA LEU 386 OK 17 97 - 18 - 303=3, 4.0/1736=2, 4.7/300=2, 4.0/258=2...(6) H VAL 77 + HA LEU 86 OK 17 97 - 18 - 303=3, 4.0/1736=2, 4.7/300=2, 4.0/258=1...(6) H ALA 117 + HA LEU 386 OK 11 97 - 12 - 1298/7.8=2 H ALA 117 + HA LEU 86 OK 10 97 - 11 - 1298/7.9=2 H GLY 94 - HA LEU 386 lone 6 100 - 6 - 1174/6.0=1, 434/5.4=1 H GLY 94 - HA LEU 86 lone 6 100 - 6 - 1174/5.6=1, 434/5.4=1 H VAL 77 - HA ARG 103 lone 5 64 - 8 - 303=1 H VAL 77 - HA ARG 403 lone 5 64 - 8 - 303=1 H ALA 117 - HA ARG 403 lone 4 63 - 7 - H ALA 117 - HA ARG 103 lone 4 63 - 7 - H GLU 90 - HA ARG 403 lone 3 43 - 6 - 408=2 H ALA 61 - HA ARG 403 lone 3 54 - 5 - 893/4.9=1 H GLU 90 - HA ARG 103 lone 2 43 - 6 - 408=1 H ALA 61 - HA ARG 103 lone 2 54 - 4 - 893/5.1=1 H GLY 94 - HA ARG 103 lone 2 68 - 3 - 1174/8.9=1 H ALA 61 - HA LEU 386 lone 2 87 - 2 - H ALA 61 - HA LEU 86 lone 2 87 - 2 - H GLY 94 - HA ARG 403 lone 2 68 - 3 - Peak 3088 from c13no.peaks (8.52, 4.19, 58.51 ppm; 4.40 A): 8 out of 28 assignments used, quality = 0.89: H LEU 89 + HA LEU 386 OK 46 97 - 48 - 366/3.6=8, 4.0/1886=7, 4.6/408=7, 401/6.5=6...(17) H LEU 89 + HA LEU 86 OK 43 97 - 45 - 366/3.6=7, 4.0/1886=6, 401/6.6=6, 4.6/408=6...(15) H GLN 101 + HA ARG 103 OK 18 47 - 38 - 8.9=12, 1793/5.1=5, 467/6.4=4, 231/3.0=4...(11) H SER 79 + HA LEU 86 OK 17 78 - 22 - 3997/3.6=6, 324/3.6=5, 4.6/300=2, 322/5.8=2 H GLN 101 + HA ARG 403 OK 17 47 - 36 - 231/2.9=5, 1793/4.9=4, 457/6.4=4, ~244=3...(15) H SER 79 + HA LEU 386 OK 17 78 - 21 - 3997/3.8=6, 324/3.6=5, 4.6/300=2, 322/6.4=1 H LEU 68 + HA LEU 386 OK 13 99 - 13 - 366/3.6=2, 3997/3.8=1, 4.6/215=1 H LEU 68 + HA LEU 86 OK 13 99 - 13 - 366/3.6=2, 3997/3.6=1, 4.6/215=1 H ALA 116 - HA LEU 386 lone 8 95 - 9 - 4.6/3087=2, 366/3.6=1 H ALA 116 - HA LEU 86 lone 8 95 - 8 - 4.6/3087=1 H GLN 101 - HA LEU 386 lone 7 78 - 9 - 366/3.6=1 H GLN 101 - HA LEU 86 lone 7 78 - 9 - 366/3.6=1 H LEU 89 - HA ARG 403 poor 6 63 - 10 - 1793/4.9=1 H LEU 68 - HA ARG 403 lone 6 67 - 9 - 1793/4.9=1 H LEU 89 - HA ARG 103 lone 6 63 - 9 - H LEU 68 - HA ARG 103 lone 5 67 - 8 - H ALA 116 - HA ARG 403 lone 4 61 - 6 - H ALA 116 - HA ARG 103 lone 3 61 - 6 - H GLN 59 - HA LEU 386 lone 2 60 - 4 - H GLN 59 - HA LEU 86 lone 2 60 - 4 - H SER 79 - HA ARG 103 lone 2 47 - 4 - H SER 79 - HA ARG 403 lone 2 47 - 4 - H GLN 59 - HA ARG 403 lone 2 34 - 5 - H GLN 59 - HA ARG 103 lone 2 34 - 5 - H GLY 127 - HA LEU 386 lone 1 60 - 2 - H GLY 127 - HA LEU 86 lone 1 60 - 2 - H GLY 127 - HA ARG 403 lone 1 34 - 2 - H GLY 127 - HA ARG 103 lone 1 34 - 2 - Peak 3089 from c13no.peaks (7.12, 1.00, 24.39 ppm; 3.75 A): 4 out of 4 assignments used, quality = 0.82: HZ3 TRP 72 + QD2 LEU 387 OK 35 78 - 45 - 2.4/3090=12, 215=11, ~3094=8, 4.3/192=5...(10) HZ3 TRP 72 + QD2 LEU 87 OK 35 78 - 45 - 2.4/204=12, 215=11, ~3094=8, 4.3/192=5...(10) HE3 TRP 72 + QD2 LEU 387 OK 34 99 - 34 - 2.5/215=9, 3094/2.1=8, 4.3/3090=7, 5.0/192=4...(8) HE3 TRP 72 + QD2 LEU 87 OK 34 99 - 34 - 2.5/215=9, 3094/2.1=8, 4.3/3090=7, 5.0/192=4...(8) Peak 3090 from c13no.peaks (7.39, 1.00, 24.39 ppm; 3.30 A): 4 out of 6 assignments used, quality = 0.81: HH2 TRP 72 + QD2 LEU 387 OK 48 100 - 48 - 204=16, 2.4/215=7, 2.5/192=7, 120/3.9=6...(12) HH2 TRP 72 + QD2 LEU 87 OK 48 100 - 48 - 204=16, 2.4/215=7, 2.5/192=7, 120/3.9=6...(11) QE PHE 47 + QD2 LEU 387 OK 17 65 - 26 - ~288=3, 314/3.1=3, ~296=2, 3095/2.1=2...(12) QE PHE 47 + QD2 LEU 87 OK 17 65 - 26 - ~288=3, 314/3.1=3, ~296=2, 3095/2.1=2...(12) H GLU 67 - QD2 LEU 387 lone 8 99 - 8 - 3095/2.1=1 H GLU 67 - QD2 LEU 87 lone 8 99 - 8 - 3095/2.1=1 Peak 3091 from c13no.peaks (7.58, 1.00, 24.39 ppm; 3.60 A): 2 out of 2 assignments used, quality = 0.97: H LEU 87 + QD2 LEU 387 OK 84 97 - 87 - 1106=16, 3100/2.1=15, 3096/2.1=14, 3.0/847=13...(36) H LEU 87 + QD2 LEU 87 OK 79 97 - 82 - 4.6=48, 3100/2.1=14, 3096/2.1=14, 3.0/847=14...(23) Peak 3092 from c13no.peaks (7.74, 1.00, 24.39 ppm; 4.96 A): 6 out of 10 assignments used, quality = 0.84: H GLU 90 + QD2 LEU 387 OK 45 100 - 45 - 405/5.0=12, 407/3.9=11, 7.7/3093=6, 408/6.3=6...(12) H GLU 90 + QD2 LEU 87 OK 40 100 - 41 - 405/5.0=12, 407/3.9=10, 408/6.3=5, 404/7.5=4...(10) H ALA 63 + QD2 LEU 387 OK 21 93 - 23 - 4.8/3110=4, 906/2.1=3, 6.0/1599=3, 3.6/3124=3...(7) H ALA 63 + QD2 LEU 87 OK 20 93 - 22 - 4.8/3110=4, 906/2.1=3, 6.0/1599=3, 3.6/3124=3...(7) H ALA 117 + QD2 LEU 387 OK 12 87 - 14 - 1298/6.6=4, 367/5.0=3, 412/7.4=1, 1297/6.6=1 H ALA 117 + QD2 LEU 87 OK 11 87 - 13 - 1298/6.6=3, 367/5.0=2, 1297/6.6=1, 412/7.5=1 H HIS 51 - QD2 LEU 387 lone 2 89 - 3 - H HIS 51 - QD2 LEU 87 lone 2 89 - 3 - H THR 56 - QD2 LEU 387 lone 1 68 - 2 - H THR 56 - QD2 LEU 87 lone 1 68 - 2 - Peak 3093 from c13no.peaks (8.97, 1.00, 24.39 ppm; 4.37 A): 2 out of 2 assignments used, quality = 0.99: H VAL 88 + QD2 LEU 87 OK 91 97 - 94 - 5.0=68, 3098/2.1=18, 3107/3.1=16, 3.6/847=16...(26) H VAL 88 + QD2 LEU 387 OK 85 97 - 88 - 3098/2.1=17, 3.6/847=15, 3107/3.1=14, 3102/2.1=14...(28) Peak 3094 from c13no.peaks (7.14, 0.74, 27.63 ppm; 4.42 A): 0 out of 2 assignments used, low quality = 0.41: HE3 TRP 72 - QD1 LEU 387 OK 23 57 - 41 - ~215=8, ~3089=7, 3089/2.1=6, 4.3/205=6...(10) HE3 TRP 72 - QD1 LEU 87 OK 23 57 - 40 - ~215=8, ~3089=7, 3089/2.1=6, 4.3/205=6...(10) Peak 3095 from c13no.peaks (7.39, 0.74, 27.63 ppm; 4.35 A): 5 out of 10 assignments used, quality = 0.98: HH2 TRP 72 + QD1 LEU 387 OK 64 97 - 66 - 3090/2.1=15, 4.3/3094=12, 205=11, 120/3.9=10...(18) HH2 TRP 72 + QD1 LEU 87 OK 63 97 - 65 - 3090/2.1=15, 4.3/3094=12, 205=11, 120/3.9=10...(18) HZ2 TRP 72 + QD1 LEU 387 OK 47 76 - 62 - 5.0/3094=10, ~3090=9, ~204=9, 2.5/205=9...(22) HZ2 TRP 72 + QD1 LEU 87 OK 47 76 - 62 - 5.0/3094=10, ~3090=9, ~204=9, 2.5/205=9...(20) QE PHE 47 + QD1 LEU 387 OK 45 85 - 53 - 314/3.1=6, ~288=6, 3090/2.1=5, 95/6.3=5...(16) QE PHE 47 - QD1 LEU 87 OK 45 85 - 53 - 314/3.1=6, ~288=6, 3090/2.1=5, 95/6.2=5...(16) H GLU 67 - QD1 LEU 387 OK 26 100 - 26 - 3090/2.1=2, 4.0/2427=2, 957=2, 3164/6.6=1...(7) H GLU 67 - QD1 LEU 87 OK 25 100 - 25 - 3090/2.1=2, 4.0/2427=2, 957=2, 3164/6.6=1...(7) H ILE 100 - QD1 LEU 387 lone 7 68 - 10 - 4.9/2724=3 H ILE 100 - QD1 LEU 87 lone 7 68 - 10 - 4.9/2724=3 Peak 3096 from c13no.peaks (7.57, 0.74, 27.63 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.99: H LEU 87 + QD1 LEU 387 OK 90 100 - 90 - 3091/2.1=19, 3100/2.1=17, 3106/3.1=12, 3108/3.1=12...(39) H LEU 87 + QD1 LEU 87 OK 88 100 - 88 - 4.6=58, 3091/2.1=18, 3100/2.1=16, 1110/3.1=9...(27) H ARG 46 - QD1 LEU 387 poor 8 60 - 13 - 3.6/3123=2, 671=1, 4.6/690=1, 4.6/1946=1 H ARG 46 - QD1 LEU 87 poor 8 60 - 13 - 3.6/3123=2, 671=1, 4.6/690=1 Peak 3097 from c13no.peaks (8.03, 0.74, 27.63 ppm; 4.69 A): 8 out of 10 assignments used, quality = 0.91: H LEU 84 + QD1 LEU 387 OK 58 89 - 65 - 3.0/3123=12, 3.3/322=7, ~3124=6, ~3128=6...(22) H LEU 84 + QD1 LEU 87 OK 56 89 - 64 - 3.0/3123=11, 3.3/322=6, ~3124=6, 1080=6...(22) H ARG 78 + QD1 LEU 387 OK 13 100 - 13 - 300/6.3=2, 7.6/1008=1 H ARG 78 + QD1 LEU 87 OK 13 100 - 13 - 300/6.3=1, 361/6.7=1 H ARG 108 + QD1 LEU 387 OK 12 93 - 13 - 1246/3.1=4, 1246/7.0=1 H ARG 108 + QD1 LEU 87 OK 12 93 - 13 - 1246/3.1=4, 1246/7.3=1 H CYS 49 + QD1 LEU 387 OK 10 100 - 10 - 4.6/748=2 H CYS 49 + QD1 LEU 87 OK 10 100 - 10 - 4.6/748=2 H ARG 124 - QD1 LEU 387 lone 2 60 - 4 - H ARG 124 - QD1 LEU 87 lone 2 60 - 4 - Peak 3098 from c13no.peaks (8.97, 0.74, 27.63 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.99: H VAL 88 + QD1 LEU 87 OK 93 97 - 96 - 5.0=78, 3093/2.1=20, 3107/3.1=17, 3102/2.1=17...(28) H VAL 88 + QD1 LEU 387 OK 89 97 - 91 - 3093/2.1=19, 3102/2.1=16, 3107/3.1=15, 3104/3.1=14...(33) Peak 3099 from c13no.peaks (7.20, 1.81, 26.98 ppm; 4.34 A): 4 out of 6 assignments used, quality = 0.98: H LEU 86 + HG LEU 387 OK 76 100 - 76 - 4.5/3100=12, 359/5.1=11, 1097/2.1=11, 1092/3.0=10...(32) H LEU 86 + HG LEU 87 OK 70 100 - 70 - 7.7=18, 4.5/3100=11, 1097/2.1=10, 1092/3.0=9...(19) HZ PHE 47 + HG LEU 387 OK 50 92 - 54 - 288/3.0=9, 296=8, 290/3.0=7, 321/5.6=6...(16) HZ PHE 47 + HG LEU 87 OK 49 92 - 54 - 288/3.0=9, 296=8, 290/3.0=7, 321/5.4=7...(16) HD1 TRP 72 - HG LEU 87 OK 29 87 - 33 - 52/4.3=4, 225/7.6=4, 8.3/3132=4, 3103/3.0=3...(15) HD1 TRP 72 - HG LEU 387 OK 29 87 - 33 - 52/4.3=4, 8.3/3132=4, 225/8.0=3, 3103/3.0=3...(13) Peak 3100 from c13no.peaks (7.57, 1.81, 26.98 ppm; 3.81 A): 2 out of 4 assignments used, quality = 0.97: H LEU 87 + HG LEU 387 OK 86 100 - 86 - 3091/2.1=18, 3096/2.1=16, 3106/3.0=12, 3108/3.0=12...(38) H LEU 87 + HG LEU 87 OK 80 100 - 80 - 5.2=39, 3091/2.1=17, 3096/2.1=16, 1110/3.0=9...(23) H ARG 46 - HG LEU 387 lone 4 60 - 6 - 3.6/3128=2, 3096/2.1=1 H ARG 46 - HG LEU 87 lone 4 60 - 6 - 3.6/3128=1, 3096/2.1=1 Peak 3101 from c13no.peaks (7.82, 1.81, 26.98 ppm; 5.00 A): 0 out of 8 assignments used, low quality = 0.00: H GLU 114 - HG LEU 387 lone 9 95 - 10 - 1279/2.1=3, 1278/7.5=1 H ALA 61 - HG LEU 387 poor 9 65 - 14 - ~1599=4, ~1598=3, ~1606=3, 7.2/3125=2 H GLU 114 - HG LEU 87 lone 9 95 - 9 - 1279/2.1=3, 1278/7.4=1 H ALA 61 - HG LEU 87 poor 9 65 - 14 - ~1599=4, ~1598=3, ~1606=3, 7.2/3125=2 H ARG 123 - HG LEU 387 lone 3 96 - 3 - H ARG 123 - HG LEU 87 lone 3 96 - 3 - H LEU 118 - HG LEU 87 lone 2 89 - 2 - H LEU 118 - HG LEU 387 lone 2 89 - 2 - Peak 3102 from c13no.peaks (8.97, 1.81, 26.98 ppm; 5.00 A): 2 out of 2 assignments used, quality = 0.99: H VAL 88 + HG LEU 87 OK 94 97 - 97 - 5.4=81, 3093/2.1=23, 3098/2.1=22, 3107/3.0=20...(25) H VAL 88 + HG LEU 387 OK 89 97 - 91 - 3093/2.1=21, 3098/2.1=21, 3107/3.0=18, 3104/3.0=17...(33) Peak 3103 from c13no.peaks (7.20, 1.69, 42.26 ppm; 4.97 A): 4 out of 6 assignments used, quality = 1.00: H LEU 86 + HB3 LEU 87 OK 84 100 - 85 - 6.8=39, 359/4.0=18, 362/4.4=14, 1092/1.8=13...(25) H LEU 86 + HB3 LEU 387 OK 83 100 - 83 - 359/4.0=19, 362/4.6=15, 4.5/3108=14, 1092/1.8=14...(27) HZ PHE 47 + HB3 LEU 387 OK 64 92 - 70 - 288=12, 321/4.6=11, 2.2/314=10, 290/1.8=10...(22) HZ PHE 47 + HB3 LEU 87 OK 64 92 - 69 - 288=12, 321/4.4=11, 2.2/314=10, 290/1.8=10...(22) HD1 TRP 72 - HB3 LEU 87 OK 40 87 - 46 - 225/6.5=8, 52/3.0=7, ~250=7, 3105/1.8=4...(16) HD1 TRP 72 - HB3 LEU 387 OK 39 87 - 45 - 225/6.7=8, 52/3.0=7, ~250=7, 363/4.0=4...(16) Peak 3104 from c13no.peaks (8.96, 1.69, 42.26 ppm; 4.48 A): 2 out of 2 assignments used, quality = 1.00: H VAL 88 + HB3 LEU 87 OK 100 100 - 100 - 4.4=100 H VAL 88 + HB3 LEU 387 OK 85 100 - 85 - 3107/1.8=19, 364/4.0=17, 3093/3.1=15, 3098/3.1=14...(24) Peak 3105 from c13no.peaks (7.20, 2.33, 42.26 ppm; 4.79 A): 4 out of 6 assignments used, quality = 0.99: H LEU 86 + HB2 LEU 387 OK 84 96 - 87 - 359/4.0=17, 4.5/3106=14, 362/4.6=13, 1092=13...(36) H LEU 86 + HB2 LEU 87 OK 80 96 - 84 - 6.8=35, 359/4.0=16, 362/4.4=12, 1097/3.1=10...(30) HZ PHE 47 + HB2 LEU 387 OK 50 78 - 64 - 288/1.8=10, 321/4.6=9, 290=8, ~314=7...(23) HZ PHE 47 + HB2 LEU 87 OK 50 78 - 64 - 288/1.8=10, 321/4.4=9, 290=8, ~314=7...(23) HD1 TRP 72 - HB2 LEU 87 OK 31 71 - 44 - ~250=6, 225/6.5=6, 52/3.0=5, 3103/1.8=4...(17) HD1 TRP 72 - HB2 LEU 387 OK 30 71 - 43 - ~250=6, 225/6.7=6, 52/3.0=5, 3103/1.8=4...(17) Peak 3106 from c13no.peaks (7.58, 2.33, 42.26 ppm; 4.07 A): 2 out of 2 assignments used, quality = 1.00: H LEU 87 + HB2 LEU 87 OK 97 97 - 100 - 4.0=100 H LEU 87 + HB2 LEU 387 OK 89 97 - 92 - 3108/1.8=17, 3091/3.1=17, 3100/3.0=16, 3096/3.1=14...(42) Peak 3107 from c13no.peaks (8.96, 2.33, 42.26 ppm; 4.34 A): 2 out of 2 assignments used, quality = 1.00: H VAL 88 + HB2 LEU 87 OK 98 100 - 98 - 4.4=92, 3093/3.1=15, 364/4.0=14, 3098/3.1=14...(26) H VAL 88 + HB2 LEU 387 OK 88 100 - 88 - 3104/1.8=17, 364/4.0=16, 3093/3.1=14, 3098/3.1=14...(33) Peak 3108 from c13no.peaks (7.58, 1.69, 42.26 ppm; 4.13 A): 2 out of 2 assignments used, quality = 0.99: H LEU 87 + HB3 LEU 87 OK 97 97 - 100 - 4.0=100 H LEU 87 + HB3 LEU 387 OK 85 97 - 88 - 3106/1.8=19, 3091/3.1=18, 3100/3.0=16, 3096/3.1=15...(30) Peak 3109 from c13no.peaks (0.74, 1.00, 24.39 ppm; 2.60 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + QD2 LEU 87 OK 100 100 - 100 - 2.1=100 QD1 LEU 87 + QD2 LEU 387 OK 57 100 - 57 - 3116=10, 2.1/3127=5, 3.9/847=5, 3126/2.1=4...(24) QD1 LEU 84 - QD2 LEU 387 OK 28 100 - 28 - 2.3/3114=3, 2995/2.1=3, 4.0/3124=2, 2.1/3111=2...(13) QD1 LEU 84 - QD2 LEU 87 OK 27 100 - 27 - 2.3/3114=3, 2995/2.1=3, 4.0/3124=2, 2.1/3111=2...(13) QD2 LEU 89 - QD2 LEU 387 OK 21 100 - 21 - 8.4/3116=2, 8.4/847=2, ~3129=2, 4.8/3092=2...(10) QD2 LEU 89 - QD2 LEU 87 OK 16 100 - 16 - 8.4/847=2, 3184/8.4=2, 856/8.3=1, 4.8/3092=1...(8) QD1 LEU 65 - QD2 LEU 387 OK 13 96 - 13 - 2362=2, 2.1/2372=1 QD1 LEU 65 - QD2 LEU 87 OK 12 96 - 13 - 2362=2, 2.1/2372=1 QD2 LEU 45 - QD2 LEU 387 lone 6 96 - 6 - QD2 LEU 45 - QD2 LEU 87 lone 6 96 - 6 - ?HB3 LEU 73 - QD2 LEU 387 lone 6 95 - 6 - ?HB3 LEU 73 - QD2 LEU 87 lone 5 95 - 5 - Peak 3110 from c13no.peaks (0.27, 1.00, 24.39 ppm; 3.13 A): 4 out of 8 assignments used, quality = 0.87: QD1 LEU 73 + QD2 LEU 387 OK 54 99 - 55 - 2.1/3134=14, 3115/2.1=11, ~3133=7, ~3132=6...(12) QD1 LEU 73 + QD2 LEU 87 OK 54 99 - 54 - 2.1/3134=14, 3115/2.1=11, ~3133=7, ~3132=6...(13) QD2 LEU 62 + QD2 LEU 387 OK 23 96 - 24 - 3115/2.1=5, 3125/2.1=2, 3130/3.1=2, 1124/5.0=2...(9) QD2 LEU 62 + QD2 LEU 87 OK 22 96 - 23 - 3115/2.1=5, 3125/2.1=2, 3130/3.1=2, 1124/5.0=2...(7) HB3 ARG 44 - QD2 LEU 387 poor 9 81 - 11 - 3115/2.1=2 HB3 ARG 44 - QD2 LEU 87 poor 8 81 - 10 - 3115/2.1=2 ?HB3 LEU 73 - QD2 LEU 87 lone 0 39 - 1 - ?HB3 LEU 73 - QD2 LEU 387 lone 0 39 - 1 - Peak 3111 from c13no.peaks (1.80, 1.00, 24.39 ppm; 3.04 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 87 + QD2 LEU 87 OK 100 100 - 100 - 2.1=100 HG LEU 87 + QD2 LEU 387 OK 64 100 - 64 - 2.1/3116=10, 3127=9, 4.3/847=6, 3126/2.1=6...(23) HG LEU 86 - QD2 LEU 387 OK 37 100 - 37 - 5.4/3091=4, 3076/4.8=4, 2.9/3114=3, ~3049=3...(20) HG LEU 86 - QD2 LEU 87 OK 32 100 - 32 - 8.1=5, 5.4/3091=4, 2.9/3114=3, 5.0/1097=3...(14) HG LEU 84 - QD2 LEU 387 OK 27 92 - 30 - 2.5/3114=4, 2992/2.1=4, 3.7/3124=4, 2.1/3109=3...(11) HG LEU 84 - QD2 LEU 87 OK 26 92 - 29 - 2.5/3114=4, 2992/2.1=3, 3.7/3124=3, 2.1/3109=3...(11) HG3 PRO 112 - QD2 LEU 387 OK 13 87 - 15 - 3776/2.1=3, 3778/6.6=2 HG3 PRO 112 - QD2 LEU 87 OK 12 87 - 14 - 3776/2.1=3, 3778/6.6=2 HB3 ARG 74 - QD2 LEU 387 poor 10 99 - 10 - 7.0/3134=2, 7.0/3110=1, 3121/2.1=1 HB3 ARG 74 - QD2 LEU 87 lone 10 99 - 10 - 7.0/3134=2, 7.0/3110=1, 3121/2.1=1 HB ILE 100 - QD2 LEU 387 lone 8 97 - 8 - ~2724=1 HB ILE 100 - QD2 LEU 87 lone 7 97 - 7 - ~2724=1 HB3 GLU 41 - QD2 LEU 387 lone 5 99 - 5 - HB3 GLU 41 - QD2 LEU 87 lone 5 99 - 5 - HG2 ARG 123 - QD2 LEU 387 lone 2 87 - 3 - HG2 ARG 123 - QD2 LEU 87 lone 2 87 - 3 - QB ARG 48 - QD2 LEU 387 lone 2 81 - 3 - QB ARG 48 - QD2 LEU 87 lone 2 81 - 3 - HG2 ARG 103 - QD2 LEU 87 lone 2 60 - 3 - HG2 ARG 103 - QD2 LEU 387 lone 2 60 - 3 - HB3 ARG 124 - QD2 LEU 387 lone 1 100 - 1 - HB3 ARG 124 - QD2 LEU 87 lone 1 100 - 1 - HB3 GLU 53 - QD2 LEU 387 lone 1 95 - 1 - HB3 GLU 53 - QD2 LEU 87 lone 1 95 - 1 - Peak 3113 from c13no.peaks (2.33, 1.00, 24.39 ppm; 3.52 A): 2 out of 16 assignments used, quality = 1.00: HB2 LEU 87 + QD2 LEU 87 OK 100 100 - 100 - 3.1=100 HB2 LEU 87 + QD2 LEU 387 OK 82 100 - 82 - 3.0/847=13, 354=12, 4.0/3091=10, 3122/2.1=10...(34) HB VAL 88 - QD2 LEU 387 OK 41 100 - 41 - 4.0/3093=8, 3160/5.0=5, 3122/2.1=5, 6.0/847=4...(19) HB VAL 88 - QD2 LEU 87 OK 36 100 - 36 - 7.3=11, 4.0/3093=8, 6.0/847=4, 3122/2.1=4...(11) HG2 GLU 41 - QD2 LEU 387 lone 5 97 - 5 - HG2 GLU 41 - QD2 LEU 87 lone 5 97 - 5 - HB2 PRO 126 - QD2 LEU 387 lone 5 93 - 5 - HB2 PRO 126 - QD2 LEU 87 lone 4 93 - 5 - QG GLU 99 - QD2 LEU 387 lone 3 96 - 3 - QG GLU 99 - QD2 LEU 87 lone 3 96 - 3 - HG3 GLU 60 - QD2 LEU 387 lone 1 63 - 2 - 6.4/1599=1 HG3 GLU 60 - QD2 LEU 87 lone 1 63 - 2 - 6.4/1599=1 QG GLU 125 - QD2 LEU 387 lone 1 78 - 1 - QG GLU 125 - QD2 LEU 87 lone 1 78 - 1 - QB GLN 107 - QD2 LEU 87 lone 1 65 - 1 - QB GLN 107 - QD2 LEU 387 lone 1 65 - 1 - Peak 3114 from c13no.peaks (1.76, 1.00, 24.39 ppm; 3.08 A): 4 out of 30 assignments used, quality = 0.93: QB LEU 84 + QD2 LEU 387 OK 54 100 - 54 - 322/2.1=5, 3011/4.8=5, 2.5/3124=5, 3001/3.1=4...(25) QB LEU 84 + QD2 LEU 87 OK 51 100 - 51 - 3011/4.6=5, 322/2.1=5, 2.5/3124=5, 3001/3.1=4...(23) HB2 LEU 86 + QD2 LEU 387 OK 47 98 - 48 - 4.1/3091=7, 3084/4.8=4, 3.2/1097=4, 3117/2.1=4...(23) HB2 LEU 86 + QD2 LEU 87 OK 43 98 - 44 - 6.6=10, 4.1/3091=7, 3.2/1097=4, 5.4/847=4...(16) HB2 LEU 62 - QD2 LEU 387 OK 15 100 - 15 - 3.1/3110=3, ~3115=1, 3117/2.1=1, 3.0/3124=1...(6) HB2 LEU 62 - QD2 LEU 87 OK 15 100 - 15 - 3.1/3110=3, ~3115=1, 3117/2.1=1, 3.0/3124=1...(6) QE MET 83 - QD2 LEU 387 OK 14 87 - 16 - 1636/2.1=4, 3.3/2961=2, 2937/3134=2, 4.2/2960=1 QE MET 83 - QD2 LEU 87 OK 14 87 - 16 - 1636/2.1=4, 3.3/2961=2, 2937/3134=2, 4.2/2960=1 HG LEU 89 - QD2 LEU 387 OK 11 73 - 15 - 2.1/3109=3, 5.5/3092=2, 3174/2.1=2, 3129/3.1=1 HB2 LEU 45 - QD2 LEU 387 OK 10 100 - 10 - 3.0/3124=1 HB2 LEU 45 - QD2 LEU 87 OK 10 100 - 10 - 3.0/3124=1 HG LEU 89 - QD2 LEU 87 poor 8 73 - 11 - 2.1/3109=2, 5.5/3092=2, 3174/2.1=1 HG2 ARG 70 - QD2 LEU 387 lone 5 97 - 6 - 2574/2.1=2 HG2 ARG 70 - QD2 LEU 87 lone 5 97 - 5 - 2574/2.1=2 HG2 ARG 78 - QD2 LEU 387 lone 4 95 - 4 - HG2 ARG 78 - QD2 LEU 87 lone 4 95 - 4 - QD LYS 80 - QD2 LEU 387 lone 3 93 - 3 - QD LYS 80 - QD2 LEU 87 lone 3 93 - 3 - HG3 ARG 123 - QD2 LEU 87 lone 2 100 - 2 - HG3 ARG 123 - QD2 LEU 387 lone 2 100 - 2 - HB2 ARG 108 - QD2 LEU 87 lone 2 99 - 2 - HB2 ARG 108 - QD2 LEU 387 lone 2 99 - 2 - HG3 ARG 103 - QD2 LEU 87 lone 2 96 - 2 - HG3 ARG 103 - QD2 LEU 387 lone 2 96 - 2 - HG3 PRO 109 - QD2 LEU 387 lone 2 99 - 2 - HG3 PRO 109 - QD2 LEU 87 lone 2 99 - 2 - QB ARG 48 - QD2 LEU 387 lone 2 65 - 3 - QB ARG 48 - QD2 LEU 87 lone 2 65 - 3 - ?HB3 LEU 73 - QD2 LEU 387 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 87 lone 0 28 - 0 - Peak 3115 from c13no.peaks (0.27, 0.74, 27.63 ppm; 2.92 A): 4 out of 8 assignments used, quality = 0.85: QD1 LEU 73 + QD1 LEU 387 OK 51 99 - 51 - 2.1/3133=10, 3110/2.1=9, 1918=7, ~3134=6...(12) QD1 LEU 73 + QD1 LEU 87 OK 50 99 - 51 - 2.1/3133=10, 3110/2.1=9, 1918=7, ~3134=6...(11) QD2 LEU 62 + QD1 LEU 387 OK 21 96 - 22 - 3110/2.1=4, 3125/2.1=2, 3130/3.1=1, 1124/5.0=1 QD2 LEU 62 + QD1 LEU 87 OK 21 96 - 22 - 3110/2.1=4, 3125/2.1=2, 3130/3.1=1, 1124/5.0=1 HB3 ARG 44 - QD1 LEU 387 poor 8 81 - 10 - 3110/2.1=1 HB3 ARG 44 - QD1 LEU 87 lone 8 81 - 10 - 3110/2.1=1 ?HB3 LEU 73 - QD1 LEU 87 lone 0 39 - 1 - ?HB3 LEU 73 - QD1 LEU 387 lone 0 39 - 1 - Peak 3116 from c13no.peaks (1.00, 0.74, 27.63 ppm; 2.91 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 87 + QD1 LEU 87 OK 100 100 - 100 - 2.1=100 QD2 LEU 87 + QD1 LEU 387 OK 65 100 - 66 - 3109=10, 3127/2.1=7, 847/3.9=6, 2.1/3126=5...(27) ?HB3 LEU 73 - QD1 LEU 387 OK 17 100 - 17 - 1933=3, 3127/2.1=2, 354/3.1=2, 349/3.9=2...(6) ?HB3 LEU 73 - QD1 LEU 87 OK 16 100 - 16 - 1933=2, 3127/2.1=2, 354/3.1=2, 1106/4.6=2...(6) HG LEU 65 - QD1 LEU 387 poor 10 63 - 15 - 2.1/2373=2, 3.0/179=1, 2363=1 HG LEU 65 - QD1 LEU 87 poor 9 63 - 15 - 2.1/2373=2, 2363=1, 3.0/179=1 QG2 VAL 119 - QD1 LEU 387 lone 2 78 - 2 - QG2 VAL 119 - QD1 LEU 87 lone 2 78 - 2 - Peak 3117 from c13no.peaks (1.76, 0.74, 27.63 ppm; 3.12 A): 4 out of 30 assignments used, quality = 0.95: QB LEU 84 + QD1 LEU 387 OK 60 100 - 60 - 322=7, 2.5/3123=7, 3114/2.1=5, 3011/4.8=5...(23) QB LEU 84 + QD1 LEU 87 OK 57 100 - 57 - 322=7, 2.5/3123=6, 3011/4.6=5, 3114/2.1=5...(22) HB2 LEU 86 + QD1 LEU 387 OK 49 98 - 50 - 4.1/3096=6, 3.1/3049=5, 3114/2.1=4, 3084/4.8=4...(25) HB2 LEU 86 + QD1 LEU 87 OK 45 98 - 46 - 6.6=11, 4.1/3096=6, 3114/2.1=4, 3.1/3049=4...(15) QE MET 83 - QD1 LEU 387 OK 21 87 - 24 - 1636=5, 5.9/3097=2, 2937/3133=2, 3.3/2954=2...(10) QE MET 83 - QD1 LEU 87 OK 20 87 - 24 - 1636=5, 5.9/3097=2, 2937/3133=2, 3.3/2954=2...(10) HB2 LEU 62 - QD1 LEU 387 OK 17 100 - 17 - 3.1/3115=3, 3.0/3123=2, 3114/2.1=1, ~3110=1 HB2 LEU 62 - QD1 LEU 87 OK 16 100 - 17 - 3.1/3115=3, 3.0/3123=2, 3114/2.1=1, ~3110=1 HG LEU 89 - QD1 LEU 387 OK 13 73 - 18 - 3174=2, 3.0/3169=2, 3.0/370=1, ~3109=1...(8) HB2 LEU 45 - QD1 LEU 387 OK 13 100 - 12 - 3.0/3123=2, 1.8/1946=1 HB2 LEU 45 - QD1 LEU 87 OK 12 100 - 12 - 3.0/3123=2, 1.8/1946=1 HG2 ARG 70 - QD1 LEU 387 OK 10 97 - 11 - 2574=2, 1.8/2572=1, 2.5/2573=1, 3.0/2570=1 HG2 ARG 70 - QD1 LEU 87 OK 10 97 - 11 - 2574=2, 1.8/2572=1, 2.5/2573=1 HG LEU 89 - QD1 LEU 87 OK 10 73 - 14 - 3174=2, 3.0/3169=1, 3.0/370=1, 3.7/365=1 QD LYS 80 - QD1 LEU 387 lone 6 93 - 6 - QD LYS 80 - QD1 LEU 87 lone 5 93 - 6 - HG2 ARG 78 - QD1 LEU 387 lone 5 95 - 5 - HG2 ARG 78 - QD1 LEU 87 lone 5 95 - 5 - HB2 ARG 108 - QD1 LEU 87 lone 3 99 - 3 - HB2 ARG 108 - QD1 LEU 387 lone 3 99 - 3 - HG3 PRO 109 - QD1 LEU 387 lone 3 99 - 3 - HG3 PRO 109 - QD1 LEU 87 lone 3 99 - 3 - QB ARG 48 - QD1 LEU 387 lone 3 65 - 4 - QB ARG 48 - QD1 LEU 87 lone 3 65 - 4 - HG3 ARG 123 - QD1 LEU 87 lone 2 100 - 2 - HG3 ARG 123 - QD1 LEU 387 lone 2 100 - 2 - HG3 ARG 103 - QD1 LEU 87 lone 2 96 - 2 - HG3 ARG 103 - QD1 LEU 387 lone 2 96 - 2 - ?HB3 LEU 73 - QD1 LEU 387 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 87 lone 0 28 - 0 - Peak 3121 from c13no.peaks (1.80, 0.74, 27.63 ppm; 3.09 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 87 + QD1 LEU 87 OK 100 100 - 100 - 2.1=100 HG LEU 87 + QD1 LEU 387 OK 68 100 - 68 - 2.1/3116=10, 3126=9, 3127/2.1=8, 3.0/3122=6...(26) HG LEU 86 - QD1 LEU 387 OK 40 100 - 40 - 2.1/3049=7, 5.4/3096=4, 3076/4.8=4, 3111/2.1=3...(23) HG LEU 86 - QD1 LEU 87 OK 34 100 - 34 - 8.1=6, 2.1/3049=5, 3076/4.6=4, 3111/2.1=3...(17) HG LEU 84 - QD1 LEU 387 OK 33 92 - 36 - 2992=6, 3.7/3123=5, 2.5/322=4, 5.3/3097=2...(13) HG LEU 84 - QD1 LEU 87 OK 32 92 - 35 - 2992=5, 3.7/3123=4, 2.5/322=4, 5.3/3097=2...(13) HG3 PRO 112 - QD1 LEU 387 OK 17 87 - 20 - 3776=4, 3778/6.6=2, 2.3/3793=2, 2.3/3795=1...(7) HG3 PRO 112 - QD1 LEU 87 OK 17 87 - 19 - 3776=3, 3778/6.6=2, 2.3/3793=2, 2.3/3795=1...(7) HB3 ARG 74 - QD1 LEU 387 OK 15 99 - 15 - 7.0/3133=2, 7.0/3115=1, 4.5/2680=1, 4.5/2683=1 HB3 ARG 74 - QD1 LEU 87 OK 15 99 - 15 - 7.0/3133=2, 7.0/3115=1, 4.5/2680=1 HB ILE 100 - QD1 LEU 387 poor 10 97 - 10 - 3.2/2724=2 HB ILE 100 - QD1 LEU 87 lone 9 97 - 10 - 3.2/2724=2 HB3 GLU 41 - QD1 LEU 387 lone 6 99 - 5 - HB3 GLU 41 - QD1 LEU 87 lone 5 99 - 5 - QB ARG 48 - QD1 LEU 387 lone 3 81 - 4 - QB ARG 48 - QD1 LEU 87 lone 3 81 - 4 - HG2 ARG 123 - QD1 LEU 387 lone 3 87 - 3 - HG2 ARG 123 - QD1 LEU 87 lone 3 87 - 3 - HG2 ARG 103 - QD1 LEU 387 lone 2 60 - 3 - HG2 ARG 103 - QD1 LEU 87 lone 2 60 - 3 - HB3 ARG 124 - QD1 LEU 387 lone 2 100 - 2 - HB3 ARG 124 - QD1 LEU 87 lone 2 100 - 2 - HB3 GLU 53 - QD1 LEU 387 lone 1 95 - 1 - HB3 GLU 53 - QD1 LEU 87 lone 1 95 - 1 - Peak 3122 from c13no.peaks (2.33, 0.74, 27.63 ppm; 3.47 A): 2 out of 14 assignments used, quality = 1.00: HB2 LEU 87 + QD1 LEU 87 OK 99 99 - 100 - 3.1=100 HB2 LEU 87 + QD1 LEU 387 OK 80 99 - 80 - 353=9, 354/2.1=9, 3.1/3116=9, 4.0/3096=8...(35) HB VAL 88 - QD1 LEU 387 OK 39 97 - 40 - 4.0/3098=7, 3160/5.0=5, 3113/2.1=4, 6.0/843=3...(18) HB VAL 88 - QD1 LEU 87 OK 33 97 - 34 - 7.3=11, 4.0/3098=8, 3113/2.1=4, 1110/4.6=3...(10) HG2 GLU 41 - QD1 LEU 387 lone 4 89 - 5 - HG2 GLU 41 - QD1 LEU 87 lone 4 89 - 5 - HB2 PRO 126 - QD1 LEU 387 lone 4 81 - 5 - HB2 PRO 126 - QD1 LEU 87 lone 4 81 - 4 - QG GLU 99 - QD1 LEU 387 lone 3 100 - 3 - QG GLU 99 - QD1 LEU 87 lone 3 100 - 3 - HG3 GLU 60 - QD1 LEU 387 lone 2 81 - 2 - HG3 GLU 60 - QD1 LEU 87 lone 2 81 - 2 - QG GLU 125 - QD1 LEU 387 lone 1 60 - 1 - QG GLU 125 - QD1 LEU 87 lone 1 60 - 1 - Peak 3123 from c13no.peaks (3.76, 0.74, 27.63 ppm; 3.38 A): 6 out of 14 assignments used, quality = 0.88: HA LEU 84 + QD1 LEU 387 OK 54 100 - 54 - 318=8, 3124/2.1=7, 3017/4.8=6, 2.5/322=5...(17) HA LEU 84 + QD1 LEU 87 OK 51 100 - 51 - 318=7, 3124/2.1=6, 3017/4.6=6, 3.0/3097=5...(15) HA LEU 45 + QD1 LEU 387 OK 16 100 - 16 - 3124/2.1=2, 750=2, 3128/2.1=1, 3.0/1946=1...(6) HA LEU 45 + QD1 LEU 87 OK 16 100 - 16 - 3124/2.1=2, 750=2, 3128/2.1=1, 1956/4.6=1...(6) HA LEU 62 + QD1 LEU 387 OK 14 81 - 17 - 4.0/3115=3, 3124/2.1=2, 750=1, 4.6/1598=1...(7) HA LEU 62 + QD1 LEU 87 OK 14 81 - 17 - 4.0/3115=3, 3124/2.1=2, 750=1, 4.6/1598=1...(7) HA3 GLY 94 - QD1 LEU 387 lone 8 100 - 8 - HA3 GLY 94 - QD1 LEU 87 lone 7 100 - 7 - HA LEU 93 - QD1 LEU 387 lone 6 99 - 6 - HA LEU 93 - QD1 LEU 87 lone 6 99 - 6 - HA2 GLY 94 - QD1 LEU 387 lone 4 63 - 7 - HA2 GLY 94 - QD1 LEU 87 lone 4 63 - 7 - HD3 PRO 126 - QD1 LEU 387 lone 1 63 - 2 - HD3 PRO 126 - QD1 LEU 87 lone 1 63 - 2 - Peak 3124 from c13no.peaks (3.76, 1.00, 24.39 ppm; 4.07 A): 6 out of 14 assignments used, quality = 0.94: HA LEU 84 + QD2 LEU 387 OK 65 100 - 65 - 3123/2.1=11, 3017/4.8=9, 3128/2.1=8, 3020/5.0=8...(24) HA LEU 84 + QD2 LEU 87 OK 61 100 - 62 - 3123/2.1=11, 3017/4.6=9, 3020/5.0=7, 3128/2.1=7...(22) HA LEU 45 + QD2 LEU 387 OK 19 100 - 19 - 3123/2.1=3, 3128/2.1=2, 1956/4.8=2, 7.0/679=1...(8) HA LEU 45 + QD2 LEU 87 OK 19 100 - 19 - 3123/2.1=3, 3128/2.1=2, 1956/4.6=2, 7.0/679=1...(7) HA LEU 62 + QD2 LEU 387 OK 18 81 - 23 - 4.0/3110=4, 3123/2.1=3, 3.6/3092=3, 4.6/1599=3...(7) HA LEU 62 + QD2 LEU 87 OK 18 81 - 22 - 4.0/3110=4, 3123/2.1=3, 3.6/3092=3, 4.6/1599=3...(7) HA3 GLY 94 - QD2 LEU 387 lone 10 100 - 10 - 3123/2.1=2, 4.9/847=1, 3128/2.1=1, ~1174=1 HA3 GLY 94 - QD2 LEU 87 lone 9 100 - 9 - 3123/2.1=2, 4.9/847=1, 3128/2.1=1 HA2 GLY 94 - QD2 LEU 387 lone 6 63 - 9 - 4.9/847=1, ~3123=1, ~1174=1 HA LEU 93 - QD2 LEU 387 lone 5 99 - 5 - 3123/2.1=1 HA2 GLY 94 - QD2 LEU 87 lone 5 63 - 8 - 4.9/847=1, ~3123=1 HA LEU 93 - QD2 LEU 87 lone 5 99 - 5 - 3123/2.1=1 HD3 PRO 126 - QD2 LEU 387 lone 2 63 - 3 - HD3 PRO 126 - QD2 LEU 87 lone 2 63 - 3 - Peak 3125 from c13no.peaks (0.27, 1.81, 26.98 ppm; 4.51 A): 3 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HG LEU 387 OK 78 99 - 79 - 2.1/3132=19, ~3134=16, 3115/2.1=16, 3110/2.1=16...(22) QD1 LEU 73 + HG LEU 87 OK 77 99 - 78 - 2.1/3132=18, ~3134=16, 3115/2.1=15, 3110/2.1=15...(21) QD2 LEU 62 + HG LEU 387 OK 37 96 - 39 - 3115/2.1=7, 3110/2.1=6, 3130/3.0=4, 1124/5.6=3...(15) QD2 LEU 62 - HG LEU 87 OK 36 96 - 38 - 3115/2.1=7, 3110/2.1=6, 3130/3.0=4, 1124/5.4=3...(15) HB3 ARG 44 - HG LEU 387 OK 14 81 - 18 - 3115/2.1=3, 3110/2.1=2, 3130/3.0=2, 1103/5.1=2...(6) HB3 ARG 44 - HG LEU 87 OK 13 81 - 16 - 3115/2.1=2, 3110/2.1=2, 3130/3.0=2, 1103/5.2=2...(6) ?HB3 LEU 73 - HG LEU 387 lone 0 39 - 1 - ?HB3 LEU 73 - HG LEU 87 lone 0 39 - 1 - Peak 3126 from c13no.peaks (0.74, 1.81, 26.98 ppm; 3.17 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 87 + HG LEU 87 OK 100 100 - 100 - 2.1=100 QD1 LEU 87 + HG LEU 387 OK 69 100 - 69 - 3116/2.1=10, 2.1/3127=8, 3121=8, 3122/3.0=6...(26) QD1 LEU 84 - HG LEU 387 OK 40 100 - 40 - 2995=4, 2.3/321=4, 3109/2.1=4, 4.0/3128=3...(19) QD1 LEU 84 - HG LEU 87 OK 37 100 - 37 - 2995=4, 2.3/321=4, 3109/2.1=4, 4.0/3128=3...(18) QD2 LEU 89 - HG LEU 387 OK 23 100 - 23 - ~3129=3, 3109/2.1=3, 353/3.0=2, 7.4/3102=2...(11) QD2 LEU 89 - HG LEU 87 OK 18 100 - 18 - ~3129=2, 3109/2.1=2, 7.4/3102=2, 353/3.0=2...(6) QD1 LEU 65 - HG LEU 387 OK 14 96 - 15 - 2362/2.1=2, 2.1/3127=1 QD1 LEU 65 - HG LEU 87 OK 14 96 - 14 - 2362/2.1=2, 2.1/3127=1 QD2 LEU 45 - HG LEU 387 lone 8 96 - 8 - QD2 LEU 45 - HG LEU 87 lone 7 96 - 7 - ?HB3 LEU 73 - HG LEU 387 lone 7 95 - 7 - ?HB3 LEU 73 - HG LEU 87 lone 6 95 - 6 - Peak 3127 from c13no.peaks (1.00, 1.81, 26.98 ppm; 3.74 A): 2 out of 8 assignments used, quality = 1.00: QD2 LEU 87 + HG LEU 87 OK 100 100 - 100 - 2.1=100 QD2 LEU 87 + HG LEU 387 OK 79 100 - 79 - 3116/2.1=13, 847/4.3=10, 4.6/3100=9, 354/3.0=9...(26) ?HB3 LEU 73 - HG LEU 387 OK 18 100 - 18 - 1933/2.1=4, 354/3.0=3, 1106/5.1=2, 349/4.3=2 ?HB3 LEU 73 - HG LEU 87 OK 17 100 - 17 - 1933/2.1=4, 354/3.0=3, 349/4.3=2, 1106/5.2=2...(6) HG LEU 65 - HG LEU 387 OK 11 63 - 17 - 3116/2.1=2, 2.1/3126=2, 354/3.0=1, ~2362=1...(8) HG LEU 65 - HG LEU 87 OK 11 63 - 17 - 3116/2.1=2, 2.1/3126=2, 354/3.0=1, ~2362=1...(8) QG2 VAL 119 - HG LEU 387 lone 2 78 - 3 - QG2 VAL 119 - HG LEU 87 lone 2 78 - 3 - Peak 3128 from c13no.peaks (3.77, 1.81, 26.98 ppm; 4.53 A): 3 out of 14 assignments used, quality = 0.92: HA LEU 84 + HG LEU 387 OK 70 100 - 70 - 3123/2.1=12, 3124/2.1=11, 3017/5.1=10, 3020/5.6=9...(22) HA LEU 84 + HG LEU 87 OK 66 100 - 67 - 3123/2.1=12, 3124/2.1=10, 3017/5.2=10, 3020/5.4=9...(18) HA LEU 45 + HG LEU 387 OK 20 100 - 20 - 3123/2.1=4, 3124/2.1=3, 1956/5.1=2, 3131/3.0=2...(6) HA LEU 45 - HG LEU 87 OK 20 100 - 19 - 3123/2.1=4, 3124/2.1=3, 1956/5.2=2, 3131/3.0=2...(6) HA LEU 62 - HG LEU 387 OK 19 92 - 21 - 4.0/3125=4, 3123/2.1=3, 3124/2.1=3, 6.4/3101=3...(9) HA LEU 62 - HG LEU 87 OK 19 92 - 20 - 4.0/3125=4, 3123/2.1=3, 3124/2.1=3, 6.4/3101=3...(9) HA3 GLY 94 - HG LEU 387 OK 11 98 - 11 - 3123/2.1=2, 3124/2.1=2, 4.9/840=2, ~1174=1 HA3 GLY 94 - HG LEU 87 OK 11 98 - 11 - 3123/2.1=2, 3124/2.1=2, 4.9/840=2, ~1174=1 HA2 GLY 94 - HG LEU 387 poor 8 78 - 10 - 4.9/840=2, ~1174=1, ~3123=1, ~3124=1...(6) HA2 GLY 94 - HG LEU 87 lone 8 78 - 10 - 4.9/840=2, ~3123=1, ~1174=1, ~3124=1 HA LEU 93 - HG LEU 387 lone 6 93 - 6 - 3123/2.1=1 HA LEU 93 - HG LEU 87 lone 5 93 - 6 - 3123/2.1=1 HA LYS 80 - HG LEU 387 lone 5 73 - 7 - 2861/2.1=2, ~2860=1, ~2849=1, 3131/3.0=1 HA LYS 80 - HG LEU 87 lone 5 73 - 7 - 2861/2.1=1, ~2860=1, ~2849=1, 3131/3.0=1 Peak 3129 from c13no.peaks (1.72, 2.33, 42.26 ppm; 3.48 A): 0 out of 16 assignments used, low quality = 0.37: HG LEU 89 - HB2 LEU 387 OK 24 97 - 25 - 2.1/353=3, 1119/4.6=3, 3174/3.1=2, 5.2/1130=2...(10) HG LEU 89 - HB2 LEU 87 OK 17 97 - 18 - 1119/4.4=3, 2.1/353=3, 3174/3.1=2, ~837=2...(6) HB3 ARG 108 - HB2 LEU 87 lone 5 97 - 5 - 3.9/1246=2 HB3 ARG 108 - HB2 LEU 387 lone 5 97 - 5 - 3.9/1246=2 QD LYS 80 - HB2 LEU 387 lone 5 81 - 6 - 2.5/2882=2 QD LYS 80 - HB2 LEU 87 lone 5 81 - 6 - 2.5/2882=2 HG2 ARG 70 - HB2 LEU 387 lone 4 73 - 5 - 2574/3.1=1 HG2 ARG 70 - HB2 LEU 87 lone 3 73 - 5 - 2574/3.1=1 HB2 ARG 78 - HB2 LEU 87 lone 3 87 - 4 - HB2 ARG 78 - HB2 LEU 387 lone 3 87 - 4 - HG3 ARG 103 - HB2 LEU 87 lone 2 76 - 3 - HG3 PRO 109 - HB2 LEU 87 lone 2 63 - 3 - HG3 ARG 103 - HB2 LEU 387 lone 2 76 - 2 - HG3 PRO 109 - HB2 LEU 387 lone 2 63 - 3 - ?HB3 LEU 73 - HB2 LEU 387 lone 0 32 - 0 - ?HB3 LEU 73 - HB2 LEU 87 lone 0 32 - 0 - Peak 3130 from c13no.peaks (0.28, 2.33, 42.26 ppm; 5.21 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HB2 LEU 387 OK 84 100 - 84 - ~3134=16, 3115/3.1=15, ~3133=15, 3110/3.1=15...(31) QD1 LEU 73 + HB2 LEU 87 OK 83 100 - 83 - ~3134=16, 3115/3.1=15, ~3133=15, 3110/3.1=15...(28) QD2 LEU 62 + HB2 LEU 387 OK 52 99 - 53 - 3115/3.1=6, 3110/3.1=6, 3125/3.0=6, 1124/4.6=5...(21) QD2 LEU 62 + HB2 LEU 87 OK 51 99 - 52 - 3115/3.1=6, 3110/3.1=6, 1124/4.4=6, 3125/3.0=6...(20) HB3 ARG 44 - HB2 LEU 387 OK 22 92 - 24 - 1103/4.0=3, 3115/3.1=2, 3110/3.1=2, 3125/3.0=2...(9) HB3 ARG 44 - HB2 LEU 87 OK 22 92 - 23 - 1103/4.0=3, 3115/3.1=2, 3110/3.1=2, 1124/4.4=2...(9) ?HB3 LEU 73 - HB2 LEU 387 lone 1 39 - 2 - ?HB3 LEU 73 - HB2 LEU 87 lone 1 39 - 2 - Peak 3131 from c13no.peaks (3.77, 2.33, 42.26 ppm; 4.41 A): 4 out of 20 assignments used, quality = 0.92: HA LEU 84 + HB2 LEU 387 OK 66 97 - 68 - 3017/4.0=12, 3020/4.6=10, 3.6/1084=10, 3123/3.1=9...(22) HA LEU 84 + HB2 LEU 87 OK 63 97 - 65 - 3017/4.0=12, 3020/4.4=10, 3123/3.1=9, 3.6/1084=8...(22) HA LEU 62 + HB2 LEU 87 OK 20 99 - 21 - 4.0/3130=3, 4.6/1606=3, 3123/3.1=2, 3124/3.1=2...(6) HA LEU 62 + HB2 LEU 387 OK 20 99 - 21 - 4.0/3130=3, 4.6/1606=3, 3123/3.1=2, 3124/3.1=2...(6) HA LEU 45 - HB2 LEU 387 OK 20 97 - 20 - 3123/3.1=3, 1956/4.0=3, 3124/3.1=2, 3128/3.0=2...(6) HA LEU 45 - HB2 LEU 87 OK 20 97 - 20 - 3123/3.1=3, 1956/4.0=2, 3124/3.1=2, 3128/3.0=2...(6) HA3 GLY 94 - HB2 LEU 387 OK 12 90 - 14 - 3.0/1174=2, 4.9/350=2, 3123/3.1=1, 3128/3.0=1...(7) HA3 GLY 94 - HB2 LEU 87 OK 12 90 - 13 - 3.0/1174=2, 4.9/350=2, 3123/3.1=1, 8.6/1165=1...(7) HA2 GLY 94 - HB2 LEU 387 OK 12 92 - 13 - 3.0/1174=2, 4.9/350=2, 8.6/1165=1, ~434=1 HA2 GLY 94 - HB2 LEU 87 OK 11 92 - 12 - 3.0/1174=2, 4.9/350=2, 8.6/1165=1, ~434=1 HA LYS 80 - HB2 LEU 87 OK 10 89 - 12 - 3.9/2882=2, 4.4/3129=2, 2861/3.1=1 HA LYS 80 - HB2 LEU 387 OK 10 89 - 12 - 3.9/2882=2, 4.4/3129=2, 2861/3.1=2 HA ARG 66 - HB2 LEU 387 poor 9 65 - 14 - 2429/6.4=3, ~2427=2, 2430/6.4=1, ~946=1 HA LEU 93 - HB2 LEU 387 poor 9 81 - 11 - 6.3/1165=2, 6.1/142=2, 3.6/1174=2 HA LEU 93 - HB2 LEU 87 poor 9 81 - 11 - 6.3/1165=2, 6.1/142=2, 3.6/1174=1 HA ARG 66 - HB2 LEU 87 poor 9 65 - 13 - 2429/6.9=2, ~2427=2, 2431/3.1=1, 2430/6.9=1 HA GLU 113 - HB2 LEU 387 lone 6 71 - 9 - 3844/6.4=2, 3821/4.6=1 HA GLU 113 - HB2 LEU 87 lone 6 71 - 8 - 3821/4.4=1, 3844/6.9=1 HA VAL 104 - HB2 LEU 87 lone 5 73 - 6 - 3587=2 HA VAL 104 - HB2 LEU 387 lone 5 73 - 6 - 3587=2 Peak 3132 from c13no.peaks (-0.64, 1.81, 26.98 ppm; 4.52 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HG LEU 387 OK 81 100 - 81 - 3134/2.1=24, 3133/2.1=22, 2.1/3125=11, ~3115=11...(25) QD2 LEU 73 + HG LEU 87 OK 80 100 - 80 - 3134/2.1=24, 3133/2.1=22, 2.1/3125=11, ~3115=11...(24) Peak 3133 from c13no.peaks (-0.64, 0.74, 27.63 ppm; 3.77 A): 2 out of 2 assignments used, quality = 0.94: QD2 LEU 73 + QD1 LEU 387 OK 76 100 - 76 - 3134/2.1=20, 2.1/3115=14, 3132/2.1=13, 1932=8...(25) QD2 LEU 73 + QD1 LEU 87 OK 75 100 - 75 - 3134/2.1=19, 2.1/3115=14, 3132/2.1=13, 1932=8...(24) Peak 3134 from c13no.peaks (-0.64, 1.00, 24.39 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 73 + QD2 LEU 387 OK 67 100 - 67 - 3133/2.1=14, 2.1/3110=12, 3132/2.1=10, 1780=7...(27) QD2 LEU 73 + QD2 LEU 87 OK 66 100 - 67 - 3133/2.1=14, 2.1/3110=12, 3132/2.1=10, 1780=7...(27) Peak 3135 from c13no.peaks (0.91, 2.32, 32.08 ppm; 3.51 A): 2 out of 40 assignments used, quality = 1.00: QG1 VAL 88 + HB VAL 88 OK 100 100 - 100 - 2.1=100 QG1 VAL 88 + HB VAL 388 OK 72 100 - 72 - 3136/2.1=12, 2.1/360=10, 3143=9, 677/3.0=9...(24) QG2 ILE 100 - HB VAL 388 OK 32 97 - 33 - 1610/2.1=13, 1613=4, 3.2/3477=2, 2.1/3457=2...(10) QG2 ILE 100 - HB VAL 88 OK 32 97 - 33 - 1610/2.1=12, 1613=4, 3.2/3477=2, 2.1/3457=2...(10) QD2 LEU 86 - HB VAL 388 OK 24 83 - 30 - 3052=3, 4.7/1110=3, 4.5/1092=3, 3137/2.1=2...(11) QD2 LEU 86 - HB VAL 88 OK 21 83 - 25 - 3052=3, 4.7/1110=3, 4.5/1092=2, 7.6/3160=2...(10) QG1 VAL 88 - HB2 PRO 426 OK 18 93 - 19 - 2.1/360=2, 3143=2, 3689/1.8=2, 677/3.0=1...(9) QG1 VAL 88 - HB2 PRO 126 OK 18 93 - 19 - 2.1/360=2, 3143=2, 3689/1.8=2, 677/3.0=1...(8) QG1 VAL 77 - HB VAL 388 OK 12 99 - 13 - 3136/2.1=2, 2.1/2777=2, 3143=1, 677/3.0=1 QG1 VAL 77 - HB VAL 88 OK 12 99 - 12 - 3136/2.1=2, 2.1/2777=2, 3143=1, 677/3.0=1 QG2 ILE 100 - HB2 PRO 426 poor 10 89 - 11 - 1613=1 QG2 ILE 100 - HB2 PRO 126 poor 10 89 - 11 - 1613=1 HB3 LEU 96 - HB VAL 388 lone 10 97 - 10 - ~1744=1, 3137/2.1=1 HB3 LEU 96 - HB VAL 88 lone 10 97 - 10 - ~1744=1, 3137/2.1=1 QG2 VAL 77 - HB VAL 388 poor 8 73 - 11 - 2777=2, 2.1/3143=1 QG2 VAL 77 - HB VAL 88 poor 8 73 - 11 - 2777=2, 2.1/3143=1 QD2 LEU 118 - HB VAL 88 lone 8 100 - 8 - 3933=1 QD2 LEU 118 - HB VAL 388 lone 8 100 - 8 - 3933=1 QD1 LEU 118 - HB VAL 88 lone 5 78 - 6 - QD1 LEU 118 - HB VAL 388 lone 5 78 - 6 - QD2 LEU 118 - HB2 PRO 426 lone 5 92 - 5 - 3933=1 QD2 LEU 118 - HB2 PRO 126 lone 5 92 - 5 - 3933=1 QG1 VAL 77 - HB2 PRO 426 lone 5 91 - 5 - QG1 VAL 77 - HB2 PRO 126 lone 4 91 - 5 - QD1 LEU 93 - HB VAL 88 lone 3 71 - 5 - 7.5/1165=1, 6.9/142=1 QD1 LEU 93 - HB VAL 388 lone 3 71 - 5 - 7.5/1165=1, 6.9/142=1 QD1 LEU 118 - HB2 PRO 426 lone 3 68 - 4 - QD1 LEU 118 - HB2 PRO 126 lone 3 68 - 4 - QG2 VAL 77 - HB2 PRO 426 lone 3 64 - 4 - ?HB3 LEU 73 - HB VAL 388 lone 3 100 - 3 - ?HB3 LEU 73 - HB VAL 88 lone 3 100 - 3 - QG2 VAL 77 - HB2 PRO 126 lone 3 64 - 4 - HB3 LEU 96 - HB2 PRO 426 lone 3 89 - 3 - QD2 LEU 86 - HB2 PRO 426 lone 3 73 - 4 - HB3 LEU 96 - HB2 PRO 126 lone 3 89 - 3 - QD2 LEU 86 - HB2 PRO 126 lone 3 73 - 4 - QD1 LEU 93 - HB2 PRO 426 lone 1 61 - 1 - QD1 LEU 93 - HB2 PRO 126 lone 1 61 - 1 - ?HB3 LEU 73 - HB2 PRO 426 lone 1 93 - 1 - ?HB3 LEU 73 - HB2 PRO 126 lone 1 93 - 1 - Peak 3136 from c13no.peaks (1.12, 0.91, 21.81 ppm; 2.86 A): 2 out of 12 assignments used, quality = 1.00: QG2 VAL 88 + QG1 VAL 88 OK 100 100 - 100 - 2.1=100 QG2 VAL 88 + QG1 VAL 388 OK 60 100 - 60 - 3137=9, 676/3.2=7, 360/2.1=7, 3161/4.0=6...(22) QG2 VAL 88 - QG1 VAL 377 lone 9 99 - 9 - 3137=1 QG2 VAL 88 - QG1 VAL 77 lone 9 99 - 9 - 3137=1 ?HB3 LEU 73 - QG1 VAL 388 lone 7 99 - 7 - 357/3.2=1, 360/2.1=1 ?HB3 LEU 73 - QG1 VAL 88 lone 7 99 - 7 - 357/3.2=1, 360/2.1=1 QG1 VAL 119 - QG1 VAL 88 lone 5 76 - 7 - QG1 VAL 119 - QG1 VAL 388 lone 5 76 - 7 - QG1 VAL 119 - QG1 VAL 377 lone 1 75 - 1 - QG1 VAL 119 - QG1 VAL 77 lone 1 75 - 1 - ?HB3 LEU 73 - QG1 VAL 377 lone 1 98 - 1 - ?HB3 LEU 73 - QG1 VAL 77 lone 1 98 - 1 - Peak 3137 from c13no.peaks (0.91, 1.11, 24.39 ppm; 2.53 A): 2 out of 20 assignments used, quality = 1.00: QG1 VAL 88 + QG2 VAL 88 OK 100 100 - 100 - 2.1=100 QG1 VAL 88 + QG2 VAL 388 OK 51 100 - 51 - 3136=10, 3.2/676=5, 2.1/360=5, 3.9/3161=5...(19) QG2 ILE 100 - QG2 VAL 388 OK 20 97 - 21 - 1610=9, 1613/2.1=1, 3.2/3144=1 QG2 ILE 100 - QG2 VAL 88 OK 19 97 - 20 - 1610=9, 1613/2.1=1, 3.2/3144=1 QD2 LEU 86 - QG2 VAL 388 OK 15 83 - 18 - 4.7/1107=2, 8.6/676=2, 8.0/3136=2, 3052/2.1=1...(7) QD2 LEU 86 - QG2 VAL 88 OK 12 83 - 14 - 8.6/676=3, 4.7/1107=2, 7.6/3161=1, 827/7.9=1 QG1 VAL 77 - QG2 VAL 388 lone 7 99 - 7 - 3136=2 QG1 VAL 77 - QG2 VAL 88 lone 7 99 - 7 - 3136=2 HB3 LEU 96 - QG2 VAL 388 lone 6 97 - 6 - 3.2/1744=1 HB3 LEU 96 - QG2 VAL 88 lone 6 97 - 6 - 3.2/1744=1 QD2 LEU 118 - QG2 VAL 388 lone 5 100 - 5 - QD2 LEU 118 - QG2 VAL 88 lone 5 100 - 5 - QG2 VAL 77 - QG2 VAL 388 lone 4 73 - 5 - 2.1/3136=1 QG2 VAL 77 - QG2 VAL 88 lone 4 73 - 5 - 2.1/3136=1 ?HB3 LEU 73 - QG2 VAL 388 lone 3 100 - 3 - ?HB3 LEU 73 - QG2 VAL 88 lone 3 100 - 3 - QD1 LEU 118 - QG2 VAL 388 lone 3 78 - 4 - QD1 LEU 118 - QG2 VAL 88 lone 3 78 - 4 - QD1 LEU 93 - QG2 VAL 88 lone 2 71 - 2 - QD1 LEU 93 - QG2 VAL 388 lone 2 71 - 2 - Peak 3138 from c13no.peaks (1.74, 3.72, 67.96 ppm; 4.43 A): 6 out of 26 assignments used, quality = 0.95: HG LEU 89 + HA VAL 388 OK 49 100 - 49 - 1119/3.0=6, 3187/3.6=6, 7.1/357=5, 3176/6.1=4...(19) HG LEU 89 + HA VAL 88 OK 45 100 - 45 - 7.7=19, 3187/3.6=6, 7.1/676=6, 1119/3.0=5...(11) QB LEU 84 + HA VAL 388 OK 39 81 - 48 - 3015/3.0=10, ~3020=8, 3011/6.4=6, 3001/6.3=3...(17) QB LEU 84 + HA VAL 88 OK 37 81 - 46 - 3015/3.0=10, ~3020=8, 3011/6.3=6, 3001/6.1=4...(17) HB2 LEU 86 + HA VAL 388 OK 33 57 - 58 - 4.1/376=12, ~362=8, 3.2/3153=7, 6.8/3157=6...(24) HB2 LEU 86 + HA VAL 88 OK 32 57 - 56 - 8.5=14, 4.1/376=11, ~362=7, 3.2/3153=6...(19) HB2 LEU 62 - HA VAL 388 OK 24 87 - 28 - 3.1/3141=5, ~3148=4, ~1124=3, ~2316=3...(9) HB2 LEU 62 - HA VAL 88 OK 24 87 - 28 - 3.1/3141=5, ~3148=3, ~1124=3, ~2316=3...(9) HB2 LEU 45 - HA VAL 388 poor 9 81 - 11 - 2295/3.6=1, 368/6.1=1, 3170/6.1=1, 6.9/3141=1 HG3 PRO 109 - HA VAL 388 lone 9 93 - 10 - 2.3/3139=1, 2.3/4078=1 QD LYS 80 - HA VAL 388 lone 9 99 - 9 - ~2882=1, 2853/6.4=1 HB2 LEU 45 - HA VAL 88 poor 9 81 - 11 - 2295/3.6=1, 368/6.3=1, 3170/6.3=1 HG3 PRO 109 - HA VAL 88 lone 9 93 - 10 - 2.3/3139=1, 2.3/4078=1 QD LYS 80 - HA VAL 88 lone 9 99 - 9 - ~2882=1 HG2 ARG 70 - HA VAL 388 lone 6 97 - 6 - 2574/6.4=1, 2574/6.3=1 HG2 ARG 70 - HA VAL 88 lone 6 97 - 6 - 2574/6.4=1, 2574/6.2=1 HG3 ARG 103 - HA VAL 388 lone 5 98 - 5 - HG3 ARG 103 - HA VAL 88 lone 5 98 - 5 - HB3 ARG 108 - HA VAL 388 lone 4 71 - 6 - HB3 ARG 108 - HA VAL 88 lone 4 71 - 6 - HB2 ARG 108 - HA VAL 388 lone 2 60 - 4 - HB2 ARG 108 - HA VAL 88 lone 2 60 - 4 - HG3 ARG 123 - HA VAL 388 lone 2 87 - 2 - HG3 ARG 123 - HA VAL 88 lone 2 87 - 2 - ?HB3 LEU 73 - HA VAL 388 lone 0 30 - 1 - ?HB3 LEU 73 - HA VAL 88 lone 0 30 - 1 - Peak 3139 from c13no.peaks (1.88, 3.72, 67.96 ppm; 4.67 A): 4 out of 14 assignments used, quality = 0.93: QB ARG 66 + HA VAL 388 OK 61 85 - 72 - 2448/3.0=13, 2425/3.2=11, ~3162=8, ~2411=7...(24) QB ARG 66 + HA VAL 88 OK 60 85 - 71 - 2448/3.0=13, 2425/3.2=11, ~3162=8, ~2411=7...(24) HB3 PRO 112 + HA VAL 388 OK 34 63 - 54 - ~3149=12, ~3778=9, ~3788=8, ~1116=6...(19) HB3 PRO 112 + HA VAL 88 OK 34 63 - 54 - ~3149=12, ~3778=9, ~3788=8, ~1116=6...(19) QB ALA 61 - HA VAL 388 OK 17 95 - 18 - 6.0/3141=3, 1599/6.3=2, 1606/6.3=2, 1606/3.0=2...(7) QB ALA 61 - HA VAL 88 OK 17 95 - 18 - 6.0/3141=3, 1599/6.2=2, 1606/6.1=2, 1606/3.0=2...(7) HB3 PRO 109 - HA VAL 388 OK 11 99 - 11 - 1.8/4078=1, 3685/3.2=1 HB3 PRO 109 - HA VAL 88 OK 10 99 - 10 - 1.8/4078=1, 3685/3.2=1 HG LEU 96 - HA VAL 388 OK 10 99 - 10 - ~1744=2, ~3319=2, ~1748=1 HG LEU 96 - HA VAL 88 OK 10 99 - 10 - ~1744=2, ~3319=2, ~1748=1 HB2 LYS 80 - HA VAL 388 lone 7 99 - 7 - ~2882=1 HB2 LYS 80 - HA VAL 88 lone 7 99 - 7 - ~2882=1 HB2 ARG 124 - HA VAL 388 lone 2 89 - 2 - HB2 ARG 124 - HA VAL 88 lone 2 89 - 2 - Peak 3140 from c13no.peaks (0.59, 3.72, 67.96 ppm; 4.87 A): 2 out of 6 assignments used, quality = 0.55: QD2 LEU 65 + HA VAL 388 OK 33 97 - 34 - 5.8/3139=4, 793/5.3=3, ~2364=3, 2371/6.1=2...(17) QD2 LEU 65 + HA VAL 88 OK 32 97 - 34 - 5.8/3139=4, 793/5.4=3, ~2364=3, 2409/3158=2...(17) HG2 ARG 44 - HA VAL 388 poor 10 89 - 11 - 2.9/3141=3, ~3148=2, ~1124=1, 291/88=1 HG2 ARG 44 - HA VAL 88 poor 10 89 - 11 - 2.9/3141=3, ~3148=1, ~1124=1, 291/88=1 ?HB3 LEU 73 - HA VAL 88 lone 2 82 - 2 - ?HB3 LEU 73 - HA VAL 388 lone 2 82 - 2 - Peak 3141 from c13no.peaks (0.30, 3.72, 67.96 ppm; 5.12 A): 4 out of 8 assignments used, quality = 0.93: QD2 LEU 62 + HA VAL 388 OK 51 97 - 53 - 3148/3.2=10, 2316/3.0=6, 1133/3.6=5, 2262/3.2=5...(20) QD2 LEU 62 + HA VAL 88 OK 50 97 - 52 - 3148/3.2=9, 2316/3.0=6, 2262/3.2=5, 1133/3.6=5...(20) QD1 LEU 73 + HA VAL 388 OK 46 90 - 50 - 3148/3.2=8, 1927/6.4=7, 1124/3.0=7, 1133/3.6=4...(17) QD1 LEU 73 + HA VAL 88 OK 45 90 - 50 - 3148/3.2=8, 1927/6.3=7, 1124/3.0=7, 3115/6.2=4...(15) HB3 ARG 44 - HA VAL 388 OK 21 100 - 21 - 2.9/3140=4, 3148/3.2=3, 1124/3.0=2, 1133/3.6=2...(6) HB3 ARG 44 - HA VAL 88 OK 20 100 - 20 - 2.9/3140=4, 3148/3.2=3, 1124/3.0=2, 1103/6.3=2...(6) ?HB3 LEU 73 - HA VAL 388 lone 1 42 - 2 - ?HB3 LEU 73 - HA VAL 88 lone 1 42 - 1 - Peak 3142 from c13no.peaks (2.32, 1.11, 24.39 ppm; 2.97 A): 2 out of 14 assignments used, quality = 1.00: HB VAL 88 + QG2 VAL 88 OK 100 100 - 100 - 2.1=100 HB VAL 88 + QG2 VAL 388 OK 60 100 - 61 - 360=9, 2.1/3136=9, 3.0/676=8, 4.0/3161=7...(22) HB2 LEU 87 - QG2 VAL 388 OK 37 100 - 37 - 4.4/3161=6, 3107/4.0=5, 4.0/1107=4, 3143/2.1=3...(17) HB2 LEU 87 - QG2 VAL 88 OK 32 100 - 32 - 6.9=8, 4.4/3161=6, 4.0/1107=4, 6.1/676=3...(10) HB2 PRO 126 - QG2 VAL 388 OK 13 97 - 13 - 360=2, 3143/2.1=1, 3.0/676=1 HB2 PRO 126 - QG2 VAL 88 OK 13 97 - 13 - 360=2, 3143/2.1=1, 3.0/676=1 QG GLU 99 - QG2 VAL 388 lone 6 90 - 6 - 6.6/1610=2 QG GLU 99 - QG2 VAL 88 lone 5 90 - 6 - 6.6/1610=2 HG2 GLU 41 - QG2 VAL 388 lone 2 99 - 2 - HG2 GLU 41 - QG2 VAL 88 lone 2 99 - 2 - QG GLU 125 - QG2 VAL 388 lone 2 87 - 3 - QG GLU 125 - QG2 VAL 88 lone 2 87 - 3 - QB GLN 107 - QG2 VAL 388 lone 2 76 - 2 - QB GLN 107 - QG2 VAL 88 lone 2 76 - 2 - Peak 3143 from c13no.peaks (2.33, 0.91, 21.81 ppm; 2.92 A): 2 out of 28 assignments used, quality = 1.00: HB VAL 88 + QG1 VAL 88 OK 99 99 - 100 - 2.1=100 HB VAL 88 + QG1 VAL 388 OK 55 99 - 55 - 2.1/3136=9, 360/2.1=7, 3.0/677=6, 4.0/2768=5...(21) HB2 LEU 87 - QG1 VAL 388 OK 33 100 - 33 - 3107/4.0=5, 4.4/2768=4, 3142/2.1=4, 356/3.2=2...(15) HB2 LEU 87 - QG1 VAL 88 OK 27 100 - 27 - 6.9=8, 3107/3.9=6, 3142/2.1=3, 356/3.2=2...(7) HB2 PRO 126 - QG1 VAL 388 OK 11 87 - 13 - 360/2.1=2, 1.8/3689=1, 3135=1 HB2 PRO 126 - QG1 VAL 88 OK 11 87 - 13 - 360/2.1=2, 1.8/3689=1, 3135=1 HB VAL 88 - QG1 VAL 377 lone 8 99 - 8 - 2.1/3136=1, 2777/2.1=1 HB VAL 88 - QG1 VAL 77 lone 8 99 - 8 - 2.1/3136=1, 2777/2.1=1 QG GLU 99 - QG1 VAL 388 lone 5 99 - 5 - QG GLU 99 - QG1 VAL 88 lone 5 99 - 5 - HB2 LEU 87 - QG1 VAL 77 lone 4 100 - 4 - HB2 LEU 87 - QG1 VAL 377 lone 4 100 - 4 - HB2 PRO 126 - QG1 VAL 377 lone 3 86 - 3 - HB2 PRO 126 - QG1 VAL 77 lone 3 86 - 3 - QG GLU 99 - QG1 VAL 377 lone 3 98 - 3 - QG GLU 99 - QG1 VAL 77 lone 2 98 - 2 - HG2 GLU 41 - QG1 VAL 388 lone 2 93 - 2 - HG3 GLU 60 - QG1 VAL 377 lone 2 73 - 3 - 2777/2.1=1 HG2 GLU 41 - QG1 VAL 88 lone 2 93 - 2 - QG GLU 125 - QG1 VAL 388 lone 2 68 - 3 - HG3 GLU 60 - QG1 VAL 77 lone 2 73 - 3 - 2777/2.1=1 QG GLU 125 - QG1 VAL 88 lone 2 68 - 3 - HG3 GLU 60 - QG1 VAL 388 lone 1 73 - 1 - HG3 GLU 60 - QG1 VAL 88 lone 1 73 - 1 - HG2 GLU 41 - QG1 VAL 377 lone 1 93 - 1 - HG2 GLU 41 - QG1 VAL 77 lone 1 93 - 1 - QG GLU 125 - QG1 VAL 377 lone 1 67 - 1 - QG GLU 125 - QG1 VAL 77 lone 1 67 - 1 - Peak 3144 from c13no.peaks (1.60, 1.11, 24.39 ppm; 3.52 A): 4 out of 18 assignments used, quality = 0.85: QG ARG 66 + QG2 VAL 388 OK 51 99 - 52 - 2.1/2425=11, 2411=10, 4.3/3162=8, 3.3/2429=7...(13) QG ARG 66 + QG2 VAL 88 OK 50 99 - 51 - 2.1/2425=10, 2411=10, 4.3/3162=8, 3.3/2429=7...(13) HG12 ILE 100 + QG2 VAL 388 OK 21 78 - 26 - 3.2/1610=10, 3477/2.1=2, ~3475=2, ~1613=1...(8) HG12 ILE 100 + QG2 VAL 88 OK 20 78 - 26 - 3.2/1610=10, 3477/2.1=2, ~3475=2, ~1613=1...(7) QB ALA 95 - QG2 VAL 388 lone 7 95 - 7 - QB ALA 95 - QG2 VAL 88 lone 7 95 - 7 - QB ALA 43 - QG2 VAL 388 lone 6 97 - 6 - QG ARG 74 - QG2 VAL 388 lone 6 95 - 6 - 6.4/3148=2 QB ALA 43 - QG2 VAL 88 lone 6 97 - 6 - 1653/6.5=1 QG ARG 74 - QG2 VAL 88 lone 6 95 - 6 - 6.4/3148=2 QG ARG 48 - QG2 VAL 388 lone 5 85 - 6 - 6.9/3165=3, 8.8/316=1 QG ARG 48 - QG2 VAL 88 lone 5 85 - 6 - 6.9/3165=3, 8.8/316=1 HG LEU 45 - QG2 VAL 388 lone 3 90 - 3 - HG2 LYS 80 - QG2 VAL 388 lone 3 76 - 4 - ~2882=1 HG2 LYS 80 - QG2 VAL 88 lone 3 76 - 4 - ~2882=1 HG LEU 45 - QG2 VAL 88 lone 3 90 - 3 - ?HB3 LEU 73 - QG2 VAL 388 lone 0 48 - 0 - ?HB3 LEU 73 - QG2 VAL 88 lone 0 48 - 0 - Peak 3145 from c13no.peaks (1.85, 1.11, 24.39 ppm; 3.18 A): 4 out of 18 assignments used, quality = 0.84: QB ARG 66 + QG2 VAL 388 OK 49 95 - 52 - 2425=10, 3.3/3162=8, 2.5/2429=8, 3147/2.1=7...(14) QB ARG 66 + QG2 VAL 88 OK 49 95 - 51 - 2425=10, 3.3/3162=8, 2.5/2429=7, 3147/2.1=7...(13) HG3 PRO 112 + QG2 VAL 388 OK 22 68 - 32 - 1.8/3149=15, 3778=6, 3777/2.1=2, ~3789=2...(8) HG3 PRO 112 + QG2 VAL 88 OK 21 68 - 31 - 1.8/3149=15, 3778=6, 3777/2.1=2, ~3789=2...(8) HG LEU 96 - QG2 VAL 388 lone 7 68 - 10 - 2.1/1744=2, 2.1/3319=1, 3147/2.1=1 HG LEU 96 - QG2 VAL 88 lone 7 68 - 10 - 2.1/1744=2, 2.1/3319=1, 3147/2.1=1 HG2 GLN 91 - QG2 VAL 88 lone 6 97 - 6 - 4.9/1160=3, 3147/2.1=1 HG2 GLN 91 - QG2 VAL 388 lone 5 97 - 6 - 4.9/1160=2, 3147/2.1=1 HG LEU 84 - QG2 VAL 388 lone 5 60 - 9 - 5.2/1089=4, ~3001=1, ~2998=1 HG LEU 84 - QG2 VAL 88 lone 5 60 - 9 - 5.2/1089=3, ~3001=1, ~2998=1 HB2 LYS 80 - QG2 VAL 388 lone 3 71 - 4 - HB2 LYS 80 - QG2 VAL 88 lone 3 71 - 4 - HB2 LEU 122 - QG2 VAL 88 lone 2 100 - 2 - HB2 LEU 122 - QG2 VAL 388 lone 2 100 - 2 - HG2 ARG 103 - QG2 VAL 388 lone 2 92 - 2 - HG2 ARG 103 - QG2 VAL 88 lone 2 92 - 2 - HG2 ARG 123 - QG2 VAL 88 lone 1 68 - 1 - HG2 ARG 123 - QG2 VAL 388 lone 1 68 - 1 - Peak 3146 from c13no.peaks (1.97, 0.91, 21.81 ppm; 3.20 A): 10 out of 56 assignments used, quality = 0.87: QB GLU 76 + QG1 VAL 77 OK 36 77 - 46 - 5.8=17, 3.4/2770=6, 4.0/2763=5, 2.5/2779=5...(14) QB GLU 76 + QG1 VAL 377 OK 29 77 - 37 - 3.4/2770=5, ~1741=4, 2.5/2779=4, 4.0/2763=4...(17) QG PRO 75 + QG1 VAL 77 OK 18 86 - 21 - 8.0=6, 4.8/2770=4, 3.5/2694=2, 8.4/672=2...(8) QG PRO 75 + QG1 VAL 377 OK 15 86 - 18 - 4.8/2770=4, 3.5/2694=2, ~1735=2, 2719/6.8=2...(9) HB2 LEU 65 + QG1 VAL 388 OK 15 78 - 19 - 4.6/2767=5, 1.8/2364=3, ~3140=2, 2365=2 HB3 PRO 126 + QG1 VAL 388 OK 14 95 - 15 - 3689=2, 1.8/3143=1, 4078/3.2=1, 1061/2.1=1...(7) HB2 LEU 65 + QG1 VAL 88 OK 14 78 - 18 - 4.6/2767=5, 1.8/2364=3, ~3140=2, 5.8/3147=2 HB2 PRO 109 + QG1 VAL 377 OK 14 77 - 19 - 3689=2, 1.8/3685=2, 2.3/3681=2, 3.0/3675=1...(7) HB3 PRO 126 + QG1 VAL 88 OK 14 95 - 15 - 3689=2, 1.8/3143=1, 4078/3.2=1, 1061/2.1=1...(7) HB2 PRO 109 + QG1 VAL 77 OK 14 77 - 18 - 1.8/3685=2, 3689=2, 2.3/3681=2, 3.0/3675=1...(6) QB ARG 123 - QG1 VAL 377 lone 7 99 - 7 - QB ARG 123 - QG1 VAL 77 lone 7 99 - 7 - QB ARG 70 - QG1 VAL 388 lone 7 97 - 7 - ~992=2 HB3 GLN 101 - QG1 VAL 377 lone 7 86 - 8 - ~2777=2, 2.9/2779=1 HB2 PRO 109 - QG1 VAL 388 lone 7 78 - 8 - HB3 GLN 101 - QG1 VAL 77 lone 7 86 - 8 - ~2777=2, 2.9/2779=1 QB ARG 70 - QG1 VAL 88 lone 6 97 - 7 - ~992=2 HB2 PRO 109 - QG1 VAL 88 lone 6 78 - 8 - HB3 GLN 101 - QG1 VAL 388 lone 5 87 - 6 - QB ARG 70 - QG1 VAL 377 lone 5 97 - 5 - HB3 GLN 101 - QG1 VAL 88 lone 5 87 - 5 - QB ARG 70 - QG1 VAL 77 lone 5 97 - 5 - HB3 PRO 126 - QG1 VAL 377 lone 4 94 - 4 - HB3 PRO 126 - QG1 VAL 77 lone 4 94 - 4 - HB2 ARG 103 - QG1 VAL 377 lone 3 65 - 5 - HB2 ARG 103 - QG1 VAL 77 lone 3 65 - 5 - QB GLU 76 - QG1 VAL 388 lone 3 78 - 4 - QB GLU 76 - QG1 VAL 88 lone 3 78 - 3 - HG LEU 93 - QG1 VAL 388 lone 3 63 - 4 - 7.9/2769=1 QG PRO 75 - QG1 VAL 388 lone 3 87 - 3 - HG LEU 93 - QG1 VAL 88 lone 2 63 - 4 - 7.9/2769=1 QG PRO 75 - QG1 VAL 88 lone 2 87 - 3 - HB3 PRO 98 - QG1 VAL 377 lone 2 82 - 3 - HB3 PRO 98 - QG1 VAL 388 lone 2 83 - 3 - HB3 PRO 98 - QG1 VAL 77 lone 2 82 - 3 - HB3 PRO 98 - QG1 VAL 88 lone 2 83 - 3 - HB VAL 104 - QG1 VAL 388 lone 2 100 - 2 - HB VAL 104 - QG1 VAL 88 lone 2 100 - 2 - HB2 LEU 65 - QG1 VAL 377 lone 2 77 - 3 - HB2 LEU 65 - QG1 VAL 77 lone 2 77 - 3 - HB VAL 104 - QG1 VAL 377 lone 2 100 - 2 - HB VAL 104 - QG1 VAL 77 lone 2 100 - 2 - HB2 ARG 103 - QG1 VAL 388 lone 2 65 - 3 - HB2 GLU 53 - QG1 VAL 377 lone 2 99 - 2 - HB2 GLU 53 - QG1 VAL 77 lone 2 99 - 2 - HB2 ARG 103 - QG1 VAL 88 lone 2 65 - 3 - HG LEU 93 - QG1 VAL 377 lone 1 62 - 2 - HG LEU 93 - QG1 VAL 77 lone 1 62 - 2 - QB ARG 123 - QG1 VAL 388 lone 1 100 - 1 - QB ARG 123 - QG1 VAL 88 lone 1 100 - 1 - HB2 GLU 53 - QG1 VAL 388 lone 1 100 - 1 - HB2 GLU 53 - QG1 VAL 88 lone 1 100 - 1 - HB3 GLU 81 - QG1 VAL 77 lone 1 59 - 1 - HB3 GLU 81 - QG1 VAL 377 lone 1 59 - 1 - HB3 GLU 81 - QG1 VAL 388 lone 0 60 - 1 - HB3 GLU 81 - QG1 VAL 88 lone 0 60 - 1 - Peak 3147 from c13no.peaks (1.86, 0.91, 21.81 ppm; 3.19 A): 4 out of 28 assignments used, quality = 0.81: QB ARG 66 + QG1 VAL 388 OK 51 100 - 51 - 2425/2.1=9, 3.3/2767=8, 2426=6, 2448/4.0=5...(18) QB ARG 66 + QG1 VAL 88 OK 50 100 - 50 - 2425/2.1=8, 3.3/2767=8, 2426=6, 2448/3.9=5...(15) HB3 PRO 109 + QG1 VAL 77 OK 11 57 - 19 - 1.8/3689=2, 2.3/3681=2, 3685=1, 3.0/3675=1...(7) HB3 PRO 109 + QG1 VAL 377 OK 11 57 - 19 - 1.8/3689=2, 2.3/3681=2, 3685=1, 3.0/3675=1...(6) HG LEU 96 - QG1 VAL 388 lone 8 87 - 9 - ~1744=1, 3145/2.1=1 HG LEU 96 - QG1 VAL 88 lone 8 87 - 9 - ~1744=1, 3145/2.1=1 HG2 GLN 91 - QG1 VAL 88 lone 7 87 - 9 - 4.9/2769=4, 4.9/1159=2 HG2 GLN 91 - QG1 VAL 388 lone 7 87 - 8 - 4.9/2769=4, 4.9/1159=2 QB ARG 66 - QG1 VAL 377 lone 7 99 - 7 - QB ARG 66 - QG1 VAL 77 lone 6 99 - 6 - HB2 LYS 80 - QG1 VAL 377 lone 5 88 - 5 - 1033/7.0=1 HB2 LYS 80 - QG1 VAL 77 lone 4 88 - 5 - 1033/7.2=1 HB3 PRO 109 - QG1 VAL 388 lone 4 57 - 7 - HB3 PRO 109 - QG1 VAL 88 lone 4 57 - 7 - HB2 LYS 80 - QG1 VAL 388 lone 4 89 - 4 - HB2 LYS 80 - QG1 VAL 88 lone 3 89 - 4 - HG2 ARG 103 - QG1 VAL 377 lone 3 75 - 4 - HG2 ARG 103 - QG1 VAL 77 lone 3 75 - 4 - HB2 LEU 122 - QG1 VAL 377 lone 3 98 - 3 - HG LEU 96 - QG1 VAL 377 lone 3 86 - 3 - HG LEU 96 - QG1 VAL 77 lone 3 86 - 3 - HB2 LEU 122 - QG1 VAL 77 lone 3 98 - 3 - HG2 ARG 103 - QG1 VAL 388 lone 2 76 - 2 - HB2 LEU 122 - QG1 VAL 388 lone 2 99 - 2 - HB2 LEU 122 - QG1 VAL 88 lone 2 99 - 2 - HG2 ARG 103 - QG1 VAL 88 lone 2 76 - 2 - HG2 GLN 91 - QG1 VAL 377 lone 1 86 - 2 - HG2 GLN 91 - QG1 VAL 77 lone 1 86 - 2 - Peak 3148 from c13no.peaks (0.29, 1.11, 24.39 ppm; 3.77 A): 6 out of 8 assignments used, quality = 0.83: QD2 LEU 62 + QG2 VAL 388 OK 35 100 - 35 - 2262/2.1=5, 3141/3.2=4, 1124/4.0=3, 1133/4.3=3...(15) QD2 LEU 62 + QG2 VAL 88 OK 34 100 - 34 - 2262/2.1=5, 3141/3.2=4, 1124/3.9=3, 1133/4.3=3...(14) QD1 LEU 73 + QG2 VAL 388 OK 30 99 - 31 - 3141/3.2=3, 1124/4.0=3, 1927/6.7=3, 3110/6.6=2...(11) QD1 LEU 73 + QG2 VAL 88 OK 29 99 - 29 - 1927/6.5=3, 3141/3.2=3, 1124/3.9=3, 3110/6.6=2...(10) HB3 ARG 44 + QG2 VAL 388 OK 11 99 - 11 - 3141/3.2=1, 1124/4.0=1, ~3140=1 HB3 ARG 44 + QG2 VAL 88 OK 11 99 - 11 - 3141/3.2=1, 1124/3.9=1, ~3140=1 ?HB3 LEU 73 - QG2 VAL 388 lone 0 41 - 1 - ?HB3 LEU 73 - QG2 VAL 88 lone 0 41 - 1 - Peak 3149 from c13no.peaks (2.54, 1.11, 24.39 ppm; 3.54 A): 2 out of 2 assignments used, quality = 0.66: HG2 PRO 112 + QG2 VAL 388 OK 42 100 - 43 - 1.8/3778=11, 3788=8, 3789/2.1=3, 1116/4.0=3...(15) HG2 PRO 112 + QG2 VAL 88 OK 42 100 - 42 - 1.8/3778=11, 3788=7, 3789/2.1=3, 1116/3.9=3...(15) Peak 3150 from c13no.peaks (3.10, 1.11, 24.39 ppm; 4.03 A): 6 out of 10 assignments used, quality = 0.93: HD2 ARG 66 + QG2 VAL 388 OK 44 96 - 46 - 2.5/2411=10, 3.3/2425=10, 4.6/2429=7, 6.0/3162=7...(13) HD2 ARG 66 + QG2 VAL 88 OK 44 96 - 46 - 2.5/2411=10, 3.3/2425=10, 4.6/2429=7, 6.0/3162=6...(12) HA CYS 69 + QG2 VAL 388 OK 41 92 - 44 - 3.0/2557=9, 3.0/2561=9, 2554=7, 3.6/992=6...(16) HA CYS 69 + QG2 VAL 88 OK 40 92 - 44 - 3.0/2557=9, 3.0/2561=9, 2554=7, 3.6/992=6...(15) HB2 PHE 92 + QG2 VAL 88 OK 21 100 - 21 - ~142=3, 7.1/1160=3, ~2760=2, 3168/6.0=2...(8) HB2 PHE 92 + QG2 VAL 388 OK 21 100 - 21 - ~142=3, ~2760=2, 7.1/1160=2, 473/4.3=2...(9) HE2 LYS 80 - QG2 VAL 388 lone 4 83 - 5 - HE2 LYS 80 - QG2 VAL 88 lone 4 83 - 5 - HB2 CYS 49 - QG2 VAL 388 lone 2 83 - 2 - HB2 CYS 49 - QG2 VAL 88 lone 2 83 - 2 - Peak 3151 from c13no.peaks (4.07, 1.11, 24.39 ppm; 3.66 A): 8 out of 20 assignments used, quality = 0.87: HA GLU 85 + QG2 VAL 388 OK 34 100 - 34 - 3045/4.0=10, 3.0/1089=9, 3032/2.1=5, ~1084=3...(9) HA GLU 85 + QG2 VAL 88 OK 32 100 - 33 - 3045/3.9=10, 3.0/1089=8, 3032/2.1=5, ~1084=3...(8) HA LEU 68 + QG2 VAL 388 OK 27 99 - 27 - 4.9/2554=4, 3.0/3163=4, 6.1/2557=3, 6.1/2561=3...(14) HA LEU 68 + QG2 VAL 88 OK 27 99 - 27 - 4.9/2554=4, 3.0/3163=4, 6.1/2557=3, 6.1/2561=3...(13) HA GLU 114 + QG2 VAL 388 OK 18 93 - 19 - 3881=7, 5.4/3844=2, 3882/2.1=2, 3875/4.0=1...(8) HA GLU 114 + QG2 VAL 88 OK 15 93 - 16 - 3881=5, 5.4/3844=2, 3882/2.1=2, 3875/3.9=1...(8) HA LEU 96 + QG2 VAL 388 OK 12 99 - 12 - 3.8/1744=2, 3.8/3319=1 HA LEU 96 + QG2 VAL 88 OK 12 99 - 12 - 3.8/1744=2, 3.8/3319=1 HD2 PRO 58 - QG2 VAL 388 lone 6 87 - 7 - 3.0/2139=2, 3.0/2133=1 HD2 PRO 58 - QG2 VAL 88 lone 6 87 - 6 - 3.0/2139=1, 3.0/2133=1 HA ALA 63 - QG2 VAL 388 lone 4 63 - 6 - 6.2/3148=2, 2319/3162=1, 2319/944=1 HA ALA 63 - QG2 VAL 88 lone 4 63 - 6 - 6.2/3148=2, 2319/3162=1, 2319/944=1 HA3 GLY 39 - QG2 VAL 388 lone 4 97 - 3 - HA3 GLY 39 - QG2 VAL 88 lone 3 97 - 3 - HA ALA 43 - QG2 VAL 388 lone 3 68 - 4 - 2.1/3144=1 HA ALA 43 - QG2 VAL 88 lone 2 68 - 4 - 2.1/3144=1 HA ALA 42 - QG2 VAL 388 lone 2 93 - 2 - HA ALA 42 - QG2 VAL 88 lone 2 93 - 2 - HA TYR 52 - QG2 VAL 388 lone 1 63 - 2 - HA TYR 52 - QG2 VAL 88 lone 1 63 - 2 - Peak 3152 from c13no.peaks (7.95, 2.32, 32.08 ppm; 4.41 A): 7 out of 24 assignments used, quality = 0.74: H GLY 128 + HB2 PRO 126 OK 33 89 - 38 - 6.5=31, 3704/1.8=3, ~582=2, ~1066=2...(6) H ALA 115 + HB VAL 388 OK 17 100 - 17 - 1286/2.1=3, 565/4.4=2, ~3883=2, ~1681=2...(8) H ALA 115 + HB VAL 88 OK 16 100 - 16 - 1286/2.1=3, 565/4.4=2, ~3883=2, ~1681=2...(7) H GLU 41 + HB2 PRO 426 OK 14 85 - 16 - 3.0/22=2, 734=2, 4.0/26=2, 3704/1.8=2...(7) H GLU 41 + HB2 PRO 126 OK 14 85 - 16 - 3.0/22=2, 734=2, 4.0/26=2, 3704/1.8=2...(7) H ARG 70 + HB VAL 388 OK 13 96 - 13 - 992/2.1=9, 992/360=1 H ARG 70 + HB VAL 88 OK 13 96 - 13 - 992/2.1=9 H GLY 128 - HB2 PRO 426 poor 10 89 - 11 - 6.8/580=3, 6.5/1061=2, 7.0/585=1 H VAL 104 - HB2 PRO 426 lone 7 80 - 8 - 3.0/3587=2 H VAL 104 - HB2 PRO 126 lone 7 80 - 8 - 3.0/3587=2 H VAL 104 - HB VAL 88 lone 4 90 - 5 - 3.0/3587=2 H VAL 104 - HB VAL 388 lone 4 90 - 5 - 3.0/3587=2 H GLY 121 - HB VAL 388 lone 4 90 - 4 - 1321/2.1=2 H ALA 115 - HB2 PRO 426 lone 4 93 - 4 - H GLY 121 - HB VAL 88 lone 4 90 - 4 - 1321/2.1=2 H GLU 41 - HB VAL 88 lone 4 95 - 4 - H ALA 115 - HB2 PRO 126 lone 4 93 - 4 - H GLU 41 - HB VAL 388 lone 4 95 - 4 - H GLY 128 - HB VAL 388 lone 3 97 - 3 - H GLY 128 - HB VAL 88 lone 3 97 - 3 - H ARG 70 - HB2 PRO 426 lone 1 86 - 2 - H ARG 70 - HB2 PRO 126 lone 1 86 - 2 - H GLY 121 - HB2 PRO 426 lone 1 80 - 1 - H GLY 121 - HB2 PRO 126 lone 1 80 - 1 - Peak 3153 from c13no.peaks (7.19, 3.72, 67.96 ppm; 3.96 A): 4 out of 6 assignments used, quality = 0.97: HZ PHE 47 + HA VAL 388 OK 66 96 - 69 - 88=19, 294/3.2=14, 2.2/95=13, 293/3.2=10...(19) HZ PHE 47 + HA VAL 88 OK 66 96 - 69 - 88=19, 294/3.2=14, 2.2/95=13, 293/3.2=10...(19) H LEU 86 + HA VAL 388 OK 56 100 - 56 - 362/3.0=13, 4.5/376=8, 359/6.4=6, 1092/3.0=5...(23) H LEU 86 + HA VAL 88 OK 49 100 - 50 - 362/3.0=12, 4.5/376=8, 1092/3.0=5, 377/5.4=4...(18) HD1 TRP 72 - HA VAL 388 OK 22 92 - 23 - 52/5.4=3, 224/3.2=3, 225/8.6=2, 370/3.0=2...(10) HD1 TRP 72 - HA VAL 88 OK 21 92 - 23 - 52/5.4=3, 224/3.2=3, 225/8.6=2, 370/3.0=2...(10) Peak 3154 from c13no.peaks (7.37, 3.72, 67.96 ppm; 4.25 A): 3 out of 14 assignments used, quality = 0.95: QE PHE 47 + HA VAL 388 OK 74 100 - 74 - 95=19, 2.2/88=18, 316/3.2=13, ~294=9...(20) QE PHE 47 + HA VAL 88 OK 74 100 - 74 - 95=19, 2.2/88=18, 316/3.2=13, ~294=9...(20) HZ2 TRP 72 + HA VAL 388 OK 34 100 - 34 - 121/5.4=7, 192/6.3=4, 193/3.2=3, 194/8.6=3...(15) HZ2 TRP 72 - HA VAL 88 OK 34 100 - 34 - 121/5.4=7, 192/6.2=4, 193/3.2=3, 194/8.6=3...(15) H GLU 67 - HA VAL 388 OK 21 87 - 24 - 4.0/3139=5, 3164/3.2=4, 7.4/3140=3, 217/3.6=2...(7) H GLU 67 - HA VAL 88 OK 20 87 - 24 - 4.0/3139=5, 3164/3.2=4, 7.4/3140=3, 2762/3.2=2...(7) HH2 TRP 72 - HA VAL 388 OK 14 63 - 22 - 120/5.4=4, 204/6.3=3, 205/6.3=2, ~193=2...(8) HH2 TRP 72 - HA VAL 88 OK 14 63 - 22 - 120/5.4=4, 204/6.2=3, 205/6.2=2, ~193=2...(8) H ILE 100 - HA VAL 388 OK 12 99 - 12 - 4.0/635=2, 231/3.6=2, 3164/3.2=2 H ILE 100 - HA VAL 88 OK 11 99 - 11 - 4.0/635=2, 231/3.6=2, 3164/3.2=2 H ARG 103 - HA VAL 388 lone 5 95 - 5 - H ARG 103 - HA VAL 88 lone 5 95 - 5 - H TRP 72 - HA VAL 388 lone 5 73 - 6 - 7.3/3141=2, 5.9/3153=1 H TRP 72 - HA VAL 88 lone 5 73 - 6 - 7.3/3141=2, 5.9/3153=1 Peak 3155 from c13no.peaks (7.92, 3.72, 67.96 ppm; 4.86 A): 4 out of 8 assignments used, quality = 0.83: H GLN 91 + HA VAL 88 OK 53 99 - 53 - 1160/3.2=13, 4.6/3158=12, 403/6.9=8, 1159/3.2=7...(14) H GLN 91 + HA VAL 388 OK 51 99 - 52 - 4.6/3158=12, 1160/3.2=9, 1159/3.2=6, 368/3.0=5...(17) H ALA 115 + HA VAL 388 OK 15 76 - 20 - 565/3.6=2, 1286/3.2=2, 1287/6.4=2, ~3883=2...(9) H ALA 115 + HA VAL 88 OK 14 76 - 19 - 565/3.6=2, 1286/3.2=2, 1287/6.4=2, ~3883=2...(9) H VAL 119 - HA VAL 388 poor 10 81 - 12 - 368/3.0=1, 584/5.3=1, 4.0/357=1, 1312/3.2=1 H VAL 119 - HA VAL 88 poor 9 81 - 11 - 368/3.0=1, 4.0/357=1, 584/5.4=1, 1312/3.2=1 H GLY 128 - HA VAL 388 lone 5 90 - 5 - 6.5/4078=1, 6.8/1057=1 H GLY 128 - HA VAL 88 lone 5 90 - 5 - 6.5/4078=1, 6.8/1057=1 Peak 3156 from c13no.peaks (8.52, 3.72, 67.96 ppm; 4.80 A): 2 out of 10 assignments used, quality = 0.99: H LEU 89 + HA VAL 88 OK 96 96 - 100 - 3.6=100 H LEU 89 + HA VAL 388 OK 72 96 - 75 - 401/3.0=17, 4.3/676=13, 4.7/3157=13, 4.3/677=11...(23) H LEU 68 - HA VAL 388 OK 30 99 - 30 - 3163/3.2=4, 6.5/3139=3, 365/3.0=3, 3166/3.2=3...(12) H LEU 68 - HA VAL 88 OK 29 99 - 29 - 3163/3.2=4, 6.5/3139=3, 365/3.0=3, 3159/3.0=3...(11) H ALA 116 - HA VAL 388 OK 22 93 - 23 - 365/3.0=3, 4.6/3155=2, 3191/5.3=2, 3166/3.2=2...(12) H ALA 116 - HA VAL 88 OK 21 93 - 23 - 365/3.0=2, 4.6/3155=2, 3191/5.4=2, 3166/3.2=2...(12) H SER 79 - HA VAL 388 OK 16 81 - 20 - 324/6.4=4, 3163/3.2=3, 3159/3.0=2, 2765/3.2=2...(7) H SER 79 - HA VAL 88 OK 16 81 - 20 - 324/6.3=4, 3163/3.2=3, 3159/3.0=2, 2765/3.2=2...(7) H GLN 101 - HA VAL 388 OK 15 76 - 19 - 1138/3.2=3, 401/3.0=3, 4.3/635=2, 1130/3.0=2 H GLN 101 - HA VAL 88 OK 14 76 - 19 - 1138/3.2=3, 401/3.0=2, 4.3/635=2, 1130/3.0=1 Peak 3157 from c13no.peaks (8.98, 3.72, 67.96 ppm; 4.07 A): 2 out of 2 assignments used, quality = 0.98: H VAL 88 + HA VAL 88 OK 92 92 - 100 - 3.0=100 H VAL 88 + HA VAL 388 OK 81 92 - 88 - 373=18, 3161/3.2=17, 2768/3.2=13, 3160/3.0=13...(32) Peak 3158 from c13no.peaks (9.17, 3.72, 67.96 ppm; 5.04 A): 2 out of 2 assignments used, quality = 0.74: H PHE 92 + HA VAL 88 OK 49 92 - 53 - 2769/3.2=12, 4.6/3155=9, 2935/5.4=8, 406/6.9=8...(15) H PHE 92 + HA VAL 388 OK 48 92 - 53 - 2769/3.2=12, 4.6/3155=8, 2935/5.3=8, 1165/3.0=7...(15) Peak 3159 from c13no.peaks (8.53, 2.32, 32.08 ppm; 4.37 A): 3 out of 16 assignments used, quality = 0.91: H LEU 89 + HB VAL 88 OK 79 81 - 98 - 4.4=96, 4.7/3160=12, 3163/2.1=11, 3166/2.1=8...(14) H LEU 89 + HB VAL 388 OK 48 81 - 60 - 401/4.0=10, 4.7/3160=10, 4.3/360=9, 3163/2.1=7...(23) H LEU 68 + HB VAL 388 OK 20 90 - 22 - 3163/2.1=6, 3166/2.1=3, ~3151=3, 3156/3.0=2 H LEU 68 - HB VAL 88 OK 19 90 - 21 - 3163/2.1=6, 3166/2.1=3, ~3151=3, 3156/3.0=2 H SER 79 - HB VAL 388 OK 17 96 - 18 - 3163/2.1=4, 324/7.1=3, 2765/2.1=2, 3156/3.0=1 H SER 79 - HB VAL 88 OK 17 96 - 18 - 3163/2.1=4, 324/7.3=3, 2765/2.1=2, 3156/3.0=1 H ALA 116 - HB VAL 388 OK 12 76 - 16 - 3166/2.1=2, 4.6/3152=2, ~3883=2, 3156/3.0=2 H ALA 116 - HB VAL 88 OK 12 76 - 16 - 4.6/3152=2, 3166/2.1=2, ~3883=2, 3156/3.0=2 H LEU 89 - HB2 PRO 426 lone 7 71 - 10 - 4.3/360=2, 3.6/356=2, 4.7/3160=1, 4.3/3143=1 H LEU 89 - HB2 PRO 126 lone 7 71 - 9 - 4.3/360=2, 3.6/356=2, 4.7/3160=1, 4.3/3143=1 H SER 79 - HB2 PRO 426 lone 6 86 - 7 - H SER 79 - HB2 PRO 126 lone 6 86 - 7 - H ALA 116 - HB2 PRO 426 lone 2 66 - 2 - H ALA 116 - HB2 PRO 126 lone 2 66 - 2 - H LEU 68 - HB2 PRO 426 lone 1 80 - 2 - H LEU 68 - HB2 PRO 126 lone 1 80 - 2 - Peak 3160 from c13no.peaks (8.98, 2.32, 32.08 ppm; 3.87 A): 2 out of 4 assignments used, quality = 0.97: H VAL 88 + HB VAL 88 OK 90 92 - 98 - 4.0=94, 3161/2.1=21, 2768/2.1=17, ~676=9...(18) H VAL 88 + HB VAL 388 OK 74 92 - 81 - 3161/2.1=20, 2768/2.1=15, 3157/3.0=13, 1117=10...(27) H VAL 88 - HB2 PRO 426 OK 11 82 - 13 - 3.9/360=2, 3.0/356=1, ~4078=1, 373/3.0=1...(7) H VAL 88 - HB2 PRO 126 OK 11 82 - 13 - 3.9/360=2, 3.0/356=1, ~4078=1, 373/3.0=1...(7) Peak 3161 from c13no.peaks (8.98, 1.11, 24.39 ppm; 3.32 A): 2 out of 2 assignments used, quality = 0.93: H VAL 88 + QG2 VAL 88 OK 77 92 - 83 - 3.9=59, 3.0/676=14, 2768/2.1=13, 3160/2.1=12...(19) H VAL 88 + QG2 VAL 388 OK 70 92 - 76 - 1121=19, 2768/2.1=11, 3.0/676=10, 3160/2.1=10...(27) Peak 3162 from c13no.peaks (8.66, 1.11, 24.39 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.86: H ARG 66 + QG2 VAL 388 OK 63 97 - 65 - 944=17, 2767/2.1=17, 3.3/2425=11, 3.0/2429=11...(20) H ARG 66 + QG2 VAL 88 OK 62 97 - 64 - 944=17, 2767/2.1=16, 3.3/2425=10, 3.0/2429=10...(19) Peak 3163 from c13no.peaks (8.54, 1.11, 24.39 ppm; 4.23 A): 6 out of 6 assignments used, quality = 0.92: H LEU 89 + QG2 VAL 88 OK 58 60 - 97 - 4.3=93, 3.6/676=18, 4.7/3161=13, 3159/2.1=10...(13) H LEU 89 + QG2 VAL 388 OK 38 60 - 63 - 3.6/676=13, 4.7/3161=12, 4.3/3136=9, 4.4/360=8...(21) H LEU 68 + QG2 VAL 388 OK 30 73 - 41 - 3.0/3151=5, 6.5/2425=4, 5.8/2554=4, 7.9/3162=4...(14) H LEU 68 + QG2 VAL 88 OK 29 73 - 40 - 3.0/3151=4, 6.5/2425=4, 5.8/2554=4, 7.9/3162=4...(14) H SER 79 + QG2 VAL 388 OK 19 100 - 19 - 324/6.7=3, 3997/8.4=2, 3159/2.1=2, 2765/2.1=2 H SER 79 + QG2 VAL 88 OK 19 100 - 19 - 324/6.5=3, 3997/8.0=3, 3159/2.1=2, 2765/2.1=2 Peak 3164 from c13no.peaks (7.38, 1.11, 24.39 ppm; 4.00 A): 4 out of 12 assignments used, quality = 0.98: QE PHE 47 + QG2 VAL 388 OK 73 98 - 75 - 316=19, 2.2/3165=17, 2.2/294=16, 95/3.2=11...(19) QE PHE 47 + QG2 VAL 88 OK 73 98 - 75 - 316=19, 2.2/3165=16, 2.2/294=16, 95/3.2=11...(18) H GLU 67 + QG2 VAL 388 OK 47 97 - 48 - 4.6/3162=10, 3.6/2429=9, 4.0/2425=8, 4.2/2411=7...(14) H GLU 67 + QG2 VAL 88 OK 46 97 - 48 - 4.6/3162=10, 3.6/2429=9, 4.0/2425=8, 4.2/2411=7...(13) HZ2 TRP 72 - QG2 VAL 388 OK 31 95 - 33 - 121/5.7=5, 193/2.1=3, 192/6.6=3, 3154/3.2=3...(14) HZ2 TRP 72 - QG2 VAL 88 OK 31 95 - 33 - 121/5.7=5, 193/2.1=3, 192/6.6=3, 194/8.0=3...(12) HH2 TRP 72 - QG2 VAL 388 OK 21 83 - 25 - 120/5.7=4, 204/6.6=3, ~193=2, 205/6.6=2...(10) HH2 TRP 72 - QG2 VAL 88 OK 20 83 - 25 - 120/5.7=4, 204/6.6=3, ~193=2, 205/6.6=2...(9) H ILE 100 - QG2 VAL 388 OK 20 90 - 22 - 4.0/1610=10, 4.5/3144=2, 4.7/1138=2, 231/4.3=1 H ILE 100 - QG2 VAL 88 OK 20 90 - 22 - 4.0/1610=9, 4.5/3144=2, 4.7/1138=2, 231/4.3=1 H ARG 103 - QG2 VAL 388 lone 6 81 - 7 - H ARG 103 - QG2 VAL 88 lone 6 81 - 7 - Peak 3165 from c13no.peaks (7.23, 1.11, 24.39 ppm; 4.17 A): 2 out of 2 assignments used, quality = 0.73: QD PHE 47 + QG2 VAL 388 OK 48 87 - 55 - 2.2/316=15, 3.8/294=12, 2761/2.1=12, ~95=7...(16) QD PHE 47 + QG2 VAL 88 OK 47 87 - 55 - 2.2/316=15, 3.8/294=12, 2761/2.1=12, ~95=7...(17) Peak 3166 from c13no.peaks (8.53, 0.91, 21.81 ppm; 3.89 A): 4 out of 16 assignments used, quality = 0.95: H LEU 89 + QG1 VAL 88 OK 68 81 - 84 - 4.3=73, 4.7/3167=10, 3163/2.1=9, 3159/2.1=9...(12) H SER 79 + QG1 VAL 77 OK 48 95 - 51 - 7.2=16, 328/5.7=8, 321/4.0=7, 2766/2.1=7...(16) H LEU 89 + QG1 VAL 388 OK 45 81 - 56 - 3.6/677=9, 401/4.0=8, 4.7/2768=8, 4.3/3136=8...(20) H SER 79 + QG1 VAL 377 OK 45 95 - 47 - 297/4.2=7, 2766/2.1=7, 328/5.7=5, 1036=3...(23) H LEU 68 - QG1 VAL 388 OK 25 90 - 28 - 3163/2.1=5, 7.9/2767=3, 6.5/3147=3, 3159/2.1=2...(10) H LEU 68 - QG1 VAL 88 OK 24 90 - 27 - 3163/2.1=5, 7.9/2767=3, 6.5/3147=2, ~3151=2...(10) H SER 79 - QG1 VAL 388 OK 18 96 - 19 - 3163/2.1=3, 324/6.7=2, 3159/2.1=2, 3997/8.4=2 H SER 79 - QG1 VAL 88 OK 17 96 - 18 - 3163/2.1=3, 324/6.5=2, 3159/2.1=2, 3997/8.0=2 H ALA 116 - QG1 VAL 388 OK 17 76 - 23 - 3.7/1681=2, 4.6/1297=1, ~3883=1, 3159/2.1=1...(9) H ALA 116 - QG1 VAL 88 OK 16 76 - 22 - 3.7/1681=2, 4.6/1297=1, ~3883=1, 3159/2.1=1...(9) H LEU 89 - QG1 VAL 377 lone 6 80 - 8 - 3.6/677=1, 4.3/3136=1, 4.7/2768=1 H LEU 89 - QG1 VAL 77 lone 6 80 - 7 - 3.6/677=1, 4.3/3136=1, 4.7/2768=1 H ALA 116 - QG1 VAL 377 lone 5 75 - 6 - H LEU 68 - QG1 VAL 377 lone 5 90 - 5 - H ALA 116 - QG1 VAL 77 lone 5 75 - 6 - H LEU 68 - QG1 VAL 77 lone 4 90 - 5 - Peak 3167 from c13no.peaks (8.98, 0.91, 21.81 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.88: H VAL 88 + QG1 VAL 88 OK 71 76 - 93 - 3.9=83, 3161/2.1=20, 3160/2.1=15, ~676=9...(15) H VAL 88 + QG1 VAL 388 OK 59 76 - 78 - 3161/2.1=18, 3160/2.1=13, 3157/3.2=11, 3.0/677=10...(26) H VAL 88 - QG1 VAL 77 lone 7 75 - 10 - 3.0/677=1, 3.9/3136=1, 1122=1 H VAL 88 - QG1 VAL 377 lone 7 75 - 9 - 3.0/677=1, 3.9/3136=1, 1122=1 Peak 3168 from c13no.peaks (3.11, 3.94, 59.00 ppm; 4.00 A): 6 out of 20 assignments used, quality = 0.65: HB2 PHE 92 + HA LEU 89 OK 21 100 - 21 - 4.0/2935=5, 1158/6.4=4, 2.4/3192=3, 473/3.0=3...(7) HB2 PHE 92 + HA LEU 389 OK 20 100 - 20 - 4.0/2935=4, 2.4/3192=3, 1158/6.9=3, 3185/3.7=3...(7) HA CYS 69 + HA LEU 389 OK 17 97 - 17 - 2554/6.0=3, 473/3.0=3, 1142/3.6=2, ~1129=2...(6) HA CYS 69 + HA LEU 89 OK 16 97 - 17 - 2554/6.0=3, 473/3.0=2, 1142/3.6=2, ~1129=2...(7) HD2 ARG 66 + HA LEU 389 OK 10 89 - 12 - 3150/6.0=3, 473/3.0=2, 3185/3.7=2, 6.0/212=1 HD2 ARG 66 + HA LEU 89 OK 10 89 - 11 - 3150/6.0=3, 473/3.0=2, 6.0/212=1, 3185/4.0=1 HE2 LYS 80 - HA GLN 382 poor 8 52 - 16 - 1054/2.9=7, 2894/6.3=3, 2.5/363=1, 2868/8.2=1...(7) HE2 LYS 80 - HA GLN 82 poor 6 52 - 12 - 1054/2.9=5, 2894/6.4=3, 2.5/363=1 HD2 ARG 66 - HA GLN 382 lone 3 67 - 5 - 1054/2.9=2 HE2 LYS 80 - HA LEU 389 lone 3 71 - 4 - HE2 LYS 80 - HA LEU 89 lone 3 71 - 4 - HD2 ARG 66 - HA GLN 82 lone 3 67 - 5 - 1054/2.9=2 HB2 PHE 92 - HA GLN 382 lone 3 82 - 3 - HB2 PHE 92 - HA GLN 82 lone 3 82 - 3 - HB2 CYS 49 - HA LEU 389 lone 1 71 - 2 - HA CYS 69 - HA GLN 382 lone 1 77 - 2 - HB2 CYS 49 - HA LEU 89 lone 1 71 - 2 - HA CYS 69 - HA GLN 82 lone 1 77 - 2 - HB2 CYS 49 - HA GLN 382 lone 1 52 - 2 - HB2 CYS 49 - HA GLN 82 lone 1 52 - 2 - Peak 3169 from c13no.peaks (0.74, 1.33, 42.58 ppm; 3.77 A): 2 out of 22 assignments used, quality = 1.00: QD2 LEU 89 + HB3 LEU 89 OK 100 100 - 100 - 3.1=100 QD2 LEU 89 + HB3 LEU 389 OK 79 100 - 79 - 2.1/853=9, 3184=8, 3182/1.8=7, 856/3.0=7...(38) QD1 LEU 65 - HB3 LEU 389 OK 41 96 - 43 - 2.1/2371=4, 2357=4, 2.1/2376=3, 792/3.0=3...(21) QD1 LEU 65 - HB3 LEU 89 OK 40 96 - 42 - 2.1/2371=4, 2357=4, 2.1/2376=3, 792/2.9=3...(19) QD1 LEU 87 - HB3 LEU 389 OK 39 100 - 40 - 3098/6.7=4, ~3129=3, 370/1.8=3, 3174/3.0=3...(19) QD1 LEU 87 - HB3 LEU 89 OK 37 100 - 37 - 8.4=9, 3098/7.3=3, 370/1.8=3, 6.3/1886=2...(12) QD2 LEU 45 - HB3 LEU 389 OK 33 96 - 35 - 2.1/853=4, 3184=3, 3182/1.8=3, ~369=3...(16) QD2 LEU 45 - HB3 LEU 89 OK 33 96 - 34 - 2.1/853=4, 3184=3, 3182/1.8=3, ~369=3...(16) QD1 LEU 84 - HB3 LEU 389 OK 22 100 - 23 - 2.3/2999=4, 5.1/1088=2, 370/1.8=2, 8.3/1886=1...(7) QD1 LEU 84 - HB3 LEU 89 OK 21 100 - 21 - 2.3/2999=4, 5.1/1088=2, 370/1.8=2, 8.3/1886=1...(6) ?HB3 LEU 73 - HB3 LEU 389 OK 12 95 - 12 - 1132/4.0=2, 1147/4.2=1 ?HB3 LEU 73 - HB3 LEU 89 OK 11 95 - 11 - 1132/4.0=2, 1147/4.6=1 QD1 LEU 65 -?HB3 LEU 373 lone 2 45 - 4 - QD1 LEU 65 -?HB3 LEU 73 lone 2 45 - 4 - QD2 LEU 89 -?HB3 LEU 373 lone 2 50 - 3 - QD1 LEU 87 -?HB3 LEU 373 lone 2 51 - 3 - QD1 LEU 87 -?HB3 LEU 73 lone 1 51 - 3 - QD2 LEU 89 -?HB3 LEU 73 lone 1 50 - 3 - QD1 LEU 84 -?HB3 LEU 373 lone 1 51 - 2 - QD1 LEU 84 -?HB3 LEU 73 lone 1 51 - 2 - QD2 LEU 45 -?HB3 LEU 373 lone 1 45 - 1 - QD2 LEU 45 -?HB3 LEU 73 lone 1 45 - 1 - Peak 3170 from c13no.peaks (1.74, 1.33, 42.58 ppm; 3.76 A): 2 out of 50 assignments used, quality = 0.99: HG LEU 89 + HB3 LEU 89 OK 96 96 - 100 - 3.0=100 HG LEU 89 + HB3 LEU 389 OK 77 96 - 81 - 2.1/853=9, 3181/3.1=8, 3176/1.8=7, 3173=7...(40) HB2 LEU 45 - HB3 LEU 389 OK 34 96 - 36 - 3.1/853=3, 2286=3, 368/1.8=2, 3.1/3184=2...(18) HB2 LEU 45 - HB3 LEU 89 OK 34 96 - 35 - 3.1/853=3, 2286=2, 368/1.8=2, 3.1/3184=2...(17) HB2 LEU 86 - HB3 LEU 389 OK 31 81 - 39 - 2.9/1886=6, ~1888=4, 3.2/1096=3, 4.1/1108=3...(16) QB LEU 84 - HB3 LEU 389 OK 30 96 - 32 - 2999=5, 3015/6.7=4, 4.0/1088=2, 7.2/1886=2...(12) HB2 LEU 86 - HB3 LEU 89 OK 30 81 - 37 - 2.9/1886=6, ~1888=3, 3.2/1096=3, 3.1/3051=3...(16) QB LEU 84 - HB3 LEU 89 OK 28 96 - 30 - 2999=4, 3015/7.3=3, 4.0/1088=2, 7.2/1886=2...(11) HB2 LEU 62 - HB3 LEU 389 OK 24 98 - 25 - 2286=2, 368/1.8=2, ~3177=2, 3.0/2283=2...(11) HB2 LEU 62 - HB3 LEU 89 OK 23 98 - 24 - 2286=2, ~3177=2, 368/1.8=2, 3.0/2283=1...(11) HG2 ARG 70 - HB3 LEU 389 OK 11 100 - 11 - 2574/3.1=2, ~2572=1 HG2 ARG 70 - HB3 LEU 89 OK 10 100 - 10 - 2574/3.1=2, ~2572=1 QD LYS 80 - HB3 LEU 389 lone 8 100 - 8 - 2853/3.1=2 QD LYS 80 - HB3 LEU 89 lone 8 100 - 8 - 2853/3.1=1 HB2 LEU 62 -?HB3 LEU 373 lone 4 48 - 9 - 3.8/885=1, 3.0/2283=1, 4.6/901=1, 3.0/2287=1 HB2 LEU 62 -?HB3 LEU 73 lone 4 48 - 8 - 3.8/885=1, 3.0/2283=1 HG3 ARG 103 - HB3 LEU 389 lone 3 100 - 3 - HG3 ARG 103 - HB3 LEU 89 lone 3 100 - 3 - HG3 PRO 109 - HB3 LEU 389 lone 3 100 - 3 - HG3 PRO 109 - HB3 LEU 89 lone 3 100 - 3 - HG3 ARG 123 - HB3 LEU 389 lone 1 98 - 1 - HG3 ARG 123 - HB3 LEU 89 lone 1 98 - 1 - HB2 ARG 108 - HB3 LEU 389 lone 1 83 - 2 - HB2 ARG 108 - HB3 LEU 89 lone 1 83 - 2 - HG LEU 89 -?HB3 LEU 373 lone 1 45 - 3 - QB LEU 84 -?HB3 LEU 373 lone 1 45 - 3 - QB LEU 84 -?HB3 LEU 73 lone 1 45 - 2 - HG LEU 89 -?HB3 LEU 73 lone 1 45 - 2 - HB2 LEU 86 -?HB3 LEU 373 lone 1 35 - 3 - HB2 LEU 86 -?HB3 LEU 73 lone 1 35 - 3 - HG2 ARG 78 - HB3 LEU 389 lone 1 71 - 1 - HG2 ARG 78 - HB3 LEU 89 lone 1 71 - 1 - HB2 LEU 45 -?HB3 LEU 373 lone 1 45 - 1 - HB2 LEU 45 -?HB3 LEU 73 lone 1 45 - 1 - HG2 ARG 70 -?HB3 LEU 73 lone 0 51 - 1 - HG2 ARG 70 -?HB3 LEU 373 lone 0 51 - 1 - QD LYS 80 -?HB3 LEU 373 lone 0 51 - 0 - QD LYS 80 -?HB3 LEU 73 lone 0 51 - 0 - HG3 ARG 103 -?HB3 LEU 373 lone 0 51 - 0 - HG3 ARG 103 -?HB3 LEU 73 lone 0 51 - 0 - HG3 PRO 109 -?HB3 LEU 373 lone 0 50 - 0 - HG3 PRO 109 -?HB3 LEU 73 lone 0 50 - 0 - HG3 ARG 123 -?HB3 LEU 373 lone 0 48 - 0 - HG3 ARG 123 -?HB3 LEU 73 lone 0 48 - 0 - HB2 ARG 108 -?HB3 LEU 373 lone 0 36 - 0 - HB2 ARG 108 -?HB3 LEU 73 lone 0 36 - 0 - ?HB3 LEU 73 - HB3 LEU 389 lone 0 29 - 0 - ?HB3 LEU 73 - HB3 LEU 89 lone 0 29 - 0 - HG2 ARG 78 -?HB3 LEU 373 lone 0 30 - 0 - HG2 ARG 78 -?HB3 LEU 73 lone 0 30 - 0 - Peak 3171 from c13no.peaks (2.27, 1.33, 42.58 ppm; 3.89 A): 2 out of 52 assignments used, quality = 1.00: HB2 LEU 89 + HB3 LEU 89 OK 100 100 - 100 - 1.8=100 HB2 LEU 89 + HB3 LEU 389 OK 83 100 - 84 - 3172=11, 369/3.1=8, 3.1/853=8, 3176/3.0=7...(41) HB2 GLN 64 - HB3 LEU 389 OK 15 96 - 16 - 1144/4.2=2, 4.6/933=2, 6.0/165=1 HB2 GLN 64 - HB3 LEU 89 OK 14 96 - 15 - 1144/4.6=2, 4.6/933=1, 6.0/165=1 HG3 GLU 85 - HB3 LEU 389 OK 14 96 - 14 - 6.8/1886=2, 5.0/1088=2, 5.1/1096=2, 3030/5.5=1 HG3 GLU 85 - HB3 LEU 89 OK 13 96 - 14 - 6.8/1886=2, 5.1/1096=2, 5.0/1088=2, 3030/5.7=1 HB2 PRO 38 - HB3 LEU 389 OK 10 100 - 10 - 8/3.0=1 HB2 PRO 38 - HB3 LEU 89 lone 10 100 - 10 - 8/2.9=1 HB VAL 119 - HB3 LEU 389 lone 10 100 - 10 - 3960/3.0=2 HB VAL 119 - HB3 LEU 89 lone 9 100 - 9 - 3960/2.9=2 HG3 GLU 67 - HB3 LEU 389 lone 7 89 - 8 - 4.0/1886=1 HG2 PRO 58 - HB3 LEU 389 lone 7 97 - 7 - HG2 PRO 58 - HB3 LEU 89 lone 7 97 - 7 - HG3 GLU 67 - HB3 LEU 89 lone 7 89 - 8 - 4.0/1886=1 HG3 GLU 114 - HB3 LEU 389 lone 6 100 - 6 - HG3 GLU 114 - HB3 LEU 89 lone 6 100 - 6 - HG2 PRO 40 - HB3 LEU 389 lone 4 100 - 3 - HG2 PRO 40 - HB3 LEU 89 lone 3 100 - 3 - HG3 GLU 76 - HB3 LEU 389 lone 3 95 - 3 - HG3 GLU 76 - HB3 LEU 89 lone 3 95 - 3 - QB GLN 107 - HB3 LEU 389 lone 3 63 - 4 - HG2 PRO 97 - HB3 LEU 389 lone 3 95 - 3 - QB GLN 107 - HB3 LEU 89 lone 2 63 - 4 - HG2 PRO 97 - HB3 LEU 89 lone 2 95 - 3 - HB2 LEU 89 -?HB3 LEU 373 lone 2 50 - 3 - QG GLU 54 -?HB3 LEU 373 lone 2 49 - 3 - 4.3/812=1 QG GLU 54 -?HB3 LEU 73 lone 1 49 - 3 - 4.3/812=1 HB2 LEU 89 -?HB3 LEU 73 lone 1 50 - 3 - QG GLU 54 - HB3 LEU 389 lone 1 99 - 1 - HB2 GLN 64 -?HB3 LEU 373 lone 1 45 - 3 - QG GLU 54 - HB3 LEU 89 lone 1 99 - 1 - HB2 GLN 64 -?HB3 LEU 73 lone 1 45 - 3 - HG3 GLU 85 -?HB3 LEU 373 lone 1 45 - 2 - HG3 GLU 85 -?HB3 LEU 73 lone 1 45 - 1 - HG3 GLU 67 -?HB3 LEU 373 lone 0 40 - 1 - HG3 GLU 67 -?HB3 LEU 73 lone 0 40 - 1 - HG2 PRO 58 -?HB3 LEU 373 lone 0 47 - 1 - HG2 PRO 58 -?HB3 LEU 73 lone 0 47 - 1 - HB VAL 119 -?HB3 LEU 73 lone 0 51 - 1 - HB VAL 119 -?HB3 LEU 373 lone 0 51 - 1 - HG3 GLU 114 -?HB3 LEU 73 lone 0 51 - 1 - HG3 GLU 114 -?HB3 LEU 373 lone 0 51 - 1 - HG3 GLU 76 -?HB3 LEU 73 lone 0 44 - 1 - HG3 GLU 76 -?HB3 LEU 373 lone 0 44 - 1 - HB2 PRO 38 -?HB3 LEU 73 lone 0 50 - 0 - HB2 PRO 38 -?HB3 LEU 373 lone 0 50 - 0 - HG2 PRO 97 -?HB3 LEU 73 lone 0 44 - 1 - HG2 PRO 97 -?HB3 LEU 373 lone 0 44 - 1 - HG2 PRO 40 -?HB3 LEU 373 lone 0 50 - 0 - HG2 PRO 40 -?HB3 LEU 73 lone 0 50 - 0 - QB GLN 107 -?HB3 LEU 73 lone 0 26 - 0 - QB GLN 107 -?HB3 LEU 373 lone 0 26 - 0 - Peak 3172 from c13no.peaks (1.34, 2.27, 42.58 ppm; 3.89 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + HB2 LEU 89 OK 100 100 - 100 - 1.8=100 HB3 LEU 89 + HB2 LEU 389 OK 83 100 - 84 - 3171=11, 3.1/369=8, 853/3.1=8, 3.0/3176=6...(41) HB3 LEU 86 - HB2 LEU 389 OK 43 100 - 43 - 2.9/1888=6, ~1886=4, 3.1/3057=4, 3173/3.0=3...(20) HB3 LEU 86 - HB2 LEU 89 OK 41 100 - 41 - 2.9/1888=5, ~1886=4, 3.1/3057=4, 3173/3.0=3...(20) HB3 LEU 65 - HB2 LEU 389 OK 40 96 - 42 - 175/3.0=3, ~171=3, 3173/3.0=3, 179/3.1=3...(21) HB3 LEU 65 - HB2 LEU 89 OK 39 96 - 40 - 175/2.9=3, ~171=3, 3173/3.0=2, 179/3.1=2...(21) HB3 LEU 62 - HB2 LEU 389 OK 18 76 - 23 - 1.8/368=2, 2296/4.2=2, ~3177=2, 2297/4.0=2...(10) HB3 LEU 62 - HB2 LEU 89 OK 17 76 - 22 - 1.8/368=2, ~3177=2, 2297/4.0=2, 866/2.9=2...(10) ?HB3 LEU 73 - HB2 LEU 389 lone 2 84 - 3 - ?HB3 LEU 73 - HB2 LEU 89 lone 2 84 - 2 - Peak 3173 from c13no.peaks (1.34, 1.73, 26.66 ppm; 4.25 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 89 + HG LEU 89 OK 100 100 - 100 - 3.0=100 HB3 LEU 89 + HG LEU 389 OK 88 100 - 88 - 853/2.1=11, 1.8/3176=10, 3.1/3181=10, ~369=8...(44) HB3 LEU 86 - HG LEU 389 OK 43 100 - 44 - 6.0/3129=4, ~1886=4, 3172/3.0=4, ~1888=3...(22) HB3 LEU 86 - HG LEU 89 OK 40 100 - 40 - ~1886=4, 3172/3.0=4, 6.0/3129=3, ~1888=3...(20) HB3 LEU 65 - HG LEU 389 OK 38 96 - 40 - 179/2.1=4, 3172/3.0=4, 175/3.7=3, 3178/2.1=3...(24) HB3 LEU 65 - HG LEU 89 OK 37 96 - 39 - 179/2.1=3, 3172/3.0=3, 175/3.7=3, 3178/2.1=3...(24) HB3 LEU 62 - HG LEU 389 OK 19 76 - 25 - 3172/3.0=2, 866/3.7=2, 2297/5.2=1, 3178/2.1=1...(9) HB3 LEU 62 - HG LEU 89 OK 18 76 - 24 - 866/3.7=2, 3172/3.0=2, 2297/5.2=1, 2296/5.5=1...(9) ?HB3 LEU 73 - HG LEU 389 lone 2 84 - 3 - ?HB3 LEU 73 - HG LEU 89 lone 2 84 - 2 - Peak 3174 from c13no.peaks (0.74, 1.73, 26.66 ppm; 3.33 A): 2 out of 12 assignments used, quality = 1.00: QD2 LEU 89 + HG LEU 89 OK 100 100 - 100 - 2.1=100 QD2 LEU 89 + HG LEU 389 OK 62 100 - 62 - 2.1/3181=8, 3.1/3176=5, 3184/3.0=5, 3183=4...(29) QD1 LEU 87 - HG LEU 389 OK 27 100 - 28 - 3.1/3129=7, 5.0/1119=2, 3169/3.0=2, 3098/8.0=2...(13) QD2 LEU 45 - HG LEU 389 OK 24 96 - 25 - 2.1/3181=3, 3182/3.0=2, 3184/3.0=2, 3183=2...(11) QD2 LEU 45 - HG LEU 89 OK 24 96 - 25 - 2.1/3181=3, 3182/3.0=2, 3184/3.0=2, 3183=2...(11) QD1 LEU 65 - HG LEU 389 OK 21 96 - 22 - 2357/3.0=2, 792/3.7=2, 3.1/3173=2, 370/3.0=2...(9) QD1 LEU 87 - HG LEU 89 OK 21 100 - 21 - 3.1/3129=5, 5.0/1119=2, 3169/3.0=2, 370/3.0=2...(7) QD1 LEU 65 - HG LEU 89 OK 20 96 - 21 - 2357/3.0=2, 792/3.7=2, 3.1/3173=2, 370/3.0=2...(8) QD1 LEU 84 - HG LEU 389 OK 11 100 - 11 - ~2999=1, 3169/3.0=1 QD1 LEU 84 - HG LEU 89 OK 11 100 - 11 - ~2999=1 ?HB3 LEU 73 - HG LEU 89 lone 7 95 - 7 - ?HB3 LEU 73 - HG LEU 389 lone 6 95 - 7 - Peak 3176 from c13no.peaks (2.28, 1.73, 26.66 ppm; 4.35 A): 2 out of 28 assignments used, quality = 0.99: HB2 LEU 89 + HG LEU 89 OK 96 96 - 100 - 3.0=100 HB2 LEU 89 + HG LEU 389 OK 85 96 - 89 - 369/2.1=11, 368=11, 3.1/3181=10, 1.8/3173=9...(44) HB2 GLN 64 - HG LEU 389 OK 12 100 - 12 - 1144/5.7=1, 3171/3.0=1, 3182/2.1=1, 3180/2.1=1 HB2 GLN 64 - HG LEU 89 OK 12 100 - 12 - 1144/5.5=1, 3171/3.0=1, 3182/2.1=1, 3180/2.1=1 HB2 PRO 38 - HG LEU 389 lone 9 97 - 9 - 8/3.7=1 HB2 PRO 38 - HG LEU 89 lone 9 97 - 9 - 8/3.7=1 HB VAL 119 - HG LEU 389 lone 8 99 - 8 - 3960/3.7=2 HB VAL 119 - HG LEU 89 lone 8 99 - 8 - 3960/3.7=2 HG3 GLU 114 - HG LEU 389 lone 8 99 - 8 - HG3 GLU 114 - HG LEU 89 lone 7 99 - 7 - HG3 GLU 85 - HG LEU 389 lone 7 85 - 8 - 3171/3.0=1, 7.5/3173=1 HG2 PRO 58 - HG LEU 389 lone 6 89 - 7 - HG3 GLU 85 - HG LEU 89 lone 6 85 - 7 - 3171/3.0=1 HG2 PRO 58 - HG LEU 89 lone 6 89 - 7 - QB GLN 107 - HG LEU 389 lone 5 81 - 6 - ~3199=2, ~3194=1 QB GLN 107 - HG LEU 89 lone 4 81 - 6 - ~3199=2, ~3194=1 HG3 GLU 67 - HG LEU 389 lone 4 73 - 6 - HG3 GLU 67 - HG LEU 89 lone 4 73 - 5 - HG2 PRO 40 - HG LEU 389 lone 3 97 - 3 - HG2 PRO 40 - HG LEU 89 lone 3 97 - 3 - HG3 GLU 76 - HG LEU 389 lone 2 99 - 2 - HG2 PRO 97 - HG LEU 389 lone 2 99 - 2 - HG3 GLU 76 - HG LEU 89 lone 2 99 - 2 - HG2 PRO 97 - HG LEU 89 lone 2 99 - 2 - QG GLU 54 - HG LEU 389 lone 1 93 - 1 - QG GLU 54 - HG LEU 89 lone 1 93 - 1 - QG GLU 125 - HG LEU 389 lone 1 68 - 1 - QG GLU 125 - HG LEU 89 lone 1 68 - 1 - Peak 3177 from c13no.peaks (0.29, 3.94, 59.00 ppm; 4.66 A): 6 out of 16 assignments used, quality = 0.93: QD2 LEU 62 + HA LEU 389 OK 46 100 - 46 - 1133/3.0=5, 3148/6.0=4, 3141/5.3=4, 2311/3.6=4...(18) QD2 LEU 62 + HA LEU 89 OK 45 100 - 45 - 1133/3.0=5, 3148/6.0=4, 3141/5.4=4, 2311/3.6=4...(17) QD1 LEU 73 + HA LEU 389 OK 34 97 - 35 - 1133/3.0=4, 3148/6.0=4, 3141/5.3=4, 1124/6.4=3...(11) QD1 LEU 73 + HA LEU 89 OK 32 97 - 33 - 1133/3.0=4, 3148/6.0=4, 3141/5.4=3, 1124/5.9=3...(10) QD1 LEU 73 + HA GLN 382 OK 26 77 - 34 - 1924/5.4=7, 1073/3.6=7, 2963/6.1=4, 1635/7.3=4...(9) QD1 LEU 73 + HA GLN 82 OK 25 77 - 33 - 1924/5.3=7, 1073/3.6=7, 2963/6.2=4, 2969/6.2=3...(9) QD2 LEU 62 - HA GLN 382 OK 14 81 - 18 - 1073/3.6=3, 2972/5.4=2, 1081/6.9=2, 2969/6.1=2...(8) HB3 ARG 44 - HA LEU 389 OK 14 100 - 14 - 1133/3.0=2, 3141/5.3=2, 3148/6.0=1, 7.2/364=1 QD2 LEU 62 - HA GLN 82 OK 13 81 - 17 - 1073/3.6=3, 2972/5.3=2, 1081/7.0=2, 2969/6.2=1...(8) HB3 ARG 44 - HA LEU 89 OK 13 100 - 13 - 1133/3.0=2, 3141/5.4=2, 3148/6.0=1, 1124/5.9=1 HB3 ARG 44 - HA GLN 382 OK 13 82 - 16 - ~1055=3, 1073/3.6=2, 2972/5.4=1, 2969/6.1=1...(7) HB3 ARG 44 - HA GLN 82 OK 12 82 - 15 - ~1055=3, 1073/3.6=2, 2972/5.3=1, 2969/6.2=1 ?HB3 LEU 73 - HA LEU 389 lone 0 41 - 1 - ?HB3 LEU 73 - HA LEU 89 lone 0 41 - 1 - ?HB3 LEU 73 - HA GLN 382 lone 0 28 - 1 - ?HB3 LEU 73 - HA GLN 82 lone 0 28 - 1 - Peak 3178 from c13no.peaks (1.34, 0.81, 26.01 ppm; 3.28 A): 2 out of 20 assignments used, quality = 1.00: HB3 LEU 89 + QD1 LEU 89 OK 100 100 - 100 - 3.1=100 HB3 LEU 89 + QD1 LEU 389 OK 68 100 - 68 - 853=9, 1.8/369=8, 2.9/364=7, 3.0/3181=6...(36) HB3 LEU 86 - QD1 LEU 389 OK 24 100 - 24 - 3184/2.1=2, 3173/2.1=2, 3172/3.1=2, ~1886=2...(9) HB3 LEU 65 - QD1 LEU 389 OK 23 96 - 24 - 3184/2.1=2, 3172/3.1=2, 3173/2.1=2, 175/3.7=2...(9) HB3 LEU 86 - QD1 LEU 89 OK 23 100 - 23 - 3184/2.1=2, 3173/2.1=2, 3172/3.1=2, ~1886=2...(8) HB3 LEU 65 - QD1 LEU 89 OK 22 96 - 23 - 3184/2.1=2, 3172/3.1=2, 3173/2.1=2, 175/4.0=2...(8) HB3 LEU 89 - QD1 LEU 345 OK 16 60 - 27 - 853=4, 1.8/369=3, 3.0/3181=3, 2.9/364=2...(9) HB3 LEU 89 - QD1 LEU 45 OK 16 60 - 27 - 853=4, 1.8/369=3, 3.0/3181=3, 2.9/364=2...(9) HB3 LEU 62 - QD1 LEU 389 OK 11 76 - 15 - 3173/2.1=1, 1.8/3179=1 HB3 LEU 62 - QD1 LEU 89 OK 11 76 - 14 - HB3 LEU 62 - QD1 LEU 345 poor 9 39 - 23 - 2285/3.1=2, 3184/2.1=1, 3.0/749=1, ~45=1 HB3 LEU 62 - QD1 LEU 45 poor 9 39 - 23 - 2285/3.1=2, 3184/2.1=1, 3.0/749=1, ~45=1 HB3 LEU 65 - QD1 LEU 345 lone 4 54 - 7 - HB3 LEU 65 - QD1 LEU 45 lone 4 54 - 7 - HB3 LEU 86 - QD1 LEU 45 lone 3 61 - 4 - HB3 LEU 86 - QD1 LEU 345 lone 3 61 - 4 - ?HB3 LEU 73 - QD1 LEU 389 lone 2 84 - 2 - ?HB3 LEU 73 - QD1 LEU 89 lone 2 84 - 2 - ?HB3 LEU 73 - QD1 LEU 345 lone 0 45 - 1 - ?HB3 LEU 73 - QD1 LEU 45 lone 0 45 - 1 - Peak 3179 from c13no.peaks (1.74, 0.81, 26.01 ppm; 3.08 A): 2 out of 52 assignments used, quality = 1.00: HG LEU 89 + QD1 LEU 89 OK 100 100 - 100 - 2.1=100 HG LEU 89 + QD1 LEU 389 OK 58 100 - 58 - 3181=9, 3.0/369=5, 3174/2.1=5, 3.0/853=5...(28) HB2 LEU 45 - QD1 LEU 45 OK 44 45 - 96 - 3.1=94, ~1942=6, 4.0/688=6, 1.8/1939=4...(11) HB2 LEU 45 - QD1 LEU 345 OK 24 45 - 53 - 1.8/1947=7, 4.0/688=5, 3.0/1938=4, ~1942=4...(28) HB2 LEU 45 - QD1 LEU 389 OK 20 85 - 24 - 1.8/1947=3, 3.0/1938=2, ~1946=2, ~1942=1...(10) HB2 LEU 45 - QD1 LEU 89 OK 20 85 - 24 - 1.8/1947=3, 3.0/1938=2, ~1946=2, ~1942=1...(10) HG LEU 89 - QD1 LEU 345 OK 14 60 - 23 - 3181=4, 3.0/369=2, 3.0/853=2, 3174/2.1=2...(7) HG LEU 89 - QD1 LEU 45 OK 14 60 - 23 - 3181=4, 3.0/853=2, 3.0/369=2, 3174/2.1=2...(7) HB2 LEU 62 - QD1 LEU 389 OK 12 90 - 13 - 1.8/3178=1 HB2 LEU 62 - QD1 LEU 89 OK 12 90 - 13 - QB LEU 84 - QD1 LEU 389 OK 11 85 - 13 - 2999/3.1=2, 3015/7.2=2, 322/2.1=1 QB LEU 84 - QD1 LEU 89 OK 11 85 - 12 - 2999/3.1=2, 3015/7.4=1, 322/2.1=1 HB2 LEU 62 - QD1 LEU 345 OK 10 50 - 21 - 42/2.1=1, 45/3.1=1, 3.0/749=1, ~2286=1...(6) HB2 LEU 62 - QD1 LEU 45 OK 10 50 - 21 - 42/2.1=1, 45/3.1=1, 3.0/749=1, 3183/2.1=1 HB2 LEU 86 - QD1 LEU 389 OK 10 63 - 16 - 1.8/3178=2, ~1886=2, ~1888=1, ~3173=1...(7) HB2 LEU 86 - QD1 LEU 89 poor 10 63 - 16 - 1.8/3178=2, ~1886=2, ~1888=1, ~3173=1...(7) QD LYS 80 - QD1 LEU 345 poor 9 60 - 15 - 2853/2.1=2, ~2860=1, ~2849=1 QD LYS 80 - QD1 LEU 45 poor 9 60 - 15 - 2853/2.1=2, ~2849=1, ~2860=1 HG2 ARG 70 - QD1 LEU 389 lone 8 99 - 8 - 2574/2.1=2 HG2 ARG 70 - QD1 LEU 89 lone 7 99 - 7 - 2574/2.1=2 QD LYS 80 - QD1 LEU 389 lone 5 100 - 5 - 2853/2.1=1 QD LYS 80 - QD1 LEU 89 lone 5 100 - 5 - 2853/2.1=1 HG3 PRO 109 - QD1 LEU 389 lone 5 96 - 5 - 5.0/1258=1, 7.8/3194=1 HG3 PRO 109 - QD1 LEU 89 lone 5 96 - 5 - 5.0/1258=1, 7.8/3194=1 QB LEU 84 - QD1 LEU 345 lone 4 45 - 8 - QB LEU 84 - QD1 LEU 45 lone 4 45 - 8 - HG2 ARG 70 - QD1 LEU 345 lone 2 58 - 4 - HG2 ARG 70 - QD1 LEU 45 lone 2 58 - 4 - HB3 ARG 108 - QD1 LEU 389 lone 1 65 - 2 - HB3 ARG 108 - QD1 LEU 89 lone 1 65 - 2 - HG3 PRO 109 - QD1 LEU 345 lone 1 54 - 2 - HG3 PRO 109 - QD1 LEU 45 lone 1 54 - 2 - HG3 ARG 103 - QD1 LEU 389 lone 1 99 - 1 - HB2 ARG 108 - QD1 LEU 389 lone 1 65 - 2 - HB2 ARG 108 - QD1 LEU 89 lone 1 65 - 2 - HG3 ARG 103 - QD1 LEU 89 lone 1 99 - 1 - HB2 LEU 86 - QD1 LEU 45 lone 1 31 - 3 - HB2 LEU 86 - QD1 LEU 345 lone 1 31 - 3 - HG3 ARG 123 - QD1 LEU 389 lone 1 90 - 1 - HG3 ARG 123 - QD1 LEU 89 lone 1 90 - 1 - HG3 ARG 103 - QD1 LEU 345 lone 0 59 - 1 - HG3 ARG 103 - QD1 LEU 45 lone 0 59 - 1 - HB2 ARG 108 - QD1 LEU 45 lone 0 33 - 1 - HB2 ARG 108 - QD1 LEU 345 lone 0 33 - 1 - HG3 ARG 123 - QD1 LEU 345 lone 0 50 - 0 - HG3 ARG 123 - QD1 LEU 45 lone 0 50 - 0 - HB3 ARG 108 - QD1 LEU 345 lone 0 33 - 1 - HB3 ARG 108 - QD1 LEU 45 lone 0 33 - 1 - ?HB3 LEU 73 - QD1 LEU 389 lone 0 30 - 0 - ?HB3 LEU 73 - QD1 LEU 89 lone 0 30 - 0 - ?HB3 LEU 73 - QD1 LEU 45 lone 0 14 - 0 - ?HB3 LEU 73 - QD1 LEU 345 lone 0 14 - 0 - Peak 3180 from c13no.peaks (2.28, 0.81, 26.01 ppm; 3.43 A): 2 out of 56 assignments used, quality = 0.99: HB2 LEU 89 + QD1 LEU 89 OK 96 96 - 100 - 3.1=100 HB2 LEU 89 + QD1 LEU 389 OK 68 96 - 71 - 369=10, 1.8/853=9, 2.9/364=7, 3.0/3181=7...(36) HB2 LEU 89 - QD1 LEU 345 OK 16 54 - 29 - 369=4, 1.8/853=4, 3.0/3181=3, 2.9/364=2...(10) HB2 LEU 89 - QD1 LEU 45 OK 16 54 - 29 - 369=4, 1.8/853=4, 3.0/3181=3, 2.9/364=2...(10) HB2 GLN 64 - QD1 LEU 389 lone 8 100 - 8 - 1144/4.9=1 HB2 GLN 64 - QD1 LEU 89 lone 7 100 - 7 - 1144/4.8=1 HB2 PRO 38 - QD1 LEU 389 lone 6 97 - 6 - HB2 PRO 38 - QD1 LEU 89 lone 6 97 - 6 - HG3 GLU 114 - QD1 LEU 389 lone 6 99 - 6 - HG3 GLU 114 - QD1 LEU 89 lone 5 99 - 5 - HB VAL 119 - QD1 LEU 389 lone 5 99 - 5 - 3960/3.7=1 HG3 GLU 85 - QD1 LEU 389 lone 5 85 - 6 - HB VAL 119 - QD1 LEU 89 lone 5 99 - 5 - HG3 GLU 85 - QD1 LEU 89 lone 5 85 - 5 - HG2 PRO 58 - QD1 LEU 389 lone 4 89 - 4 - QB GLN 107 - QD1 LEU 389 lone 4 81 - 5 - 3.2/3194=1 QB GLN 107 - QD1 LEU 89 lone 4 81 - 5 - 3.2/3194=1 HG2 PRO 58 - QD1 LEU 89 lone 4 89 - 4 - HG3 GLU 67 - QD1 LEU 389 lone 3 73 - 4 - HG3 GLU 67 - QD1 LEU 89 lone 2 73 - 3 - HG2 PRO 40 - QD1 LEU 389 lone 2 97 - 2 - HG2 PRO 40 - QD1 LEU 89 lone 2 97 - 2 - HB2 GLN 64 - QD1 LEU 345 lone 2 60 - 3 - HG2 PRO 97 - QD1 LEU 389 lone 2 99 - 2 - HB2 GLN 64 - QD1 LEU 45 lone 2 60 - 3 - HG2 PRO 97 - QD1 LEU 89 lone 2 99 - 2 - HG3 GLU 76 - QD1 LEU 389 lone 1 99 - 1 - HG3 GLU 76 - QD1 LEU 89 lone 1 99 - 1 - QG GLU 54 - QD1 LEU 389 lone 1 93 - 1 - QG GLU 54 - QD1 LEU 89 lone 1 93 - 1 - HG2 PRO 40 - QD1 LEU 45 lone 1 56 - 1 - HG2 PRO 40 - QD1 LEU 345 lone 1 56 - 1 - HG3 GLU 85 - QD1 LEU 345 lone 1 45 - 1 - HG3 GLU 85 - QD1 LEU 45 lone 1 45 - 1 - QB GLN 107 - QD1 LEU 345 lone 1 42 - 1 - QB GLN 107 - QD1 LEU 45 lone 1 42 - 1 - HG2 PRO 97 - QD1 LEU 345 lone 1 59 - 1 - HG2 PRO 97 - QD1 LEU 45 lone 1 59 - 1 - HG3 GLU 114 - QD1 LEU 45 lone 1 58 - 1 - HG3 GLU 114 - QD1 LEU 345 lone 1 58 - 1 - HB2 PRO 38 - QD1 LEU 45 lone 1 56 - 1 - HB2 PRO 38 - QD1 LEU 345 lone 1 56 - 1 - HB VAL 119 - QD1 LEU 45 lone 0 58 - 1 - HB VAL 119 - QD1 LEU 345 lone 0 58 - 1 - HG2 PRO 58 - QD1 LEU 345 lone 0 48 - 1 - HG2 PRO 58 - QD1 LEU 45 lone 0 48 - 1 - HG3 GLU 76 - QD1 LEU 345 lone 0 59 - 0 - HG3 GLU 76 - QD1 LEU 45 lone 0 59 - 0 - QG GLU 125 - QD1 LEU 389 lone 0 68 - 0 - QG GLU 125 - QD1 LEU 89 lone 0 68 - 0 - HG3 GLU 67 - QD1 LEU 345 lone 0 38 - 1 - HG3 GLU 67 - QD1 LEU 45 lone 0 38 - 1 - QG GLU 54 - QD1 LEU 45 lone 0 52 - 0 - QG GLU 54 - QD1 LEU 345 lone 0 52 - 0 - QG GLU 125 - QD1 LEU 345 lone 0 35 - 0 - QG GLU 125 - QD1 LEU 45 lone 0 35 - 0 - Peak 3181 from c13no.peaks (0.82, 1.73, 26.66 ppm; 3.49 A): 2 out of 10 assignments used, quality = 1.00: QD1 LEU 89 + HG LEU 89 OK 100 100 - 100 - 2.1=100 QD1 LEU 89 + HG LEU 389 OK 67 100 - 67 - 369/3.0=7, 853/3.0=7, 2.1/3174=7, 3179=6...(31) QD1 LEU 45 - HG LEU 389 OK 28 100 - 28 - 369/3.0=3, 853/3.0=3, 2.1/3174=3, 364/3.7=2...(12) QD1 LEU 45 - HG LEU 89 OK 28 100 - 28 - 369/3.0=3, 853/3.0=3, 2.1/3174=3, 364/3.7=2...(12) QD2 LEU 93 - HG LEU 389 lone 6 81 - 7 - 7.5/1167=1 QD2 LEU 93 - HG LEU 89 lone 6 81 - 7 - 7.5/1167=1 HG LEU 73 - HG LEU 389 lone 6 65 - 8 - ~1918=1 HG LEU 73 - HG LEU 89 lone 5 65 - 8 - ~1918=1 ?HB3 LEU 73 - HG LEU 389 lone 3 99 - 4 - ?HB3 LEU 73 - HG LEU 89 lone 3 99 - 3 - Peak 3182 from c13no.peaks (2.28, 0.74, 23.43 ppm; 3.66 A): 2 out of 56 assignments used, quality = 0.99: HB2 LEU 89 + QD2 LEU 89 OK 96 96 - 100 - 3.1=100 HB2 LEU 89 + QD2 LEU 389 OK 73 96 - 76 - 369/2.1=9, 370=8, 1.8/3184=7, 3176/2.1=7...(36) HB2 LEU 89 - QD2 LEU 345 OK 30 92 - 32 - 369/2.1=4, 370=3, 1.8/3184=3, ~853=3...(15) HB2 LEU 89 - QD2 LEU 45 OK 30 92 - 32 - 369/2.1=4, 370=3, 1.8/3184=3, ~853=3...(14) HB2 GLN 64 - QD2 LEU 389 OK 13 100 - 13 - 1144/4.9=1, 3171/3.1=1, 4.6/936=1 HB2 GLN 64 - QD2 LEU 89 OK 12 100 - 12 - 1144/4.8=1 HG3 GLU 114 - QD2 LEU 389 lone 9 99 - 9 - 5.2/1287=1 HG3 GLU 114 - QD2 LEU 89 lone 8 99 - 8 - 5.2/1287=1 HG3 GLU 85 - QD2 LEU 389 lone 8 85 - 9 - 5.0/1091=1 HG3 GLU 85 - QD2 LEU 89 lone 7 85 - 9 - 5.0/1091=1 HB2 PRO 38 - QD2 LEU 389 lone 7 97 - 7 - HB VAL 119 - QD2 LEU 389 lone 7 99 - 7 - 3960/3.7=1 HB2 PRO 38 - QD2 LEU 89 lone 7 97 - 7 - HB VAL 119 - QD2 LEU 89 lone 6 99 - 6 - 3960/4.0=1 HG3 GLU 67 - QD2 LEU 389 lone 5 73 - 7 - HB2 GLN 64 - QD2 LEU 345 lone 5 98 - 5 - HG3 GLU 67 - QD2 LEU 89 lone 5 73 - 7 - HB2 GLN 64 - QD2 LEU 45 lone 5 98 - 5 - HG2 PRO 58 - QD2 LEU 389 lone 5 89 - 5 - HG2 PRO 58 - QD2 LEU 89 lone 4 89 - 5 - QB GLN 107 - QD2 LEU 389 lone 4 81 - 5 - 3.2/3199=2 QB GLN 107 - QD2 LEU 89 lone 4 81 - 5 - 3.2/3199=2 HG2 PRO 97 - QD2 LEU 389 lone 3 99 - 3 - HG2 PRO 97 - QD2 LEU 89 lone 3 99 - 3 - HG3 GLU 76 - QD2 LEU 389 lone 3 99 - 3 - HG3 GLU 76 - QD2 LEU 89 lone 3 99 - 3 - HG2 PRO 40 - QD2 LEU 389 lone 2 97 - 2 - HG2 PRO 40 - QD2 LEU 89 lone 2 97 - 2 - HG3 GLU 85 - QD2 LEU 345 lone 2 81 - 3 - HG3 GLU 85 - QD2 LEU 45 lone 2 81 - 3 - HG2 PRO 97 - QD2 LEU 345 lone 2 97 - 2 - HG3 GLU 76 - QD2 LEU 345 lone 2 97 - 2 - HG3 GLU 76 - QD2 LEU 45 lone 1 97 - 2 - HG2 PRO 97 - QD2 LEU 45 lone 1 97 - 1 - QB GLN 107 - QD2 LEU 345 lone 1 77 - 2 - QB GLN 107 - QD2 LEU 45 lone 1 77 - 2 - QG GLU 54 - QD2 LEU 389 lone 1 93 - 1 - HG2 PRO 40 - QD2 LEU 45 lone 1 94 - 1 - HB VAL 119 - QD2 LEU 345 lone 1 96 - 1 - QG GLU 54 - QD2 LEU 89 lone 1 93 - 1 - HB VAL 119 - QD2 LEU 45 lone 1 96 - 1 - HG3 GLU 67 - QD2 LEU 345 lone 1 70 - 2 - HG2 PRO 40 - QD2 LEU 345 lone 1 94 - 1 - HG3 GLU 67 - QD2 LEU 45 lone 1 70 - 2 - HG3 GLU 114 - QD2 LEU 345 lone 1 96 - 1 - HG3 GLU 114 - QD2 LEU 45 lone 1 96 - 1 - HB2 PRO 38 - QD2 LEU 45 lone 1 94 - 1 - HB2 PRO 38 - QD2 LEU 345 lone 1 94 - 1 - HG2 PRO 58 - QD2 LEU 345 lone 1 85 - 1 - HG2 PRO 58 - QD2 LEU 45 lone 1 85 - 1 - QG GLU 54 - QD2 LEU 45 lone 1 90 - 1 - QG GLU 54 - QD2 LEU 345 lone 1 90 - 1 - QG GLU 125 - QD2 LEU 389 lone 0 68 - 1 - QG GLU 125 - QD2 LEU 89 lone 0 68 - 1 - QG GLU 125 - QD2 LEU 345 lone 0 65 - 0 - QG GLU 125 - QD2 LEU 45 lone 0 65 - 0 - Peak 3183 from c13no.peaks (1.74, 0.74, 23.43 ppm; 2.89 A): 3 out of 52 assignments used, quality = 1.00: HG LEU 89 + QD2 LEU 89 OK 100 100 - 100 - 2.1=100 HB2 LEU 45 + QD2 LEU 45 OK 69 81 - 85 - 3.1=78, 1.8/1942=11, ~1939=5, 1941/2.1=4...(11) HG LEU 89 + QD2 LEU 389 OK 51 100 - 51 - 3181/2.1=6, 3174=6, 3.0/3184=4, 3176/3.1=3...(28) HB2 LEU 45 - QD2 LEU 345 OK 37 81 - 46 - 1.8/1942=6, ~1947=3, 3.0/1937=3, ~1939=3...(25) HG LEU 89 - QD2 LEU 345 OK 19 98 - 19 - 3181/2.1=3, 3174=2, 3.0/3182=1, 3.0/3184=1 HG LEU 89 - QD2 LEU 45 OK 18 98 - 19 - 3181/2.1=3, 3174=2, 3.0/3182=1, 3.0/3184=1 HB2 LEU 62 - QD2 LEU 345 OK 18 87 - 20 - 3.0/1942=1, 1.8/3184=1, 42/2.1=1, 45/3.1=1...(6) HB2 LEU 62 - QD2 LEU 45 OK 18 87 - 20 - 3.0/1942=1, 42/2.1=1, 1.8/3184=1, 45/3.1=1 HB2 LEU 45 - QD2 LEU 389 OK 18 85 - 21 - 1.8/1946=2, 3.0/1937=2, ~1947=1, 3179/2.1=1...(6) HB2 LEU 45 - QD2 LEU 89 OK 17 85 - 20 - 1.8/1946=2, 3.0/1937=2, ~1947=1, 3179/2.1=1...(7) QD LYS 80 - QD2 LEU 345 OK 17 98 - 17 - 2853=2, 3.3/2860=2, 3.3/2849=2, 2.5/1943=1...(6) QD LYS 80 - QD2 LEU 45 OK 16 98 - 17 - 2853=2, 3.3/2860=2, 3.3/2849=2, 2.5/1943=1...(6) QB LEU 84 - QD2 LEU 389 OK 14 85 - 17 - 322=2, 2999/3.1=2, 2.5/318=1 QB LEU 84 - QD2 LEU 89 OK 14 85 - 16 - 322=2, 2999/3.1=2, 2.5/318=1 HB2 LEU 86 - QD2 LEU 389 OK 12 63 - 20 - 1.8/3184=2, 3.1/3049=2, ~1886=1, 4.1/1104=1...(7) HB2 LEU 62 - QD2 LEU 389 OK 12 90 - 13 - HB2 LEU 86 - QD2 LEU 89 OK 11 63 - 18 - 1.8/3184=2, 3.1/3049=2, ~1886=1, ~1888=1 HB2 LEU 62 - QD2 LEU 89 OK 11 90 - 12 - HG2 ARG 70 - QD2 LEU 389 OK 11 99 - 11 - 2574=2, 1.8/2572=1, 2.5/2573=1 HG2 ARG 70 - QD2 LEU 89 OK 10 99 - 11 - 2574=2, 1.8/2572=1, 2.5/2573=1 QB LEU 84 - QD2 LEU 345 poor 9 81 - 11 - 322=1 QB LEU 84 - QD2 LEU 45 poor 9 81 - 11 - 322=1 QD LYS 80 - QD2 LEU 389 lone 7 100 - 7 - QD LYS 80 - QD2 LEU 89 lone 7 100 - 7 - HG2 ARG 70 - QD2 LEU 345 lone 6 96 - 6 - 2574=1 HG2 ARG 70 - QD2 LEU 45 lone 5 96 - 5 - HB2 LEU 86 - QD2 LEU 345 lone 3 59 - 5 - HB2 LEU 86 - QD2 LEU 45 lone 3 59 - 5 - HG3 PRO 109 - QD2 LEU 389 lone 3 96 - 3 - HG3 PRO 109 - QD2 LEU 89 lone 2 96 - 3 - HG3 PRO 109 - QD2 LEU 345 lone 1 92 - 1 - HG3 PRO 109 - QD2 LEU 45 lone 1 92 - 1 - HG3 ARG 103 - QD2 LEU 389 lone 1 99 - 1 - HG3 ARG 103 - QD2 LEU 89 lone 1 99 - 1 - HB3 ARG 108 - QD2 LEU 389 lone 1 65 - 2 - HB3 ARG 108 - QD2 LEU 89 lone 1 65 - 1 - HB2 ARG 108 - QD2 LEU 389 lone 1 65 - 1 - HB2 ARG 108 - QD2 LEU 89 lone 1 65 - 1 - HG3 ARG 103 - QD2 LEU 345 lone 1 97 - 1 - HG3 ARG 103 - QD2 LEU 45 lone 1 97 - 1 - HG3 ARG 123 - QD2 LEU 389 lone 1 90 - 1 - HG3 ARG 123 - QD2 LEU 89 lone 1 90 - 1 - HB2 ARG 108 - QD2 LEU 345 lone 1 62 - 1 - HB2 ARG 108 - QD2 LEU 45 lone 1 62 - 1 - HB3 ARG 108 - QD2 LEU 345 lone 0 62 - 1 - HB3 ARG 108 - QD2 LEU 45 lone 0 62 - 1 - HG3 ARG 123 - QD2 LEU 345 lone 0 87 - 0 - HG3 ARG 123 - QD2 LEU 45 lone 0 87 - 0 - ?HB3 LEU 73 - QD2 LEU 389 lone 0 30 - 0 - ?HB3 LEU 73 - QD2 LEU 89 lone 0 30 - 0 - ?HB3 LEU 73 - QD2 LEU 345 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 45 lone 0 28 - 0 - Peak 3184 from c13no.peaks (1.34, 0.74, 23.43 ppm; 2.99 A): 2 out of 20 assignments used, quality = 0.95: HB3 LEU 89 + QD2 LEU 89 OK 89 100 - 89 - 3.1=86, 2.9/856=5, ~364=3, 4.0/3198=3...(6) HB3 LEU 89 + QD2 LEU 389 OK 59 100 - 59 - 853/2.1=6, 2.9/856=5, 1.8/3182=4, 3169=4...(31) HB3 LEU 86 - QD2 LEU 389 OK 25 100 - 26 - 3.1/3049=2, 3178/2.1=2, 3173/2.1=2, 3172/3.1=2...(10) HB3 LEU 65 - QD2 LEU 389 OK 24 96 - 26 - 179=2, 3178/2.1=2, 3172/3.1=2, 1.8/173=2...(9) HB3 LEU 65 - QD2 LEU 89 OK 24 96 - 25 - 179=2, 3178/2.1=2, 3172/3.1=2, 1.8/173=2...(9) HB3 LEU 86 - QD2 LEU 89 OK 23 100 - 24 - 3178/2.1=2, 3172/3.1=2, 3173/2.1=2, 3.1/3049=2...(9) HB3 LEU 89 - QD2 LEU 345 OK 21 98 - 22 - 853/2.1=3, 1.8/3182=2, 3169=2, ~369=2...(8) HB3 LEU 89 - QD2 LEU 45 OK 21 98 - 22 - 853/2.1=3, 1.8/3182=2, 3169=2, ~369=2...(8) HB3 LEU 62 - QD2 LEU 345 OK 15 72 - 21 - 3.0/1942=2, 2285/3.1=1, 1.8/1944=1, 3.0/750=1 HB3 LEU 62 - QD2 LEU 45 OK 15 72 - 21 - 3.0/1942=2, 2285/3.1=1, 1.8/1944=1, 3.0/750=1 HB3 LEU 62 - QD2 LEU 389 OK 10 76 - 13 - HB3 LEU 62 - QD2 LEU 89 poor 10 76 - 13 - HB3 LEU 65 - QD2 LEU 345 lone 7 92 - 7 - HB3 LEU 65 - QD2 LEU 45 lone 6 92 - 7 - HB3 LEU 86 - QD2 LEU 345 lone 6 98 - 6 - HB3 LEU 86 - QD2 LEU 45 lone 6 98 - 6 - ?HB3 LEU 73 - QD2 LEU 389 lone 2 84 - 2 - ?HB3 LEU 73 - QD2 LEU 89 lone 1 84 - 2 - ?HB3 LEU 73 - QD2 LEU 345 lone 1 80 - 1 - ?HB3 LEU 73 - QD2 LEU 45 lone 1 80 - 1 - Peak 3185 from c13no.peaks (3.10, 0.74, 23.43 ppm; 4.25 A): 11 out of 20 assignments used, quality = 0.92: HB2 PHE 92 + QD2 LEU 389 OK 31 100 - 31 - 2.4/3200=7, 3168/3.7=4, 3234=4, 1158/7.6=2...(10) HB2 PHE 92 + QD2 LEU 89 OK 29 100 - 30 - 2.4/3200=6, 3168/4.0=4, 3234=4, 1158/7.7=3...(11) HA CYS 69 + QD2 LEU 389 OK 22 89 - 25 - 2554/6.2=3, 3168/3.7=3, 3.0/2560=3, 2556=2...(9) HA CYS 69 + QD2 LEU 89 OK 21 89 - 24 - 2554/6.5=3, 3168/4.0=3, 3.0/2560=2, 2556=2...(9) HE2 LYS 80 + QD2 LEU 345 OK 21 83 - 25 - 2.5/2853=5, 4.8/2860=3, 4.8/2849=3, 2870/2.1=3...(9) HE2 LYS 80 + QD2 LEU 45 OK 20 83 - 25 - 2.5/2853=5, 4.8/2860=3, 4.8/2849=3, 2870/2.1=3...(9) HD2 ARG 66 + QD2 LEU 389 OK 18 97 - 19 - 3150/6.2=3, 3.3/2427=2, 3168/3.7=2, 2.5/2413=2...(6) HD2 ARG 66 + QD2 LEU 89 OK 17 97 - 18 - 3150/6.5=3, 3.3/2427=2, 3168/4.0=2, 2.5/2413=2...(6) HB2 PHE 92 + QD2 LEU 345 OK 16 98 - 16 - 2.4/3200=5, 3234=2, 4.4/1953=1, ~145=1...(6) HB2 PHE 92 + QD2 LEU 45 OK 15 98 - 15 - 2.4/3200=4, 3234=2, 4.4/1953=1, ~3232=1...(6) HE2 LYS 80 + QD2 LEU 389 OK 10 87 - 12 - 2.5/2853=2, 4.8/2860=1, 4.8/2849=1 HE2 LYS 80 - QD2 LEU 89 poor 10 87 - 11 - 2.5/2853=2, 4.8/2860=1 HA CYS 69 - QD2 LEU 345 lone 7 85 - 8 - 3.0/2563=1, 3.0/2560=1, 3.6/990=1 HA CYS 69 - QD2 LEU 45 lone 6 85 - 7 - 3.0/2563=1, 3.0/2560=1 HD2 ARG 66 - QD2 LEU 345 lone 6 94 - 6 - HD2 ARG 66 - QD2 LEU 45 lone 6 94 - 6 - HB2 CYS 49 - QD2 LEU 345 lone 5 83 - 6 - 7.1/1954=3, 6.6/2010=1 HB2 CYS 49 - QD2 LEU 45 lone 5 83 - 6 - 7.1/1954=2, 6.6/2010=1 HB2 CYS 49 - QD2 LEU 389 lone 3 87 - 3 - HB2 CYS 49 - QD2 LEU 89 lone 3 87 - 3 - Peak 3186 from c13no.peaks (7.77, 1.73, 26.66 ppm; 5.08 A): 3 out of 10 assignments used, quality = 0.93: H GLU 90 + HG LEU 89 OK 75 85 - 88 - 5.5=77, 1891/3.0=12, 1144/3.0=11, 4.6/1156=9...(13) H GLU 90 + HG LEU 389 OK 61 85 - 72 - 1145=14, 4.8/3181=9, 1889/3.0=8, 1891/3.0=8...(21) H ALA 117 + HG LEU 389 OK 28 99 - 28 - 1889/3.0=5, 1298/7.3=4, 1891/3.0=4, 533/5.2=3...(13) H ALA 117 - HG LEU 89 OK 26 99 - 27 - 1889/3.0=4, 1298/7.1=4, 1891/3.0=3, 533/5.2=3...(11) H GLY 94 - HG LEU 389 OK 20 98 - 20 - 7.5/1167=4, 1889/3.0=2, 1891/3.0=2, 1180/2.1=2...(8) H GLY 94 - HG LEU 89 OK 19 98 - 19 - 7.5/1167=4, 1889/3.0=2, 1180/2.1=2, 1891/3.0=2...(8) H ALA 61 - HG LEU 389 lone 6 76 - 8 - ~1598=1 H ALA 61 - HG LEU 89 lone 6 76 - 7 - ~1598=1 H VAL 77 - HG LEU 389 lone 3 92 - 4 - H VAL 77 - HG LEU 89 lone 3 92 - 4 - Peak 3187 from c13no.peaks (8.51, 1.73, 26.66 ppm; 5.15 A): 2 out of 12 assignments used, quality = 1.00: H LEU 89 + HG LEU 89 OK 99 100 - 99 - 5.2=95, 3196/2.1=13, 4.6/1145=12, 1131/3.0=12...(18) H LEU 89 + HG LEU 389 OK 85 100 - 85 - 4.6/1145=11, 3196/2.1=10, 3189/3.0=9, 4.0/3176=9...(30) H ALA 116 - HG LEU 389 OK 37 100 - 37 - 979/2.1=4, 3189/3.0=4, 3196/2.1=4, 3188/3.0=3...(16) H ALA 116 - HG LEU 89 OK 36 100 - 36 - 979/2.1=4, 3189/3.0=4, 3196/2.1=4, 3188/3.0=3...(16) H LEU 68 - HG LEU 389 OK 20 100 - 20 - 3198/2.1=3, 3189/3.0=2, 3191/3.7=2, 3196/2.1=2...(7) H LEU 68 - HG LEU 89 OK 19 100 - 19 - 3198/2.1=3, 3189/3.0=2, 3191/3.7=2, 3196/2.1=2...(7) H GLN 59 - HG LEU 389 OK 15 85 - 17 - 3189/3.0=2, 3188/3.0=2, 3191/3.7=1, 3196/2.1=1...(8) H GLN 59 - HG LEU 89 OK 14 85 - 17 - 3189/3.0=2, 3188/3.0=2, 3191/3.7=1, 3196/2.1=1...(7) H GLN 101 - HG LEU 389 OK 13 96 - 14 - 1138/7.3=2, 3188/3.0=2, 3189/3.0=1, 3196/2.1=1...(6) H GLN 101 - HG LEU 89 OK 12 96 - 13 - 1138/7.1=2, 3188/3.0=1, 3196/2.1=1, 3189/3.0=1...(6) H GLY 127 - HG LEU 389 lone 2 85 - 2 - H GLY 127 - HG LEU 89 lone 2 85 - 2 - Peak 3188 from c13no.peaks (8.50, 1.33, 42.58 ppm; 4.23 A): 2 out of 24 assignments used, quality = 1.00: H LEU 89 + HB3 LEU 89 OK 99 99 - 100 - 4.0=100 H LEU 89 + HB3 LEU 389 OK 72 99 - 73 - 1131=9, 3189/1.8=8, 3.0/866=7, 3196/3.1=6...(27) H ALA 116 - HB3 LEU 389 OK 29 99 - 29 - 3189/1.8=4, 3191/3.0=3, 979/3.1=3, 3196/3.1=2...(12) H ALA 116 - HB3 LEU 89 OK 28 99 - 28 - 3189/1.8=3, 3191/2.9=3, 979/3.1=3, 3196/3.1=2...(12) H LEU 68 - HB3 LEU 389 OK 17 95 - 18 - 3189/1.8=2, 404/4.2=2, 3191/3.0=2, 3198/3.1=2...(8) H LEU 68 - HB3 LEU 89 OK 16 95 - 17 - 3189/1.8=2, 3191/2.9=2, 404/4.6=2, 3198/3.1=2...(8) H GLN 59 - HB3 LEU 389 OK 13 97 - 13 - 3189/1.8=1, 3191/3.0=1, 404/4.2=1, 838/3.0=1 H GLN 59 - HB3 LEU 89 OK 13 97 - 13 - 3189/1.8=1, 3191/2.9=1, 838/3.0=1 H GLN 101 - HB3 LEU 389 OK 12 100 - 12 - 1138/5.5=2, 3189/1.8=1, 3191/3.0=1, 1131=1 H GLN 101 - HB3 LEU 89 OK 11 100 - 11 - 1138/5.7=2, 3189/1.8=1, 3191/2.9=1, 1131=1 H GLN 59 -?HB3 LEU 373 lone 3 47 - 5 - H GLN 59 -?HB3 LEU 73 lone 2 47 - 5 - H LEU 89 -?HB3 LEU 373 lone 2 48 - 3 - H LEU 89 -?HB3 LEU 73 lone 2 48 - 3 - H GLY 127 - HB3 LEU 389 lone 2 97 - 2 - H GLY 127 - HB3 LEU 89 lone 1 97 - 1 - H ALA 116 -?HB3 LEU 73 lone 1 49 - 2 - H ALA 116 -?HB3 LEU 373 lone 1 49 - 2 - H LEU 68 -?HB3 LEU 373 lone 1 44 - 1 - H LEU 68 -?HB3 LEU 73 lone 1 44 - 1 - H GLN 101 -?HB3 LEU 73 lone 0 51 - 1 - H GLN 101 -?HB3 LEU 373 lone 0 51 - 1 - H GLY 127 -?HB3 LEU 373 lone 0 47 - 0 - H GLY 127 -?HB3 LEU 73 lone 0 47 - 0 - Peak 3189 from c13no.peaks (8.51, 2.27, 42.58 ppm; 4.20 A): 2 out of 12 assignments used, quality = 1.00: H LEU 89 + HB2 LEU 89 OK 100 100 - 100 - 4.0=100 H LEU 89 + HB2 LEU 389 OK 70 100 - 70 - 1131/1.8=9, 3.0/362=7, 3196/3.1=6, 3191/3.0=6...(25) H ALA 116 - HB2 LEU 389 OK 30 100 - 30 - 3188/1.8=3, 3191/3.0=3, 3198/3.1=3, 3196/3.1=2...(11) H ALA 116 - HB2 LEU 89 OK 28 100 - 29 - 3188/1.8=3, 3191/2.9=3, 3198/3.1=3, 3196/3.1=2...(11) H LEU 68 - HB2 LEU 389 OK 18 100 - 18 - 404/4.2=2, 3191/3.0=2, 3188/1.8=2, 3198/3.1=2...(8) H LEU 68 - HB2 LEU 89 OK 17 100 - 17 - 3191/2.9=2, 3188/1.8=2, 3198/3.1=2, 404/4.6=2...(7) H GLN 59 - HB2 LEU 389 OK 12 85 - 15 - 3188/1.8=1, 3191/3.0=1, 404/4.2=1 H GLN 59 - HB2 LEU 89 OK 12 85 - 14 - 3188/1.8=1, 3191/2.9=1 H GLN 101 - HB2 LEU 389 OK 11 96 - 12 - 1138/5.5=2, 3188/1.8=1, 3191/3.0=1 H GLN 101 - HB2 LEU 89 OK 10 96 - 11 - 1138/5.7=2, 3188/1.8=1, 3191/2.9=1 H GLY 127 - HB2 LEU 389 lone 1 85 - 2 - H GLY 127 - HB2 LEU 89 lone 1 85 - 1 - Peak 3190 from c13no.peaks (7.86, 3.94, 59.00 ppm; 3.74 A): 5 out of 24 assignments used, quality = 0.94: H GLN 82 + HA GLN 82 OK 76 76 - 100 - 2.9=100 H GLN 82 + HA GLN 382 OK 38 76 - 50 - 341=10, 338/3.6=9, 339/6.3=5, 1056/3.4=4...(21) H GLU 85 + HA GLN 382 OK 30 75 - 40 - 385=10, 356/3.6=7, 1086/2.5=6, 355/6.9=3...(14) H GLU 85 + HA GLN 82 OK 28 75 - 37 - 385=9, 356/3.6=7, 1086/2.5=6, 355/7.0=3...(13) H GLU 85 + HA LEU 389 OK 25 96 - 27 - 385=7, 1089/6.0=4, 1088/3.0=3, 1084/6.2=2...(9) H GLU 85 - HA LEU 89 OK 23 96 - 24 - 385=7, 1089/6.0=4, 1088/2.9=3, 4.5/381=2...(8) HE21 GLN 71 - HA GLN 382 lone 6 82 - 7 - 269/3.4=1 HE21 GLN 71 - HA GLN 82 lone 6 82 - 7 - H ALA 43 - HA GLN 382 lone 6 82 - 7 - H LEU 118 - HA LEU 389 lone 6 65 - 9 - 586=1, 4.6/584=1 H LEU 118 - HA LEU 89 lone 6 65 - 8 - 586=1, 4.6/584=1 H ALA 43 - HA GLN 82 lone 5 82 - 6 - H GLN 82 - HA LEU 389 lone 4 97 - 4 - H GLN 82 - HA LEU 89 lone 4 97 - 4 - HE21 GLN 71 - HA LEU 389 lone 3 100 - 3 - HE21 GLN 71 - HA LEU 89 lone 3 100 - 3 - H LEU 118 - HA GLN 382 lone 2 47 - 4 - H LEU 118 - HA GLN 82 lone 2 47 - 4 - H ALA 42 - HA GLN 382 lone 2 71 - 2 - H ALA 43 - HA LEU 89 lone 2 100 - 2 - H ALA 43 - HA LEU 389 lone 2 100 - 2 - H ALA 42 - HA GLN 82 lone 2 71 - 2 - H ALA 42 - HA LEU 89 lone 1 92 - 1 - H ALA 42 - HA LEU 389 lone 1 92 - 1 - Peak 3191 from c13no.peaks (8.51, 3.94, 59.00 ppm; 3.91 A): 2 out of 24 assignments used, quality = 1.00: H LEU 89 + HA LEU 89 OK 100 100 - 100 - 3.0=100 H LEU 89 + HA LEU 389 OK 61 100 - 61 - 451=6, 404/3.6=6, 1131/3.0=6, 3189/3.0=6...(24) H ALA 116 - HA LEU 389 OK 27 100 - 27 - 3189/3.0=3, 966=2, 3188/3.0=2, 404/3.6=2...(9) H ALA 116 - HA LEU 89 OK 26 100 - 26 - 3189/2.9=2, 966=2, 3188/2.9=2, 404/3.6=2...(9) H LEU 68 - HA LEU 389 OK 19 100 - 20 - 404/3.6=2, 5.8/3168=2, 3189/3.0=2, 3198/3.7=1...(9) H LEU 68 - HA LEU 89 OK 19 100 - 19 - 404/3.6=2, 5.8/3168=2, 3189/2.9=2, 3198/4.0=1...(8) H GLN 59 - HA LEU 389 OK 12 85 - 15 - 404/3.6=1, 3189/3.0=1, 3188/3.0=1 H GLN 59 - HA LEU 89 OK 12 85 - 15 - 404/3.6=1, 3189/2.9=1, 3188/2.9=1 H GLN 101 - HA LEU 389 OK 12 96 - 12 - 1138/6.0=1, ~471=1 H GLN 101 - HA LEU 89 OK 11 96 - 12 - 1138/6.0=1, ~471=1 H LEU 89 - HA GLN 382 lone 4 83 - 5 - H LEU 89 - HA GLN 82 lone 4 83 - 5 - H ALA 116 - HA GLN 382 lone 3 82 - 4 - H ALA 116 - HA GLN 82 lone 3 82 - 4 - H GLN 59 - HA GLN 382 lone 3 64 - 4 - H GLN 59 - HA GLN 82 lone 2 64 - 4 - H LEU 68 - HA GLN 382 lone 2 82 - 2 - H LEU 68 - HA GLN 82 lone 2 82 - 2 - H GLY 127 - HA LEU 389 lone 1 85 - 1 - H GLY 127 - HA LEU 89 lone 1 85 - 1 - H GLN 101 - HA GLN 382 lone 1 75 - 1 - H GLN 101 - HA GLN 82 lone 1 75 - 1 - H GLY 127 - HA GLN 382 lone 0 64 - 1 - H GLY 127 - HA GLN 82 lone 0 64 - 1 - Peak 3192 from c13no.peaks (6.91, 3.94, 59.00 ppm; 4.99 A): 8 out of 24 assignments used, quality = 0.89: QD PHE 92 + HA LEU 89 OK 38 98 - 39 - 2.4/3168=7, 4.5/2935=7, 1149/6.4=5, 3200/4.0=4...(12) QD PHE 92 + HA LEU 389 OK 37 98 - 37 - 2.4/3168=7, 4.5/2935=6, 3200/3.7=5, 1149/6.9=4...(12) HE22 GLN 59 + HA LEU 89 OK 22 100 - 22 - 167/3.0=2, ~1129=2, 1.7/844=2, ~165=2...(10) HE22 GLN 107 + HA GLN 382 OK 21 78 - 27 - 503=4, ~2932=4, ~3625=4, 1242/3.4=3...(11) HE22 GLN 107 + HA GLN 82 OK 21 78 - 27 - 503=4, ~2932=4, ~3625=4, 1242/3.3=3...(11) HE22 GLN 59 + HA LEU 389 OK 20 100 - 20 - 167/3.0=2, ~1129=2, 1.7/844=2, ~165=1...(9) HZ PHE 92 + HA LEU 89 OK 16 89 - 17 - 5.8/3168=4, 8.2/2935=3, 117=2, ~133=2...(6) HZ PHE 92 + HA LEU 389 OK 15 89 - 17 - 5.8/3168=3, 8.2/2935=3, 117=2, ~133=2 HE22 GLN 107 - HA LEU 89 lone 9 98 - 9 - 1241/6.2=2, 503=1, 1244/6.0=1 HE22 GLN 107 - HA LEU 389 lone 8 98 - 9 - 1241/6.2=2, 503=1, 1244/6.0=1 H LEU 96 - HA LEU 389 lone 6 68 - 9 - 3200/3.7=1, 468/3.0=1, ~3367=1 H LEU 96 - HA LEU 89 lone 6 68 - 9 - ~3367=1, 468/3.0=1, 3200/4.0=1 QD PHE 92 - HA GLN 382 lone 5 78 - 7 - QD PHE 92 - HA GLN 82 lone 5 78 - 7 - H PHE 50 - HA LEU 89 lone 5 93 - 5 - H PHE 50 - HA LEU 389 lone 5 93 - 5 - HE22 GLN 59 - HA GLN 382 lone 4 81 - 5 - HE22 GLN 59 - HA GLN 82 lone 4 81 - 5 - HZ PHE 92 - HA GLN 382 lone 3 67 - 4 - HZ PHE 92 - HA GLN 82 lone 3 67 - 4 - H PHE 50 - HA GLN 382 lone 2 72 - 3 - H PHE 50 - HA GLN 82 lone 2 72 - 3 - H LEU 96 - HA GLN 382 lone 1 49 - 1 - H LEU 96 - HA GLN 82 lone 1 49 - 1 - Peak 3193 from c13no.peaks (5.03, 0.81, 26.01 ppm; 4.02 A): 2 out of 4 assignments used, quality = 0.45: HA SER 111 + QD1 LEU 389 OK 26 96 - 28 - 2.9/3194=9, 3737=7, ~3199=5, 5.3/3713=2...(8) HA SER 111 + QD1 LEU 89 OK 26 96 - 27 - 2.9/3194=9, 3737=7, ~3199=5, 5.3/3713=2...(8) HA SER 111 - QD1 LEU 345 lone 5 54 - 9 - 3737=2, 2.9/3194=2, ~3199=1 HA SER 111 - QD1 LEU 45 lone 5 54 - 8 - 3737=2, 2.9/3194=2, ~3199=1 Peak 3194 from c13no.peaks (7.46, 0.81, 26.01 ppm; 4.28 A): 2 out of 8 assignments used, quality = 0.61: H SER 111 + QD1 LEU 389 OK 38 100 - 38 - 2.9/3193=14, 3199/2.1=10, 1264=6, 3.5/3713=3...(9) H SER 111 + QD1 LEU 89 OK 37 100 - 38 - 2.9/3193=14, 3199/2.1=10, 1264=6, 3.5/3713=3...(8) H GLN 107 - QD1 LEU 389 lone 8 99 - 9 - 3199/2.1=3 H GLN 107 - QD1 LEU 89 lone 8 99 - 8 - 3199/2.1=3 H SER 111 - QD1 LEU 345 poor 7 61 - 12 - 3199/2.1=3, 2.9/3193=3, 1264=2 H SER 111 - QD1 LEU 45 poor 7 61 - 12 - 3199/2.1=3, 2.9/3193=3, 1264=2 H GLN 107 - QD1 LEU 45 lone 2 59 - 3 - H GLN 107 - QD1 LEU 345 lone 2 59 - 3 - Peak 3195 from c13no.peaks (8.11, 0.81, 26.01 ppm; 4.61 A): 8 out of 20 assignments used, quality = 0.95: H LEU 45 + QD1 LEU 45 OK 59 59 - 100 - 4.5=100 H LEU 45 + QD1 LEU 345 OK 49 59 - 83 - 688=17, 1949/2.1=12, 125/5.0=11, 687/3.1=10...(36) H LEU 45 + QD1 LEU 89 OK 25 99 - 25 - 688=4, 4.0/1947=3, 690/2.1=3, 2.9/749=2...(9) H LEU 45 + QD1 LEU 389 OK 25 99 - 25 - 688=4, 4.0/1947=4, 690/2.1=3, 5.2/1938=2...(9) H LEU 62 + QD1 LEU 345 OK 20 51 - 39 - 1949/2.1=5, 884/3.1=5, 883/3.1=4, 1953/2.1=4...(16) H LEU 62 + QD1 LEU 45 OK 20 51 - 38 - 1949/2.1=5, 884/3.1=4, 883/3.1=4, 1953/2.1=3...(16) H LEU 62 + QD1 LEU 389 OK 17 92 - 18 - 887/2.1=2, 885/3.1=2, 176/4.9=2, 3.0/749=1...(6) H LEU 62 + QD1 LEU 89 OK 16 92 - 18 - 887/2.1=2, 885/3.1=2, 176/4.8=2, 3.0/749=1 H LEU 93 - QD1 LEU 345 poor 9 30 - 30 - ~3274=3, 1949/2.1=3, 1870/3.1=3, 3.0/391=2...(14) H LEU 93 - QD1 LEU 45 poor 9 30 - 30 - ~3274=3, 1949/2.1=3, 1870/3.1=3, 3.0/391=2...(14) H GLN 64 - QD1 LEU 389 poor 8 73 - 10 - 180/4.9=2, 3197/2.1=1, 6.7/3178=1 H GLN 64 - QD1 LEU 89 poor 7 73 - 10 - 180/4.8=2, 3197/2.1=1, 6.7/3178=1 H LEU 93 - QD1 LEU 389 lone 5 60 - 9 - 3197/2.1=2, 1863/8.6=1 H LEU 93 - QD1 LEU 89 lone 5 60 - 9 - 3197/2.1=2, 1863/8.8=1 H GLN 64 - QD1 LEU 345 poor 5 38 - 12 - 1953/2.1=1, 1870/3.1=1, 1949/2.1=1, 907/6.2=1 H GLN 64 - QD1 LEU 45 poor 5 38 - 12 - 1870/3.1=1, 1953/2.1=1, 1949/2.1=1, 6.5/749=1 H ALA 102 - QD1 LEU 389 lone 3 76 - 4 - 467/4.7=2 H ALA 102 - QD1 LEU 89 lone 2 76 - 3 - 467/4.8=1 H ALA 102 - QD1 LEU 345 lone 1 39 - 1 - H ALA 102 - QD1 LEU 45 lone 1 39 - 1 - Peak 3196 from c13no.peaks (8.51, 0.81, 26.01 ppm; 4.17 A): 2 out of 24 assignments used, quality = 0.94: H LEU 89 + QD1 LEU 89 OK 83 100 - 83 - 4.8=65, 3.0/364=12, 1131/3.1=9, 3198/2.1=9...(12) H LEU 89 + QD1 LEU 389 OK 66 100 - 67 - 3.0/364=10, 4.0/369=7, 4.0/853=7, 3198/2.1=7...(23) H ALA 116 - QD1 LEU 389 OK 26 100 - 26 - 3198/2.1=3, 3189/3.1=3, 3187/2.1=3, 3188/3.1=2...(9) H ALA 116 - QD1 LEU 89 OK 25 100 - 25 - 3198/2.1=3, 3189/3.1=3, 3187/2.1=3, 3188/3.1=2...(9) H LEU 68 - QD1 LEU 389 OK 15 100 - 15 - 3198/2.1=2, 3189/3.1=2, 404/4.9=2, 3191/3.7=2...(6) H LEU 68 - QD1 LEU 89 OK 14 100 - 14 - 3198/2.1=2, 404/4.8=2, 3189/3.1=2, 3191/4.0=1...(6) H LEU 89 - QD1 LEU 345 OK 12 61 - 20 - 3.0/364=3, 4.0/369=3, 4.0/853=3, 5.2/3181=2...(8) H LEU 89 - QD1 LEU 45 OK 12 61 - 20 - 3.0/364=3, 4.0/369=3, 4.0/853=3, 5.2/3181=2...(8) H GLN 59 - QD1 LEU 389 poor 10 85 - 11 - 3189/3.1=1, 3198/2.1=1, 3188/3.1=1, 3191/3.7=1 H GLN 101 - QD1 LEU 389 poor 10 96 - 10 - 1138/6.2=1, 3198/2.1=1, 3188/3.1=1, 3189/3.1=1 H GLN 59 - QD1 LEU 89 poor 10 85 - 11 - 3189/3.1=1, 3198/2.1=1, 3188/3.1=1, 3187/2.1=1 H GLN 101 - QD1 LEU 89 lone 9 96 - 9 - 1138/6.5=1, 3198/2.1=1 H ALA 116 - QD1 LEU 345 lone 3 61 - 5 - H ALA 116 - QD1 LEU 45 lone 3 61 - 5 - H GLN 59 - QD1 LEU 345 lone 2 45 - 5 - H GLN 59 - QD1 LEU 45 lone 2 45 - 5 - H LEU 68 - QD1 LEU 345 lone 2 60 - 3 - H LEU 68 - QD1 LEU 45 lone 2 60 - 3 - H GLY 127 - QD1 LEU 389 lone 1 85 - 1 - H GLY 127 - QD1 LEU 89 lone 1 85 - 1 - H GLN 101 - QD1 LEU 45 lone 1 54 - 2 - H GLN 101 - QD1 LEU 345 lone 1 54 - 2 - H GLY 127 - QD1 LEU 345 lone 0 45 - 1 - H GLY 127 - QD1 LEU 45 lone 0 45 - 1 - Peak 3197 from c13no.peaks (8.11, 0.74, 23.43 ppm; 3.84 A): 2 out of 16 assignments used, quality = 0.95: H LEU 45 + QD2 LEU 45 OK 84 98 - 85 - 4.5=64, 688/2.1=16, 1949/2.1=10, 687/3.1=10...(16) H LEU 45 + QD2 LEU 345 OK 69 98 - 71 - 688/2.1=13, 1949/2.1=9, 690=8, 687/3.1=7...(31) H LEU 62 - QD2 LEU 345 OK 33 97 - 34 - 884/3.1=4, 1949/2.1=4, 883/3.1=3, 1950/2.1=3...(16) H LEU 62 - QD2 LEU 45 OK 32 97 - 33 - 884/3.1=4, 1949/2.1=4, 883/3.1=3, 1950/2.1=3...(16) H LEU 93 - QD2 LEU 345 OK 21 79 - 27 - 1870/3.1=2, 4.5/3200=2, 1949/2.1=2, 1950/2.1=2...(11) H LEU 93 - QD2 LEU 45 OK 21 79 - 26 - 1870/3.1=2, 4.5/3200=2, 1949/2.1=2, 1950/2.1=2...(11) H LEU 62 - QD2 LEU 389 OK 18 99 - 18 - 885/3.1=2, 3195/2.1=1, 176/4.9=1, 3.6/1598=1...(6) H LEU 45 - QD2 LEU 89 OK 18 100 - 18 - 688/2.1=3, 690=3, 4.0/1946=2, 2.9/750=2...(6) H LEU 45 - QD2 LEU 389 OK 18 100 - 18 - 688/2.1=3, 690=3, 4.0/1946=2, 2.9/750=2...(6) H LEU 62 - QD2 LEU 89 OK 18 99 - 18 - 885/3.1=2, 3195/2.1=1, 176/4.8=1, 3.6/1598=1...(6) H LEU 93 - QD2 LEU 389 OK 15 83 - 18 - 4.5/3200=3, 4.4/3185=2, 3.6/3230=2, 4.7/1170=2 H LEU 93 - QD2 LEU 89 OK 15 83 - 18 - 4.5/3200=3, 4.4/3185=2, 3.6/3230=2, 4.7/1170=2 H GLN 64 - QD2 LEU 389 OK 12 92 - 13 - 180/4.9=1, 4.6/936=1 H GLN 64 - QD2 LEU 89 OK 12 92 - 13 - 180/4.8=1, 4.6/936=1 H GLN 64 - QD2 LEU 345 OK 11 88 - 13 - 4.6/906=1, 1870/3.1=1 H GLN 64 - QD2 LEU 45 OK 11 88 - 12 - 4.6/906=1, 1870/3.1=1 Peak 3198 from c13no.peaks (8.51, 0.74, 23.43 ppm; 3.95 A): 3 out of 24 assignments used, quality = 0.94: H LEU 89 + QD2 LEU 89 OK 78 100 - 78 - 4.8=55, 3196/2.1=9, 1131/3.1=8, 3.0/856=8...(14) H LEU 89 + QD2 LEU 389 OK 64 100 - 64 - 3.0/856=7, 3196/2.1=7, 1131/3.1=6, 3189/3.1=6...(24) H ALA 116 + QD2 LEU 389 OK 29 100 - 29 - 979=3, 3196/2.1=3, 3189/3.1=3, 3187/2.1=2...(11) H ALA 116 - QD2 LEU 89 OK 28 100 - 28 - 979=3, 3196/2.1=3, 3189/3.1=2, 3187/2.1=2...(11) H LEU 68 - QD2 LEU 389 OK 21 100 - 21 - 3189/3.1=2, 3196/2.1=2, 404/4.9=2, 3191/3.7=1...(8) H LEU 68 - QD2 LEU 89 OK 20 100 - 20 - 3196/2.1=1, 3189/3.1=1, 404/4.8=1, 979=1...(8) H LEU 89 - QD2 LEU 345 OK 17 98 - 17 - 3.0/856=2, 4.0/370=2, ~364=2, 4.0/3184=2...(7) H LEU 89 - QD2 LEU 45 OK 17 98 - 17 - 3.0/856=2, 4.0/370=2, ~364=2, 4.0/3184=2...(7) H GLN 59 - QD2 LEU 389 OK 10 85 - 12 - 3189/3.1=1, 3196/2.1=1, 3188/3.1=1 H GLN 59 - QD2 LEU 89 poor 10 85 - 12 - 3189/3.1=1, 3196/2.1=1 H GLN 101 - QD2 LEU 389 poor 10 96 - 10 - 1138/6.2=1, 3196/2.1=1 H GLN 101 - QD2 LEU 89 lone 9 96 - 10 - 1138/6.5=1 H LEU 68 - QD2 LEU 345 lone 5 98 - 5 - H ALA 116 - QD2 LEU 345 lone 5 98 - 5 - H ALA 116 - QD2 LEU 45 lone 5 98 - 5 - H LEU 68 - QD2 LEU 45 lone 5 98 - 5 - H GLN 59 - QD2 LEU 345 lone 4 81 - 5 - H GLN 59 - QD2 LEU 45 lone 4 81 - 5 - H GLN 101 - QD2 LEU 45 lone 2 92 - 2 - H GLN 101 - QD2 LEU 345 lone 2 92 - 2 - H GLY 127 - QD2 LEU 389 lone 1 85 - 1 - H GLY 127 - QD2 LEU 89 lone 1 85 - 1 - H GLY 127 - QD2 LEU 345 lone 1 81 - 1 - H GLY 127 - QD2 LEU 45 lone 1 81 - 1 - Peak 3199 from c13no.peaks (7.46, 0.74, 23.43 ppm; 4.59 A): 2 out of 8 assignments used, quality = 0.55: H SER 111 + QD2 LEU 389 OK 33 100 - 33 - 3194/2.1=14, ~3193=10, ~3737=4, 5.8/3744=1...(6) H SER 111 + QD2 LEU 89 OK 33 100 - 33 - 3194/2.1=14, ~3193=10, ~3737=4, 5.8/3744=1...(6) H GLN 107 - QD2 LEU 389 lone 9 99 - 9 - 3194/2.1=3 H SER 111 - QD2 LEU 345 lone 9 98 - 9 - 3194/2.1=3, ~3193=2, ~3737=1 H SER 111 - QD2 LEU 45 lone 9 98 - 9 - 3194/2.1=3, ~3193=2, ~3737=1 H GLN 107 - QD2 LEU 89 lone 9 99 - 9 - 3194/2.1=3 H GLN 107 - QD2 LEU 45 lone 3 97 - 3 - H GLN 107 - QD2 LEU 345 lone 3 97 - 3 - Peak 3200 from c13no.peaks (6.93, 0.74, 23.43 ppm; 4.17 A): 4 out of 16 assignments used, quality = 0.60: QD PHE 92 + QD2 LEU 389 OK 25 97 - 26 - 2.4/3185=4, 3192/3.7=2, 3.7/3230=2, 4.5/1170=2...(10) QD PHE 92 + QD2 LEU 89 OK 24 97 - 25 - 2.4/3185=4, 3192/4.0=2, 1149/7.7=2, 3.7/3230=2...(11) QD PHE 92 + QD2 LEU 345 OK 17 94 - 18 - 145/3.1=2, ~160=2, 2.4/3185=2, 1852/3.9=1...(6) QD PHE 92 + QD2 LEU 45 OK 16 94 - 17 - 145/3.1=2, ~160=2, 2.4/3185=2, 1852/4.0=1...(6) H LEU 96 - QD2 LEU 389 lone 7 99 - 7 - 3.6/1712=1 HE22 GLN 59 - QD2 LEU 389 lone 7 93 - 7 - 3192/3.7=1 HE22 GLN 59 - QD2 LEU 89 lone 7 93 - 7 - 3192/4.0=1, 167/4.8=1 H LEU 96 - QD2 LEU 89 lone 7 99 - 7 - 3.6/1712=1 H LEU 96 - QD2 LEU 345 lone 4 97 - 4 - H LEU 96 - QD2 LEU 45 lone 4 97 - 4 - HE22 GLN 107 - QD2 LEU 389 lone 3 63 - 4 - HE22 GLN 107 - QD2 LEU 89 lone 3 63 - 4 - HE22 GLN 59 - QD2 LEU 345 lone 2 90 - 2 - HE22 GLN 59 - QD2 LEU 45 lone 2 90 - 2 - HE22 GLN 107 - QD2 LEU 345 lone 1 59 - 1 - HE22 GLN 107 - QD2 LEU 45 lone 1 59 - 1 - Peak 3201 from c13no.peaks (2.47, 2.14, 37.01 ppm; 3.94 A): 2 out of 12 assignments used, quality = 1.00: QB GLU 90 + QG GLU 90 OK 100 100 - 100 - 2.1=100 QB GLU 90 + QG GLU 390 OK 54 100 - 55 - 376=9, 2.5/3202=9, 374/3.4=8, ~374=6...(15) HG3 GLN 64 - QG GLU 390 OK 16 97 - 17 - 372/3.4=2, 2335=2, 1143/4.4=2, 1.8/1345=1...(9) HG3 GLN 64 - QG GLU 90 OK 15 97 - 16 - 372/3.4=2, 2335=1, 1143/4.4=1, 1157/4.3=1...(9) HG3 GLN 59 - QG GLU 90 lone 6 78 - 7 - HG3 GLN 59 - QG GLU 390 lone 5 78 - 7 - HG3 GLN 71 - QG GLU 390 lone 4 78 - 5 - HG3 GLN 71 - QG GLU 90 lone 4 78 - 5 - HG2 GLU 113 - QG GLU 390 lone 4 99 - 4 - HG2 GLU 113 - QG GLU 90 lone 3 99 - 3 - QG GLN 82 - QG GLU 390 lone 1 68 - 1 - QG GLN 82 - QG GLU 90 lone 1 68 - 1 - Peak 3202 from c13no.peaks (4.04, 2.14, 37.01 ppm; 4.38 A): 2 out of 12 assignments used, quality = 1.00: HA GLU 90 + QG GLU 90 OK 99 99 - 100 - 3.4=100 HA GLU 90 + QG GLU 390 OK 56 99 - 57 - 374/2.1=13, 373=10, 2.5/3201=10, 3208/4.4=6...(14) HA LEU 96 - QG GLU 390 lone 4 76 - 5 - HA LEU 96 - QG GLU 90 lone 4 76 - 5 - HA ALA 43 - QG GLU 390 lone 3 100 - 3 - HA LEU 68 - QG GLU 390 lone 3 73 - 5 - 409/4.4=1 HA ALA 43 - QG GLU 90 lone 3 100 - 3 - HA LEU 68 - QG GLU 90 lone 3 73 - 4 - 409/4.4=1 HA ALA 42 - QG GLU 390 lone 2 90 - 2 - HA ALA 42 - QG GLU 90 lone 2 90 - 2 - HA3 GLY 39 - QG GLU 390 lone 2 85 - 2 - HA3 GLY 39 - QG GLU 90 lone 1 85 - 2 - Peak 3204 from c13no.peaks (4.49, 2.47, 30.18 ppm; 5.15 A): 4 out of 8 assignments used, quality = 0.64: HA LEU 87 + QB GLU 390 OK 27 100 - 28 - 407/3.1=13, 371/8.4=4, 348/6.0=2, 346/8.1=2...(6) HA LEU 87 + QB GLU 90 OK 23 100 - 23 - 407/3.3=12, 346/8.3=2, 348/6.2=2, 407/1143=2 HA ALA 95 + QB GLU 390 OK 20 100 - 20 - 407/3.1=6, ~1716=5, 416/8.6=3, ~1725=2 HA ALA 95 + QB GLU 90 OK 19 100 - 19 - 407/3.3=6, ~1716=5, 416/8.3=3, ~1725=2 HA PRO 38 - QB GLU 390 lone 3 60 - 5 - 407/3.1=1 HA PRO 38 - QB GLU 90 lone 3 60 - 4 - HA GLU 41 - QB GLU 390 lone 2 68 - 2 - HA GLU 41 - QB GLU 90 lone 1 68 - 2 - Peak 3205 from c13no.peaks (7.39, 2.47, 30.18 ppm; 4.97 A): 8 out of 10 assignments used, quality = 0.85: QE PHE 47 + QB GLU 390 OK 27 81 - 33 - 316/7.0=5, 402/3.1=5, 95/7.7=4, 314/5.2=4...(12) QE PHE 47 + QB GLU 90 OK 24 81 - 30 - 402/3.3=5, 316/7.8=4, 314/5.4=4, 95/8.2=3...(11) HH2 TRP 72 + QB GLU 390 OK 23 99 - 24 - 201=8, 2.5/188=5, ~402=2, 202/5.7=2...(8) HH2 TRP 72 + QB GLU 90 OK 22 99 - 22 - 201=7, 2.5/188=5, ~402=2, 202/5.7=2...(8) H GLU 67 + QB GLU 390 OK 19 100 - 19 - 402/3.1=4, 217/5.4=2, 954/5.7=2, 3164/7.0=2...(7) HZ2 TRP 72 + QB GLU 390 OK 17 71 - 25 - 2.5/201=7, 188=4, 402/3.1=4, 191/5.7=2...(9) H GLU 67 + QB GLU 90 OK 17 100 - 17 - 402/3.3=4, 954/5.7=2, 217/6.3=2, 957/6.2=1...(6) HZ2 TRP 72 + QB GLU 90 OK 16 71 - 23 - 2.5/201=7, 188=4, 402/3.3=3, 191/5.7=2...(7) H ILE 100 - QB GLU 390 lone 4 63 - 6 - 402/3.1=1 H ILE 100 - QB GLU 90 lone 3 63 - 5 - Peak 3206 from c13no.peaks (7.76, 2.47, 30.18 ppm; 4.13 A): 2 out of 10 assignments used, quality = 0.99: H GLU 90 + QB GLU 90 OK 96 96 - 100 - 3.3=100 H GLU 90 + QB GLU 390 OK 67 96 - 70 - 1143=12, 3.0/374=10, 3208/2.5=9, 403/3.9=7...(24) H GLY 94 - QB GLU 390 OK 22 90 - 25 - 430/6.3=5, 3208/2.5=3, 1861/5.2=3, 6.2/3204=2...(8) H GLY 94 - QB GLU 90 OK 20 90 - 22 - 430/6.8=5, 3208/2.5=3, 1861/5.5=3, 6.2/3204=2...(7) H ALA 117 - QB GLU 390 OK 17 100 - 17 - 1298/7.0=2, 3208/2.5=2, 533/5.4=2, 1889/5.7=2...(7) H ALA 117 - QB GLU 90 OK 15 100 - 15 - 3208/2.5=2, 1298/7.8=2, 1889/5.7=2, 1891/5.7=1...(6) H ALA 61 - QB GLU 390 lone 4 57 - 7 - 4.6/880=1 H ALA 61 - QB GLU 90 lone 4 57 - 7 - 4.6/880=1 H VAL 77 - QB GLU 390 lone 2 78 - 3 - H VAL 77 - QB GLU 90 lone 2 78 - 2 - Peak 3207 from c13no.peaks (7.92, 2.47, 30.18 ppm; 4.81 A): 2 out of 6 assignments used, quality = 1.00: H GLN 91 + QB GLU 90 OK 100 100 - 100 - 4.0=100 H GLN 91 + QB GLU 390 OK 67 100 - 67 - 1157=12, 3.6/374=12, 403/3.1=11, 413/6.3=9...(20) H VAL 119 - QB GLU 390 OK 18 93 - 20 - 1308=4, 403/3.1=2, 1310/2.1=2, 627/7.6=2...(8) H VAL 119 - QB GLU 90 OK 17 93 - 18 - 1308=4, 403/3.3=2, 1310/2.1=2, 1306/8.2=2...(8) H GLY 128 - QB GLU 390 lone 2 76 - 2 - H GLY 128 - QB GLU 90 lone 2 76 - 2 - Peak 3208 from c13no.peaks (7.76, 4.04, 59.81 ppm; 3.83 A): 2 out of 10 assignments used, quality = 0.93: H GLU 90 + HA GLU 90 OK 87 87 - 100 - 3.0=100 H GLU 90 + HA GLU 390 OK 49 87 - 57 - 409=9, 1143/2.5=8, 3.3/374=8, 403/3.6=6...(22) H GLY 94 - HA GLU 390 OK 19 97 - 20 - 430/6.8=4, 1861/5.3=3, 3206/2.5=3, 437/8.2=2...(6) H GLY 94 - HA GLU 90 OK 19 97 - 19 - 430/6.9=4, 1861/5.3=3, 3206/2.5=2, 437/8.3=2...(8) H ALA 117 - HA GLU 390 OK 11 100 - 11 - 3206/2.5=2, 1889/6.0=1, 1298/8.2=1, 412/6.3=1 H ALA 117 - HA GLU 90 OK 11 100 - 11 - 3206/2.5=2, 1889/6.0=1, 1298/8.2=1, 412/6.2=1 H ALA 61 - HA GLU 390 lone 3 73 - 4 - H ALA 61 - HA GLU 90 lone 3 73 - 4 - H VAL 77 - HA GLU 390 lone 2 90 - 2 - H VAL 77 - HA GLU 90 lone 2 90 - 2 - Peak 3209 from c13no.peaks (1.28, 1.84, 34.10 ppm; 4.04 A): 2 out of 8 assignments used, quality = 1.00: HG3 GLN 91 + HG2 GLN 91 OK 100 100 - 100 - 1.8=100 HG3 GLN 91 + HG2 GLN 391 OK 79 100 - 79 - 3210=16, 2.5/3212=13, 3211/2.5=12, 3223/3.5=9...(19) HB2 LEU 73 - HG2 GLN 391 OK 14 76 - 19 - 3.0/1404=4, 1.8/3213=3, ~3215=2, ~3218=2...(7) HB2 LEU 73 - HG2 GLN 91 OK 14 76 - 18 - 3.0/1404=4, 1.8/3213=3, ~3215=2, ~3218=2...(7) QG2 THR 56 - HG2 GLN 391 lone 6 100 - 6 - 3.2/2110=2 QG2 THR 56 - HG2 GLN 91 lone 6 100 - 6 - 3.2/2110=2 ?HB3 LEU 73 - HG2 GLN 91 lone 1 90 - 2 - ?HB3 LEU 73 - HG2 GLN 391 lone 1 90 - 2 - Peak 3210 from c13no.peaks (1.84, 1.28, 34.10 ppm; 3.91 A): 2 out of 18 assignments used, quality = 1.00: HG2 GLN 91 + HG3 GLN 91 OK 99 99 - 100 - 1.8=100 HG2 GLN 91 + HG3 GLN 391 OK 77 99 - 77 - 3209=16, 3212/2.5=12, 2.5/3211=11, ~3209=9...(19) QB ARG 66 - HG3 GLN 391 OK 13 89 - 15 - 5.8/3216=4, 5.8/3215=2, ~3222=1, 382/2.5=1 QB ARG 66 - HG3 GLN 91 OK 12 89 - 14 - 5.8/3216=4, 5.8/3215=2, 382/2.5=1, ~3222=1 HG3 PRO 112 - HG3 GLN 391 lone 7 78 - 9 - HG3 PRO 112 - HG3 GLN 91 lone 6 78 - 8 - 382/2.5=1 HG LEU 84 - HG3 GLN 391 lone 4 71 - 6 - 2.1/3215=1 HG LEU 84 - HG3 GLN 91 lone 4 71 - 5 - HB2 LEU 122 - HG3 GLN 391 lone 3 100 - 3 - HB2 LEU 122 - HG3 GLN 91 lone 3 100 - 3 - HG2 ARG 103 - HG3 GLN 391 lone 2 97 - 2 - HG2 ARG 103 - HG3 GLN 91 lone 2 97 - 2 - HB ILE 100 - HG3 GLN 391 lone 1 60 - 2 - HG2 ARG 123 - HG3 GLN 391 lone 1 78 - 1 - HB ILE 100 - HG3 GLN 91 lone 1 60 - 2 - HG2 ARG 123 - HG3 GLN 91 lone 1 78 - 1 - HB2 LYS 80 - HG3 GLN 391 lone 1 60 - 2 - HB2 LYS 80 - HG3 GLN 91 lone 1 60 - 1 - Peak 3211 from c13no.peaks (1.69, 1.28, 34.10 ppm; 4.14 A): 2 out of 14 assignments used, quality = 1.00: QB GLN 91 + HG3 GLN 91 OK 100 100 - 100 - 2.5=100 QB GLN 91 + HG3 GLN 391 OK 83 100 - 83 - 3212/1.8=15, 2.5/3209=12, 4.0/3223=9, 3.4/1155=9...(29) HB3 LEU 87 - HG3 GLN 391 OK 13 100 - 13 - 3212/1.8=2, 1167/5.2=2, 378/3.7=2, 3.1/3215=1 HB3 LEU 87 - HG3 GLN 91 OK 11 100 - 11 - 1167/4.9=2, 3212/1.8=2, 3.1/3215=1, 378/4.0=1 HB3 MET 83 - HG3 GLN 391 lone 3 71 - 4 - HB3 MET 83 - HG3 GLN 91 lone 3 71 - 4 - HB2 ARG 78 - HG3 GLN 391 lone 3 93 - 3 - HB2 ARG 78 - HG3 GLN 91 lone 3 93 - 3 - QG ARG 124 - HG3 GLN 391 lone 2 98 - 2 - QG ARG 124 - HG3 GLN 91 lone 2 98 - 2 - HB3 ARG 108 - HG3 GLN 91 lone 1 81 - 2 - HB3 ARG 108 - HG3 GLN 391 lone 1 81 - 2 - ?HB3 LEU 73 - HG3 GLN 391 lone 0 36 - 1 - ?HB3 LEU 73 - HG3 GLN 91 lone 0 36 - 1 - Peak 3212 from c13no.peaks (1.68, 1.84, 34.10 ppm; 3.80 A): 2 out of 14 assignments used, quality = 1.00: QB GLN 91 + HG2 GLN 91 OK 100 100 - 100 - 2.5=100 QB GLN 91 + HG2 GLN 391 OK 79 100 - 79 - 382=14, 3211/1.8=12, 2.5/3209=10, 2.5/379=8...(27) HB3 LEU 87 - HG2 GLN 391 OK 10 99 - 10 - 3211/1.8=2, 378/3.7=1, 3.1/3213=1, 1167/5.2=1 HB3 LEU 87 - HG2 GLN 91 lone 9 99 - 9 - 3211/1.8=2, 378/4.0=1, 1167/4.9=1, 3.1/3213=1 QG ARG 124 - HG2 GLN 391 lone 2 100 - 2 - HB2 ARG 78 - HG2 GLN 391 lone 2 83 - 3 - HB3 MET 83 - HG2 GLN 391 lone 2 85 - 3 - HB2 ARG 78 - HG2 GLN 91 lone 2 83 - 3 - QG ARG 124 - HG2 GLN 91 lone 2 100 - 2 - HB3 MET 83 - HG2 GLN 91 lone 2 85 - 2 - HB3 ARG 108 - HG2 GLN 91 lone 1 65 - 1 - HB3 ARG 108 - HG2 GLN 391 lone 1 65 - 1 - ?HB3 LEU 73 - HG2 GLN 91 lone 0 37 - 0 - ?HB3 LEU 73 - HG2 GLN 391 lone 0 37 - 0 - Peak 3213 from c13no.peaks (0.76, 1.84, 34.10 ppm; 4.87 A): 4 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + HG2 GLN 391 OK 63 100 - 63 - 2.1/3214=15, 2401/5.2=12, ~3216=11, 3215/1.8=8...(17) QD1 LEU 65 + HG2 GLN 91 OK 63 100 - 63 - 2.1/3214=15, 2401/4.9=13, ~3216=11, 3215/1.8=8...(15) ?HB3 LEU 73 + HG2 GLN 391 OK 32 96 - 33 - 3215/1.8=5, 3218/2.5=5, 3219/3.7=5, 1170/5.2=4...(11) ?HB3 LEU 73 + HG2 GLN 91 OK 31 96 - 33 - 3218/2.5=5, 3215/1.8=5, 3219/4.0=5, 1170/4.9=4...(11) QD2 LEU 89 - HG2 GLN 391 OK 21 81 - 26 - 8.1/3212=4, 3215/1.8=3, 1154/5.0=3, 1170/5.2=3...(10) QD2 LEU 89 - HG2 GLN 91 OK 19 81 - 24 - 1154/4.9=4, 3218/2.5=4, 1170/4.9=3, 3219/4.0=3...(8) QD1 LEU 87 - HG2 GLN 391 OK 16 85 - 19 - 3215/1.8=2, 3218/2.5=2, 3.1/3212=2, 1154/5.0=2...(7) QD1 LEU 87 - HG2 GLN 91 OK 15 85 - 18 - 3215/1.8=2, 1154/4.9=2, 3218/2.5=2, 1170/4.9=2...(7) QD1 LEU 84 - HG2 GLN 391 OK 10 85 - 12 - 3215/1.8=2, 3218/2.5=1, 3219/3.7=1 QD1 LEU 84 - HG2 GLN 91 poor 9 85 - 10 - 3215/1.8=1, 3218/2.5=1, 3219/4.0=1 QD2 LEU 45 - HG2 GLN 391 poor 7 60 - 12 - 3200/7.6=1, 7.7/3214=1, 4.0/3222=1, 8.3/1404=1 QD2 LEU 45 - HG2 GLN 91 poor 6 60 - 11 - 3200/7.4=1, 7.7/3214=1, 4.0/3222=1, 8.3/1404=1 Peak 3214 from c13no.peaks (0.60, 1.84, 34.10 ppm; 4.32 A): 4 out of 6 assignments used, quality = 0.84: QD2 LEU 65 + HG2 GLN 391 OK 52 100 - 52 - 3216/1.8=14, 3217/2.5=9, 2409/5.2=8, 2.1/3213=6...(16) QD2 LEU 65 + HG2 GLN 91 OK 52 100 - 52 - 3216/1.8=13, 3217/2.5=9, 2409/4.9=8, 1153/4.9=7...(16) HG2 ARG 44 + HG2 GLN 391 OK 15 99 - 16 - 3216/1.8=4, 3217/2.5=3, 3.0/1404=2, 1171/5.2=2...(6) HG2 ARG 44 + HG2 GLN 91 OK 15 99 - 15 - 3216/1.8=4, 3217/2.5=3, 3.0/1404=2, 1171/4.9=2...(6) ?HB3 LEU 73 - HG2 GLN 391 poor 10 83 - 12 - 3216/1.8=3, 3217/2.5=2, 1153/5.0=2, 1171/5.2=2 ?HB3 LEU 73 - HG2 GLN 91 poor 10 83 - 11 - 3216/1.8=3, 3217/2.5=2, 1153/4.9=2, 1171/4.9=2 Peak 3215 from c13no.peaks (0.75, 1.28, 34.10 ppm; 4.75 A): 4 out of 12 assignments used, quality = 0.93: QD1 LEU 65 + HG3 GLN 391 OK 62 100 - 62 - 2.1/3216=15, 2401/5.2=12, ~3214=10, 3213/1.8=8...(15) QD1 LEU 65 + HG3 GLN 91 OK 61 100 - 61 - 2.1/3216=15, 2401/4.9=13, ~3214=10, 3213/1.8=8...(15) ?HB3 LEU 73 + HG3 GLN 391 OK 31 96 - 33 - 3213/1.8=5, 3218/2.5=5, 3219/3.7=5, 1170/5.2=4...(11) ?HB3 LEU 73 + HG3 GLN 91 OK 30 96 - 31 - 3213/1.8=5, 3218/2.5=5, 3219/4.0=4, 1170/4.9=4...(11) QD2 LEU 89 - HG3 GLN 391 OK 24 92 - 27 - 7.7/1155=4, 8.1/3211=4, 1154/5.0=3, 3213/1.8=3...(11) QD2 LEU 89 - HG3 GLN 91 OK 20 92 - 22 - 7.7/1155=4, 3218/2.5=4, 1170/4.9=3, 3219/4.0=3...(8) QD1 LEU 87 - HG3 GLN 391 OK 18 95 - 19 - 3213/1.8=2, 3.1/3211=2, 1154/5.0=2, 3218/2.5=2...(7) QD1 LEU 87 - HG3 GLN 91 OK 17 95 - 18 - 1154/4.9=2, 3213/1.8=2, 3218/2.5=2, 1170/4.9=2...(7) QD1 LEU 84 - HG3 GLN 391 OK 12 95 - 13 - 3213/1.8=1, 3218/2.5=1, 3219/3.7=1 QD1 LEU 84 - HG3 GLN 91 OK 11 95 - 12 - 3213/1.8=1, 3218/2.5=1 QD2 LEU 45 - HG3 GLN 391 lone 7 76 - 10 - 3200/7.6=1, 7.7/3216=1 QD2 LEU 45 - HG3 GLN 91 lone 7 76 - 9 - 3200/7.4=2, 7.7/3216=1 Peak 3216 from c13no.peaks (0.60, 1.28, 34.10 ppm; 4.19 A): 4 out of 6 assignments used, quality = 0.81: QD2 LEU 65 + HG3 GLN 391 OK 50 100 - 50 - 3214/1.8=12, 3217/2.5=8, 2409/5.2=7, 2.1/3215=6...(15) QD2 LEU 65 + HG3 GLN 91 OK 49 100 - 50 - 3214/1.8=12, 3217/2.5=8, 2409/4.9=8, 2.1/3215=6...(15) HG2 ARG 44 + HG3 GLN 391 OK 14 100 - 14 - 3214/1.8=4, 3217/2.5=2, ~1404=2, 1171/5.2=2...(6) HG2 ARG 44 + HG3 GLN 91 OK 13 100 - 13 - 3214/1.8=4, 3217/2.5=2, 1171/4.9=2, ~1404=2...(6) ?HB3 LEU 73 - HG3 GLN 391 poor 9 84 - 10 - 3214/1.8=3, 3217/2.5=2, 1153/5.0=2, 1171/5.2=1 ?HB3 LEU 73 - HG3 GLN 91 lone 9 84 - 10 - 3214/1.8=3, 3217/2.5=2, 1153/4.9=2, 1171/4.9=2 Peak 3217 from c13no.peaks (0.60, 1.69, 29.86 ppm; 5.00 A): 2 out of 6 assignments used, quality = 0.93: QD2 LEU 65 + QB GLN 391 OK 74 100 - 74 - 3216/2.5=15, 3214/2.5=14, 2409/4.0=14, 1153/3.5=12...(23) QD2 LEU 65 + QB GLN 91 OK 74 100 - 74 - 3216/2.5=14, 3214/2.5=14, 2409/4.0=13, 1153/3.4=12...(24) HG2 ARG 44 - QB GLN 391 OK 21 99 - 22 - 3214/2.5=4, 3216/2.5=4, 1171/4.0=3, 1153/3.5=3...(7) HG2 ARG 44 - QB GLN 91 OK 21 99 - 21 - 3214/2.5=4, 3216/2.5=4, 1171/4.0=3, 1153/3.4=3...(7) ?HB3 LEU 73 - QB GLN 391 OK 13 83 - 15 - 3214/2.5=3, 3216/2.5=3, 1153/3.5=3, 1171/4.0=2...(6) ?HB3 LEU 73 - QB GLN 91 OK 13 83 - 15 - 3214/2.5=3, 3216/2.5=3, 1153/3.4=3, 1171/4.0=2...(6) Peak 3218 from c13no.peaks (0.76, 1.69, 29.86 ppm; 4.84 A): 4 out of 12 assignments used, quality = 0.97: QD1 LEU 65 + QB GLN 91 OK 72 100 - 72 - 2401/4.0=16, 2.1/3217=12, ~3216=10, ~3214=9...(20) QD1 LEU 65 + QB GLN 391 OK 71 100 - 72 - 2401/4.0=16, 2.1/3217=12, ~3216=10, ~3214=9...(19) ?HB3 LEU 73 + QB GLN 91 OK 39 96 - 41 - 3219/2.5=5, 3213/2.5=5, 1170/4.0=5, 3215/2.5=5...(13) ?HB3 LEU 73 - QB GLN 391 OK 39 96 - 41 - 3219/2.5=5, 3213/2.5=5, 1170/4.0=5, 3215/2.5=5...(12) QD2 LEU 89 + QB GLN 91 OK 39 81 - 49 - 8.1=21, ~1156=6, 1154/3.4=5, 3219/2.5=4...(13) QD2 LEU 89 - QB GLN 391 OK 27 81 - 34 - ~1156=6, 1154/3.5=4, 1170/4.0=4, 3219/2.5=3...(13) QD1 LEU 87 - QB GLN 91 OK 21 85 - 25 - 1154/3.4=3, 1170/4.0=2, 3215/2.5=2, 3219/2.5=2...(11) QD1 LEU 87 - QB GLN 391 OK 20 85 - 24 - 1154/3.5=3, 1170/4.0=2, 3215/2.5=2, 3213/2.5=2...(11) QD1 LEU 84 - QB GLN 391 OK 12 85 - 14 - 3215/2.5=2, 3219/2.5=1, 1154/3.5=1, 3213/2.5=1...(6) QD1 LEU 84 - QB GLN 91 OK 12 85 - 14 - 1154/3.4=1, 3215/2.5=1, 3219/2.5=1, 3213/2.5=1 QD2 LEU 45 - QB GLN 91 poor 8 60 - 14 - 3200/6.0=2, 7.7/3217=1 QD2 LEU 45 - QB GLN 391 poor 8 60 - 13 - 3200/6.3=2, 7.7/3217=1 Peak 3219 from c13no.peaks (0.76, 3.97, 57.62 ppm; 4.57 A): 5 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + HA GLN 391 OK 62 100 - 62 - 2401/3.6=16, ~1153=7, ~3217=7, 3218/2.5=6...(16) QD1 LEU 65 + HA GLN 91 OK 61 100 - 62 - 2401/3.6=16, ~1153=7, ~3217=7, 3218/2.5=6...(16) ?HB3 LEU 73 + HA GLN 391 OK 37 96 - 38 - 1170/3.6=5, 3218/2.5=5, 3213/3.7=4, 3215/3.7=4...(12) ?HB3 LEU 73 + HA GLN 91 OK 36 96 - 37 - 1170/3.6=5, 3218/2.5=5, 3213/4.0=4, 3215/4.0=4...(12) QD2 LEU 89 + HA GLN 91 OK 34 81 - 42 - 8.8=14, ~1156=6, 1154/3.0=5, 1170/3.6=4...(13) QD2 LEU 89 - HA GLN 391 OK 29 81 - 36 - ~1156=6, 1154/3.0=4, 1170/3.6=4, 7.7/1862=3...(14) QD1 LEU 87 - HA GLN 391 OK 17 85 - 21 - 1154/3.0=3, 1170/3.6=2, 3.1/378=2, 3218/2.5=2...(7) QD1 LEU 87 - HA GLN 91 OK 16 85 - 19 - 1154/3.0=3, 1170/3.6=2, 3.1/378=2, 3218/2.5=2...(7) QD1 LEU 84 - HA GLN 391 OK 12 85 - 15 - 1154/3.0=1, 2.1/379=1, 4.0/3220=1, 3215/3.7=1...(6) QD1 LEU 84 - HA GLN 91 OK 11 85 - 13 - 1154/3.0=1, ~1156=1, 3218/2.5=1, 4.0/3220=1 QD2 LEU 45 - HA GLN 391 poor 8 60 - 14 - 4.0/3220=2, 3200/6.6=2, 4.5/1863=1 QD2 LEU 45 - HA GLN 91 poor 8 60 - 13 - 3200/6.2=2, 4.0/3220=1 Peak 3220 from c13no.peaks (3.75, 3.97, 57.62 ppm; 4.01 A): 6 out of 12 assignments used, quality = 0.82: HA LEU 93 + HA GLN 391 OK 35 100 - 35 - 3.6/1861=6, 428/3.6=5, 3.0/1863=4, 3.9/3278=3...(15) HA LEU 93 + HA GLN 91 OK 34 100 - 34 - 8.7=10, 3.6/1861=5, 428/3.6=5, 3.0/1863=4...(9) HA3 GLY 94 + HA GLN 391 OK 27 100 - 27 - 3.0/1861=7, 3.6/1860=4, 428/3.6=4, 3305/6.9=2...(7) HA3 GLY 94 + HA GLN 91 OK 23 100 - 23 - 3.0/1861=6, 3.6/1860=4, 428/3.6=4, 3305/6.9=3 HA LEU 62 + HA GLN 391 OK 14 65 - 21 - 3.0/1863=3, 4.0/2289=2, 428/3.6=2, 3.0/1873=2...(10) HA LEU 62 + HA GLN 91 OK 13 65 - 20 - 3.0/1863=3, 4.0/2289=2, 428/3.6=2, 3.0/1873=2...(11) HA LEU 45 - HA GLN 391 lone 9 98 - 9 - 428/3.6=1 HA LEU 45 - HA GLN 91 lone 8 98 - 9 - 428/3.6=1 HA LEU 84 - HA GLN 391 lone 6 98 - 7 - HA LEU 84 - HA GLN 91 lone 6 98 - 6 - HD3 PRO 126 - HA GLN 391 lone 1 78 - 1 - HD3 PRO 126 - HA GLN 91 lone 1 78 - 1 - Peak 3222 from c13no.peaks (3.78, 1.84, 34.10 ppm; 5.43 A): 8 out of 22 assignments used, quality = 0.70: HA ARG 66 + HG2 GLN 391 OK 20 85 - 24 - 6.3/3214=8, 6.3/3213=5, ~3210=2, ~382=1 HA ARG 66 + HG2 GLN 91 OK 20 85 - 23 - 6.3/3214=8, 6.3/3213=5, ~3210=2, ~382=1 HA LEU 93 + HG2 GLN 391 OK 14 60 - 24 - 7.5/3212=6, 428/5.2=4, 3220/3.7=3, 8.7/379=3...(7) HA2 GLY 94 + HG2 GLN 391 OK 12 99 - 12 - 3309/8.2=3, 4.4/3310=2, ~433=2, 107/7.6=2 HA3 GLY 94 + HG2 GLN 391 OK 12 73 - 16 - 428/5.2=3, 3305/8.2=3, 3220/3.7=3, 4.4/3310=2...(7) HA2 GLY 94 + HG2 GLN 91 OK 12 99 - 12 - 3309/7.7=5, 4.4/3310=2, 107/7.4=2, 8.2/1405=1 HA3 GLY 94 + HG2 GLN 91 OK 11 73 - 15 - 428/4.9=4, 3305/7.7=3, 3220/4.0=2, 4.4/3310=2...(6) HA LEU 62 + HG2 GLN 391 OK 10 100 - 10 - 1852/7.6=2, 428/5.2=2, 411/8.1=1, 3220/3.7=1 HA LEU 62 - HG2 GLN 91 lone 10 100 - 10 - 1852/7.4=2, 428/4.9=2, 411/7.8=1, 3220/4.0=1 HA LEU 93 - HG2 GLN 91 poor 9 60 - 15 - 428/4.9=5, 3220/4.0=3, 5.4/1405=3, 1864/7.4=2 HA LEU 45 - HG2 GLN 91 poor 9 87 - 10 - 6.9/3214=2, 8.0/1404=1, 428/4.9=1, 1852/7.4=1 HA LEU 45 - HG2 GLN 391 poor 9 87 - 10 - 6.9/3214=2, 8.0/1404=1, 428/5.2=1 HD3 PRO 112 - HG2 GLN 391 poor 8 71 - 11 - ~3210=1, 3.6/1405=1, ~382=1 HA GLU 113 - HG2 GLN 391 lone 7 89 - 8 - HA GLU 113 - HG2 GLN 91 lone 7 89 - 7 - HD3 PRO 112 - HG2 GLN 91 lone 6 71 - 9 - ~382=1, 3.6/1405=1 HA LEU 84 - HG2 GLN 391 lone 5 87 - 5 - 4.0/3213=1 HA LEU 84 - HG2 GLN 91 lone 5 87 - 5 - 4.0/3213=1 HA LYS 80 - HG2 GLN 391 lone 4 98 - 4 - HA LYS 80 - HG2 GLN 91 lone 4 98 - 4 - HA VAL 104 - HG2 GLN 91 lone 3 90 - 3 - 3571/7.4=1 HA VAL 104 - HG2 GLN 391 lone 3 90 - 3 - 3571/7.6=1 Peak 3223 from c13no.peaks (6.46, 1.28, 34.10 ppm; 4.83 A): 2 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HG3 GLN 91 OK 96 96 - 100 - 3.5=100 HE22 GLN 91 + HG3 GLN 391 OK 76 96 - 79 - 3226/1.8=17, 1161=16, 1.7/1063=16, 418/3.5=14...(13) Peak 3224 from c13no.peaks (6.67, 1.28, 34.10 ppm; 5.39 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 91 + HG3 GLN 91 OK 100 100 - 100 - 3.5=100 HE21 GLN 91 + HG3 GLN 391 OK 85 100 - 85 - 1.7/3223=20, 1063=19, 3227/1.8=18, ~3226=16...(15) HE22 GLN 105 - HG3 GLN 391 lone 7 78 - 8 - 1859/3.7=2, 3227/1.8=2, 520/6.5=1, 417/3.5=1 HE22 GLN 105 - HG3 GLN 91 lone 5 78 - 7 - 1859/4.0=2, 3227/1.8=1, 520/6.8=1, 417/3.5=1 Peak 3226 from c13no.peaks (6.46, 1.84, 34.10 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.99: HE22 GLN 91 + HG2 GLN 91 OK 96 96 - 100 - 3.5=100 HE22 GLN 91 + HG2 GLN 391 OK 77 96 - 80 - 3223/1.8=18, 1163=17, 1.7/3227=16, 418/3.5=14...(12) Peak 3227 from c13no.peaks (6.68, 1.84, 34.10 ppm; 5.08 A): 2 out of 4 assignments used, quality = 1.00: HE21 GLN 91 + HG2 GLN 91 OK 99 99 - 100 - 3.5=100 HE21 GLN 91 + HG2 GLN 391 OK 81 99 - 82 - 1.7/3226=19, 1063/1.8=17, 1065=17, ~3223=15...(14) HE22 GLN 105 - HG2 GLN 391 lone 8 92 - 8 - 1859/3.7=3, 520/6.5=1, 3224/1.8=1, 417/3.5=1 HE22 GLN 105 - HG2 GLN 91 lone 6 92 - 7 - 1859/4.0=2, 520/6.8=1 Peak 3228 from c13no.peaks (0.28, 3.99, 61.73 ppm; 5.01 A): 4 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + HA PHE 392 OK 66 97 - 68 - 2317/3.0=18, 147/3.7=10, 3238/3.0=9, 1173/3.6=8...(25) QD2 LEU 62 + HA PHE 92 OK 65 97 - 67 - 2317/3.0=18, 147/3.7=10, 3238/3.0=9, 1173/3.6=8...(22) QD1 LEU 73 + HA PHE 392 OK 45 99 - 45 - 147/3.7=6, 3238/3.0=6, 3237/3.0=5, 1172/3.0=5...(12) QD1 LEU 73 + HA PHE 92 OK 43 99 - 43 - 147/3.7=6, 3238/3.0=6, 1172/3.0=5, 3237/3.0=5...(12) HB3 ARG 44 - HA PHE 392 OK 23 83 - 27 - 2.9/3229=4, 1172/3.0=3, 1173/3.6=3, 147/3.7=3...(10) HB3 ARG 44 - HA PHE 92 OK 22 83 - 26 - 2.9/3229=4, 1172/3.0=3, 1173/3.6=3, 147/3.7=2...(10) ?HB3 LEU 73 - HA PHE 392 lone 1 39 - 1 - ?HB3 LEU 73 - HA PHE 92 lone 0 39 - 1 - Peak 3229 from c13no.peaks (0.60, 3.99, 61.73 ppm; 4.36 A): 4 out of 6 assignments used, quality = 0.93: QD2 LEU 65 + HA PHE 392 OK 67 99 - 67 - 2409/3.0=12, ~2401=10, 2.1/3230=10, 2402/3.7=9...(20) QD2 LEU 65 + HA PHE 92 OK 66 99 - 66 - 2409/3.0=12, ~2401=10, 2.1/3230=10, 2402/3.7=9...(18) HG2 ARG 44 + HA PHE 392 OK 20 100 - 20 - 1171/3.0=3, 2.9/3228=2, 3217/5.1=2, 1850/3.6=2...(8) HG2 ARG 44 + HA PHE 92 OK 19 100 - 19 - 1171/3.0=3, 2.9/3228=2, 3217/5.2=2, 1850/3.6=2...(8) ?HB3 LEU 73 - HA PHE 392 poor 9 84 - 10 - 1171/3.0=2, 3217/5.1=2, 3216/6.5=1, 3214/6.5=1 ?HB3 LEU 73 - HA PHE 92 lone 8 84 - 10 - 1171/3.0=2, 3217/5.2=2, 1153/5.8=1, 3216/6.8=1 Peak 3230 from c13no.peaks (0.75, 3.99, 61.73 ppm; 3.44 A): 8 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + HA PHE 392 OK 55 100 - 55 - 2401/3.0=11, 2394=8, 2.1/3229=8, 2395/3.7=7...(19) QD1 LEU 65 + HA PHE 92 OK 54 100 - 54 - 2401/3.0=11, 2394=8, 2.1/3229=8, 2395/3.7=7...(18) ?HB3 LEU 73 + HA PHE 392 OK 26 96 - 28 - 1170/3.0=4, 149/3.7=4, 3234/3.0=3, 3233/3.0=3...(11) ?HB3 LEU 73 + HA PHE 92 OK 25 96 - 26 - 1170/3.0=4, 149/3.7=4, 3234/3.0=3, 3233/3.0=3...(11) QD2 LEU 89 + HA PHE 392 OK 18 90 - 19 - ~1167=3, 3200/3.7=3, 1170/3.0=3, 3185/3.0=2 QD2 LEU 89 + HA PHE 92 OK 17 90 - 19 - ~1167=3, 3200/3.7=3, 1170/3.0=3, 3185/3.0=2...(8) QD1 LEU 87 + HA PHE 392 OK 11 93 - 12 - 1170/3.0=2, ~1165=1, ~1167=1, 3234/3.0=1 QD1 LEU 87 + HA PHE 92 OK 11 93 - 12 - 1170/3.0=2, ~1165=1, ~1167=1, 3234/3.0=1 QD2 LEU 45 - HA PHE 392 poor 9 73 - 12 - 3200/3.7=2, 2.1/3232=2, 3185/3.0=1 QD2 LEU 45 - HA PHE 92 poor 8 73 - 11 - 3200/3.7=2, 2.1/3232=2, 3185/3.0=1 QD1 LEU 84 - HA PHE 392 lone 7 93 - 7 - 3006=2 QD1 LEU 84 - HA PHE 92 lone 7 93 - 7 - 3006=2 Peak 3231 from c13no.peaks (0.87, 3.99, 61.73 ppm; 4.12 A): 0 out of 16 assignments used, low quality = 0.27: QQG VAL 104 - HA PHE 392 OK 15 100 - 15 - 3580/5.6=6, 3579/3.7=3 QQG VAL 104 - HA PHE 92 OK 14 100 - 14 - 3580/5.6=6, 3579/3.7=3 QD1 ILE 100 - HA PHE 392 lone 10 98 - 10 - 3487/3.7=2 QD1 ILE 100 - HA PHE 92 lone 9 98 - 10 - 3487/3.7=2 QG2 VAL 77 - HA PHE 392 lone 8 92 - 8 - ~2769=1, 1735=1, 4.0/304=1 QG2 VAL 77 - HA PHE 92 lone 8 92 - 8 - ~2769=1 QD1 LEU 122 - HA PHE 92 lone 6 100 - 6 - 3996/5.8=2, 4005=1 QD1 LEU 122 - HA PHE 392 lone 5 100 - 5 - 3996/6.5=1, 4005=1 QG2 ILE 100 - HA PHE 392 lone 5 60 - 8 - 1673/3.7=2 QG2 ILE 100 - HA PHE 92 lone 5 60 - 8 - 1673/3.7=2 QD2 LEU 86 - HA PHE 392 lone 4 85 - 5 - QD2 LEU 86 - HA PHE 92 lone 4 85 - 5 - QD2 LEU 122 - HA PHE 92 lone 3 100 - 3 - 2.1/4005=1 QD2 LEU 122 - HA PHE 392 lone 3 100 - 3 - ?HB3 LEU 73 - HA PHE 392 lone 1 100 - 1 - ?HB3 LEU 73 - HA PHE 92 lone 1 100 - 1 - Peak 3232 from c13no.peaks (1.60, 3.99, 61.73 ppm; 4.06 A): 8 out of 18 assignments used, quality = 0.90: QB ALA 95 + HA PHE 392 OK 51 98 - 52 - 1728/3.0=10, 2.9/449=7, 1716=7, 1726/3.6=5...(18) QB ALA 95 + HA PHE 92 OK 49 98 - 50 - 1728/3.0=10, 1716=7, 2.9/449=6, 1726/3.6=5...(16) QG ARG 66 + HA PHE 392 OK 18 96 - 19 - 6.7/3229=4, 6.7/3230=2, 2.5/384=2, 2415/3.0=2...(8) QG ARG 66 + HA PHE 92 OK 17 96 - 18 - 6.7/3229=4, 6.7/3230=2, 2.5/384=2, 2415/3.0=2...(8) HG LEU 45 + HA PHE 392 OK 15 96 - 16 - 3274/5.3=2, 1949/3.6=2, 2.1/3230=1, 160/5.6=1 HG LEU 45 + HA PHE 92 OK 15 96 - 15 - 3274/5.4=2, 1949/3.6=2, 2.1/3230=1, 5.0/659=1 QG ARG 48 + HA PHE 392 OK 12 92 - 13 - 4.3/757=3, 8.3/3240=3, 6.9/2003=2, 6.9/2002=1 QG ARG 48 + HA PHE 92 OK 12 92 - 13 - 4.3/757=3, 8.3/3240=3, 6.9/2003=2, 6.9/2002=1 QB ALA 43 - HA PHE 392 lone 8 99 - 8 - 6.2/3229=1, 5.8/3228=1 QB ALA 43 - HA PHE 92 lone 8 99 - 8 - 6.2/3229=1, 5.8/3228=1 QG ARG 74 - HA PHE 392 lone 7 89 - 8 - 6.4/3228=2, 6.6/3230=1 QG ARG 74 - HA PHE 92 lone 7 89 - 8 - 6.4/3228=2, 6.6/3230=1 HG12 ILE 100 - HA PHE 392 lone 6 68 - 8 - 2.1/3231=3, 3.2/3231=1 HG12 ILE 100 - HA PHE 92 lone 6 68 - 8 - 2.1/3231=3, 3.2/3231=1 HG2 LYS 80 - HA PHE 392 lone 4 85 - 5 - HG2 LYS 80 - HA PHE 92 lone 4 85 - 5 - ?HB3 LEU 73 - HA PHE 92 lone 0 48 - 1 - ?HB3 LEU 73 - HA PHE 392 lone 0 48 - 1 - Peak 3233 from c13no.peaks (0.76, 3.05, 39.89 ppm; 4.22 A): 5 out of 20 assignments used, quality = 0.96: QD1 LEU 65 + HB3 PHE 392 OK 63 99 - 64 - 2395/2.5=14, 2401/4.0=13, 3230/3.0=8, ~2402=7...(19) QD1 LEU 65 + HB3 PHE 92 OK 61 99 - 62 - 2395/2.4=14, 2401/4.0=12, 3230/3.0=8, ~2402=7...(17) QD1 LEU 65 + HB3 PHE 347 OK 36 64 - 56 - 2398/2.5=16, ~2404=12, ~303=10, ~2379=6...(15) QD1 LEU 65 + HB3 PHE 47 OK 36 64 - 56 - 2398/2.4=16, ~2404=11, ~303=10, ~2379=6...(14) ?HB3 LEU 73 + HB3 PHE 392 OK 34 96 - 36 - 149/2.5=6, 3230/3.0=5, 3234/1.8=5, 1170/4.0=4...(11) ?HB3 LEU 73 - HB3 PHE 92 OK 32 96 - 33 - 149/2.4=5, 3230/3.0=5, 3234/1.8=5, 1170/4.0=4...(11) QD2 LEU 89 - HB3 PHE 392 OK 16 76 - 21 - 3200/2.5=5, 3234/1.8=3, 1170/4.0=3, 3230/3.0=3...(6) QD2 LEU 89 - HB3 PHE 92 OK 15 76 - 20 - 3200/2.4=5, 3234/1.8=3, 1170/4.0=3, 3230/3.0=3...(7) QD1 LEU 87 - HB3 PHE 392 OK 12 81 - 14 - 1170/4.0=2, 3234/1.8=2, ~142=2, 3230/3.0=2 QD1 LEU 87 - HB3 PHE 92 OK 11 81 - 13 - 1170/4.0=2, 3234/1.8=2, ~142=2, 3230/3.0=2 QD1 LEU 84 - HB3 PHE 392 lone 7 81 - 8 - 3006/3.0=1 QD1 LEU 84 - HB3 PHE 92 lone 6 81 - 8 - 3006/3.0=1 QD1 LEU 87 - HB3 PHE 47 poor 5 47 - 11 - 304/2.4=3, 318/4.4=3, 292/5.8=2 QD1 LEU 87 - HB3 PHE 347 poor 5 47 - 11 - 304/2.5=3, 318/4.4=3, 292/5.8=2 QD2 LEU 89 - HB3 PHE 47 poor 4 43 - 10 - 304/2.4=3, ~302=2, 318/4.4=2, 292/5.8=1 QD2 LEU 89 - HB3 PHE 347 poor 4 43 - 10 - 304/2.5=3, ~302=2, 318/4.4=2, 292/5.8=1 ?HB3 LEU 73 - HB3 PHE 347 lone 4 60 - 6 - 304/2.5=1, 318/4.4=1 ?HB3 LEU 73 - HB3 PHE 47 lone 4 60 - 6 - 304/2.4=1, 318/4.4=1 QD1 LEU 84 - HB3 PHE 47 lone 3 47 - 6 - QD1 LEU 84 - HB3 PHE 347 lone 3 47 - 6 - Peak 3234 from c13no.peaks (0.75, 3.10, 39.89 ppm; 4.26 A): 4 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + HB2 PHE 392 OK 65 100 - 65 - 2395/2.5=14, 2401/4.0=13, 3230/3.0=8, ~2402=7...(19) QD1 LEU 65 + HB2 PHE 92 OK 64 100 - 64 - 2395/2.4=14, 2401/4.0=13, 3230/3.0=8, ~2402=7...(18) ?HB3 LEU 73 + HB2 PHE 392 OK 34 96 - 36 - 149/2.5=6, 3230/3.0=5, 3233/1.8=5, 1170/4.0=4...(11) ?HB3 LEU 73 + HB2 PHE 92 OK 33 96 - 34 - 149/2.4=5, 3230/3.0=5, 1170/4.0=4, 3233/1.8=4...(11) QD2 LEU 89 - HB2 PHE 392 OK 29 90 - 33 - 3200/2.5=6, 3185=5, 4.0/3168=4, 1170/4.0=3...(11) QD2 LEU 89 - HB2 PHE 92 OK 29 90 - 32 - 3200/2.4=6, 3185=5, 4.0/3168=4, 1170/4.0=3...(11) QD1 LEU 87 - HB2 PHE 392 OK 17 93 - 19 - 1170/4.0=2, ~142=2, 3230/3.0=2, 3233/1.8=1...(6) QD1 LEU 87 - HB2 PHE 92 OK 17 93 - 18 - 1170/4.0=2, ~142=2, 3230/3.0=2, 6.6/3150=1...(7) QD2 LEU 45 - HB2 PHE 392 OK 12 73 - 17 - 3200/2.5=4, 3185=3, 3230/3.0=1, ~3232=1...(6) QD2 LEU 45 - HB2 PHE 92 OK 12 73 - 16 - 3200/2.4=4, 3185=3, 3230/3.0=1, ~3232=1...(6) QD1 LEU 84 - HB2 PHE 392 lone 8 93 - 9 - 3006/3.0=1 QD1 LEU 84 - HB2 PHE 92 lone 8 93 - 8 - 3006/3.0=1 Peak 3235 from c13no.peaks (1.59, 3.05, 39.89 ppm; 5.33 A): 6 out of 32 assignments used, quality = 0.92: QB ALA 95 + HB3 PHE 392 OK 41 73 - 56 - 1728/4.0=12, 3232/3.0=8, ~445=6, ~449=6...(18) QB ALA 95 + HB3 PHE 92 OK 38 73 - 51 - 1728/4.0=11, 3232/3.0=7, 1726/4.4=5, ~445=5...(16) QG ARG 66 + HB3 PHE 392 OK 34 100 - 34 - 2415=4, 6.7/3233=4, 2416/1.8=3, 2.1/2428=3...(14) QG ARG 66 + HB3 PHE 92 OK 33 100 - 33 - 2415=4, 6.7/3233=3, 2416/1.8=3, 2.1/2428=3...(14) QG ARG 66 + HB3 PHE 347 OK 31 66 - 46 - 307/2.5=13, 2415=5, 2.1/2428=4, 1974/3.0=4...(15) QG ARG 66 + HB3 PHE 47 OK 30 66 - 46 - 307/2.4=13, 2415=5, 2.1/2428=4, 1974/3.0=4...(15) HG LEU 45 - HB3 PHE 392 OK 17 65 - 26 - ~3200=4, 5.0/662=3, 3232/3.0=2, ~3185=2...(12) HG LEU 45 - HB3 PHE 92 OK 17 65 - 25 - ~3200=4, 5.0/662=3, 3232/3.0=2, ~3185=2...(11) HG12 ILE 100 - HB3 PHE 392 OK 16 97 - 17 - ~3487=4, ~1673=3, ~3231=3, ~150=2 HG12 ILE 100 - HB3 PHE 92 OK 16 97 - 16 - ~3487=4, ~1673=3, ~3231=3, ~150=2 QB ALA 43 - HB3 PHE 347 OK 15 47 - 32 - 4.5/1809=8, 1630/1.8=5, 1653/6.8=5, 8.3/662=3...(8) QB ALA 43 - HB3 PHE 47 OK 14 47 - 29 - 4.5/1809=8, 1630/1.8=5, 1653/7.1=5, 1627/6.3=3...(7) QG ARG 74 - HB3 PHE 392 OK 10 100 - 10 - 6.4/3237=3, 6.6/3233=2, 3232/3.0=1 HG LEU 45 - HB3 PHE 347 poor 10 36 - 27 - 5.0/662=8, 6.9/1809=5, 8.6/675=3, 678/4.0=2...(11) QG ARG 74 - HB3 PHE 92 lone 10 100 - 10 - 6.4/3237=3, 6.6/3233=2, 3232/3.0=1 QB ALA 43 - HB3 PHE 392 poor 9 81 - 11 - 4.5/1809=2, 5.8/3237=1, 8.3/662=1, 3232/3.0=1 HG LEU 45 - HB3 PHE 47 poor 9 36 - 25 - 5.0/662=8, 6.9/1809=5, 8.6/675=5, ~304=2...(7) QB ALA 43 - HB3 PHE 92 poor 9 81 - 11 - 4.5/1809=2, 5.8/3237=1, 8.3/662=1, 3232/3.0=1 HB3 LEU 122 - HB3 PHE 347 poor 6 50 - 12 - 307/2.5=3, 1974/3.0=3, 3987/4.0=2 HB3 LEU 122 - HB3 PHE 47 poor 6 50 - 12 - 307/2.4=3, 1974/3.0=3, 3987/4.0=2 HB3 LEU 122 - HB3 PHE 92 lone 5 85 - 5 - ~3231=1 HB3 LEU 122 - HB3 PHE 392 lone 4 85 - 5 - ~3231=1 HG12 ILE 100 - HB3 PHE 347 lone 4 61 - 7 - 307/2.5=3, 3492/4.4=2 QG ARG 74 - HB3 PHE 347 lone 4 66 - 6 - 307/2.5=1 HG12 ILE 100 - HB3 PHE 47 lone 4 61 - 7 - 307/2.4=2, 3492/4.4=1 QG ARG 74 - HB3 PHE 47 lone 4 66 - 6 - 307/2.4=1 QB ALA 95 - HB3 PHE 347 lone 3 42 - 7 - 1714/1.8=2 QB ALA 95 - HB3 PHE 47 lone 3 42 - 7 - 1714/1.8=2 ?HB3 LEU 73 - HB3 PHE 392 lone 1 50 - 1 - ?HB3 LEU 73 - HB3 PHE 92 lone 1 50 - 1 - ?HB3 LEU 73 - HB3 PHE 347 lone 0 27 - 1 - ?HB3 LEU 73 - HB3 PHE 47 lone 0 27 - 1 - Peak 3236 from c13no.peaks (1.94, 3.05, 39.89 ppm; 4.98 A): 4 out of 48 assignments used, quality = 0.98: HB2 LEU 93 + HB3 PHE 92 OK 70 97 - 72 - 6.8=39, 3281/4.4=9, 3277/3.0=8, ~3289=6...(18) HB2 LEU 93 + HB3 PHE 392 OK 65 97 - 67 - 3281/4.3=7, 6.7/3247=7, 3277/3.0=7, 4.0/3246=7...(27) HB2 LEU 65 + HB3 PHE 392 OK 60 99 - 60 - ~2395=9, ~2402=8, ~3229=7, 3.1/3233=7...(21) HB2 LEU 65 + HB3 PHE 92 OK 58 99 - 59 - ~2395=9, ~2402=8, ~3229=7, 3.1/3233=7...(20) HB2 LEU 65 - HB3 PHE 347 OK 42 65 - 65 - ~2404=12, ~2398=11, ~2386=11, ~303=10...(16) HB2 LEU 65 - HB3 PHE 47 OK 42 65 - 65 - ~2404=12, ~2398=11, ~2386=11, ~303=10...(16) QB ARG 46 - HB3 PHE 47 OK 42 54 - 77 - 6.3=49, 4.0/675=14, 3.3/662=10, 6.3/743=8...(18) QB ARG 46 - HB3 PHE 347 OK 36 54 - 67 - 4.0/675=10, 3.3/662=9, 677/4.0=8, 4.8/60=7...(24) QB ARG 46 - HB3 PHE 392 OK 24 90 - 27 - 3.3/662=4, 4.0/675=2, 2.5/685=2, 54/3.0=1...(11) QB ARG 46 - HB3 PHE 92 OK 23 90 - 26 - 3.3/662=4, 4.0/675=2, 2.5/685=2, 54/3.0=1...(10) HG LEU 118 - HB3 PHE 392 OK 13 99 - 13 - ~3914=2, ~3919=2, ~150=2, 5.3/1306=1 HG LEU 118 - HB3 PHE 92 OK 13 99 - 13 - ~3914=2, ~3919=2, ~150=2, 5.3/1306=1 HB3 GLN 101 - HB3 PHE 392 OK 11 97 - 12 - ~3521=2, ~4101=2, 764/4.3=1, 4.6/3245=1 HB3 GLN 101 - HB3 PHE 92 OK 11 97 - 11 - ~3521=2, ~4101=2, 764/4.4=1, 4.6/3245=1 HB VAL 104 - HB3 PHE 392 poor 9 71 - 12 - ~3231=4, ~3579=4, ~3571=2 HB VAL 104 - HB3 PHE 92 poor 9 71 - 12 - ~3231=4, ~3579=4, ~3571=2 HB2 ARG 74 - HB3 PHE 392 lone 8 85 - 10 - 7.0/3237=2, 7.5/3233=1 HB2 ARG 74 - HB3 PHE 92 lone 8 85 - 9 - 7.0/3237=2, 7.5/3233=1 HG LEU 122 - HB3 PHE 347 poor 8 65 - 12 - ~1974=3, 3988/4.0=3, ~307=2 HG LEU 122 - HB3 PHE 47 poor 8 65 - 12 - ~1974=3, 3988/4.0=3, ~307=2 HG LEU 122 - HB3 PHE 92 lone 8 99 - 8 - 3990/7.1=2, ~3231=2 HG LEU 122 - HB3 PHE 392 lone 8 99 - 8 - 3990/6.6=2, ~3231=1 HB2 LEU 93 - HB3 PHE 347 poor 7 62 - 12 - ~3297=3, 677/4.0=1, 313/4.4=1 HB2 LEU 93 - HB3 PHE 47 poor 7 62 - 11 - ~3297=3, 677/4.0=1, 313/4.4=1 HB3 GLU 113 - HB3 PHE 392 lone 5 78 - 6 - HB3 GLU 113 - HB3 PHE 92 lone 5 78 - 6 - HB3 ARG 103 - HB3 PHE 392 lone 4 73 - 6 - HB3 ARG 103 - HB3 PHE 92 lone 4 73 - 6 - HG LEU 118 - HB3 PHE 347 lone 4 65 - 6 - 3911/4.0=3 HG LEU 118 - HB3 PHE 47 lone 3 65 - 5 - 3911/4.0=3 HB3 GLU 81 - HB3 PHE 392 lone 3 100 - 3 - HB3 GLU 81 - HB3 PHE 92 lone 3 100 - 3 - HB2 ARG 74 - HB3 PHE 347 lone 3 50 - 6 - HB2 ARG 74 - HB3 PHE 47 lone 3 50 - 6 - HB3 GLU 125 - HB3 PHE 347 lone 3 65 - 4 - ~1459=3 HB3 GLU 125 - HB3 PHE 47 lone 3 65 - 4 - ~1459=3 HB3 GLU 125 - HB3 PHE 392 lone 2 100 - 2 - HB3 GLU 125 - HB3 PHE 92 lone 2 100 - 2 - HB3 ARG 103 - HB3 PHE 347 lone 2 42 - 5 - 313/4.4=1 HB3 ARG 103 - HB3 PHE 47 lone 2 42 - 5 - 313/4.4=1 HB3 GLN 101 - HB3 PHE 347 lone 2 62 - 3 - 3529/4.4=1 HB3 GLN 101 - HB3 PHE 47 lone 2 62 - 3 - HB3 GLU 113 - HB3 PHE 347 lone 1 45 - 3 - HB3 GLU 113 - HB3 PHE 47 lone 1 45 - 3 - HB3 GLU 81 - HB3 PHE 347 lone 1 67 - 2 - HB3 GLU 81 - HB3 PHE 47 lone 1 67 - 2 - HB VAL 104 - HB3 PHE 347 lone 1 40 - 2 - HB VAL 104 - HB3 PHE 47 lone 1 40 - 2 - Peak 3237 from c13no.peaks (0.28, 3.05, 39.89 ppm; 4.92 A): 4 out of 16 assignments used, quality = 0.97: QD2 LEU 62 + HB3 PHE 392 OK 69 97 - 72 - 2317/4.0=15, 147/2.5=12, 3238/1.8=11, 2309/4.4=9...(23) QD2 LEU 62 + HB3 PHE 92 OK 67 97 - 70 - 2317/4.0=14, 147/2.4=12, 3238/1.8=11, 2309/4.4=9...(21) QD1 LEU 73 + HB3 PHE 392 OK 46 99 - 46 - 147/2.5=7, 3238/1.8=7, 3228/3.0=5, 166/4.4=5...(13) QD1 LEU 73 + HB3 PHE 92 OK 43 99 - 43 - 147/2.4=7, 3238/1.8=7, 3228/3.0=5, 166/4.4=5...(13) HB3 ARG 44 - HB3 PHE 392 OK 20 83 - 24 - 147/2.5=3, 3228/3.0=3, 3238/1.8=3, 3.0/1809=3...(9) HB3 ARG 44 - HB3 PHE 92 OK 18 83 - 22 - 147/2.4=3, 3238/1.8=3, 3228/3.0=3, 3.0/1809=2...(9) HB3 ARG 44 - HB3 PHE 347 OK 11 48 - 24 - 3.0/1809=9, ~1810=6, 7.9/662=3, ~303=3 HB3 ARG 44 - HB3 PHE 47 OK 11 48 - 23 - 3.0/1809=9, ~1810=6, 7.9/662=3, ~303=3 QD1 LEU 73 - HB3 PHE 47 poor 9 65 - 13 - 1926/4.4=2, 1929/4.6=2, 1927/7.1=1, ~306=1 QD1 LEU 73 - HB3 PHE 347 poor 9 65 - 13 - 1929/4.7=2, 1926/4.4=2, 1927/6.8=1, ~306=1 QD2 LEU 62 - HB3 PHE 47 lone 5 61 - 8 - 2310/4.4=2 QD2 LEU 62 - HB3 PHE 347 lone 4 61 - 7 - 2310/4.4=3 ?HB3 LEU 73 - HB3 PHE 392 lone 0 39 - 1 - ?HB3 LEU 73 - HB3 PHE 92 lone 0 39 - 1 - ?HB3 LEU 73 - HB3 PHE 47 lone 0 20 - 1 - ?HB3 LEU 73 - HB3 PHE 347 lone 0 20 - 1 - Peak 3238 from c13no.peaks (0.28, 3.10, 39.89 ppm; 4.87 A): 4 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + HB2 PHE 392 OK 71 97 - 73 - 2317/4.0=14, 147/2.5=12, 2309/4.4=9, 3237/1.8=9...(25) QD2 LEU 62 + HB2 PHE 92 OK 70 97 - 72 - 2317/4.0=14, 147/2.4=12, 2309/4.4=9, 3237/1.8=8...(25) QD1 LEU 73 + HB2 PHE 392 OK 46 99 - 46 - 147/2.5=7, 3237/1.8=6, 3228/3.0=5, 166/4.4=5...(13) QD1 LEU 73 + HB2 PHE 92 OK 45 99 - 45 - 147/2.4=7, 3237/1.8=5, 3228/3.0=5, 166/4.4=5...(13) HB3 ARG 44 - HB2 PHE 392 OK 18 83 - 22 - 147/2.5=3, 3228/3.0=3, 3237/1.8=2, 1173/4.3=2...(8) HB3 ARG 44 - HB2 PHE 92 OK 18 83 - 22 - 147/2.4=3, 3228/3.0=3, 1173/4.4=2, 1172/4.0=2...(8) ?HB3 LEU 73 - HB2 PHE 392 lone 0 39 - 1 - ?HB3 LEU 73 - HB2 PHE 92 lone 0 39 - 1 - Peak 3239 from c13no.peaks (6.92, 3.99, 61.73 ppm; 3.73 A): 2 out of 12 assignments used, quality = 1.00: QD PHE 92 + HA PHE 92 OK 100 100 - 100 - 3.7=100 QD PHE 92 + HA PHE 392 OK 68 100 - 68 - 129/3.0=10, 2.4/384=9, 141/3.0=8, 4.5/3243=7...(23) H LEU 96 - HA PHE 392 OK 23 87 - 27 - 3.6/3232=5, 4.6/449=4, 440/3.6=3, 1864/5.3=2...(10) H LEU 96 - HA PHE 92 OK 22 87 - 25 - 3.6/3232=5, 4.6/449=4, 440/3.6=2, 1864/5.4=2...(10) HZ PHE 92 - HA PHE 92 OK 22 71 - 30 - 7.2=14, ~154=6, 3.8/108=5, 2.2/111=3...(6) HE22 GLN 59 - HA PHE 392 OK 18 100 - 18 - 1.7/3241=2, 3248/3.0=2, 3244/3.0=2, 440/3.6=2...(6) HE22 GLN 59 - HA PHE 92 OK 18 100 - 18 - 1.7/3241=2, 3248/3.0=2, 3244/3.0=2, 440/3.6=2...(6) H PHE 50 - HA PHE 392 OK 17 78 - 22 - 4.6/3240=7, 771=3, 4.7/2003=2, 4.7/2002=2 H PHE 50 - HA PHE 92 OK 17 78 - 22 - 4.6/3240=7, 771=3, 4.7/2003=2, 4.6/757=2 HZ PHE 92 - HA PHE 392 OK 16 71 - 23 - ~154=4, 3.8/108=4, 5.8/384=3, 2.2/111=3...(9) HE22 GLN 107 - HA PHE 392 lone 2 89 - 2 - HE22 GLN 107 - HA PHE 92 lone 2 89 - 2 - Peak 3240 from c13no.peaks (7.02, 3.99, 61.73 ppm; 4.37 A): 0 out of 4 assignments used, low quality = 0.41: QD PHE 50 - HA PHE 392 OK 24 99 - 24 - 2.2/84=4, 4.6/771=3, 80/3.6=3, 83/5.4=2...(9) QD PHE 50 - HA PHE 92 OK 23 99 - 23 - 2.2/84=4, 80/3.6=3, 4.6/771=3, 83/5.4=2...(9) HD2 HIS 51 - HA PHE 392 lone 4 85 - 4 - 8.5/771=1 HD2 HIS 51 - HA PHE 92 lone 3 85 - 4 - 8.5/771=1 Peak 3241 from c13no.peaks (7.62, 3.99, 61.73 ppm; 4.73 A): 5 out of 14 assignments used, quality = 0.93: H ALA 95 + HA PHE 392 OK 60 98 - 61 - 449=10, ~1728=9, 2.9/3232=8, 426/3.0=7...(21) H ALA 95 + HA PHE 92 OK 57 98 - 58 - 449=10, ~1728=8, 2.9/3232=8, 426/3.0=7...(19) HE21 GLN 59 + HA PHE 392 OK 28 100 - 28 - 426/3.0=3, 1.7/3239=3, 439/3.6=3, 168/3.7=2...(12) HE21 GLN 59 + HA PHE 92 OK 27 100 - 27 - 426/3.0=3, 1.7/3239=3, 439/3.6=3, 168/3.7=2...(10) HE21 GLN 101 + HA PHE 392 OK 25 100 - 25 - 1199/5.8=4, 439/3.6=3, 426/3.0=3, 431/6.6=3...(10) HE21 GLN 101 - HA PHE 92 OK 24 100 - 24 - 1199/6.4=3, 439/3.6=3, 426/3.0=3, 1865/5.4=3...(10) H GLY 57 - HA PHE 392 OK 15 99 - 15 - 399/3.7=3, 399/7.2=2, 426/3.0=2, 439/3.6=2 H GLY 57 - HA PHE 92 OK 14 99 - 14 - 399/3.7=3, 399/7.2=2, 426/3.0=2, 439/3.6=2 H PHE 47 - HA PHE 392 OK 11 65 - 17 - 4.6/659=2, 672=2, 675/3.0=2, 7.9/757=1 H PHE 47 - HA PHE 92 OK 11 65 - 17 - 4.6/659=2, 672=2, 675/3.0=2, 7.9/757=1 H LEU 122 - HA PHE 392 lone 6 78 - 7 - 4.8/3231=1 H LEU 122 - HA PHE 92 lone 5 78 - 7 - 4.8/3231=2 HE21 GLN 64 - HA PHE 392 lone 4 60 - 6 - 6.8/3242=1, 188/3.6=1 HE21 GLN 64 - HA PHE 92 lone 3 60 - 5 - 6.8/3242=1, 188/3.6=1 Peak 3242 from c13no.peaks (8.14, 3.99, 61.73 ppm; 4.58 A): 2 out of 10 assignments used, quality = 1.00: H LEU 93 + HA PHE 92 OK 100 100 - 100 - 3.6=100 H LEU 93 + HA PHE 392 OK 79 100 - 79 - 421/3.0=19, 444/3.0=12, 4.7/3243=11, 4.4/384=8...(30) H LEU 62 - HA PHE 392 OK 40 90 - 45 - 187/5.6=7, 186/3.7=6, 4.4/3228=6, 419/3.0=4...(17) H LEU 62 - HA PHE 92 OK 39 90 - 43 - 187/5.6=7, 186/3.7=6, 4.4/3228=5, 419/3.0=4...(17) H GLN 64 - HA PHE 392 OK 35 99 - 35 - 6.9/3229=5, 419/3.0=4, 6.9/3230=3, 106/3.7=3...(15) H GLN 64 - HA PHE 92 OK 33 99 - 33 - 6.9/3229=5, 419/3.0=4, 6.9/3230=3, 106/3.7=3...(14) H LEU 45 - HA PHE 392 OK 16 71 - 22 - 5.0/3229=2, 4.6/3228=2, 4.6/659=2, 106/3.7=1...(8) H LEU 45 - HA PHE 92 OK 15 71 - 21 - 5.0/3229=2, 4.6/3228=2, 4.6/659=2, 5.2/3232=1...(7) HE1 HIS 51 - HA PHE 392 OK 10 78 - 13 - 256/3.0=2, 4.2/3240=2 HE1 HIS 51 - HA PHE 92 poor 10 78 - 12 - 256/3.0=2, 4.2/3240=2 Peak 3243 from c13no.peaks (9.16, 3.99, 61.73 ppm; 3.86 A): 2 out of 2 assignments used, quality = 1.00: H PHE 92 + HA PHE 92 OK 99 99 - 100 - 3.0=100 H PHE 92 + HA PHE 392 OK 68 99 - 69 - 421/3.6=12, 3250/3.0=11, 3247/3.0=10, 129/3.7=9...(26) Peak 3244 from c13no.peaks (6.92, 3.05, 39.89 ppm; 4.43 A): 2 out of 16 assignments used, quality = 1.00: QD PHE 92 + HB3 PHE 92 OK 99 99 - 100 - 2.4=100 QD PHE 92 + HB3 PHE 392 OK 75 99 - 76 - 141/1.8=12, 129/4.0=12, 4.5/3247=10, 105/4.4=8...(27) H LEU 96 - HB3 PHE 392 OK 29 98 - 30 - 3248/1.8=4, 1864/6.0=3, 440/4.3=3, ~3366=3...(12) H LEU 96 - HB3 PHE 92 OK 26 98 - 27 - 3248/1.8=4, ~3366=3, 1864/6.3=3, 440/4.4=3...(12) HE22 GLN 59 - HB3 PHE 392 OK 23 96 - 24 - 3248/1.8=3, 3239/3.0=2, ~3241=2, ~168=2...(11) HE22 GLN 59 - HB3 PHE 92 OK 22 96 - 23 - 3248/1.8=3, ~168=2, 3239/3.0=2, ~3241=2...(9) QD PHE 92 - HB3 PHE 347 poor 7 63 - 11 - ~298=1, ~63=1, ~1969=1 QD PHE 92 - HB3 PHE 47 poor 7 63 - 10 - ~298=1 HE22 GLN 107 - HB3 PHE 392 lone 2 68 - 2 - HE22 GLN 107 - HB3 PHE 92 lone 2 68 - 2 - H LEU 96 - HB3 PHE 347 lone 1 63 - 2 - H LEU 96 - HB3 PHE 47 lone 1 63 - 2 - HE22 GLN 59 - HB3 PHE 347 lone 1 60 - 2 - HE22 GLN 59 - HB3 PHE 47 lone 1 60 - 1 - HE22 GLN 107 - HB3 PHE 347 lone 0 38 - 1 - HE22 GLN 107 - HB3 PHE 47 lone 0 38 - 1 - Peak 3245 from c13no.peaks (7.64, 3.05, 39.89 ppm; 5.04 A): 5 out of 28 assignments used, quality = 0.93: H PHE 47 + HB3 PHE 47 OK 62 62 - 100 - 4.0=100 H PHE 47 + HB3 PHE 347 OK 52 62 - 85 - 674/1.8=17, 131/2.5=17, 675=13, 133/3.0=13...(22) H ALA 95 + HB3 PHE 392 OK 33 68 - 49 - 449/3.0=6, 445/2.5=6, 426/4.0=5, 439/4.3=5...(17) H ALA 95 + HB3 PHE 92 OK 30 68 - 44 - 449/3.0=6, 439/4.4=5, 445/2.4=5, ~1716=5...(16) H PHE 47 + HB3 PHE 392 OK 23 97 - 24 - 4.6/662=3, 675=3, 672/3.0=2, 6.5/308=2...(10) H PHE 47 - HB3 PHE 92 OK 23 97 - 23 - 4.6/662=3, 675=3, 672/3.0=2, 6.5/308=2...(10) HE21 GLN 59 - HB3 PHE 392 OK 21 78 - 27 - 1.7/3244=4, ~3248=3, 3241/3.0=3, 439/4.3=2...(11) HE21 GLN 59 - HB3 PHE 92 OK 20 78 - 26 - 1.7/3244=3, ~3248=3, 3241/3.0=3, 426/4.0=2...(11) HE21 GLN 101 - HB3 PHE 392 OK 19 85 - 22 - 1199/6.8=3, 439/4.3=3, 3241/3.0=2, 426/4.0=2...(10) HE21 GLN 101 - HB3 PHE 92 OK 17 85 - 20 - 1199/6.8=3, 439/4.4=3, 3241/3.0=2, ~4101=2...(10) H GLY 57 - HB3 PHE 392 OK 10 73 - 14 - 399/2.5=3, 399/5.8=2, 3241/3.0=1, 439/4.3=1 H GLY 57 - HB3 PHE 92 poor 9 73 - 13 - 399/2.4=3, 399/5.8=2, 3241/3.0=1, 439/4.4=1 HE21 GLN 64 - HB3 PHE 392 lone 7 96 - 7 - 188/4.3=2, 6.8/3246=1 HE21 GLN 64 - HB3 PHE 92 lone 6 96 - 6 - 188/4.4=2, 6.8/3246=1 H LEU 122 - HB3 PHE 392 lone 6 100 - 6 - H LEU 122 - HB3 PHE 92 lone 6 100 - 6 - H LEU 122 - HB3 PHE 347 lone 3 65 - 5 - H LEU 122 - HB3 PHE 47 lone 3 65 - 5 - HE21 GLN 64 - HB3 PHE 347 lone 2 60 - 4 - HE21 GLN 64 - HB3 PHE 47 lone 2 60 - 4 - H ALA 95 - HB3 PHE 47 lone 1 38 - 4 - ~1714=1 H ALA 95 - HB3 PHE 347 lone 1 38 - 4 - ~1714=2 H GLY 57 - HB3 PHE 347 lone 1 42 - 3 - H GLY 57 - HB3 PHE 47 lone 1 42 - 3 - HE21 GLN 101 - HB3 PHE 47 lone 1 50 - 1 - HE21 GLN 59 - HB3 PHE 47 lone 1 45 - 1 - HE21 GLN 59 - HB3 PHE 347 lone 1 45 - 1 - HE21 GLN 101 - HB3 PHE 347 lone 1 50 - 1 - Peak 3246 from c13no.peaks (8.14, 3.05, 39.89 ppm; 4.50 A): 2 out of 16 assignments used, quality = 0.99: H LEU 93 + HB3 PHE 92 OK 97 97 - 100 - 4.4=100 H LEU 93 + HB3 PHE 392 OK 65 97 - 67 - 421/4.0=14, 444/1.8=14, 4.7/3247=10, 440/2.5=8...(21) H LEU 62 - HB3 PHE 392 OK 27 71 - 38 - 187/4.4=7, 186/2.5=6, 4.4/3237=5, 3249/1.8=4...(14) H GLN 64 - HB3 PHE 392 OK 26 90 - 29 - 3249/1.8=3, 106/2.5=3, 419/4.0=3, 3242/3.0=3...(10) H LEU 62 - HB3 PHE 92 OK 25 71 - 36 - 187/4.4=7, 186/2.4=6, 4.4/3237=5, 3249/1.8=4...(13) H GLN 64 - HB3 PHE 92 OK 24 90 - 26 - 3249/1.8=3, 106/2.4=3, 419/4.0=3, 3242/3.0=3...(9) HE1 HIS 51 - HB3 PHE 392 lone 9 95 - 9 - 256/1.8=3 HE1 HIS 51 - HB3 PHE 92 lone 8 95 - 8 - 256/1.8=3 H LEU 93 - HB3 PHE 47 lone 6 61 - 10 - 441/4.4=4 H LEU 93 - HB3 PHE 347 lone 6 61 - 10 - 441/4.4=4 HE1 HIS 51 - HB3 PHE 47 lone 4 58 - 7 - 254/8.6=3, 260/6.3=2, 255/6.1=1 H GLN 64 - HB3 PHE 47 lone 3 54 - 5 - 6.9/3233=1 H GLN 64 - HB3 PHE 347 lone 3 54 - 5 - 6.9/3233=1 HE1 HIS 51 - HB3 PHE 347 lone 2 58 - 4 - 260/6.3=2, 255/6.1=1 H LEU 62 - HB3 PHE 47 lone 2 40 - 5 - H LEU 62 - HB3 PHE 347 lone 2 40 - 4 - Peak 3247 from c13no.peaks (9.16, 3.05, 39.89 ppm; 4.05 A): 2 out of 4 assignments used, quality = 1.00: H PHE 92 + HB3 PHE 92 OK 99 99 - 100 - 4.0=100 H PHE 92 + HB3 PHE 392 OK 66 99 - 67 - 3250/1.8=15, 3243/3.0=13, 129/2.5=12, 421/4.3=11...(18) H PHE 92 - HB3 PHE 47 lone 4 63 - 7 - 425/4.4=3 H PHE 92 - HB3 PHE 347 lone 4 63 - 7 - 425/4.4=3 Peak 3248 from c13no.peaks (6.92, 3.10, 39.89 ppm; 4.43 A): 2 out of 8 assignments used, quality = 1.00: QD PHE 92 + HB2 PHE 92 OK 99 99 - 100 - 2.4=100 QD PHE 92 + HB2 PHE 392 OK 81 99 - 82 - 129/4.0=12, 4.5/3250=11, 141=11, 3244/1.8=10...(29) H LEU 96 - HB2 PHE 392 OK 29 98 - 29 - 3244/1.8=4, 1864/6.0=3, 440/4.3=3, 8.0/437=3...(11) H LEU 96 - HB2 PHE 92 OK 26 98 - 27 - 3244/1.8=3, 8.0/437=3, ~3366=3, 1864/6.3=3...(10) HE22 GLN 59 - HB2 PHE 392 OK 24 96 - 25 - 3244/1.8=3, 3239/3.0=2, ~3241=2, ~168=2...(11) HE22 GLN 59 - HB2 PHE 92 OK 24 96 - 25 - 3244/1.8=3, ~168=2, 3239/3.0=2, ~3241=2...(9) HE22 GLN 107 - HB2 PHE 392 lone 2 68 - 3 - HE22 GLN 107 - HB2 PHE 92 lone 2 68 - 3 - Peak 3249 from c13no.peaks (8.14, 3.10, 39.89 ppm; 4.41 A): 2 out of 8 assignments used, quality = 0.99: H LEU 93 + HB2 PHE 92 OK 97 97 - 100 - 4.4=100 H LEU 93 + HB2 PHE 392 OK 71 97 - 74 - 444=14, 421/4.0=14, 4.7/3250=10, 3.6/384=9...(25) H LEU 62 - HB2 PHE 392 OK 29 71 - 41 - 187/4.4=7, 4.4/3238=6, 186/2.5=6, 4.4/2277=5...(15) H LEU 62 - HB2 PHE 92 OK 28 71 - 40 - 187/4.4=7, 4.4/3238=5, 186/2.4=5, 4.4/2277=5...(13) H GLN 64 - HB2 PHE 392 OK 25 90 - 28 - 3246/1.8=3, 106/2.5=3, 419/4.0=3, 3242/3.0=3...(9) H GLN 64 - HB2 PHE 92 OK 24 90 - 26 - 106/2.4=3, 3246/1.8=3, 419/4.0=3, 3242/3.0=2...(7) HE1 HIS 51 - HB2 PHE 392 poor 10 95 - 10 - 256=3, 3246/1.8=1 HE1 HIS 51 - HB2 PHE 92 lone 9 95 - 9 - 256=3 Peak 3250 from c13no.peaks (9.17, 3.10, 39.89 ppm; 4.03 A): 2 out of 2 assignments used, quality = 0.96: H PHE 92 + HB2 PHE 92 OK 88 89 - 99 - 4.0=99, 129/2.4=16, 421/4.4=10, 4.6/1158=7...(17) H PHE 92 + HB2 PHE 392 OK 65 89 - 73 - 3247/1.8=14, 129/2.5=13, 429=12, 3243/3.0=12...(21) Peak 3251 from c13no.peaks (0.79, 1.37, 41.68 ppm; 3.35 A): 2 out of 10 assignments used, quality = 1.00: QD2 LEU 93 + HB3 LEU 93 OK 99 99 - 100 - 3.1=100 QD2 LEU 93 + HB3 LEU 393 OK 77 99 - 78 - 3253=12, 2.1/3254=9, 396/1.8=8, 2.1/3256=8...(39) HG LEU 73 - HB3 LEU 393 OK 15 100 - 14 - 396/1.8=2, 391/3.0=2, ~3258=1, 767/4.0=1 HG LEU 73 - HB3 LEU 93 OK 14 100 - 14 - 396/1.8=2, 391/2.9=2, ~1923=1, 767/4.0=1 ?HB3 LEU 73 - HB3 LEU 393 OK 13 98 - 14 - 767/4.0=3, 391/3.0=2, 396/1.8=2, 1180/4.6=1...(6) QD1 LEU 45 - HB3 LEU 93 OK 12 60 - 21 - 396/1.8=2, 391/2.9=2, ~3274=2, 4.0/871=1...(7) QD1 LEU 45 - HB3 LEU 393 OK 12 60 - 21 - 396/1.8=2, 391/3.0=2, ~3274=1, 4.0/871=1...(7) ?HB3 LEU 73 - HB3 LEU 93 OK 12 98 - 12 - 767/4.0=3, 391/2.9=2, 396/1.8=2, 1180/4.6=1...(6) QD1 LEU 89 - HB3 LEU 393 lone 3 71 - 5 - QD1 LEU 89 - HB3 LEU 93 lone 3 71 - 4 - Peak 3252 from c13no.peaks (1.38, 0.93, 26.01 ppm; 3.31 A): 2 out of 10 assignments used, quality = 0.98: HB3 LEU 93 + QD1 LEU 93 OK 93 93 - 100 - 3.1=100 HB3 LEU 93 + QD1 LEU 393 OK 71 93 - 76 - 3254=13, 1.8/3271=9, 3251/2.1=9, 3256/2.1=7...(38) HB3 LEU 45 - QD1 LEU 393 OK 26 99 - 27 - 1.8/3270=4, 3253/2.1=3, ~3266=2, 3257/3.1=2...(9) HB3 LEU 45 - QD1 LEU 93 OK 26 99 - 26 - 1.8/3270=4, 3253/2.1=3, ~3266=2, 3257/3.1=2...(9) HG LEU 62 - QD1 LEU 393 OK 21 97 - 21 - 3253/2.1=2, 3.0/3270=2, 2.1/2262=2, 2300/4.7=1...(8) HG LEU 62 - QD1 LEU 93 OK 20 97 - 20 - 3253/2.1=2, 3.0/3270=2, 2.1/2262=2, 2300/4.7=1...(8) QB ALA 115 - QD1 LEU 393 poor 9 78 - 11 - 2.9/3299=1, 1687/6.8=1, 1688/8.1=1, 3253/2.1=1 QB ALA 115 - QD1 LEU 93 poor 8 78 - 11 - 2.9/3299=1, 1687/6.9=1, 1688/8.6=1, 3253/2.1=1 ?HB3 LEU 73 - QD1 LEU 393 lone 1 79 - 1 - ?HB3 LEU 73 - QD1 LEU 93 lone 1 79 - 1 - Peak 3253 from c13no.peaks (1.38, 0.80, 23.98 ppm; 3.13 A): 2 out of 10 assignments used, quality = 0.98: HB3 LEU 93 + QD2 LEU 93 OK 93 93 - 100 - 3.1=100 HB3 LEU 93 + QD2 LEU 393 OK 67 93 - 72 - 3251=11, 3254/2.1=8, 1.8/396=7, 2.9/391=7...(36) HB3 LEU 45 - QD2 LEU 393 OK 25 99 - 25 - 1.8/3266=3, 3252/2.1=3, 1947=2, ~3270=2...(8) HB3 LEU 45 - QD2 LEU 93 OK 25 99 - 25 - 1.8/3266=3, 3252/2.1=3, 1947=2, ~3270=2...(8) HG LEU 62 - QD2 LEU 393 OK 18 97 - 19 - 3252/2.1=2, 3.0/3266=2, 2.1/2261=1, 2300/4.7=1...(7) HG LEU 62 - QD2 LEU 93 OK 17 97 - 18 - 3252/2.1=2, 3.0/3266=2, 2.1/2261=1, 2300/4.7=1...(6) QB ALA 115 - QD2 LEU 393 poor 9 78 - 12 - 2.9/3293=1, 1687/6.8=1 QB ALA 115 - QD2 LEU 93 poor 8 78 - 11 - 2.9/3293=1, 1687/6.9=1 ?HB3 LEU 73 - QD2 LEU 393 lone 1 79 - 1 - ?HB3 LEU 73 - QD2 LEU 93 lone 1 79 - 1 - Peak 3254 from c13no.peaks (0.94, 1.37, 41.68 ppm; 3.32 A): 2 out of 12 assignments used, quality = 1.00: QD1 LEU 93 + HB3 LEU 93 OK 99 99 - 100 - 3.1=100 QD1 LEU 93 + HB3 LEU 393 OK 76 99 - 77 - 3252=12, 2.1/3251=9, 3271/1.8=9, 2.1/3256=8...(38) HB3 LEU 96 - HB3 LEU 393 OK 26 81 - 32 - ~3258=4, ~3260=4, 395/1.8=3, ~3261=3...(13) HB3 LEU 96 - HB3 LEU 93 OK 26 81 - 32 - ~3258=4, ~3260=4, 395/1.8=3, ~3261=3...(13) QD1 LEU 118 - HB3 LEU 93 OK 12 98 - 12 - 3923/4.0=3, 395/1.8=2 QD1 LEU 118 - HB3 LEU 393 OK 12 98 - 12 - 3923/4.0=3, 395/1.8=2 QD2 LEU 118 - HB3 LEU 393 lone 6 68 - 9 - 395/1.8=1 QD2 LEU 118 - HB3 LEU 93 lone 6 68 - 9 - 395/1.8=1 ?HB3 LEU 73 - HB3 LEU 393 lone 3 100 - 3 - ?HB3 LEU 73 - HB3 LEU 93 lone 3 100 - 3 - QD2 LEU 68 - HB3 LEU 393 lone 1 63 - 1 - QD2 LEU 68 - HB3 LEU 93 lone 1 63 - 1 - Peak 3255 from c13no.peaks (1.94, 1.37, 41.68 ppm; 3.12 A): 2 out of 26 assignments used, quality = 1.00: HB2 LEU 93 + HB3 LEU 93 OK 99 99 - 100 - 1.8=100 HB2 LEU 93 + HB3 LEU 393 OK 74 99 - 75 - 3257=12, 3.1/3251=6, 3.1/3254=6, 3271/3.1=6...(40) HB2 LEU 65 - HB3 LEU 393 OK 22 98 - 22 - 764/4.0=2, 2365/3.1=2, 171=2, 388/3.0=1...(9) HB2 LEU 65 - HB3 LEU 93 OK 21 98 - 22 - 764/4.0=2, 2365/3.1=2, 171=2, 388/2.9=1...(9) QB ARG 46 - HB3 LEU 393 lone 9 95 - 10 - QB ARG 46 - HB3 LEU 93 lone 9 95 - 9 - HG LEU 118 - HB3 LEU 93 lone 8 100 - 7 - 2.1/3254=1 HG LEU 118 - HB3 LEU 393 lone 8 100 - 7 - 2.1/3254=1 HB3 GLN 101 - HB3 LEU 393 lone 6 95 - 7 - 4.6/1199=1 HB3 GLN 101 - HB3 LEU 93 lone 6 95 - 7 - 4.6/1199=1 HB3 PRO 112 - HB3 LEU 393 lone 4 60 - 7 - 2.3/3779=1 HB3 PRO 112 - HB3 LEU 93 lone 4 60 - 7 - HB2 ARG 74 - HB3 LEU 393 lone 4 90 - 4 - HB2 ARG 74 - HB3 LEU 93 lone 4 90 - 4 - HB3 GLU 113 - HB3 LEU 393 lone 3 85 - 4 - HB3 GLU 113 - HB3 LEU 93 lone 3 85 - 4 - HB3 ARG 103 - HB3 LEU 393 lone 2 81 - 3 - HB3 ARG 103 - HB3 LEU 93 lone 2 81 - 3 - HB3 GLU 81 - HB3 LEU 393 lone 2 100 - 2 - HB3 GLU 81 - HB3 LEU 93 lone 2 100 - 2 - HG LEU 122 - HB3 LEU 393 lone 1 100 - 1 - HG LEU 122 - HB3 LEU 93 lone 1 100 - 1 - HB VAL 104 - HB3 LEU 393 lone 1 63 - 2 - HB VAL 104 - HB3 LEU 93 lone 1 63 - 2 - HB3 GLU 125 - HB3 LEU 393 lone 1 100 - 1 - HB3 GLU 125 - HB3 LEU 93 lone 1 100 - 1 - Peak 3256 from c13no.peaks (1.99, 1.37, 41.68 ppm; 3.34 A): 2 out of 32 assignments used, quality = 1.00: HG LEU 93 + HB3 LEU 93 OK 100 100 - 100 - 3.0=100 HG LEU 93 + HB3 LEU 393 OK 77 100 - 78 - 2.1/3251=10, 2.1/3254=9, 394/1.8=8, 3262=8...(38) QB ARG 70 - HB3 LEU 393 OK 18 95 - 19 - ~3276=3, ~3275=3, 394/1.8=2, ~3299=2...(7) QB ARG 70 - HB3 LEU 93 OK 17 95 - 19 - ~3276=3, ~3275=3, 394/1.8=2, ~3299=2...(7) QG PRO 75 - HB3 LEU 393 OK 14 100 - 14 - 3262=2, 394/1.8=1, ~2681=1, ~3277=1...(6) QG PRO 75 - HB3 LEU 93 OK 14 100 - 14 - 3262=2, ~2681=1, 394/1.8=1, ~3277=1...(6) HB2 PRO 109 - HB3 LEU 393 lone 8 100 - 8 - ~3275=1, ~3276=1, 394/1.8=1 HB2 PRO 109 - HB3 LEU 93 lone 8 100 - 8 - ~3275=1, ~3276=1 QB GLU 76 - HB3 LEU 393 lone 6 100 - 6 - QB GLU 76 - HB3 LEU 93 lone 6 100 - 5 - HB3 GLU 60 - HB3 LEU 393 lone 4 95 - 5 - 4.2/3283=1 HB3 GLU 60 - HB3 LEU 93 lone 4 95 - 4 - 4.2/3283=1 HB3 PRO 98 - HB3 LEU 393 lone 4 100 - 4 - HB3 PRO 98 - HB3 LEU 93 lone 3 100 - 3 - HB2 ARG 103 - HB3 LEU 393 lone 3 100 - 3 - HB2 ARG 103 - HB3 LEU 93 lone 3 100 - 3 - HB2 GLU 113 - HB3 LEU 393 lone 3 71 - 4 - HB2 GLU 113 - HB3 LEU 93 lone 3 71 - 4 - QB GLN 82 - HB3 LEU 393 lone 2 99 - 2 - QB GLN 82 - HB3 LEU 93 lone 2 99 - 2 - HB3 PRO 126 - HB3 LEU 393 lone 1 97 - 1 - HB3 PRO 126 - HB3 LEU 93 lone 1 97 - 1 - HB2 GLU 81 - HB3 LEU 393 lone 1 78 - 1 - HB2 GLU 81 - HB3 LEU 93 lone 1 78 - 1 - HB2 GLU 53 - HB3 LEU 393 lone 1 87 - 1 - HB2 GLU 53 - HB3 LEU 93 lone 1 87 - 1 - QB ARG 123 - HB3 LEU 393 lone 1 87 - 1 - QB ARG 123 - HB3 LEU 93 lone 1 87 - 1 - HB VAL 104 - HB3 LEU 393 lone 1 68 - 1 - HB VAL 104 - HB3 LEU 93 lone 1 68 - 1 - QB GLU 54 - HB3 LEU 393 lone 0 68 - 1 - QB GLU 54 - HB3 LEU 93 lone 0 68 - 1 - Peak 3257 from c13no.peaks (1.37, 1.93, 41.68 ppm; 3.27 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 93 + HB2 LEU 93 OK 100 100 - 100 - 1.8=100 HB3 LEU 93 + HB2 LEU 393 OK 79 100 - 79 - 3255=12, 3251/3.1=7, 3254/3.1=7, 3256/3.0=6...(41) HB3 LEU 45 - HB2 LEU 393 OK 22 81 - 28 - 3253/3.1=2, 3252/3.1=2, 875/3.0=2, ~3270=2...(11) HB3 LEU 45 - HB2 LEU 93 OK 22 81 - 28 - 3253/3.1=2, 3252/3.1=2, 875/2.9=2, ~3270=2...(11) HB3 LEU 65 - HB2 LEU 393 OK 19 83 - 23 - 176=2, 765/4.0=2, 2364/3.1=2, ~3255=2...(10) HB3 LEU 65 - HB2 LEU 93 OK 18 83 - 22 - 176=2, 765/4.0=2, 875/2.9=2, 2364/3.1=2...(10) HG LEU 62 - HB2 LEU 393 OK 13 73 - 17 - 3252/3.1=2, 3253/3.1=1, 2300/4.0=1, 875/3.0=1 HG LEU 62 - HB2 LEU 93 OK 12 73 - 17 - 3252/3.1=1, 3253/3.1=1, 2300/4.0=1, 875/2.9=1 ?HB3 LEU 73 - HB2 LEU 393 lone 1 81 - 1 - ?HB3 LEU 73 - HB2 LEU 93 lone 1 81 - 1 - Peak 3258 from c13no.peaks (0.54, 1.93, 41.68 ppm; 4.93 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + HB2 LEU 393 OK 79 100 - 79 - 3261/3.0=18, 3318/3.1=16, 3265/3.0=13, ~3260=12...(24) QD1 LEU 96 + HB2 LEU 93 OK 76 100 - 76 - 3261/2.9=17, 3318/3.1=16, 3265/3.0=12, ~3260=12...(20) ?HB3 LEU 73 - HB2 LEU 393 OK 20 77 - 26 - 768/4.0=5, 3261/3.0=5, 1181/4.6=4, 3265/3.0=4...(7) ?HB3 LEU 73 - HB2 LEU 93 OK 18 77 - 23 - 768/4.0=5, 3261/2.9=4, 1181/4.6=4, 3265/3.0=4...(6) Peak 3260 from c13no.peaks (-0.08, 3.75, 57.75 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 96 + HA LEU 393 OK 72 99 - 73 - 2.1/3261=20, ~768=9, ~3258=9, 2.1/3330=9...(24) QD2 LEU 96 + HA LEU 93 OK 68 99 - 68 - 2.1/3261=19, ~768=9, ~3258=9, 153/6.1=8...(19) Peak 3261 from c13no.peaks (0.54, 3.75, 57.75 ppm; 3.70 A): 4 out of 4 assignments used, quality = 0.91: QD1 LEU 96 + HA LEU 393 OK 66 100 - 67 - 3332=13, 2.1/3260=11, 3318/3.9=9, 3258/3.0=7...(23) QD1 LEU 96 + HA LEU 93 OK 64 100 - 65 - 3332=12, 2.1/3260=11, 3318/3.9=9, 3258/2.9=7...(22) ?HB3 LEU 73 + HA LEU 393 OK 15 76 - 19 - 768/3.0=3, 1181/3.6=3, 3258/3.0=3, 3265/4.3=2...(6) ?HB3 LEU 73 + HA LEU 93 OK 13 76 - 18 - 768/3.0=3, 1181/3.6=3, 3258/2.9=3, 3265/4.3=2...(6) Peak 3262 from c13no.peaks (1.37, 2.00, 27.63 ppm; 3.84 A): 2 out of 20 assignments used, quality = 1.00: HB3 LEU 93 + HG LEU 93 OK 100 100 - 100 - 3.0=100 HB3 LEU 93 + HG LEU 393 OK 87 100 - 88 - 3256=12, 3251/2.1=12, 3254/2.1=11, 1.8/394=10...(39) HB3 LEU 45 - HG LEU 393 OK 25 81 - 31 - 3253/2.1=3, 3252/2.1=3, ~3270=3, ~3266=3...(11) HB3 LEU 45 - HG LEU 93 OK 25 81 - 31 - 3253/2.1=3, 3252/2.1=3, ~3270=3, ~3266=3...(11) HB3 LEU 65 - HG LEU 393 OK 19 83 - 23 - ~2365=3, 2364/2.1=3, 3257/3.0=2, 765/4.9=2...(10) HB3 LEU 65 - HG LEU 93 OK 18 83 - 22 - ~2365=3, 2364/2.1=3, 3257/3.0=2, ~3271=2...(10) HB3 LEU 93 - QG PRO 75 OK 18 97 - 18 - 3256=2, ~2681=2, 1.8/394=2, ~3277=2...(7) HB3 LEU 93 - QG PRO 375 OK 18 97 - 18 - 3256=2, ~2681=2, 1.8/394=2, ~3277=2...(7) HG LEU 62 - HG LEU 393 OK 16 73 - 22 - 3252/2.1=3, 3253/2.1=2, ~2261=2, ~2262=2...(11) HG LEU 62 - HG LEU 93 OK 15 73 - 21 - 3252/2.1=2, 3253/2.1=2, ~2261=2, ~2262=2...(11) HB3 LEU 45 - QG PRO 375 lone 4 75 - 6 - 1868/2.2=1 HB3 LEU 45 - QG PRO 75 lone 4 75 - 6 - 1868/2.2=1 HB3 LEU 65 - QG PRO 75 lone 4 77 - 6 - HB3 LEU 65 - QG PRO 375 lone 4 77 - 5 - ~2683=1 HG LEU 62 - QG PRO 75 lone 2 68 - 3 - HG LEU 62 - QG PRO 375 lone 2 68 - 3 - ?HB3 LEU 73 - HG LEU 393 lone 1 81 - 1 - ?HB3 LEU 73 - HG LEU 93 lone 1 81 - 1 - ?HB3 LEU 73 - QG PRO 75 lone 0 75 - 0 - ?HB3 LEU 73 - QG PRO 375 lone 0 75 - 0 - Peak 3263 from c13no.peaks (0.80, 2.00, 27.63 ppm; 3.23 A): 2 out of 20 assignments used, quality = 1.00: QD2 LEU 93 + HG LEU 93 OK 100 100 - 100 - 2.1=100 QD2 LEU 93 + HG LEU 393 OK 67 100 - 67 - 3268=10, 3251/3.0=7, 2.1/3272=7, 396/3.0=6...(29) HG LEU 73 - QG PRO 375 OK 16 96 - 16 - ~2679=3, 754/9.0=2, 1909/8.1=2, ~2681=2...(7) QD2 LEU 93 - QG PRO 75 OK 14 97 - 15 - 3268=2, ~2681=2, 2.1/3272=1, 3.1/3256=1 QD2 LEU 93 - QG PRO 375 OK 14 97 - 14 - 3268=2, ~2681=2, 2.1/3272=1, 3.1/3256=1 HG LEU 73 - QG PRO 75 OK 12 96 - 13 - ~2679=3, 754/8.9=2, ~2681=1, 5.4/995=1...(6) QD1 LEU 45 - HG LEU 393 OK 12 78 - 16 - 396/3.0=2, 3.1/3262=1, ~3270=1, ~3266=1...(8) QD1 LEU 45 - HG LEU 93 OK 12 78 - 15 - 396/3.0=2, 3.1/3262=1, ~3270=1, ~3266=1...(8) HG LEU 73 - HG LEU 393 OK 11 99 - 11 - 3251/3.0=1, 3.0/3265=1, 396/3.0=1, 391/4.3=1 HG LEU 73 - HG LEU 93 OK 10 99 - 10 - 3251/3.0=1, 396/3.0=1, 3.0/3265=1 ?HB3 LEU 73 - HG LEU 393 lone 10 98 - 10 - 3251/3.0=2, 767/4.9=2, 396/3.0=2, 391/4.3=1 ?HB3 LEU 73 - HG LEU 93 lone 9 98 - 9 - 3251/3.0=2, 767/5.2=2, 396/3.0=1, 391/4.3=1 QD1 LEU 89 - HG LEU 393 lone 4 87 - 4 - QD1 LEU 89 - HG LEU 93 lone 3 87 - 4 - QD1 LEU 45 - QG PRO 375 lone 3 73 - 4 - QD1 LEU 45 - QG PRO 75 lone 3 73 - 4 - ?HB3 LEU 73 - QG PRO 75 lone 2 94 - 3 - ?HB3 LEU 73 - QG PRO 375 lone 2 94 - 2 - QD1 LEU 89 - QG PRO 75 lone 2 82 - 2 - QD1 LEU 89 - QG PRO 375 lone 2 82 - 2 - Peak 3264 from c13no.peaks (0.69, 2.00, 27.63 ppm; 3.80 A): 0 out of 8 assignments used, low quality = 0.00: QD1 LEU 86 - QG PRO 375 poor 7 63 - 11 - 2650/8.1=2, 3068/8.1=2, 4.5/1094=1 QD1 LEU 86 - QG PRO 75 poor 7 63 - 11 - 2650/8.2=2, 3068/8.6=2, 4.5/1094=1 QD1 LEU 86 - HG LEU 93 lone 2 68 - 2 - QD1 LEU 86 - HG LEU 393 lone 2 68 - 2 - ?HB3 LEU 73 - QG PRO 375 lone 0 87 - 1 - ?HB3 LEU 73 - QG PRO 75 lone 0 87 - 1 - ?HB3 LEU 73 - HG LEU 393 lone 0 92 - 0 - ?HB3 LEU 73 - HG LEU 93 lone 0 92 - 0 - Peak 3265 from c13no.peaks (0.54, 2.00, 27.63 ppm; 4.61 A): 6 out of 8 assignments used, quality = 0.93: QD1 LEU 96 + HG LEU 393 OK 65 100 - 65 - 3318/2.1=17, 3261/4.3=13, 3258/3.0=12, 768/4.9=8...(20) QD1 LEU 96 + HG LEU 93 OK 63 100 - 63 - 3318/2.1=17, 3261/4.3=12, 3258/3.0=12, 3320/3.0=7...(18) ?HB3 LEU 73 + HG LEU 393 OK 16 77 - 21 - 3258/3.0=4, 768/4.9=4, 3261/4.3=4, 1181/5.5=3...(6) ?HB3 LEU 73 + HG LEU 93 OK 15 77 - 19 - 3258/3.0=4, 768/5.2=4, 3261/4.3=4, 1181/5.4=3...(6) QD1 LEU 96 + QG PRO 75 OK 13 97 - 13 - ~2696=2, ~2681=1, ~2692=1 QD1 LEU 96 + QG PRO 375 OK 13 97 - 13 - ~2696=2, ~2681=1, ~2692=1 ?HB3 LEU 73 - QG PRO 75 lone 1 71 - 2 - ?HB3 LEU 73 - QG PRO 375 lone 1 71 - 2 - Peak 3266 from c13no.peaks (1.75, 0.80, 23.98 ppm; 3.73 A): 8 out of 28 assignments used, quality = 0.86: HB2 LEU 45 + QD2 LEU 393 OK 29 100 - 29 - 3270/2.1=5, 1.8/3253=4, ~3252=2, 3.0/881=2...(11) HB2 LEU 45 + QD2 LEU 93 OK 29 100 - 29 - 3270/2.1=5, 1.8/3253=4, ~3252=2, 3.0/881=2...(11) HB2 LEU 62 + QD2 LEU 393 OK 22 100 - 22 - 3270/2.1=3, 3.0/3253=2, 3.8/3294=2, 3.1/2261=2...(8) HB2 LEU 62 + QD2 LEU 93 OK 21 100 - 21 - 3270/2.1=3, 3.0/3253=2, 3.8/3294=2, 3.1/2261=2...(7) HG2 ARG 70 + QD2 LEU 393 OK 20 99 - 20 - 3.8/3276=7, 3270/2.1=3, 4.9/3293=3, 2.5/3268=2 HG2 ARG 70 + QD2 LEU 93 OK 20 99 - 20 - 3.8/3276=7, 3270/2.1=3, 4.9/3293=3, 2.5/3268=2 HG3 PRO 109 + QD2 LEU 393 OK 17 100 - 17 - 2.3/3276=4, ~3275=3, 3270/2.1=2, 2.3/3268=2 HG3 PRO 109 + QD2 LEU 93 OK 17 100 - 17 - 2.3/3276=4, ~3275=3, 3270/2.1=2, 2.3/3268=2 HG LEU 89 - QD2 LEU 393 lone 7 83 - 8 - 5.5/1147=2 QB LEU 84 - QD2 LEU 393 lone 6 100 - 6 - 3270/2.1=1 HG LEU 89 - QD2 LEU 93 lone 6 83 - 8 - 5.5/1147=2 QB LEU 84 - QD2 LEU 93 lone 6 100 - 6 - 3270/2.1=1 HG3 ARG 103 - QD2 LEU 393 lone 6 99 - 6 - 5.6/3293=1 HB2 ARG 108 - QD2 LEU 393 lone 6 96 - 6 - 4.8/3276=2 HG3 ARG 103 - QD2 LEU 93 lone 5 99 - 6 - 5.6/3293=1 HB2 ARG 108 - QD2 LEU 93 lone 5 96 - 6 - 4.8/3276=2 HB2 LEU 86 - QD2 LEU 93 lone 4 95 - 5 - ~3264=1 HB2 LEU 86 - QD2 LEU 393 lone 4 95 - 5 - ~3264=1 QE MET 83 - QD2 LEU 393 lone 2 78 - 2 - QE MET 83 - QD2 LEU 93 lone 2 78 - 2 - QD LYS 80 - QD2 LEU 393 lone 1 97 - 2 - QD LYS 80 - QD2 LEU 93 lone 1 97 - 1 - HG2 ARG 78 - QD2 LEU 393 lone 1 89 - 2 - HG2 ARG 78 - QD2 LEU 93 lone 1 89 - 1 - HG3 ARG 123 - QD2 LEU 393 lone 1 100 - 1 - HG3 ARG 123 - QD2 LEU 93 lone 1 100 - 1 - ?HB3 LEU 73 - QD2 LEU 393 lone 0 28 - 0 - ?HB3 LEU 73 - QD2 LEU 93 lone 0 28 - 0 - Peak 3267 from c13no.peaks (1.93, 0.80, 23.98 ppm; 3.40 A): 2 out of 24 assignments used, quality = 1.00: HB2 LEU 93 + QD2 LEU 93 OK 100 100 - 100 - 3.1=100 HB2 LEU 93 + QD2 LEU 393 OK 80 100 - 80 - 396=11, 1.8/3251=11, 2.9/391=8, 395/2.1=8...(41) HB2 LEU 65 - QD2 LEU 393 OK 17 90 - 18 - 2365/2.1=3, 3255/3.1=2, ~2364=2, 764/4.7=2...(6) HB2 LEU 65 - QD2 LEU 93 OK 16 90 - 18 - 2365/2.1=3, 3255/3.1=2, ~2364=2, 764/4.7=2...(6) QB ARG 46 - QD2 LEU 393 OK 14 99 - 14 - 2.5/3278=1, ~668=1, 3.3/669=1, 3271/2.1=1 QB ARG 46 - QD2 LEU 93 OK 14 99 - 14 - 2.5/3278=1, ~668=1, 3.3/669=1, 3271/2.1=1 HB3 PRO 112 - QD2 LEU 393 poor 9 78 - 11 - 3.0/3753=1, 3.0/3775=1, 2.3/3278=1 HB3 PRO 112 - QD2 LEU 93 poor 8 78 - 11 - 3.0/3753=1, 3.0/3775=1, 2.3/3278=1 HB3 GLN 101 - QD2 LEU 393 lone 8 83 - 10 - 2.9/3269=2, ~3273=1, 4.6/3291=1 HB3 GLN 101 - QD2 LEU 93 lone 8 83 - 10 - 2.9/3269=2, ~3273=1, 4.6/3291=1 HG LEU 118 - QD2 LEU 393 lone 7 100 - 7 - HG LEU 118 - QD2 LEU 93 lone 7 100 - 7 - HB3 ARG 103 - QD2 LEU 393 lone 7 93 - 7 - 6.3/3295=1, 4.3/3293=1 HB3 ARG 103 - QD2 LEU 93 lone 6 93 - 7 - 6.3/3295=1, 4.3/3293=1 HB3 GLU 113 - QD2 LEU 393 lone 6 96 - 6 - HB2 ARG 74 - QD2 LEU 393 lone 6 98 - 6 - HB3 GLU 113 - QD2 LEU 93 lone 6 96 - 6 - HB2 ARG 74 - QD2 LEU 93 lone 6 98 - 6 - HG LEU 122 - QD2 LEU 393 lone 2 100 - 2 - HG LEU 122 - QD2 LEU 93 lone 2 100 - 2 - HB3 GLU 81 - QD2 LEU 393 lone 2 98 - 2 - HB3 GLU 81 - QD2 LEU 93 lone 2 98 - 2 - HB3 GLU 125 - QD2 LEU 393 lone 1 100 - 1 - HB3 GLU 125 - QD2 LEU 93 lone 1 100 - 1 - Peak 3268 from c13no.peaks (2.00, 0.80, 23.98 ppm; 3.10 A): 2 out of 28 assignments used, quality = 0.99: HG LEU 93 + QD2 LEU 93 OK 98 98 - 100 - 2.1=100 HG LEU 93 + QD2 LEU 393 OK 62 98 - 63 - 3263=9, 3.0/3251=6, 3272/2.1=6, 3.0/396=5...(27) QB ARG 70 - QD2 LEU 393 OK 16 65 - 25 - 2.5/3276=7, ~3275=4, 3.3/3293=3, 3272/2.1=2...(10) QB ARG 70 - QD2 LEU 93 OK 16 65 - 25 - 2.5/3276=6, ~3275=4, 3.3/3293=3, 3272/2.1=2...(10) HB2 PRO 109 - QD2 LEU 393 OK 12 92 - 13 - 3.0/3276=2, 2.3/3266=2, ~3275=1, 3272/2.1=1 HB2 PRO 109 - QD2 LEU 93 OK 12 92 - 13 - 3.0/3276=2, 2.3/3266=2, ~3275=1, 3272/2.1=1 QG PRO 75 - QD2 LEU 393 OK 11 85 - 13 - 3263=2, ~2681=1, 3272/2.1=1 QG PRO 75 - QD2 LEU 93 OK 11 85 - 13 - 3263=2, ~2681=1, 3272/2.1=1 HB3 GLU 60 - QD2 LEU 393 lone 7 100 - 7 - 4.0/3295=1, 4.2/3292=1 HB3 GLU 60 - QD2 LEU 93 lone 6 100 - 6 - 4.0/3295=1 HB2 ARG 103 - QD2 LEU 393 lone 5 97 - 6 - 6.3/3295=1, 4.3/3293=1 HB2 ARG 103 - QD2 LEU 93 lone 5 97 - 6 - 6.3/3295=1, 4.3/3293=1 QB GLU 76 - QD2 LEU 393 lone 5 92 - 5 - HB2 GLU 113 - QD2 LEU 393 lone 5 97 - 5 - QB GLU 76 - QD2 LEU 93 lone 5 92 - 5 - HB2 GLU 113 - QD2 LEU 93 lone 4 97 - 5 - HB3 PRO 98 - QD2 LEU 393 lone 3 89 - 4 - HB3 PRO 98 - QD2 LEU 93 lone 3 89 - 4 - QB GLN 82 - QD2 LEU 393 lone 2 99 - 2 - HB3 PRO 97 - QD2 LEU 393 lone 2 60 - 4 - 7.2/3318=1, 6.0/3288=1 QB GLN 82 - QD2 LEU 93 lone 2 99 - 2 - HB3 PRO 97 - QD2 LEU 93 lone 2 60 - 4 - 7.2/3318=1, 6.0/3288=1 HB2 GLU 81 - QD2 LEU 393 lone 1 99 - 1 - HB2 GLU 81 - QD2 LEU 93 lone 1 99 - 1 - HB3 PRO 126 - QD2 LEU 393 lone 1 73 - 1 - HB3 PRO 126 - QD2 LEU 93 lone 1 73 - 1 - QB GLU 54 - QD2 LEU 393 lone 1 96 - 1 - QB GLU 54 - QD2 LEU 93 lone 1 96 - 1 - Peak 3269 from c13no.peaks (2.37, 0.80, 23.98 ppm; 3.99 A): 6 out of 18 assignments used, quality = 0.71: QG GLN 105 + QD2 LEU 393 OK 26 68 - 38 - 2.3/1231=9, 2.3/1342=8, ~3297=6, 3273/2.1=5...(9) QG GLN 105 + QD2 LEU 93 OK 25 68 - 37 - 2.3/1231=9, 2.3/1342=8, ~3297=5, 3273/2.1=5...(9) HG2 GLN 101 + QD2 LEU 393 OK 19 100 - 19 - 3273/2.1=4, 1174/4.9=2, 3.4/3291=2, ~1199=2...(7) HG2 GLN 101 + QD2 LEU 93 OK 18 100 - 18 - 3273/2.1=4, 1174/5.0=2, 3.4/3291=2, ~1199=2...(7) HB2 PRO 58 + QD2 LEU 393 OK 12 85 - 15 - 3273/2.1=2, 2170/8.1=2, 3.0/3288=1, 2170/3290=1...(7) HB2 PRO 58 + QD2 LEU 93 OK 11 85 - 13 - 3273/2.1=2, 2170/8.6=2, 3.0/3288=1, 2169/6.9=1 HG2 GLU 114 - QD2 LEU 393 lone 8 90 - 9 - 3273/2.1=2, 5.2/3293=1, 4.2/3288=1 HG3 GLU 60 - QD2 LEU 393 lone 8 83 - 10 - 4.8/3295=2, 3273/2.1=2, 5.2/3292=2 HG2 GLU 114 - QD2 LEU 93 lone 8 90 - 8 - 3273/2.1=2, 5.2/3293=1, 4.2/3288=1 HG3 GLU 60 - QD2 LEU 93 lone 7 83 - 9 - 4.8/3295=2, 3273/2.1=2, 5.2/3292=1 HB2 PRO 98 - QD2 LEU 393 lone 6 71 - 8 - 3273/2.1=1 HB2 PRO 98 - QD2 LEU 93 lone 5 71 - 7 - 3273/2.1=1 HG2 GLU 76 - QD2 LEU 393 lone 5 95 - 5 - 3273/2.1=1 HG2 GLU 76 - QD2 LEU 93 lone 5 95 - 5 - 3273/2.1=1 HG2 GLU 85 - QD2 LEU 393 lone 5 90 - 5 - 3273/2.1=1 HG2 GLU 85 - QD2 LEU 93 lone 4 90 - 5 - 3273/2.1=1 HG2 GLU 67 - QD2 LEU 393 lone 3 100 - 3 - HG2 GLU 67 - QD2 LEU 93 lone 3 100 - 3 - Peak 3270 from c13no.peaks (1.75, 0.93, 26.01 ppm; 3.46 A): 8 out of 28 assignments used, quality = 0.82: HB2 LEU 45 + QD1 LEU 393 OK 26 100 - 26 - 1.8/3252=4, 3266/2.1=4, ~3253=2, 3.0/877=2...(9) HB2 LEU 45 + QD1 LEU 93 OK 26 100 - 26 - 1.8/3252=4, 3266/2.1=4, ~3253=2, 3.0/877=2...(8) HG2 ARG 70 + QD1 LEU 393 OK 19 99 - 19 - 3.8/3275=6, 4.9/3299=3, 3266/2.1=2, 2.5/3272=2 HG2 ARG 70 + QD1 LEU 93 OK 19 99 - 19 - 3.8/3275=6, 4.9/3299=3, 3266/2.1=2, 2.5/3272=2 HB2 LEU 62 + QD1 LEU 393 OK 19 100 - 19 - 3266/2.1=3, 3.0/3252=2, 3.8/3300=2, 3.1/2262=1 HB2 LEU 62 + QD1 LEU 93 OK 18 100 - 18 - 3266/2.1=3, 3.0/3252=2, 3.8/3300=2, 3.1/2262=1 HG3 PRO 109 + QD1 LEU 393 OK 13 100 - 13 - 2.3/3275=4, 3266/2.1=2, ~3276=2, 3681=1 HG3 PRO 109 + QD1 LEU 93 OK 13 100 - 13 - 2.3/3275=4, 3266/2.1=2, ~3276=2, 3681=1 QB LEU 84 - QD1 LEU 393 lone 6 100 - 6 - QB LEU 84 - QD1 LEU 93 lone 6 100 - 6 - HB2 ARG 108 - QD1 LEU 393 lone 4 96 - 5 - 4.8/3275=2 HG LEU 89 - QD1 LEU 393 lone 4 83 - 5 - 5.5/1148=1 HB2 ARG 108 - QD1 LEU 93 lone 4 96 - 5 - 4.8/3275=2 HG LEU 89 - QD1 LEU 93 lone 4 83 - 5 - 5.5/1148=1 HB2 LEU 86 - QD1 LEU 93 lone 4 95 - 4 - ~3264=1 HG3 ARG 103 - QD1 LEU 393 lone 4 99 - 4 - HB2 LEU 86 - QD1 LEU 393 lone 4 95 - 4 - ~3264=1 HG3 ARG 103 - QD1 LEU 93 lone 4 99 - 4 - HG2 ARG 78 - QD1 LEU 393 lone 2 89 - 2 - HG2 ARG 78 - QD1 LEU 93 lone 1 89 - 2 - QD LYS 80 - QD1 LEU 393 lone 1 97 - 1 - QE MET 83 - QD1 LEU 393 lone 1 78 - 2 - QD LYS 80 - QD1 LEU 93 lone 1 97 - 1 - QE MET 83 - QD1 LEU 93 lone 1 78 - 2 - HG3 ARG 123 - QD1 LEU 393 lone 1 100 - 1 - HG3 ARG 123 - QD1 LEU 93 lone 1 100 - 1 - ?HB3 LEU 73 - QD1 LEU 393 lone 0 28 - 0 - ?HB3 LEU 73 - QD1 LEU 93 lone 0 28 - 0 - Peak 3271 from c13no.peaks (1.94, 0.93, 26.01 ppm; 3.05 A): 2 out of 24 assignments used, quality = 0.96: HB2 LEU 93 + QD1 LEU 93 OK 90 95 - 95 - 3.1=93, 2.9/877=4, ~391=3, 4.0/766=3...(10) HB2 LEU 93 + QD1 LEU 393 OK 65 95 - 69 - 1.8/3254=8, 395=8, 396/2.1=6, 394/2.1=6...(36) HB2 LEU 65 - QD1 LEU 393 OK 18 100 - 18 - 2365=3, 764/4.7=2, 1.8/2364=2, 3255/3.1=2 HB2 LEU 65 - QD1 LEU 93 OK 18 100 - 18 - 2365=3, 764/4.7=2, 1.8/2364=2, 3255/3.1=2 QB ARG 46 - QD1 LEU 393 poor 9 85 - 11 - 3.3/668=1, 2.5/3279=1 QB ARG 46 - QD1 LEU 93 poor 9 85 - 11 - 3.3/668=1, 2.5/3279=1 HB3 GLN 101 - QD1 LEU 393 lone 6 99 - 6 - 2.9/3273=2 HB3 GLN 101 - QD1 LEU 93 lone 6 99 - 6 - 2.9/3273=2 HG LEU 118 - QD1 LEU 393 lone 6 98 - 6 - HG LEU 118 - QD1 LEU 93 lone 6 98 - 6 - HB2 ARG 74 - QD1 LEU 393 lone 5 78 - 6 - 4.5/2681=1 HB2 ARG 74 - QD1 LEU 93 lone 4 78 - 6 - 4.5/2681=1 HB VAL 104 - QD1 LEU 393 lone 4 78 - 5 - 4.4/3301=2 HB VAL 104 - QD1 LEU 93 lone 4 78 - 5 - 4.4/3301=2 HB3 ARG 103 - QD1 LEU 393 lone 4 65 - 5 - 6.3/3301=1 HB3 ARG 103 - QD1 LEU 93 lone 3 65 - 5 - 6.3/3301=1 HB3 GLU 113 - QD1 LEU 393 lone 3 71 - 4 - HB3 GLU 113 - QD1 LEU 93 lone 3 71 - 4 - HB3 GLU 81 - QD1 LEU 393 lone 2 100 - 2 - HB3 GLU 81 - QD1 LEU 93 lone 2 100 - 2 - HG LEU 122 - QD1 LEU 393 lone 1 98 - 1 - HG LEU 122 - QD1 LEU 93 lone 1 98 - 1 - HB3 GLU 125 - QD1 LEU 393 lone 1 99 - 1 - HB3 GLU 125 - QD1 LEU 93 lone 1 99 - 1 - Peak 3272 from c13no.peaks (2.00, 0.93, 26.01 ppm; 3.07 A): 2 out of 28 assignments used, quality = 0.99: HG LEU 93 + QD1 LEU 93 OK 98 98 - 100 - 2.1=100 HG LEU 93 + QD1 LEU 393 OK 56 98 - 58 - 3268/2.1=6, 3.0/3254=6, 3.0/3271=6, 394/3.1=5...(26) QB ARG 70 - QD1 LEU 393 OK 16 65 - 25 - 2.5/3275=6, ~3276=4, 3.3/3299=3, 2.5/3270=2...(9) QB ARG 70 - QD1 LEU 93 OK 16 65 - 25 - 2.5/3275=6, ~3276=4, 3.3/3299=3, 2.5/3270=2...(9) QG PRO 75 - QD1 LEU 393 OK 10 85 - 12 - 2.2/2681=2, 3263/2.1=1 QG PRO 75 - QD1 LEU 93 OK 10 85 - 12 - 2.2/2681=2, 3263/2.1=1 HB2 PRO 109 - QD1 LEU 393 poor 10 92 - 11 - 3.0/3275=2, 2.3/3270=2, ~3276=1, 3268/2.1=1 HB2 PRO 109 - QD1 LEU 93 poor 10 92 - 10 - 3.0/3275=2, 2.3/3270=2, ~3276=1, 3268/2.1=1 HB3 GLU 60 - QD1 LEU 393 lone 6 100 - 6 - 4.0/3301=1, 4.2/3298=1 HB3 GLU 60 - QD1 LEU 93 lone 6 100 - 6 - 4.0/3301=1 HB2 ARG 103 - QD1 LEU 393 lone 5 97 - 6 - 6.3/3301=1 HB2 ARG 103 - QD1 LEU 93 lone 5 97 - 6 - 6.3/3301=1 QB GLU 76 - QD1 LEU 393 lone 5 92 - 6 - QB GLU 76 - QD1 LEU 93 lone 5 92 - 6 - HB2 GLU 113 - QD1 LEU 393 lone 4 97 - 4 - HB2 GLU 113 - QD1 LEU 93 lone 4 97 - 4 - HB3 PRO 98 - QD1 LEU 393 lone 3 89 - 4 - HB3 PRO 98 - QD1 LEU 93 lone 3 89 - 3 - QB GLN 82 - QD1 LEU 393 lone 2 99 - 2 - QB GLN 82 - QD1 LEU 93 lone 2 99 - 2 - HB2 GLU 81 - QD1 LEU 393 lone 1 99 - 1 - HB2 GLU 81 - QD1 LEU 93 lone 1 99 - 1 - HB3 PRO 97 - QD1 LEU 393 lone 1 60 - 2 - HB3 PRO 97 - QD1 LEU 93 lone 1 60 - 2 - QB GLU 54 - QD1 LEU 393 lone 1 96 - 1 - QB GLU 54 - QD1 LEU 93 lone 1 96 - 1 - HB3 PRO 126 - QD1 LEU 393 lone 1 73 - 1 - HB3 PRO 126 - QD1 LEU 93 lone 1 73 - 1 - Peak 3273 from c13no.peaks (2.37, 0.93, 26.01 ppm; 3.81 A): 4 out of 18 assignments used, quality = 0.55: QG GLN 105 + QD1 LEU 393 OK 21 68 - 32 - 2.3/3297=7, ~1231=5, ~1342=5, 3269/2.1=5...(8) QG GLN 105 + QD1 LEU 93 OK 21 68 - 31 - 2.3/3297=7, ~1231=5, ~1342=5, 3269/2.1=5...(8) HG2 GLN 101 + QD1 LEU 393 OK 15 100 - 15 - 3269/2.1=3, 1174/4.9=2, ~1199=2, ~3291=1 HG2 GLN 101 + QD1 LEU 93 OK 14 100 - 14 - 3269/2.1=3, 1174/5.0=2, ~1199=2, ~3291=1 HB2 PRO 58 - QD1 LEU 393 poor 9 85 - 11 - 3269/2.1=2, 2170/8.1=2, 3.0/3287=2, 6.7/3301=1 HB2 PRO 58 - QD1 LEU 93 poor 9 85 - 10 - 3269/2.1=2, 2170/8.6=2, 3.0/3287=2, 6.7/3301=1 HG3 GLU 60 - QD1 LEU 393 lone 7 83 - 8 - 4.8/3301=2, 3269/2.1=1, 5.2/3298=1 HG2 GLU 114 - QD1 LEU 393 lone 7 90 - 7 - 3269/2.1=1, 4.2/3287=1, 5.2/3299=1 HG3 GLU 60 - QD1 LEU 93 lone 6 83 - 8 - 4.8/3301=2, 3269/2.1=1, 5.2/3298=1 HG2 GLU 114 - QD1 LEU 93 lone 6 90 - 7 - 3269/2.1=1, 4.2/3287=1, 5.2/3299=1 HG2 GLU 76 - QD1 LEU 393 lone 5 95 - 5 - HG2 GLU 76 - QD1 LEU 93 lone 5 95 - 5 - HG2 GLU 85 - QD1 LEU 393 lone 5 90 - 5 - HB2 PRO 98 - QD1 LEU 393 lone 4 71 - 6 - 3269/2.1=1 HG2 GLU 85 - QD1 LEU 93 lone 4 90 - 5 - HB2 PRO 98 - QD1 LEU 93 lone 4 71 - 6 - HG2 GLU 67 - QD1 LEU 393 lone 2 100 - 2 - HG2 GLU 67 - QD1 LEU 93 lone 2 100 - 2 - Peak 3274 from c13no.peaks (1.61, 3.75, 57.75 ppm; 4.31 A): 4 out of 16 assignments used, quality = 0.94: QB ALA 95 + HA LEU 93 OK 65 100 - 65 - 7.7=18, 1725/3.6=9, 5.6/3260=7, 5.6/3261=7...(18) QB ALA 95 + HA LEU 393 OK 63 100 - 63 - 1725/3.6=8, 5.6/3260=8, 5.6/3261=8, 1726/3.0=6...(24) HG LEU 45 + HA LEU 393 OK 35 100 - 35 - 758=3, 3.0/875=3, 2.1/391=3, 1949/3.0=2...(20) HG LEU 45 + HA LEU 93 OK 35 100 - 35 - 758=3, 3.0/875=3, 2.1/391=3, 1949/3.0=2...(19) QB ALA 43 - HA LEU 393 OK 10 99 - 10 - 5.8/681=1, 1627/3.0=1 QB ALA 43 - HA LEU 93 poor 10 99 - 10 - 5.8/681=1, 1627/2.9=1 QG ARG 66 - HA LEU 393 lone 6 73 - 8 - ~444=1, 3232/5.3=1, 1177/3.6=1 QG ARG 66 - HA LEU 93 lone 6 73 - 8 - ~444=1, 3232/5.4=1 QG ARG 48 - HA LEU 393 lone 6 100 - 6 - 4.3/759=2 QG ARG 48 - HA LEU 93 lone 6 100 - 6 - 4.3/759=2 QG ARG 74 - HA LEU 393 lone 5 60 - 9 - 6.4/1923=1, 6.6/3261=1 QG ARG 74 - HA LEU 93 lone 5 60 - 9 - 6.4/1923=1, 6.6/3261=1 HG2 LYS 80 - HA LEU 393 lone 3 99 - 3 - HG2 LYS 80 - HA LEU 93 lone 3 99 - 3 - ?HB3 LEU 73 - HA LEU 393 lone 0 46 - 1 - ?HB3 LEU 73 - HA LEU 93 lone 0 46 - 1 - Peak 3275 from c13no.peaks (3.62, 0.93, 26.01 ppm; 4.08 A): 4 out of 4 assignments used, quality = 0.70: HA ARG 70 + QD1 LEU 393 OK 36 100 - 36 - 3276/2.1=12, 2.9/3299=6, ~3293=4, 3.8/3270=3...(11) HA ARG 70 + QD1 LEU 93 OK 36 100 - 36 - 3276/2.1=12, 2.9/3299=5, ~3293=4, 3.8/3270=3...(11) HD3 PRO 109 + QD1 LEU 393 OK 15 87 - 17 - 3276/2.1=5, 2.3/3270=3, ~3266=2, 3.0/3272=1 HD3 PRO 109 + QD1 LEU 93 OK 14 87 - 16 - 3276/2.1=5, 2.3/3270=3, ~3266=2, 3.0/3272=1 Peak 3276 from c13no.peaks (3.62, 0.80, 23.98 ppm; 4.15 A): 4 out of 4 assignments used, quality = 0.68: HA ARG 70 + QD2 LEU 393 OK 35 99 - 35 - 3275/2.1=13, 2.9/3293=6, ~3299=4, 212/2.1=3...(10) HA ARG 70 + QD2 LEU 93 OK 34 99 - 35 - 3275/2.1=13, 2.9/3293=6, ~3299=4, 212/2.1=3...(10) HD3 PRO 109 + QD2 LEU 393 OK 13 71 - 19 - 3275/2.1=5, 2.3/3266=3, ~3270=2, 3.0/3268=2 HD3 PRO 109 + QD2 LEU 93 OK 13 71 - 18 - 3275/2.1=5, 2.3/3266=3, ~3270=2, 3.0/3268=2 Peak 3277 from c13no.peaks (4.02, 1.93, 41.68 ppm; 5.10 A): 6 out of 14 assignments used, quality = 0.84: HA PHE 92 + HB2 LEU 93 OK 45 63 - 71 - 6.4=50, 3.6/3281=11, 6.7/3271=7, 6.9/3280=6...(14) HA PHE 92 + HB2 LEU 393 OK 37 63 - 59 - 3.6/3281=9, 5.4/388=7, 6.4/3257=6, 6.7/396=5...(23) HD2 PRO 75 + HB2 LEU 393 OK 19 81 - 24 - ~2681=4, 2.2/394=2, ~3262=2, ~3256=2...(11) HD2 PRO 75 + HB2 LEU 93 OK 19 81 - 23 - ~2681=4, 2.2/394=2, ~3262=2, ~3256=2...(11) HA GLU 90 + HB2 LEU 93 OK 16 89 - 18 - ~1147=3, ~1148=3, 3208/4.6=3, ~1866=2...(9) HA GLU 90 + HB2 LEU 393 OK 16 89 - 18 - ~1147=3, ~1148=3, 3208/4.6=3, ~1866=2...(9) HA ALA 43 - HB2 LEU 393 lone 6 65 - 8 - 7.0/684=1, 2.1/1627=1, ~3274=1 HA ALA 43 - HB2 LEU 93 lone 5 65 - 8 - 7.0/684=1, 2.1/1627=1, ~3274=1 HA ILE 100 - HB2 LEU 393 lone 3 97 - 3 - HA ILE 100 - HB2 LEU 93 lone 3 97 - 3 - HB3 SER 111 - HB2 LEU 393 lone 2 65 - 4 - ~3737=1 HB3 SER 111 - HB2 LEU 93 lone 2 65 - 4 - ~3737=1 HB3 SER 79 - HB2 LEU 393 lone 1 73 - 2 - HB3 SER 79 - HB2 LEU 93 lone 1 73 - 2 - Peak 3278 from c13no.peaks (3.96, 0.80, 23.98 ppm; 3.75 A): 14 out of 24 assignments used, quality = 0.91: HA GLN 91 + QD2 LEU 393 OK 28 97 - 29 - 3220/3.9=4, 1861/4.9=4, 6.2/3289=3, 1863/4.7=3...(14) HA GLN 105 + QD2 LEU 393 OK 23 93 - 25 - 5.2/1231=4, 3.0/3295=4, 5.2/1342=4, 3.3/3269=3...(7) HA GLN 105 + QD2 LEU 93 OK 23 93 - 24 - 5.2/1231=4, 3.0/3295=4, 5.2/1342=4, 3.3/3269=3...(7) HA GLN 91 + QD2 LEU 93 OK 22 97 - 23 - 3220/3.9=4, 1861/5.0=3, 1863/4.7=3, 6.2/3289=3...(10) HA ARG 46 + QD2 LEU 393 OK 14 81 - 17 - ~668=2, 3279/2.1=2, 3.0/669=2, 2.5/3267=1...(8) HA ARG 46 + QD2 LEU 93 OK 14 81 - 17 - ~668=2, 3.0/669=2, 3279/2.1=2, 2.5/3267=1...(8) HA GLN 71 + QD2 LEU 393 OK 13 85 - 15 - 5.4/3276=5, 5.7/3293=3, 3279/2.1=1 HA GLN 71 + QD2 LEU 93 OK 13 85 - 15 - 5.4/3276=5, 5.7/3293=3, 3279/2.1=1 HA GLN 59 + QD2 LEU 393 OK 12 100 - 12 - 3.6/3295=2, 4.9/3269=1 HA PRO 112 + QD2 LEU 393 OK 11 83 - 14 - 3.6/3753=1, 3.6/3775=1, 4.8/3737=1 QA GLY 106 + QD2 LEU 393 OK 11 99 - 11 - 5.3/3295=3, 5.3/3269=2, 8.0/1231=2, 8.0/1342=2 HA GLN 59 + QD2 LEU 93 OK 11 100 - 11 - 3.6/3295=2 QA GLY 106 + QD2 LEU 93 OK 11 99 - 11 - 5.3/3295=3, 5.3/3269=2, 8.0/1231=2, 8.0/1342=2 HA PRO 112 + QD2 LEU 93 OK 11 83 - 13 - 3.6/3753=1, 3.6/3775=1, 4.8/3737=1 HA LEU 89 - QD2 LEU 393 poor 8 73 - 11 - 3.6/1147=3, 2935/7.2=3 HA LEU 89 - QD2 LEU 93 poor 8 73 - 11 - 3.6/1147=3, 2935/7.5=2 HA ALA 115 - QD2 LEU 393 poor 8 76 - 10 - 2.9/3293=2, 2.1/3253=1, ~3299=1 HA ALA 115 - QD2 LEU 93 lone 7 76 - 10 - 2.9/3293=2, 2.1/3253=1, ~3299=1 QA GLY 121 - QD2 LEU 393 lone 4 89 - 5 - QA GLY 121 - QD2 LEU 93 lone 4 89 - 4 - HA GLN 82 - QD2 LEU 393 lone 4 99 - 4 - HA GLN 82 - QD2 LEU 93 lone 4 99 - 4 - QA GLY 127 - QD2 LEU 393 lone 2 99 - 2 - QA GLY 127 - QD2 LEU 93 lone 2 99 - 2 - Peak 3279 from c13no.peaks (3.97, 0.93, 26.01 ppm; 3.79 A): 8 out of 28 assignments used, quality = 0.91: HA PHE 92 + QD1 LEU 93 OK 34 83 - 41 - 6.7=18, 3.6/766=6, 3.7/3296=4, 5.4/877=3...(9) HA GLN 91 + QD1 LEU 393 OK 30 100 - 31 - 3220/3.9=4, 1861/4.9=4, 3278/2.1=3, 1863/4.7=3...(14) HA PHE 92 + QD1 LEU 393 OK 30 83 - 36 - 3.6/766=5, 3.7/3296=4, 5.4/390=3, 435/4.9=3...(15) HA GLN 91 + QD1 LEU 93 OK 25 100 - 25 - 3220/3.9=4, 1861/5.0=3, 1863/4.7=3, 3278/2.1=3...(11) HA GLN 105 + QD1 LEU 393 OK 24 100 - 24 - 3.0/3301=5, 5.2/3297=4, 3.3/3273=4, ~3295=3...(7) HA GLN 105 + QD1 LEU 93 OK 24 100 - 24 - 3.0/3301=5, 5.2/3297=4, 3.3/3273=4, ~3295=3...(7) HA ARG 46 + QD1 LEU 393 OK 19 99 - 19 - 3.0/668=2, 3278/2.1=2, 5.8/3270=2, 51/3.1=1...(9) HA ARG 46 + QD1 LEU 93 OK 19 99 - 19 - 3.0/668=2, 5.8/3270=2, 3278/2.1=2, 51/3.1=1...(9) HA GLN 71 - QD1 LEU 393 OK 17 99 - 17 - 5.4/3275=5, 5.7/3299=3, 3278/2.1=2, 3.9/2618=1 HA GLN 71 - QD1 LEU 93 OK 17 99 - 17 - 5.4/3275=5, 5.7/3299=3, 3278/2.1=1, 3.9/2618=1 HD2 PRO 75 - QD1 LEU 393 OK 11 65 - 17 - 1.8/2681=3, 2.2/3272=2, 4.8/999=1, 3.8/3287=1 HD2 PRO 75 - QD1 LEU 93 OK 11 65 - 17 - 1.8/2681=3, 2.2/3272=2, 4.8/999=1, 3.8/3287=1 HA GLN 59 - QD1 LEU 393 OK 10 89 - 12 - 3.6/3301=3, 3278/2.1=1, 4.9/3273=1 HA PRO 112 - QD1 LEU 393 OK 10 99 - 10 - 3278/2.1=1 HA GLN 59 - QD1 LEU 93 poor 10 89 - 11 - 3.6/3301=2, 3278/2.1=1 QA GLY 106 - QD1 LEU 393 poor 10 81 - 12 - 5.3/3301=3, 5.3/3273=2, 8.0/3297=2, 3278/2.1=1 HA PRO 112 - QD1 LEU 93 lone 10 99 - 10 - 3278/2.1=1 QA GLY 106 - QD1 LEU 93 poor 10 81 - 12 - 5.3/3301=3, 5.3/3273=2, 8.0/3297=2, 3278/2.1=1 QA GLY 121 - QD1 LEU 393 lone 5 100 - 5 - QA GLY 121 - QD1 LEU 93 lone 5 100 - 4 - HA GLN 82 - QD1 LEU 393 lone 4 83 - 4 - HA GLN 82 - QD1 LEU 93 lone 3 83 - 4 - HB3 SER 111 - QD1 LEU 393 lone 3 81 - 4 - ~3737=1 HB3 SER 111 - QD1 LEU 93 lone 3 81 - 4 - ~3737=1 QA GLY 127 - QD1 LEU 393 lone 2 100 - 2 - QA GLY 127 - QD1 LEU 93 lone 2 100 - 2 - HB3 SER 79 - QD1 LEU 393 lone 2 73 - 2 - 4.0/3301=1 HB3 SER 79 - QD1 LEU 93 lone 2 73 - 2 - 4.0/3301=1 Peak 3280 from c13no.peaks (7.77, 1.93, 41.68 ppm; 4.41 A): 2 out of 10 assignments used, quality = 0.99: H GLY 94 + HB2 LEU 93 OK 96 100 - 96 - 4.6=86, 1178/1.8=15, 438/4.0=10, 1180/3.1=10...(23) H GLY 94 + HB2 LEU 393 OK 80 100 - 81 - 1178/1.8=13, 1176=11, 438/4.0=9, 1180/3.1=9...(33) H ALA 61 - HB2 LEU 393 OK 21 90 - 23 - 438/4.0=3, 3283/1.8=3, 3298/3.1=3, 3292/3.1=3...(7) H ALA 61 - HB2 LEU 93 OK 18 90 - 20 - 438/4.0=3, 3283/1.8=3, 3298/3.1=3, 3292/3.1=3...(6) H VAL 77 - HB2 LEU 393 OK 14 99 - 14 - 3283/1.8=2, 3298/3.1=2, 3292/3.1=1, 1017/3.0=1 H ALA 117 - HB2 LEU 393 OK 13 95 - 14 - 1293=2, 3283/1.8=1, 438/4.0=1, 3298/3.1=1...(6) H GLU 90 - HB2 LEU 393 OK 13 68 - 20 - 1147/3.1=3, 406/7.2=3, 1148/3.1=3, 1866/3.0=2 H GLU 90 - HB2 LEU 93 OK 13 68 - 19 - 406/6.7=4, 1147/3.1=3, 1148/3.1=3, 3.0/3277=2 H VAL 77 - HB2 LEU 93 OK 13 99 - 13 - 3283/1.8=2, 3298/3.1=2, 3292/3.1=1, 1017/3.0=1 H ALA 117 - HB2 LEU 93 OK 12 95 - 13 - 1293=2, 438/4.0=1, 3283/1.8=1 Peak 3281 from c13no.peaks (8.13, 1.93, 41.68 ppm; 4.01 A): 2 out of 10 assignments used, quality = 1.00: H LEU 93 + HB2 LEU 93 OK 99 100 - 99 - 4.0=98, 3282/1.8=13, 3285/3.0=9, 767/3.1=8...(23) H LEU 93 + HB2 LEU 393 OK 79 100 - 79 - 3282/1.8=11, 3285/3.0=8, 3.0/388=8, 4.0/3257=8...(35) H LEU 62 - HB2 LEU 393 OK 32 93 - 34 - 3282/1.8=3, 3294/3.1=3, 3300/3.1=3, 1867/3.0=3...(13) H LEU 62 - HB2 LEU 93 OK 29 93 - 31 - 3282/1.8=3, 3300/3.1=3, 1867/2.9=3, 3294/3.1=3...(12) H GLN 64 - HB2 LEU 393 OK 26 100 - 26 - 3282/1.8=3, 3300/3.1=2, 3294/3.1=2, 1867/3.0=2...(9) H GLN 64 - HB2 LEU 93 OK 24 100 - 24 - 3282/1.8=3, 3300/3.1=2, 3294/3.1=2, 1867/2.9=2...(7) H LEU 45 - HB2 LEU 393 OK 21 76 - 27 - 684=3, 2.9/392=2, 4.0/3257=2, 1867/3.0=2...(11) H LEU 45 - HB2 LEU 93 OK 20 76 - 27 - 684=3, 2.9/392=2, 4.0/3257=2, 1867/2.9=2...(10) HE1 HIS 51 - HB2 LEU 393 lone 6 73 - 9 - 259/3.0=1, 3282/1.8=1 HE1 HIS 51 - HB2 LEU 93 lone 6 73 - 8 - 259/3.0=1 Peak 3282 from c13no.peaks (8.14, 1.37, 41.68 ppm; 3.83 A): 2 out of 8 assignments used, quality = 0.98: H LEU 93 + HB3 LEU 93 OK 92 99 - 94 - 4.0=85, 3281/1.8=10, 3285/3.0=8, 767/3.1=7...(19) H LEU 93 + HB3 LEU 393 OK 75 99 - 76 - 765=12, 3285/3.0=8, 3281/1.8=8, 3.0/875=8...(31) H LEU 62 - HB3 LEU 393 OK 24 78 - 31 - 3281/1.8=3, 3294/3.1=3, 3300/3.1=3, 1867/3.0=2...(14) H LEU 62 - HB3 LEU 93 OK 22 78 - 28 - 3281/1.8=3, 3294/3.1=2, 3300/3.1=2, 1867/2.9=2...(10) H GLN 64 - HB3 LEU 393 OK 22 95 - 23 - 3281/1.8=3, 3300/3.1=2, 3285/3.0=2, 3294/3.1=2...(9) H GLN 64 - HB3 LEU 93 OK 21 95 - 22 - 3281/1.8=2, 3300/3.1=2, 3285/3.0=2, 3294/3.1=2...(7) HE1 HIS 51 - HB3 LEU 393 lone 7 90 - 8 - 259/3.0=2 HE1 HIS 51 - HB3 LEU 93 lone 7 90 - 7 - 259/3.0=1 Peak 3283 from c13no.peaks (7.78, 1.37, 41.68 ppm; 4.30 A): 2 out of 10 assignments used, quality = 0.98: H GLY 94 + HB3 LEU 93 OK 93 99 - 93 - 4.6=80, 1176/1.8=13, 438/4.0=10, 1180/3.1=10...(23) H GLY 94 + HB3 LEU 393 OK 79 99 - 79 - 1178=15, 1176/1.8=11, 438/4.0=9, 1180/3.1=8...(29) H ALA 61 - HB3 LEU 393 OK 21 99 - 22 - 438/4.0=3, 3298/3.1=3, 3292/3.1=3, 3280/1.8=3...(9) H ALA 61 - HB3 LEU 93 OK 19 99 - 19 - 438/4.0=3, 3298/3.1=3, 3292/3.1=3, 3280/1.8=2...(7) H VAL 77 - HB3 LEU 393 OK 12 100 - 12 - 3280/1.8=2, 3298/3.1=2, 3292/3.1=1, 1017/3.0=1 H VAL 77 - HB3 LEU 93 OK 11 100 - 11 - 3280/1.8=2, 3298/3.1=1, 3292/3.1=1, 1017/3.0=1 H ALA 117 - HB3 LEU 393 lone 8 81 - 10 - 3280/1.8=2, 438/4.0=1, 3298/3.1=1, 3292/3.1=1 H ALA 117 - HB3 LEU 93 lone 7 81 - 9 - 3280/1.8=1, 438/4.0=1 H ARG 123 - HB3 LEU 393 lone 2 76 - 2 - H ARG 123 - HB3 LEU 93 lone 2 76 - 2 - Peak 3284 from c13no.peaks (6.94, 2.00, 27.63 ppm; 4.60 A): 6 out of 12 assignments used, quality = 0.95: QD PHE 92 + HG LEU 393 OK 55 83 - 66 - 3289/2.1=11, ~3290=11, 3296/2.1=8, 4.5/3285=8...(25) QD PHE 92 + HG LEU 93 OK 55 83 - 66 - 7.6=22, ~3290=11, 3289/2.1=11, 3296/2.1=8...(17) H LEU 96 + HG LEU 393 OK 43 100 - 43 - 3289/2.1=8, 4.8/3265=8, 3296/2.1=6, 1864/4.3=5...(14) H LEU 96 + HG LEU 93 OK 42 100 - 42 - 4.8/3265=7, 3289/2.1=7, 3296/2.1=6, 1864/4.3=5...(12) HE22 GLN 59 + HG LEU 393 OK 12 73 - 17 - 3289/2.1=3, 3296/2.1=3, ~3291=2, 1864/4.3=2...(6) HE22 GLN 59 + HG LEU 93 OK 12 73 - 16 - 3289/2.1=3, 3296/2.1=2, ~3291=2, 1864/4.3=2...(6) QD PHE 92 - QG PRO 75 poor 9 77 - 12 - 4.5/3285=1 QD PHE 92 - QG PRO 375 poor 9 77 - 12 - 147/8.1=1, 4.5/3285=1 H LEU 96 - QG PRO 75 lone 6 97 - 6 - 4.8/3265=2 H LEU 96 - QG PRO 375 lone 5 97 - 5 - 4.8/3265=2 HE22 GLN 59 - QG PRO 75 lone 2 68 - 4 - HE22 GLN 59 - QG PRO 375 lone 2 68 - 2 - Peak 3285 from c13no.peaks (8.14, 2.00, 27.63 ppm; 3.72 A): 2 out of 16 assignments used, quality = 0.91: H LEU 93 + HG LEU 93 OK 71 99 - 72 - 5.2=37, 3282/3.0=9, 3.0/389=9, 767/2.1=9...(17) H LEU 93 + HG LEU 393 OK 67 99 - 68 - 3.0/389=8, 767/2.1=8, 3282/3.0=8, 766/2.1=7...(30) H LEU 62 - HG LEU 393 OK 19 78 - 24 - 3294/2.1=3, 3300/2.1=3, 3282/3.0=2, 3281/3.0=2...(7) H LEU 62 - HG LEU 93 OK 18 78 - 23 - 3294/2.1=3, 3300/2.1=3, 3282/3.0=2, 3281/3.0=2...(7) H GLN 64 - HG LEU 393 OK 17 95 - 18 - 3300/2.1=2, 3294/2.1=2, 3282/3.0=2, 3281/3.0=2...(6) H GLN 64 - HG LEU 93 OK 16 95 - 17 - 3300/2.1=2, 3294/2.1=2, 3282/3.0=2, 3281/3.0=2...(6) H LEU 93 - QG PRO 75 OK 11 95 - 11 - 764=1, 3.0/389=1, 4.0/3256=1 H LEU 93 - QG PRO 375 OK 10 95 - 11 - 764=1, 3.0/389=1, 4.0/3256=1 HE1 HIS 51 - HG LEU 393 lone 7 90 - 8 - 259=2 HE1 HIS 51 - HG LEU 93 lone 7 90 - 8 - 259=2 H LEU 62 - QG PRO 75 lone 2 73 - 3 - H LEU 62 - QG PRO 375 lone 2 73 - 3 - H GLN 64 - QG PRO 75 lone 1 90 - 1 - H GLN 64 - QG PRO 375 lone 1 90 - 1 - HE1 HIS 51 - QG PRO 375 lone 1 85 - 1 - HE1 HIS 51 - QG PRO 75 lone 1 85 - 1 - Peak 3286 from c13no.peaks (7.80, 1.99, 27.63 ppm; 4.70 A): 4 out of 16 assignments used, quality = 0.96: H GLY 94 + HG LEU 93 OK 64 73 - 88 - 5.4=64, 3.6/389=11, 1178/3.0=11, 1180/2.1=10...(22) H GLY 94 + HG LEU 393 OK 55 73 - 75 - 3.6/389=10, 1180/2.1=9, 1178/3.0=9, 3298/2.1=8...(29) H VAL 77 + QG PRO 75 OK 53 90 - 58 - 6.8=33, 294/4.8=14, 304/2.2=5, 1017/5.8=5...(9) H VAL 77 + QG PRO 375 OK 48 90 - 53 - 294/4.8=14, 4.5/2719=9, 2757/6.1=5, 2756/5.9=5...(18) H ALA 61 - HG LEU 393 OK 19 95 - 20 - 3298/2.1=3, 3292/2.1=3, 173/4.9=3, 3283/3.0=2...(7) H ALA 61 - HG LEU 93 OK 18 95 - 19 - 3298/2.1=3, 3292/2.1=3, 173/5.2=2, 3283/3.0=2...(6) H ARG 123 - QG PRO 375 OK 17 99 - 17 - ~2691=1, 2.9/1230=1, ~2690=1, 6.3/2698=1...(7) H ARG 123 - QG PRO 75 OK 17 99 - 17 - ~2691=1, 2.9/1230=1, ~2690=1, 6.3/2698=1...(6) H ALA 61 - QG PRO 75 OK 14 99 - 14 - 307/4.8=2, 2756/5.8=2, 2757/6.0=1 H ALA 61 - QG PRO 375 OK 13 99 - 13 - 307/4.8=2, 2756/5.9=2, 2757/6.1=1 H VAL 77 - HG LEU 393 OK 12 85 - 14 - 3298/2.1=2, 3292/2.1=2, 1017=1, 3283/3.0=1 H VAL 77 - HG LEU 93 OK 12 85 - 14 - 3298/2.1=2, 3292/2.1=1, 1017=1, 3283/3.0=1 H GLY 94 - QG PRO 75 OK 11 78 - 14 - 3.6/389=2, 4.6/764=1, 4.6/3256=1, 5.0/3263=1 H GLY 94 - QG PRO 375 OK 11 78 - 14 - 3.6/389=2, 4.6/764=1, 4.6/3256=1, 4.6/394=1 H ARG 123 - HG LEU 393 lone 3 95 - 3 - H ARG 123 - HG LEU 93 lone 2 95 - 3 - Peak 3287 from c13no.peaks (4.10, 0.93, 26.01 ppm; 4.15 A): 0 out of 16 assignments used, low quality = 0.39: HA GLN 64 - QD1 LEU 393 OK 13 87 - 15 - 2.9/3300=3, 6.2/2365=2, ~3294=1, 2345/4.7=1...(9) HA GLN 64 - QD1 LEU 93 OK 12 87 - 14 - 2.9/3300=2, 6.2/2365=2, ~3294=1, ~3285=1...(8) HA ALA 63 - QD1 LEU 393 OK 11 100 - 11 - 3.6/3300=2, 3288/2.1=2, 6.1/3270=1, 6.4/3300=1 HA ALA 63 - QD1 LEU 93 OK 10 100 - 10 - 3.6/3300=2, 3288/2.1=2, 6.1/3270=1, 6.4/3300=1 HA GLU 114 - QD1 LEU 393 lone 8 92 - 8 - 3.6/3299=2, 3288/2.1=2, 4.2/3273=1 HA GLU 114 - QD1 LEU 93 lone 7 92 - 8 - 3.6/3299=2, 3288/2.1=2, 4.2/3273=1 HD2 PRO 58 - QD1 LEU 393 lone 7 97 - 7 - 3.0/3273=2, 3288/2.1=1, ~3269=1 HD2 PRO 58 - QD1 LEU 93 lone 6 97 - 7 - 3.0/3273=2, 3288/2.1=1, ~3269=1 HA ARG 74 - QD1 LEU 393 lone 6 57 - 10 - 3.8/2681=3, 3.0/999=2 HA ARG 74 - QD1 LEU 93 lone 6 57 - 10 - 3.8/2681=3, 3.0/999=2 HA ALA 102 - QD1 LEU 393 lone 4 57 - 7 - 8.8/3301=1, 6.7/3273=1 HA ALA 102 - QD1 LEU 93 lone 4 57 - 7 - 8.8/3301=1, 6.7/3273=1 HA GLU 85 - QD1 LEU 393 lone 4 60 - 6 - HA GLU 85 - QD1 LEU 93 lone 4 60 - 6 - HA TYR 52 - QD1 LEU 393 lone 3 100 - 3 - HA TYR 52 - QD1 LEU 93 lone 3 100 - 3 - Peak 3288 from c13no.peaks (4.09, 0.80, 23.98 ppm; 4.50 A): 6 out of 18 assignments used, quality = 0.72: HA LEU 96 + QD2 LEU 393 OK 33 83 - 40 - 3.8/3318=13, 3.0/3289=7, 3368/4.9=4, ~3284=3...(14) HA LEU 96 + QD2 LEU 93 OK 33 83 - 40 - 3.8/3318=12, 3.0/3289=6, 3368/5.0=4, ~3284=3...(14) HA ALA 63 + QD2 LEU 393 OK 12 92 - 13 - 3287/2.1=3, 3.6/3294=2, 6.1/3266=2, 6.4/3294=2 HA GLU 114 + QD2 LEU 393 OK 12 100 - 12 - 3.6/3293=3, 3287/2.1=2, 4.2/3269=1 HA ALA 63 + QD2 LEU 93 OK 11 92 - 12 - 3287/2.1=3, 3.6/3294=2, 6.1/3266=2, 6.4/3294=1 HA GLU 114 + QD2 LEU 93 OK 11 100 - 11 - 3.6/3293=2, 3287/2.1=2, 4.2/3269=1 HD2 PRO 58 - QD2 LEU 393 lone 10 100 - 10 - 3.0/3269=3, 3287/2.1=2, ~3273=1, 8.4/3295=1 HA LEU 68 - QD2 LEU 393 poor 9 85 - 11 - 6.5/3293=3, 8.3/3276=3, 3.6/3295=3 HA LEU 68 - QD2 LEU 93 poor 9 85 - 11 - 6.5/3293=3, 8.3/3276=3, 3.6/3295=3 HD2 PRO 58 - QD2 LEU 93 lone 9 100 - 9 - 3.0/3269=2, 3287/2.1=2, ~3273=1 HA GLU 85 - QD2 LEU 393 lone 6 95 - 6 - 3032/2.1=1 HA GLU 85 - QD2 LEU 93 lone 5 95 - 6 - 3032/2.1=1 HA TYR 52 - QD2 LEU 393 lone 3 92 - 3 - 3287/2.1=1 HA TYR 52 - QD2 LEU 93 lone 3 92 - 3 - HA3 GLY 39 - QD2 LEU 393 lone 2 73 - 3 - HA3 GLY 39 - QD2 LEU 93 lone 2 73 - 3 - HA ALA 42 - QD2 LEU 393 lone 1 65 - 2 - HA ALA 42 - QD2 LEU 93 lone 1 65 - 2 - Peak 3289 from c13no.peaks (6.93, 0.80, 23.98 ppm; 3.94 A): 6 out of 6 assignments used, quality = 0.95: QD PHE 92 + QD2 LEU 393 OK 58 96 - 61 - 2.2/3290=12, 3296/2.1=6, 3284/2.1=6, 149=5...(26) QD PHE 92 + QD2 LEU 93 OK 56 96 - 59 - 6.9=19, 2.2/3290=13, 3296/2.1=6, 3284/2.1=6...(16) H LEU 96 + QD2 LEU 393 OK 41 100 - 41 - 4.8/3318=7, 3.0/3288=5, 3284/2.1=5, 3296/2.1=4...(16) H LEU 96 + QD2 LEU 93 OK 38 100 - 38 - 4.8/3318=7, 3.0/3288=5, 3284/2.1=4, 3296/2.1=4...(13) HE22 GLN 59 + QD2 LEU 393 OK 15 90 - 16 - 3296/2.1=2, 1.7/3291=2, 1864/3.9=1, 3284/2.1=1...(7) HE22 GLN 59 + QD2 LEU 93 OK 14 90 - 15 - 3296/2.1=2, 1.7/3291=1, 1864/3.9=1, 3284/2.1=1...(7) Peak 3290 from c13no.peaks (7.05, 0.80, 23.98 ppm; 4.42 A): 2 out of 6 assignments used, quality = 0.80: QE PHE 92 + QD2 LEU 93 OK 56 100 - 56 - 8.6=13, 2.2/3289=10, ~3296=6, ~3284=5...(17) QE PHE 92 + QD2 LEU 393 OK 54 100 - 54 - 2.2/3289=11, ~3296=6, 158/3.1=5, ~3284=5...(21) QD PHE 50 - QD2 LEU 393 lone 6 65 - 9 - 80/4.7=2, 278/7.5=2, 3240/6.4=1 QD PHE 50 - QD2 LEU 93 lone 5 65 - 8 - 80/4.7=2, 278/8.0=1, 3240/6.7=1 HD2 HIS 51 - QD2 LEU 393 lone 3 93 - 3 - HD2 HIS 51 - QD2 LEU 93 lone 3 93 - 3 - Peak 3291 from c13no.peaks (7.64, 0.80, 23.98 ppm; 5.25 A): 5 out of 14 assignments used, quality = 0.93: H ALA 95 + QD2 LEU 93 OK 53 78 - 68 - 7.8=31, 423/5.0=12, 6.8/3318=7, 3.6/881=7...(16) H ALA 95 + QD2 LEU 393 OK 51 78 - 66 - 423/4.9=10, 4.7/1180=9, 6.8/3318=7, 4.6/3289=6...(22) HE21 GLN 101 + QD2 LEU 393 OK 39 92 - 42 - 1199/3.1=7, 431/4.9=4, 3.4/3269=4, 3303/6.2=4...(15) HE21 GLN 101 + QD2 LEU 93 OK 37 92 - 40 - 1199/3.1=7, 431/5.0=4, 3.4/3269=4, 3303/6.1=4...(15) HE21 GLN 59 + QD2 LEU 393 OK 25 87 - 28 - 1.7/3289=3, 439/4.7=3, ~3296=2, 6.8/3295=2...(12) HE21 GLN 59 - QD2 LEU 93 OK 23 87 - 26 - 1.7/3289=3, 439/4.7=2, 6.8/3295=2, ~3296=2...(12) H PHE 47 - QD2 LEU 393 OK 19 93 - 20 - 3.6/3278=2, 4.6/669=2, 7.7/3266=2, 4.0/3267=2...(10) H PHE 47 - QD2 LEU 93 OK 19 93 - 20 - 4.6/669=2, 3.6/3278=2, 7.7/3266=2, 4.0/3267=2...(8) H GLY 57 - QD2 LEU 393 OK 13 83 - 15 - 399/6.8=2, 4.8/3288=2, 439/4.7=1, 7.2/3269=1 H GLY 57 - QD2 LEU 93 OK 11 83 - 14 - 399/6.9=2, 4.8/3288=2, 439/4.7=1, 7.2/3269=1 H LEU 122 - QD2 LEU 393 lone 8 98 - 8 - 4.6/3293=1 H LEU 122 - QD2 LEU 93 lone 8 98 - 8 - 4.6/3293=1 HE21 GLN 64 - QD2 LEU 393 lone 7 90 - 8 - 188/4.7=2, 6.8/3294=2 HE21 GLN 64 - QD2 LEU 93 lone 7 90 - 8 - 188/4.7=2, 6.8/3294=1 Peak 3292 from c13no.peaks (7.78, 0.80, 23.98 ppm; 4.72 A): 2 out of 10 assignments used, quality = 0.99: H GLY 94 + QD2 LEU 93 OK 96 99 - 96 - 5.0=85, 1178/3.1=13, 3298/2.1=13, 3.6/391=13...(27) H GLY 94 + QD2 LEU 393 OK 84 99 - 85 - 1180=14, 3.6/391=12, 1178/3.1=11, 3298/2.1=11...(32) H ALA 61 - QD2 LEU 393 OK 31 99 - 31 - 3298/2.1=4, 438/4.7=3, 4.6/3295=3, 3283/3.1=3...(13) H ALA 61 - QD2 LEU 93 OK 28 99 - 29 - 3298/2.1=4, 438/4.7=3, 4.6/3295=3, 4.6/3294=3...(13) H VAL 77 - QD2 LEU 393 OK 16 100 - 15 - 3298/2.1=2, 3283/3.1=2, 3280/3.1=2, 1017/2.1=2 H VAL 77 - QD2 LEU 93 OK 14 100 - 14 - 3298/2.1=2, 3283/3.1=2, 3280/3.1=1, 1017/2.1=1 H ALA 117 - QD2 LEU 393 OK 11 81 - 14 - 3280/3.1=2, 3298/2.1=1, 438/4.7=1, 3283/3.1=1...(6) H ALA 117 - QD2 LEU 93 poor 10 81 - 12 - 3280/3.1=1, 3298/2.1=1, 438/4.7=1 H ARG 123 - QD2 LEU 393 lone 3 76 - 4 - H ARG 123 - QD2 LEU 93 lone 3 76 - 4 - Peak 3293 from c13no.peaks (7.96, 0.80, 23.98 ppm; 4.70 A): 6 out of 12 assignments used, quality = 0.83: H ARG 70 + QD2 LEU 393 OK 40 100 - 40 - 2.9/3276=14, ~3275=9, 3299/2.1=8, 989/2.1=3...(10) H ARG 70 + QD2 LEU 93 OK 40 100 - 40 - 2.9/3276=14, ~3275=9, 3299/2.1=8, 989/2.1=3...(11) H VAL 104 + QD2 LEU 393 OK 18 99 - 18 - 4.7/3295=5, 3299/2.1=3, 7.3/3269=2, 725/3318=2...(6) H VAL 104 + QD2 LEU 93 OK 18 99 - 18 - 4.7/3295=5, 3299/2.1=3, 7.3/3269=2, 725/3318=2...(6) H ALA 115 + QD2 LEU 393 OK 16 97 - 17 - 3299/2.1=3, 3.6/3288=2, 2.9/3253=2, 2.9/3278=1...(6) H ALA 115 + QD2 LEU 93 OK 16 97 - 16 - 3299/2.1=3, 3.6/3288=2, 2.9/3253=1, 2.9/3278=1...(6) H GLY 121 - QD2 LEU 393 lone 7 99 - 7 - 3299/2.1=1 H GLY 121 - QD2 LEU 93 lone 6 99 - 6 - H GLY 128 - QD2 LEU 393 lone 4 87 - 4 - H GLY 128 - QD2 LEU 93 lone 4 87 - 4 - H GLU 41 - QD2 LEU 93 lone 3 100 - 3 - H GLU 41 - QD2 LEU 393 lone 3 100 - 3 - Peak 3294 from c13no.peaks (8.13, 0.80, 23.98 ppm; 4.03 A): 2 out of 10 assignments used, quality = 0.98: H LEU 93 + QD2 LEU 93 OK 88 100 - 88 - 4.7=63, 3.0/391=12, 3285/2.1=11, 3282/3.1=10...(22) H LEU 93 + QD2 LEU 393 OK 81 100 - 81 - 3.0/391=11, 3285/2.1=10, 767=9, 766/2.1=8...(36) H LEU 62 - QD2 LEU 393 OK 36 93 - 39 - 3300/2.1=4, 2718/2.1=3, 3281/3.1=3, 3282/3.1=3...(17) H LEU 62 - QD2 LEU 93 OK 33 93 - 36 - 3300/2.1=3, 2718/2.1=3, 3281/3.1=2, 3282/3.1=2...(16) H GLN 64 - QD2 LEU 393 OK 26 100 - 27 - 3300/2.1=3, 3285/2.1=3, 3282/3.1=2, 3281/3.1=2...(10) H GLN 64 - QD2 LEU 93 OK 24 100 - 25 - 3300/2.1=3, 3285/2.1=2, 3282/3.1=2, 3281/3.1=2...(8) H LEU 45 - QD2 LEU 393 OK 20 76 - 27 - 4.0/3266=3, 4.0/3253=3, 2.9/881=3, 3300/2.1=2...(11) H LEU 45 - QD2 LEU 93 OK 20 76 - 26 - 4.0/3266=3, 4.0/3253=3, 2.9/881=3, 3300/2.1=2...(11) HE1 HIS 51 - QD2 LEU 393 lone 7 73 - 9 - 259/2.1=2 HE1 HIS 51 - QD2 LEU 93 lone 6 73 - 8 - 259/2.1=2 Peak 3295 from c13no.peaks (8.57, 0.80, 23.98 ppm; 4.81 A): 6 out of 10 assignments used, quality = 0.81: H GLN 105 + QD2 LEU 393 OK 34 98 - 35 - 3301/2.1=7, 6.6/1231=6, 6.6/1342=5, 4.2/3269=4...(11) H GLN 105 + QD2 LEU 93 OK 33 98 - 34 - 3301/2.1=7, 6.6/1231=6, 6.6/1342=5, 4.2/3269=4...(11) H GLU 60 + QD2 LEU 393 OK 21 97 - 22 - 3301/2.1=4, 4.6/3292=3, 3.6/3278=2, 862/2.1=2...(11) H GLU 60 + QD2 LEU 93 OK 20 97 - 20 - 3301/2.1=4, 4.6/3292=2, 3.6/3278=2, 862/2.1=1...(9) H CYS 69 + QD2 LEU 393 OK 16 83 - 20 - 6.5/3276=6, 4.7/3293=6, ~2555=3, 3.6/3288=2 H CYS 69 + QD2 LEU 93 OK 16 83 - 20 - 6.5/3276=6, 4.7/3293=6, ~2555=3, 3.6/3288=2 H SER 79 - QD2 LEU 393 lone 4 68 - 6 - 3301/2.1=2 H SER 79 - QD2 LEU 93 lone 4 68 - 6 - 3301/2.1=2 H GLY 39 - QD2 LEU 393 lone 3 97 - 4 - H GLY 39 - QD2 LEU 93 lone 3 97 - 4 - Peak 3296 from c13no.peaks (6.93, 0.93, 26.01 ppm; 4.86 A): 4 out of 6 assignments used, quality = 0.98: QD PHE 92 + QD1 LEU 93 OK 73 96 - 76 - 6.9=35, ~3290=13, 3289/2.1=12, 3284/2.1=9...(18) QD PHE 92 + QD1 LEU 393 OK 72 96 - 76 - ~3290=12, 3289/2.1=12, 3284/2.1=9, 1864/3.9=7...(30) H LEU 96 + QD1 LEU 393 OK 51 100 - 51 - 3289/2.1=9, 3284/2.1=7, 1864/3.9=7, 432/4.9=5...(19) H LEU 96 + QD1 LEU 93 OK 48 100 - 48 - 3289/2.1=8, 3284/2.1=6, 1864/3.9=6, 432/5.0=5...(17) HE22 GLN 59 - QD1 LEU 393 OK 21 90 - 24 - 3289/2.1=3, 6.8/3301=2, 1864/3.9=2, ~3291=2...(9) HE22 GLN 59 - QD1 LEU 93 OK 20 90 - 22 - 3289/2.1=3, 6.8/3301=2, 1864/3.9=2, 440/4.7=2...(9) Peak 3297 from c13no.peaks (7.25, 0.93, 26.01 ppm; 5.24 A): 4 out of 4 assignments used, quality = 0.83: HE21 GLN 105 + QD1 LEU 393 OK 49 99 - 50 - 1342/2.1=14, ~1231=12, 1224=8, 1.7/1230=7...(9) HE21 GLN 105 + QD1 LEU 93 OK 49 99 - 49 - 1342/2.1=14, ~1231=12, 1224=8, 1.7/1230=7...(9) QD PHE 47 + QD1 LEU 393 OK 19 99 - 20 - 3.8/293=3, 6.8/668=2, 2.2/317=2, ~313=2...(8) QD PHE 47 + QD1 LEU 93 OK 19 99 - 19 - 3.8/293=3, 6.8/668=2, 2.2/317=2, ~313=2...(7) Peak 3298 from c13no.peaks (7.78, 0.93, 26.01 ppm; 4.62 A): 2 out of 10 assignments used, quality = 0.99: H GLY 94 + QD1 LEU 93 OK 93 99 - 94 - 5.0=79, 1180/2.1=13, 1178/3.1=13, 1176/3.1=11...(24) H GLY 94 + QD1 LEU 393 OK 80 99 - 80 - 1180/2.1=11, 1178/3.1=11, 1176/3.1=9, 438/4.7=9...(30) H ALA 61 - QD1 LEU 393 OK 29 99 - 30 - 3292/2.1=4, 4.6/3301=3, 438/4.7=3, 3283/3.1=3...(12) H ALA 61 - QD1 LEU 93 OK 27 99 - 27 - 3292/2.1=3, 4.6/3301=3, 438/4.7=3, 4.6/3300=3...(12) H VAL 77 - QD1 LEU 393 OK 17 100 - 16 - 3292/2.1=2, 3283/3.1=2, 3280/3.1=2, 1017/2.1=1...(6) H VAL 77 - QD1 LEU 93 OK 15 100 - 15 - 3292/2.1=2, 3283/3.1=2, 1017/2.1=1, 3280/3.1=1...(6) H ALA 117 - QD1 LEU 393 OK 11 81 - 14 - 3280/3.1=1, 3292/2.1=1, 438/4.7=1, 3283/3.1=1 H ALA 117 - QD1 LEU 93 OK 10 81 - 12 - 3280/3.1=1, 3292/2.1=1, 438/4.7=1 H ARG 123 - QD1 LEU 393 lone 3 76 - 3 - H ARG 123 - QD1 LEU 93 lone 2 76 - 3 - Peak 3299 from c13no.peaks (7.95, 0.93, 26.01 ppm; 5.03 A): 6 out of 12 assignments used, quality = 0.89: H ARG 70 + QD1 LEU 393 OK 50 96 - 53 - 2.9/3275=15, ~3276=10, 3293/2.1=9, 991=6...(15) H ARG 70 + QD1 LEU 93 OK 50 96 - 53 - 2.9/3275=15, ~3276=10, 3293/2.1=9, 991=6...(15) H ALA 115 + QD1 LEU 393 OK 19 100 - 19 - 3293/2.1=4, 3.6/3287=3, 2.9/3252=2, 5.2/3273=1...(6) H ALA 115 + QD1 LEU 93 OK 19 100 - 18 - 3293/2.1=4, 3.6/3287=3, 2.9/3252=1, 5.2/3273=1...(6) H VAL 104 + QD1 LEU 393 OK 18 90 - 20 - 4.7/3301=6, 3293/2.1=4, 7.3/3273=2, 6.5/3279=1 H VAL 104 + QD1 LEU 93 OK 18 90 - 20 - 4.7/3301=6, 3293/2.1=4, 7.3/3273=2, 6.5/3279=1 H GLY 121 - QD1 LEU 393 lone 6 90 - 7 - 3293/2.1=2 H GLY 121 - QD1 LEU 93 lone 6 90 - 7 - 3293/2.1=1 H GLY 128 - QD1 LEU 393 lone 5 97 - 5 - 288/3.9=1 H GLY 128 - QD1 LEU 93 lone 5 97 - 5 - H GLU 41 - QD1 LEU 93 lone 3 95 - 3 - H GLU 41 - QD1 LEU 393 lone 3 95 - 3 - Peak 3300 from c13no.peaks (8.13, 0.93, 26.01 ppm; 4.17 A): 2 out of 10 assignments used, quality = 0.98: H LEU 93 + QD1 LEU 93 OK 91 100 - 91 - 4.7=69, 3285/2.1=11, 3282/3.1=11, 4.0/3271=10...(20) H LEU 93 + QD1 LEU 393 OK 82 100 - 82 - 3285/2.1=10, 766=10, 767/2.1=9, 3282/3.1=9...(33) H LEU 62 - QD1 LEU 393 OK 40 93 - 43 - 3294/2.1=4, 886=3, 2718/2.1=3, 3281/3.1=3...(19) H LEU 62 - QD1 LEU 93 OK 37 93 - 40 - 3294/2.1=4, 886=3, 2718/2.1=3, 3281/3.1=3...(19) H GLN 64 - QD1 LEU 393 OK 31 100 - 32 - 2.9/3287=4, 3294/2.1=3, 3.6/3287=3, 3285/2.1=3...(12) H GLN 64 - QD1 LEU 93 OK 29 100 - 29 - 2.9/3287=4, 3294/2.1=3, 3.6/3287=3, 3285/2.1=3...(11) H LEU 45 - QD1 LEU 393 OK 21 76 - 28 - 4.0/3270=4, 4.0/3252=3, 2.9/877=3, 3294/2.1=2...(13) H LEU 45 - QD1 LEU 93 OK 21 76 - 27 - 4.0/3270=4, 4.0/3252=3, 2.9/877=2, 3294/2.1=2...(13) HE1 HIS 51 - QD1 LEU 393 lone 7 73 - 9 - 259/2.1=2 HE1 HIS 51 - QD1 LEU 93 lone 6 73 - 8 - 259/2.1=2 Peak 3301 from c13no.peaks (8.55, 0.93, 26.01 ppm; 5.09 A): 4 out of 8 assignments used, quality = 0.55: H GLN 105 + QD1 LEU 393 OK 23 71 - 32 - 3295/2.1=7, 6.6/3297=6, 4.2/3273=5, 3.0/3279=3...(8) H GLN 105 + QD1 LEU 93 OK 22 71 - 31 - 3295/2.1=7, 6.6/3297=6, 4.2/3273=5, 3.0/3279=3...(8) H GLU 60 + QD1 LEU 393 OK 14 68 - 20 - 3295/2.1=5, 4.6/3298=3, 7.6/3300=2, 4.8/3273=1...(10) H GLU 60 + QD1 LEU 93 OK 13 68 - 19 - 3295/2.1=4, 4.6/3298=3, 7.6/886=1, 4.8/3273=1...(9) H SER 79 - QD1 LEU 393 lone 7 97 - 7 - 325/6.8=1 H SER 79 - QD1 LEU 93 lone 7 97 - 7 - 325/6.9=1 H GLY 39 - QD1 LEU 393 lone 2 68 - 3 - H GLY 39 - QD1 LEU 93 lone 2 68 - 3 - Peak 3302 from c13no.peaks (6.72, 3.76, 46.54 ppm; 4.51 A): 4 out of 6 assignments used, quality = 0.82: HE22 GLN 101 + HA3 GLY 394 OK 50 99 - 51 - 1.7/3303=8, 456/1.8=7, 456=7, 433/2.9=7...(14) HE22 GLN 101 + HA3 GLY 94 OK 49 99 - 50 - 1.7/3303=7, 456/1.8=7, 456=7, 433/3.0=7...(15) HE22 GLN 105 + HA3 GLY 394 OK 15 71 - 22 - 433/2.9=4, 1231/6.2=4, 521=4, 447/3.6=3...(7) HE22 GLN 105 + HA3 GLY 94 OK 15 71 - 21 - 433/3.0=4, 1231/6.1=4, 521=4, 447/3.6=3...(7) HE22 GLN 71 - HA3 GLY 394 lone 2 100 - 2 - HE22 GLN 71 - HA3 GLY 94 lone 2 100 - 2 - Peak 3303 from c13no.peaks (7.63, 3.76, 46.54 ppm; 3.75 A): 4 out of 14 assignments used, quality = 0.99: H ALA 95 + HA3 GLY 94 OK 93 93 - 100 - 3.6=100 H ALA 95 + HA3 GLY 394 OK 52 93 - 56 - 423/2.9=11, 450=6, 4.7/3304=5, 1111/4.9=5...(21) HE21 GLN 101 + HA3 GLY 394 OK 48 99 - 49 - 1.7/3302=10, 455=7, ~3306=7, 455/1.8=6...(16) HE21 GLN 101 + HA3 GLY 94 OK 47 99 - 48 - 1.7/3302=10, 455=7, ~3306=7, 455/1.8=6...(16) HE21 GLN 59 - HA3 GLY 394 OK 15 97 - 15 - 843/1.8=3, 431/2.9=2, ~866=1, ~432=1 HE21 GLN 59 - HA3 GLY 94 OK 15 97 - 15 - 843/1.8=3, 431/3.0=2, ~866=1, ~432=1 H GLY 57 - HA3 GLY 394 lone 5 96 - 5 - H PHE 47 - HA3 GLY 394 lone 5 78 - 6 - H GLY 57 - HA3 GLY 94 lone 5 96 - 5 - H PHE 47 - HA3 GLY 94 lone 5 78 - 6 - H LEU 122 - HA3 GLY 394 lone 2 89 - 3 - H LEU 122 - HA3 GLY 94 lone 2 89 - 3 - HE21 GLN 64 - HA3 GLY 394 lone 2 73 - 3 - HE21 GLN 64 - HA3 GLY 94 lone 2 73 - 3 - Peak 3304 from c13no.peaks (7.78, 3.76, 46.54 ppm; 3.55 A): 2 out of 10 assignments used, quality = 1.00: H GLY 94 + HA3 GLY 94 OK 99 99 - 100 - 3.0=100 H GLY 94 + HA3 GLY 394 OK 56 99 - 57 - 423/3.6=9, 436=5, 3.0/943=5, 434/4.9=4...(27) H ALA 61 - HA3 GLY 394 OK 11 99 - 11 - 423/3.6=1, 4.6/3305=1, 438/5.9=1 H ALA 61 - HA3 GLY 94 OK 10 99 - 10 - 423/3.6=1, 4.6/3305=1, 438/5.9=1 H VAL 77 - HA3 GLY 394 lone 5 100 - 5 - H VAL 77 - HA3 GLY 94 lone 5 100 - 5 - H ALA 117 - HA3 GLY 394 lone 4 81 - 5 - H ALA 117 - HA3 GLY 94 lone 4 81 - 5 - H ARG 123 - HA3 GLY 394 lone 1 76 - 1 - H ARG 123 - HA3 GLY 94 lone 1 76 - 1 - Peak 3305 from c13no.peaks (8.14, 3.76, 46.54 ppm; 4.95 A): 2 out of 8 assignments used, quality = 0.96: H LEU 93 + HA3 GLY 94 OK 84 99 - 85 - 5.9=59, 438/3.0=15, 3282/6.2=7, 439/3.6=7...(20) H LEU 93 + HA3 GLY 394 OK 77 99 - 78 - 438/2.9=13, 4.6/3304=9, 443=8, 439/3.6=6...(32) H LEU 62 - HA3 GLY 394 OK 27 78 - 34 - 422/2.9=4, 1867/5.3=2, 878/1.8=2, 3300/6.2=2...(15) H LEU 62 - HA3 GLY 94 OK 26 78 - 33 - 177/3.0=4, 1867/5.3=2, 878/1.8=2, 3300/6.1=2...(14) H GLN 64 - HA3 GLY 394 OK 22 95 - 23 - 422/2.9=3, 1726/4.9=2, 3282/5.9=2, 1867/5.3=2...(9) H GLN 64 - HA3 GLY 94 OK 21 95 - 22 - 422/3.0=3, 1726/4.4=2, 1867/5.3=2, 3282/6.2=2...(8) HE1 HIS 51 - HA3 GLY 394 OK 11 90 - 12 - 1726/4.9=3, 255/1.8=2, 422/2.9=1 HE1 HIS 51 - HA3 GLY 94 OK 10 90 - 11 - 1726/4.4=3, 255/1.8=2, 422/3.0=1 Peak 3306 from c13no.peaks (6.72, 3.79, 46.54 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.83: HE22 GLN 101 + HA2 GLY 394 OK 51 99 - 52 - 1.7/3307=8, 456/1.8=7, 456=7, 433/2.9=7...(15) HE22 GLN 101 + HA2 GLY 94 OK 51 99 - 51 - 1.7/3307=7, 456/1.8=7, 456=7, 433/3.0=7...(15) HE22 GLN 105 + HA2 GLY 394 OK 16 71 - 23 - 433/2.9=4, 521/1.8=4, 1231/6.2=4, 447/3.6=3...(7) HE22 GLN 105 + HA2 GLY 94 OK 16 71 - 23 - 433/3.0=4, 521/1.8=4, 1231/6.1=4, 447/3.6=3...(7) HE22 GLN 71 - HA2 GLY 394 lone 2 100 - 2 - HE22 GLN 71 - HA2 GLY 94 lone 2 100 - 2 - Peak 3307 from c13no.peaks (7.63, 3.79, 46.54 ppm; 3.81 A): 4 out of 14 assignments used, quality = 0.99: H ALA 95 + HA2 GLY 94 OK 93 93 - 100 - 3.6=100 H ALA 95 + HA2 GLY 394 OK 52 93 - 56 - 423/2.9=12, 450/1.8=5, 4.7/3308=5, 1111/4.9=5...(21) HE21 GLN 101 + HA2 GLY 394 OK 49 99 - 50 - 1.7/3306=10, ~3302=8, 455=7, 455/1.8=6...(16) HE21 GLN 101 + HA2 GLY 94 OK 48 99 - 49 - 1.7/3306=10, ~3302=8, 455=7, 455/1.8=6...(17) HE21 GLN 59 - HA2 GLY 394 OK 16 97 - 16 - 843=3, 431/2.9=2, 1.7/866=1, ~432=1 HE21 GLN 59 - HA2 GLY 94 OK 16 97 - 16 - 843=3, 431/3.0=2, 1.7/866=1, ~432=1 H GLY 57 - HA2 GLY 394 lone 6 96 - 6 - H GLY 57 - HA2 GLY 94 lone 5 96 - 5 - H PHE 47 - HA2 GLY 394 lone 4 78 - 6 - H PHE 47 - HA2 GLY 94 lone 4 78 - 5 - H LEU 122 - HA2 GLY 394 lone 3 89 - 3 - HE21 GLN 64 - HA2 GLY 394 lone 3 73 - 4 - H LEU 122 - HA2 GLY 94 lone 3 89 - 3 - HE21 GLN 64 - HA2 GLY 94 lone 3 73 - 3 - Peak 3308 from c13no.peaks (7.79, 3.79, 46.54 ppm; 3.65 A): 2 out of 10 assignments used, quality = 0.97: H GLY 94 + HA2 GLY 94 OK 93 93 - 100 - 3.0=100 H GLY 94 + HA2 GLY 394 OK 50 93 - 54 - 423/3.6=10, 3.0/943=5, 436/1.8=5, 434/4.9=4...(24) H ALA 61 - HA2 GLY 394 OK 11 100 - 11 - 4.6/3309=1, 423/3.6=1, 438/5.9=1 H ALA 61 - HA2 GLY 94 OK 11 100 - 11 - 4.6/3309=1, 423/3.6=1, 438/5.9=1 H VAL 77 - HA2 GLY 394 lone 5 99 - 5 - H VAL 77 - HA2 GLY 94 lone 5 99 - 5 - H ALA 117 - HA2 GLY 394 lone 3 60 - 5 - H ALA 117 - HA2 GLY 94 lone 3 60 - 5 - H ARG 123 - HA2 GLY 394 lone 1 92 - 1 - H ARG 123 - HA2 GLY 94 lone 1 92 - 1 - Peak 3309 from c13no.peaks (8.14, 3.79, 46.54 ppm; 4.90 A): 2 out of 8 assignments used, quality = 0.95: H LEU 93 + HA2 GLY 94 OK 84 99 - 85 - 5.9=57, 438/3.0=14, 443/1.8=8, 3.0/944=7...(19) H LEU 93 + HA2 GLY 394 OK 71 99 - 72 - 438/2.9=13, 4.6/3308=9, 443/1.8=8, 439/3.6=6...(26) H LEU 62 - HA2 GLY 394 OK 29 78 - 37 - 422/2.9=4, 1867/5.3=2, 878=2, 3300/6.2=2...(17) H GLN 64 - HA2 GLY 394 OK 27 95 - 29 - 422/2.9=3, 1726/4.9=2, 3282/5.9=2, 1867/5.3=2...(10) H LEU 62 - HA2 GLY 94 OK 27 78 - 35 - 177/3.0=4, 1867/5.3=2, 878=2, 3300/6.1=2...(15) H GLN 64 - HA2 GLY 94 OK 26 95 - 27 - 422/3.0=3, 1726/4.4=2, 1867/5.3=2, 3282/6.2=2...(10) HE1 HIS 51 - HA2 GLY 394 OK 11 90 - 12 - 1726/4.9=3, 255=2, 422/2.9=1 HE1 HIS 51 - HA2 GLY 94 OK 10 90 - 11 - 1726/4.4=3, 255=2, 422/3.0=1 Peak 3310 from c13no.peaks (1.87, 1.61, 20.52 ppm; 3.71 A): 8 out of 14 assignments used, quality = 0.92: HG LEU 96 + QB ALA 395 OK 56 99 - 57 - 2.1/3311=14, 1185/3.6=10, ~1112=6, 932/5.8=6...(21) HG LEU 96 + QB ALA 95 OK 52 99 - 53 - 6.4=20, 2.1/3311=14, 1185/3.6=8, ~1112=6...(14) HG2 GLN 91 + QB ALA 395 OK 18 63 - 29 - 3.5/1719=11, 4.9/1728=6, 3.5/1064=6, 6.8/1716=2 QB ARG 66 + QB ALA 395 OK 18 100 - 19 - 5.8/1711=4, 5.8/1712=3, 1185/3.6=2, 187=1 HG2 GLN 91 + QB ALA 95 OK 18 63 - 29 - 3.5/1719=11, 3.5/1064=6, 4.9/1728=6, 6.8/1716=2 QB ARG 66 + QB ALA 95 OK 18 100 - 18 - 5.8/1711=4, 5.8/1712=3, 1185/3.6=2, 187=1 QB ALA 61 + QB ALA 395 OK 11 65 - 17 - 1667/1723=2, 2.9/1725=1, 1185/3.6=1, 3.6/1726=1 QB ALA 61 + QB ALA 95 OK 11 65 - 16 - 1667/1723=2, 2.9/1725=1, 1185/3.6=1, 3.6/1726=1 HB2 LYS 80 - QB ALA 395 lone 7 99 - 7 - 288=1 HB2 LYS 80 - QB ALA 95 lone 7 99 - 7 - 288=1 HB3 PRO 109 - QB ALA 395 lone 3 83 - 3 - HB3 PRO 109 - QB ALA 95 lone 2 83 - 3 - HB2 LEU 122 - QB ALA 395 lone 2 87 - 2 - HB2 LEU 122 - QB ALA 95 lone 2 87 - 2 - Peak 3311 from c13no.peaks (-0.07, 1.61, 20.52 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.97: QD2 LEU 96 + QB ALA 95 OK 83 100 - 84 - 5.6=45, 1189/3.6=15, 1112/2.9=13, 2.1/3310=10...(27) QD2 LEU 96 + QB ALA 395 OK 82 100 - 82 - 1189/3.6=15, 1112/2.9=14, 3312/4.9=11, 2.1/3310=11...(33) Peak 3312 from c13no.peaks (-0.07, 4.07, 53.19 ppm; 3.81 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HA LEU 96 OK 99 99 - 100 - 3.8=100 QD2 LEU 96 + HA LEU 396 OK 90 99 - 91 - 931=15, 1189/3.0=14, 3314/4.0=13, 910/3.0=12...(36) Peak 3313 from c13no.peaks (0.55, 1.87, 25.04 ppm; 3.91 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HG LEU 96 OK 99 99 - 100 - 2.1=100 QD1 LEU 96 + HG LEU 396 OK 91 99 - 92 - 3314/2.1=20, 2.1/932=18, 3322=15, ~3314=12...(37) ?HB3 LEU 73 - HG LEU 396 OK 21 77 - 27 - 1742/2.1=5, 905/3.0=4, 911/3.0=4, 1188/5.3=3...(9) ?HB3 LEU 73 - HG LEU 96 OK 20 77 - 26 - 1742/2.1=5, 905/3.0=4, 911/3.0=4, 915/3.7=3...(8) Peak 3314 from c13no.peaks (-0.07, 0.54, 26.34 ppm; 3.16 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + QD1 LEU 96 OK 99 99 - 100 - 2.1=100 QD2 LEU 96 + QD1 LEU 396 OK 89 99 - 90 - 1742=18, 932/2.1=12, 2.1/3313=9, 910/3.1=8...(58) Peak 3316 from c13no.peaks (2.05, 0.92, 41.54 ppm; 4.57 A): 6 out of 20 assignments used, quality = 1.00: HG3 GLN 101 + HB3 LEU 396 OK 87 100 - 87 - 4092/3.1=11, 3.9/3335=10, 4090/1.8=9, 1.8/3333=8...(40) HG3 GLN 101 + HB3 LEU 96 OK 87 100 - 87 - 4092/3.2=11, 3.9/3335=10, 4090/1.8=9, 1.8/3333=8...(39) HB2 GLN 101 + HB3 LEU 396 OK 84 98 - 86 - 3.0/3335=12, ~3509=10, ~3339=10, 3507/3.1=10...(33) HB2 GLN 101 + HB3 LEU 96 OK 84 98 - 86 - 3.0/3335=12, ~3509=10, ~3339=10, 3507/3.2=10...(31) HB3 PRO 97 + HB3 LEU 396 OK 80 95 - 85 - ~3411=9, ~3414=9, ~3413=9, 3400/6.1=8...(38) HB3 PRO 97 + HB3 LEU 96 OK 75 95 - 79 - 6.6=33, ~3411=9, ~3414=8, ~3413=8...(25) QB GLU 99 - HB3 LEU 396 OK 31 100 - 31 - 8.2/3335=4, 5.2/3449=3, 3323/3.1=2, 1747/3.1=2...(17) QB GLU 99 - HB3 LEU 96 OK 29 100 - 29 - 8.2/3335=4, 5.2/3449=3, 3323/3.2=2, 1747/3.2=2...(14) HG LEU 68 - HB3 LEU 396 OK 16 99 - 16 - 4.3/903=1, 1527/1.8=1 HB2 GLU 125 - HB3 LEU 396 OK 16 97 - 16 - 4060/3.1=3, ~4064=2, 4062/3.1=2, ~4065=2 HG LEU 68 - HB3 LEU 96 OK 15 99 - 15 - 4.3/903=1, 1527/1.8=1 HB2 GLU 125 - HB3 LEU 96 OK 15 97 - 15 - 4060/3.2=3, ~4064=2, 4062/3.2=2, ~4065=2 HB3 PRO 58 - HB3 LEU 396 OK 13 65 - 20 - 1.8/3333=2, ~3337=2, ~3324=2, 1747/3.1=1...(6) HB3 PRO 58 - HB3 LEU 96 OK 13 65 - 20 - 1.8/3333=2, ~3337=2, ~3324=2, 1747/3.2=1...(6) QG PRO 38 - HB3 LEU 396 lone 7 100 - 7 - QG PRO 38 - HB3 LEU 96 lone 7 100 - 7 - QG PRO 126 - HB3 LEU 396 lone 4 83 - 5 - QG PRO 126 - HB3 LEU 96 lone 4 83 - 5 - HB2 GLU 41 - HB3 LEU 96 lone 4 100 - 4 - HB2 GLU 41 - HB3 LEU 396 lone 4 100 - 4 - Peak 3317 from c13no.peaks (0.91, 0.54, 26.34 ppm; 2.85 A): 4 out of 18 assignments used, quality = 0.99: HB3 LEU 96 + QD1 LEU 96 OK 81 100 - 81 - 3.2=73, 1743/2.1=6, 3.8/1188=5, 4.8/3376=3...(7) HB3 LEU 96 + QD1 LEU 396 OK 74 100 - 74 - 3.2/3314=9, 1.8/911=7, 908/2.1=7, 905=7...(37) QG2 ILE 100 + QD1 LEU 396 OK 54 90 - 60 - 1609=16, 3465/2.1=11, 2.1/3463=5, ~3464=4...(22) QG2 ILE 100 + QD1 LEU 96 OK 54 90 - 60 - 1609=16, 3465/2.1=11, 2.1/3463=5, ~3464=4...(22) QD1 LEU 93 - QD1 LEU 396 OK 30 85 - 36 - 2.1/3318=10, 3.9/3261=5, 2.1/3265=4, 3.1/3258=4...(12) QD1 LEU 93 - QD1 LEU 96 OK 30 85 - 35 - 2.1/3318=9, 3.9/3261=5, 2.1/3265=4, 3.1/3258=4...(11) QD2 LEU 118 - QD1 LEU 396 OK 16 100 - 16 - 4.9/1314=3, 6.3/3951=2, 6.3/1754=2, 6.2/3947=2 QD2 LEU 118 - QD1 LEU 96 OK 16 100 - 16 - 4.9/1314=3, 6.3/3951=2, 6.3/1754=2, 6.2/3947=2 QD1 LEU 118 - QD1 LEU 96 OK 13 90 - 15 - 4.9/1314=3, 6.3/3951=2, 6.3/1754=2, 6.2/3947=2 QD1 LEU 118 - QD1 LEU 396 OK 13 90 - 15 - 4.9/1314=3, 6.3/3951=2, 6.3/1754=2, 6.2/3947=2 QG1 VAL 88 - QD1 LEU 396 lone 9 98 - 10 - 2.1/3319=2 QG1 VAL 88 - QD1 LEU 96 lone 9 98 - 9 - 2.1/3319=2 QG1 VAL 77 - QD1 LEU 396 lone 3 95 - 3 - QG1 VAL 77 - QD1 LEU 96 lone 3 95 - 3 - ?HB3 LEU 73 - QD1 LEU 396 lone 3 100 - 2 - ?HB3 LEU 73 - QD1 LEU 96 lone 3 100 - 2 - QD2 LEU 86 - QD1 LEU 396 lone 1 68 - 2 - QD2 LEU 86 - QD1 LEU 96 lone 1 68 - 2 - Peak 3318 from c13no.peaks (0.79, 0.54, 26.34 ppm; 3.05 A): 2 out of 10 assignments used, quality = 0.61: QD2 LEU 93 + QD1 LEU 396 OK 38 100 - 39 - 3.9/3261=6, 2.1/3265=5, 3.1/3258=5, 3.1/3320=3...(14) QD2 LEU 93 + QD1 LEU 96 OK 37 100 - 37 - 3.9/3261=6, 2.1/3265=5, 3.1/3258=4, 3.1/3320=3...(14) HG LEU 73 - QD1 LEU 396 lone 8 100 - 8 - ~1742=1 HG LEU 73 - QD1 LEU 96 lone 8 100 - 8 - ~1742=1 ?HB3 LEU 73 - QD1 LEU 396 lone 5 98 - 5 - ?HB3 LEU 73 - QD1 LEU 96 lone 5 98 - 5 - QD1 LEU 45 - QD1 LEU 396 lone 2 65 - 3 - QD1 LEU 45 - QD1 LEU 96 lone 2 65 - 3 - QD1 LEU 89 - QD1 LEU 396 lone 2 76 - 2 - QD1 LEU 89 - QD1 LEU 96 lone 2 76 - 2 - Peak 3319 from c13no.peaks (1.09, 0.54, 26.34 ppm; 3.34 A): 4 out of 6 assignments used, quality = 0.92: QG1 VAL 119 + QD1 LEU 396 OK 69 100 - 69 - 3951=22, 3949/2.1=17, 2.1/1754=13, ~1753=9...(19) QG1 VAL 119 + QD1 LEU 96 OK 68 100 - 69 - 3951=22, 3949/2.1=17, 2.1/1754=13, ~1753=9...(19) QG2 VAL 88 + QD1 LEU 396 OK 10 78 - 13 - 1744/2.1=3 QG2 VAL 88 + QD1 LEU 96 OK 10 78 - 13 - 1744/2.1=3 ?HB3 LEU 73 - QD1 LEU 396 lone 3 99 - 3 - ?HB3 LEU 73 - QD1 LEU 96 lone 3 99 - 3 - Peak 3320 from c13no.peaks (1.40, 0.54, 26.34 ppm; 4.10 A): 7 out of 10 assignments used, quality = 0.91: HB3 LEU 93 + QD1 LEU 396 OK 43 65 - 65 - 2.9/3261=14, 3.1/3318=13, 1.8/3258=11, 3.0/3265=9...(16) HB3 LEU 93 + QD1 LEU 96 OK 42 65 - 64 - 2.9/3261=14, 3.1/3318=13, 1.8/3258=11, 3.0/3265=9...(16) QB ALA 115 + QD1 LEU 396 OK 31 98 - 31 - 1679=11, 1688/165=2, 1688/165=2, 2.9/3356=2...(10) QB ALA 115 + QD1 LEU 96 OK 31 98 - 31 - 1679=11, 1688/165=2, 1688/165=2, 2.9/3356=2...(10) HG LEU 62 + QD1 LEU 396 OK 20 100 - 20 - 5.0/3357=2, 2288/3.1=1, 2282/2.1=1, 180/165=1...(8) HG LEU 62 + QD1 LEU 96 OK 20 100 - 20 - 5.0/3357=2, 2288/3.2=1, 2282/2.1=1, 145/148=1...(8) HB3 LEU 45 + QD1 LEU 396 OK 10 99 - 10 - HB3 LEU 45 - QD1 LEU 96 lone 10 99 - 10 - ?HB3 LEU 73 - QD1 LEU 396 lone 1 77 - 1 - ?HB3 LEU 73 - QD1 LEU 96 lone 1 77 - 1 - Peak 3321 from c13no.peaks (1.55, 0.54, 26.34 ppm; 3.53 A): 2 out of 18 assignments used, quality = 1.00: HB2 LEU 96 + QD1 LEU 96 OK 100 100 - 100 - 3.2=100 HB2 LEU 96 + QD1 LEU 396 OK 90 100 - 90 - 911=14, 3.2/3314=14, 910/2.1=12, 1.8/905=11...(43) HG12 ILE 100 - QD1 LEU 396 OK 41 63 - 66 - 3.2/1609=12, ~3472=10, 2.9/3463=7, ~3465=7...(25) HG12 ILE 100 - QD1 LEU 96 OK 41 63 - 66 - 3.2/1609=12, ~3472=10, 2.9/3463=7, ~3465=7...(24) QB ALA 117 - QD1 LEU 396 OK 12 65 - 18 - 5.9/1314=4, 6.9/3951=3, 6.9/1754=3, 7.5/3947=2...(6) QB ALA 117 - QD1 LEU 96 OK 12 65 - 18 - 5.9/1314=4, 6.9/3951=3, 6.9/1754=3, 7.5/3947=2...(6) QB ALA 63 - QD1 LEU 396 OK 10 100 - 10 - 5.8/3357=1 QB ALA 63 - QD1 LEU 96 lone 10 100 - 10 - 5.8/3357=1 HB3 LEU 122 - QD1 LEU 96 poor 10 83 - 12 - 1879/3947=1, 1879/3947=1 HB3 LEU 122 - QD1 LEU 396 poor 10 83 - 12 - 1879/3947=1, 1879/3947=1 HG3 ARG 70 - QD1 LEU 396 lone 6 81 - 7 - HG3 ARG 70 - QD1 LEU 96 lone 6 81 - 7 - QG ARG 108 - QD1 LEU 96 lone 4 81 - 5 - 6.3/3619=2 QG ARG 108 - QD1 LEU 396 lone 4 81 - 4 - 6.3/3619=2 HB3 ARG 78 - QD1 LEU 396 lone 3 81 - 4 - HB3 ARG 78 - QD1 LEU 96 lone 3 81 - 4 - ?HB3 LEU 73 - QD1 LEU 396 lone 0 56 - 1 - ?HB3 LEU 73 - QD1 LEU 96 lone 0 56 - 1 - Peak 3322 from c13no.peaks (1.88, 0.54, 26.34 ppm; 3.32 A): 2 out of 14 assignments used, quality = 1.00: HG LEU 96 + QD1 LEU 96 OK 100 100 - 100 - 2.1=100 HG LEU 96 + QD1 LEU 396 OK 84 100 - 84 - 2.1/3314=16, 932/2.1=13, 3313=12, ~3314=9...(32) QB ALA 61 - QD1 LEU 396 OK 17 92 - 19 - 1746/2.1=2, 3.6/3357=1, 1665/251=1, 1665/251=1...(6) QB ALA 61 - QD1 LEU 96 OK 17 92 - 19 - 1746/2.1=2, 3.6/3357=1, 1665/251=1, 1665/251=1...(6) QB ARG 66 - QD1 LEU 396 OK 11 89 - 12 - 1746/2.1=1, 909/3.1=1, 1185/4.6=1 QB ARG 66 - QD1 LEU 96 OK 10 89 - 12 - 1746/2.1=1, 909/3.2=1 HB3 PRO 109 - QD1 LEU 396 lone 8 99 - 8 - HB3 PRO 109 - QD1 LEU 96 lone 8 99 - 8 - HB2 LEU 122 - QD1 LEU 96 lone 5 57 - 9 - HB2 LEU 122 - QD1 LEU 396 lone 5 57 - 9 - HB2 ARG 124 - QD1 LEU 396 lone 4 85 - 5 - HB2 ARG 124 - QD1 LEU 96 lone 4 85 - 5 - HB2 LYS 80 - QD1 LEU 396 lone 4 100 - 4 - HB2 LYS 80 - QD1 LEU 96 lone 4 100 - 4 - Peak 3323 from c13no.peaks (2.05, 0.54, 26.34 ppm; 3.72 A): 6 out of 20 assignments used, quality = 1.00: HG3 GLN 101 + QD1 LEU 396 OK 80 100 - 81 - 3.9/3331=11, 4092=9, 1.8/3503=9, 2.9/3506=7...(39) HG3 GLN 101 + QD1 LEU 96 OK 80 100 - 81 - 3.9/3331=11, 4092=9, 1.8/3503=9, 2.9/3506=7...(39) HB2 GLN 101 + QD1 LEU 396 OK 78 98 - 79 - 3.0/3331=14, 3506=8, 1.8/3513=8, 2.9/4092=7...(36) HB2 GLN 101 + QD1 LEU 96 OK 77 98 - 79 - 3.0/3331=14, 3506=8, 1.8/3513=8, 2.9/4092=7...(36) HB3 PRO 97 + QD1 LEU 396 OK 64 95 - 68 - ~3411=7, ~3414=7, ~3413=7, 3.0/3376=7...(31) HB3 PRO 97 + QD1 LEU 96 OK 57 95 - 61 - 7.2=14, 3.0/3376=7, ~3414=7, ~3413=7...(19) QB GLU 99 - QD1 LEU 396 OK 36 100 - 36 - 5.6/1609=5, 6.3/3463=3, 6.6/3468=3, 6.6/3470=3...(14) QB GLU 99 - QD1 LEU 96 OK 35 100 - 36 - 5.6/1609=5, 6.3/3463=3, 6.6/3468=3, 6.6/3470=3...(14) HB3 PRO 58 - QD1 LEU 396 OK 14 65 - 22 - 1.8/3324=2, 2139/3951=1, 2139/3951=1, 4.1/3358=1 HB3 PRO 58 - QD1 LEU 96 OK 14 65 - 21 - 1.8/3324=2, 2139/3951=1, 2139/3951=1, 4.1/3358=1 HB2 GLU 125 - QD1 LEU 396 OK 13 97 - 13 - 4060/2.1=2, 1.8/4065=2, 4062=2, ~4064=2 HB2 GLU 125 - QD1 LEU 96 OK 12 97 - 13 - 4060/2.1=2, 4062=2, 1.8/4065=2, ~4064=2 HG LEU 68 - QD1 LEU 396 lone 8 99 - 8 - HG LEU 68 - QD1 LEU 96 lone 8 99 - 8 - QG PRO 38 - QD1 LEU 396 lone 5 100 - 5 - 4.8/3359=1 QG PRO 38 - QD1 LEU 96 lone 5 100 - 5 - 4.8/3359=1 QG PRO 126 - QD1 LEU 396 lone 5 83 - 5 - QG PRO 126 - QD1 LEU 96 lone 5 83 - 5 - HB2 GLU 41 - QD1 LEU 96 lone 4 100 - 4 - HB2 GLU 41 - QD1 LEU 396 lone 4 100 - 4 - Peak 3324 from c13no.peaks (2.37, 0.54, 26.34 ppm; 4.17 A): 2 out of 16 assignments used, quality = 0.98: HG2 GLN 101 + QD1 LEU 396 OK 88 99 - 88 - 3.9/3331=14, 3503=13, 1.8/4092=11, 3505/2.1=9...(47) HG2 GLN 101 + QD1 LEU 96 OK 88 99 - 88 - 3.9/3331=14, 3503=13, 1.8/4092=11, 3505/2.1=9...(47) HB2 PRO 58 - QD1 LEU 396 OK 22 71 - 31 - 2133/3951=2, 2133/3951=2, 4.1/3358=2, 3337/3.1=1...(18) HB2 PRO 58 - QD1 LEU 96 OK 22 71 - 31 - 2133/3951=2, 2133/3951=2, 4.1/3358=2, 3337/3.2=1...(16) QG GLU 99 - QD1 LEU 396 OK 20 57 - 35 - 6.6/1609=5, 6.9/3463=4, 4.3/234=3, 7.4/3468=3...(13) QG GLU 99 - QD1 LEU 96 OK 20 57 - 34 - 6.6/1609=5, 6.9/3463=4, 4.3/234=3, 7.4/3468=3...(13) HG2 GLU 114 - QD1 LEU 396 OK 11 78 - 13 - 6.3/1679=3, 5.2/3356=1, 3879/3.1=1 HG2 GLU 114 - QD1 LEU 96 OK 10 78 - 13 - 6.3/1679=3, 5.2/3356=1, 3879/3.2=1 HG2 GLU 67 - QD1 LEU 396 lone 8 99 - 8 - HG2 GLU 67 - QD1 LEU 96 lone 8 99 - 8 - HG3 GLU 60 - QD1 LEU 396 lone 8 93 - 9 - 4.8/3359=1 HG3 GLU 60 - QD1 LEU 96 lone 8 93 - 8 - 4.8/3359=1 HG2 GLU 85 - QD1 LEU 396 lone 6 78 - 7 - 3031/3.1=1 HG2 GLU 85 - QD1 LEU 96 lone 5 78 - 7 - 3031/3.2=1 HG2 GLU 76 - QD1 LEU 396 lone 3 85 - 4 - HG2 GLU 76 - QD1 LEU 96 lone 3 85 - 4 - Peak 3325 from c13no.peaks (3.23, 0.54, 26.34 ppm; 4.78 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + QD1 LEU 96 OK 96 100 - 96 - 5.3=75, 3414/2.1=22, ~3413=16, 1.8/3415=13...(37) HD3 PRO 97 + QD1 LEU 396 OK 94 100 - 94 - 3414/2.1=22, 3376=17, ~3413=16, 5.3/3314=13...(47) QD ARG 103 - QD1 LEU 396 OK 43 97 - 45 - 6.1/3591=8, 5.5/725=7, 7.2/3590=5, 7.6/1220=5...(14) QD ARG 103 - QD1 LEU 96 OK 42 97 - 44 - 6.1/3591=8, 5.5/725=7, 7.2/3590=5, 7.6/1220=4...(14) HA LEU 73 - QD1 LEU 396 OK 39 100 - 39 - 3327/2.1=4, ~1742=3, 3338/3.1=3, 3334/3.1=3...(13) HA LEU 73 - QD1 LEU 96 OK 39 100 - 39 - 3327/2.1=4, ~1742=3, 3338/3.2=3, 3334/3.2=3...(13) HD2 ARG 70 - QD1 LEU 396 OK 17 100 - 16 - 3338/3.1=1, 3327/2.1=1, 3334/3.1=1, 3342/4.0=1 HD2 ARG 70 - QD1 LEU 96 OK 16 100 - 16 - 3338/3.2=1, 3327/2.1=1, 3334/3.2=1, 3342/3.8=1 QD ARG 124 - QD1 LEU 396 OK 15 96 - 16 - 3327/2.1=2, 3338/3.1=1, 3334/3.1=1, 3342/4.0=1...(6) QD ARG 124 - QD1 LEU 96 OK 15 96 - 16 - 3327/2.1=2, 3338/3.2=1, 3342/3.8=1, 3334/3.2=1 HB2 PHE 50 - QD1 LEU 396 OK 10 68 - 15 - 2.5/3354=3, 2012/5.8=2, ~3349=2, 3327/2.1=1 HB2 PHE 50 - QD1 LEU 96 OK 10 68 - 15 - 2.5/3354=3, 2012/5.6=2, ~3349=2, 3327/2.1=1 QD ARG 46 - QD1 LEU 96 lone 5 81 - 6 - QD ARG 46 - QD1 LEU 396 lone 5 81 - 6 - Peak 3326 from c13no.peaks (1.55, -0.07, 21.49 ppm; 3.81 A): 4 out of 18 assignments used, quality = 1.00: HB2 LEU 96 + QD2 LEU 96 OK 100 100 - 100 - 3.2=100 HB2 LEU 96 + QD2 LEU 396 OK 95 100 - 96 - 910=18, 3.2/3314=16, 1.8/908=15, 3.0/932=14...(47) HG12 ILE 100 + QD2 LEU 396 OK 48 63 - 76 - 2.1/3472=19, 3.2/3465=16, 2.9/3464=11, 1.8/3471=9...(26) HG12 ILE 100 + QD2 LEU 96 OK 48 63 - 76 - 2.1/3472=20, 3.2/3465=16, 2.9/3464=11, 1.8/3471=9...(26) QB ALA 117 - QD2 LEU 396 OK 14 65 - 21 - 5.9/1315=5, 6.9/1753=4, 6.9/3949=4, 7.5/3948=3 QB ALA 117 - QD2 LEU 96 OK 14 65 - 21 - 5.9/1315=5, 6.9/3949=4, 6.9/1753=4, 7.5/3948=3 QB ALA 63 - QD2 LEU 396 OK 11 100 - 11 - 8.2/3348=3, 3321/2.1=1, 902/3.1=1 HB3 LEU 122 - QD2 LEU 96 OK 11 83 - 14 - 1879/3948=1, 1879/3948=1, 3328/2.1=1, 3321/2.1=1 QB ALA 63 - QD2 LEU 96 OK 11 100 - 11 - 8.2/3348=3, 3321/2.1=1, 902/3.2=1 HB3 LEU 122 - QD2 LEU 396 OK 11 83 - 14 - 1879/3948=1, 1879/3948=1, 3328/2.1=1, 3321/2.1=1 HG3 ARG 70 - QD2 LEU 396 lone 6 81 - 8 - HG3 ARG 70 - QD2 LEU 96 lone 6 81 - 8 - HB3 ARG 78 - QD2 LEU 396 lone 5 81 - 6 - 3.5/1749=1 HB3 ARG 78 - QD2 LEU 96 lone 5 81 - 6 - 3.5/1749=1 QG ARG 108 - QD2 LEU 96 lone 4 81 - 4 - QG ARG 108 - QD2 LEU 396 lone 4 81 - 4 - ?HB3 LEU 73 - QD2 LEU 396 lone 0 56 - 1 - ?HB3 LEU 73 - QD2 LEU 96 lone 0 56 - 1 - Peak 3327 from c13no.peaks (3.23, -0.07, 21.49 ppm; 3.99 A): 2 out of 14 assignments used, quality = 0.99: HD3 PRO 97 + QD2 LEU 396 OK 90 100 - 90 - 3414=22, 1.8/3413=18, 2.3/3411=13, 3.8/3312=12...(44) HD3 PRO 97 + QD2 LEU 96 OK 87 100 - 87 - 5.3=44, 1.8/3413=18, 2.3/3411=12, 3376/2.1=10...(36) HA LEU 73 - QD2 LEU 396 OK 31 100 - 30 - 3.0/1742=4, 3325/2.1=2, 3338/3.1=2, 3334/3.1=2...(10) HA LEU 73 - QD2 LEU 96 OK 30 100 - 30 - 3.0/1742=4, 3325/2.1=2, 3338/3.2=2, 3334/3.2=2...(10) QD ARG 103 - QD2 LEU 396 OK 26 97 - 27 - 6.1/3592=6, 5.1/284=3, 3325/2.1=3, 3334/3.1=1 QD ARG 103 - QD2 LEU 96 OK 25 97 - 26 - 6.1/3592=6, 5.1/284=3, 3325/2.1=2, 3334/3.2=1 QD ARG 124 - QD2 LEU 396 OK 12 96 - 13 - QD ARG 124 - QD2 LEU 96 OK 12 96 - 13 - HD2 ARG 70 - QD2 LEU 396 OK 11 100 - 11 - 2571/3.1=1 HD2 ARG 70 - QD2 LEU 96 OK 11 100 - 11 - HB2 PHE 50 - QD2 LEU 96 poor 9 68 - 14 - 8.4/2060=3, 2.5/3349=2, 2012/5.6=1, ~3354=1 HB2 PHE 50 - QD2 LEU 396 poor 9 68 - 14 - 8.4/2060=3, 2.5/3349=2, 2012/5.8=1, ~3354=1 QD ARG 46 - QD2 LEU 396 lone 3 81 - 3 - QD ARG 46 - QD2 LEU 96 lone 3 81 - 3 - Peak 3328 from c13no.peaks (1.56, 1.87, 25.04 ppm; 4.39 A): 4 out of 18 assignments used, quality = 1.00: HB2 LEU 96 + HG LEU 96 OK 95 95 - 100 - 3.0=100 HB2 LEU 96 + HG LEU 396 OK 91 95 - 96 - 910/2.1=18, 3.2/932=17, 911/2.1=15, 3.2/3313=14...(42) HG12 ILE 100 + HG LEU 96 OK 61 83 - 74 - ~3472=15, 3469/2.1=12, ~3465=11, 3468/2.1=10...(22) HG12 ILE 100 + HG LEU 396 OK 61 83 - 74 - ~3472=15, 3469/2.1=12, ~3465=11, 3468/2.1=10...(21) HB3 LEU 122 - HG LEU 96 OK 15 96 - 16 - 1879/3944=1, 1879/3944=1, 4.0/1326=1, 3.1/4014=1...(6) HB3 LEU 122 - HG LEU 396 OK 15 96 - 16 - 1879/3944=1, 1879/3944=1, 4.0/1326=1, 3326/2.1=1 QB ALA 63 - HG LEU 396 OK 11 99 - 11 - 902/3.0=1, 3321/2.1=1, 3326/2.1=1 QB ALA 63 - HG LEU 96 OK 11 99 - 11 - 902/3.0=1, 3326/2.1=1, 3321/2.1=1 HG3 ARG 70 - HG LEU 396 lone 5 60 - 9 - HG3 ARG 70 - HG LEU 96 lone 5 60 - 9 - QG ARG 74 - HG LEU 96 lone 3 60 - 6 - 6.6/3313=1 HB3 ARG 78 - HG LEU 396 lone 3 60 - 6 - QG ARG 74 - HG LEU 396 lone 3 60 - 6 - 6.6/3313=1 HB3 ARG 78 - HG LEU 96 lone 3 60 - 6 - QG ARG 108 - HG LEU 96 lone 2 60 - 4 - QG ARG 108 - HG LEU 396 lone 2 60 - 3 - ?HB3 LEU 73 - HG LEU 96 lone 1 54 - 1 - ?HB3 LEU 73 - HG LEU 396 lone 1 54 - 1 - Peak 3329 from c13no.peaks (0.92, 1.87, 25.04 ppm; 4.30 A): 4 out of 16 assignments used, quality = 1.00: HB3 LEU 96 + HG LEU 96 OK 100 100 - 100 - 3.0=100 HB3 LEU 96 + HG LEU 396 OK 96 100 - 96 - 908/2.1=18, 3.2/932=17, 905/2.1=15, 909=13...(42) QG2 ILE 100 + HG LEU 396 OK 54 73 - 73 - 3465/2.1=17, 1609/2.1=14, ~3464=11, ~3472=11...(21) QG2 ILE 100 + HG LEU 96 OK 54 73 - 73 - 3465/2.1=17, 1609/2.1=14, ~3472=11, ~3464=11...(21) QD1 LEU 93 - HG LEU 396 OK 44 97 - 46 - ~3318=11, ~3265=8, ~3258=7, 3.9/3330=5...(16) QD1 LEU 93 - HG LEU 96 OK 43 97 - 45 - ~3318=11, ~3265=7, ~3258=6, 3.9/3330=5...(16) QD2 LEU 118 - HG LEU 96 OK 19 98 - 19 - 6.2/3944=4, 6.3/3956=3, 6.3/3952=3, 3317/2.1=2...(6) QD2 LEU 118 - HG LEU 396 OK 19 98 - 19 - 6.2/3944=4, 6.3/3956=3, 6.3/3952=3, 3317/2.1=2...(6) QD1 LEU 118 - HG LEU 96 OK 18 99 - 18 - 6.2/3944=4, 6.3/3956=3, 6.3/3952=3, 3317/2.1=2...(7) QD1 LEU 118 - HG LEU 396 OK 18 99 - 18 - 6.2/3944=4, 6.3/3956=3, 6.3/3952=3, 3317/2.1=2...(7) QG1 VAL 88 - HG LEU 96 OK 14 89 - 16 - ~1744=2, ~3319=2, 3147=1, ~1748=1...(7) QG1 VAL 88 - HG LEU 396 OK 14 89 - 16 - ~1744=2, ~3319=2, 3147=1, ~1748=1...(7) QG1 VAL 77 - HG LEU 96 lone 5 81 - 6 - QG1 VAL 77 - HG LEU 396 lone 5 81 - 6 - ?HB3 LEU 73 - HG LEU 96 lone 3 100 - 2 - ?HB3 LEU 73 - HG LEU 396 lone 3 100 - 2 - Peak 3330 from c13no.peaks (3.76, 1.87, 25.04 ppm; 4.26 A): 4 out of 16 assignments used, quality = 0.94: HA LEU 93 + HG LEU 396 OK 60 98 - 61 - 3261/2.1=17, 3260/2.1=15, ~768=7, ~3258=7...(19) HA LEU 93 + HG LEU 96 OK 57 98 - 59 - 3261/2.1=17, 3260/2.1=14, ~768=7, ~3258=7...(18) HA3 GLY 94 + HG LEU 396 OK 45 100 - 45 - 3332/2.1=8, ~1181=7, 4.4/3310=6, 6.5/1185=5...(19) HA3 GLY 94 + HG LEU 96 OK 35 100 - 35 - 3332/2.1=8, ~1181=6, 4.4/3310=6, 6.5/1185=4...(12) HA2 GLY 94 - HG LEU 396 OK 27 65 - 41 - ~1181=7, 4.4/3310=6, ~3332=6, 6.5/1185=5...(16) HA2 GLY 94 - HG LEU 96 OK 20 65 - 31 - ~1181=6, 4.4/3310=6, ~3332=5, 6.5/1185=4...(10) HA LEU 62 - HG LEU 396 poor 9 83 - 11 - ~3357=2, 3332/2.1=1, ~886=1 HA LEU 62 - HG LEU 96 poor 9 83 - 11 - ~3357=2, 3332/2.1=1, ~886=1 HA LEU 45 - HG LEU 396 lone 6 100 - 6 - 3332/2.1=1 HA LEU 45 - HG LEU 96 lone 6 100 - 6 - 3332/2.1=1 HA LYS 80 - HG LEU 396 lone 3 60 - 5 - HA LYS 80 - HG LEU 96 lone 3 60 - 5 - HA LEU 84 - HG LEU 396 lone 2 100 - 2 - HA LEU 84 - HG LEU 96 lone 2 100 - 2 - HD3 PRO 126 - HG LEU 396 lone 2 60 - 3 - HD3 PRO 126 - HG LEU 96 lone 2 60 - 3 - Peak 3331 from c13no.peaks (3.56, 0.54, 26.34 ppm; 3.66 A): 2 out of 2 assignments used, quality = 0.97: HA GLN 101 + QD1 LEU 396 OK 82 100 - 82 - 3500=16, 3509/3.1=10, 1752/2.1=9, 3335/3.1=7...(42) HA GLN 101 + QD1 LEU 96 OK 81 100 - 81 - 3500=16, 3509/3.2=10, 1752/2.1=9, 3335/3.2=7...(42) Peak 3332 from c13no.peaks (3.75, 0.54, 26.34 ppm; 3.38 A): 4 out of 12 assignments used, quality = 0.95: HA LEU 93 + QD1 LEU 396 OK 61 100 - 61 - 3261=16, 3260/2.1=9, 3.9/3318=7, 2.9/3258=6...(19) HA LEU 93 + QD1 LEU 96 OK 60 100 - 60 - 3261=15, 3260/2.1=8, 3.9/3318=7, 2.9/3258=6...(18) HA3 GLY 94 + QD1 LEU 396 OK 44 100 - 44 - 3.0/1181=6, 5.3/3261=5, 3.6/1113=4, 3330/2.1=3...(23) HA3 GLY 94 + QD1 LEU 96 OK 42 100 - 42 - 8.5=6, 3.0/1181=6, 5.3/3261=5, 3.6/1113=5...(18) HA LEU 62 - QD1 LEU 396 poor 7 65 - 10 - 3.0/3357=2, 4.3/3320=1 HA LEU 62 - QD1 LEU 96 poor 7 65 - 10 - 3.0/3357=2, 4.3/3320=1 HA LEU 45 - QD1 LEU 396 lone 6 98 - 6 - HA LEU 45 - QD1 LEU 96 lone 6 98 - 6 - HD3 PRO 126 - QD1 LEU 396 lone 3 78 - 4 - HD3 PRO 126 - QD1 LEU 96 lone 3 78 - 4 - HA LEU 84 - QD1 LEU 396 lone 2 98 - 2 - HA LEU 84 - QD1 LEU 96 lone 2 98 - 2 - Peak 3333 from c13no.peaks (2.37, 0.92, 41.54 ppm; 5.15 A): 2 out of 16 assignments used, quality = 0.99: HG2 GLN 101 + HB3 LEU 396 OK 91 99 - 92 - 3.9/3335=13, 3505/3.1=13, 3337/1.8=13, 3503/3.1=12...(39) HG2 GLN 101 + HB3 LEU 96 OK 91 99 - 91 - 3.9/3335=13, 3505/3.2=13, 3337/1.8=13, 3503/3.2=12...(38) HB2 PRO 58 - HB3 LEU 396 OK 21 71 - 30 - 3324/3.1=3, 3337/1.8=3, 2137/7.8=2, 1183/3.8=2...(12) HB2 PRO 58 - HB3 LEU 96 OK 21 71 - 29 - 3324/3.2=3, 3337/1.8=3, 2137/7.7=2, 1183/3.8=2...(12) QG GLU 99 - HB3 LEU 396 OK 18 57 - 32 - 8.7/3335=5, 6.5/3449=3, 3324/3.1=2, 9.0/3334=2...(15) QG GLU 99 - HB3 LEU 96 OK 16 57 - 29 - 8.7/3335=4, 6.5/3449=3, 3324/3.2=2, ~1747=2...(14) HG2 GLU 114 - HB3 LEU 396 OK 14 78 - 17 - 3879=2, 1.8/3876=2, 2.5/3880=2, 5.2/1286=1...(7) HG2 GLU 114 - HB3 LEU 96 OK 13 78 - 17 - 3879=2, 2.5/3880=2, 1.8/3876=2, 5.2/1286=1...(6) HG2 GLU 85 - HB3 LEU 396 OK 13 78 - 16 - 1.8/3030=2, 3.7/3032=2, 2.5/3033=2, 3031=2...(6) HG2 GLU 85 - HB3 LEU 96 OK 12 78 - 16 - 1.8/3030=2, 3.7/3032=2, 2.5/3033=2, 3031=2...(6) HG2 GLU 67 - HB3 LEU 396 OK 11 99 - 11 - 3337/1.8=2, 1183/3.8=1, 6.8/903=1, 7.0/909=1 HG2 GLU 67 - HB3 LEU 96 OK 11 99 - 11 - 3337/1.8=2, 1183/3.8=1, 3324/3.2=1, 6.8/903=1 HG3 GLU 60 - HB3 LEU 396 lone 7 93 - 7 - 3337/1.8=1, 6.4/909=1 HG3 GLU 60 - HB3 LEU 96 lone 6 93 - 7 - 3337/1.8=1, 6.4/909=1 HG2 GLU 76 - HB3 LEU 396 lone 4 85 - 5 - HG2 GLU 76 - HB3 LEU 96 lone 4 85 - 5 - Peak 3334 from c13no.peaks (3.23, 0.92, 41.54 ppm; 5.18 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + HB3 LEU 96 OK 100 100 - 100 - 4.8=100 HD3 PRO 97 + HB3 LEU 396 OK 94 100 - 95 - 3414/3.1=21, ~3413=15, 3376/3.1=13, 5.3/908=13...(39) HA LEU 73 - HB3 LEU 396 OK 42 100 - 42 - 3.0/905=5, 3338/1.8=4, 3327/3.1=4, 3342/3.0=3...(18) HA LEU 73 - HB3 LEU 96 OK 41 100 - 41 - 3.0/905=4, 3338/1.8=4, 3327/3.2=4, 3342/3.0=3...(18) QD ARG 103 - HB3 LEU 396 OK 23 97 - 24 - 3325/3.1=3, 3327/3.1=3, 3338/1.8=2, 463/3.8=2...(11) QD ARG 103 - HB3 LEU 96 OK 22 97 - 23 - 3325/3.2=3, 3327/3.2=3, 3338/1.8=2, 463/3.8=2...(11) HD2 ARG 70 - HB3 LEU 396 OK 19 100 - 19 - 3338/1.8=2, 3342/3.0=2, 3325/3.1=1, 3.0/902=1...(6) HD2 ARG 70 - HB3 LEU 96 OK 19 100 - 18 - 3338/1.8=2, 3342/3.0=1, 3325/3.2=1, 3.0/902=1...(6) QD ARG 124 - HB3 LEU 396 OK 16 96 - 16 - 3338/1.8=2, 3327/3.1=1, 3342/3.0=1, 1115/6.1=1...(7) QD ARG 124 - HB3 LEU 96 OK 15 96 - 16 - 3338/1.8=2, 3327/3.2=1, 3342/3.0=1, 1115/6.0=1...(6) HB2 PHE 50 - HB3 LEU 396 poor 9 68 - 13 - 2012/5.8=3, ~3354=2, ~3349=2, 3327/3.1=1 HB2 PHE 50 - HB3 LEU 96 poor 9 68 - 13 - 2012/5.9=2, ~3354=2, ~3349=2, 3327/3.2=1 QD ARG 46 - HB3 LEU 396 lone 4 81 - 5 - QD ARG 46 - HB3 LEU 96 lone 4 81 - 5 - Peak 3335 from c13no.peaks (3.57, 0.92, 41.54 ppm; 5.15 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 101 + HB3 LEU 396 OK 89 98 - 91 - 3331/3.1=22, 3339/1.8=20, 3502/3.1=16, 462/3.8=16...(38) HA GLN 101 + HB3 LEU 96 OK 89 98 - 91 - 3331/3.2=21, 3339/1.8=20, 3502/3.2=16, 462/3.8=16...(37) HD3 PRO 109 - HB3 LEU 396 OK 11 60 - 17 - 3.0/909=2, 3339/1.8=2, 3433/7.8=1, 2.3/3681=1...(6) HD3 PRO 109 - HB3 LEU 96 OK 10 60 - 17 - 3.0/909=2, 3339/1.8=2, 3433/7.7=1, 2.3/3681=1...(6) Peak 3336 from c13no.peaks (3.79, 0.92, 41.54 ppm; 4.91 A): 6 out of 24 assignments used, quality = 1.00: HD2 PRO 97 + HB3 LEU 96 OK 68 68 - 100 - 4.8=100 HD2 PRO 97 + HB3 LEU 396 OK 63 68 - 92 - ~3414=14, 3413/3.1=13, 5.3/908=12, ~3411=11...(40) HA2 GLY 94 + HB3 LEU 96 OK 62 100 - 62 - 8.4=20, ~1181=7, 3340/1.8=5, ~3332=5...(19) HA2 GLY 94 + HB3 LEU 396 OK 60 100 - 60 - ~1181=7, ~3332=6, 3340/1.8=5, 3.0/1179=5...(24) HA VAL 104 + HB3 LEU 396 OK 54 100 - 54 - ~3592=12, 3590/3.1=11, ~3591=10, ~725=6...(12) HA VAL 104 + HB3 LEU 96 OK 52 100 - 52 - ~3592=11, 3590/3.2=11, ~3591=10, ~725=6...(12) HA ARG 66 - HB3 LEU 396 OK 23 99 - 23 - 2.5/909=3, 3340/1.8=2, 3.0/945=2, 3.3/2412=1...(10) HA LEU 62 - HB3 LEU 396 OK 22 97 - 23 - 3.0/886=3, ~3357=2, ~3369=2, 3340/1.8=2...(11) HA ARG 66 - HB3 LEU 96 OK 22 99 - 22 - 2.5/909=2, 3340/1.8=2, 3.0/945=2, 3.3/2412=1...(9) HA LEU 62 - HB3 LEU 96 OK 22 97 - 23 - 3.0/886=3, ~3357=2, ~3369=2, 3340/1.8=2...(11) HD3 PRO 58 - HB3 LEU 396 OK 20 76 - 26 - 2162/3.8=2, 1751/3.1=2, 3.0/3333=2, 3341/3.0=2...(10) HD3 PRO 58 - HB3 LEU 96 OK 20 76 - 26 - 2162/3.8=2, 1751/3.2=2, 3.0/3333=2, 3341/3.0=2...(10) HD3 PRO 112 - HB3 LEU 396 OK 17 93 - 18 - 3759/7.2=2, 3758/6.5=1, 2.3/3777=1, 3341/3.0=1 HD3 PRO 112 - HB3 LEU 96 OK 17 93 - 18 - 3759/6.6=2, 3758/6.5=2, 2.3/3777=1, 3341/3.0=1 HA GLU 113 - HB3 LEU 396 OK 14 99 - 14 - HA GLU 113 - HB3 LEU 96 OK 14 99 - 14 - HA LYS 80 - HB3 LEU 396 lone 8 100 - 8 - HA LYS 80 - HB3 LEU 96 lone 8 100 - 8 - HA3 GLY 110 - HB3 LEU 396 lone 6 65 - 9 - 3.5/1265=1, 5.1/909=1 HA3 GLY 110 - HB3 LEU 96 lone 6 65 - 9 - 3.5/1265=1, 5.1/909=1 HA LEU 45 - HB3 LEU 396 lone 5 60 - 8 - ~3369=1 HA LEU 45 - HB3 LEU 96 lone 5 60 - 8 - ~3369=1 HA LEU 84 - HB3 LEU 396 lone 4 60 - 7 - 5.4/3032=1, 5.2/3033=1 HA LEU 84 - HB3 LEU 96 lone 4 60 - 7 - 5.4/3032=1, 5.2/3033=1 Peak 3337 from c13no.peaks (2.37, 1.54, 41.54 ppm; 4.62 A): 2 out of 16 assignments used, quality = 0.98: HG2 GLN 101 + HB2 LEU 396 OK 87 99 - 88 - 3.9/3509=12, 3503/3.1=10, 3505/3.1=10, 3333/1.8=8...(40) HG2 GLN 101 + HB2 LEU 96 OK 87 99 - 87 - 3.9/3509=12, 3503/3.2=10, 3505/3.2=10, 3333/1.8=8...(40) HB2 PRO 58 - HB2 LEU 396 OK 18 71 - 26 - 3324/3.1=2, 3333/1.8=2, 1183/3.8=2, 2137/7.8=2...(8) HB2 PRO 58 - HB2 LEU 96 OK 18 71 - 26 - 3324/3.2=2, 3333/1.8=2, 2137/7.7=2, 1183/3.8=2...(8) QG GLU 99 - HB2 LEU 396 OK 12 57 - 21 - 8.7/3339=4, 7.0/3365=3, 3324/3.1=2, 3333/1.8=2...(11) QG GLU 99 - HB2 LEU 96 OK 11 57 - 20 - 8.7/3339=3, 7.0/3365=3, 3324/3.2=2, ~1747=2...(10) HG2 GLU 67 - HB2 LEU 396 OK 11 99 - 11 - 5.2/3365=1, 3333/1.8=1 HG2 GLU 67 - HB2 LEU 96 OK 11 99 - 11 - 5.2/3365=1 HG2 GLU 114 - HB2 LEU 396 poor 9 78 - 11 - 3879/1.8=2, ~3876=1, 3324/3.1=1, ~3880=1 HG2 GLU 114 - HB2 LEU 96 poor 9 78 - 11 - 3879/1.8=2, ~3876=1, 3324/3.2=1, ~3880=1 HG2 GLU 85 - HB2 LEU 396 poor 8 78 - 11 - ~3030=2, 3031/1.8=2, ~3033=1 HG2 GLU 85 - HB2 LEU 96 poor 8 78 - 10 - ~3030=2, 3031/1.8=2, ~3033=1 HG3 GLU 60 - HB2 LEU 396 lone 8 93 - 8 - 4.8/863=2 HG3 GLU 60 - HB2 LEU 96 lone 8 93 - 8 - 4.8/863=2 HG2 GLU 76 - HB2 LEU 396 lone 4 85 - 5 - HG2 GLU 76 - HB2 LEU 96 lone 4 85 - 5 - Peak 3338 from c13no.peaks (3.23, 1.54, 41.54 ppm; 5.02 A): 2 out of 12 assignments used, quality = 1.00: HD3 PRO 97 + HB2 LEU 96 OK 97 97 - 100 - 4.8=100 HD3 PRO 97 + HB2 LEU 396 OK 90 97 - 93 - 3414/3.1=19, ~3413=14, 5.3/910=13, 3376/3.1=12...(38) HA LEU 73 - HB2 LEU 396 OK 39 97 - 40 - 3.0/911=4, 3334/1.8=4, 3342/3.0=3, 3327/3.1=3...(18) HA LEU 73 - HB2 LEU 96 OK 38 97 - 39 - 3.0/911=4, 3334/1.8=4, 3327/3.2=3, 3342/3.0=3...(18) HD2 ARG 70 - HB2 LEU 396 OK 19 100 - 18 - 3334/1.8=2, 3342/3.0=2, 2571=1, 3325/3.1=1...(6) HD2 ARG 70 - HB2 LEU 96 OK 18 100 - 18 - 3334/1.8=2, 3342/3.0=1, 2571=1, 3327/3.2=1...(6) QD ARG 103 - HB2 LEU 396 OK 18 85 - 21 - 3325/3.1=3, 3327/3.1=3, 3334/1.8=2, 3342/3.0=2...(9) QD ARG 103 - HB2 LEU 96 OK 17 85 - 20 - 3325/3.2=3, 3327/3.2=3, 3334/1.8=2, 3342/3.0=2...(9) QD ARG 124 - HB2 LEU 396 OK 15 100 - 15 - 3342/3.0=1, 3334/1.8=1, 3327/3.1=1, 3325/3.1=1...(6) QD ARG 124 - HB2 LEU 96 OK 14 100 - 14 - 3342/3.0=1, 3327/3.2=1, 3334/1.8=1, 1115/6.0=1...(6) QD ARG 46 - HB2 LEU 396 lone 3 60 - 4 - QD ARG 46 - HB2 LEU 96 lone 3 60 - 4 - Peak 3339 from c13no.peaks (3.57, 1.54, 41.54 ppm; 4.80 A): 2 out of 4 assignments used, quality = 0.99: HA GLN 101 + HB2 LEU 396 OK 89 98 - 90 - 3331/3.1=20, 3509=19, 3335/1.8=16, 462/3.8=14...(39) HA GLN 101 + HB2 LEU 96 OK 88 98 - 90 - 3331/3.2=20, 3509=19, 3335/1.8=16, 3502/3.2=14...(38) HD3 PRO 109 - HB2 LEU 396 poor 7 60 - 11 - 3335/1.8=2, ~909=1, 3433/7.8=1 HD3 PRO 109 - HB2 LEU 96 poor 7 60 - 11 - 3335/1.8=2, 3433/7.7=1, ~909=1 Peak 3340 from c13no.peaks (3.78, 1.54, 41.54 ppm; 4.70 A): 5 out of 20 assignments used, quality = 0.95: HA2 GLY 94 + HB2 LEU 396 OK 52 100 - 52 - ~1181=7, ~3332=5, ~3368=5, 3.6/3364=4...(20) HA2 GLY 94 + HB2 LEU 96 OK 52 100 - 52 - 8.4=18, ~1181=6, ~3332=5, ~3368=5...(14) HA VAL 104 + HB2 LEU 396 OK 45 95 - 47 - ~3592=11, 3590/3.1=10, ~3591=9, ~725=6...(12) HA VAL 104 + HB2 LEU 96 OK 43 95 - 46 - ~3592=10, 3590/3.2=9, ~3591=9, ~725=6...(11) HA3 GLY 94 + HB2 LEU 396 OK 31 65 - 47 - ~1181=7, ~3368=5, 3.6/3364=4, 8.5/910=4...(18) HA3 GLY 94 - HB2 LEU 96 OK 31 65 - 47 - 8.4=18, ~1181=6, ~3368=5, 3.6/3364=5...(13) HA ARG 66 - HB2 LEU 396 OK 18 90 - 20 - ~909=2, ~2426=1, 3336/1.8=1, ~919=1...(8) HA ARG 66 - HB2 LEU 96 OK 18 90 - 20 - ~909=2, ~2426=1, 3336/1.8=1, ~919=1...(8) HA LEU 62 - HB2 LEU 396 OK 17 100 - 17 - ~886=2, ~3357=2, ~3369=2, 1852/3.8=2 HA LEU 62 - HB2 LEU 96 OK 16 100 - 16 - ~886=2, ~3357=2, ~3369=2, 1852/3.8=1 HD3 PRO 112 - HB2 LEU 96 poor 9 78 - 11 - 3759/6.6=2, 3758/6.5=1, 3336/1.8=1 HD3 PRO 112 - HB2 LEU 396 poor 9 78 - 11 - 3759/7.2=1, 3758/6.5=1, 3336/1.8=1 HA LYS 80 - HB2 LEU 396 lone 8 99 - 8 - HA LYS 80 - HB2 LEU 96 lone 8 99 - 7 - HA LEU 45 - HB2 LEU 396 lone 6 81 - 8 - HA LEU 45 - HB2 LEU 96 lone 6 81 - 8 - HA GLU 113 - HB2 LEU 396 lone 5 93 - 6 - HA GLU 113 - HB2 LEU 96 lone 5 93 - 6 - HA LEU 84 - HB2 LEU 396 lone 4 81 - 5 - HA LEU 84 - HB2 LEU 96 lone 4 81 - 5 - Peak 3341 from c13no.peaks (3.80, 4.07, 53.19 ppm; 3.83 A): 3 out of 22 assignments used, quality = 0.96: HD2 PRO 97 + HA LEU 96 OK 85 85 - 100 - 3.8=100 HD2 PRO 97 + HA LEU 396 OK 61 85 - 72 - 2.3/3408=9, 1.8/3383=9, 3413/4.0=9, 5.3/3312=7...(32) HA2 GLY 94 + HA LEU 96 OK 35 97 - 36 - 8.0=11, 3.0/3368=5, 1715/4.6=4, ~432=2...(14) HA2 GLY 94 - HA LEU 396 OK 33 97 - 34 - 3.0/3368=5, 6.5/460=3, ~432=2, 3340/3.0=2...(19) HA VAL 104 - HA LEU 396 OK 20 100 - 20 - 3590/4.0=6, 1751/4.0=2, ~3579=2, 3340/3.0=2 HA VAL 104 - HA LEU 96 OK 19 100 - 19 - 3590/3.8=6, 1751/3.8=2, ~3579=2, 3340/3.0=2 HD3 PRO 58 - HA LEU 396 OK 14 90 - 16 - 2162/3.0=2, 1751/4.0=1 HD3 PRO 58 - HA LEU 96 OK 14 90 - 16 - 2162/3.0=2, 1751/3.8=1 HA ARG 66 - HA LEU 396 OK 13 100 - 13 - 2.5/919=2, ~1185=1 HA ARG 66 - HA LEU 96 OK 12 100 - 12 - 2.5/919=2 HA LEU 62 - HA LEU 396 poor 9 87 - 11 - 3.0/3369=2, ~186=1, 1852/3.0=1 HA LEU 62 - HA LEU 96 poor 9 87 - 11 - 3.0/3369=2, ~186=1 HD3 PRO 112 - HA LEU 396 lone 9 99 - 9 - 3759/6.0=1, 3758/5.7=1 HD3 PRO 112 - HA LEU 96 lone 9 99 - 9 - 3759/6.0=1, 3758/5.7=1 HA GLU 113 - HA LEU 396 lone 4 100 - 4 - HA GLU 113 - HA LEU 96 lone 4 100 - 4 - HA LYS 80 - HA LEU 396 lone 4 98 - 4 - HA LYS 80 - HA LEU 96 lone 4 98 - 4 - HD2 PRO 126 - HA LEU 396 lone 3 76 - 3 - HA3 GLY 110 - HA LEU 396 lone 3 83 - 3 - HA3 GLY 110 - HA LEU 96 lone 3 83 - 3 - HD2 PRO 126 - HA LEU 96 lone 3 76 - 3 - Peak 3342 from c13no.peaks (3.23, 4.07, 53.19 ppm; 4.21 A): 2 out of 12 assignments used, quality = 0.99: HD3 PRO 97 + HA LEU 96 OK 97 97 - 100 - 3.8=100 HD3 PRO 97 + HA LEU 396 OK 78 97 - 81 - 3414/4.0=12, 3383=12, 2.3/3408=11, 5.3/3312=9...(32) HA LEU 73 - HA LEU 396 OK 25 97 - 26 - 3.0/917=3, 3338/3.0=3, 3334/3.0=2, 3327/4.0=2...(12) HA LEU 73 - HA LEU 96 OK 25 97 - 25 - 3.0/917=3, 3338/3.0=2, 3327/3.8=2, 3334/3.0=2...(12) QD ARG 103 - HA LEU 396 OK 13 85 - 16 - 3325/4.0=2, 3327/4.0=2, 1110/3.8=1, 463/3.0=1...(6) QD ARG 103 - HA LEU 96 OK 13 85 - 15 - 3325/3.8=2, 3327/3.8=2, 1110/3.8=1, 463/3.0=1...(6) HD2 ARG 70 - HA LEU 396 OK 11 100 - 11 - 3338/3.0=1, 3334/3.0=1 HD2 ARG 70 - HA LEU 96 OK 11 100 - 10 - 3338/3.0=1 QD ARG 124 - HA LEU 396 OK 11 100 - 11 - 1115/4.8=1 QD ARG 124 - HA LEU 96 OK 10 100 - 10 - QD ARG 46 - HA LEU 396 lone 2 60 - 3 - QD ARG 46 - HA LEU 96 lone 2 60 - 3 - Peak 3343 from c13no.peaks (2.77, 4.07, 53.19 ppm; 4.90 A): 6 out of 10 assignments used, quality = 0.78: QB TYR 52 + HA LEU 396 OK 36 87 - 42 - 2060/4.0=13, 3382/3.8=9, 1713/4.9=6, 1114/6.0=6...(10) QB TYR 52 + HA LEU 96 OK 36 87 - 42 - 2060/3.8=13, 3382/3.8=9, 1713/4.6=6, 1114/5.8=6...(10) HD3 ARG 78 + HA LEU 396 OK 16 99 - 16 - 2810/4.8=2, 3382/3.8=2, 2800/3.0=2, 1749/4.0=1 HD3 ARG 78 + HA LEU 96 OK 16 99 - 16 - 2810/4.8=2, 3382/3.8=2, 2800/3.0=2, 1749/3.8=1 HB3 TRP 72 + HA LEU 396 OK 12 100 - 12 - 3382/3.8=2, 6.0/3342=2, 2633/4.9=2, 7.3/917=1 HB3 TRP 72 + HA LEU 96 OK 12 100 - 12 - 3382/3.8=2, 6.0/3342=2, 2633/4.6=2, 7.3/917=1 QB PRO 40 - HA LEU 396 poor 6 57 - 11 - 1182/3.0=2, 2.9/1555=1, 2.2/3344=1 QB PRO 40 - HA LEU 96 poor 6 57 - 11 - 1182/3.0=2, 2.9/1555=1, 2.2/3344=1 HB2 ASP 37 - HA LEU 396 lone 4 68 - 6 - HB2 ASP 37 - HA LEU 96 lone 4 68 - 6 - Peak 3344 from c13no.peaks (2.28, 4.07, 53.19 ppm; 4.76 A): 2 out of 30 assignments used, quality = 0.97: HG2 PRO 97 + HA LEU 396 OK 86 100 - 86 - 3411/4.0=14, 3408=14, 3409/4.8=12, 2.3/3383=11...(33) HG2 PRO 97 + HA LEU 96 OK 78 100 - 78 - 5.7=58, 3411/3.8=13, 3386/3.0=6, 3385/3.0=6...(15) HG2 PRO 58 - HA LEU 396 OK 15 76 - 20 - ~2162=2, 3380/3.8=2, 2.3/3341=2, 2.3/3345=2...(8) HG2 PRO 58 - HA LEU 96 OK 15 76 - 19 - ~2162=2, 3380/3.8=2, 2.3/3341=2, 2.3/3345=1...(8) HB VAL 119 - HA LEU 396 OK 12 93 - 13 - 2.1/1760=4, ~3946=2, ~3972=2, ~3976=1 HB VAL 119 - HA LEU 96 OK 12 93 - 13 - 2.1/1760=4, ~3946=2, ~3972=2, ~3976=1 HG2 PRO 40 - HA LEU 396 OK 11 89 - 12 - ~1182=3, 2.2/3343=1, 2.3/1555=1, 1119/4.8=1 HG3 GLU 114 - HA LEU 396 OK 11 93 - 12 - 3876/3.0=1, ~3879=1 HG2 PRO 40 - HA LEU 96 OK 11 89 - 12 - ~1182=3, 2.2/3343=1, 2.3/1555=1, 1119/4.8=1 HG3 GLU 114 - HA LEU 96 OK 11 93 - 11 - 3876/3.0=1, ~3879=1 HB2 PRO 38 - HA LEU 396 OK 10 89 - 11 - 3.9/639=2, 1119/4.8=1 HB2 PRO 38 - HA LEU 96 OK 10 89 - 11 - 3.9/639=2, 1119/4.8=1 HB2 GLN 64 - HA LEU 396 lone 10 100 - 10 - ~1182=3, 4.0/3369=1 HB2 GLN 64 - HA LEU 96 lone 9 100 - 9 - ~1182=3, 4.0/3369=1 HG3 GLU 85 - HA LEU 396 poor 8 71 - 12 - 2.5/331=1, 1.8/1390=1, 3030/3.0=1, ~3031=1...(6) QG GLU 54 - HA LEU 396 lone 8 83 - 10 - 8.3/3343=2, 3380/3.8=1, 2188/3.8=1 QG GLU 54 - HA LEU 96 lone 8 83 - 10 - 8.3/3343=2, 3380/3.8=1, 2188/3.8=1 HG3 GLU 85 - HA LEU 96 poor 8 71 - 11 - 2.5/331=1, 1.8/1390=1, 3030/3.0=1, ~3031=1...(6) HB2 LEU 89 - HA LEU 396 lone 7 87 - 8 - 4.0/3367=2, 5.7/3151=1, ~3200=1 QB GLN 107 - HA LEU 96 lone 7 92 - 8 - 3615/3.0=2, ~3618=1, 1748/3.8=1 HB2 LEU 89 - HA LEU 96 lone 7 87 - 8 - 4.0/3367=2, 5.7/3151=1 QB GLN 107 - HA LEU 396 lone 7 92 - 8 - 3615/3.0=2, ~3618=1, 1748/4.0=1 QG GLU 125 - HA LEU 396 lone 6 83 - 7 - 1748/4.0=1 QG GLU 125 - HA LEU 96 lone 5 83 - 7 - 1748/3.8=1 HG3 GLU 67 - HA LEU 396 lone 5 57 - 8 - 5.2/3367=2 HG3 GLU 67 - HA LEU 96 lone 5 57 - 8 - 5.2/3367=2 HG3 GLU 76 - HA LEU 396 lone 4 100 - 4 - HG3 GLU 76 - HA LEU 96 lone 4 100 - 3 - HB2 PRO 126 - HA LEU 396 lone 3 63 - 4 - HB2 PRO 126 - HA LEU 96 lone 3 63 - 4 - Peak 3345 from c13no.peaks (2.06, 4.07, 53.19 ppm; 4.60 A): 5 out of 24 assignments used, quality = 0.99: HB2 GLN 101 + HA LEU 396 OK 66 99 - 66 - 3507/4.0=9, ~462=8, 3506/4.0=8, ~3339=8...(25) HB2 GLN 101 + HA LEU 96 OK 66 99 - 66 - 3507/3.8=9, 3506/3.8=8, ~462=8, ~3339=8...(24) HG3 GLN 101 + HA LEU 396 OK 61 97 - 63 - 4092/4.0=9, 4101/3.0=7, 4090/3.0=7, ~3337=6...(26) HG3 GLN 101 + HA LEU 96 OK 61 97 - 62 - 4092/3.8=10, 4101/3.0=7, 4090/3.0=7, ~3337=6...(26) HB3 PRO 97 + HA LEU 396 OK 46 63 - 74 - 2.3/3408=12, 3.0/3383=10, 3400/4.8=8, 3.0/3341=6...(32) HB3 PRO 97 - HA LEU 96 OK 41 63 - 65 - 6.0=44, 2.3/3408=9, 7.2/931=4, ~3386=3...(14) HB3 PRO 58 - HA LEU 396 OK 21 96 - 22 - ~2162=2, 2141/3.8=2, 3.0/3341=2, ~1183=1...(11) HB3 PRO 58 - HA LEU 96 OK 21 96 - 22 - ~2162=2, 2141/3.8=2, 3.0/3341=1, ~1183=1...(11) QB GLU 99 - HA LEU 396 OK 20 89 - 23 - 7.4/3408=3, 6.6/3367=3, 1747/4.0=2, 5.6/918=2...(11) QB GLU 99 - HA LEU 96 OK 18 89 - 20 - 6.6/3367=3, 7.4/3408=2, 1747/3.8=2, 5.6/918=2...(9) HG LEU 68 - HA LEU 396 OK 13 76 - 17 - 2.1/806=2, 3.0/800=2, ~2509=2, 3.0/197=2...(6) HG LEU 68 - HA LEU 96 OK 13 76 - 17 - 2.1/806=2, 3.0/800=2, ~2509=2, 3.0/197=1...(7) HB2 GLU 125 - HA LEU 396 lone 9 100 - 9 - 4060/4.0=3, 4062/4.0=2 HB2 GLU 125 - HA LEU 96 lone 9 100 - 9 - 4060/3.8=3, 4062/3.8=2 QG PRO 38 - HA LEU 396 lone 8 89 - 9 - 4.8/639=1 QG PRO 38 - HA LEU 96 lone 8 89 - 9 - 4.8/639=1 HB3 PRO 38 - HA LEU 396 lone 8 89 - 9 - 3.9/639=2 HB3 PRO 38 - HA LEU 96 lone 8 89 - 9 - 3.9/639=2 HB2 GLU 41 - HA LEU 96 lone 7 97 - 8 - 2936/8.9=3 QB PRO 75 - HA LEU 96 poor 7 68 - 10 - 2696/3.7=2, ~2681=1, ~2676=1 QB PRO 75 - HA LEU 396 lone 7 68 - 10 - 2696/4.3=1, ~2681=1, ~2676=1 QG PRO 126 - HA LEU 396 lone 5 100 - 5 - QG PRO 126 - HA LEU 96 lone 4 100 - 4 - HB2 GLU 41 - HA LEU 396 lone 4 97 - 5 - Peak 3346 from c13no.peaks (6.54, -0.07, 21.49 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + QD2 LEU 96 OK 84 100 - 84 - 240=25, 2.2/252=22, 239/2.1=14, 3.9/2060=11...(33) QE TYR 52 + QD2 LEU 396 OK 84 100 - 84 - 240=25, 2.2/252=22, 239/2.1=14, 3.9/2060=11...(33) Peak 3347 from c13no.peaks (6.93, -0.07, 21.49 ppm; 3.53 A): 4 out of 6 assignments used, quality = 1.00: H LEU 96 + QD2 LEU 396 OK 87 100 - 87 - 1189=20, 1185/2.1=13, 1188/2.1=12, 3.0/3312=12...(36) H LEU 96 + QD2 LEU 96 OK 80 100 - 80 - 4.8=39, 1188/2.1=12, 1185/2.1=10, 3.6/3311=9...(20) QD PHE 92 + QD2 LEU 396 OK 63 95 - 67 - 2.2/167=13, 148/2.1=11, 153=11, 3.8/183=8...(21) QD PHE 92 + QD2 LEU 96 OK 63 95 - 66 - 2.2/167=13, 148/2.1=11, 153=11, 3.8/183=8...(21) HE22 GLN 59 - QD2 LEU 396 OK 21 89 - 24 - ~849=2, 3353/2.1=2, 3360/2.1=2, ~851=2...(10) HE22 GLN 59 - QD2 LEU 96 OK 21 89 - 24 - ~849=2, 3353/2.1=2, 3360/2.1=2, ~851=2...(10) Peak 3348 from c13no.peaks (6.85, -0.07, 21.49 ppm; 3.91 A): 0 out of 2 assignments used, low quality = 0.19: HE22 GLN 64 - QD2 LEU 96 OK 10 73 - 14 - 3430/6.5=5, 3430/3411=2, 926/3.2=2, ~917=2 HE22 GLN 64 - QD2 LEU 396 OK 10 73 - 14 - 3430/6.7=5, 926/3.1=2, 3430/3411=2, ~917=2 Peak 3349 from c13no.peaks (7.04, -0.07, 21.49 ppm; 4.26 A): 2 out of 6 assignments used, quality = 0.97: QE PHE 92 + QD2 LEU 396 OK 83 100 - 83 - 167=25, 165/2.1=17, 2.2/183=17, 2.2/153=16...(29) QE PHE 92 + QD2 LEU 96 OK 83 100 - 83 - 167=25, 2.2/183=17, 165/2.1=17, 2.2/153=16...(29) HD2 HIS 51 - QD2 LEU 96 OK 15 98 - 16 - 7.8/2060=4, 8.1/252=4, 3354/2.1=2, 1722/5.6=2 HD2 HIS 51 - QD2 LEU 396 OK 15 98 - 16 - 7.8/2060=4, 8.1/252=4, 3354/2.1=2, 1722/5.8=2 QD PHE 50 - QD2 LEU 96 OK 14 78 - 18 - 278/5.6=4, 8.1/2060=4, 8.2/252=3, 3354/2.1=2 QD PHE 50 - QD2 LEU 396 OK 14 78 - 17 - 8.1/2060=4, 8.2/252=3, 278/5.8=3, 3354/2.1=2 Peak 3350 from c13no.peaks (7.63, -0.07, 21.49 ppm; 4.89 A): 4 out of 14 assignments used, quality = 1.00: HE21 GLN 101 + QD2 LEU 396 OK 89 99 - 90 - 1202=18, 1201/2.1=14, 3.4/3505=11, 5.8/1752=10...(42) HE21 GLN 101 + QD2 LEU 96 OK 89 99 - 89 - 1202=18, 1201/2.1=14, 3.4/3505=11, 5.8/1752=10...(42) H ALA 95 + QD2 LEU 396 OK 83 95 - 87 - 1112=24, 2.9/3311=19, 4.6/1189=16, 1113/2.1=14...(27) H ALA 95 + QD2 LEU 96 OK 78 95 - 83 - 6.8=37, 2.9/3311=19, 4.6/1189=15, 1113/2.1=14...(24) HE21 GLN 59 - QD2 LEU 396 OK 40 98 - 41 - 849/3.1=6, 851/3.1=4, 1.7/3347=3, 3355/2.1=3...(15) HE21 GLN 59 - QD2 LEU 96 OK 39 98 - 40 - 849/3.2=6, 851/3.2=4, 1.7/3347=3, 3355/2.1=3...(14) H LEU 122 - QD2 LEU 396 OK 26 87 - 30 - 8.8/3949=4, 8.8/1753=4, 1328/3949=3, 616/3948=3...(11) H LEU 122 - QD2 LEU 96 OK 26 87 - 30 - 8.8/3949=4, 8.8/1753=4, 1328/3949=3, 616/3948=3...(12) HE21 GLN 64 - QD2 LEU 396 OK 26 71 - 36 - 1.7/3348=24, ~926=3, 917/3.1=3, 3361/2.1=2...(6) HE21 GLN 64 - QD2 LEU 96 OK 25 71 - 36 - 1.7/3348=24, ~926=3, 917/3.2=2, 3361/2.1=2...(6) H GLY 57 - QD2 LEU 396 OK 23 97 - 23 - 400/240=3, 400/240=3, 3355/2.1=2, 4.8/1751=1...(6) H GLY 57 - QD2 LEU 96 OK 22 97 - 23 - 400/240=3, 400/240=3, 3355/2.1=2, 4.8/1751=1...(6) H PHE 47 - QD2 LEU 396 lone 6 76 - 7 - H PHE 47 - QD2 LEU 96 lone 6 76 - 7 - Peak 3351 from c13no.peaks (7.91, -0.07, 21.49 ppm; 5.26 A): 2 out of 4 assignments used, quality = 0.97: H VAL 119 + QD2 LEU 396 OK 83 99 - 84 - 1315=24, 4.0/3949=21, 4.0/1753=21, 1314/2.1=19...(23) H VAL 119 + QD2 LEU 96 OK 83 99 - 84 - 1315=24, 4.0/3949=21, 4.0/1753=20, 1314/2.1=19...(23) H GLN 91 - QD2 LEU 396 OK 29 99 - 29 - 6.5/153=10, 8.6/167=6, 1160/3949=2, 1160/3949=2...(8) H GLN 91 - QD2 LEU 96 OK 28 99 - 29 - 6.5/153=10, 8.6/167=6, 1160/3949=2, 1160/3949=2...(8) Peak 3352 from c13no.peaks (8.49, -0.07, 21.49 ppm; 5.24 A): 2 out of 12 assignments used, quality = 1.00: H GLN 101 + QD2 LEU 396 OK 95 99 - 95 - 4.3/3465=20, 2.9/1752=18, 1141=18, ~3331=16...(37) H GLN 101 + QD2 LEU 96 OK 95 99 - 95 - 4.3/3465=20, 2.9/1752=18, 1141=18, ~3331=16...(37) H GLN 59 - QD2 LEU 396 OK 31 100 - 31 - 3358/2.1=3, 164/4.6=2, 3365/3.1=2, 841/1753=2...(14) H GLN 59 - QD2 LEU 96 OK 31 100 - 31 - 3358/2.1=3, 3365/3.2=2, 164/4.8=2, 841/1753=2...(14) H LEU 89 - QD2 LEU 396 OK 27 89 - 30 - 1141=5, 4.3/1744=3, 1140/2.1=3, 7.7/3351=2...(9) H LEU 89 - QD2 LEU 96 OK 27 89 - 30 - 1141=4, 4.3/1744=3, 1140/2.1=3, 7.7/3351=2...(9) H ALA 116 - QD2 LEU 396 OK 23 92 - 25 - 3358/2.1=3, 964/167=3, 964/167=3, 3365/3.1=1...(6) H ALA 116 - QD2 LEU 96 OK 23 92 - 25 - 3358/2.1=3, 964/167=3, 964/167=3, 3365/3.2=1...(6) H LEU 68 - QD2 LEU 396 OK 19 78 - 24 - 3365/3.1=2, 3358/2.1=2, 3.0/931=2, ~927=1...(9) H LEU 68 - QD2 LEU 96 OK 19 78 - 24 - 3358/2.1=2, 3365/3.2=2, 3.0/931=2, ~927=1...(9) H GLY 127 - QD2 LEU 396 OK 12 100 - 11 - 7.4/4064=2, 7.4/4060=2 H GLY 127 - QD2 LEU 96 OK 11 100 - 11 - 7.4/4064=2, 7.4/4060=2 Peak 3353 from c13no.peaks (6.92, 0.54, 26.34 ppm; 3.70 A): 4 out of 10 assignments used, quality = 1.00: H LEU 96 + QD1 LEU 396 OK 81 96 - 85 - 1188=18, 1189/2.1=16, 1185/2.1=13, 4.8/3314=9...(34) QD PHE 92 + QD1 LEU 396 OK 76 100 - 76 - 148=17, 2.2/165=13, 153/2.1=12, ~167=9...(28) H LEU 96 + QD1 LEU 96 OK 76 96 - 79 - 4.8=45, 1189/2.1=15, 1185/2.1=11, 1186/3.2=7...(19) QD PHE 92 + QD1 LEU 96 OK 75 100 - 75 - 148=17, 2.2/165=13, 153/2.1=12, ~167=9...(28) HE22 GLN 59 - QD1 LEU 396 OK 27 98 - 28 - ~849=2, 3347/2.1=2, 3360/2.1=2, ~851=2...(11) HE22 GLN 59 - QD1 LEU 96 OK 27 98 - 28 - ~849=2, 3347/2.1=2, 3360/2.1=2, ~851=2...(11) HE22 GLN 107 - QD1 LEU 96 OK 12 76 - 15 - 2.3/3619=6 HE22 GLN 107 - QD1 LEU 396 OK 11 76 - 14 - 2.3/3619=6 H PHE 50 - QD1 LEU 96 lone 3 63 - 5 - 777/5.6=1, 4.6/3354=1 H PHE 50 - QD1 LEU 396 lone 3 63 - 5 - 777/5.8=1, 4.6/3354=1 Peak 3354 from c13no.peaks (7.04, 0.54, 26.34 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.96: QE PHE 92 + QD1 LEU 396 OK 81 97 - 84 - 165=20, 167/2.1=19, 2.2/148=17, 2.2/182=15...(32) QE PHE 92 + QD1 LEU 96 OK 81 97 - 84 - 165=20, 167/2.1=19, 2.2/148=16, 2.2/182=15...(33) QD PHE 50 - QD1 LEU 96 OK 14 93 - 15 - 278/5.6=5, 8.2/251=3, 3349/2.1=2 QD PHE 50 - QD1 LEU 396 OK 14 93 - 15 - 1722/5.8=4, 8.2/251=3, 3349/2.1=2 HD2 HIS 51 - QD1 LEU 96 OK 12 100 - 12 - 8.1/251=3, 3349/2.1=3, 1722/5.6=2 HD2 HIS 51 - QD1 LEU 396 OK 12 100 - 12 - 8.1/251=4, 3349/2.1=3, 1722/5.8=2 Peak 3355 from c13no.peaks (7.62, 0.54, 26.34 ppm; 4.77 A): 4 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + QD1 LEU 396 OK 88 100 - 88 - 1201=17, 1202/2.1=16, 1.7/1209=12, 5.8/3331=11...(39) HE21 GLN 101 + QD1 LEU 96 OK 88 100 - 88 - 1201=17, 1202/2.1=16, 1.7/1209=12, 5.8/3331=11...(39) H ALA 95 + QD1 LEU 396 OK 87 100 - 87 - 1112/2.1=19, 1113=15, ~3311=12, 4.6/1188=12...(32) H ALA 95 + QD1 LEU 96 OK 85 100 - 86 - 6.8=34, 1112/2.1=19, 1111/5.6=14, ~3311=12...(26) HE21 GLN 59 - QD1 LEU 396 OK 40 100 - 40 - 849/3.1=6, 851/3.1=4, 1.7/3353=3, 3350/2.1=2...(15) HE21 GLN 59 - QD1 LEU 96 OK 39 100 - 39 - 849/3.2=6, 851/3.2=4, 1.7/3353=3, 3350/2.1=2...(14) H GLY 57 - QD1 LEU 396 OK 21 100 - 21 - 400/239=2, 400/239=2, 3350/2.1=1, 3428/5.3=1 H GLY 57 - QD1 LEU 96 OK 21 100 - 21 - 400/239=2, 400/239=2, 3350/2.1=1, 3428/5.3=1 H LEU 122 - QD1 LEU 396 OK 18 68 - 26 - 8.8/3951=4, 8.8/1754=3, 4.6/3356=3, 1328/3951=2...(8) H LEU 122 - QD1 LEU 96 OK 17 68 - 26 - 8.8/3951=4, 8.8/1754=3, 4.6/3356=3, 1328/3951=2...(8) Peak 3356 from c13no.peaks (7.95, 0.54, 26.34 ppm; 4.92 A): 4 out of 12 assignments used, quality = 0.93: H VAL 104 + QD1 LEU 396 OK 61 87 - 70 - 2.9/3591=17, ~3592=14, 725=14, 3.0/3590=12...(20) H VAL 104 + QD1 LEU 96 OK 60 87 - 69 - 2.9/3591=17, 725=14, ~3592=13, 3.0/3590=11...(20) H GLY 121 + QD1 LEU 396 OK 31 87 - 36 - 6.6/3951=9, 6.6/1754=8, 6.9/3947=7, 7.8/1314=5...(7) H GLY 121 + QD1 LEU 96 OK 31 87 - 36 - 6.6/3951=9, 6.6/1754=8, 6.9/3947=7, 7.8/1314=5...(7) H ALA 115 - QD1 LEU 396 OK 23 100 - 23 - 2.9/1679=10, 1286/3.1=2, 4.6/3358=2, 3.6/927=1...(7) H ALA 115 - QD1 LEU 96 OK 23 100 - 23 - 2.9/1679=10, 1286/3.2=2, 4.6/3358=2, 3.6/927=1...(6) H ARG 70 - QD1 LEU 396 OK 12 93 - 12 - 3293/3318=1 H ARG 70 - QD1 LEU 96 OK 11 93 - 12 - 3293/3318=1 H GLU 41 - QD1 LEU 396 lone 9 92 - 9 - 725=2, 7.4/3359=1 H GLU 41 - QD1 LEU 96 lone 9 92 - 9 - 725=1, 7.4/3359=1 H GLY 128 - QD1 LEU 396 lone 5 99 - 5 - 629/182=1 H GLY 128 - QD1 LEU 96 lone 5 99 - 5 - Peak 3357 from c13no.peaks (8.12, 0.54, 26.34 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.97: H LEU 93 + QD1 LEU 396 OK 83 97 - 85 - 3.0/3261=18, 768=16, 4.5/148=13, ~3260=13...(30) H LEU 93 + QD1 LEU 96 OK 81 97 - 84 - 3.0/3261=18, 768=15, 4.5/148=13, 4.7/3318=12...(28) H LEU 62 - QD1 LEU 396 OK 36 100 - 36 - 886/3.1=3, 186/4.6=3, 5.0/3320=3, 187/165=3...(12) H LEU 62 - QD1 LEU 96 OK 35 100 - 35 - 886/3.2=3, 187/165=3, 186/4.8=3, 5.0/3320=3...(12) H GLN 64 - QD1 LEU 396 OK 17 100 - 17 - 911/3.1=2, 3.6/3321=1, 3369/4.0=1, 1726/5.8=1 H GLN 64 - QD1 LEU 96 OK 16 100 - 17 - 911/3.2=2, 3.6/3321=1, 3369/3.8=1 H LEU 45 - QD1 LEU 396 OK 15 95 - 15 - 4.0/3320=2, 3369/4.0=1, 130/6.4=1, 2.9/3332=1 H LEU 45 - QD1 LEU 96 OK 15 95 - 15 - 4.0/3320=2, 3369/3.8=1, 130/6.4=1, 2.9/3332=1 Peak 3358 from c13no.peaks (8.49, 0.54, 26.34 ppm; 4.72 A): 2 out of 12 assignments used, quality = 0.99: H GLN 101 + QD1 LEU 396 OK 90 99 - 91 - 2.9/3331=21, 1140=14, 4.3/1609=14, 1141/2.1=13...(33) H GLN 101 + QD1 LEU 96 OK 90 99 - 91 - 2.9/3331=21, 1140=14, 4.3/1609=14, 1141/2.1=13...(33) H GLN 59 - QD1 LEU 396 OK 29 100 - 29 - 3352/2.1=2, 4.1/3324=2, 4.6/3359=2, 164/4.6=2...(10) H GLN 59 - QD1 LEU 96 OK 29 100 - 29 - 3352/2.1=2, 4.1/3324=2, 4.6/3359=2, 3365/3.2=2...(10) H ALA 116 - QD1 LEU 396 OK 26 92 - 28 - 3.7/1679=8, 964/165=2, 964/165=2, 4.6/3356=2...(6) H ALA 116 - QD1 LEU 96 OK 26 92 - 28 - 3.7/1679=8, 964/165=2, 964/165=2, 4.6/3356=2...(6) H LEU 89 - QD1 LEU 396 OK 21 89 - 24 - 1141/2.1=3, 1140=3, 4.3/3319=2, 3365/3.1=1 H LEU 89 - QD1 LEU 96 OK 21 89 - 23 - 1141/2.1=3, 1140=3, 4.3/3319=2, 3365/3.2=1 H LEU 68 - QD1 LEU 396 OK 17 78 - 22 - 3.0/927=2, 3365/3.1=2, 3352/2.1=1, ~914=1...(7) H LEU 68 - QD1 LEU 96 OK 17 78 - 22 - 3.0/927=2, 3365/3.2=2, 3352/2.1=1, 3367/3.8=1...(6) H GLY 127 - QD1 LEU 396 lone 7 100 - 7 - H GLY 127 - QD1 LEU 96 lone 7 100 - 7 - Peak 3359 from c13no.peaks (8.57, 0.54, 26.34 ppm; 5.01 A): 6 out of 10 assignments used, quality = 0.94: H GLN 105 + QD1 LEU 396 OK 60 98 - 61 - 1220=19, 3.6/3591=16, 3.6/3590=11, 4.4/3589=9...(17) H GLN 105 + QD1 LEU 96 OK 58 98 - 59 - 1220=17, 3.6/3591=16, 3.6/3590=11, 4.4/3589=9...(16) H GLY 39 + QD1 LEU 396 OK 23 97 - 23 - 114/6.4=8, 2.9/927=2, 640/7.9=2, 639/4.0=2...(9) H GLY 39 + QD1 LEU 96 OK 22 97 - 23 - 114/6.4=8, 2.9/927=2, 639/3.8=2, 640/8.0=2...(10) H GLU 60 + QD1 LEU 396 OK 20 97 - 21 - 863/3.1=3, 4.6/3358=2, 5.6/3322=2, 7.6/3357=2...(7) H GLU 60 + QD1 LEU 96 OK 20 97 - 20 - 863/3.2=2, 4.6/3358=2, 5.6/3322=2, 7.6/3357=2...(7) H CYS 69 - QD1 LEU 396 poor 8 83 - 10 - 3.6/927=2, 4.7/3358=1, 4.7/3356=1 H CYS 69 - QD1 LEU 96 poor 8 83 - 10 - 3.6/927=2, 4.7/3358=1, 4.7/3356=1 H SER 79 - QD1 LEU 396 lone 4 68 - 5 - H SER 79 - QD1 LEU 96 lone 3 68 - 5 - Peak 3360 from c13no.peaks (6.92, 1.87, 25.04 ppm; 3.83 A): 4 out of 10 assignments used, quality = 0.99: H LEU 96 + HG LEU 396 OK 78 96 - 81 - 1185=17, 1189/2.1=17, 1188/2.1=13, 4.8/932=9...(29) H LEU 96 + HG LEU 96 OK 67 96 - 70 - 5.2=39, 1189/2.1=16, 1188/2.1=13, 1186/3.0=7...(11) QD PHE 92 + HG LEU 396 OK 60 100 - 61 - 148/2.1=14, 153/2.1=13, ~167=10, ~165=9...(15) QD PHE 92 + HG LEU 96 OK 60 100 - 60 - 148/2.1=13, 153/2.1=13, ~167=10, ~165=8...(15) HE22 GLN 59 - HG LEU 396 OK 22 98 - 23 - ~849=3, 3353/2.1=3, 3347/2.1=2, ~851=2...(11) HE22 GLN 59 - HG LEU 96 OK 22 98 - 22 - ~849=3, 3353/2.1=3, 3347/2.1=2, ~851=2...(11) HE22 GLN 107 - HG LEU 96 poor 9 76 - 12 - ~3619=7, 3353/2.1=1 HE22 GLN 107 - HG LEU 396 poor 8 76 - 11 - ~3619=6, 3353/2.1=1 H PHE 50 - HG LEU 396 lone 3 63 - 5 - 7.7/793=1, 777/6.3=1 H PHE 50 - HG LEU 96 lone 3 63 - 5 - 7.7/793=1 Peak 3361 from c13no.peaks (7.63, 1.87, 25.04 ppm; 4.98 A): 4 out of 14 assignments used, quality = 1.00: HE21 GLN 101 + HG LEU 396 OK 77 99 - 78 - 1202/2.1=18, 1201/2.1=14, 1198/3.0=10, ~1209=10...(26) HE21 GLN 101 + HG LEU 96 OK 76 99 - 77 - 1202/2.1=18, 1201/2.1=14, ~1209=10, 1198/3.0=10...(26) H ALA 95 + HG LEU 396 OK 73 95 - 78 - 1112/2.1=19, 1113/2.1=15, ~3311=13, 4.6/1185=13...(19) H ALA 95 + HG LEU 96 OK 71 95 - 75 - 7.5=29, 1112/2.1=19, 1113/2.1=15, ~3311=13...(16) HE21 GLN 59 - HG LEU 396 OK 33 98 - 33 - 849/3.0=7, 851/3.0=5, 1.7/3360=3, 3355/2.1=3...(12) HE21 GLN 59 - HG LEU 96 OK 32 98 - 32 - 849/3.0=6, 851/3.0=5, 1.7/3360=3, 3355/2.1=3...(11) HE21 GLN 64 - HG LEU 396 OK 19 71 - 27 - ~3348=18, ~926=3, 917/3.0=3, 3350/2.1=2 HE21 GLN 64 - HG LEU 96 OK 19 71 - 27 - ~3348=18, ~926=3, 917/3.0=3, 3350/2.1=2 H LEU 122 - HG LEU 96 OK 18 87 - 21 - 4.6/1319=2, 616/3944=2, 616/3944=2, 3350/2.1=2...(11) H LEU 122 - HG LEU 396 OK 18 87 - 21 - 4.6/1319=2, 616/3944=2, 616/3944=2, 3350/2.1=2...(10) H GLY 57 - HG LEU 396 poor 10 97 - 10 - 3355/2.1=2, 3350/2.1=2, 3428/6.2=1, 3364/3.0=1 H GLY 57 - HG LEU 96 lone 10 97 - 10 - 3355/2.1=2, 3350/2.1=2, 3428/5.8=1 H PHE 47 - HG LEU 396 lone 3 76 - 4 - H PHE 47 - HG LEU 96 lone 3 76 - 4 - Peak 3362 from c13no.peaks (6.93, 0.92, 41.54 ppm; 4.38 A): 4 out of 6 assignments used, quality = 1.00: H LEU 96 + HB3 LEU 96 OK 100 100 - 100 - 3.8=100 H LEU 96 + HB3 LEU 396 OK 89 100 - 89 - 1189/3.1=18, 1185/3.0=14, 1188/3.1=14, 4.8/908=11...(35) QD PHE 92 + HB3 LEU 396 OK 67 95 - 71 - 153/3.1=14, 148/3.1=13, ~167=10, ~165=9...(23) QD PHE 92 + HB3 LEU 96 OK 66 95 - 70 - 153/3.2=14, 148/3.2=13, ~167=10, ~165=8...(23) HE22 GLN 59 - HB3 LEU 396 OK 29 89 - 32 - ~849=5, 1.7/851=4, 3363/1.8=3, 3353/3.1=2...(12) HE22 GLN 59 - HB3 LEU 96 OK 28 89 - 32 - ~849=5, 1.7/851=4, 3363/1.8=3, 3353/3.2=2...(12) Peak 3363 from c13no.peaks (6.93, 1.54, 41.54 ppm; 4.22 A): 4 out of 6 assignments used, quality = 1.00: H LEU 96 + HB2 LEU 96 OK 100 100 - 100 - 3.8=100 H LEU 96 + HB2 LEU 396 OK 86 100 - 87 - 1189/3.1=17, 1185/3.0=14, 1188/3.1=13, 4.8/910=10...(33) QD PHE 92 + HB2 LEU 396 OK 59 95 - 63 - 153/3.1=13, 148/3.1=12, ~167=9, ~165=8...(17) QD PHE 92 + HB2 LEU 96 OK 58 95 - 61 - 153/3.2=13, 148/3.2=12, ~167=9, ~165=8...(17) HE22 GLN 59 - HB2 LEU 396 OK 27 89 - 30 - 1.7/849=6, ~851=3, 3362/1.8=3, 3353/3.1=2...(11) HE22 GLN 59 - HB2 LEU 96 OK 26 89 - 30 - 1.7/849=6, ~851=3, 3362/1.8=3, 3353/3.2=2...(11) Peak 3364 from c13no.peaks (7.62, 1.54, 41.54 ppm; 5.11 A): 4 out of 10 assignments used, quality = 1.00: HE21 GLN 101 + HB2 LEU 396 OK 85 100 - 85 - 1202/3.1=16, 1201/3.1=13, 1198=12, 5.8/3339=10...(32) HE21 GLN 101 + HB2 LEU 96 OK 84 100 - 84 - 1202/3.2=16, 1201/3.2=12, 1198=12, 5.8/3339=10...(32) H ALA 95 + HB2 LEU 96 OK 79 100 - 79 - 7.1=38, 1112/3.2=18, 1111/5.9=15, 1113/3.2=14...(14) H ALA 95 + HB2 LEU 396 OK 77 100 - 78 - 1112/3.1=18, 1113/3.1=14, 445/3.8=12, ~3311=11...(21) HE21 GLN 59 - HB2 LEU 396 OK 43 100 - 43 - 849=9, 851/1.8=6, 1.7/3363=4, 452/3.8=3...(16) HE21 GLN 59 - HB2 LEU 96 OK 43 100 - 43 - 849=8, 851/1.8=6, 1.7/3363=4, 452/3.8=3...(17) H GLY 57 - HB2 LEU 396 OK 15 100 - 15 - 3428/4.8=2, 3355/3.1=2, 3350/3.1=1, 452/3.8=1 H GLY 57 - HB2 LEU 96 OK 14 100 - 14 - 3428/4.8=2, 3355/3.2=1, 3350/3.2=1, 452/3.8=1 H LEU 122 - HB2 LEU 396 lone 7 68 - 10 - 3350/3.1=2, 3361/3.0=1, 3355/3.1=1 H LEU 122 - HB2 LEU 96 lone 7 68 - 10 - 3350/3.2=2, 1326/3.0=1, 3355/3.2=1 Peak 3365 from c13no.peaks (8.51, 1.54, 41.54 ppm; 5.33 A): 2 out of 12 assignments used, quality = 0.96: H GLN 101 + HB2 LEU 396 OK 80 98 - 82 - 2.9/3339=18, 1141/3.1=14, ~3331=13, ~3335=12...(21) H GLN 101 + HB2 LEU 96 OK 79 98 - 81 - 2.9/3339=18, 1141/3.2=14, ~3331=13, ~3335=12...(21) H LEU 68 - HB2 LEU 396 OK 25 99 - 25 - 3367/3.0=3, 3.0/914=3, ~903=2, 972=1...(9) H LEU 68 - HB2 LEU 96 OK 24 99 - 24 - 3367/3.0=3, 3.0/914=2, ~903=2, 972=1...(9) H GLN 59 - HB2 LEU 396 OK 24 90 - 26 - 6.9/849=3, 3358/3.1=2, 3352/3.1=2, 4.6/863=2...(10) H GLN 59 - HB2 LEU 96 OK 23 90 - 25 - 6.9/849=3, 3358/3.2=2, 3352/3.2=2, 4.6/863=2...(10) H ALA 116 - HB2 LEU 396 OK 17 100 - 17 - 3358/3.1=2, 3367/3.0=2, 3352/3.1=2, 965/3.8=1 H LEU 89 - HB2 LEU 396 OK 17 100 - 17 - 1141/3.1=3, 1140/3.1=2, 3367/3.0=2, 468/3.8=2 H ALA 116 - HB2 LEU 96 OK 17 100 - 17 - 3358/3.2=2, 3367/3.0=2, 3352/3.2=2, 965/3.8=1 H LEU 89 - HB2 LEU 96 OK 16 100 - 16 - 1141/3.2=3, 1140/3.2=2, 3367/3.0=2, 468/3.8=2 H GLY 127 - HB2 LEU 396 lone 4 90 - 4 - H GLY 127 - HB2 LEU 96 lone 4 90 - 4 - Peak 3366 from c13no.peaks (6.93, 4.07, 53.19 ppm; 4.37 A): 4 out of 6 assignments used, quality = 1.00: H LEU 96 + HA LEU 96 OK 100 100 - 100 - 3.0=100 H LEU 96 + HA LEU 396 OK 84 100 - 85 - 1189/4.0=15, 460=13, 1188/4.0=12, 4.8/3312=11...(28) QD PHE 92 + HA LEU 396 OK 52 95 - 55 - 153/4.0=12, 148/4.0=11, 3362/3.0=6, 3363/3.0=5...(18) QD PHE 92 + HA LEU 96 OK 51 95 - 54 - 153/3.8=12, 148/3.8=11, 3362/3.0=5, 3360/3.7=5...(18) HE22 GLN 59 - HA LEU 396 OK 26 89 - 29 - ~849=4, ~851=3, 3363/3.0=2, 3362/3.0=2...(12) HE22 GLN 59 - HA LEU 96 OK 25 89 - 29 - ~849=4, ~851=3, 3363/3.0=2, 3362/3.0=2...(12) Peak 3367 from c13no.peaks (8.52, 4.07, 53.19 ppm; 5.32 A): 4 out of 14 assignments used, quality = 0.91: H GLN 101 + HA LEU 96 OK 62 89 - 70 - 1141/3.8=11, ~462=11, ~3339=10, ~3509=10...(18) H GLN 101 + HA LEU 396 OK 61 89 - 69 - ~462=11, 1141/4.0=11, ~3339=11, ~3509=10...(17) H LEU 68 + HA LEU 396 OK 24 100 - 24 - 3365/3.0=3, 4.0/800=2, 4.0/197=2, ~914=1...(12) H LEU 68 + HA LEU 96 OK 23 100 - 23 - 3365/3.0=2, 4.0/800=2, 4.0/197=2, ~914=1...(12) H LEU 89 - HA LEU 96 OK 20 99 - 20 - 1141/3.8=3, 4.3/3151=2, 1140/3.8=2, 3365/3.0=2...(6) H LEU 89 - HA LEU 396 OK 19 99 - 19 - 1141/4.0=3, 4.3/3151=2, 1140/4.0=2, 3365/3.0=2...(6) H ALA 116 - HA LEU 96 OK 16 99 - 16 - 3365/3.0=2, 965/3.0=2, 4.6/3368=1, 3358/3.8=1 H ALA 116 - HA LEU 396 OK 16 99 - 16 - 3365/3.0=2, 965/3.0=2, 4.6/3368=1, 3358/4.0=1 H GLN 59 - HA LEU 396 OK 15 73 - 21 - 3365/3.0=2, 164/3.0=2, 6.9/3366=1, 3358/4.0=1...(11) H GLN 59 - HA LEU 96 OK 15 73 - 21 - 3365/3.0=2, 164/3.0=2, 6.9/3366=1, 3358/3.8=1...(11) H SER 79 - HA LEU 396 lone 5 65 - 8 - 6.4/3343=2 H SER 79 - HA LEU 96 lone 5 65 - 8 - 6.4/3343=2 H GLY 127 - HA LEU 96 lone 3 73 - 4 - H GLY 127 - HA LEU 396 lone 3 73 - 4 - Peak 3368 from c13no.peaks (7.78, 4.07, 53.19 ppm; 5.50 A): 6 out of 10 assignments used, quality = 0.93: H GLY 94 + HA LEU 396 OK 65 100 - 66 - 1181/4.0=14, 423/6.0=11, 434/5.4=9, 432/3.0=9...(18) H GLY 94 + HA LEU 96 OK 65 100 - 65 - 1181/3.8=13, 423/5.8=13, 434/5.4=11, 1177/4.6=10...(17) H ALA 61 + HA LEU 396 OK 17 98 - 17 - 4.6/3369=3, 2.9/919=2, 1725/4.9=2, 423/6.0=1...(6) H ALA 61 + HA LEU 96 OK 17 98 - 17 - 4.6/3369=3, 2.9/919=2, 1725/4.6=2, 423/5.8=1...(6) H ALA 117 + HA LEU 396 OK 12 83 - 14 - 4.6/3367=2, 1297/3.0=1, 575/3.8=1, 2.9/920=1 H ALA 117 + HA LEU 96 OK 12 83 - 14 - 4.6/3367=2, 1297/3.0=1, 2.9/920=1, 575/3.8=1 H VAL 77 - HA LEU 396 lone 9 100 - 9 - 8.8/3343=1, 1019/3.0=1 H VAL 77 - HA LEU 96 lone 9 100 - 9 - 8.8/3343=1, 1019/3.0=1 H ARG 123 - HA LEU 396 lone 2 73 - 3 - H ARG 123 - HA LEU 96 lone 2 73 - 3 - Peak 3369 from c13no.peaks (8.11, 4.07, 53.19 ppm; 5.50 A): 10 out of 10 assignments used, quality = 0.92: H LEU 93 + HA LEU 396 OK 35 71 - 50 - 768/4.0=10, 4.6/3368=9, ~1864=5, 4.5/3366=5...(15) H LEU 93 + HA LEU 96 OK 35 71 - 49 - 768/3.8=10, 4.6/3368=8, 4.5/3366=5, 4.7/3288=5...(16) H LEU 62 + HA LEU 396 OK 26 97 - 27 - 186/3.0=4, 3357/4.0=3, 886/3.0=3, 4.6/3368=2...(11) H LEU 62 + HA LEU 96 OK 26 97 - 27 - 186/3.0=4, 3357/3.8=3, 886/3.0=3, 4.6/3368=2...(11) H ALA 102 + HA LEU 396 OK 23 65 - 36 - 483/4.8=9, 1212/4.0=7, 4.5/3367=6, 3437/7.3=6...(8) H ALA 102 + HA LEU 96 OK 23 65 - 35 - 483/4.8=9, 1212/3.8=7, 4.5/3367=6, 3437/7.3=6...(7) H LEU 45 + HA LEU 396 OK 13 100 - 13 - 130/5.4=2, 682/3.8=1, 3357/4.0=1, 686/4.9=1 H LEU 45 + HA LEU 96 OK 13 100 - 13 - 130/5.4=2, 3357/3.8=1, 682/3.8=1, 686/4.6=1 H GLN 64 + HA LEU 396 OK 11 83 - 13 - 3.6/920=2, 911/3.0=2, 3357/4.0=2, 909/5.7=1 H GLN 64 + HA LEU 96 OK 10 83 - 12 - 3.6/920=2, 911/3.0=2, 3357/3.8=2 Peak 3370 from c13no.peaks (4.77, 2.58, 31.19 ppm; 3.35 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB2 PRO 97 OK 100 100 - 100 - 2.3=100 HA PRO 97 + HB2 PRO 397 OK 86 100 - 86 - 3400/1.8=15, 2.3/3371=14, 3409/2.3=11, 3384/3.0=11...(38) Peak 3371 from c13no.peaks (2.58, 2.03, 31.19 ppm; 2.94 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 97 + HB3 PRO 97 OK 100 100 - 100 - 1.8=100 HB2 PRO 97 + HB3 PRO 397 OK 78 100 - 78 - 3391=13, 3370/2.3=11, 2.3/3400=10, 3388/2.3=10...(38) HB2 CYS 69 - HB3 PRO 397 lone 4 85 - 5 - HG2 MET 83 - HB3 PRO 397 lone 4 95 - 4 - HB2 CYS 69 - HB3 PRO 97 lone 4 85 - 4 - HG2 MET 83 - HB3 PRO 97 lone 4 95 - 4 - HD3 ARG 44 - HB3 PRO 397 lone 1 68 - 2 - ~649=1 HD3 ARG 44 - HB3 PRO 97 lone 1 68 - 2 - ~649=1 Peak 3373 from c13no.peaks (3.23, 2.03, 31.19 ppm; 4.06 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + HB3 PRO 97 OK 100 100 - 100 - 3.0=100 HD3 PRO 97 + HB3 PRO 397 OK 94 100 - 94 - 3.0/3371=16, 3.6/3400=14, ~3384=12, ~3388=11...(50) HA LEU 73 - HB3 PRO 397 OK 21 100 - 21 - 3389/2.3=3, 3397/1.8=2, 1110/3.0=2, ~3376=1...(8) HA LEU 73 - HB3 PRO 97 OK 21 100 - 20 - 3389/2.3=2, 3397/1.8=2, 1110/3.0=2, ~3376=1...(9) QD ARG 103 - HB3 PRO 397 OK 17 95 - 18 - 3397/1.8=2, 3389/2.3=2, 1110/3.0=2, 3552/5.0=2...(6) QD ARG 103 - HB3 PRO 97 OK 16 95 - 17 - 3397/1.8=2, 3389/2.3=2, 1110/3.0=2, 3552/5.0=2...(6) QD ARG 124 - HB3 PRO 397 OK 11 97 - 11 - 3397/1.8=2, 1115/2.3=1, 3389/2.3=1 QD ARG 124 - HB3 PRO 97 OK 10 97 - 10 - 3397/1.8=1, 1115/2.3=1, 3389/2.3=1 HD2 ARG 70 - HB3 PRO 397 lone 9 100 - 8 - HD2 ARG 70 - HB3 PRO 97 lone 8 100 - 8 - HB2 PHE 50 - HB3 PRO 397 poor 7 63 - 11 - ~275=1 HB2 PHE 50 - HB3 PRO 97 poor 7 63 - 10 - ~275=1 QD ARG 46 - HB3 PRO 397 lone 3 76 - 4 - QD ARG 46 - HB3 PRO 97 lone 3 76 - 4 - Peak 3374 from c13no.peaks (0.90, 3.24, 50.60 ppm; 3.61 A): 6 out of 20 assignments used, quality = 1.00: QG2 ILE 100 + HD3 PRO 397 OK 73 100 - 74 - 1614=8, 3465/5.3=7, 3.0/2728=7, 2.1/3378=6...(33) QG2 ILE 100 + HD3 PRO 97 OK 73 100 - 73 - 1614=9, 3465/5.3=7, 3.0/2728=7, 2.1/3378=6...(33) HB3 LEU 96 + HD3 PRO 97 OK 68 90 - 75 - 4.8=43, 3.2/3414=11, ~3413=7, 3.2/3376=7...(18) HB3 LEU 96 + HD3 PRO 397 OK 67 90 - 74 - 3.2/3414=11, ~3413=7, 3.0/3383=7, 3.2/3376=6...(33) QD1 ILE 100 + HD3 PRO 397 OK 49 73 - 67 - 2728=9, 2727/3.0=6, ~3375=6, 2726/2.3=6...(32) QD1 ILE 100 + HD3 PRO 97 OK 49 73 - 67 - 2728=9, 2727/3.0=6, 2726/2.3=6, ~3375=6...(32) QD2 LEU 118 - HD3 PRO 397 OK 10 97 - 11 - 3933/2.3=2, 3938/1.8=1 QD2 LEU 118 - HD3 PRO 97 poor 10 97 - 10 - 3933/2.3=2, 3938/1.8=1 QG1 VAL 88 - HD3 PRO 97 lone 6 100 - 6 - QG1 VAL 88 - HD3 PRO 397 lone 6 100 - 6 - QD2 LEU 86 - HD3 PRO 397 lone 6 93 - 6 - 2.1/3061=1 QD2 LEU 86 - HD3 PRO 97 lone 6 93 - 6 - 2.1/3061=1 QD1 LEU 118 - HD3 PRO 397 lone 5 63 - 8 - QD1 LEU 118 - HD3 PRO 97 lone 5 63 - 8 - QG1 VAL 77 - HD3 PRO 97 lone 4 100 - 4 - QG1 VAL 77 - HD3 PRO 397 lone 4 100 - 4 - ?HB3 LEU 73 - HD3 PRO 397 lone 3 100 - 3 - ?HB3 LEU 73 - HD3 PRO 97 lone 3 100 - 3 - QG2 VAL 77 - HD3 PRO 97 lone 3 87 - 3 - QG2 VAL 77 - HD3 PRO 397 lone 3 87 - 3 - Peak 3375 from c13no.peaks (1.58, 3.82, 50.60 ppm; 4.35 A): 2 out of 12 assignments used, quality = 0.96: HG12 ILE 100 + HD2 PRO 397 OK 80 100 - 80 - 3386/2.3=9, 3377/1.8=9, 3469/5.3=8, ~2727=8...(33) HG12 ILE 100 + HD2 PRO 97 OK 80 100 - 80 - 3386/2.3=9, 3377/1.8=9, 3469/5.3=8, ~2727=8...(31) QG ARG 66 - HD2 PRO 397 OK 11 95 - 11 - 2417=1, 1186/4.8=1 QG ARG 66 - HD2 PRO 97 OK 10 95 - 11 - 2417=1, 1186/4.8=1 HB3 LEU 122 - HD2 PRO 397 lone 9 98 - 9 - ~4007=1, 3377/1.8=1, 3386/2.3=1 HB3 LEU 122 - HD2 PRO 97 lone 9 98 - 9 - ~4007=1, 3377/1.8=1, 3386/2.3=1 QG ARG 74 - HD2 PRO 97 lone 9 99 - 9 - 3377/1.8=1, 6.6/3415=1 QG ARG 74 - HD2 PRO 397 lone 9 99 - 9 - 6.6/3415=1, 3377/1.8=1 QB ALA 63 - HD2 PRO 397 lone 4 60 - 7 - QB ALA 63 - HD2 PRO 97 lone 4 60 - 7 - ?HB3 LEU 73 - HD2 PRO 397 lone 0 51 - 1 - ?HB3 LEU 73 - HD2 PRO 97 lone 0 51 - 1 - Peak 3376 from c13no.peaks (0.54, 3.24, 50.60 ppm; 4.92 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HD3 PRO 97 OK 97 100 - 97 - 5.3=82, 2.1/3414=23, ~3413=17, 3415/1.8=13...(34) QD1 LEU 96 + HD3 PRO 397 OK 95 100 - 95 - 2.1/3414=23, ~3413=17, 3314/5.3=14, ~3411=13...(44) ?HB3 LEU 73 - HD3 PRO 397 OK 29 76 - 38 - 3415/1.8=5, 1188/4.8=5, 915/3.8=5, 1742/5.3=5...(9) ?HB3 LEU 73 - HD3 PRO 97 OK 28 76 - 37 - 3415/1.8=5, 1188/4.8=5, 915/3.8=5, 1742/5.3=4...(8) Peak 3377 from c13no.peaks (1.57, 3.24, 50.60 ppm; 4.34 A): 4 out of 14 assignments used, quality = 0.99: HG12 ILE 100 + HD3 PRO 397 OK 81 99 - 81 - 3375/1.8=13, 2.1/2728=11, 3386/2.3=9, 3469/5.3=8...(34) HG12 ILE 100 + HD3 PRO 97 OK 81 99 - 81 - 3375/1.8=13, 2.1/2728=11, 3386/2.3=9, 3469/5.3=8...(34) HB2 LEU 96 + HD3 PRO 97 OK 60 65 - 92 - 4.8=75, 3.2/3414=16, ~3413=10, 3.2/3376=10...(22) HB2 LEU 96 + HD3 PRO 397 OK 56 65 - 85 - 3.2/3414=16, ~3413=11, 3.2/3376=10, 3.0/3383=9...(36) HB3 LEU 122 - HD3 PRO 97 OK 12 100 - 12 - 3.1/4007=2, 3375/1.8=2, 3386/2.3=1 HB3 LEU 122 - HD3 PRO 397 OK 12 100 - 12 - 3.1/4007=2, 3375/1.8=2, 3386/2.3=1 QG ARG 74 - HD3 PRO 97 OK 12 92 - 13 - 3375/1.8=2, 6.6/3376=1 QG ARG 74 - HD3 PRO 397 OK 11 92 - 12 - 3375/1.8=1, 6.6/3376=1 QG ARG 66 - HD3 PRO 397 poor 9 83 - 10 - 3375/1.8=2, 1186/4.8=1 QG ARG 66 - HD3 PRO 97 poor 9 83 - 10 - 3375/1.8=2, 1186/4.8=1 QB ALA 63 - HD3 PRO 397 lone 5 78 - 6 - 3386/2.3=1 QB ALA 63 - HD3 PRO 97 lone 5 78 - 6 - ?HB3 LEU 73 - HD3 PRO 97 lone 1 52 - 1 - ?HB3 LEU 73 - HD3 PRO 397 lone 1 52 - 1 - Peak 3378 from c13no.peaks (1.82, 3.24, 50.60 ppm; 4.23 A): 2 out of 24 assignments used, quality = 0.95: HB ILE 100 + HD3 PRO 397 OK 78 100 - 78 - 3459=10, 3458/3.0=9, 2.1/1614=9, 3.2/2728=9...(31) HB ILE 100 + HD3 PRO 97 OK 78 100 - 78 - 3459=10, 3458/3.0=9, 2.1/1614=9, 3.2/2728=9...(29) HG3 PRO 112 - HD3 PRO 397 OK 23 100 - 23 - ~3759=2, ~3771=2, ~3758=2, 2.3/3379=2...(8) HG3 PRO 112 - HD3 PRO 97 OK 23 100 - 23 - ~3759=2, ~3771=2, ~3758=2, 2.3/3379=2...(8) HG2 ARG 103 - HD3 PRO 397 OK 14 90 - 16 - 3.0/449=2, ~1110=1, 1.8/3550=1, 3547=1...(8) HG2 ARG 103 - HD3 PRO 97 OK 13 90 - 15 - 3.0/449=1, ~1110=1, 1.8/3550=1, 5.6/729=1...(7) HB3 GLU 53 - HD3 PRO 97 OK 12 68 - 17 - 6.6/3421=6, 6.1/3382=4, 8.4/3420=3, 4.7/712=1...(6) HB3 GLU 53 - HD3 PRO 397 OK 11 68 - 17 - 6.6/3421=6, 6.1/3382=4, 8.4/3420=3, ~2085=1...(6) HB3 ARG 74 - HD3 PRO 97 lone 8 85 - 9 - 2.5/3377=1 HB3 ARG 74 - HD3 PRO 397 lone 7 85 - 9 - 2.5/3377=1 HG LEU 86 - HD3 PRO 397 lone 7 97 - 7 - 2.1/3061=2 HG LEU 86 - HD3 PRO 97 lone 7 97 - 7 - 2.1/3061=2 HB3 ARG 124 - HD3 PRO 397 lone 6 87 - 7 - 4050=1 HB3 ARG 124 - HD3 PRO 97 lone 6 87 - 7 - 4050=1 HG2 ARG 123 - HD3 PRO 397 lone 5 100 - 5 - HG2 ARG 123 - HD3 PRO 97 lone 5 100 - 5 - HB3 GLU 41 - HD3 PRO 97 lone 5 81 - 6 - HB3 GLU 41 - HD3 PRO 397 lone 5 81 - 6 - HG LEU 84 - HD3 PRO 397 lone 4 100 - 4 - HG LEU 84 - HD3 PRO 97 lone 4 100 - 4 - HG LEU 87 - HD3 PRO 97 lone 4 99 - 4 - HG LEU 87 - HD3 PRO 397 lone 4 99 - 4 - HG2 GLN 91 - HD3 PRO 397 lone 2 81 - 3 - 7.4/3422=1 HG2 GLN 91 - HD3 PRO 97 lone 2 81 - 3 - 7.4/3422=1 Peak 3379 from c13no.peaks (2.08, 3.24, 50.60 ppm; 3.81 A): 2 out of 28 assignments used, quality = 0.98: HG3 PRO 97 + HD3 PRO 97 OK 92 92 - 100 - 2.3=100 HG3 PRO 97 + HD3 PRO 397 OK 79 92 - 86 - 2.3/1110=11, 1.8/3389=10, 3387/2.3=9, 2.3/3373=9...(39) HG3 PRO 98 - HD3 PRO 397 OK 39 89 - 44 - 2.3/1108=4, 3403/3.6=4, 5.4/3381=4, 5.4/3373=4...(22) HG3 PRO 98 - HD3 PRO 97 OK 34 89 - 39 - 7.7=12, 3403/3.6=5, 3401/3.0=4, 2.3/1108=3...(13) HB3 PRO 58 - HD3 PRO 397 OK 26 97 - 27 - 2141/1.8=2, 2.3/3380=2, 3387/2.3=2, 3.0/1108=2...(8) HB3 PRO 58 - HD3 PRO 97 OK 26 97 - 26 - 2141/1.8=2, 2.3/3380=2, 3387/2.3=2, 3.0/1108=2...(8) HB2 PRO 112 - HD3 PRO 397 OK 19 95 - 20 - 2.3/3378=2, 3387/2.3=2, ~3759=1, ~3758=1...(8) HB2 PRO 112 - HD3 PRO 97 OK 19 95 - 20 - 2.3/3378=2, 3387/2.3=1, ~3759=1, ~3758=1...(8) HB2 GLN 101 - HD3 PRO 397 OK 13 63 - 21 - 4060/5.3=3, 4062/5.3=3, 6.8/2728=2, 6.7/1614=2...(10) HB2 GLN 101 - HD3 PRO 97 OK 13 63 - 21 - 4060/5.3=3, 4062/5.3=3, 6.8/2728=2, 6.7/1614=2...(10) QB GLN 105 - HD3 PRO 397 lone 9 97 - 9 - HB3 PRO 38 - HD3 PRO 397 lone 9 100 - 9 - 5.2/3383=1 HB3 PRO 38 - HD3 PRO 97 lone 8 100 - 8 - 5.2/3383=1 QB GLN 105 - HD3 PRO 97 lone 8 97 - 8 - HG3 PRO 40 - HD3 PRO 397 lone 7 68 - 10 - 5.6/3383=1 HG3 PRO 40 - HD3 PRO 97 lone 6 68 - 9 - QG PRO 126 - HD3 PRO 397 lone 6 89 - 7 - QG PRO 126 - HD3 PRO 97 lone 6 89 - 6 - QB PRO 75 - HD3 PRO 97 lone 5 100 - 5 - QB PRO 75 - HD3 PRO 397 lone 5 100 - 4 - QB GLN 59 - HD3 PRO 97 lone 4 71 - 6 - HB2 GLU 125 - HD3 PRO 397 lone 4 68 - 6 - QB GLN 59 - HD3 PRO 397 lone 4 71 - 5 - HB2 GLU 125 - HD3 PRO 97 lone 4 68 - 5 - HG2 PRO 109 - HD3 PRO 397 lone 4 81 - 4 - HG2 PRO 109 - HD3 PRO 97 lone 3 81 - 4 - QB GLU 114 - HD3 PRO 397 lone 3 60 - 5 - QB GLU 114 - HD3 PRO 97 lone 3 60 - 5 - Peak 3380 from c13no.peaks (2.28, 3.24, 50.60 ppm; 3.96 A): 2 out of 30 assignments used, quality = 1.00: HG2 PRO 97 + HD3 PRO 97 OK 100 100 - 100 - 2.3=100 HG2 PRO 97 + HD3 PRO 397 OK 92 100 - 92 - 3388/3.0=14, 3389=14, 3409/3.6=12, 2.3/1110=11...(44) HG2 PRO 58 - HD3 PRO 397 OK 21 81 - 26 - 2.3/3379=2, 2.3/1108=2, 3390/3.0=1, ~2146=1...(11) HG2 PRO 58 - HD3 PRO 97 OK 20 81 - 26 - 2.3/3379=2, 2.3/1108=2, 3390/3.0=1, ~2146=1...(11) QG GLU 54 - HD3 PRO 97 OK 17 87 - 20 - 8.2/3421=3, 8.3/3382=2, ~102=2, 2190/3420=1...(9) QG GLU 54 - HD3 PRO 397 OK 17 87 - 20 - 8.2/3421=3, 8.3/3382=2, ~102=1, 2190/3420=1...(9) HG2 PRO 40 - HD3 PRO 397 OK 11 92 - 12 - 5.6/3383=1 HG2 PRO 40 - HD3 PRO 97 OK 11 92 - 12 - 5.6/3383=1 HB2 PRO 38 - HD3 PRO 397 poor 10 92 - 10 - 5.2/3383=1 HB VAL 119 - HD3 PRO 397 poor 10 96 - 10 - ~1758=3 HB VAL 119 - HD3 PRO 97 lone 9 96 - 10 - ~1758=3 HB2 PRO 38 - HD3 PRO 97 poor 9 92 - 10 - 5.2/3383=1 QB GLN 107 - HD3 PRO 97 lone 6 89 - 7 - QB GLN 107 - HD3 PRO 397 lone 6 89 - 7 - HG3 GLU 114 - HD3 PRO 397 lone 6 96 - 6 - HG3 GLU 114 - HD3 PRO 97 lone 6 96 - 6 - HB2 GLN 64 - HD3 PRO 397 lone 5 100 - 5 - HB2 GLN 64 - HD3 PRO 97 lone 5 100 - 5 - QG GLU 125 - HD3 PRO 397 lone 5 78 - 6 - QG GLU 125 - HD3 PRO 97 lone 5 78 - 6 - HB2 PRO 126 - HD3 PRO 397 lone 4 57 - 7 - HB2 PRO 126 - HD3 PRO 97 lone 4 57 - 7 - HG3 GLU 85 - HD3 PRO 397 lone 3 76 - 3 - HG3 GLU 85 - HD3 PRO 97 lone 3 76 - 3 - HB2 LEU 89 - HD3 PRO 397 lone 2 90 - 2 - HB2 LEU 89 - HD3 PRO 97 lone 2 90 - 2 - HG3 GLU 76 - HD3 PRO 397 lone 2 100 - 2 - HG3 GLU 76 - HD3 PRO 97 lone 2 100 - 2 - HG3 GLU 67 - HD3 PRO 397 lone 1 63 - 2 - HG3 GLU 67 - HD3 PRO 97 lone 1 63 - 2 - Peak 3381 from c13no.peaks (2.59, 3.24, 50.60 ppm; 4.99 A): 2 out of 10 assignments used, quality = 1.00: HB2 PRO 97 + HD3 PRO 97 OK 99 99 - 100 - 3.0=100 HB2 PRO 97 + HD3 PRO 397 OK 98 99 - 99 - 3388/2.3=20, 3370/3.6=19, 3371/3.0=19, ~3384=17...(57) HB2 CYS 69 - HD3 PRO 397 OK 15 96 - 16 - 2546/1.8=2, ~2541=2, 3388/2.3=1, 1116/3.6=1 HB2 CYS 69 - HD3 PRO 97 OK 15 96 - 15 - 2546/1.8=2, ~2541=2, 3388/2.3=1, 1116/3.6=1 HG2 MET 83 - HD3 PRO 397 OK 12 99 - 12 - 1116/3.6=1, 3388/2.3=1, ~2950=1, 2946/4.8=1 HG2 MET 83 - HD3 PRO 97 OK 12 99 - 12 - 1116/3.6=1, 3388/2.3=1, 2946/4.8=1 HB3 PHE 50 - HD3 PRO 397 OK 11 71 - 15 - 8.4/3382=3, 2008/6.2=2, ~275=2, 4.6/781=2 HB3 PHE 50 - HD3 PRO 97 OK 11 71 - 15 - 8.4/3382=3, 2008/5.9=2, ~275=2, 4.6/781=2 HD3 ARG 44 - HD3 PRO 397 lone 5 85 - 6 - HD3 ARG 44 - HD3 PRO 97 lone 5 85 - 6 - Peak 3382 from c13no.peaks (2.77, 3.24, 50.60 ppm; 5.00 A): 6 out of 8 assignments used, quality = 0.94: QB TYR 52 + HD3 PRO 397 OK 66 89 - 75 - 2.1/3421=20, ~3426=15, 3.9/3420=13, 2060/5.3=11...(20) QB TYR 52 + HD3 PRO 97 OK 65 89 - 74 - 2.1/3421=20, ~3426=15, 3.9/3420=13, 2060/5.3=11...(20) HD3 ARG 78 + HD3 PRO 397 OK 16 100 - 16 - 3343/3.8=3, 2810/3.6=3, 1552/5.5=1, 2800/4.8=1 HD3 ARG 78 + HD3 PRO 97 OK 16 100 - 16 - 3343/3.8=3, 2810/3.6=3, 1552/5.5=1, 2800/4.8=1 HB3 TRP 72 + HD3 PRO 397 OK 15 100 - 15 - 3343/3.8=2, 7.3/3376=2, 2633/6.2=1 HB3 TRP 72 + HD3 PRO 97 OK 14 100 - 14 - 3343/3.8=2, 7.3/3376=2, 2633/5.9=1 HB2 ASP 37 - HD3 PRO 97 poor 7 71 - 10 - ~1484=5 HB2 ASP 37 - HD3 PRO 397 poor 7 71 - 10 - ~1484=5 Peak 3383 from c13no.peaks (4.06, 3.24, 50.60 ppm; 3.78 A): 2 out of 16 assignments used, quality = 1.00: HA LEU 96 + HD3 PRO 97 OK 99 99 - 100 - 3.8=100 HA LEU 96 + HD3 PRO 397 OK 72 99 - 73 - 3.8/3414=11, 3408/2.3=9, 3342=9, 3.8/1110=7...(30) HA3 GLY 39 - HD3 PRO 397 OK 22 100 - 22 - 1500/3.6=7, 3408/2.3=3, 1503/2.3=2 HA3 GLY 39 - HD3 PRO 97 OK 21 100 - 21 - 1500/3.6=7, 3408/2.3=3, 1503/2.3=2 HA LEU 68 - HD3 PRO 397 poor 10 98 - 10 - 3408/2.3=1 HA LEU 68 - HD3 PRO 97 lone 10 98 - 10 - 3408/2.3=1 HA ALA 43 - HD3 PRO 397 lone 9 97 - 9 - 1580=2, 2.9/694=1 HA ALA 43 - HD3 PRO 97 lone 9 97 - 9 - 1580=2, 2.9/694=1 HA ALA 42 - HD3 PRO 397 lone 8 100 - 8 - 1580=2, 3.6/694=1 HA ALA 42 - HD3 PRO 97 lone 7 100 - 7 - 1580=1, 3.6/694=1 HA GLU 85 - HD3 PRO 397 lone 5 92 - 6 - HA GLU 85 - HD3 PRO 97 lone 5 92 - 5 - HA GLU 114 - HD3 PRO 397 lone 3 60 - 5 - HA GLU 114 - HD3 PRO 97 lone 3 60 - 5 - HA GLU 90 - HD3 PRO 397 lone 3 81 - 3 - HA GLU 90 - HD3 PRO 97 lone 3 81 - 3 - Peak 3384 from c13no.peaks (4.77, 3.82, 50.60 ppm; 3.64 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 97 OK 100 100 - 100 - 3.6=100 HA PRO 97 + HD2 PRO 397 OK 82 100 - 82 - 3370/3.0=14, 3409/2.3=13, 3400/3.0=13, ~3388=8...(37) Peak 3385 from c13no.peaks (0.90, 2.28, 28.28 ppm; 3.55 A): 6 out of 20 assignments used, quality = 0.99: QG2 ILE 100 + HG2 PRO 397 OK 67 100 - 68 - 3.0/2726=7, 1614/2.3=6, 3.2/3386=5, ~2727=5...(32) QG2 ILE 100 + HG2 PRO 97 OK 66 100 - 67 - 3.0/2726=7, 1614/2.3=6, 3.2/3386=5, ~2727=5...(31) HB3 LEU 96 + HG2 PRO 397 OK 63 90 - 70 - 3.2/3411=8, 3.0/3408=7, ~3414=6, ~3413=6...(34) HB3 LEU 96 + HG2 PRO 97 OK 55 90 - 61 - 6.5=16, 3.2/3411=8, ~3414=6, ~3413=6...(21) QD1 ILE 100 + HG2 PRO 397 OK 47 73 - 64 - 2726=9, 2.1/3386=7, 2727/2.3=7, 2728/2.3=6...(32) QD1 ILE 100 + HG2 PRO 97 OK 46 73 - 63 - 2726=9, 2727/2.3=7, 2.1/3386=7, 2728/2.3=6...(30) QD2 LEU 118 - HG2 PRO 397 OK 11 97 - 11 - 3933=2, 2.1/3935=1, 3938/2.3=1 QD2 LEU 118 - HG2 PRO 97 OK 11 97 - 11 - 3933=2, 2.1/3935=1, 3938/2.3=1 QD1 LEU 118 - HG2 PRO 397 lone 6 63 - 9 - 2.1/3933=2, 3935=1 QD1 LEU 118 - HG2 PRO 97 lone 6 63 - 9 - 2.1/3933=2, 3935=1 QD2 LEU 86 - HG2 PRO 397 lone 5 93 - 6 - QD2 LEU 86 - HG2 PRO 97 lone 5 93 - 6 - QG1 VAL 88 - HG2 PRO 397 lone 5 100 - 5 - QG1 VAL 88 - HG2 PRO 97 lone 5 100 - 5 - QG1 VAL 77 - HG2 PRO 397 lone 3 100 - 3 - QG1 VAL 77 - HG2 PRO 97 lone 3 100 - 3 - QG2 VAL 77 - HG2 PRO 397 lone 3 87 - 3 - ?HB3 LEU 73 - HG2 PRO 397 lone 3 100 - 3 - QG2 VAL 77 - HG2 PRO 97 lone 3 87 - 3 - ?HB3 LEU 73 - HG2 PRO 97 lone 2 100 - 2 - Peak 3386 from c13no.peaks (1.57, 2.28, 28.28 ppm; 4.00 A): 4 out of 14 assignments used, quality = 0.98: HG12 ILE 100 + HG2 PRO 397 OK 73 99 - 74 - 3375/2.3=11, 2.1/2726=10, ~2727=8, ~3395=8...(32) HG12 ILE 100 + HG2 PRO 97 OK 72 99 - 73 - 3375/2.3=10, 2.1/2726=10, ~2727=8, ~3395=8...(30) HB2 LEU 96 + HG2 PRO 397 OK 51 65 - 77 - 3.2/3411=11, 3.0/3408=9, ~3414=8, ~3413=8...(36) HB2 LEU 96 + HG2 PRO 97 OK 45 65 - 69 - 6.5=23, 3.2/3411=11, ~3414=8, ~3413=8...(21) HB3 LEU 122 - HG2 PRO 397 lone 8 100 - 8 - 3375/2.3=1, 3377/2.3=1 HB3 LEU 122 - HG2 PRO 97 lone 8 100 - 8 - 3375/2.3=1, 3377/2.3=1 QB ALA 63 - HG2 PRO 397 poor 8 78 - 10 - 8.2/3430=3, 3.6/909=1 QG ARG 74 - HG2 PRO 397 lone 7 92 - 8 - 3375/2.3=1 QB ALA 63 - HG2 PRO 97 lone 7 78 - 9 - 8.2/3430=3, 3.6/909=1 QG ARG 74 - HG2 PRO 97 lone 7 92 - 8 - 3375/2.3=1, 3377/2.3=1 QG ARG 66 - HG2 PRO 397 lone 7 83 - 8 - 3375/2.3=1 QG ARG 66 - HG2 PRO 97 lone 7 83 - 8 - 3375/2.3=1 ?HB3 LEU 73 - HG2 PRO 397 lone 0 52 - 1 - ?HB3 LEU 73 - HG2 PRO 97 lone 0 52 - 1 - Peak 3387 from c13no.peaks (2.09, 2.28, 28.28 ppm; 2.47 A): 2 out of 24 assignments used, quality = 0.99: HG3 PRO 97 + HG2 PRO 97 OK 98 98 - 100 - 1.8=100 HG3 PRO 97 + HG2 PRO 397 OK 48 98 - 49 - 2.3/3388=7, 3392/2.3=5, 3.8/3409=4, ~3388=4...(28) HG3 PRO 98 - HG2 PRO 397 OK 19 97 - 19 - 4.6/3409=3, 3392/2.3=2, 5.4/3388=2, 2.3/3407=2...(8) HG3 PRO 98 - HG2 PRO 97 OK 13 97 - 14 - 3401/2.3=2, 3403/3.8=2, 9.0/2726=1, 2.3/3407=1 HB3 PRO 58 - HG2 PRO 397 poor 9 90 - 10 - HB3 PRO 58 - HG2 PRO 97 lone 9 90 - 10 - HB2 PRO 112 - HG2 PRO 397 lone 8 99 - 8 - HB2 PRO 112 - HG2 PRO 97 lone 8 99 - 8 - HB3 PRO 38 - HG2 PRO 397 lone 5 97 - 5 - HB3 PRO 38 - HG2 PRO 97 lone 5 97 - 5 - HG3 PRO 40 - HG2 PRO 397 lone 4 83 - 5 - HG3 PRO 40 - HG2 PRO 97 lone 4 83 - 5 - QB GLN 105 - HG2 PRO 397 lone 2 100 - 2 - QB GLN 105 - HG2 PRO 97 lone 2 100 - 2 - QG PRO 126 - HG2 PRO 397 lone 2 76 - 2 - QG PRO 126 - HG2 PRO 97 lone 2 76 - 2 - QB GLU 114 - HG2 PRO 397 lone 2 76 - 2 - QB GLU 114 - HG2 PRO 97 lone 2 76 - 2 - QB GLN 59 - HG2 PRO 97 lone 2 85 - 2 - QB GLN 59 - HG2 PRO 397 lone 2 85 - 2 - QB PRO 75 - HG2 PRO 397 lone 2 100 - 2 - QB PRO 75 - HG2 PRO 97 lone 1 100 - 1 - HG2 PRO 109 - HG2 PRO 97 lone 1 92 - 1 - HG2 PRO 109 - HG2 PRO 397 lone 1 92 - 1 - Peak 3388 from c13no.peaks (2.58, 2.28, 28.28 ppm; 3.41 A): 2 out of 8 assignments used, quality = 1.00: HB2 PRO 97 + HG2 PRO 97 OK 100 100 - 100 - 2.3=100 HB2 PRO 97 + HG2 PRO 397 OK 89 100 - 89 - 3371/2.3=15, 3390=14, 2.3/3409=11, 3370/3.8=10...(46) HB2 CYS 69 - HG2 PRO 397 lone 6 85 - 7 - HB2 CYS 69 - HG2 PRO 97 lone 6 85 - 7 - HG2 MET 83 - HG2 PRO 397 lone 5 95 - 6 - HG2 MET 83 - HG2 PRO 97 lone 5 95 - 5 - HD3 ARG 44 - HG2 PRO 397 lone 2 68 - 2 - HD3 ARG 44 - HG2 PRO 97 lone 2 68 - 2 - Peak 3389 from c13no.peaks (3.23, 2.28, 28.28 ppm; 3.80 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + HG2 PRO 97 OK 100 100 - 100 - 2.3=100 HD3 PRO 97 + HG2 PRO 397 OK 90 100 - 90 - 3.0/3388=13, 3.6/3409=11, 1110/2.3=11, 3380=10...(43) HA LEU 73 - HG2 PRO 397 OK 23 100 - 23 - 1110/2.3=2, 3373/2.3=2, 3397/2.3=2, ~3376=1...(8) HA LEU 73 - HG2 PRO 97 OK 21 100 - 21 - 1110/2.3=2, 3373/2.3=2, 3397/2.3=2, ~3376=1...(8) QD ARG 103 - HG2 PRO 397 OK 17 95 - 18 - 1110/2.3=2, 3397/2.3=2, 3373/2.3=2, 5.1/3419=1...(6) QD ARG 103 - HG2 PRO 97 OK 16 95 - 17 - 1110/2.3=2, 3397/2.3=2, 3373/2.3=1, 5.1/3419=1...(6) QD ARG 124 - HG2 PRO 397 poor 10 97 - 10 - 3397/2.3=1, 1110/2.3=1, 1115/3.8=1, 3373/2.3=1 QD ARG 124 - HG2 PRO 97 lone 9 97 - 9 - 3397/2.3=1 HD2 ARG 70 - HG2 PRO 397 lone 9 100 - 8 - HB2 PHE 50 - HG2 PRO 397 poor 8 63 - 13 - 2.5/275=2, 4.6/786=1, 4.4/264=1 HD2 ARG 70 - HG2 PRO 97 lone 8 100 - 8 - HB2 PHE 50 - HG2 PRO 97 poor 8 63 - 12 - 2.5/275=2, 4.4/264=1, 4.6/786=1 QD ARG 46 - HG2 PRO 397 lone 3 76 - 3 - QD ARG 46 - HG2 PRO 97 lone 3 76 - 3 - Peak 3390 from c13no.peaks (2.28, 2.58, 31.19 ppm; 3.27 A): 2 out of 30 assignments used, quality = 1.00: HG2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 - 2.3=100 HG2 PRO 97 + HB2 PRO 397 OK 87 100 - 87 - 3388=18, 2.3/3371=14, 3409/2.3=10, 1.8/3392=9...(43) HG2 PRO 58 - HB2 PRO 397 OK 12 81 - 15 - 2.3/3392=1, 2.3/3398=1, 3380/3.0=1 HG2 PRO 58 - HB2 PRO 97 OK 12 81 - 15 - 2.3/3392=1, 2.3/3398=1, 3380/3.0=1 HG2 PRO 40 - HB2 PRO 397 lone 8 92 - 9 - ~3447=1 QG GLU 54 - HB2 PRO 97 lone 8 87 - 9 - 2189/1.8=1 QG GLU 54 - HB2 PRO 397 lone 8 87 - 9 - HG2 PRO 40 - HB2 PRO 97 lone 8 92 - 8 - ~3447=1 HB2 PRO 38 - HB2 PRO 397 lone 7 92 - 7 - HB2 PRO 38 - HB2 PRO 97 lone 7 92 - 7 - QG GLU 125 - HB2 PRO 397 lone 6 78 - 7 - 4.4/3417=4 QG GLU 125 - HB2 PRO 97 lone 6 78 - 7 - 4.4/3417=3 HB VAL 119 - HB2 PRO 397 lone 5 96 - 5 - ~1758=1 HB VAL 119 - HB2 PRO 97 lone 5 96 - 5 - ~1758=1 HB2 PRO 126 - HB2 PRO 397 lone 4 57 - 6 - 7.1/3417=2 HB2 PRO 126 - HB2 PRO 97 lone 4 57 - 6 - 7.1/3417=2 HB2 GLN 64 - HB2 PRO 397 lone 3 100 - 3 - HG3 GLU 114 - HB2 PRO 97 lone 3 96 - 3 - HG3 GLU 114 - HB2 PRO 397 lone 3 96 - 3 - HB2 GLN 64 - HB2 PRO 97 lone 3 100 - 3 - QB GLN 107 - HB2 PRO 97 lone 2 89 - 3 - QB GLN 107 - HB2 PRO 397 lone 2 89 - 2 - HB2 LEU 89 - HB2 PRO 397 lone 1 90 - 1 - HG3 GLU 85 - HB2 PRO 397 lone 1 76 - 1 - HG3 GLU 85 - HB2 PRO 97 lone 1 76 - 1 - HB2 LEU 89 - HB2 PRO 97 lone 1 90 - 1 - HG3 GLU 76 - HB2 PRO 397 lone 1 100 - 1 - HG3 GLU 76 - HB2 PRO 97 lone 1 100 - 1 - HG3 GLU 67 - HB2 PRO 397 lone 1 63 - 1 - HG3 GLU 67 - HB2 PRO 97 lone 1 63 - 1 - Peak 3391 from c13no.peaks (2.04, 2.58, 31.19 ppm; 2.72 A): 2 out of 22 assignments used, quality = 1.00: HB3 PRO 97 + HB2 PRO 97 OK 100 100 - 100 - 1.8=100 HB3 PRO 97 + HB2 PRO 397 OK 74 100 - 74 - 3371=16, 2.3/3370=9, 3400/2.3=8, 2.3/3388=8...(35) QB GLU 99 - HB2 PRO 397 OK 21 98 - 22 - ~1190=3, 3452/6.3=2, 6.4/2727=2, 4.0/3416=2...(10) QB GLU 99 - HB2 PRO 97 OK 20 98 - 21 - 6.7=7, ~1190=2, 4.0/3416=2, 6.4/2727=2...(7) HG3 GLN 101 - HB2 PRO 97 poor 9 90 - 10 - ~3518=3 HG3 GLN 101 - HB2 PRO 397 lone 8 90 - 9 - ~3518=4 HB2 GLN 101 - HB2 PRO 97 lone 7 83 - 9 - ~3518=2, 6.8/2727=1, 7.1/3458=1 HB2 GLN 101 - HB2 PRO 397 lone 7 83 - 9 - ~3518=3, 6.8/2727=1, 7.1/3458=1 QB GLU 54 - HB2 PRO 97 lone 6 85 - 8 - QB GLU 54 - HB2 PRO 397 lone 6 85 - 7 - QG PRO 38 - HB2 PRO 397 lone 4 98 - 4 - QG PRO 38 - HB2 PRO 97 lone 4 98 - 4 - HB2 GLU 125 - HB2 PRO 397 lone 4 78 - 5 - 3.8/3417=2 HB2 GLU 125 - HB2 PRO 97 lone 4 78 - 5 - 3.8/3417=2 HB2 GLU 41 - HB2 PRO 97 lone 3 92 - 4 - 2936/6.2=2 HB2 GLU 41 - HB2 PRO 397 lone 3 92 - 4 - 2936/6.3=2 HG LEU 68 - HB2 PRO 97 lone 2 100 - 2 - HG LEU 68 - HB2 PRO 397 lone 2 100 - 2 - HB2 GLU 113 - HB2 PRO 397 lone 1 83 - 1 - HB2 GLU 113 - HB2 PRO 97 lone 1 83 - 1 - HB2 GLU 81 - HB2 PRO 397 lone 1 76 - 1 - HB2 GLU 81 - HB2 PRO 97 lone 1 76 - 1 - Peak 3392 from c13no.peaks (2.09, 2.58, 31.19 ppm; 2.91 A): 2 out of 24 assignments used, quality = 1.00: HG3 PRO 97 + HB2 PRO 97 OK 98 98 - 100 - 2.3=100 HG3 PRO 97 + HB2 PRO 397 OK 74 98 - 76 - 2.3/3371=11, 1.8/3388=11, 3.8/3370=7, 3387/2.3=6...(35) HG3 PRO 98 - HB2 PRO 397 OK 35 97 - 37 - 4.6/3370=5, ~3446=5, 3401=4, ~3447=3...(14) HG3 PRO 98 - HB2 PRO 97 OK 30 97 - 31 - 5.4=16, 3403/2.3=4, 2.3/3398=3, ~3399=2...(7) HB2 PRO 112 - HB2 PRO 397 OK 11 99 - 11 - 3387/2.3=1, ~3759=1 HB2 PRO 112 - HB2 PRO 97 OK 11 99 - 11 - 3387/2.3=1, ~3759=1 HB3 PRO 58 - HB2 PRO 397 OK 11 90 - 12 - 3387/2.3=1 HB3 PRO 58 - HB2 PRO 97 OK 11 90 - 12 - 3387/2.3=1 HG3 PRO 40 - HB2 PRO 397 lone 5 83 - 6 - HB3 PRO 38 - HB2 PRO 397 lone 5 97 - 5 - HB3 PRO 38 - HB2 PRO 97 lone 5 97 - 5 - HG3 PRO 40 - HB2 PRO 97 lone 5 83 - 6 - QB GLN 105 - HB2 PRO 397 lone 4 100 - 5 - QG PRO 126 - HB2 PRO 397 lone 4 76 - 6 - 6.2/3417=2 QB GLN 105 - HB2 PRO 97 lone 4 100 - 4 - QG PRO 126 - HB2 PRO 97 lone 4 76 - 6 - 6.2/3417=2 HG2 PRO 109 - HB2 PRO 397 lone 2 92 - 2 - HG2 PRO 109 - HB2 PRO 97 lone 2 92 - 2 - QB GLU 114 - HB2 PRO 97 lone 2 76 - 2 - QB GLN 59 - HB2 PRO 97 lone 2 85 - 2 - QB GLU 114 - HB2 PRO 397 lone 2 76 - 2 - QB PRO 75 - HB2 PRO 397 lone 2 100 - 2 - QB PRO 75 - HB2 PRO 97 lone 2 100 - 2 - QB GLN 59 - HB2 PRO 397 lone 2 85 - 2 - Peak 3393 from c13no.peaks (1.80, 2.58, 31.19 ppm; 4.10 A): 6 out of 26 assignments used, quality = 0.92: HB ILE 100 + HB2 PRO 397 OK 62 87 - 71 - 3.2/2727=10, 2.9/3395=10, 3458=8, 2.1/3396=6...(31) HB ILE 100 + HB2 PRO 97 OK 61 87 - 71 - 3.2/2727=10, 2.9/3395=10, 3458=8, 2.1/3396=6...(30) HG3 PRO 112 + HB2 PRO 397 OK 15 71 - 22 - ~3759=3, ~3771=2, ~3758=2, 2.3/3392=2...(7) HG3 PRO 112 + HB2 PRO 97 OK 15 71 - 22 - ~3759=3, ~3771=2, ~3758=2, 2.3/3392=2...(7) HB3 ARG 124 + HB2 PRO 397 OK 12 100 - 12 - 4.4/3417=6, 3.2/3397=1 HB3 ARG 124 + HB2 PRO 97 OK 12 100 - 12 - 4.4/3417=6, 3.2/3397=1 QE MET 83 - HB2 PRO 397 poor 8 76 - 11 - 6.2/3417=2, 3.3/2950=1, 1637=1 QE MET 83 - HB2 PRO 97 poor 8 76 - 10 - 6.2/3417=2 HB3 ARG 74 - HB2 PRO 97 lone 6 100 - 6 - HB3 ARG 74 - HB2 PRO 397 lone 6 100 - 6 - HG LEU 86 - HB2 PRO 397 lone 6 98 - 6 - HG LEU 86 - HB2 PRO 97 lone 6 98 - 6 - HB3 GLU 41 - HB2 PRO 97 lone 5 100 - 5 - HG2 ARG 78 - HB2 PRO 397 lone 5 63 - 8 - ~2810=1, 2790/2.3=1 HG2 ARG 78 - HB2 PRO 97 lone 5 63 - 8 - ~2810=1, 2790/2.3=1 HB3 GLU 41 - HB2 PRO 397 lone 5 100 - 5 - QB ARG 48 - HB2 PRO 397 lone 5 93 - 5 - 2.1/3394=1 HG LEU 84 - HB2 PRO 397 lone 5 78 - 6 - 2.5/3005=1, 2.1/3002=1 QB ARG 48 - HB2 PRO 97 lone 5 93 - 5 - 2.1/3394=1 HG LEU 84 - HB2 PRO 97 lone 4 78 - 6 - 2.5/3005=1, 2.1/3002=1 HB3 GLU 53 - HB2 PRO 397 lone 4 99 - 4 - HB3 GLU 53 - HB2 PRO 97 lone 4 99 - 4 - HG2 ARG 123 - HB2 PRO 397 lone 3 71 - 5 - 8.6/3417=2 HG2 ARG 123 - HB2 PRO 97 lone 3 71 - 5 - 8.6/3417=2 HG LEU 87 - HB2 PRO 97 lone 2 96 - 2 - HG LEU 87 - HB2 PRO 397 lone 2 96 - 2 - Peak 3394 from c13no.peaks (1.63, 2.58, 31.19 ppm; 4.40 A): 4 out of 14 assignments used, quality = 0.62: QB ALA 95 + HB2 PRO 97 OK 31 93 - 34 - 7.6=19, 3311/7.2=5, 1721/7.1=5, 1715/3.0=4...(6) QB ALA 95 + HB2 PRO 397 OK 31 93 - 33 - 6.8/3370=6, 5.9/3381=5, 3311/7.5=4, 7.7/3388=4...(11) HG2 LYS 80 + HB2 PRO 397 OK 11 100 - 11 - 1.8/3395=3, ~2882=2, ~2879=2 HG2 LYS 80 + HB2 PRO 97 OK 10 100 - 10 - 1.8/3395=3, ~2882=2, ~2879=2 QB ALA 43 - HB2 PRO 397 lone 6 89 - 7 - ~1580=1, ~694=1 QB ALA 43 - HB2 PRO 97 lone 6 89 - 7 - ~1580=1, ~694=1 QG ARG 48 - HB2 PRO 397 lone 5 99 - 5 - QG ARG 48 - HB2 PRO 97 lone 4 99 - 4 - QG ARG 46 - HB2 PRO 397 lone 2 81 - 3 - QG ARG 46 - HB2 PRO 97 lone 2 81 - 3 - HG LEU 45 - HB2 PRO 97 lone 1 97 - 1 - HG LEU 45 - HB2 PRO 397 lone 1 97 - 1 - ?HB3 LEU 73 - HB2 PRO 97 lone 0 45 - 1 - ?HB3 LEU 73 - HB2 PRO 397 lone 0 45 - 1 - Peak 3395 from c13no.peaks (1.16, 2.58, 31.19 ppm; 4.74 A): 2 out of 6 assignments used, quality = 0.96: HG13 ILE 100 + HB2 PRO 397 OK 81 100 - 81 - 2.1/2727=16, 2.9/3458=11, ~3375=9, ~2726=8...(33) HG13 ILE 100 + HB2 PRO 97 OK 80 100 - 81 - 2.1/2727=16, 2.9/3458=11, ~3375=9, ~2726=8...(31) HG3 LYS 80 - HB2 PRO 397 OK 19 99 - 19 - 1.8/3394=4, 2882/2.3=3, 2890/8.0=3, ~2879=2 HG3 LYS 80 - HB2 PRO 97 OK 18 99 - 18 - 1.8/3394=4, 2882/2.3=3, 2890/8.4=2, ~2879=2 ?HB3 LEU 73 - HB2 PRO 397 lone 1 97 - 1 - ?HB3 LEU 73 - HB2 PRO 97 lone 1 97 - 1 - Peak 3396 from c13no.peaks (0.88, 2.58, 31.19 ppm; 4.17 A): 4 out of 20 assignments used, quality = 0.99: QD1 ILE 100 + HB2 PRO 397 OK 77 100 - 77 - 2727=16, 2.1/3395=12, 2726/2.3=10, 2728/3.0=9...(33) QD1 ILE 100 + HB2 PRO 97 OK 76 100 - 76 - 2727=16, 2.1/3395=12, 2726/2.3=10, 2728/3.0=9...(32) QG2 ILE 100 + HB2 PRO 397 OK 66 89 - 75 - 3.0/2727=11, 3.2/3395=10, 2.1/3458=9, 1614/3.0=6...(35) QG2 ILE 100 + HB2 PRO 97 OK 66 89 - 75 - 3.0/2727=11, 3.2/3395=10, 2.1/3458=9, 1614/3.0=6...(36) QQG VAL 104 - HB2 PRO 397 OK 29 97 - 30 - 3592/7.5=4, 3591/7.5=3, 3578/5.0=3, 3595/2.3=2...(13) QQG VAL 104 - HB2 PRO 97 OK 28 97 - 30 - 3592/7.2=4, 3591/7.2=3, 3578/5.0=3, 681/3.0=2...(12) QD2 LEU 86 - HB2 PRO 397 lone 8 99 - 8 - QD2 LEU 86 - HB2 PRO 97 lone 8 99 - 8 - QD1 LEU 122 - HB2 PRO 397 lone 7 93 - 8 - 4007/3.0=2 QD1 LEU 122 - HB2 PRO 97 lone 7 93 - 7 - 4007/3.0=2 QG2 VAL 77 - HB2 PRO 397 lone 6 100 - 6 - 4.0/1022=1 QG2 VAL 77 - HB2 PRO 97 lone 6 100 - 6 - QD2 LEU 122 - HB2 PRO 397 lone 6 92 - 6 - ~4007=1 QD2 LEU 122 - HB2 PRO 97 lone 6 92 - 6 - ~4007=1 QG1 VAL 77 - HB2 PRO 397 lone 4 83 - 5 - 4.0/1022=1 QG1 VAL 77 - HB2 PRO 97 lone 4 83 - 5 - QG1 VAL 88 - HB2 PRO 397 lone 3 73 - 4 - QG1 VAL 88 - HB2 PRO 97 lone 3 73 - 4 - ?HB3 LEU 73 - HB2 PRO 397 lone 2 100 - 2 - ?HB3 LEU 73 - HB2 PRO 97 lone 2 100 - 2 - Peak 3397 from c13no.peaks (3.23, 2.58, 31.19 ppm; 4.56 A): 2 out of 14 assignments used, quality = 1.00: HD3 PRO 97 + HB2 PRO 97 OK 100 100 - 100 - 3.0=100 HD3 PRO 97 + HB2 PRO 397 OK 98 100 - 98 - 2.3/3388=19, 3.0/3371=18, 3.6/3370=17, ~3384=14...(53) HA LEU 73 - HB2 PRO 397 OK 28 100 - 28 - 3389/2.3=3, 3373/1.8=3, 1110/3.0=3, ~3376=2...(11) HA LEU 73 - HB2 PRO 97 OK 28 100 - 28 - 3389/2.3=3, 3373/1.8=3, 1110/3.0=3, ~3376=2...(11) QD ARG 103 - HB2 PRO 397 OK 25 95 - 26 - 3373/1.8=2, 3389/2.3=2, 1110/3.0=2, 3552/5.0=2...(9) QD ARG 103 - HB2 PRO 97 OK 24 95 - 26 - 3373/1.8=2, 3389/2.3=2, 1110/3.0=2, 5.1/3416=2...(9) QD ARG 124 - HB2 PRO 397 OK 19 97 - 19 - 5.7/3417=6, 1115/2.3=2, 3.2/3393=2, 3373/1.8=1...(6) QD ARG 124 - HB2 PRO 97 OK 18 97 - 18 - 5.7/3417=6, 1115/2.3=2, 3.2/3393=1, 3373/1.8=1...(6) HD2 ARG 70 - HB2 PRO 397 OK 12 100 - 12 - 3373/1.8=1, 3389/2.3=1, 1110/3.0=1 HD2 ARG 70 - HB2 PRO 97 OK 12 100 - 11 - 3373/1.8=1, 3389/2.3=1 HB2 PHE 50 - HB2 PRO 397 poor 7 63 - 12 - ~275=2, 3389/2.3=1, 2012/7.9=1 HB2 PHE 50 - HB2 PRO 97 poor 7 63 - 11 - ~275=1, 2012/7.6=1, 3389/2.3=1 QD ARG 46 - HB2 PRO 397 lone 4 76 - 5 - QD ARG 46 - HB2 PRO 97 lone 4 76 - 5 - Peak 3398 from c13no.peaks (3.82, 2.58, 31.19 ppm; 3.58 A): 4 out of 30 assignments used, quality = 1.00: HD2 PRO 97 + HB2 PRO 97 OK 100 100 - 100 - 3.0=100 HD2 PRO 97 + HB2 PRO 397 OK 89 100 - 90 - 3384/2.3=14, 2.3/3388=14, 3.0/3371=13, 3.6/3370=11...(45) HD3 PRO 98 + HB2 PRO 97 OK 79 90 - 87 - 3.8=82, 3399/1.8=5, 2.3/3401=4, ~3403=4...(10) HD3 PRO 98 + HB2 PRO 397 OK 65 90 - 72 - 2.5/3370=16, 3.8/3371=10, 3447/2.3=10, ~3400=9...(27) HD3 PRO 58 - HB2 PRO 397 OK 21 100 - 21 - 3407/2.3=2, 2153/2.3=1, 2.3/3390=1, 1108/3.0=1...(7) HD3 PRO 58 - HB2 PRO 97 OK 21 100 - 21 - 3407/2.3=2, 2153/2.3=1, 2.3/3390=1, 1108/3.0=1...(7) HD3 PRO 112 - HB2 PRO 97 OK 18 95 - 19 - 3759/1.8=3, ~3771=2, 3758/2.3=2, 2.3/3393=1 HD3 PRO 112 - HB2 PRO 397 OK 18 95 - 19 - 3759/1.8=3, ~3771=2, 3758/2.3=2, 2.3/3393=1 HA VAL 104 - HB2 PRO 397 OK 15 78 - 19 - 2.3/3396=2, 3590/7.5=2, 3570/5.0=1, 3407/2.3=1...(6) HA VAL 104 - HB2 PRO 97 OK 15 78 - 19 - 2.3/3396=2, 3590/7.2=2, 3570/5.0=1, 3407/2.3=1 HA GLU 54 - HB2 PRO 97 OK 13 96 - 14 - 100/1.8=2, 101/2.3=2, 1108/3.0=1 HA GLU 54 - HB2 PRO 397 OK 13 96 - 14 - 100/1.8=2, 101/2.3=2 HD2 PRO 126 - HB2 PRO 397 OK 12 100 - 12 - 4.8/3417=4, 3447/2.3=1 HD2 PRO 126 - HB2 PRO 97 OK 11 100 - 11 - 4.8/3417=4, 3447/2.3=1 HD2 PRO 40 - HB2 PRO 397 poor 8 68 - 11 - 3447/2.3=2 HD2 PRO 40 - HB2 PRO 97 poor 7 68 - 11 - 3447/2.3=2 HA ARG 66 - HB2 PRO 397 lone 4 85 - 5 - HA ARG 66 - HB2 PRO 97 lone 4 85 - 5 - HA GLU 81 - HB2 PRO 397 lone 4 93 - 4 - HA GLU 81 - HB2 PRO 97 lone 4 93 - 4 - HA GLU 113 - HB2 PRO 397 lone 4 81 - 4 - HA GLU 113 - HB2 PRO 97 lone 4 81 - 4 - HA ARG 48 - HB2 PRO 397 lone 3 92 - 4 - HA ARG 48 - HB2 PRO 97 lone 3 92 - 4 - HA LYS 80 - HB2 PRO 397 lone 3 60 - 5 - 3.9/3394=2, 3.9/3395=1 HA LYS 80 - HB2 PRO 97 lone 3 60 - 5 - 3.9/3394=2, 3.9/3395=1 HA3 GLY 110 - HB2 PRO 397 lone 3 100 - 3 - HA3 GLY 110 - HB2 PRO 97 lone 2 100 - 2 - QA GLY 128 - HB2 PRO 397 lone 1 85 - 1 - QA GLY 128 - HB2 PRO 97 lone 1 85 - 1 - Peak 3399 from c13no.peaks (3.82, 2.03, 31.19 ppm; 3.69 A): 4 out of 30 assignments used, quality = 1.00: HD2 PRO 97 + HB3 PRO 97 OK 100 100 - 100 - 3.0=100 HD2 PRO 97 + HB3 PRO 397 OK 90 100 - 90 - 3384/2.3=15, 3.0/3371=14, 3.6/3400=11, ~3388=9...(45) HD3 PRO 98 + HB3 PRO 97 OK 84 90 - 93 - 3.8=90, 3398/1.8=5, ~3403=4, 3445/6.2=3...(11) HD3 PRO 98 + HB3 PRO 397 OK 66 90 - 73 - 2.5/3400=15, 3.8/3371=11, 3447/2.3=11, ~3370=10...(26) HD3 PRO 58 - HB3 PRO 397 OK 22 100 - 22 - 3407/2.3=2, 2153/2.3=2, 1108/3.0=1, 3398/1.8=1 HD3 PRO 58 - HB3 PRO 97 OK 22 100 - 22 - 3407/2.3=2, 2153/2.3=2, 1108/3.0=1, 3398/1.8=1 HD3 PRO 112 - HB3 PRO 397 OK 20 95 - 21 - 3759=3, 1.8/3771=3, 3758/2.3=2, 3398/1.8=1...(6) HD3 PRO 112 - HB3 PRO 97 OK 20 95 - 21 - 3759=3, 1.8/3771=3, 3758/2.3=2, 3398/1.8=1...(6) HA GLU 54 - HB3 PRO 97 OK 17 96 - 18 - 100=2, 101/2.3=2, 1108/3.0=1, 3.0/713=1 HA GLU 54 - HB3 PRO 397 OK 17 96 - 18 - 100=2, 101/2.3=2, 1108/3.0=1 HA VAL 104 - HB3 PRO 397 OK 15 78 - 19 - 3590/7.5=2, 3570/5.0=1, ~3396=1, 3407/2.3=1...(7) HA VAL 104 - HB3 PRO 97 OK 14 78 - 19 - 3590/7.2=2, 3570/5.0=1, ~3396=1, 3407/2.3=1...(7) HD2 PRO 40 - HB3 PRO 397 poor 9 68 - 13 - 3447/2.3=3, 4.8/645=1 HD2 PRO 40 - HB3 PRO 97 poor 8 68 - 12 - 3447/2.3=2, 4.8/645=1 HD2 PRO 126 - HB3 PRO 397 lone 8 100 - 8 - 3447/2.3=1 HD2 PRO 126 - HB3 PRO 97 lone 7 100 - 7 - 3447/2.3=1 HA GLU 113 - HB3 PRO 397 lone 5 81 - 6 - HA GLU 113 - HB3 PRO 97 lone 5 81 - 6 - HA ARG 66 - HB3 PRO 397 lone 4 85 - 5 - HA ARG 66 - HB3 PRO 97 lone 4 85 - 5 - HA3 GLY 110 - HB3 PRO 397 lone 4 100 - 4 - HA3 GLY 110 - HB3 PRO 97 lone 4 100 - 4 - HA ARG 48 - HB3 PRO 397 lone 3 92 - 3 - HA ARG 48 - HB3 PRO 97 lone 3 92 - 3 - HA GLU 81 - HB3 PRO 397 lone 2 93 - 2 - HA GLU 81 - HB3 PRO 97 lone 2 93 - 2 - HA LYS 80 - HB3 PRO 397 lone 1 60 - 2 - HA LYS 80 - HB3 PRO 97 lone 1 60 - 2 - QA GLY 128 - HB3 PRO 397 lone 1 85 - 1 - QA GLY 128 - HB3 PRO 97 lone 1 85 - 1 - Peak 3400 from c13no.peaks (4.77, 2.03, 31.19 ppm; 3.66 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HB3 PRO 97 OK 100 100 - 100 - 2.3=100 HA PRO 97 + HB3 PRO 397 OK 89 100 - 89 - 3370/1.8=19, 2.3/3371=16, 3409/2.3=13, 3384/3.0=13...(39) Peak 3401 from c13no.peaks (2.58, 2.10, 28.28 ppm; 3.61 A): 4 out of 24 assignments used, quality = 1.00: HB2 PRO 97 + HG3 PRO 97 OK 100 100 - 100 - 2.3=100 HB2 PRO 97 + HG3 PRO 397 OK 90 100 - 90 - 3388/1.8=16, 3371/2.3=16, 3392=11, 3370/3.8=11...(43) HB2 PRO 97 + HG3 PRO 398 OK 52 99 - 53 - 3370/4.6=9, ~3446=8, ~3447=6, 3371/5.4=6...(21) HB2 PRO 97 + HG3 PRO 98 OK 50 99 - 51 - 5.4=30, 2.3/3403=6, 3398/2.3=5, 5.0/1082=3...(12) HG2 MET 83 - HG2 PRO 409 OK 11 93 - 12 - 692/2.3=3, ~691=2, ~1640=1, ~312=1 HG2 MET 83 - HG2 PRO 109 OK 11 93 - 11 - 692/2.3=2, ~691=2, ~1640=1, ~312=1 HB2 CYS 69 - HG3 PRO 397 lone 6 85 - 8 - 3388/1.8=1 HG2 MET 83 - HG3 PRO 397 lone 6 95 - 6 - HB2 CYS 69 - HG3 PRO 97 lone 6 85 - 7 - 3388/1.8=1 HG2 MET 83 - HG3 PRO 97 lone 6 95 - 6 - HB2 PRO 97 - HG2 PRO 409 lone 4 99 - 4 - HB2 PRO 97 - HG2 PRO 109 lone 4 99 - 4 - HB2 CYS 69 - HG3 PRO 398 lone 3 81 - 3 - HB2 CYS 69 - HG3 PRO 98 lone 2 81 - 3 - HG2 MET 83 - HG3 PRO 398 lone 2 91 - 2 - HG2 MET 83 - HG3 PRO 98 lone 2 91 - 2 - HB2 CYS 69 - HG2 PRO 409 lone 1 83 - 2 - HD3 ARG 44 - HG2 PRO 109 lone 1 66 - 2 - HB2 CYS 69 - HG2 PRO 109 lone 1 83 - 2 - HD3 ARG 44 - HG2 PRO 409 lone 1 66 - 2 - HD3 ARG 44 - HG3 PRO 397 lone 1 68 - 2 - HD3 ARG 44 - HG3 PRO 97 lone 1 68 - 2 - HD3 ARG 44 - HG3 PRO 98 lone 1 65 - 1 - HD3 ARG 44 - HG3 PRO 398 lone 1 65 - 1 - Peak 3402 from c13no.peaks (3.24, 2.10, 28.28 ppm; 3.75 A): 2 out of 42 assignments used, quality = 1.00: HD3 PRO 97 + HG3 PRO 97 OK 100 100 - 100 - 2.3=100 HD3 PRO 97 + HG3 PRO 397 OK 86 100 - 86 - 1110/2.3=10, 3389/1.8=10, 2.3/3387=9, 3373/2.3=8...(40) HD3 PRO 97 - HG3 PRO 398 OK 42 98 - 42 - 3.6/3403=4, 1108/2.3=4, 3.0/3401=4, 3381/5.4=4...(21) HD3 PRO 97 - HG3 PRO 98 OK 37 98 - 38 - 7.7=12, 3.6/3403=5, 3.0/3401=4, 1108/2.3=3...(13) HD2 ARG 70 - HG2 PRO 409 OK 21 96 - 22 - 2578/2.3=3, 2577/1.8=2, ~2565=2, 2576/2.3=2...(10) HD2 ARG 70 - HG2 PRO 109 OK 20 96 - 21 - 2578/2.3=2, 2577/1.8=2, ~2565=2, 2576/2.3=2...(10) HA LEU 73 - HG3 PRO 397 OK 20 100 - 20 - 3389/1.8=3, 1110/2.3=2, 3373/2.3=2, 3397/2.3=2...(6) HA LEU 73 - HG3 PRO 97 OK 19 100 - 19 - 3389/1.8=2, 1110/2.3=2, 3373/2.3=2, 3397/2.3=2...(6) QD ARG 103 - HG3 PRO 397 OK 18 99 - 18 - 1110/2.3=2, 3389/1.8=2, 3397/2.3=2, 3373/2.3=1 HA LEU 73 - HG2 PRO 409 OK 16 99 - 16 - ~319=3, ~1905=1, 3.0/3699=1, ~3709=1 QD ARG 103 - HG3 PRO 97 OK 16 99 - 17 - 1110/2.3=2, 3389/1.8=2, 3397/2.3=1, 3373/2.3=1 HA LEU 73 - HG2 PRO 109 OK 16 99 - 16 - ~319=3, ~1905=1, 3.0/3699=1, ~3709=1 QD ARG 103 - HG3 PRO 98 OK 11 97 - 12 - 3552/3.8=2 QD ARG 103 - HG3 PRO 398 poor 10 97 - 10 - 3552/3.8=2 QD ARG 124 - HG3 PRO 397 lone 8 89 - 9 - 3397/2.3=1, 3389/1.8=1, 1110/2.3=1 QD ARG 124 - HG3 PRO 97 lone 8 89 - 9 - 3397/2.3=1, 3389/1.8=1 HD2 ARG 70 - HG3 PRO 397 lone 8 97 - 8 - HD2 ARG 70 - HG3 PRO 97 lone 7 97 - 7 - HA LEU 73 - HG3 PRO 98 lone 7 98 - 7 - HB2 PHE 50 - HG3 PRO 397 lone 7 81 - 8 - ~275=1 HB2 PHE 50 - HG3 PRO 97 lone 7 81 - 8 - ~275=1 HA LEU 73 - HG3 PRO 398 lone 6 98 - 6 - HD3 PRO 97 - HG2 PRO 409 lone 4 99 - 4 - HD3 PRO 97 - HG2 PRO 109 lone 4 99 - 4 - QD ARG 103 - HG2 PRO 409 lone 4 98 - 4 - QD ARG 103 - HG2 PRO 109 lone 4 98 - 4 - HD2 ARG 70 - HG3 PRO 98 lone 3 95 - 3 - HD2 ARG 70 - HG3 PRO 398 lone 3 95 - 3 - QD ARG 46 - HG3 PRO 397 lone 3 90 - 3 - QD ARG 46 - HG3 PRO 97 lone 3 90 - 3 - QD ARG 124 - HG3 PRO 98 lone 3 85 - 3 - QD ARG 124 - HG3 PRO 398 lone 3 85 - 3 - HB2 PHE 50 - HG3 PRO 98 lone 2 77 - 3 - HB2 PHE 50 - HG3 PRO 398 lone 2 77 - 3 - HB2 PHE 50 - HG2 PRO 409 lone 1 79 - 2 - HB2 PHE 50 - HG2 PRO 109 lone 1 79 - 2 - QD ARG 46 - HG3 PRO 98 lone 1 87 - 1 - QD ARG 46 - HG3 PRO 398 lone 1 87 - 1 - QD ARG 124 - HG2 PRO 409 lone 1 87 - 1 - QD ARG 124 - HG2 PRO 109 lone 1 87 - 1 - QD ARG 46 - HG2 PRO 409 lone 0 89 - 1 - QD ARG 46 - HG2 PRO 109 lone 0 89 - 1 - Peak 3403 from c13no.peaks (4.77, 2.10, 28.28 ppm; 4.23 A): 4 out of 6 assignments used, quality = 1.00: HA PRO 97 + HG3 PRO 97 OK 100 100 - 100 - 3.8=100 HA PRO 97 + HG3 PRO 397 OK 90 100 - 91 - 3370/2.3=20, 3400/2.3=19, 3409/1.8=19, 3384/2.3=18...(31) HA PRO 97 + HG3 PRO 98 OK 85 98 - 86 - 4.6=80, 1190/5.0=7, 4.5/1082=6, 2.3/3401=6...(11) HA PRO 97 + HG3 PRO 398 OK 73 98 - 74 - 3446/2.3=18, 3447/2.3=14, 3434/3.8=10, 3370/5.4=9...(24) HA PRO 97 - HG2 PRO 409 lone 4 99 - 4 - HA PRO 97 - HG2 PRO 109 lone 4 99 - 4 - Peak 3404 from c13no.peaks (3.82, 2.10, 28.28 ppm; 3.32 A): 4 out of 90 assignments used, quality = 1.00: HD2 PRO 97 + HG3 PRO 97 OK 100 100 - 100 - 2.3=100 HD3 PRO 98 + HG3 PRO 98 OK 87 87 - 100 - 2.3=100 HD2 PRO 97 + HG3 PRO 397 OK 77 100 - 77 - 1110/2.3=8, 3384/3.8=8, 2.3/3387=8, 3407/1.8=7...(33) HD3 PRO 98 + HG3 PRO 397 OK 53 90 - 59 - ~3409=7, ~3370=7, ~3400=6, ~3384=6...(27) HD3 PRO 98 - HG3 PRO 97 OK 38 90 - 42 - 5.4=23, 3399/2.3=4, 3398/2.3=4, 3407/1.8=3...(12) HD3 PRO 98 - HG3 PRO 398 OK 38 87 - 44 - ~409=6, ~3446=6, ~413=6, ~3447=4...(15) HD2 PRO 97 - HG3 PRO 398 OK 33 99 - 34 - 3384/4.6=6, 3.0/3401=3, 3.6/3403=3, 2.3/3387=3...(18) HA3 GLY 110 - HG2 PRO 109 OK 31 99 - 31 - 6.0=17, 3711/3.8=6, 4077/2.3=3, 3.0/1254=3...(6) HD2 PRO 97 - HG3 PRO 98 OK 30 99 - 30 - 7.7=8, 3.6/3403=4, 3.0/3401=3, 2.3/3387=2...(13) HA3 GLY 110 - HG2 PRO 409 OK 28 99 - 28 - 3711/3.8=5, 3718/5.0=3, 4077/2.3=2, ~3695=2...(15) HD3 PRO 58 - HG3 PRO 397 OK 21 100 - 21 - 2153=2, 3407/1.8=2, 1108/2.3=1, ~3408=1...(6) HD3 PRO 58 - HG3 PRO 97 OK 21 100 - 21 - 2153=2, 3407/1.8=2, 1108/2.3=1, ~3408=1...(6) HD3 PRO 112 - HG2 PRO 409 OK 19 93 - 20 - ~3679=3, ~3673=2, 562/5.0=2, 3756/2.3=1...(9) HD3 PRO 58 - HG3 PRO 398 OK 18 98 - 18 - 2153=2, ~996=2, 2155/2.3=1 HD3 PRO 58 - HG3 PRO 98 OK 18 98 - 18 - 2153=2, ~996=1, 2155/2.3=1 HD3 PRO 112 - HG2 PRO 109 OK 17 93 - 19 - ~3679=2, ~3673=2, 562/5.0=1, 4.8/1260=1...(9) HD3 PRO 112 - HG3 PRO 397 OK 16 95 - 17 - 3759/2.3=2, 3758/1.8=2, ~3771=1, 2.3/3784=1 HD3 PRO 112 - HG3 PRO 97 OK 16 95 - 17 - 3759/2.3=2, 3758/1.8=2, ~3771=1, 2.3/3784=1 HA VAL 104 - HG3 PRO 398 OK 14 75 - 19 - 2.3/3595=2, ~3596=1, 3570/3.8=1, 451/2.3=1...(7) HA VAL 104 - HG3 PRO 98 OK 14 75 - 19 - 2.3/3595=2, 451/2.3=1, 3570/3.8=1, 3.0/3699=1...(6) HA VAL 104 - HG3 PRO 397 OK 13 78 - 17 - 2.3/3595=2, 3590/6.7=2, 3407/1.8=1, 3.0/3699=1 HA VAL 104 - HG3 PRO 97 OK 13 78 - 17 - 2.3/3595=2, 3590/6.5=2, 3407/1.8=1, 3.0/3699=1 HA GLU 54 - HG3 PRO 97 OK 13 96 - 13 - 101/1.8=2, 100/2.3=2, 7.9/3432=1, 1108/2.3=1 HA GLU 54 - HG3 PRO 397 OK 12 96 - 13 - 101/1.8=2, 100/2.3=2, 7.9/3432=1, 1108/2.3=1 HA VAL 104 - HG2 PRO 409 OK 11 76 - 15 - ~3597=2, 2.3/3595=2, ~738=1, 3.0/3699=1 HA VAL 104 - HG2 PRO 109 OK 11 76 - 14 - ~3597=2, 2.3/3595=2, ~738=1, 3.0/3699=1 HA GLU 113 - HG2 PRO 409 poor 8 79 - 11 - ~3694=2, ~3695=1, 562/5.0=1 HA GLU 113 - HG2 PRO 109 poor 8 79 - 10 - ~3694=2, ~3695=1, 562/5.0=1 HD2 PRO 40 - HG3 PRO 397 lone 6 68 - 10 - 3447/3.8=1 HD2 PRO 40 - HG3 PRO 97 lone 6 68 - 9 - 3447/3.8=1 HD2 PRO 40 - HG3 PRO 398 lone 6 65 - 9 - ~1548=1, 3447/4.6=1, ~1549=1 HD3 PRO 112 - HG3 PRO 98 lone 6 91 - 6 - 3759/5.4=1 HD3 PRO 112 - HG3 PRO 398 lone 6 91 - 6 - 3759/5.4=1 HD2 PRO 40 - HG3 PRO 98 lone 6 65 - 9 - ~1548=1, 3447/4.6=1 HD2 PRO 126 - HG3 PRO 397 lone 5 100 - 5 - HA GLU 54 - HG3 PRO 98 lone 5 93 - 6 - HA GLU 54 - HG3 PRO 398 lone 5 93 - 6 - HD2 PRO 126 - HG3 PRO 97 lone 5 100 - 5 - HA LYS 80 - HG2 PRO 409 lone 4 58 - 7 - 4.4/2879=2, 5.9/2873=1 HA ARG 66 - HG3 PRO 397 lone 4 85 - 5 - HA LYS 80 - HG2 PRO 109 lone 4 58 - 7 - 4.4/2879=2, 5.9/2873=1 HA ARG 66 - HG3 PRO 97 lone 4 85 - 4 - HD3 PRO 98 - HG2 PRO 409 lone 3 89 - 4 - HD2 PRO 97 - HG2 PRO 409 lone 3 99 - 3 - HD2 PRO 97 - HG2 PRO 109 lone 3 99 - 3 - HA GLU 113 - HG3 PRO 397 lone 3 81 - 4 - HD3 PRO 98 - HG2 PRO 109 lone 3 89 - 4 - HA GLU 113 - HG3 PRO 97 lone 3 81 - 4 - HA3 GLY 110 - HG3 PRO 397 lone 3 100 - 3 - HD2 PRO 126 - HG3 PRO 398 lone 3 98 - 3 - HA3 GLY 110 - HG3 PRO 97 lone 3 100 - 3 - HD2 PRO 126 - HG3 PRO 98 lone 3 98 - 3 - HA ARG 48 - HG3 PRO 397 lone 2 92 - 3 - HA3 GLY 110 - HG3 PRO 398 lone 2 99 - 2 - HA3 GLY 110 - HG3 PRO 98 lone 2 99 - 2 - HA ARG 48 - HG3 PRO 97 lone 2 92 - 3 - HA LYS 80 - HG3 PRO 397 lone 2 60 - 4 - 4.4/2879=1 HA LYS 80 - HG3 PRO 97 lone 2 60 - 4 - 4.4/2879=1 HA GLU 81 - HG3 PRO 398 lone 2 90 - 2 - HA GLU 81 - HG3 PRO 98 lone 2 90 - 2 - HA GLU 81 - HG3 PRO 397 lone 2 93 - 2 - HA GLU 81 - HG2 PRO 409 lone 2 92 - 2 - QA GLY 128 - HG2 PRO 109 lone 2 83 - 2 - 3499/5.0=1 HA GLU 81 - HG3 PRO 97 lone 2 93 - 2 - HA GLU 81 - HG2 PRO 109 lone 2 92 - 2 - QA GLY 128 - HG2 PRO 409 lone 2 83 - 2 - 3499/5.0=1 HD2 PRO 126 - HG2 PRO 109 lone 2 99 - 2 - HD2 PRO 126 - HG2 PRO 409 lone 2 99 - 2 - HD3 PRO 58 - HG2 PRO 409 lone 2 99 - 2 - HD3 PRO 58 - HG2 PRO 109 lone 2 99 - 2 - HA ARG 48 - HG2 PRO 409 lone 1 90 - 2 - HA ARG 48 - HG2 PRO 109 lone 1 90 - 2 - HA GLU 113 - HG3 PRO 98 lone 1 77 - 2 - HA GLU 113 - HG3 PRO 398 lone 1 77 - 2 - HA ARG 66 - HG3 PRO 98 lone 1 81 - 1 - HA ARG 48 - HG3 PRO 398 lone 1 89 - 1 - HA ARG 48 - HG3 PRO 98 lone 1 89 - 1 - HA ARG 66 - HG3 PRO 398 lone 1 81 - 1 - HD2 PRO 40 - HG2 PRO 409 lone 1 66 - 2 - HD2 PRO 40 - HG2 PRO 109 lone 1 66 - 2 - HA ARG 66 - HG2 PRO 409 lone 1 83 - 1 - HA ARG 66 - HG2 PRO 109 lone 1 83 - 1 - HA GLU 54 - HG2 PRO 409 lone 1 94 - 1 - HA GLU 54 - HG2 PRO 109 lone 1 94 - 1 - HA LYS 80 - HG3 PRO 98 lone 1 57 - 1 - HA LYS 80 - HG3 PRO 398 lone 1 57 - 1 - QA GLY 128 - HG3 PRO 397 lone 0 85 - 1 - QA GLY 128 - HG3 PRO 97 lone 0 85 - 1 - QA GLY 128 - HG3 PRO 98 lone 0 81 - 0 - QA GLY 128 - HG3 PRO 398 lone 0 81 - 0 - Peak 3405 from c13no.peaks (0.90, 2.10, 28.28 ppm; 3.22 A): 4 out of 60 assignments used, quality = 0.95: QG2 ILE 100 + HG3 PRO 397 OK 57 100 - 57 - 1614/2.3=5, 3385/1.8=5, 1612/2.3=4, ~2727=4...(30) QG2 ILE 100 + HG3 PRO 97 OK 56 100 - 57 - 1614/2.3=5, 3385/1.8=5, 1612/2.3=4, ~2727=4...(31) HB3 LEU 96 + HG3 PRO 397 OK 53 90 - 58 - ~3411=5, 3385/1.8=5, ~3414=5, ~3413=4...(32) HB3 LEU 96 + HG3 PRO 97 OK 47 90 - 52 - 6.5=12, ~3411=4, ~3414=4, ~3413=4...(21) QD1 ILE 100 - HG3 PRO 397 OK 38 73 - 52 - 2726/1.8=6, 2727/2.3=5, 2728/2.3=5, ~3395=4...(26) QD1 ILE 100 - HG3 PRO 97 OK 38 73 - 52 - 2726/1.8=6, 2727/2.3=5, 2728/2.3=5, ~3395=4...(26) QD2 LEU 118 - HG2 PRO 409 OK 33 95 - 35 - 3939/2.3=6, ~3940=5, 3681/1.8=3, 3689/2.3=3...(12) QD2 LEU 118 - HG2 PRO 109 OK 33 95 - 35 - 3939/2.3=5, ~3940=5, 3681/1.8=3, 3689/2.3=3...(13) QD1 LEU 118 - HG2 PRO 409 OK 21 61 - 34 - 3940/2.3=5, ~3939=4, 3924/3.8=3, 3681/1.8=3...(14) QG2 ILE 100 - HG3 PRO 98 OK 20 98 - 21 - 8.6=5, 1617/8.5=2, 3449/3.8=2, 4.0/3418=1...(7) QD1 LEU 118 - HG2 PRO 109 OK 20 61 - 34 - 3940/2.3=5, ~3939=4, 3924/3.8=3, 3681/1.8=3...(14) QG1 VAL 77 - HG2 PRO 409 OK 17 99 - 17 - 3681/1.8=2, 3685/2.3=2, 3689/2.3=2, 3675/2.3=1...(7) QG1 VAL 77 - HG2 PRO 109 OK 17 99 - 17 - 3681/1.8=2, 3685/2.3=2, 3689/2.3=2, 3675/2.3=1...(6) QG2 VAL 77 - HG2 PRO 409 OK 16 85 - 19 - 1730/1.8=2, 3685/2.3=2, 1731/2.3=2, 3670/2.3=1...(9) QG2 VAL 77 - HG2 PRO 109 OK 15 85 - 18 - 1730/1.8=2, 1731/2.3=2, 3685/2.3=1, 3670/2.3=1...(9) QG2 ILE 100 - HG3 PRO 398 OK 15 98 - 15 - 3449/3.8=2, 1612/5.4=1, 1193/5.0=1 HB3 LEU 96 - HG3 PRO 398 OK 12 87 - 13 - 3.2/3410=2, 6.0/3403=2, 3449/3.8=1 ?HB3 LEU 73 - HG2 PRO 409 OK 11 99 - 11 - 3681/1.8=2, 3670/2.3=1, 3685/2.3=1, 3675/2.3=1 ?HB3 LEU 73 - HG2 PRO 109 OK 10 99 - 10 - 3681/1.8=1, 3670/2.3=1, 3685/2.3=1, 3675/2.3=1 HB3 LEU 96 - HG3 PRO 98 poor 10 87 - 11 - 6.0/3403=2, 3.2/3410=2, 3449/3.8=1 QD2 LEU 86 - HG2 PRO 109 poor 10 92 - 11 - ~3062=2, 3689/2.3=1, 3685/2.3=1 QD2 LEU 86 - HG2 PRO 409 poor 10 92 - 10 - ~3062=2, 3689/2.3=1 QD1 ILE 100 - HG3 PRO 98 poor 9 70 - 13 - 2727/5.4=3, 4.9/3418=1, 1193/5.0=1, 8.9/1082=1...(6) QD1 ILE 100 - HG3 PRO 398 poor 9 70 - 12 - 2727/5.4=3, 1193/5.0=1, 2731/2.3=1 QD2 LEU 118 - HG3 PRO 397 lone 8 97 - 8 - 3933/1.8=2, 3938/2.3=1 QD2 LEU 118 - HG3 PRO 97 lone 8 97 - 8 - 3933/1.8=2, 3938/2.3=1 QG2 ILE 100 - HG2 PRO 409 lone 7 99 - 7 - QG2 ILE 100 - HG2 PRO 109 lone 7 99 - 7 - QG1 VAL 88 - HG2 PRO 409 lone 7 99 - 7 - QG1 VAL 88 - HG2 PRO 109 lone 7 99 - 7 - HB3 LEU 96 - HG2 PRO 409 lone 6 89 - 7 - HB3 LEU 96 - HG2 PRO 109 lone 6 89 - 7 - QD1 LEU 118 - HG3 PRO 397 lone 4 63 - 6 - QD1 LEU 118 - HG3 PRO 97 lone 4 63 - 6 - QD2 LEU 86 - HG3 PRO 397 lone 4 93 - 4 - QD2 LEU 86 - HG3 PRO 97 lone 4 93 - 4 - QG1 VAL 88 - HG3 PRO 397 lone 4 100 - 4 - QG1 VAL 88 - HG3 PRO 97 lone 3 100 - 3 - QD1 ILE 100 - HG2 PRO 109 lone 3 71 - 4 - QD1 ILE 100 - HG2 PRO 409 lone 3 71 - 4 - QG1 VAL 77 - HG3 PRO 397 lone 3 100 - 3 - QG1 VAL 77 - HG3 PRO 97 lone 3 100 - 2 - QG1 VAL 77 - HG3 PRO 98 lone 2 99 - 2 - QG1 VAL 77 - HG3 PRO 398 lone 2 99 - 2 - QD2 LEU 118 - HG3 PRO 398 lone 2 94 - 3 - QD2 LEU 118 - HG3 PRO 98 lone 2 94 - 3 - ?HB3 LEU 73 - HG3 PRO 397 lone 2 100 - 2 - QG1 VAL 88 - HG3 PRO 98 lone 2 98 - 2 - ?HB3 LEU 73 - HG3 PRO 97 lone 2 100 - 2 - QG1 VAL 88 - HG3 PRO 398 lone 2 98 - 2 - QG2 VAL 77 - HG3 PRO 397 lone 2 87 - 2 - QG2 VAL 77 - HG3 PRO 97 lone 2 87 - 2 - QG2 VAL 77 - HG3 PRO 398 lone 2 83 - 2 - QG2 VAL 77 - HG3 PRO 98 lone 2 83 - 2 - ?HB3 LEU 73 - HG3 PRO 98 lone 1 98 - 1 - ?HB3 LEU 73 - HG3 PRO 398 lone 1 98 - 1 - QD2 LEU 86 - HG3 PRO 98 lone 1 90 - 1 - QD2 LEU 86 - HG3 PRO 398 lone 1 90 - 1 - QD1 LEU 118 - HG3 PRO 398 lone 1 60 - 2 - QD1 LEU 118 - HG3 PRO 98 lone 1 60 - 2 - Peak 3407 from c13no.peaks (3.81, 2.28, 28.28 ppm; 3.20 A): 2 out of 30 assignments used, quality = 1.00: HD2 PRO 97 + HG2 PRO 97 OK 99 99 - 100 - 2.3=100 HD2 PRO 97 + HG2 PRO 397 OK 78 99 - 78 - 3.0/3388=10, 1110/2.3=8, 3384/3.8=8, 2.3/3387=7...(37) HD3 PRO 98 - HG2 PRO 397 OK 45 76 - 59 - 2.5/3409=10, 3.8/3388=7, ~3370=6, ~3400=6...(26) HD3 PRO 98 - HG2 PRO 97 OK 30 76 - 40 - 5.4=21, 3398/2.3=4, 3399/2.3=4, 1108/2.3=2...(11) HD3 PRO 58 - HG2 PRO 397 OK 20 100 - 20 - 1.8/3408=2, 2153/1.8=1, 1108/2.3=1, 2154=1 HD3 PRO 58 - HG2 PRO 97 OK 19 100 - 19 - 1.8/3408=2, 2153/1.8=1, 1108/2.3=1, 2154=1 HD3 PRO 112 - HG2 PRO 397 OK 16 99 - 16 - 3759/2.3=2, 3758=1, ~3771=1, 3.0/3387=1 HD3 PRO 112 - HG2 PRO 97 OK 16 99 - 16 - 3759/2.3=2, 3758=1, ~3771=1, 3.0/3387=1 HA VAL 104 - HG2 PRO 397 OK 14 92 - 16 - 3590/6.7=2 HA VAL 104 - HG2 PRO 97 OK 14 92 - 15 - 3590/6.5=2 HA GLU 54 - HG2 PRO 97 OK 13 85 - 15 - 101=2, 100/2.3=1, 2183/3429=1, 2.5/104=1 HA GLU 54 - HG2 PRO 397 OK 12 85 - 15 - 101=2, 100/2.3=1, 2183/3429=1, 3.6/809=1 HD2 PRO 126 - HG2 PRO 397 lone 6 97 - 6 - HD2 PRO 126 - HG2 PRO 97 lone 5 97 - 5 - HA ARG 66 - HG2 PRO 397 lone 5 96 - 5 - HA2 GLY 94 - HG2 PRO 397 lone 5 73 - 7 - 8.5/3411=1, 6.5/3431=1 HA ARG 66 - HG2 PRO 97 lone 5 96 - 5 - HA2 GLY 94 - HG2 PRO 97 lone 4 73 - 5 - 8.5/3411=1 HA GLU 113 - HG2 PRO 397 lone 4 93 - 4 - HA GLU 113 - HG2 PRO 97 lone 4 93 - 4 - HA3 GLY 110 - HG2 PRO 397 lone 2 99 - 2 - HA3 GLY 110 - HG2 PRO 97 lone 2 99 - 2 - HA ARG 48 - HG2 PRO 397 lone 2 78 - 3 - HA ARG 48 - HG2 PRO 97 lone 2 78 - 3 - HA LYS 80 - HG2 PRO 397 lone 2 78 - 2 - HA LYS 80 - HG2 PRO 97 lone 2 78 - 2 - HA GLU 81 - HG2 PRO 397 lone 1 81 - 1 - HA GLU 81 - HG2 PRO 97 lone 1 81 - 1 - QA GLY 128 - HG2 PRO 397 lone 0 68 - 1 - QA GLY 128 - HG2 PRO 97 lone 0 68 - 0 - Peak 3408 from c13no.peaks (4.07, 2.28, 28.28 ppm; 3.73 A): 6 out of 18 assignments used, quality = 0.93: HA LEU 96 + HG2 PRO 397 OK 68 100 - 68 - 3.8/3411=8, 3383/2.3=8, 4.8/3409=7, 3.8/3389=6...(31) HA LEU 96 + HG2 PRO 97 OK 50 100 - 50 - 5.7=28, 3.8/3411=8, 3.0/3385=4, 3.0/3386=4...(12) HA3 GLY 39 + HG2 PRO 397 OK 23 100 - 23 - 1500/3.8=6, 3383/2.3=2, 1503/1.8=2, 1502=1...(7) HA3 GLY 39 + HG2 PRO 97 OK 22 100 - 22 - 1500/3.8=6, 3383/2.3=2, 1503/1.8=2, 1502=1...(6) HD2 PRO 58 + HG2 PRO 397 OK 15 68 - 22 - 1.8/3407=2, 3.0/3387=1, 2146/2.3=1, ~2153=1 HD2 PRO 58 + HG2 PRO 97 OK 15 68 - 21 - 1.8/3407=2, 3.0/3387=1, 2146/2.3=1, ~2153=1 HA LEU 68 - HG2 PRO 397 lone 8 100 - 8 - 3383/2.3=1 HA LEU 68 - HG2 PRO 97 lone 7 100 - 7 - 3383/2.3=1 HA ALA 43 - HG2 PRO 397 lone 6 87 - 7 - 1580/2.3=1 HA ALA 43 - HG2 PRO 97 lone 6 87 - 6 - 1580/2.3=1 HA ALA 42 - HG2 PRO 397 lone 5 99 - 5 - 1580/2.3=1 HA ALA 42 - HG2 PRO 97 lone 4 99 - 4 - 1580/2.3=1 HA GLU 85 - HG2 PRO 397 lone 4 99 - 4 - HA GLU 85 - HG2 PRO 97 lone 4 99 - 4 - HA GLU 114 - HG2 PRO 397 lone 4 78 - 5 - HA GLU 114 - HG2 PRO 97 lone 4 78 - 5 - HA GLU 90 - HG2 PRO 397 lone 2 63 - 3 - HA GLU 90 - HG2 PRO 97 lone 2 63 - 3 - Peak 3409 from c13no.peaks (4.77, 2.28, 28.28 ppm; 4.09 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HG2 PRO 97 OK 100 100 - 100 - 3.8=100 HA PRO 97 + HG2 PRO 397 OK 90 100 - 90 - 3370/2.3=19, 3400/2.3=18, 3384/2.3=18, 2.3/3388=17...(33) Peak 3410 from c13no.peaks (-0.08, 2.10, 28.28 ppm; 5.09 A): 2 out of 6 assignments used, quality = 0.99: QD2 LEU 96 + HG3 PRO 397 OK 91 99 - 92 - 3413/2.3=23, 3411/1.8=22, 3414/2.3=22, 3312/5.7=11...(34) QD2 LEU 96 + HG3 PRO 97 OK 91 99 - 91 - 6.5=48, 3413/2.3=23, 3414/2.3=21, 3411/1.8=21...(24) QD2 LEU 96 - HG3 PRO 98 OK 44 97 - 45 - 3411/7.0=8, 3413/7.7=7, 3414/7.7=7, 3465/8.6=5...(12) QD2 LEU 96 - HG3 PRO 398 OK 41 97 - 42 - 3411/7.0=8, 3413/7.7=7, 3414/7.7=7, 6.4/3403=4...(13) QD2 LEU 96 - HG2 PRO 409 OK 14 98 - 14 - 1746/2.3=1, ~3335=1, ~909=1, ~3322=1 QD2 LEU 96 - HG2 PRO 109 OK 14 98 - 14 - 1746/2.3=1, ~3335=1, ~909=1, ~3322=1 Peak 3411 from c13no.peaks (-0.08, 2.28, 28.28 ppm; 4.86 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG2 PRO 397 OK 93 99 - 94 - 3413/2.3=22, 3414/2.3=21, 3410/1.8=12, 3.8/3408=10...(45) QD2 LEU 96 + HG2 PRO 97 OK 89 99 - 90 - 6.5=42, 3413/2.3=22, 3414/2.3=20, 3410/1.8=11...(31) Peak 3412 from c13no.peaks (0.89, 3.82, 50.60 ppm; 3.67 A): 6 out of 24 assignments used, quality = 1.00: QG2 ILE 100 + HD2 PRO 397 OK 73 100 - 74 - 3465/5.3=8, 3.2/3375=8, 1614/1.8=7, 1609/5.3=6...(32) QG2 ILE 100 + HD2 PRO 97 OK 72 100 - 72 - 3465/5.3=8, 3.2/3375=8, 1614/1.8=7, 1609/5.3=6...(31) QD1 ILE 100 + HD2 PRO 397 OK 64 90 - 71 - 2.1/3375=9, 2728/1.8=9, 2727/3.0=8, 2726/2.3=8...(31) QD1 ILE 100 + HD2 PRO 97 OK 63 90 - 70 - 2.1/3375=9, 2728/1.8=9, 2727/3.0=8, 2726/2.3=8...(30) HB3 LEU 96 + HD2 PRO 97 OK 57 73 - 77 - 4.8=45, 3.2/3413=11, ~3414=7, 3.2/3415=6...(20) HB3 LEU 96 + HD2 PRO 397 OK 56 73 - 76 - 3.2/3413=12, ~3414=7, 3.2/3415=6, ~3411=6...(35) QQG VAL 104 - HD2 PRO 397 OK 20 73 - 27 - 3592/5.3=5, 3591/5.3=4, 681=2, 3595/2.3=2...(10) QQG VAL 104 - HD2 PRO 97 OK 18 73 - 25 - 3592/5.3=5, 3591/5.3=4, 681=2, 3579/4.8=2...(8) QD2 LEU 118 - HD2 PRO 397 OK 10 85 - 12 - 3938=2, 3933/2.3=2 QD2 LEU 118 - HD2 PRO 97 poor 10 85 - 12 - 3938=2, 3933/2.3=1 QG1 VAL 88 - HD2 PRO 397 lone 6 97 - 6 - QG1 VAL 88 - HD2 PRO 97 lone 6 97 - 6 - QD2 LEU 86 - HD2 PRO 397 lone 5 99 - 5 - QD2 LEU 86 - HD2 PRO 97 lone 5 99 - 5 - QD1 LEU 122 - HD2 PRO 97 lone 4 65 - 7 - 4007/1.8=1 QD1 LEU 122 - HD2 PRO 397 lone 4 65 - 7 - 4007/1.8=1 QD2 LEU 122 - HD2 PRO 97 lone 4 63 - 6 - ~4007=1 QD2 LEU 122 - HD2 PRO 397 lone 4 63 - 6 - ~4007=1 QG1 VAL 77 - HD2 PRO 397 lone 3 99 - 3 - QG1 VAL 77 - HD2 PRO 97 lone 3 99 - 3 - QG2 VAL 77 - HD2 PRO 97 lone 3 97 - 3 - ?HB3 LEU 73 - HD2 PRO 397 lone 3 100 - 3 - ?HB3 LEU 73 - HD2 PRO 97 lone 3 100 - 3 - QG2 VAL 77 - HD2 PRO 397 lone 3 97 - 3 - Peak 3413 from c13no.peaks (-0.08, 3.82, 50.60 ppm; 4.15 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD2 PRO 397 OK 89 99 - 89 - 3414/1.8=18, 3411/2.3=14, 3312/3.8=12, 1189/4.8=11...(45) QD2 LEU 96 + HD2 PRO 97 OK 88 99 - 88 - 5.3=49, 3414/1.8=18, 3411/2.3=13, 1189/4.8=10...(31) Peak 3414 from c13no.peaks (-0.07, 3.24, 50.60 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HD3 PRO 397 OK 90 100 - 90 - 3413/1.8=18, 3312/3.8=13, 3411/2.3=13, 3327=12...(44) QD2 LEU 96 + HD3 PRO 97 OK 89 100 - 89 - 5.3=49, 3413/1.8=18, 3411/2.3=12, 2.1/3376=11...(38) Peak 3415 from c13no.peaks (0.53, 3.82, 50.60 ppm; 5.26 A): 2 out of 4 assignments used, quality = 1.00: QD1 LEU 96 + HD2 PRO 97 OK 96 96 - 100 - 5.3=100 QD1 LEU 96 + HD2 PRO 397 OK 91 96 - 95 - 2.1/3413=24, ~3414=19, ~3411=15, 3314/5.3=15...(43) ?HB3 LEU 73 - HD2 PRO 397 OK 27 75 - 37 - 3376/1.8=6, 1188/4.8=5, 915/3.8=5, 1742/5.3=5...(9) ?HB3 LEU 73 - HD2 PRO 97 OK 26 75 - 35 - 3376/1.8=5, 1188/4.8=5, 917/3.8=5, 1742/5.3=4...(8) Peak 3416 from c13no.peaks (7.37, 2.58, 31.19 ppm; 4.94 A): 4 out of 14 assignments used, quality = 0.95: H ILE 100 + HB2 PRO 97 OK 70 98 - 72 - 8.4=20, 4.5/3395=11, 4.9/2727=10, 4.0/3458=10...(23) H ILE 100 + HB2 PRO 397 OK 66 98 - 68 - 4.5/3395=11, 4.0/3458=11, 4.9/2727=11, 3419/2.3=7...(27) H ARG 103 + HB2 PRO 397 OK 32 93 - 34 - 3435/5.0=4, 3419/2.3=3, 224/6.3=3, 246=3...(17) H ARG 103 + HB2 PRO 97 OK 31 93 - 34 - 3435/5.0=4, 3419/2.3=3, 224/6.2=3, 246=2...(17) HZ2 TRP 72 - HB2 PRO 97 OK 21 99 - 21 - 189/2.3=3, 2.8/253=3, ~252=2, 3418/2.3=2...(6) HZ2 TRP 72 - HB2 PRO 397 OK 20 99 - 20 - 189/2.3=3, 2.8/253=3, ~252=2, 3418/2.3=1...(6) QE PHE 47 - HB2 PRO 397 lone 10 100 - 10 - 312=1 QE PHE 47 - HB2 PRO 97 lone 10 100 - 10 - 312=1 H GLU 67 - HB2 PRO 397 lone 9 89 - 10 - 3419/2.3=1 H TRP 72 - HB2 PRO 397 poor 9 71 - 12 - 6.3/3397=1, 3419/2.3=1, 7.5/253=1 H GLU 67 - HB2 PRO 97 lone 9 89 - 10 - 3419/2.3=1 H TRP 72 - HB2 PRO 97 poor 9 71 - 12 - 6.3/3397=1, 3419/2.3=1, 7.5/253=1 HH2 TRP 72 - HB2 PRO 97 poor 8 65 - 12 - ~189=2, ~3419=2, 5.0/253=2, 2.5/186=1 HH2 TRP 72 - HB2 PRO 397 poor 8 65 - 11 - ~189=2, 5.0/253=2, ~3419=2, 2.5/186=1 Peak 3417 from c13no.peaks (8.25, 2.58, 31.19 ppm; 5.12 A): 4 out of 4 assignments used, quality = 0.68: H GLU 125 + HB2 PRO 397 OK 35 100 - 35 - 1331/2.3=22, 606/3.0=3, 1331/3370=3, 1333/1.8=2...(6) H GLU 125 + HB2 PRO 97 OK 33 100 - 33 - 1331/2.3=21, 606/3.0=3, 1333/1.8=2, 1331/1116=2...(6) H MET 83 + HB2 PRO 397 OK 14 95 - 15 - 1068=2, 1069/5.4=2, 2.9/311=1, 4.0/314=1...(8) H MET 83 + HB2 PRO 97 OK 14 95 - 15 - 1068=2, 1069/5.4=2, 2.9/311=1, 4.0/2959=1...(7) Peak 3418 from c13no.peaks (7.36, 2.10, 28.28 ppm; 4.41 A): 6 out of 36 assignments used, quality = 0.93: H ILE 100 + HG3 PRO 98 OK 50 98 - 51 - 7.2=23, 224/5.0=8, 3435/3.8=5, 3453/6.3=5...(13) H ILE 100 + HG3 PRO 97 OK 40 100 - 41 - 3416/2.3=7, 3419/1.8=5, 224/6.9=5, 3435/5.6=3...(16) H ILE 100 + HG3 PRO 397 OK 40 100 - 40 - 3416/2.3=6, 3419/1.8=6, 224/6.9=4, 3435/5.6=3...(18) H ILE 100 + HG3 PRO 398 OK 33 98 - 34 - 224/5.0=7, 3435/3.8=5, 3442/2.3=4, 3416/5.4=4...(12) H ARG 103 + HG3 PRO 397 OK 25 99 - 26 - 3416/2.3=3, 3419/1.8=3, 3435/5.6=3, 284/6.7=2...(12) H ARG 103 + HG3 PRO 98 OK 24 96 - 26 - 3435/3.8=4, 224/5.0=3, 3442/2.3=2, 3416/5.4=2...(10) H ARG 103 - HG3 PRO 97 OK 24 99 - 25 - 3416/2.3=3, 3419/1.8=3, 3435/5.6=3, 284/6.5=2...(11) H ARG 103 - HG3 PRO 398 OK 24 96 - 25 - 3435/3.8=4, 224/5.0=3, 3442/2.3=2, 3453/6.3=2...(12) HZ2 TRP 72 - HG3 PRO 97 OK 16 100 - 16 - 189/1.8=3, 3416/2.3=2, ~252=1, ~253=1 HZ2 TRP 72 - HG3 PRO 397 OK 16 100 - 15 - 189/1.8=3, 3416/2.3=2, ~252=1, ~253=1 H ARG 103 - HG2 PRO 409 OK 12 97 - 12 - 3.6/1587=3, 4.7/3699=1, 244/2.3=1, 5.6/3595=1 H ARG 103 - HG2 PRO 109 OK 11 97 - 12 - 3.6/1587=3, 4.7/3699=1, 244/2.3=1, ~3692=1 HZ2 TRP 72 - HG3 PRO 98 lone 8 99 - 8 - 3416/5.4=1 H TRP 72 - HG3 PRO 397 lone 7 85 - 8 - 3419/1.8=1 HZ2 TRP 72 - HG3 PRO 398 lone 7 99 - 7 - 3416/5.4=1 QE PHE 47 - HG2 PRO 409 lone 7 99 - 7 - 92/5.7=2, 3657/8.4=1 QE PHE 47 - HG2 PRO 109 lone 7 99 - 7 - 92/5.7=2, 3657/8.6=1 H TRP 72 - HG3 PRO 97 lone 7 85 - 8 - 3419/1.8=1 QE PHE 47 - HG3 PRO 98 lone 6 98 - 6 - H GLU 67 - HG3 PRO 98 lone 6 72 - 8 - QE PHE 47 - HG3 PRO 397 lone 6 100 - 5 - 312/2.3=1 QE PHE 47 - HG3 PRO 97 lone 5 100 - 5 - 312/2.3=1 QE PHE 47 - HG3 PRO 398 lone 5 98 - 5 - H GLU 67 - HG3 PRO 398 lone 5 72 - 7 - H GLU 67 - HG3 PRO 397 lone 5 76 - 7 - 3419/1.8=1 H GLU 67 - HG3 PRO 97 lone 5 76 - 7 - 3419/1.8=1 H TRP 72 - HG3 PRO 98 lone 5 81 - 6 - H ILE 100 - HG2 PRO 409 lone 5 99 - 5 - H ILE 100 - HG2 PRO 109 lone 5 99 - 5 - H TRP 72 - HG3 PRO 398 lone 5 81 - 5 - H TRP 72 - HG2 PRO 409 lone 4 83 - 5 - 4.5/3699=1 H TRP 72 - HG2 PRO 109 lone 4 83 - 5 - 4.5/3699=1 HZ2 TRP 72 - HG2 PRO 409 lone 3 99 - 3 - HZ2 TRP 72 - HG2 PRO 109 lone 3 99 - 3 - H GLU 67 - HG2 PRO 409 lone 2 74 - 3 - H GLU 67 - HG2 PRO 109 lone 2 74 - 3 - Peak 3419 from c13no.peaks (7.37, 2.28, 28.28 ppm; 5.18 A): 5 out of 14 assignments used, quality = 0.94: H ILE 100 + HG2 PRO 397 OK 59 98 - 61 - 3416/2.3=8, 4.5/3386=8, 4.9/2726=8, 4.0/3385=6...(23) H ILE 100 + HG2 PRO 97 OK 59 98 - 60 - 3416/2.3=9, 4.9/2726=8, 4.5/3386=8, 224/6.9=7...(20) H ARG 103 + HG2 PRO 397 OK 31 93 - 33 - 3416/2.3=4, 3435/5.6=4, 284/6.7=3, 224/6.9=3...(15) H ARG 103 + HG2 PRO 97 OK 29 93 - 31 - 3416/2.3=4, 3435/5.6=4, 284/6.5=3, 234/6.5=3...(14) HZ2 TRP 72 + HG2 PRO 97 OK 25 99 - 25 - 189=4, 3416/2.3=3, 2.8/252=3, ~253=2...(7) HZ2 TRP 72 - HG2 PRO 397 OK 25 99 - 25 - 189=4, 3416/2.3=3, 2.8/252=3, ~253=2...(8) H GLU 67 - HG2 PRO 397 OK 11 89 - 12 - 3416/2.3=1 H TRP 72 - HG2 PRO 397 OK 11 71 - 15 - 6.3/3389=2, 5.9/221=1, 3416/2.3=1, 7.5/1913=1 H GLU 67 - HG2 PRO 97 OK 11 89 - 12 - 3416/2.3=1 H TRP 72 - HG2 PRO 97 OK 11 71 - 15 - 6.3/3389=1, 5.9/221=1, 3416/2.3=1, 7.5/1913=1 HH2 TRP 72 - HG2 PRO 97 poor 10 65 - 15 - 2.5/189=3, ~3416=2, 5.0/252=2, ~186=1...(7) HH2 TRP 72 - HG2 PRO 397 poor 9 65 - 14 - 2.5/189=3, 5.0/252=2, ~3416=2, ~186=1...(7) QE PHE 47 - HG2 PRO 397 lone 9 100 - 8 - 312/2.3=1 QE PHE 47 - HG2 PRO 97 lone 8 100 - 8 - 312/2.3=1 Peak 3420 from c13no.peaks (6.55, 3.24, 50.60 ppm; 5.28 A): 2 out of 2 assignments used, quality = 0.97: QE TYR 52 + HD3 PRO 397 OK 84 96 - 88 - 3423/1.8=23, 2.2/3421=22, ~3426=17, 240/5.3=15...(26) QE TYR 52 + HD3 PRO 97 OK 84 96 - 88 - 3423/1.8=22, 2.2/3421=22, ~3426=16, 240/5.3=15...(26) Peak 3421 from c13no.peaks (6.83, 3.24, 50.60 ppm; 4.75 A): 2 out of 2 assignments used, quality = 0.95: QD TYR 52 + HD3 PRO 397 OK 78 92 - 84 - 3426/1.8=20, 2.2/3420=16, ~3423=14, 241=13...(24) QD TYR 52 + HD3 PRO 97 OK 77 92 - 84 - 3426/1.8=19, 2.2/3420=16, ~3423=14, 241=13...(25) Peak 3422 from c13no.peaks (6.91, 3.24, 50.60 ppm; 5.06 A): 4 out of 12 assignments used, quality = 0.99: H LEU 96 + HD3 PRO 97 OK 81 81 - 100 - 4.8=100 H LEU 96 + HD3 PRO 397 OK 70 81 - 87 - 4.8/3414=15, 1189/5.3=12, 3.0/3383=11, 463=10...(30) QD PHE 92 + HD3 PRO 397 OK 61 100 - 61 - 153/5.3=12, 148/5.3=11, 2.2/155=6, 3431/2.3=6...(19) QD PHE 92 + HD3 PRO 97 OK 59 100 - 60 - 153/5.3=12, 148/5.3=11, 2.2/155=6, 3431/2.3=6...(19) HZ PHE 92 - HD3 PRO 397 OK 31 78 - 40 - 183/5.3=10, 182/5.3=8, 2.2/155=6, 183/3414=3...(11) HZ PHE 92 - HD3 PRO 97 OK 30 78 - 38 - 183/5.3=10, 182/5.3=8, 2.2/155=6, 169/2.3=3...(10) HE22 GLN 59 - HD3 PRO 397 OK 26 100 - 26 - 866/1.8=3, ~3428=2, 3431/2.3=2, 3366/3.8=2...(11) HE22 GLN 59 - HD3 PRO 97 OK 26 100 - 26 - 866/1.8=3, ~3428=2, 3431/2.3=2, 3366/3.8=2...(11) HE22 GLN 107 - HD3 PRO 97 OK 13 93 - 14 - 1.7/505=2, 488/1.8=2, ~489=1, 1244/4.8=1 H PHE 50 - HD3 PRO 397 OK 13 85 - 15 - 8.4/3382=3, 777/6.2=3, 4.6/781=2, 3431/2.3=1...(6) H PHE 50 - HD3 PRO 97 OK 13 85 - 15 - 8.4/3382=3, 777/5.9=3, 4.6/781=2, 4.0/3381=1 HE22 GLN 107 - HD3 PRO 397 OK 13 93 - 13 - 1.7/505=2, 488/1.8=2, ~489=1, 1244/4.8=1 Peak 3423 from c13no.peaks (6.56, 3.82, 50.60 ppm; 4.78 A): 2 out of 2 assignments used, quality = 0.91: QE TYR 52 + HD2 PRO 397 OK 70 87 - 80 - 2.2/3426=19, 3420/1.8=17, ~3421=14, 240/5.3=11...(22) QE TYR 52 + HD2 PRO 97 OK 69 87 - 79 - 2.2/3426=19, 3420/1.8=17, ~3421=14, 240/5.3=11...(21) Peak 3426 from c13no.peaks (6.84, 3.82, 50.60 ppm; 4.77 A): 2 out of 2 assignments used, quality = 0.89: QD TYR 52 + HD2 PRO 397 OK 67 81 - 83 - 3421/1.8=20, 2.2/3423=19, ~3420=12, 3432/2.3=12...(24) QD TYR 52 + HD2 PRO 97 OK 66 81 - 82 - 3421/1.8=20, 2.2/3423=18, ~3420=12, 3432/2.3=12...(24) Peak 3427 from c13no.peaks (6.93, 3.82, 50.60 ppm; 5.16 A): 4 out of 8 assignments used, quality = 1.00: H LEU 96 + HD2 PRO 97 OK 99 99 - 100 - 4.8=100 H LEU 96 + HD2 PRO 397 OK 88 99 - 89 - 4.8/3413=15, 1189/5.3=15, 5.9/3384=12, 1188/5.3=12...(32) QD PHE 92 + HD2 PRO 397 OK 62 98 - 64 - 153/5.3=13, 148/5.3=11, ~155=8, 3431/2.3=6...(19) QD PHE 92 + HD2 PRO 97 OK 60 98 - 61 - 153/5.3=13, 148/5.3=11, ~155=7, 3431/2.3=6...(18) HE22 GLN 59 - HD2 PRO 397 OK 30 95 - 32 - 1.7/3428=3, 866=3, 3366/3.8=3, 3431/2.3=2...(12) HE22 GLN 59 - HD2 PRO 97 OK 30 95 - 31 - 1.7/3428=3, 866=3, 3366/3.8=3, 3431/2.3=2...(12) HE22 GLN 107 - HD2 PRO 97 poor 9 65 - 14 - ~505=3, 488=1, 1.7/489=1, 3422/1.8=1 HE22 GLN 107 - HD2 PRO 397 poor 9 65 - 13 - ~505=2, 488=1, 1.7/489=1, 3422/1.8=1 Peak 3428 from c13no.peaks (7.63, 3.82, 50.60 ppm; 5.07 A): 4 out of 14 assignments used, quality = 0.95: H ALA 95 + HD2 PRO 97 OK 58 93 - 63 - 7.9=26, 1111/5.9=14, 1112/5.3=11, 445/4.8=10...(11) H ALA 95 + HD2 PRO 397 OK 58 93 - 63 - 1112/5.3=11, 445/4.8=9, 6.8/3413=9, 1113/5.3=8...(17) HE21 GLN 101 + HD2 PRO 397 OK 48 99 - 48 - 1202/5.3=11, 1201/5.3=8, 1198/4.8=7, 452/4.8=5...(15) HE21 GLN 101 + HD2 PRO 97 OK 46 99 - 46 - 1202/5.3=11, 1201/5.3=8, 1198/4.8=7, 452/4.8=5...(13) HE21 GLN 59 - HD2 PRO 397 OK 30 97 - 31 - 849/4.8=5, 851/4.8=4, 1.7/3427=3, 452/4.8=2...(13) HE21 GLN 59 - HD2 PRO 97 OK 29 97 - 30 - 849/4.8=5, 851/4.8=4, 1.7/3427=3, 452/4.8=2...(13) H GLY 57 - HD2 PRO 397 OK 26 96 - 27 - 400/3423=3, 821=2, 825/2.3=2, 4.8/2146=2...(6) H GLY 57 - HD2 PRO 97 OK 25 96 - 26 - 400/3423=3, 821=2, 825/2.3=2, 4.8/2146=2...(7) HE21 GLN 64 - HD2 PRO 397 OK 20 73 - 27 - ~3430=16, ~925=3, 917/4.8=2, 916/3.0=2 HE21 GLN 64 - HD2 PRO 97 OK 19 73 - 26 - ~3430=15, ~925=3, 917/4.8=2, 916/3.0=2 H LEU 122 - HD2 PRO 397 poor 10 89 - 11 - 4.0/3375=1, 3350/5.3=1 H LEU 122 - HD2 PRO 97 poor 10 89 - 11 - 4.0/3375=1, 3350/5.3=1, 1326/5.8=1 H PHE 47 - HD2 PRO 397 lone 4 78 - 5 - H PHE 47 - HD2 PRO 97 lone 4 78 - 5 - Peak 3429 from c13no.peaks (6.54, 2.28, 28.28 ppm; 5.02 A): 2 out of 2 assignments used, quality = 0.95: QE TYR 52 + HG2 PRO 397 OK 79 99 - 79 - ~3421=14, ~3426=14, 3420/2.3=13, 3423/2.3=10...(22) QE TYR 52 + HG2 PRO 97 OK 78 99 - 78 - ~3421=14, ~3426=14, 3420/2.3=13, 3423/2.3=10...(21) Peak 3430 from c13no.peaks (6.85, 2.28, 28.28 ppm; 4.66 A): 0 out of 2 assignments used, low quality = 0.33: HE22 GLN 64 - HG2 PRO 397 OK 19 76 - 25 - 3348/6.7=8, 3348/3411=3, 925/2.3=3, 3.5/1344=2...(8) HE22 GLN 64 - HG2 PRO 97 OK 17 76 - 23 - 3348/6.5=8, 925/2.3=3, 3.5/1344=2, ~916=2...(8) Peak 3431 from c13no.peaks (6.92, 2.28, 28.28 ppm; 4.82 A): 4 out of 12 assignments used, quality = 0.97: H LEU 96 + HG2 PRO 397 OK 72 92 - 79 - 4.8/3411=12, 3.0/3408=12, 5.9/3409=10, 463/2.3=8...(25) H LEU 96 + HG2 PRO 97 OK 60 92 - 66 - 6.7=36, 4.8/3411=11, 3.0/3408=8, 1188/6.5=6...(11) QD PHE 92 + HG2 PRO 397 OK 53 100 - 53 - 153/6.7=8, 148/6.7=7, ~155=6, 3427/2.3=5...(18) QD PHE 92 + HG2 PRO 97 OK 51 100 - 51 - 153/6.5=8, 148/6.5=7, ~155=6, 3427/2.3=5...(18) HE22 GLN 59 - HG2 PRO 397 OK 21 99 - 21 - 3427/2.3=3, ~3428=2, 3422/2.3=2, 854/1.8=2...(11) HE22 GLN 59 - HG2 PRO 97 OK 21 99 - 21 - 866/2.3=3, 3422/2.3=2, ~3428=2, 854/1.8=2...(11) HZ PHE 92 - HG2 PRO 397 OK 20 63 - 32 - ~155=6, 183/6.7=5, 182/6.7=4, 2.2/157=4...(10) HZ PHE 92 - HG2 PRO 97 OK 20 63 - 31 - ~155=6, 183/6.5=5, 182/6.5=4, 2.2/157=4...(9) H PHE 50 - HG2 PRO 397 OK 10 71 - 14 - 4.6/786=2, 4.6/275=2, 6.9/2042=2, 6.9/2047=1...(7) H PHE 50 - HG2 PRO 97 poor 10 71 - 14 - 4.6/786=2, 4.6/275=2, 777/7.7=1, 6.9/2042=1...(6) HE22 GLN 107 - HG2 PRO 97 poor 9 83 - 11 - ~505=2, 488/2.3=2, ~489=1, 3422/2.3=1 HE22 GLN 107 - HG2 PRO 397 poor 9 83 - 11 - ~505=2, 488/2.3=2, ~489=1 Peak 3432 from c13no.peaks (6.83, 2.10, 28.28 ppm; 5.03 A): 4 out of 6 assignments used, quality = 0.95: QD TYR 52 + HG3 PRO 397 OK 69 85 - 82 - 3426/2.3=20, 3421/2.3=20, ~3429=14, ~3423=14...(20) QD TYR 52 + HG3 PRO 97 OK 69 85 - 81 - 3421/2.3=20, 3426/2.3=20, ~3429=14, ~3423=14...(19) QD TYR 52 + HG3 PRO 98 OK 28 81 - 34 - 3421/7.7=6, 3426/7.7=6, 3486/9.0=4, ~1552=4...(12) QD TYR 52 + HG3 PRO 398 OK 25 81 - 31 - 3426/7.7=7, 3421/7.7=6, ~1552=4, ~230=3...(10) QD TYR 52 - HG2 PRO 109 lone 3 83 - 3 - QD TYR 52 - HG2 PRO 409 lone 3 83 - 3 - Peak 3433 from c13no.peaks (3.58, 4.16, 66.36 ppm; 4.56 A): 4 out of 4 assignments used, quality = 0.86: HA GLN 101 + HA PRO 398 OK 57 89 - 65 - 3.6/3437=10, 2.9/3438=10, 4.8/3448=8, 3598/2.3=5...(21) HA GLN 101 + HA PRO 98 OK 54 89 - 61 - 3.6/3437=10, 2.9/3438=9, 4.8/3448=8, 3598/2.3=5...(21) HD3 PRO 109 + HA PRO 398 OK 15 81 - 18 - 3.0/3692=3, 3.0/3691=3, 3598/2.3=2, 1.8/3679=2...(6) HD3 PRO 109 + HA PRO 98 OK 14 81 - 17 - 3.0/3691=3, 3.0/3692=3, 3598/2.3=2, 1.8/3679=2...(6) Peak 3434 from c13no.peaks (4.77, 4.16, 66.36 ppm; 4.87 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HA PRO 98 OK 99 99 - 100 - 4.5=100 HA PRO 97 + HA PRO 398 OK 87 99 - 89 - 2.5/405=16, 3446/3.6=16, 3370/5.0=14, 3400/5.0=13...(25) Peak 3435 from c13no.peaks (7.37, 4.16, 66.36 ppm; 4.81 A): 4 out of 14 assignments used, quality = 0.99: H ILE 100 + HA PRO 98 OK 75 99 - 76 - 6.9=34, 224/3.6=14, 3453/5.2=8, 4.7/3438=7...(24) H ILE 100 + HA PRO 398 OK 74 99 - 75 - 224/3.5=12, 4.6/3439=11, 4.7/3438=8, 6.4/3433=7...(35) H ARG 103 + HA PRO 398 OK 58 95 - 62 - 3.7/3448=11, 4.6/3437=9, 6.5/3433=7, 224/3.5=5...(31) H ARG 103 + HA PRO 98 OK 56 95 - 60 - 3.7/3448=11, 4.6/3437=9, 6.5/3433=6, 224/3.6=5...(29) HZ2 TRP 72 - HA PRO 398 OK 13 100 - 13 - 189/5.6=2, 3416/5.0=1, 223/3.5=1 HZ2 TRP 72 - HA PRO 98 OK 13 100 - 13 - 189/5.6=2, 3416/5.0=1, 223/3.6=1 H GLU 67 - HA PRO 398 OK 11 87 - 12 - QE PHE 47 - HA PRO 398 OK 11 100 - 10 - 223/3.5=1 H GLU 67 - HA PRO 98 OK 10 87 - 12 - QE PHE 47 - HA PRO 98 OK 10 100 - 10 - H TRP 72 - HA PRO 398 poor 8 73 - 10 - 224/3.5=1 H TRP 72 - HA PRO 98 lone 7 73 - 10 - 224/3.6=1 HH2 TRP 72 - HA PRO 398 lone 2 63 - 3 - HH2 TRP 72 - HA PRO 98 lone 2 63 - 3 - Peak 3436 from c13no.peaks (7.63, 4.16, 66.36 ppm; 4.94 A): 4 out of 14 assignments used, quality = 0.91: HE21 GLN 101 + HA PRO 398 OK 62 99 - 63 - 476=11, 1.7/478=9, 5.8/3433=9, 7.1/3437=6...(25) HE21 GLN 101 + HA PRO 98 OK 60 99 - 61 - 476=10, 1.7/478=8, 5.8/3433=8, 7.1/3437=5...(22) H ALA 95 + HA PRO 398 OK 23 92 - 25 - 1112/8.3=5, 8.7/3434=4, 1113/8.3=3, 445/8.4=3...(9) H ALA 95 + HA PRO 98 OK 19 92 - 20 - 1112/8.4=4, 1113/8.4=3, 445/8.4=3, 3428/6.4=3...(7) HE21 GLN 59 - HA PRO 398 OK 18 97 - 18 - ~3443=2, 849/7.8=2, 8.9/2137=2, 851/7.8=2...(7) HE21 GLN 59 - HA PRO 98 OK 17 97 - 18 - ~3443=2, 849/7.7=2, 8.9/2137=2, 851/7.7=2...(7) H GLY 57 - HA PRO 398 OK 16 95 - 17 - 7.2/2137=3, 4.8/1081=2, 6.8/1096=2, 821/3.6=1...(9) H GLY 57 - HA PRO 98 OK 15 95 - 16 - 7.2/2137=3, 4.8/1081=2, 6.8/1096=1, 821/3.6=1...(8) HE21 GLN 64 - HA PRO 398 poor 8 76 - 10 - ~923=1, 1.7/394=1, 916/5.0=1 HE21 GLN 64 - HA PRO 98 lone 7 76 - 10 - ~923=1, 1.7/394=1, 916/5.0=1 H LEU 122 - HA PRO 398 lone 5 90 - 5 - H LEU 122 - HA PRO 98 lone 4 90 - 5 - H PHE 47 - HA PRO 398 lone 2 81 - 3 - H PHE 47 - HA PRO 98 lone 2 81 - 3 - Peak 3437 from c13no.peaks (8.10, 4.16, 66.36 ppm; 4.74 A): 4 out of 8 assignments used, quality = 0.88: H ALA 102 + HA PRO 398 OK 62 93 - 66 - 2.9/3448=13, 3.6/3433=13, 483/4.5=11, 4.5/3438=8...(27) H ALA 102 + HA PRO 98 OK 58 93 - 62 - 2.9/3448=12, 3.6/3433=12, 483/4.5=10, 4.5/3438=7...(23) H GLY 106 + HA PRO 398 OK 14 60 - 23 - 5.2/3578=4, 4.5/513=3, 4.0/1082=2, 6.9/3570=2...(9) H GLY 106 + HA PRO 98 OK 13 60 - 22 - 5.2/3578=3, 4.5/513=2, 4.0/1082=2, 6.9/3570=2...(8) H LEU 62 - HA PRO 398 lone 5 73 - 6 - 3369/7.3=1 H LEU 62 - HA PRO 98 lone 4 73 - 6 - 3369/7.3=1 H LEU 45 - HA PRO 398 lone 3 92 - 3 - H LEU 45 - HA PRO 98 lone 3 92 - 3 - Peak 3438 from c13no.peaks (8.50, 4.16, 66.36 ppm; 4.03 A): 8 out of 12 assignments used, quality = 0.94: H GLN 101 + HA PRO 398 OK 62 100 - 62 - 2.9/3433=10, 453/3.5=9, 469=8, 4.5/3437=7...(32) H GLN 101 + HA PRO 98 OK 58 100 - 58 - 2.9/3433=10, 453/3.6=8, 469=7, 4.5/3437=6...(25) H GLN 59 + HA PRO 398 OK 18 98 - 19 - 4.1/2137=5, 5.0/1096=2, 466/3.5=1 H GLN 59 + HA PRO 98 OK 17 98 - 18 - 4.1/2137=5, 5.0/1096=2, 466/3.6=1 H LEU 89 + HA PRO 398 OK 14 98 - 14 - 453/3.5=2, 469=1 H LEU 89 + HA PRO 98 OK 13 98 - 13 - 453/3.6=2, 469=1 H ALA 116 + HA PRO 398 OK 11 99 - 12 - 1563/3.8=1 H ALA 116 + HA PRO 98 OK 11 99 - 11 - 1563/3.8=1 H LEU 68 - HA PRO 398 lone 8 93 - 8 - H LEU 68 - HA PRO 98 lone 7 93 - 8 - H GLY 127 - HA PRO 398 lone 4 98 - 4 - H GLY 127 - HA PRO 98 lone 4 98 - 4 - Peak 3439 from c13no.peaks (9.57, 4.16, 66.36 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.93: H GLU 99 + HA PRO 98 OK 78 78 - 100 - 3.6=100 H GLU 99 + HA PRO 398 OK 67 78 - 86 - 3440/2.3=16, 3441/2.3=15, 3444/3.6=13, 1190/4.5=12...(30) Peak 3440 from c13no.peaks (9.56, 2.40, 32.61 ppm; 4.89 A): 2 out of 2 assignments used, quality = 0.99: H GLU 99 + HB2 PRO 98 OK 95 95 - 100 - 3.9=100 H GLU 99 + HB2 PRO 398 OK 75 95 - 79 - 3441/1.8=16, 3439/2.3=16, 3444/3.0=14, 1190/5.0=13...(19) Peak 3441 from c13no.peaks (9.56, 1.99, 32.61 ppm; 4.59 A): 2 out of 4 assignments used, quality = 0.98: H GLU 99 + HB3 PRO 98 OK 95 95 - 100 - 3.9=100 H GLU 99 + HB3 PRO 398 OK 72 95 - 76 - 3440/1.8=16, 3439/2.3=14, 3444/3.0=12, 1190/5.0=12...(19) H GLU 99 - HB VAL 404 OK 11 65 - 17 - 3.6/404=2, ~3578=2, 1193/1.9=2, 3.9/408=2...(8) H GLU 99 - HB VAL 104 OK 11 65 - 17 - 3.6/1083=2, ~3578=2, 1193/1.9=2, 3.9/408=2...(7) Peak 3442 from c13no.peaks (7.37, 1.99, 32.61 ppm; 4.88 A): 4 out of 28 assignments used, quality = 0.95: H ILE 100 + HB3 PRO 98 OK 68 99 - 69 - 6.7=38, 224/3.9=13, 3435/2.3=8, 3453/5.5=8...(15) H ILE 100 + HB3 PRO 398 OK 58 99 - 59 - 224/4.1=11, 4.6/3441=10, 3435/2.3=8, 3453/5.5=5...(21) H ARG 103 + HB VAL 104 OK 44 65 - 67 - 7.6=26, 3583/1.9=9, 486/4.0=9, ~3578=7...(17) H ARG 103 + HB3 PRO 398 OK 34 95 - 37 - 3435/2.3=6, 224/4.1=5, 2031/5.1=3, 3453/5.5=3...(19) H ARG 103 - HB VAL 404 OK 32 65 - 50 - 3583/1.9=8, 486/3.9=6, 495/4.4=6, 3572/3.0=5...(21) H ARG 103 - HB3 PRO 98 OK 32 95 - 34 - 3435/2.3=6, 224/3.9=5, 2031/5.4=2, 3453/5.5=2...(18) H ILE 100 - HB VAL 104 OK 29 71 - 41 - 3583/1.9=6, 486/4.0=5, 3572/3.0=5, 495/4.4=4...(17) H ILE 100 - HB VAL 404 OK 29 71 - 41 - 3583/1.9=6, 486/3.9=5, 3572/3.0=5, 495/4.4=4...(16) QE PHE 47 - HB VAL 104 OK 12 74 - 16 - 91/4.4=3, 3583/1.9=3, 98/4.0=2, 3572/3.0=2 QE PHE 47 - HB VAL 404 OK 12 74 - 16 - 91/4.4=3, 3583/1.9=3, 98/3.9=2, 3572/3.0=2 HZ2 TRP 72 - HB3 PRO 398 OK 11 100 - 11 - 3435/2.3=1, 189/7.2=1, 223/4.1=1, 3416/6.4=1 HZ2 TRP 72 - HB3 PRO 98 OK 11 100 - 11 - 3435/2.3=1, 223/3.9=1, 189/7.2=1, 3416/6.4=1 H GLU 67 - HB3 PRO 398 poor 9 87 - 11 - 3435/2.3=1 QE PHE 47 - HB3 PRO 398 lone 9 100 - 9 - 3435/2.3=1 H GLU 67 - HB3 PRO 98 poor 9 87 - 10 - 3435/2.3=1 QE PHE 47 - HB3 PRO 98 lone 8 100 - 8 - 3435/2.3=1 H TRP 72 - HB3 PRO 398 lone 6 73 - 9 - 224/4.1=1 H TRP 72 - HB3 PRO 98 lone 6 73 - 8 - 224/3.9=1 HZ2 TRP 72 - HB VAL 104 lone 6 73 - 8 - 3583/1.9=1 HZ2 TRP 72 - HB VAL 404 lone 6 73 - 8 - 3583/1.9=1 H GLU 67 - HB VAL 404 lone 5 58 - 8 - 495/4.4=1, 3583/1.9=1 H GLU 67 - HB VAL 104 lone 5 58 - 8 - 495/4.4=1 H TRP 72 - HB VAL 104 lone 4 47 - 9 - 3583/1.9=1, 486/4.0=1 H TRP 72 - HB VAL 404 lone 4 47 - 9 - 3583/1.9=1, 486/3.9=1 HH2 TRP 72 - HB3 PRO 98 lone 2 63 - 3 - HH2 TRP 72 - HB3 PRO 398 lone 2 63 - 3 - HH2 TRP 72 - HB VAL 404 lone 1 39 - 3 - HH2 TRP 72 - HB VAL 104 lone 1 39 - 3 - Peak 3443 from c13no.peaks (6.91, 2.40, 32.61 ppm; 4.96 A): 7 out of 12 assignments used, quality = 0.68: QD PHE 92 + HB2 PRO 398 OK 21 99 - 21 - 3431/7.2=2, 2.2/156=2, 142/6.4=2, 3.8/168=2...(9) QD PHE 92 + HB2 PRO 98 OK 20 99 - 20 - 3431/7.2=2, 2.2/156=2, 142/6.5=2, 3.8/168=2...(10) H LEU 96 + HB2 PRO 398 OK 19 73 - 26 - 7.8/409=5, 3431/7.2=3, 1673/8.2=2, 1184/6.4=2...(12) HE22 GLN 59 + HB2 PRO 398 OK 12 100 - 12 - ~3436=2 HE22 GLN 59 + HB2 PRO 98 OK 12 100 - 12 - ~3436=2 HE22 GLN 107 + HB2 PRO 398 OK 11 97 - 11 - 1241/6.4=2, ~507=2, 1243/1.8=1, ~1238=1 HE22 GLN 107 + HB2 PRO 98 OK 10 97 - 11 - 1241/6.5=2, ~507=2, 1243/1.8=1, ~1238=1 HZ PHE 92 - HB2 PRO 398 poor 10 85 - 12 - 2.2/156=2, 168=2, 169/7.2=1 HZ PHE 92 - HB2 PRO 98 poor 10 85 - 12 - 2.2/156=2, 168=2, 169/7.2=1 H LEU 96 - HB2 PRO 98 poor 9 73 - 12 - 3431/7.2=2, 1673/8.3=2, 1184/6.4=2, 468/8.9=1 H PHE 50 - HB2 PRO 398 lone 6 90 - 6 - 770/3.0=2 H PHE 50 - HB2 PRO 98 lone 5 90 - 6 - 770/3.0=2 Peak 3444 from c13no.peaks (9.56, 3.90, 50.93 ppm; 5.36 A): 2 out of 2 assignments used, quality = 0.98: H GLU 99 + HD2 PRO 98 OK 89 95 - 95 - 5.6=88, 1190/2.5=19, 3445/1.8=17, 1191/7.1=5...(14) H GLU 99 + HD2 PRO 398 OK 81 95 - 86 - 1190/2.5=23, 3440/3.0=17, 3.9/409=16, 3.6/405=16...(18) Peak 3445 from c13no.peaks (9.56, 3.83, 50.93 ppm; 5.50 A): 2 out of 6 assignments used, quality = 0.99: H GLU 99 + HD3 PRO 98 OK 93 95 - 98 - 5.6=95, 3444/1.8=22, 1190/2.5=19, 1191/7.1=5...(15) H GLU 99 + HD3 PRO 398 OK 81 95 - 86 - 1190/2.5=24, 3444/1.8=20, 3440/3.0=18, 3441/3.0=16...(26) H GLU 99 - HD2 PRO 340 OK 12 90 - 14 - 2936/8.1=6, 6.5/3447=2, 465=2 H GLU 99 - HD2 PRO 40 OK 12 90 - 13 - 2936/8.1=6, 6.5/3447=2, 465=1 H GLU 99 - HD2 PRO 426 lone 8 86 - 9 - 6.5/3447=1 H GLU 99 - HD2 PRO 126 lone 8 86 - 9 - 6.5/3447=1 Peak 3446 from c13no.peaks (4.76, 3.90, 50.93 ppm; 3.32 A): 2 out of 2 assignments used, quality = 1.00: HA PRO 97 + HD2 PRO 98 OK 100 100 - 100 - 2.5=100 HA PRO 97 + HD2 PRO 398 OK 70 100 - 70 - 3447/1.8=11, 3370/3.8=9, 3400/3.8=9, ~3370=7...(25) Peak 3447 from c13no.peaks (4.76, 3.83, 50.93 ppm; 3.28 A): 2 out of 6 assignments used, quality = 1.00: HA PRO 97 + HD3 PRO 98 OK 100 100 - 100 - 2.5=100 HA PRO 97 + HD3 PRO 398 OK 68 100 - 68 - 3446/1.8=14, 3370/3.8=9, 3400/3.8=8, ~3370=6...(25) HA PRO 97 - HD2 PRO 340 OK 17 97 - 17 - 114/4.8=4, 1499/3.7=2, 1500/3.7=2, ~1548=1 HA PRO 97 - HD2 PRO 40 OK 16 97 - 16 - 114/4.8=4, 1499/3.7=2, 1500/3.7=2 HA PRO 97 - HD2 PRO 426 poor 10 94 - 10 - 1331/4.8=4, 1330/7.9=1 HA PRO 97 - HD2 PRO 126 lone 9 94 - 10 - 1331/4.8=4, 1330/7.9=1 Peak 3448 from c13no.peaks (1.44, 4.16, 66.36 ppm; 4.83 A): 2 out of 10 assignments used, quality = 0.80: QB ALA 102 + HA PRO 398 OK 57 100 - 57 - 2.9/3437=13, 4.8/3433=10, 5.8/3438=6, 3.7/3435=5...(22) QB ALA 102 + HA PRO 98 OK 54 100 - 54 - 2.9/3437=12, 4.8/3433=10, 5.8/3438=5, 3.7/3435=5...(20) QB ALA 55 - HA PRO 398 lone 9 98 - 9 - 2113/3.6=1, 1709/2.3=1, 5.8/3436=1 QB ALA 55 - HA PRO 98 lone 9 98 - 9 - 2113/3.6=1, 1709/2.3=1, 5.8/3436=1 HB3 LEU 118 - HA PRO 398 lone 4 73 - 6 - 3.1/3449=1 HB3 LEU 118 - HA PRO 98 lone 4 73 - 5 - 3.1/3449=1 QB ALA 42 - HA PRO 398 lone 4 100 - 4 - QB ALA 42 - HA PRO 98 lone 4 100 - 4 - ?HB3 LEU 73 - HA PRO 398 lone 1 71 - 1 - ?HB3 LEU 73 - HA PRO 98 lone 1 71 - 1 - Peak 3449 from c13no.peaks (0.92, 4.16, 66.36 ppm; 4.70 A): 6 out of 16 assignments used, quality = 0.93: QG2 ILE 100 + HA PRO 98 OK 49 76 - 65 - 7.9=21, 4.3/3438=7, 5.9/3433=7, 4.0/3435=6...(26) QG2 ILE 100 + HA PRO 398 OK 48 76 - 63 - 4.3/3438=8, 5.9/3433=7, 6.6/3439=7, 6.5/3448=6...(32) HB3 LEU 96 + HA PRO 398 OK 46 100 - 46 - 6.0/3434=8, 908/8.3=4, 7.9/405=4, 905/8.3=4...(18) HB3 LEU 96 + HA PRO 98 OK 42 100 - 42 - 7.7=23, 4.8/1081=3, 3316/5.0=2, 3385/5.6=2...(11) QD1 LEU 93 + HA PRO 398 OK 11 96 - 12 - 3296/8.4=1, 3273/2.3=1 QD1 LEU 93 + HA PRO 98 OK 11 96 - 11 - 3296/8.4=1, 3273/2.3=1 QD2 LEU 118 - HA PRO 398 lone 9 99 - 9 - 3933/5.6=1 QD2 LEU 118 - HA PRO 98 lone 9 99 - 9 - 3933/5.6=1 QG1 VAL 88 - HA PRO 398 lone 7 90 - 8 - 4.3/3438=2 QG1 VAL 88 - HA PRO 98 lone 7 90 - 8 - 4.3/3438=2 QD1 LEU 118 - HA PRO 398 lone 7 98 - 7 - 3935/5.6=1 QD1 LEU 118 - HA PRO 98 lone 7 98 - 7 - 3935/5.6=1 QG1 VAL 77 - HA PRO 398 lone 6 83 - 7 - QG1 VAL 77 - HA PRO 98 lone 5 83 - 6 - ?HB3 LEU 73 - HA PRO 398 lone 3 100 - 3 - ?HB3 LEU 73 - HA PRO 98 lone 3 100 - 3 - Peak 3450 from c13no.peaks (7.37, 2.34, 36.69 ppm; 4.20 A): 2 out of 28 assignments used, quality = 0.96: H ILE 100 + QG GLU 99 OK 90 95 - 95 - 4.3=90, 3453/2.1=12, 3.6/1411=11, 224/4.1=9...(16) H ILE 100 + QG GLU 399 OK 59 95 - 62 - 3.6/416=8, 4.6/3451=8, 3453/2.1=8, 4.0/419=7...(25) H ARG 103 - QG GLU 399 OK 30 87 - 35 - 3453/2.1=4, 224/4.4=3, 5.8/3587=3, 2031/3.4=3...(14) H ARG 103 - QG GLU 99 OK 28 87 - 33 - 3453/2.1=4, 224/4.1=3, 5.8/3587=3, 2031/3.4=3...(13) H GLU 67 - HG3 GLU 360 OK 12 81 - 15 - 1668/6.5=2, 951/3.0=2, 3.0/1324=1, 215/4.0=1 H GLU 67 - HG3 GLU 60 OK 12 81 - 15 - 1668/6.4=2, 951/3.0=2, 3.0/1324=1, 215/4.2=1...(6) HZ2 TRP 72 - QG GLU 399 OK 10 97 - 10 - 3453/2.1=1 HZ2 TRP 72 - QG GLU 99 lone 10 97 - 10 - 3453/2.1=1 QE PHE 47 - QG GLU 399 lone 10 99 - 10 - 3453/2.1=1 QE PHE 47 - QG GLU 99 lone 9 99 - 9 - 3453/2.1=1 H GLU 67 - QG GLU 399 lone 8 95 - 9 - H GLU 67 - QG GLU 99 lone 8 95 - 9 - QE PHE 47 - HG3 GLU 360 lone 6 89 - 6 - 1668/6.5=2, 91/4.8=1 QE PHE 47 - HG3 GLU 60 lone 6 89 - 6 - 1668/6.4=1, 91/4.8=1 H TRP 72 - QG GLU 399 lone 5 60 - 8 - H TRP 72 - QG GLU 99 lone 5 60 - 8 - H ILE 100 - HG3 GLU 360 lone 4 81 - 5 - H ILE 100 - HG3 GLU 60 lone 4 81 - 5 - H ARG 103 - HG3 GLU 360 lone 4 73 - 5 - H ARG 103 - HG3 GLU 60 lone 3 73 - 5 - HH2 TRP 72 - QG GLU 399 lone 3 76 - 3 - HZ2 TRP 72 - HG3 GLU 360 lone 3 85 - 3 - HH2 TRP 72 - QG GLU 99 lone 2 76 - 3 - HZ2 TRP 72 - HG3 GLU 60 lone 2 85 - 3 - HH2 TRP 72 - HG3 GLU 360 lone 1 63 - 2 - HH2 TRP 72 - HG3 GLU 60 lone 1 63 - 2 - H TRP 72 - HG3 GLU 360 lone 1 49 - 3 - H TRP 72 - HG3 GLU 60 lone 1 49 - 3 - Peak 3451 from c13no.peaks (9.55, 2.34, 36.69 ppm; 4.51 A): 2 out of 4 assignments used, quality = 1.00: H GLU 99 + QG GLU 99 OK 99 99 - 100 - 4.1=100 H GLU 99 + QG GLU 399 OK 74 99 - 74 - 3452/2.1=17, 2030/3.4=13, 3.0/416=11, 3.4/419=9...(24) H GLU 99 - HG3 GLU 360 lone 3 89 - 4 - H GLU 99 - HG3 GLU 60 lone 3 89 - 4 - Peak 3452 from c13no.peaks (9.54, 2.04, 28.97 ppm; 3.87 A): 2 out of 4 assignments used, quality = 1.00: H GLU 99 + QB GLU 99 OK 100 100 - 100 - 3.4=100 H GLU 99 + QB GLU 399 OK 70 100 - 71 - 2030/2.5=12, 3451/2.1=11, 1191=8, 224/4.0=7...(26) H GLU 99 - HB2 GLU 413 lone 1 58 - 2 - H GLU 99 - HB2 GLU 113 lone 1 58 - 2 - Peak 3453 from c13no.peaks (7.36, 2.04, 28.97 ppm; 3.83 A): 2 out of 24 assignments used, quality = 0.97: H ILE 100 + QB GLU 99 OK 92 100 - 92 - 4.0=86, 224/3.4=10, 3450/2.1=8, 239/2.5=5...(16) H ILE 100 + QB GLU 399 OK 57 100 - 57 - 224/3.3=9, 4.6/3452=8, 4.3/419=6, 2031/2.5=5...(25) H ARG 103 - QB GLU 399 OK 32 99 - 32 - 224/3.3=4, 2031/2.5=3, 3450/2.1=3, 3496/4.8=2...(13) H ARG 103 - QB GLU 99 OK 28 99 - 28 - 224/3.4=4, 2031/2.5=3, 3450/2.1=2, 3496/5.2=2...(12) HZ2 TRP 72 - QB GLU 399 lone 10 100 - 10 - HZ2 TRP 72 - QB GLU 99 lone 9 100 - 9 - QE PHE 47 - QB GLU 399 lone 9 100 - 9 - QE PHE 47 - QB GLU 99 lone 8 100 - 8 - H TRP 72 - QB GLU 399 lone 6 85 - 7 - H GLU 67 - QB GLU 399 lone 6 76 - 8 - H GLU 67 - QB GLU 99 lone 6 76 - 8 - H TRP 72 - QB GLU 99 lone 6 85 - 7 - QE PHE 47 - HB2 GLU 113 lone 3 58 - 5 - 311/7.3=1, 313/6.3=1 QE PHE 47 - HB2 GLU 413 lone 3 58 - 5 - 311/7.4=1, 313/6.3=1 H GLU 67 - HB2 GLU 413 lone 1 38 - 3 - H GLU 67 - HB2 GLU 113 lone 1 38 - 3 - HZ2 TRP 72 - HB2 GLU 413 lone 1 59 - 2 - H ILE 100 - HB2 GLU 113 lone 1 58 - 2 - H ILE 100 - HB2 GLU 413 lone 1 58 - 2 - HZ2 TRP 72 - HB2 GLU 113 lone 1 59 - 2 - H ARG 103 - HB2 GLU 113 lone 0 56 - 1 - H ARG 103 - HB2 GLU 413 lone 0 56 - 1 - H TRP 72 - HB2 GLU 413 lone 0 43 - 1 - H TRP 72 - HB2 GLU 113 lone 0 43 - 1 - Peak 3454 from c13no.peaks (2.05, 2.34, 36.69 ppm; 2.42 A): 1 out of 40 assignments used, quality = 1.00: QB GLU 99 + QG GLU 99 OK 100 100 - 100 - 2.1=100 QB GLU 99 - QG GLU 399 OK 29 100 - 29 - 419=8, 2.5/416=4, 3.4/3451=3, 3452/4.4=3...(11) HB2 GLN 101 - QG GLU 399 OK 11 98 - 11 - 8.1/419=2, 3532/4.2=1 HB3 PRO 97 - QG GLU 399 lone 9 95 - 9 - 3371/7.3=1, 3400/8.4=1, 6.2/3451=1 HB2 GLU 41 - QG GLU 399 lone 8 100 - 8 - 2936/4.4=3, 26=2 HG3 GLN 101 - QG GLU 399 lone 8 100 - 8 - 4089/8.4=1 HB2 GLU 41 - QG GLU 99 lone 8 100 - 8 - 2936/4.1=4, 26=2 HG3 GLN 101 - QG GLU 99 lone 7 100 - 7 - 4089/8.7=2 HB2 GLN 101 - QG GLU 99 lone 7 98 - 8 - 8.3/1411=1, 3532/4.3=1 HB3 PRO 97 - QG GLU 99 lone 5 95 - 5 - HB3 PRO 58 - HG3 GLU 60 lone 2 53 - 3 - HB3 PRO 58 - HG3 GLU 360 lone 1 53 - 2 - HB2 GLU 125 - QG GLU 399 lone 1 97 - 1 - HB2 GLU 125 - QG GLU 99 lone 1 97 - 1 - QB GLU 99 - HG3 GLU 360 lone 1 90 - 1 - QB GLU 99 - HG3 GLU 60 lone 1 90 - 1 - HB2 GLN 101 - HG3 GLU 360 lone 1 86 - 1 - HB2 GLN 101 - HG3 GLU 60 lone 1 86 - 1 - HG3 GLN 101 - HG3 GLU 360 lone 1 89 - 1 - HG3 GLN 101 - HG3 GLU 60 lone 1 89 - 1 - HG LEU 68 - HG3 GLU 360 lone 1 87 - 1 - QG PRO 126 - QG GLU 99 lone 1 83 - 1 - HG LEU 68 - HG3 GLU 60 lone 1 87 - 1 - QG PRO 38 - QG GLU 399 lone 1 100 - 1 - QG PRO 38 - QG GLU 99 lone 1 100 - 1 - HG LEU 68 - QG GLU 399 lone 1 99 - 1 - HG LEU 68 - QG GLU 99 lone 1 99 - 1 - HB3 PRO 58 - QG GLU 399 lone 1 65 - 1 - HB3 PRO 58 - QG GLU 99 lone 1 65 - 1 - QG PRO 126 - QG GLU 399 lone 1 83 - 1 - QG PRO 38 - HG3 GLU 360 lone 0 90 - 0 - QG PRO 38 - HG3 GLU 60 lone 0 90 - 0 - HB3 PRO 97 - HG3 GLU 360 lone 0 81 - 0 - HB3 PRO 97 - HG3 GLU 60 lone 0 81 - 0 - HB2 GLU 41 - HG3 GLU 360 lone 0 90 - 0 - HB2 GLU 41 - HG3 GLU 60 lone 0 90 - 0 - HB2 GLU 125 - HG3 GLU 60 lone 0 84 - 0 - HB2 GLU 125 - HG3 GLU 360 lone 0 84 - 0 - QG PRO 126 - HG3 GLU 60 lone 0 69 - 0 - QG PRO 126 - HG3 GLU 360 lone 0 69 - 0 - Peak 3455 from c13no.peaks (1.97, 4.01, 63.38 ppm; 3.98 A): 6 out of 26 assignments used, quality = 0.95: HB3 GLN 101 + HA ILE 100 OK 54 90 - 59 - 6.6=22, 4.1/474=7, 4.6/3497=5, ~3460=5...(21) HB3 GLN 101 + HA ILE 400 OK 53 90 - 59 - 3516/5.4=6, 3531/3.6=5, ~3460=5, 4.6/3497=5...(30) HB VAL 104 + HA ILE 400 OK 32 100 - 33 - 4.0/737=6, 3598/5.4=4, 1.9/425=3, ~3583=2...(13) HB VAL 104 + HA ILE 100 OK 32 100 - 32 - 4.0/737=6, 3598/5.3=4, 1.9/425=3, ~3583=2...(13) HB2 ARG 103 + HA ILE 400 OK 29 60 - 48 - 3.0/3549=6, 4.3/737=6, 3.3/3551=6, 3.0/3548=4...(22) HB2 ARG 103 + HA ILE 100 OK 28 60 - 47 - 4.3/737=6, 3.0/3549=6, 3.3/3551=6, 3.0/3548=4...(22) HB3 PRO 98 - HA ILE 100 OK 25 78 - 32 - 8.2=12, ~3435=3, 8.3/1617=3, 3442/3.0=3...(10) HB3 PRO 98 - HA ILE 400 OK 22 78 - 28 - 3441/5.8=4, ~3435=3, 1135/3.6=3, ~3449=2...(12) QB ARG 123 - HA ILE 400 OK 17 99 - 17 - 4039/4.1=2, 2.5/3549=2, 4039/3.2=2, 2.5/3548=1 QB ARG 123 - HA ILE 100 OK 17 99 - 17 - 4039/4.2=2, 2.5/3549=2, 4039/3.2=2, 2.5/3548=1 QG PRO 75 - HA ILE 400 OK 12 83 - 14 - 8.7/3462=2, 2.2/2689=1, ~426=1, 5.7/423=1 QG PRO 75 - HA ILE 100 OK 11 83 - 14 - 8.7/3462=1, 2.2/2689=1, ~426=1, 2699=1 QB ARG 70 - HA ILE 400 OK 10 96 - 11 - 2.5/2594=1, 3.3/2592=1 QB ARG 70 - HA ILE 100 poor 10 96 - 10 - HB3 PRO 126 - HA ILE 400 lone 6 92 - 6 - HB3 PRO 126 - HA ILE 100 lone 6 92 - 6 - QB GLU 76 - HA ILE 400 lone 5 73 - 7 - QB GLU 76 - HA ILE 100 lone 5 73 - 7 - HB2 PRO 109 - HA ILE 100 lone 4 73 - 6 - HB2 PRO 109 - HA ILE 400 lone 4 73 - 6 - HB2 LEU 65 - HA ILE 400 lone 4 83 - 5 - HB2 LEU 65 - HA ILE 100 lone 4 83 - 5 - HB2 GLU 53 - HA ILE 400 lone 2 99 - 2 - ~2079=1 HB2 GLU 53 - HA ILE 100 lone 2 99 - 2 - HB3 GLU 81 - HA ILE 400 lone 1 65 - 2 - HB3 GLU 81 - HA ILE 100 lone 1 65 - 2 - Peak 3456 from c13no.peaks (2.04, 1.81, 38.78 ppm; 3.89 A): 8 out of 24 assignments used, quality = 1.00: HB3 PRO 97 + HB ILE 400 OK 64 99 - 64 - 1.8/3458=8, ~2727=6, 3.0/3378=6, ~3395=6...(28) HB3 PRO 97 + HB ILE 100 OK 64 99 - 64 - 1.8/3458=8, ~2727=6, ~3395=6, 3.0/3378=6...(29) HG3 GLN 101 + HB ILE 400 OK 58 96 - 61 - 3.9/3460=7, 4089/6.2=5, 4105/4.3=5, 4090/3.0=4...(35) QB GLU 99 + HB ILE 100 OK 57 100 - 58 - 6.3=24, 3453/4.0=8, 1612/2.1=4, 2.1/3457=4...(18) HG3 GLN 101 + HB ILE 100 OK 55 96 - 58 - 7.6=14, 3.9/3460=8, 4.9/3494=5, 4090/2.9=4...(26) QB GLU 99 + HB ILE 400 OK 54 100 - 54 - 4.0/3495=5, 5.2/426=5, 3453/3.9=5, 6.6/430=4...(26) HB2 GLN 101 + HB ILE 100 OK 52 90 - 57 - 7.1=17, 3.0/3460=9, 4.1/3494=7, 3532/4.0=4...(22) HB2 GLN 101 + HB ILE 400 OK 51 90 - 57 - 3.0/3460=8, 4.1/3494=6, 3535/4.3=4, 435/6.2=4...(29) HB2 GLU 41 - HB ILE 400 OK 18 97 - 18 - 2936/7.4=4, 25=2, 3.0/3457=1, 3.0/1571=1 HB2 GLU 41 - HB ILE 100 OK 18 97 - 18 - 2936/7.4=4, 25=2, 3.0/3457=1, 3.0/1571=1 HB2 GLU 125 - HB ILE 400 OK 10 87 - 11 - 2.5/3457=1 HB2 GLU 125 - HB ILE 100 poor 10 87 - 11 - 2.5/3457=1 QG PRO 126 - HB ILE 400 poor 7 65 - 11 - 2.2/3457=1 QG PRO 126 - HB ILE 100 poor 7 65 - 11 - 2.2/3457=1 HB2 GLU 113 - HB ILE 400 lone 5 73 - 7 - HB2 GLU 113 - HB ILE 100 lone 5 73 - 7 - HG LEU 68 - HB ILE 400 lone 4 100 - 4 - HG LEU 68 - HB ILE 100 lone 3 100 - 3 - QG PRO 38 - HB ILE 400 lone 2 100 - 2 - QG PRO 38 - HB ILE 100 lone 2 100 - 2 - QB GLU 54 - HB ILE 400 lone 2 76 - 3 - QB GLU 54 - HB ILE 100 lone 2 76 - 2 - HB2 GLU 81 - HB ILE 400 lone 1 65 - 2 - HB2 GLU 81 - HB ILE 100 lone 1 65 - 2 - Peak 3457 from c13no.peaks (2.31, 1.81, 38.78 ppm; 4.66 A): 5 out of 14 assignments used, quality = 0.92: QG GLU 99 + HB ILE 100 OK 50 73 - 69 - 6.9=31, 4.3/3495=9, 1613/2.1=7, 3477/2.9=7...(18) QG GLU 99 + HB ILE 400 OK 46 73 - 63 - 4.3/3495=7, 3477/3.0=6, 1613/2.1=6, 6.1/426=6...(25) HB VAL 88 + HB ILE 400 OK 38 98 - 39 - ~1610=12, 1613/2.1=5, 3477/3.0=4, 3475/3.0=4...(12) HB VAL 88 + HB ILE 100 OK 37 98 - 38 - ~1610=12, 1613/2.1=5, 3477/2.9=4, 3475/2.9=4...(12) HB2 LEU 87 + HB ILE 400 OK 21 95 - 22 - 1613/2.1=3, ~2724=2, 3477/3.0=2, 3475/3.0=2...(6) HB2 LEU 87 - HB ILE 100 OK 20 95 - 21 - 1613/2.1=3, ~2724=2, 3477/2.9=2, 3475/2.9=2...(6) HG2 GLU 41 - HB ILE 400 OK 19 100 - 19 - 3477/3.0=2, 3475/3.0=2, 3.0/25=2, 1613/2.1=2...(6) HG2 GLU 41 - HB ILE 100 OK 18 100 - 18 - 3477/2.9=2, 3475/2.9=2, 3.0/25=2, 1613/2.1=2...(6) HB2 PRO 126 - HB ILE 400 OK 16 100 - 15 - 3477/3.0=2, 1613/2.1=2, 3475/3.0=1 HB2 PRO 126 - HB ILE 100 OK 15 100 - 15 - 3477/2.9=2, 1613/2.1=2, 3475/2.9=1 QG GLU 125 - HB ILE 400 OK 14 97 - 14 - 3477/3.0=1, 3475/3.0=1 QG GLU 125 - HB ILE 100 OK 13 97 - 13 - 3477/2.9=1, 3475/2.9=1 QB GLN 107 - HB ILE 400 lone 9 92 - 10 - 1613/2.1=1, ~3484=1 QB GLN 107 - HB ILE 100 lone 9 92 - 10 - 1613/2.1=1, ~3484=1 Peak 3458 from c13no.peaks (2.59, 1.81, 38.78 ppm; 5.37 A): 2 out of 10 assignments used, quality = 0.99: HB2 PRO 97 + HB ILE 400 OK 88 99 - 89 - 2727/3.2=17, 3395/3.0=16, 3.0/3378=10, 3393=10...(37) HB2 PRO 97 + HB ILE 100 OK 88 99 - 88 - 2727/3.2=17, 3395/2.9=16, 3.0/3378=10, 3393=10...(35) HB2 CYS 69 - HB ILE 400 lone 6 95 - 6 - 246/3.9=1, 2727/3.2=1 HB3 PHE 50 - HB ILE 400 lone 6 68 - 8 - 4.0/776=2 HB2 CYS 69 - HB ILE 100 lone 6 95 - 6 - HB3 PHE 50 - HB ILE 100 lone 6 68 - 8 - 4.0/776=1 HG2 MET 83 - HB ILE 400 lone 4 99 - 4 - HG2 MET 83 - HB ILE 100 lone 4 99 - 4 - HD3 ARG 44 - HB ILE 400 lone 3 83 - 3 - HD3 ARG 44 - HB ILE 100 lone 3 83 - 3 - Peak 3459 from c13no.peaks (3.23, 1.81, 38.78 ppm; 4.34 A): 3 out of 14 assignments used, quality = 0.98: HD3 PRO 97 + HB ILE 400 OK 79 100 - 79 - 3378=12, 3.0/3458=9, 5.3/3464=9, 2728/3.2=9...(28) HD3 PRO 97 + HB ILE 100 OK 79 100 - 79 - 3378=12, 3.0/3458=9, 5.3/3464=9, 2728/3.2=9...(28) QD ARG 103 + HB ILE 400 OK 45 96 - 47 - 3551/3.0=6, 1614/2.1=5, 2728/3.2=4, ~3549=4...(21) QD ARG 103 - HB ILE 100 OK 44 96 - 46 - 3551/3.0=6, 1614/2.1=5, 2728/3.2=4, ~3549=4...(18) HA LEU 73 - HB ILE 400 OK 34 100 - 34 - ~3462=5, 3.0/3463=4, 1614/2.1=3, 2728/3.2=3...(12) HA LEU 73 - HB ILE 100 OK 33 100 - 32 - 3.0/3463=4, ~3462=4, 1614/2.1=3, 2728/3.2=3...(11) QD ARG 124 - HB ILE 400 lone 9 97 - 10 - HD2 ARG 70 - HB ILE 400 lone 9 100 - 9 - 2601/3.9=1, 2592/3.0=1 QD ARG 124 - HB ILE 100 lone 9 97 - 9 - HD2 ARG 70 - HB ILE 100 lone 9 100 - 9 - 2592/3.0=1, 2601/4.0=1 HB2 PHE 50 - HB ILE 400 lone 4 65 - 6 - 4.0/776=1 HB2 PHE 50 - HB ILE 100 lone 4 65 - 6 - QD ARG 46 - HB ILE 400 lone 3 78 - 3 - QD ARG 46 - HB ILE 100 lone 3 78 - 3 - Peak 3460 from c13no.peaks (3.56, 1.81, 38.78 ppm; 5.40 A): 2 out of 2 assignments used, quality = 0.99: HA GLN 101 + HB ILE 100 OK 93 100 - 94 - 6.1=68, 2.9/3494=14, 4089/7.6=9, ~1677=8...(31) HA GLN 101 + HB ILE 400 OK 89 100 - 89 - 471/4.3=14, 2.9/3494=11, 5.3/426=10, 244/3.9=8...(41) Peak 3461 from c13no.peaks (3.25, 4.01, 63.38 ppm; 4.58 A): 4 out of 16 assignments used, quality = 0.95: QD ARG 103 + HA ILE 400 OK 55 97 - 57 - 3551=8, 2.5/3549=8, 5.5/737=6, 2.5/3548=5...(24) QD ARG 103 + HA ILE 100 OK 55 97 - 57 - 3551=8, 2.5/3549=8, 5.5/737=6, 2.5/3548=5...(24) HD3 PRO 97 + HA ILE 400 OK 52 87 - 60 - 3378/3.0=7, 1614/3.2=7, 2728/4.1=6, ~3458=6...(23) HD3 PRO 97 + HA ILE 100 OK 52 87 - 60 - 3378/3.0=7, 1614/3.2=7, 2728/4.2=6, ~3458=6...(23) HA LEU 73 - HA ILE 400 OK 28 85 - 33 - 3.0/3462=9, 1614/3.2=3, ~3463=2, ~1609=2...(13) HA LEU 73 - HA ILE 100 OK 27 85 - 31 - 3.0/3462=8, 1614/3.2=2, ~3463=2, ~1609=2...(13) HD2 ARG 108 - HA ILE 100 OK 15 89 - 17 - 3657/3.0=3, 3638=2, 1.8/3637=2, ~3654=1...(7) HD2 ARG 108 - HA ILE 400 OK 14 89 - 16 - 3657/3.0=2, 3638=2, 1.8/3637=2, ~3654=1...(6) HD2 ARG 70 - HA ILE 400 poor 8 68 - 12 - 2592=2, 3.0/2594=1, 2601/3.0=1, 1.8/2590=1 HB2 PHE 50 - HA ILE 400 lone 8 100 - 8 - 4.0/771=1 HD2 ARG 70 - HA ILE 100 poor 8 68 - 12 - 2592=1, 3.0/2594=1, 1.8/2590=1, 2601/3.0=1 HB2 PHE 50 - HA ILE 100 lone 8 100 - 8 - QD ARG 46 - HA ILE 400 lone 5 100 - 5 - QD ARG 46 - HA ILE 100 lone 5 100 - 5 - HB2 PHE 47 - HA ILE 400 lone 3 85 - 4 - 4.4/3496=1 HB2 PHE 47 - HA ILE 100 lone 3 85 - 4 - Peak 3462 from c13no.peaks (0.51, 4.01, 63.38 ppm; 5.37 A): 0 out of 4 assignments used, low quality = 0.30: ?HB3 LEU 73 - HA ILE 400 OK 17 72 - 24 - 1140/3.6=4, 3500/5.4=3, 3463/3.0=3, 3468/3.9=3...(9) ?HB3 LEU 73 - HA ILE 100 OK 15 72 - 21 - 1140/3.6=4, 3500/5.3=3, 3463/3.0=3, 3468/3.9=3...(7) QD1 LEU 62 - HA ILE 400 poor 8 65 - 12 - 2270/3.2=2, ~2262=2, ~2288=1, 3.1/1875=1 QD1 LEU 62 - HA ILE 100 poor 8 65 - 12 - 2270/3.2=2, ~2262=2, ~2288=1, 3.1/1875=1 Peak 3463 from c13no.peaks (0.54, 1.81, 38.78 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + HB ILE 100 OK 85 100 - 85 - 1609/2.1=19, 2.1/3464=18, ~3465=16, ~3472=11...(31) QD1 LEU 96 + HB ILE 400 OK 85 100 - 85 - 1609/2.1=19, 2.1/3464=18, ~3465=16, ~3472=11...(32) ?HB3 LEU 73 - HB ILE 400 OK 33 76 - 43 - 1609/2.1=6, 3468/3.0=6, 3470/3.0=5, 1140/4.3=5...(14) ?HB3 LEU 73 - HB ILE 100 OK 32 76 - 43 - 1609/2.1=6, 3468/2.9=6, 3470/2.9=5, 1140/4.4=5...(15) Peak 3464 from c13no.peaks (-0.08, 1.81, 38.78 ppm; 4.57 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HB ILE 100 OK 88 100 - 88 - 3465/2.1=24, 3472/3.2=20, 3469/2.9=14, 2.1/3463=14...(33) QD2 LEU 96 + HB ILE 400 OK 88 100 - 88 - 3465/2.1=24, 3472/3.2=20, 3469/3.0=14, 2.1/3463=14...(33) Peak 3465 from c13no.peaks (-0.08, 0.90, 19.22 ppm; 3.23 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + QG2 ILE 400 OK 68 100 - 68 - 2.1/1609=14, 3472/3.2=11, 3464/2.1=9, 1743=7...(22) QD2 LEU 96 + QG2 ILE 100 OK 68 100 - 68 - 2.1/1609=14, 3472/3.0=12, 3464/2.1=9, 1743=7...(22) Peak 3466 from c13no.peaks (1.16, 1.58, 28.28 ppm; 2.70 A): 2 out of 6 assignments used, quality = 1.00: HG13 ILE 100 + HG12 ILE 100 OK 99 99 - 100 - 1.8=100 HG13 ILE 100 + HG12 ILE 400 OK 62 99 - 63 - 3473=14, 2723/2.1=8, 2.1/2722=7, 430/3.0=5...(25) HG3 LYS 80 - HG12 ILE 400 lone 10 98 - 10 - 2890/5.1=2, 2723/2.1=1, 2891/4.7=1, 430/3.0=1 HG3 LYS 80 - HG12 ILE 100 lone 10 98 - 10 - 2890/4.5=2, 2723/2.1=1, 2891/5.2=1, 430/2.9=1 ?HB3 LEU 73 - HG12 ILE 400 lone 1 97 - 1 - ?HB3 LEU 73 - HG12 ILE 100 lone 1 97 - 1 - Peak 3467 from c13no.peaks (0.90, 1.58, 28.28 ppm; 2.83 A): 4 out of 18 assignments used, quality = 0.99: QG2 ILE 100 + HG12 ILE 100 OK 83 100 - 83 - 3.2=71, 1617/3.9=6, 2720/1.8=5, ~2734=4...(15) QD1 ILE 100 + HG12 ILE 100 OK 78 78 - 100 - 2.1=100 QG2 ILE 100 + HG12 ILE 400 OK 67 100 - 67 - 1611=8, 3.2/3466=7, 2.1/429=7, 3.0/2722=6...(32) QD1 ILE 100 + HG12 ILE 400 OK 49 78 - 63 - 2.1/3466=11, 2722=10, 2723/1.8=9, ~3466=5...(24) HB3 LEU 96 - HG12 ILE 100 OK 32 87 - 37 - 3.2/3469=4, 3.2/3468=4, ~3472=4, ~3471=3...(15) HB3 LEU 96 - HG12 ILE 400 OK 32 87 - 37 - 3.2/3469=4, 3.2/3468=4, ~3472=4, ~3471=3...(16) QG1 VAL 88 - HG12 ILE 400 OK 15 100 - 15 - ~1610=3, 2.1/3144=2, 2.1/3477=2, ~3475=1 QG1 VAL 88 - HG12 ILE 100 OK 15 100 - 15 - ~1610=3, 2.1/3144=2, 2.1/3477=2, ~3475=1 QD2 LEU 86 - HG12 ILE 400 lone 4 96 - 5 - QD2 LEU 86 - HG12 ILE 100 lone 4 96 - 5 - QD2 LEU 118 - HG12 ILE 400 lone 3 95 - 3 - QD2 LEU 118 - HG12 ILE 100 lone 3 95 - 3 - QG1 VAL 77 - HG12 ILE 400 lone 2 100 - 2 - QG1 VAL 77 - HG12 ILE 100 lone 2 100 - 2 - QG2 VAL 77 - HG12 ILE 400 lone 2 90 - 2 - QG2 VAL 77 - HG12 ILE 100 lone 2 90 - 2 - ?HB3 LEU 73 - HG12 ILE 400 lone 2 100 - 2 - ?HB3 LEU 73 - HG12 ILE 100 lone 2 100 - 2 - Peak 3468 from c13no.peaks (0.54, 1.58, 28.28 ppm; 4.62 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + HG12 ILE 400 OK 89 100 - 89 - 1609/3.2=17, 2.1/3469=17, ~3472=16, ~3465=13...(35) QD1 LEU 96 + HG12 ILE 100 OK 88 100 - 88 - 1609/3.2=17, 2.1/3469=17, ~3472=17, ~3465=13...(35) ?HB3 LEU 73 - HG12 ILE 400 OK 34 76 - 45 - 3470/1.8=6, 3463/3.0=6, 1609/3.2=6, 1140/4.7=5...(13) ?HB3 LEU 73 - HG12 ILE 100 OK 33 76 - 43 - 3463/2.9=6, 3470/1.8=6, 1609/3.2=6, 1140/5.2=5...(13) Peak 3469 from c13no.peaks (-0.08, 1.58, 28.28 ppm; 4.98 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG12 ILE 400 OK 93 100 - 93 - 3472/2.1=25, 3465/3.2=23, 3464/3.0=18, 3471/1.8=18...(40) QD2 LEU 96 + HG12 ILE 100 OK 93 100 - 93 - 3472/2.1=25, 3465/3.2=23, 3464/2.9=19, 3471/1.8=18...(40) Peak 3470 from c13no.peaks (0.54, 1.17, 28.28 ppm; 5.19 A): 2 out of 4 assignments used, quality = 0.99: QD1 LEU 96 + HG13 ILE 400 OK 91 100 - 91 - ~3472=20, 2.1/3471=19, 1609/3.2=18, 3468/1.8=17...(31) QD1 LEU 96 + HG13 ILE 100 OK 91 100 - 91 - ~3472=20, 2.1/3471=19, 1609/3.2=18, 3468/1.8=17...(29) ?HB3 LEU 73 - HG13 ILE 400 OK 36 76 - 47 - 3468/1.8=7, 3463/3.0=7, 1609/3.2=6, 1140/4.7=6...(15) ?HB3 LEU 73 - HG13 ILE 100 OK 34 76 - 45 - 3468/1.8=7, 3463/2.9=7, 1609/3.2=6, 1140/5.2=5...(16) Peak 3471 from c13no.peaks (-0.08, 1.17, 28.28 ppm; 5.34 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HG13 ILE 400 OK 93 100 - 93 - 3472/2.1=25, 3465/3.2=24, 3469/1.8=22, 3464/3.0=20...(32) QD2 LEU 96 + HG13 ILE 100 OK 92 100 - 93 - 3472/2.1=25, 3465/3.2=24, 3469/1.8=22, 3464/2.9=21...(30) Peak 3472 from c13no.peaks (-0.08, 0.88, 12.75 ppm; 3.41 A): 2 out of 2 assignments used, quality = 0.88: QD2 LEU 96 + QD1 ILE 100 OK 66 100 - 67 - 3465/3.0=14, 3464/3.2=8, 3469/2.1=8, 3471/2.1=6...(28) QD2 LEU 96 + QD1 ILE 400 OK 65 100 - 66 - 3465/3.2=13, 3464/3.2=8, 3469/2.1=8, 3471/2.1=7...(27) Peak 3473 from c13no.peaks (1.58, 1.17, 28.28 ppm; 2.71 A): 2 out of 12 assignments used, quality = 1.00: HG12 ILE 100 + HG13 ILE 100 OK 100 100 - 100 - 1.8=100 HG12 ILE 100 + HG13 ILE 400 OK 64 100 - 64 - 3466=17, 2.1/2723=9, 2722/2.1=7, ~3466=6...(25) HB3 LEU 122 - HG13 ILE 400 OK 12 96 - 13 - 2722/2.1=2, 429/3.0=1 HB3 LEU 122 - HG13 ILE 100 OK 12 96 - 12 - 2722/2.1=2, 429/2.9=1 QG ARG 74 - HG13 ILE 400 lone 10 100 - 10 - 2722/2.1=1, 429/3.0=1 QG ARG 74 - HG13 ILE 100 lone 9 100 - 9 - 2722/2.1=1, 429/2.9=1 QG ARG 66 - HG13 ILE 400 lone 8 97 - 8 - QG ARG 66 - HG13 ILE 100 lone 7 97 - 7 - QB ALA 43 - HG13 ILE 100 lone 0 63 - 1 - QB ALA 43 - HG13 ILE 400 lone 0 63 - 1 - ?HB3 LEU 73 - HG13 ILE 400 lone 0 51 - 0 - ?HB3 LEU 73 - HG13 ILE 100 lone 0 51 - 0 - Peak 3474 from c13no.peaks (2.06, 1.17, 28.28 ppm; 3.89 A): 8 out of 22 assignments used, quality = 1.00: HG3 GLN 101 + HG13 ILE 400 OK 59 100 - 59 - 4090/1.8=6, 2725/2.1=5, 4105/4.7=5, ~4096=5...(32) QB GLU 99 + HG13 ILE 100 OK 57 97 - 59 - 6.6=20, 5.2/424=7, 4.0/233=7, 2.1/3475=5...(17) HB2 GLN 101 + HG13 ILE 400 OK 57 100 - 57 - 2725/2.1=5, ~3460=5, 4074/4.7=5, 3476/1.8=4...(27) HB2 GLN 101 + HG13 ILE 100 OK 56 100 - 56 - 7.8=12, 2725/2.1=5, ~3460=5, 4074/5.2=5...(22) HG3 GLN 101 + HG13 ILE 100 OK 55 100 - 55 - 8.6=9, 4090/1.8=6, 2725/2.1=5, ~4096=4...(24) HB3 PRO 97 + HG13 ILE 400 OK 54 81 - 67 - 1.8/3395=11, ~2727=8, ~3375=6, ~2726=5...(30) HB3 PRO 97 + HG13 ILE 100 OK 54 81 - 67 - 1.8/3395=10, ~2727=8, ~3375=6, ~2726=5...(30) QB GLU 99 + HG13 ILE 400 OK 53 97 - 55 - 4.0/233=6, 5.2/424=6, 2.1/3475=5, ~2230=5...(24) HB2 GLU 41 - HG13 ILE 400 OK 17 100 - 17 - 2936/7.9=3, 25/3.0=2, 3.0/3475=1, 2725/2.1=1...(6) HB2 GLU 41 - HG13 ILE 100 OK 17 100 - 17 - 2936/7.7=3, 25/2.9=2, 3.0/3475=1, 2725/2.1=1...(6) HB2 GLU 125 - HG13 ILE 400 OK 11 100 - 10 - QG PRO 126 - HG13 ILE 400 OK 10 96 - 11 - 2.2/3475=1 HB2 GLU 125 - HG13 ILE 100 OK 10 100 - 10 - QG PRO 126 - HG13 ILE 100 OK 10 96 - 10 - 2.2/3475=1 HB3 PRO 58 - HG13 ILE 400 lone 5 85 - 5 - HB3 PRO 58 - HG13 ILE 100 lone 4 85 - 5 - HG LEU 68 - HG13 ILE 400 lone 3 90 - 4 - HG LEU 68 - HG13 ILE 100 lone 3 90 - 3 - QG PRO 38 - HG13 ILE 400 lone 2 97 - 2 - QG PRO 38 - HG13 ILE 100 lone 2 97 - 2 - HB3 PRO 38 - HG13 ILE 400 lone 1 73 - 1 - HB3 PRO 38 - HG13 ILE 100 lone 1 73 - 1 - Peak 3475 from c13no.peaks (2.32, 1.17, 28.28 ppm; 4.50 A): 4 out of 14 assignments used, quality = 0.91: QG GLU 99 + HG13 ILE 100 OK 56 89 - 63 - 7.4=23, 4.3/233=8, 3477/1.8=8, 6.1/2734=8...(18) QG GLU 99 + HG13 ILE 400 OK 53 89 - 60 - 3477/1.8=8, 4.3/233=8, 6.1/424=7, 1613/3.2=5...(24) HB VAL 88 + HG13 ILE 400 OK 33 100 - 33 - ~1610=8, 3477/1.8=5, 1613/3.2=4, 3457/3.0=3...(12) HB VAL 88 + HG13 ILE 100 OK 32 100 - 32 - ~1610=8, 3477/1.8=5, 1613/3.2=4, 3457/2.9=3...(11) HB2 LEU 87 - HG13 ILE 400 OK 17 99 - 18 - ~2724=3, 3477/1.8=3, 1613/3.2=2, 3457/3.0=2 HB2 LEU 87 - HG13 ILE 100 OK 17 99 - 17 - ~2724=3, 3477/1.8=3, 1613/3.2=2, 3457/2.9=2 HG2 GLU 41 - HG13 ILE 400 OK 16 100 - 16 - 3477/1.8=2, 3457/3.0=2, 1613/3.2=1, 3.0/3474=1...(6) HG2 GLU 41 - HG13 ILE 100 OK 16 100 - 16 - 3477/1.8=2, 3457/2.9=2, 1613/3.2=1, 3.0/3474=1 HB2 PRO 126 - HG13 ILE 400 OK 13 98 - 13 - 3477/1.8=2, 3457/3.0=1, 1613/3.2=1 HB2 PRO 126 - HG13 ILE 100 OK 13 98 - 13 - 3477/1.8=2, 3457/2.9=1, 1613/3.2=1 QG GLU 125 - HG13 ILE 400 poor 10 89 - 11 - 3477/1.8=1, 3457/3.0=1 QG GLU 125 - HG13 ILE 100 poor 9 89 - 10 - 3477/1.8=1, 3457/2.9=1 QB GLN 107 - HG13 ILE 400 lone 7 78 - 8 - ~3484=1, 3477/1.8=1 QB GLN 107 - HG13 ILE 100 lone 7 78 - 8 - ~3484=1, 3477/1.8=1, 1613/3.2=1 Peak 3476 from c13no.peaks (2.06, 1.58, 28.28 ppm; 3.63 A): 5 out of 24 assignments used, quality = 0.97: HG3 GLN 101 + HG12 ILE 400 OK 55 97 - 56 - 1.8/4096=6, 2725/2.1=5, 4090=5, 4105/4.7=4...(31) HB2 GLN 101 + HG12 ILE 400 OK 54 99 - 55 - 2725/2.1=5, 2.9/4096=5, ~3460=4, 4074/4.7=4...(28) HB2 GLN 101 + HG12 ILE 100 OK 52 99 - 53 - 7.8=10, 2725/2.1=5, 2.9/4096=5, 4074/5.2=4...(22) HG3 GLN 101 + HG12 ILE 100 OK 50 97 - 51 - 8.6=7, 1.8/4096=6, 2725/2.1=5, 4105/5.2=4...(23) QB GLU 99 + HG12 ILE 100 OK 45 89 - 51 - 6.6=17, 2.1/2230=7, 5.2/3482=6, 4.0/3492=5...(16) QB GLU 99 - HG12 ILE 400 OK 41 89 - 47 - 2.1/2230=6, 5.2/3482=5, 4.0/3492=5, 2725/2.1=4...(23) HB3 PRO 97 - HG12 ILE 400 OK 39 63 - 62 - 3.0/3375=8, ~2727=7, ~3395=7, 2.3/3386=7...(27) HB3 PRO 97 - HG12 ILE 100 OK 39 63 - 62 - 3.0/3375=8, ~2727=7, ~3395=7, 2.3/3386=7...(28) HB2 GLU 41 - HG12 ILE 400 OK 14 97 - 14 - 2936/7.9=2, 25/3.0=1, 1.8/2665=1, 3.0/3477=1...(6) HB2 GLU 41 - HG12 ILE 100 OK 14 97 - 14 - 2936/7.7=3, 25/2.9=1, 1.8/2665=1, 3.0/3477=1...(6) QG PRO 126 - HG12 ILE 400 lone 10 100 - 9 - 2.2/3477=1 HB2 GLU 125 - HG12 ILE 400 lone 10 100 - 9 - QG PRO 126 - HG12 ILE 100 lone 9 100 - 9 - 2.2/3477=1 HB2 GLU 125 - HG12 ILE 100 lone 9 100 - 9 - HB3 PRO 58 - HG12 ILE 400 lone 7 96 - 7 - HB3 PRO 58 - HG12 ILE 100 lone 7 96 - 7 - QB PRO 75 - HG12 ILE 400 lone 7 68 - 10 - 2.9/3482=1 QB PRO 75 - HG12 ILE 100 lone 6 68 - 9 - 2.9/3482=1 HG LEU 68 - HG12 ILE 400 lone 4 76 - 5 - 2.1/2504=1 HG LEU 68 - HG12 ILE 100 lone 3 76 - 4 - 2.1/2504=1 QG PRO 38 - HG12 ILE 400 lone 2 89 - 2 - QG PRO 38 - HG12 ILE 100 lone 1 89 - 1 - HB3 PRO 38 - HG12 ILE 400 lone 1 89 - 1 - HB3 PRO 38 - HG12 ILE 100 lone 1 89 - 1 - Peak 3477 from c13no.peaks (2.32, 1.58, 28.28 ppm; 4.09 A): 10 out of 14 assignments used, quality = 0.94: QG GLU 99 + HG12 ILE 100 OK 48 89 - 54 - 7.4=17, 3475/1.8=6, 6.1/3482=6, 4.3/3492=6...(17) QG GLU 99 + HG12 ILE 400 OK 47 89 - 53 - 3475/1.8=6, 4.3/3492=5, 6.1/3482=5, 1613/3.2=5...(25) HB VAL 88 + HG12 ILE 400 OK 29 100 - 29 - ~1610=7, 3475/1.8=4, 1613/3.2=3, 2.1/3144=3...(8) HB VAL 88 + HG12 ILE 100 OK 29 100 - 29 - ~1610=7, 3475/1.8=3, 1613/3.2=3, 2.1/3144=3...(8) HB2 LEU 87 + HG12 ILE 400 OK 16 99 - 16 - ~2724=3, 1613/3.2=2, 3475/1.8=2, 3457/3.0=2 HB2 LEU 87 + HG12 ILE 100 OK 15 99 - 15 - ~2724=3, 1613/3.2=2, 3475/1.8=2, 3457/2.9=2 HG2 GLU 41 + HG12 ILE 400 OK 13 100 - 13 - 3475/1.8=2, 3457/3.0=1, 1613/3.2=1, 3.0/2665=1 HG2 GLU 41 + HG12 ILE 100 OK 13 100 - 13 - 3475/1.8=2, 3457/2.9=1, 1613/3.2=1, 3.0/2665=1 HB2 PRO 126 + HG12 ILE 400 OK 12 98 - 12 - 3475/1.8=1, 3457/3.0=1, 1613/3.2=1 HB2 PRO 126 + HG12 ILE 100 OK 11 98 - 11 - 3475/1.8=1, 3457/2.9=1, 1613/3.2=1 QG GLU 125 - HG12 ILE 400 lone 8 89 - 9 - 3475/1.8=1, 3457/3.0=1 QG GLU 125 - HG12 ILE 100 lone 8 89 - 9 - 3475/1.8=1, 3457/2.9=1 QB GLN 107 - HG12 ILE 100 lone 7 78 - 8 - 4.0/1250=1, ~3484=1 QB GLN 107 - HG12 ILE 400 lone 7 78 - 8 - 4.0/1250=1, ~3484=1 Peak 3478 from c13no.peaks (3.23, 1.17, 28.28 ppm; 4.91 A): 2 out of 14 assignments used, quality = 0.98: HD3 PRO 97 + HG13 ILE 400 OK 85 100 - 86 - 3.0/3395=14, ~3375=12, 2728/2.1=12, 3377/1.8=10...(32) HD3 PRO 97 + HG13 ILE 100 OK 85 100 - 85 - 3.0/3395=14, ~3375=12, 2728/2.1=12, 3377/1.8=10...(32) QD ARG 103 - HG13 ILE 400 OK 43 96 - 46 - 3551/3.9=6, 2728/2.1=6, 1614/3.2=5, 3459/3.0=5...(21) QD ARG 103 - HG13 ILE 100 OK 42 96 - 44 - 3551/3.9=6, 2728/2.1=5, 1614/3.2=5, 3459/2.9=5...(20) HA LEU 73 - HG13 ILE 400 OK 35 100 - 35 - 3.0/3470=4, 2728/2.1=4, ~3468=4, 3459/3.0=4...(11) HA LEU 73 - HG13 ILE 100 OK 34 100 - 33 - 3.0/3470=4, 2728/2.1=4, ~3468=4, 3459/2.9=3...(11) HD2 ARG 70 - HG13 ILE 400 lone 8 100 - 8 - 2592/3.9=1, 2601/5.1=1 HD2 ARG 70 - HG13 ILE 100 lone 8 100 - 8 - 2601/4.5=1, 2592/3.9=1 QD ARG 124 - HG13 ILE 400 lone 8 97 - 8 - 2728/2.1=1 QD ARG 124 - HG13 ILE 100 lone 8 97 - 8 - 2728/2.1=1 HB2 PHE 50 - HG13 ILE 400 lone 4 65 - 6 - HB2 PHE 50 - HG13 ILE 100 lone 4 65 - 5 - QD ARG 46 - HG13 ILE 400 lone 3 78 - 4 - QD ARG 46 - HG13 ILE 100 lone 3 78 - 3 - Peak 3480 from c13no.peaks (3.79, 1.17, 28.28 ppm; 4.46 A): 10 out of 22 assignments used, quality = 0.89: HA VAL 104 + HG13 ILE 400 OK 33 97 - 34 - 452/2.1=4, ~1676=3, 1616/3.2=3, 3572/5.1=3...(17) HA VAL 104 + HG13 ILE 100 OK 31 97 - 32 - 452/2.1=4, ~1676=3, 1616/3.2=3, 3572/4.5=3...(16) HD3 PRO 112 + HG13 ILE 400 OK 20 85 - 24 - 1616/3.2=2, 3755/3.0=2, 2.3/629=2, ~3777=2...(13) HD3 PRO 112 + HG13 ILE 100 OK 19 85 - 23 - 1616/3.2=2, 3755/2.9=2, 2.3/629=2, ~3777=2...(14) HA LYS 80 + HG13 ILE 400 OK 19 100 - 19 - 730=3, 3.0/2859=2, 3.0/2848=2, 2.9/1041=2...(7) HA LYS 80 + HG13 ILE 100 OK 18 100 - 18 - 730=3, 3.0/2859=2, 3.0/2848=2, 2.9/1041=2...(7) HA ARG 66 + HG13 ILE 400 OK 18 95 - 19 - 183/1.8=2, 2430/3.2=2, ~187=2, ~942=1...(9) HA ARG 66 + HG13 ILE 100 OK 17 95 - 18 - 183/1.8=2, 2430/3.2=2, ~187=2, ~942=1...(9) HA2 GLY 94 + HG13 ILE 400 OK 11 100 - 11 - 8.5/3471=4, 8.5/3470=3, 1616/3.2=1 HA2 GLY 94 + HG13 ILE 100 OK 11 100 - 11 - 8.5/3471=3, 8.5/3470=3, 1616/3.2=1 HA GLU 113 - HG13 ILE 400 lone 8 97 - 8 - ~1272=2, 3845/3.2=1 HA GLU 113 - HG13 ILE 100 lone 7 97 - 7 - ~1272=2, 3845/3.2=1 HA3 GLY 94 - HG13 ILE 400 poor 6 57 - 11 - 8.5/3471=4, 8.5/3470=3 HA3 GLY 94 - HG13 ILE 100 poor 6 57 - 10 - 8.5/3471=3, 8.5/3470=3 HD3 PRO 58 - HG13 ILE 400 lone 3 63 - 6 - HD3 PRO 58 - HG13 ILE 100 lone 3 63 - 5 - HA LEU 62 - HG13 ILE 400 lone 3 99 - 3 - HA LEU 62 - HG13 ILE 100 lone 2 99 - 2 - HA LEU 84 - HG13 ILE 400 lone 2 73 - 3 - HA LEU 84 - HG13 ILE 100 lone 2 73 - 3 - HA LEU 45 - HG13 ILE 400 lone 1 73 - 1 - HA LEU 45 - HG13 ILE 100 lone 1 73 - 1 - Peak 3481 from c13no.peaks (3.81, 1.58, 28.28 ppm; 4.57 A): 2 out of 32 assignments used, quality = 0.97: HD2 PRO 97 + HG12 ILE 400 OK 83 98 - 85 - 3375=17, 2.3/3386=10, 1.8/3377=10, 5.3/3469=9...(31) HD2 PRO 97 + HG12 ILE 100 OK 83 98 - 85 - 3375=17, 2.3/3386=10, 1.8/3377=10, 5.3/3469=9...(31) HA VAL 104 - HG12 ILE 400 OK 35 96 - 37 - ~1676=4, 452/2.1=4, 3480/1.8=3, 1616/3.2=3...(17) HA VAL 104 - HG12 ILE 100 OK 33 96 - 35 - ~1676=4, 452/2.1=4, 3480/1.8=3, 3572/4.5=3...(15) HA ARG 66 - HG12 ILE 400 OK 28 98 - 29 - 183=2, 3.6/953=2, 3.0/942=2, 2.5/187=2...(11) HD3 PRO 112 - HG12 ILE 400 OK 28 100 - 28 - 3755/3.0=2, 2731/2.1=2, 1616/3.2=2, 2.3/627=2...(15) HD3 PRO 112 - HG12 ILE 100 OK 28 100 - 28 - 3755/2.9=2, 2731/2.1=2, 1616/3.2=2, 2.3/627=2...(15) HA ARG 66 - HG12 ILE 100 OK 28 98 - 28 - 183=2, 3.6/953=2, 3.0/942=2, 2.5/187=2...(11) HD3 PRO 98 - HG12 ILE 400 OK 25 68 - 37 - 5.5/3375=7, 5.4/3386=5, 8.0/3469=5, 5.5/3377=4...(14) HD3 PRO 98 - HG12 ILE 100 OK 25 68 - 37 - 5.5/3375=7, 5.4/3386=5, 8.0/3469=5, 5.5/3377=4...(13) HA2 GLY 94 - HG12 ILE 400 OK 15 81 - 18 - 8.5/3469=4, 6.5/1186=3, 8.5/3468=3, 1616/3.2=1 HA2 GLY 94 - HG12 ILE 100 OK 15 81 - 18 - 8.5/3469=4, 8.5/3468=3, 6.5/1186=3, 1616/3.2=1 HD2 PRO 126 - HG12 ILE 400 OK 13 95 - 14 - 3.0/3477=2, 2731/2.1=1, ~3475=1 HD2 PRO 126 - HG12 ILE 100 OK 13 95 - 14 - 3.0/3477=2, 2731/2.1=1, ~3475=1 HA LYS 80 - HG12 ILE 400 OK 11 85 - 13 - 730/1.8=2, 3.9/3466=2, ~2859=2, ~2848=2 HA LYS 80 - HG12 ILE 100 OK 11 85 - 12 - 730/1.8=2, 3.9/3466=2, ~2859=2, ~2848=2 HD3 PRO 58 - HG12 ILE 400 OK 10 99 - 10 - 2731/2.1=1 HD3 PRO 58 - HG12 ILE 100 OK 10 99 - 10 - 2731/2.1=1 HA GLU 113 - HG12 ILE 400 OK 10 97 - 10 - ~1272=2, 3845/3.2=1 HA GLU 113 - HG12 ILE 100 poor 10 97 - 10 - ~1272=2, 3845/3.2=1 HA ARG 48 - HG12 ILE 400 lone 4 71 - 5 - 2001/4.7=1 HA ARG 48 - HG12 ILE 100 lone 4 71 - 5 - 2001/5.2=1 HA3 GLY 110 - HG12 ILE 100 lone 4 97 - 4 - HA GLU 54 - HG12 ILE 100 lone 4 78 - 5 - HA3 GLY 110 - HG12 ILE 400 lone 4 97 - 4 - HA GLU 54 - HG12 ILE 400 lone 4 78 - 4 - HA GLU 81 - HG12 ILE 400 lone 3 73 - 4 - ~1047=1 HA GLU 81 - HG12 ILE 100 lone 3 73 - 4 - ~1047=1 HA LEU 62 - HG12 ILE 400 lone 3 63 - 4 - HA LEU 62 - HG12 ILE 100 lone 3 63 - 4 - QA GLY 128 - HG12 ILE 400 lone 1 60 - 2 - QA GLY 128 - HG12 ILE 100 lone 1 60 - 2 - Peak 3482 from c13no.peaks (4.02, 1.58, 28.28 ppm; 3.91 A): 2 out of 10 assignments used, quality = 0.98: HA ILE 100 + HG12 ILE 100 OK 92 93 - 99 - 3.9=99 HA ILE 100 + HG12 ILE 400 OK 78 93 - 84 - 2734/1.8=15, 2732/2.1=14, 423=13, 1617/3.2=11...(33) HD2 PRO 75 - HG12 ILE 400 OK 11 71 - 15 - 2732/2.1=2, 2734/1.8=2, 426/3.0=2, 3.8/1265=2...(6) HD2 PRO 75 - HG12 ILE 100 OK 11 71 - 15 - 2732/2.1=2, 2734/1.8=2, 426/2.9=2, 1617/3.2=1...(6) HA GLU 90 - HG12 ILE 400 lone 5 95 - 5 - HA GLU 90 - HG12 ILE 100 lone 5 95 - 5 - HB3 SER 79 - HG12 ILE 400 lone 2 63 - 3 - HB3 SER 79 - HG12 ILE 100 lone 2 63 - 3 - HA ALA 43 - HG12 ILE 400 lone 1 76 - 1 - HA ALA 43 - HG12 ILE 100 lone 1 76 - 1 - Peak 3483 from c13no.peaks (3.81, 1.81, 38.78 ppm; 4.62 A): 3 out of 32 assignments used, quality = 0.97: HD2 PRO 97 + HB ILE 400 OK 79 98 - 80 - 3375/3.0=12, 3.0/3458=11, 5.3/3464=10, 1.8/3378=10...(29) HD2 PRO 97 + HB ILE 100 OK 79 98 - 80 - 3375/2.9=12, 3.0/3458=11, 5.3/3464=10, 1.8/3378=10...(29) HA VAL 104 + HB ILE 400 OK 45 96 - 47 - ~737=5, ~1676=5, 3.0/733=4, 1616/2.1=4...(23) HA VAL 104 - HB ILE 100 OK 44 96 - 46 - ~737=5, ~1676=5, 3.0/733=4, 1616/2.1=4...(22) HD3 PRO 112 - HB ILE 400 OK 36 100 - 36 - 3755=3, ~3777=3, 1.8/3772=3, 1616/2.1=3...(18) HD3 PRO 112 - HB ILE 100 OK 35 100 - 35 - 3755=3, ~3777=3, 1.8/3772=3, 1616/2.1=2...(18) HD3 PRO 98 - HB ILE 400 OK 25 68 - 36 - 3.8/3458=9, 5.5/3378=5, 8.0/3464=5, 3.8/3456=4...(13) HD3 PRO 98 - HB ILE 100 OK 24 68 - 36 - 3.8/3458=9, 5.5/3378=5, 8.0/3464=5, 3.8/3456=4...(12) HA ARG 66 - HB ILE 400 OK 21 98 - 21 - 2430/2.1=2, 183/3.0=2, ~2426=2, 3.3/429=2...(11) HA ARG 66 - HB ILE 100 OK 20 98 - 21 - 2430/2.1=2, 183/2.9=2, ~2426=2, 3.3/429=2...(10) HD2 PRO 126 - HB ILE 400 OK 15 95 - 16 - 3.0/3457=2, 4.4/3457=1 HD2 PRO 126 - HB ILE 100 OK 15 95 - 16 - 3.0/3457=2 HA2 GLY 94 - HB ILE 100 OK 14 81 - 17 - 8.5/3464=4, 8.5/3463=3, 3306/8.9=2, 1616/2.1=2 HA GLU 113 - HB ILE 400 OK 13 97 - 13 - 3845/2.1=2, ~1272=2, 5.2/3797=1 HA GLU 113 - HB ILE 100 OK 12 97 - 13 - 3845/2.1=2, ~1272=2, 5.2/3797=1 HA2 GLY 94 - HB ILE 400 OK 12 81 - 14 - 8.5/3464=4, 8.5/3463=3, 1616/2.1=2 HA LYS 80 - HB ILE 400 OK 10 85 - 12 - 3.9/430=3, 730/3.0=2, ~2859=1, ~2848=1 HA LYS 80 - HB ILE 100 OK 10 85 - 12 - 3.9/430=3, 730/2.9=2, ~2859=1, ~2848=1 HD3 PRO 58 - HB ILE 100 lone 9 99 - 9 - HD3 PRO 58 - HB ILE 400 lone 9 99 - 9 - HA3 GLY 110 - HB ILE 400 lone 6 97 - 6 - HA3 GLY 110 - HB ILE 100 lone 6 97 - 6 - HA ARG 48 - HB ILE 400 lone 4 71 - 5 - 2001/4.3=1 HA ARG 48 - HB ILE 100 lone 4 71 - 5 - 2001/4.4=1 HA GLU 54 - HB ILE 400 lone 4 78 - 5 - HA GLU 54 - HB ILE 100 lone 4 78 - 5 - HA GLU 81 - HB ILE 400 lone 3 73 - 4 - 7.0/430=1 HA GLU 81 - HB ILE 100 lone 3 73 - 4 - 7.0/430=1 HA LEU 62 - HB ILE 100 lone 2 63 - 4 - HA LEU 62 - HB ILE 400 lone 2 63 - 4 - QA GLY 128 - HB ILE 400 lone 2 60 - 3 - QA GLY 128 - HB ILE 100 lone 2 60 - 2 - Peak 3484 from c13no.peaks (4.31, 0.88, 12.75 ppm; 4.58 A): 8 out of 16 assignments used, quality = 0.87: HA LEU 122 + QD1 ILE 400 OK 34 100 - 34 - 6.9/2729=5, 3.0/2722=4, 4001/2.1=3, 3.0/1329=2...(16) HA LEU 122 + QD1 ILE 100 OK 33 100 - 33 - 6.9/2729=5, 3.0/2722=3, 4001/2.1=3, 3.0/1329=2...(17) HA ARG 123 + QD1 ILE 400 OK 29 89 - 33 - 4.2/2729=12, 2.5/4039=3, 4021=3, 3.9/631=2...(11) HA ARG 123 + QD1 ILE 100 OK 29 89 - 33 - 4.2/2729=12, 2.5/4039=3, 4021=3, 3.9/631=2...(11) HA ARG 108 + QD1 ILE 100 OK 14 99 - 14 - 3.0/3645=1, ~1250=1, 3634=1, 3.4/3629=1 HA ARG 108 + QD1 ILE 400 OK 14 99 - 14 - ~1250=1, 3634=1, 3.0/3645=1, 3.4/3629=1 HA GLN 107 + QD1 ILE 100 OK 12 87 - 14 - 2.5/2726=1 HA GLN 107 + QD1 ILE 400 OK 12 87 - 14 - 2.5/2726=1 HB2 SER 111 - QD1 ILE 400 lone 9 100 - 9 - 4.6/2731=1 HB2 SER 111 - QD1 ILE 100 lone 9 100 - 9 - 4.6/2731=1 HA2 GLY 110 - QD1 ILE 100 lone 3 60 - 5 - HA2 GLY 110 - QD1 ILE 400 lone 3 60 - 5 - HA ALA 61 - QD1 ILE 100 lone 3 99 - 3 - HA ALA 61 - QD1 ILE 400 lone 3 99 - 3 - HB THR 56 - QD1 ILE 400 lone 3 85 - 3 - HB THR 56 - QD1 ILE 100 lone 3 85 - 3 - Peak 3485 from c13no.peaks (6.54, 0.88, 12.75 ppm; 3.98 A): 2 out of 2 assignments used, quality = 0.66: QE TYR 52 + QD1 ILE 400 OK 42 100 - 42 - 2.2/3486=16, 237=6, 237/3.2=4, 56/5.0=4...(10) QE TYR 52 + QD1 ILE 100 OK 42 100 - 42 - 2.2/3486=16, 237=6, 237/3.0=4, 56/4.9=4...(10) Peak 3486 from c13no.peaks (6.83, 0.88, 12.75 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.62: QD TYR 52 + QD1 ILE 100 OK 39 98 - 39 - 2.2/3485=19, 249=5, 252/3472=4, 249/3.0=4...(8) QD TYR 52 + QD1 ILE 400 OK 38 98 - 39 - 2.2/3485=19, 249=5, 252/3472=4, 249/3.2=4...(8) Peak 3487 from c13no.peaks (6.92, 0.88, 12.75 ppm; 4.92 A): 8 out of 10 assignments used, quality = 0.95: H LEU 96 + QD1 ILE 400 OK 58 95 - 61 - 4.8/3472=16, 1673/3.2=9, 462/6.3=8, 1186/2.1=8...(16) H LEU 96 + QD1 ILE 100 OK 58 95 - 61 - 4.8/3472=16, 1673/3.0=9, 462/6.1=9, 4.8/2728=8...(16) QD PHE 92 + QD1 ILE 400 OK 28 100 - 28 - 1673/3.2=4, 153/3472=4, 140/3485=3, 3.7/3231=3...(9) QD PHE 92 + QD1 ILE 100 OK 28 100 - 28 - 1673/3.0=5, 153/3472=4, 140/3485=3, 3.7/3231=3...(8) HE22 GLN 59 + QD1 ILE 100 OK 16 99 - 16 - 1673/3.0=2, ~851=2, 1.7/851=2, 3521/6.1=1...(7) HE22 GLN 59 + QD1 ILE 400 OK 16 99 - 16 - 1673/3.2=2, ~851=2, 1.7/851=2, 167/5.4=1...(7) HE22 GLN 107 + QD1 ILE 400 OK 11 78 - 14 - 1673/3.2=1, 4.0/2726=1, 1241/6.9=1, 5.6/3484=1 HE22 GLN 107 + QD1 ILE 100 OK 10 78 - 13 - 1673/3.0=1, 4.0/2726=1, 5.6/3484=1, 1241/7.0=1...(6) H PHE 50 - QD1 ILE 400 lone 5 65 - 7 - 776/3.2=1 H PHE 50 - QD1 ILE 100 lone 4 65 - 6 - 776/3.2=1 Peak 3488 from c13no.peaks (7.37, 0.88, 12.75 ppm; 3.93 A): 3 out of 12 assignments used, quality = 0.99: H ILE 100 + QD1 ILE 100 OK 86 100 - 87 - 4.9=51, 3.0/2732=13, 233/2.1=11, 3492/2.1=9...(24) H ILE 100 + QD1 ILE 400 OK 80 100 - 80 - 3.0/2732=12, 233/2.1=10, 4.5/2723=8, 3492/2.1=8...(39) H ARG 103 + QD1 ILE 400 OK 49 98 - 50 - 233/2.1=5, 3495/3.2=4, 3492/2.1=3, 3496/4.1=3...(27) H ARG 103 - QD1 ILE 100 OK 44 98 - 46 - 233/2.1=4, 3495/3.2=3, 3492/2.1=3, 1674/3.0=3...(23) HZ2 TRP 72 - QD1 ILE 400 OK 18 100 - 18 - 193=2, 193/3.2=2, 3492/2.1=1, 3490/2.1=1...(6) HZ2 TRP 72 - QD1 ILE 100 OK 17 100 - 17 - 193=2, 193/3.0=2, 3492/2.1=1, 3490/2.1=1...(6) QE PHE 47 - QD1 ILE 400 OK 15 100 - 15 - 3492/2.1=2, 3490/2.1=1, 1674/3.2=1, ~307=1 H TRP 72 - QD1 ILE 400 OK 14 83 - 17 - 3.9/2729=3, 233/2.1=1, 237/2.1=1 QE PHE 47 - QD1 ILE 100 OK 14 100 - 14 - 3492/2.1=1, 1674/3.0=1, 3490/2.1=1, ~307=1 H TRP 72 - QD1 ILE 100 OK 14 83 - 16 - 3.9/2729=3, 233/2.1=1 H GLU 67 - QD1 ILE 400 OK 13 78 - 16 - 3492/2.1=2, 3490/2.1=1, 1674/3.2=1 H GLU 67 - QD1 ILE 100 OK 12 78 - 15 - 3492/2.1=2, 3490/2.1=1, 1674/3.0=1 Peak 3489 from c13no.peaks (8.49, 0.88, 12.75 ppm; 4.47 A): 2 out of 12 assignments used, quality = 0.97: H GLN 101 + QD1 ILE 100 OK 87 99 - 88 - 5.3=60, 3.6/2732=14, 3491/2.1=9, 3494/3.2=9...(25) H GLN 101 + QD1 ILE 400 OK 79 99 - 80 - 3.6/2732=12, 5.2/2723=9, 1137/2.1=8, 3491/2.1=8...(39) H LEU 89 - QD1 ILE 400 OK 23 85 - 27 - 3491/2.1=3, 3494/3.2=2, 1137/2.1=2, 1677/3.2=2...(10) H LEU 89 - QD1 ILE 100 OK 22 85 - 26 - 3491/2.1=2, 3494/3.2=2, 1677/3.0=2, 1137/2.1=2...(11) H GLN 59 - QD1 ILE 400 OK 15 100 - 15 - 3491/2.1=1 H GLN 59 - QD1 ILE 100 OK 15 100 - 15 - 3491/2.1=1 H ALA 116 - QD1 ILE 400 OK 14 89 - 16 - 3491/2.1=1, 1677/3.2=1, 3494/3.2=1 H ALA 116 - QD1 ILE 100 OK 14 89 - 16 - 1677/3.0=1, 3491/2.1=1, 3494/3.2=1 H LEU 68 - QD1 ILE 400 OK 12 73 - 16 - 3491/2.1=2, 3493/2.1=2, 3494/3.2=1, 1677/3.2=1 H LEU 68 - QD1 ILE 100 OK 12 73 - 16 - 3491/2.1=1, 3493/2.1=1, 3494/3.2=1, 1677/3.0=1 H GLY 127 - QD1 ILE 400 OK 10 100 - 10 - 3491/2.1=1 H GLY 127 - QD1 ILE 100 lone 10 100 - 10 - Peak 3490 from c13no.peaks (7.37, 1.17, 28.28 ppm; 3.87 A): 2 out of 14 assignments used, quality = 0.96: H ILE 100 + HG13 ILE 100 OK 83 96 - 87 - 4.5=62, 3.0/424=13, 3492/1.8=10, 3495/2.9=9...(21) H ILE 100 + HG13 ILE 400 OK 75 96 - 79 - 233=12, 3.0/424=12, 4.0/430=9, 3492/1.8=9...(31) H ARG 103 - HG13 ILE 400 OK 35 89 - 39 - 233=5, 3488/2.1=4, 3492/1.8=4, 3495/3.0=4...(12) H ARG 103 - HG13 ILE 100 OK 31 89 - 35 - 233=5, 3488/2.1=4, 3495/2.9=3, 3492/1.8=3...(11) H GLU 67 - HG13 ILE 400 OK 13 93 - 14 - 953/1.8=2, 3.6/3480=2, 1674/3.2=1, 3488/2.1=1 H GLU 67 - HG13 ILE 100 OK 12 93 - 13 - 953/1.8=2, 3.6/3480=2, 1674/3.2=1, 3488/2.1=1 HZ2 TRP 72 - HG13 ILE 400 OK 12 98 - 12 - 193/2.1=2, 193/3.2=2, 3492/1.8=1, 3495/3.0=1 QE PHE 47 - HG13 ILE 400 OK 12 100 - 12 - 3492/1.8=2, 3488/2.1=1, ~307=1, 1674/3.2=1 HZ2 TRP 72 - HG13 ILE 100 OK 11 98 - 11 - 193/2.1=2, 193/3.2=1, 3492/1.8=1, 3495/2.9=1 QE PHE 47 - HG13 ILE 100 OK 11 100 - 11 - 3492/1.8=2, 3488/2.1=1, ~307=1, 1674/3.2=1 H TRP 72 - HG13 ILE 400 poor 8 63 - 12 - 233=2, 3488/2.1=1, 237/1.8=1, 7.3/3470=1 H TRP 72 - HG13 ILE 100 poor 7 63 - 11 - 233=1, 3488/2.1=1 HH2 TRP 72 - HG13 ILE 400 lone 4 73 - 6 - HH2 TRP 72 - HG13 ILE 100 lone 4 73 - 5 - Peak 3491 from c13no.peaks (8.50, 1.17, 28.28 ppm; 4.82 A): 2 out of 12 assignments used, quality = 0.99: H GLN 101 + HG13 ILE 100 OK 94 100 - 94 - 5.2=80, 3.6/424=17, 3494/2.9=12, 3489/2.1=11...(25) H GLN 101 + HG13 ILE 400 OK 82 100 - 82 - 3.6/424=14, 4.4/430=12, 5.2/3466=10, 3489/2.1=10...(30) H LEU 89 - HG13 ILE 400 OK 27 96 - 29 - 1677/3.2=3, 3494/3.0=3, 3493/1.8=3, 4.4/3475=3...(10) H LEU 89 - HG13 ILE 100 OK 26 96 - 27 - 1677/3.2=3, 3494/2.9=3, 3493/1.8=3, 4.4/3475=3...(10) H LEU 68 - HG13 ILE 400 OK 16 89 - 18 - 3493/1.8=3, 3494/3.0=2, 1677/3.2=2, 3489/2.1=2...(7) H LEU 68 - HG13 ILE 100 OK 15 89 - 17 - 3493/1.8=2, 3494/2.9=2, 1677/3.2=2, 3489/2.1=2...(7) H ALA 116 - HG13 ILE 400 OK 14 97 - 15 - 1677/3.2=2, 3489/2.1=2, 3494/3.0=2, 3493/1.8=1 H GLN 59 - HG13 ILE 400 OK 14 99 - 14 - 3489/2.1=2, 3493/1.8=1, 3494/3.0=1, 1677/3.2=1 H ALA 116 - HG13 ILE 100 OK 13 97 - 14 - 1677/3.2=2, 3489/2.1=2, 3494/2.9=2, 3493/1.8=1 H GLN 59 - HG13 ILE 100 OK 13 99 - 13 - 3489/2.1=2, 3493/1.8=1, 3494/2.9=1, 1677/3.2=1 H GLY 127 - HG13 ILE 400 OK 11 99 - 11 - 3.9/3475=1, 3489/2.1=1, 3494/3.0=1 H GLY 127 - HG13 ILE 100 OK 10 99 - 10 - 3.9/3475=1, 3489/2.1=1, 3494/2.9=1 Peak 3492 from c13no.peaks (7.37, 1.58, 28.28 ppm; 3.75 A): 2 out of 14 assignments used, quality = 0.95: H ILE 100 + HG12 ILE 100 OK 82 96 - 85 - 4.5=56, 3.0/3482=12, 233/1.8=11, 3495/2.9=8...(18) H ILE 100 + HG12 ILE 400 OK 73 96 - 77 - 3.0/3482=10, 233/1.8=10, 237=8, 4.5/3466=8...(28) H ARG 103 - HG12 ILE 400 OK 32 89 - 36 - 233/1.8=4, 3488/2.1=4, 237=3, 3495/3.0=3...(10) H ARG 103 - HG12 ILE 100 OK 29 89 - 32 - 233/1.8=4, 3488/2.1=4, 3495/2.9=3, 237=3...(9) H GLU 67 - HG12 ILE 400 OK 19 93 - 20 - 953=3, 3490/1.8=1, 3.6/183=1, 3.0/2225=1...(9) H GLU 67 - HG12 ILE 100 OK 18 93 - 19 - 953=3, 3490/1.8=1, 3.6/183=1, 1674/3.2=1...(8) QE PHE 47 - HG12 ILE 400 OK 14 100 - 14 - 2.2/307=2, 3490/1.8=1, 3488/2.1=1, 1674/3.2=1 QE PHE 47 - HG12 ILE 100 OK 13 100 - 13 - 2.2/307=2, 3490/1.8=1, 3488/2.1=1, 1674/3.2=1 HZ2 TRP 72 - HG12 ILE 400 OK 12 98 - 12 - 193/2.1=2, 193/3.2=1, 3490/1.8=1, 3495/3.0=1 HZ2 TRP 72 - HG12 ILE 100 OK 11 98 - 11 - 193/2.1=2, 193/3.2=1, 3490/1.8=1, 3495/2.9=1 H TRP 72 - HG12 ILE 400 poor 8 63 - 13 - 233/1.8=1, 3488/2.1=1, 237=1, 4.6/286=1 H TRP 72 - HG12 ILE 100 poor 8 63 - 12 - 233/1.8=1, 3488/2.1=1, 237=1 HH2 TRP 72 - HG12 ILE 400 lone 4 73 - 6 - HH2 TRP 72 - HG12 ILE 100 lone 4 73 - 6 - Peak 3493 from c13no.peaks (8.51, 1.58, 28.28 ppm; 4.42 A): 2 out of 14 assignments used, quality = 0.95: H GLN 101 + HG12 ILE 100 OK 81 93 - 87 - 5.2=62, 3.6/3482=14, 3494/2.9=11, 1677/3.2=9...(23) H GLN 101 + HG12 ILE 400 OK 74 93 - 80 - 3.6/3482=12, 5.2/3466=9, 3494/3.0=9, 1137=9...(33) H LEU 89 - HG12 ILE 400 OK 29 100 - 29 - 1677/3.2=4, 3494/3.0=3, 4.4/3477=3, 1137=3...(10) H LEU 89 - HG12 ILE 100 OK 28 100 - 28 - 1677/3.2=3, 3494/2.9=3, 4.4/3477=3, 1137=2...(10) H LEU 68 - HG12 ILE 400 OK 22 100 - 22 - 1677/3.2=2, 4.6/953=2, 3494/3.0=2, 3491/1.8=1...(8) H LEU 68 - HG12 ILE 100 OK 21 100 - 21 - 1677/3.2=2, 4.6/953=2, 3494/2.9=2, 3491/1.8=1...(8) H ALA 116 - HG12 ILE 400 OK 13 100 - 13 - 1677/3.2=2, 3494/3.0=1, 3491/1.8=1, 3498/3.9=1 H ALA 116 - HG12 ILE 100 OK 12 100 - 12 - 1677/3.2=2, 3494/2.9=1, 3491/1.8=1, 3498/3.9=1 H GLN 59 - HG12 ILE 400 OK 12 81 - 15 - 1677/3.2=1, 3491/1.8=1, 3494/3.0=1, 3489/2.1=1 H GLN 59 - HG12 ILE 100 OK 12 81 - 15 - 1677/3.2=1, 3494/2.9=1, 3491/1.8=1, 3489/2.1=1 H GLY 127 - HG12 ILE 400 lone 8 81 - 9 - 3.9/3477=1 H GLY 127 - HG12 ILE 100 lone 7 81 - 9 - 3.9/3477=1 H SER 79 - HG12 ILE 400 lone 3 57 - 5 - H SER 79 - HG12 ILE 100 lone 3 57 - 5 - Peak 3494 from c13no.peaks (8.51, 1.81, 38.78 ppm; 3.84 A): 2 out of 12 assignments used, quality = 0.94: H GLN 101 + HB ILE 100 OK 83 99 - 84 - 4.4=65, 474/3.0=9, 1677/2.1=9, 2.9/3460=9...(20) H GLN 101 + HB ILE 400 OK 67 99 - 68 - 2.9/3460=8, 3.6/426=8, 1136=7, 1677/2.1=7...(28) H LEU 89 - HB ILE 400 OK 23 100 - 23 - 1677/2.1=3, 3493/3.0=2, 1136=2, 4.4/3457=2...(8) H LEU 89 - HB ILE 100 OK 22 100 - 22 - 1677/2.1=3, 3493/2.9=2, 1136=2, 4.4/3457=2...(8) H LEU 68 - HB ILE 400 OK 12 98 - 13 - 1677/2.1=2, 3493/3.0=2, 3498/3.0=1 H LEU 68 - HB ILE 100 OK 12 98 - 12 - 1677/2.1=2, 3493/2.9=2, 3498/3.0=1 H ALA 116 - HB ILE 400 OK 11 100 - 11 - 1677/2.1=2, 3498/3.0=1 H ALA 116 - HB ILE 100 OK 10 100 - 10 - 1677/2.1=2, 3498/3.0=1 H GLN 59 - HB ILE 400 lone 9 93 - 9 - 1677/2.1=1 H GLN 59 - HB ILE 100 lone 8 93 - 9 - 1677/2.1=1 H GLY 127 - HB ILE 400 lone 7 93 - 8 - H GLY 127 - HB ILE 100 lone 7 93 - 8 - Peak 3495 from c13no.peaks (7.37, 1.81, 38.78 ppm; 3.65 A): 2 out of 12 assignments used, quality = 0.98: H ILE 100 + HB ILE 100 OK 92 100 - 92 - 4.0=78, 233/2.9=8, ~1617=7, 1674/2.1=7...(22) H ILE 100 + HB ILE 400 OK 73 100 - 73 - 3.0/426=8, 233/3.0=7, 4.5/430=7, 1674/2.1=6...(33) H ARG 103 - HB ILE 400 OK 40 98 - 41 - 3496/3.0=4, 6.5/3460=4, 1674/2.1=4, 233/3.0=3...(15) H ARG 103 - HB ILE 100 OK 37 98 - 38 - 6.5/3460=4, 3496/3.0=3, 1674/2.1=3, 233/2.9=3...(15) HZ2 TRP 72 - HB ILE 400 OK 12 100 - 12 - 193/2.1=2, 193/3.2=1 QE PHE 47 - HB ILE 400 OK 12 100 - 11 - 1674/2.1=1, 3492/3.0=1 HZ2 TRP 72 - HB ILE 100 OK 11 100 - 11 - 193/2.1=2, 193/3.2=1 QE PHE 47 - HB ILE 100 OK 11 100 - 11 - 1674/2.1=1, 3492/2.9=1 H TRP 72 - HB ILE 400 poor 9 83 - 11 - 3496/3.0=1 H GLU 67 - HB ILE 400 poor 9 78 - 12 - 3492/3.0=2, 1674/2.1=1, 3490/3.0=1 H GLU 67 - HB ILE 100 poor 9 78 - 11 - 3492/2.9=1, 1674/2.1=1 H TRP 72 - HB ILE 100 poor 9 83 - 10 - Peak 3496 from c13no.peaks (7.37, 4.01, 63.38 ppm; 3.75 A): 4 out of 12 assignments used, quality = 1.00: H ILE 100 + HA ILE 100 OK 100 100 - 100 - 3.0=100 H ILE 100 + HA ILE 400 OK 71 100 - 72 - 238=8, 4.0/1617=8, 4.5/424=7, 4.0/426=7...(30) H ARG 103 + HA ILE 400 OK 50 98 - 51 - 238=5, 4.7/737=5, 4.6/3497=4, 3495/3.0=4...(25) H ARG 103 + HA ILE 100 OK 47 98 - 48 - 238=5, 4.6/3497=5, 4.7/737=5, 3495/3.0=3...(22) H TRP 72 - HA ILE 400 OK 14 83 - 17 - 7.3/3462=2, 238=1, 7.1/190=1 H TRP 72 - HA ILE 100 OK 13 83 - 15 - 7.3/3462=2, 238=1 QE PHE 47 - HA ILE 400 OK 13 100 - 13 - 1674/3.2=1, 3495/3.0=1 HZ2 TRP 72 - HA ILE 400 OK 13 100 - 13 - 193/3.2=1, 3495/3.0=1, 193/4.1=1 HZ2 TRP 72 - HA ILE 100 OK 12 100 - 12 - 193/3.2=1, 3495/3.0=1 QE PHE 47 - HA ILE 100 OK 12 100 - 12 - 1674/3.2=1 H GLU 67 - HA ILE 400 poor 9 78 - 11 - 3492/3.9=1, 1674/3.2=1 H GLU 67 - HA ILE 100 poor 8 78 - 11 - 3492/3.9=1, 1674/3.2=1 Peak 3497 from c13no.peaks (8.06, 4.01, 63.38 ppm; 5.12 A): 4 out of 6 assignments used, quality = 0.91: H ALA 102 + HA ILE 100 OK 64 81 - 79 - 6.9=41, 457/3.6=10, 1210/7.4=8, 7.2/1617=8...(25) H ALA 102 + HA ILE 400 OK 59 81 - 73 - 457/3.6=10, 485/5.4=8, 230/3.0=8, 4.5/3498=7...(32) H GLY 106 + HA ILE 400 OK 24 99 - 24 - 7.6/737=4, 3525/5.4=3, 5.2/425=2, 230/3.0=2...(10) H GLY 106 + HA ILE 100 OK 24 99 - 24 - 7.6/737=4, 3525/5.3=3, 5.2/425=2, 230/3.0=2...(10) H LEU 84 - HA ILE 100 lone 4 95 - 5 - 4.5/3006=1 H LEU 84 - HA ILE 400 lone 4 95 - 5 - 4.5/3006=1 Peak 3498 from c13no.peaks (8.51, 4.01, 63.38 ppm; 4.46 A): 2 out of 12 assignments used, quality = 1.00: H GLN 101 + HA ILE 100 OK 99 99 - 100 - 3.6=100 H GLN 101 + HA ILE 400 OK 82 99 - 83 - 4.3/1617=9, 474=9, 3494/3.0=9, 4.4/426=9...(34) H LEU 89 - HA ILE 400 OK 28 100 - 28 - 1677/3.2=4, 3494/3.0=3, 3493/3.9=2, 474=2...(9) H LEU 89 - HA ILE 100 OK 26 100 - 26 - 1677/3.2=3, 3494/3.0=3, 3493/3.9=2, 474=2...(9) H LEU 68 - HA ILE 400 OK 18 98 - 18 - 1677/3.2=2, 3493/3.9=2, 3494/3.0=2, 974/6.1=1...(7) H LEU 68 - HA ILE 100 OK 16 98 - 17 - 1677/3.2=2, 3493/3.9=2, 3494/3.0=2, 231/3.0=1...(7) H ALA 116 - HA ILE 400 OK 16 100 - 16 - 1677/3.2=2, 3494/3.0=1, 3493/3.9=1 H ALA 116 - HA ILE 100 OK 15 100 - 15 - 1677/3.2=2, 3494/3.0=1 H GLN 59 - HA ILE 400 OK 13 93 - 14 - 1677/3.2=1, 3494/3.0=1, 3489/4.1=1 H GLN 59 - HA ILE 100 OK 12 93 - 13 - 1677/3.2=1, 3494/3.0=1 H GLY 127 - HA ILE 400 lone 8 93 - 8 - 3494/3.0=1 H GLY 127 - HA ILE 100 lone 7 93 - 8 - Peak 3499 from c13no.peaks (8.92, 3.84, 44.13 ppm; 5.33 A): 0 out of 4 assignments used, low quality = 0.32: H GLU 113 - QA GLY 428 OK 17 97 - 18 - ~288=6, 543/2.5=4, 548/3.8=1, 544/5.3=1 H GLU 113 - QA GLY 128 OK 17 97 - 18 - ~288=6, 543/2.5=4, 548/3.8=1, 544/5.5=1 H GLY 110 - QA GLY 128 lone 7 100 - 7 - 540/2.5=2 H GLY 110 - QA GLY 428 lone 7 100 - 7 - 540/2.5=2 Peak 3500 from c13no.peaks (0.54, 3.56, 60.67 ppm; 3.79 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + HA GLN 401 OK 85 100 - 85 - 3331=25, 2.1/1752=11, 3.2/3509=10, 3.2/3335=8...(43) QD1 LEU 96 + HA GLN 101 OK 84 100 - 85 - 3331=25, 2.1/1752=11, 3.2/3509=10, 3.2/3335=8...(44) ?HB3 LEU 73 - HA GLN 401 OK 36 75 - 48 - 1140/3.0=5, 3506/3.0=5, 1212/3.6=4, 3513/3.0=4...(14) ?HB3 LEU 73 - HA GLN 101 OK 35 75 - 46 - 1140/2.9=5, 3506/3.0=4, 1212/3.6=4, 3513/3.0=4...(15) Peak 3501 from c13no.peaks (0.88, 3.56, 60.67 ppm; 3.35 A): 6 out of 20 assignments used, quality = 0.99: QG2 ILE 100 + HA GLN 101 OK 59 92 - 64 - 5.9=19, 2.1/3460=6, 1677/2.9=5, 1617/5.3=5...(28) QD1 ILE 100 + HA GLN 101 OK 58 100 - 58 - 6.1=17, 3.2/3460=6, 3489/2.9=5, 2732/5.3=5...(22) QD1 ILE 100 + HA GLN 401 OK 57 100 - 57 - 3.2/3460=6, 3489/3.0=4, 5.3/471=4, 2732/5.4=4...(31) QG2 ILE 100 + HA GLN 401 OK 56 92 - 61 - 4.3/471=6, 2.1/3460=6, 1677/3.0=4, 4.0/244=4...(37) QQG VAL 104 + HA GLN 401 OK 51 95 - 54 - 3597=11, 2.9/3526=6, 1.9/3598=5, 3.6/516=5...(24) QQG VAL 104 + HA GLN 101 OK 50 95 - 53 - 3597=11, 2.9/3526=6, 1.9/3598=5, 3593/4.8=5...(20) QD1 LEU 122 - HA GLN 401 poor 10 90 - 11 - QD1 LEU 122 - HA GLN 101 poor 10 90 - 11 - 3994/6.5=1 QG2 VAL 77 - HA GLN 401 lone 9 100 - 9 - 2777/3.9=3 QG2 VAL 77 - HA GLN 101 lone 8 100 - 8 - 2777/3.9=2 QD2 LEU 122 - HA GLN 401 lone 7 89 - 8 - QD2 LEU 122 - HA GLN 101 lone 7 89 - 8 - QG1 VAL 88 - HA GLN 401 lone 7 78 - 8 - 4.3/471=1, ~1138=1 QG1 VAL 88 - HA GLN 101 lone 6 78 - 8 - 4.3/471=1, ~1138=1 QG1 VAL 77 - HA GLN 401 lone 5 87 - 5 - QG1 VAL 77 - HA GLN 101 lone 5 87 - 5 - ?HB3 LEU 73 - HA GLN 401 lone 4 100 - 4 - QD2 LEU 86 - HA GLN 401 lone 4 100 - 4 - QD2 LEU 86 - HA GLN 101 lone 4 100 - 4 - ?HB3 LEU 73 - HA GLN 101 lone 4 100 - 4 - Peak 3502 from c13no.peaks (-0.08, 3.56, 60.67 ppm; 5.22 A): 2 out of 2 assignments used, quality = 1.00: QD2 LEU 96 + HA GLN 401 OK 93 97 - 97 - 2.1/3331=25, 1752=24, 3.2/3509=17, 3.2/3335=15...(46) QD2 LEU 96 + HA GLN 101 OK 93 97 - 97 - 2.1/3331=25, 1752=24, 3.2/3509=17, 3.2/3335=15...(44) Peak 3503 from c13no.peaks (0.55, 2.38, 34.43 ppm; 4.00 A): 2 out of 8 assignments used, quality = 0.95: QD1 LEU 96 + HG2 GLN 401 OK 79 93 - 84 - 3331/3.9=12, 4092/1.8=11, 3324=11, 2.1/3505=8...(41) QD1 LEU 96 + HG2 GLN 101 OK 79 93 - 84 - 3331/3.9=12, 4092/1.8=11, 3324=11, 2.1/3505=8...(41) ?HB3 LEU 73 - HG2 GLN 401 OK 34 78 - 44 - 4092/1.8=7, 3513/3.0=5, 3506/3.0=5, 1201/3.5=5...(13) ?HB3 LEU 73 - HG2 GLN 101 OK 33 78 - 43 - 4092/1.8=6, 3513/2.9=5, 3506/2.9=5, 1201/3.4=4...(14) QD1 LEU 96 - QG GLN 405 OK 18 61 - 30 - 1220/4.4=7, 3591/5.1=7, 3590/6.1=3, 725/6.9=3...(7) QD1 LEU 96 - QG GLN 105 OK 17 61 - 29 - 1220/4.2=6, 3591/5.4=6, 3590/6.3=3, 725/7.3=3...(6) ?HB3 LEU 73 - QG GLN 405 poor 7 48 - 15 - 3591/5.1=4, 1220/4.4=4, 3590/6.1=2, 725/6.9=2 ?HB3 LEU 73 - QG GLN 105 poor 7 48 - 15 - 1220/4.2=4, 3591/5.4=4, 3590/6.3=2, 725/7.3=2 Peak 3504 from c13no.peaks (0.88, 2.38, 34.43 ppm; 3.30 A): 5 out of 40 assignments used, quality = 0.95: QD1 ILE 100 + HG2 GLN 401 OK 51 100 - 51 - 2725/1.8=5, 2.1/4096=5, 2725/3.0=3, 6.1/656=3...(28) QD1 ILE 100 + HG2 GLN 101 OK 48 100 - 48 - 7.4=9, 2.1/4096=4, 2725/1.8=4, 6.1/656=3...(23) QG2 ILE 100 + HG2 GLN 401 OK 46 92 - 50 - 3.2/4096=4, 4.3/4109=3, 5.9/656=3, 1612/1.8=3...(29) QG2 ILE 100 + HG2 GLN 101 OK 45 92 - 50 - 6.8=11, 5.9/656=4, 4.3/4109=4, 3.2/4096=4...(23) QQG VAL 104 + HG2 GLN 401 OK 38 94 - 40 - 3596=6, 3597/3.9=6, 3594/3.0=2, 3593/6.2=2...(15) QQG VAL 104 - HG2 GLN 101 OK 35 94 - 37 - 3596=6, 3597/3.9=6, 3593/5.9=3, 3594/2.9=2...(13) QQG VAL 104 - QG GLN 105 OK 29 62 - 46 - 5.4=23, 3601/3.3=7, 3595/2.1=6, 1219/4.2=5...(8) QQG VAL 104 - QG GLN 405 OK 19 62 - 30 - 3595/2.1=4, 3601/3.4=4, 3581/4.4=4, 3.6/1215=3...(9) QG2 VAL 77 - HG2 GLN 401 OK 15 100 - 14 - 2777=4, 2.1/2779=2 QG2 VAL 77 - HG2 GLN 101 OK 14 100 - 14 - 2777=4, 2.1/2779=2 QG1 VAL 77 - HG2 GLN 401 OK 11 87 - 13 - 2.1/2777=3, 2779=2 QG1 VAL 77 - HG2 GLN 101 OK 11 87 - 12 - 2.1/2777=3, 2779=2 QD1 LEU 122 - HG2 GLN 401 poor 9 90 - 10 - QD1 LEU 122 - HG2 GLN 101 poor 9 90 - 10 - QG2 ILE 100 - QG GLN 405 poor 9 60 - 15 - 3600/2.1=2, 1676/6.9=1 QG2 ILE 100 - QG GLN 105 poor 9 60 - 15 - 3600/2.1=2 QD1 ILE 100 - QG GLN 105 poor 8 70 - 12 - 1219/4.2=1 QD1 ILE 100 - QG GLN 405 poor 8 70 - 12 - 1219/4.4=1, 3600/2.1=1 QD2 LEU 122 - HG2 GLN 101 lone 7 89 - 8 - QD2 LEU 122 - HG2 GLN 401 lone 7 89 - 8 - QG1 VAL 88 - HG2 GLN 401 lone 5 78 - 6 - 2779=1 QG1 VAL 88 - HG2 GLN 101 lone 5 78 - 6 - 2779=1 QD2 LEU 86 - HG2 GLN 101 lone 4 100 - 4 - ?HB3 LEU 73 - QG GLN 405 lone 4 70 - 5 - 3600/2.1=1 ?HB3 LEU 73 - QG GLN 105 lone 4 70 - 5 - 3600/2.1=1 ?HB3 LEU 73 - HG2 GLN 401 lone 3 100 - 3 - QD2 LEU 86 - HG2 GLN 401 lone 3 100 - 3 - ?HB3 LEU 73 - HG2 GLN 101 lone 3 100 - 3 - QG2 VAL 77 - QG GLN 405 lone 3 71 - 4 - QG2 VAL 77 - QG GLN 105 lone 3 71 - 4 - QG1 VAL 88 - QG GLN 405 lone 3 48 - 5 - ~518=3 QG1 VAL 88 - QG GLN 105 lone 3 48 - 5 - ~518=2 QD1 LEU 122 - QG GLN 105 lone 2 58 - 4 - QD2 LEU 86 - QG GLN 105 lone 2 70 - 3 - QD2 LEU 86 - QG GLN 405 lone 2 70 - 3 - QD2 LEU 122 - QG GLN 105 lone 2 57 - 4 - QD1 LEU 122 - QG GLN 405 lone 2 58 - 4 - QD2 LEU 122 - QG GLN 405 lone 2 57 - 4 - QG1 VAL 77 - QG GLN 405 lone 2 55 - 3 - QG1 VAL 77 - QG GLN 105 lone 2 55 - 3 - Peak 3505 from c13no.peaks (-0.08, 2.38, 34.43 ppm; 5.36 A): 2 out of 4 assignments used, quality = 1.00: QD2 LEU 96 + HG2 GLN 101 OK 96 100 - 96 - 1752/3.9=16, 1202/3.4=16, 2.1/3503=14, ~4092=13...(49) QD2 LEU 96 + HG2 GLN 401 OK 96 100 - 96 - 1752/3.9=16, 1202/3.5=16, 2.1/3503=14, ~4092=13...(53) QD2 LEU 96 - QG GLN 405 OK 23 70 - 33 - 3592/5.1=15, 2.1/3503=3, 1751/6.1=2, 6.4/3518=2...(8) QD2 LEU 96 - QG GLN 105 OK 21 70 - 31 - 3592/5.4=14, 2.1/3503=3, 1751/6.3=2, 6.4/3518=2...(7) Peak 3506 from c13no.peaks (0.54, 2.06, 29.70 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 96 + HB2 GLN 401 OK 92 100 - 92 - 3331/3.0=20, 3513/1.8=12, 2.1/3507=12, 4092/3.0=11...(39) QD1 LEU 96 + HB2 GLN 101 OK 91 100 - 91 - 3331/3.0=20, 3513/1.8=12, 2.1/3507=12, 4092/2.9=11...(37) ?HB3 LEU 73 - HB2 GLN 401 OK 41 76 - 53 - 3500/3.0=7, 3513/1.8=7, 4092/3.0=7, 1212/4.3=6...(17) ?HB3 LEU 73 - HB2 GLN 101 OK 39 76 - 51 - 3500/3.0=7, 3513/1.8=6, 4092/2.9=6, 1212/4.6=6...(15) QD1 LEU 96 - HB2 GLU 425 OK 15 84 - 18 - 4065/1.8=3, ~4064=3, 2.1/4060=2, ~3515=1...(6) QD1 LEU 96 - HB2 GLU 125 OK 15 84 - 17 - 4065/1.8=3, ~4064=3, 2.1/4060=2, ~3515=1...(6) ?HB3 LEU 73 - HB2 GLU 425 lone 2 58 - 3 - ?HB3 LEU 73 - HB2 GLU 125 lone 2 58 - 3 - Peak 3507 from c13no.peaks (-0.06, 2.06, 29.70 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.98: QD2 LEU 96 + HB2 GLN 401 OK 87 90 - 96 - 3515/1.8=18, 1752/3.0=18, ~3331=17, 2.1/3506=14...(42) QD2 LEU 96 + HB2 GLN 101 OK 87 90 - 96 - 3515/1.8=18, 1752/3.0=18, ~3331=17, 2.1/3506=14...(41) QD2 LEU 96 - HB2 GLU 425 OK 17 71 - 23 - 4064/1.8=5, ~4065=3, 2.1/3506=2, 1748/2.5=2...(6) QD2 LEU 96 - HB2 GLU 125 OK 16 71 - 23 - 4064/1.8=5, ~4065=3, 2.1/3506=2, 1748/2.5=2...(6) Peak 3508 from c13no.peaks (1.95, 3.56, 60.67 ppm; 3.23 A): 2 out of 26 assignments used, quality = 1.00: * HB3 GLN 101 + HA GLN 101 OK 100 100 - 100 - 3.0=100 HB3 GLN 101 + HA GLN 401 OK 75 100 - 75 - 3516=12, 1.8/435=11, 2.9/4089=10, 2.9/656=9...(35) HB VAL 104 - HA GLN 401 OK 29 92 - 32 - 1.9/3597=9, 3598=4, 4.0/3526=4, 4.4/516=3...(10) HB VAL 104 - HA GLN 101 OK 28 92 - 31 - 1.9/3597=9, 3598=4, 4.0/3526=4, 4.4/516=3...(10) HB3 GLU 125 - HA GLN 401 OK 10 92 - 11 - 1.8/435=2, 3516=1 HB3 GLU 125 - HA GLN 101 poor 10 92 - 10 - 1.8/435=2, 3516=1 HG LEU 122 - HA GLN 401 lone 6 90 - 7 - HG LEU 122 - HA GLN 101 lone 6 90 - 7 - 4017/4.8=1 HB2 LEU 93 - HA GLN 401 lone 5 83 - 6 - HB2 LEU 93 - HA GLN 101 lone 5 83 - 6 - QB ARG 123 - HA GLN 401 lone 3 76 - 4 - QB ARG 123 - HA GLN 101 lone 3 76 - 4 - HG LEU 118 - HA GLN 101 lone 2 90 - 3 - HG LEU 118 - HA GLN 401 lone 2 90 - 3 - HB2 LEU 65 - HA GLN 401 lone 2 100 - 2 - HB2 LEU 65 - HA GLN 101 lone 2 100 - 2 - QB ARG 70 - HA GLN 401 lone 2 63 - 3 - QB ARG 70 - HA GLN 101 lone 2 63 - 3 - HB2 ARG 74 - HA GLN 401 lone 2 60 - 3 - HB2 ARG 74 - HA GLN 101 lone 2 60 - 3 - QB ARG 46 - HA GLN 401 lone 1 68 - 1 - QB ARG 46 - HA GLN 101 lone 1 68 - 1 - HB3 GLU 81 - HA GLN 401 lone 0 97 - 0 - HB3 GLU 81 - HA GLN 101 lone 0 97 - 0 - HB2 GLU 53 - HA GLN 401 lone 0 76 - 1 - HB2 GLU 53 - HA GLN 101 lone 0 76 - 1 - Peak 3509 from c13no.peaks (1.54, 3.56, 60.67 ppm; 3.93 A): 2 out of 16 assignments used, quality = 0.95: HB2 LEU 96 + HA GLN 401 OK 77 99 - 77 - 3.2/3331=15, 3339=12, 3.2/1752=10, 1.8/3335=10...(35) HB2 LEU 96 + HA GLN 101 OK 77 99 - 77 - 3.2/3331=15, 3339=12, 3.2/1752=10, 1.8/3335=10...(35) HB3 LEU 68 - HA GLN 401 lone 5 76 - 7 - 4.0/3524=1 HB3 LEU 68 - HA GLN 101 lone 5 76 - 7 - 4.0/3524=1 QB ALA 117 - HA GLN 401 lone 3 90 - 4 - HB3 ARG 78 - HA GLN 401 lone 3 97 - 3 - 2783/3.9=2 QB ALA 117 - HA GLN 101 lone 3 90 - 4 - HB3 ARG 78 - HA GLN 101 lone 3 97 - 3 - 2783/3.9=2 HG3 ARG 70 - HA GLN 401 lone 3 97 - 3 - HG3 ARG 70 - HA GLN 101 lone 3 97 - 3 - QB ALA 63 - HA GLN 401 lone 3 97 - 3 - QB ALA 63 - HA GLN 101 lone 3 97 - 3 - QG ARG 108 - HA GLN 401 lone 3 97 - 3 - QG ARG 108 - HA GLN 101 lone 2 97 - 3 - ?HB3 LEU 73 - HA GLN 401 lone 0 57 - 1 - ?HB3 LEU 73 - HA GLN 101 lone 0 57 - 1 - 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): 2 out of 36 assignments used, quality = 1.00: * HG2 GLN 101 + HB3 GLN 101 OK 100 100 - 100 - 2.9=100 HG2 GLN 101 + HB3 GLN 401 OK 65 100 - 65 - 437/1.8=9, 656/3.0=7, 1.8/4099=7, 4087/3.0=6...(35) QG GLN 105 - HB3 GLN 401 poor 9 60 - 16 - 656/3.0=2, ~1229=2, 4087/3.0=1 QG GLN 105 - HB3 GLN 101 poor 9 60 - 16 - 656/3.0=1, ~1229=1, 4087/2.9=1 HB2 PRO 98 - HB3 GLN 401 poor 8 63 - 13 - ~3433=3, 4087/3.0=1, ~3598=1, ~4094=1 HB2 PRO 98 - HB3 GLN 101 poor 8 63 - 12 - ~3433=3, 4087/2.9=1, ~3598=1, ~4094=1 HG2 GLU 67 - HB3 GLN 401 lone 6 100 - 6 - HG2 GLU 67 - HB3 GLN 101 lone 5 100 - 5 - HB2 PRO 58 - HB3 GLU 425 poor 5 50 - 11 - 119/3.0=1 HB2 PRO 58 - HB3 GLU 125 poor 5 50 - 11 - 119/3.0=1 HB2 PRO 58 - HB3 GLN 401 lone 5 78 - 6 - HB2 PRO 58 - HB3 GLN 101 lone 4 78 - 6 - HG2 GLN 101 - HB3 GLU 425 lone 4 72 - 6 - HG2 GLN 101 - HB3 GLU 125 lone 4 72 - 6 - HG2 GLU 76 - HB3 GLN 401 lone 2 90 - 2 - HG2 GLU 76 - HB3 GLN 101 lone 2 90 - 2 - HG3 GLU 60 - HB3 GLN 401 lone 2 89 - 2 - HG3 GLU 60 - HB3 GLN 101 lone 2 89 - 2 - HG2 GLU 114 - HB3 GLN 401 lone 2 85 - 2 - HG2 GLU 114 - HB3 GLN 101 lone 2 85 - 2 - HG2 GLU 85 - HB3 GLN 401 lone 1 85 - 1 - HG2 GLU 85 - HB3 GLN 101 lone 1 85 - 1 - HG2 GLU 76 - HB3 GLU 425 lone 1 60 - 1 - HG2 GLU 76 - HB3 GLU 125 lone 1 60 - 1 - HG2 GLU 67 - HB3 GLU 425 lone 0 72 - 0 - HG2 GLU 67 - HB3 GLU 125 lone 0 72 - 0 - HB2 PRO 98 - HB3 GLU 425 lone 0 38 - 1 - HB2 PRO 98 - HB3 GLU 125 lone 0 38 - 1 - QG GLN 105 - HB3 GLU 425 lone 0 36 - 1 - QG GLN 105 - HB3 GLU 125 lone 0 36 - 1 - HG3 GLU 60 - HB3 GLU 125 lone 0 58 - 0 - HG2 GLU 114 - HB3 GLU 425 lone 0 55 - 0 - HG2 GLU 114 - HB3 GLU 125 lone 0 55 - 0 - HG3 GLU 60 - HB3 GLU 425 lone 0 58 - 0 - HG2 GLU 85 - HB3 GLU 425 lone 0 55 - 0 - HG2 GLU 85 - HB3 GLU 125 lone 0 55 - 0 - Peak 3512 from c13no.peaks (0.90, 1.95, 29.70 ppm; 3.58 A): 6 out of 48 assignments used, quality = 0.98: QG2 ILE 100 + HB3 GLN 101 OK 55 100 - 55 - 6.7=15, ~3460=5, 4.3/3531=5, 3501/3.0=4...(25) QG2 ILE 100 + HB3 GLN 401 OK 54 100 - 55 - ~3460=5, 5.9/3516=4, 4.3/3531=4, 1677/4.1=4...(31) HB3 LEU 96 + HB3 GLN 401 OK 49 76 - 65 - ~3509=6, ~3339=6, 3.2/3515=6, 3.2/3513=6...(28) HB3 LEU 96 + HB3 GLN 101 OK 49 76 - 65 - ~3509=6, ~3339=6, 3.2/3515=6, 3.2/3513=6...(28) QD1 ILE 100 + HB3 GLN 401 OK 47 89 - 53 - 2725/1.8=5, 6.1/3516=4, ~3460=4, 2725/3.0=4...(29) QD1 ILE 100 + HB3 GLN 101 OK 46 89 - 52 - 6.8=15, 2725/1.8=5, 3489/4.1=4, ~3460=4...(23) QQG VAL 104 - HB3 GLN 401 OK 33 71 - 47 - 3597/3.0=7, ~3534=4, 3596/3.0=4, ~3598=3...(22) QQG VAL 104 - HB3 GLN 101 OK 31 71 - 44 - 3597/3.0=7, 3596/2.9=4, ~3534=4, ~3598=3...(20) QG2 VAL 77 - HB3 GLN 401 OK 11 97 - 12 - 2777/3.0=4 QG2 VAL 77 - HB3 GLN 101 OK 10 97 - 11 - 2777/2.9=4 QG1 VAL 77 - HB3 GLN 401 lone 10 99 - 10 - ~2777=2, 2779/3.0=2 QG1 VAL 77 - HB3 GLN 101 lone 9 99 - 9 - ~2777=2, 2779/2.9=2 QD1 LEU 122 - HB3 GLN 401 poor 8 63 - 12 - QG1 VAL 88 - HB3 GLN 401 lone 8 97 - 8 - QD1 LEU 122 - HB3 GLN 101 poor 7 63 - 12 - QG1 VAL 88 - HB3 GLN 101 lone 7 97 - 7 - QD2 LEU 122 - HB3 GLN 401 poor 6 60 - 10 - QG2 ILE 100 - HB3 GLU 425 lone 6 72 - 8 - QD2 LEU 122 - HB3 GLN 101 poor 6 60 - 10 - QG2 ILE 100 - HB3 GLU 125 lone 6 72 - 8 - QD1 ILE 100 - HB3 GLU 425 lone 6 58 - 10 - QD1 ILE 100 - HB3 GLU 125 lone 5 58 - 9 - QD2 LEU 118 - HB3 GLN 401 lone 5 87 - 6 - QD2 LEU 118 - HB3 GLN 101 lone 5 87 - 6 - ?HB3 LEU 73 - HB3 GLN 401 lone 4 100 - 4 - HB3 LEU 96 - HB3 GLU 425 lone 4 48 - 8 - ~4060=1 HB3 LEU 96 - HB3 GLU 125 lone 4 48 - 8 - ~4060=1 ?HB3 LEU 73 - HB3 GLN 101 lone 4 100 - 3 - QD2 LEU 86 - HB3 GLN 401 lone 4 99 - 4 - QD2 LEU 86 - HB3 GLN 101 lone 3 99 - 3 - QD2 LEU 122 - HB3 GLU 425 lone 3 36 - 8 - 3079/6.8=1 QG1 VAL 88 - HB3 GLU 425 lone 3 67 - 4 - QD2 LEU 122 - HB3 GLU 125 lone 3 36 - 8 - QD1 LEU 122 - HB3 GLU 425 lone 3 38 - 7 - QD1 LEU 122 - HB3 GLU 125 lone 3 38 - 7 - QG1 VAL 88 - HB3 GLU 125 lone 3 67 - 4 - QD2 LEU 118 - HB3 GLU 425 lone 2 57 - 4 - QD2 LEU 118 - HB3 GLU 125 lone 2 57 - 4 - QQG VAL 104 - HB3 GLU 425 lone 1 44 - 3 - QQG VAL 104 - HB3 GLU 125 lone 1 44 - 3 - QG1 VAL 77 - HB3 GLU 425 lone 1 71 - 2 - QG1 VAL 77 - HB3 GLU 125 lone 1 71 - 1 - QG2 VAL 77 - HB3 GLU 425 lone 1 66 - 2 - QD2 LEU 86 - HB3 GLU 425 lone 1 70 - 1 - QG2 VAL 77 - HB3 GLU 125 lone 1 66 - 1 - QD2 LEU 86 - HB3 GLU 125 lone 1 70 - 1 - ?HB3 LEU 73 - HB3 GLU 425 lone 1 72 - 1 - ?HB3 LEU 73 - HB3 GLU 125 lone 1 72 - 1 - Peak 3513 from c13no.peaks (0.55, 1.95, 29.70 ppm; 4.69 A): 2 out of 8 assignments used, quality = 0.99: QD1 LEU 96 + HB3 GLN 401 OK 91 99 - 92 - 3331/3.0=20, 2.1/3515=13, 3506/1.8=12, 4092/3.0=12...(37) QD1 LEU 96 + HB3 GLN 101 OK 90 99 - 91 - 3331/3.0=20, 2.1/3515=13, 3506/1.8=12, 4092/2.9=12...(35) ?HB3 LEU 73 - HB3 GLN 401 OK 41 77 - 53 - 4092/3.0=7, 3500/3.0=7, 3506/1.8=7, 1212/4.3=6...(16) ?HB3 LEU 73 - HB3 GLN 101 OK 39 77 - 51 - 4092/2.9=7, 3500/3.0=7, 3506/1.8=6, 1212/4.6=6...(14) QD1 LEU 96 - HB3 GLU 425 OK 11 70 - 16 - 4062/1.8=3, ~4060=3, 2.1/4064=2, ~3507=2 QD1 LEU 96 - HB3 GLU 125 OK 11 70 - 16 - 4062/1.8=3, ~4060=3, 2.1/4064=2, ~3507=2 ?HB3 LEU 73 - HB3 GLU 425 lone 1 49 - 2 - ?HB3 LEU 73 - HB3 GLU 125 lone 1 49 - 2 - Peak 3515 from c13no.peaks (-0.05, 1.95, 29.70 ppm; 5.50 A): 2 out of 4 assignments used, quality = 0.96: QD2 LEU 96 + HB3 GLN 401 OK 80 85 - 94 - ~3331=17, 3507/1.8=17, 1752/3.0=17, 2.1/3513=15...(35) QD2 LEU 96 + HB3 GLN 101 OK 80 85 - 94 - ~3331=17, 3507/1.8=17, 1752/3.0=17, 2.1/3513=15...(35) QD2 LEU 96 - HB3 GLU 425 OK 11 55 - 20 - 4060/1.8=5, ~4062=3, 1748/2.5=2, 2.1/4065=2 QD2 LEU 96 - HB3 GLU 125 OK 11 55 - 19 - 4060/1.8=5, ~4062=3, 1748/2.5=2, 2.1/4065=2 Peak 3516 from c13no.peaks (3.57, 1.95, 29.70 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: HA GLN 101 + HB3 GLN 101 OK 99 99 - 100 - 3.0=100 HA GLN 101 + HB3 GLN 401 OK 85 99 - 86 - 435/1.8=15, 4089/3.0=14, 3508=12, 656/3.0=12...(40) HA GLN 101 - HB3 GLU 425 poor 10 71 - 14 - 435/1.8=2, 3508=2 HA GLN 101 - HB3 GLU 125 poor 10 71 - 13 - 435/1.8=2, 3508=2 Peak 3517 from c13no.peaks (0.90, 2.06, 29.70 ppm; 3.78 A): 6 out of 48 assignments used, quality = 0.99: QG2 ILE 100 + HB2 GLN 101 OK 65 100 - 65 - 6.7=18, ~3460=6, 4.3/3535=6, 1617/6.6=4...(29) QG2 ILE 100 + HB2 GLN 401 OK 65 100 - 65 - ~3460=5, 5.9/435=5, 4.3/3535=5, 1677/4.1=4...(36) QD1 ILE 100 + HB2 GLN 401 OK 55 89 - 62 - 2725=6, 6.1/435=5, ~3460=4, 2.1/3476=4...(34) HB3 LEU 96 + HB2 GLN 401 OK 55 76 - 72 - ~3509=7, ~3339=7, 3.2/3506=7, 3.2/3507=6...(32) HB3 LEU 96 + HB2 GLN 101 OK 54 76 - 72 - ~3509=7, ~3339=7, 3.2/3506=6, 3.2/3507=6...(31) QD1 ILE 100 + HB2 GLN 101 OK 53 89 - 60 - 6.8=17, ~3460=4, 3489/4.1=4, 3501/3.0=4...(27) QQG VAL 104 - HB2 GLN 401 OK 35 71 - 50 - 3597/3.0=7, 2.9/3534=7, 3596/3.0=4, ~3598=4...(19) QQG VAL 104 - HB2 GLN 101 OK 33 71 - 47 - 3597/3.0=7, 2.9/3534=7, 3596/2.9=4, ~3598=4...(18) QG2 VAL 77 - HB2 GLN 401 OK 12 97 - 13 - 2777/3.0=4 QG2 VAL 77 - HB2 GLN 101 OK 12 97 - 12 - 2777/2.9=4 QG1 VAL 77 - HB2 GLN 401 OK 11 99 - 11 - ~2777=2, 2779/3.0=2 QG1 VAL 77 - HB2 GLN 101 OK 10 99 - 10 - ~2777=2, 2779/2.9=2 QG2 ILE 100 - HB2 GLU 425 poor 10 84 - 12 - QG2 ILE 100 - HB2 GLU 125 poor 10 84 - 11 - QD1 ILE 100 - HB2 GLU 425 poor 9 69 - 12 - 2725=1, 2726/2.5=1 QD1 ILE 100 - HB2 GLU 125 poor 8 69 - 12 - 2725=1 QG1 VAL 88 - HB2 GLN 401 lone 8 97 - 8 - 4.3/3535=1 QG1 VAL 88 - HB2 GLN 101 lone 8 97 - 8 - 4.3/3535=1 QD1 LEU 122 - HB2 GLN 401 poor 7 63 - 11 - QD1 LEU 122 - HB2 GLN 101 poor 7 63 - 11 - HB3 LEU 96 - HB2 GLU 425 lone 6 57 - 10 - ~4064=1, 3.2/4060=1, ~4065=1, 3.2/3506=1 QD2 LEU 122 - HB2 GLN 401 lone 6 60 - 9 - HB3 LEU 96 - HB2 GLU 125 lone 6 57 - 10 - ~4064=1, 3.2/4060=1, ~4065=1, 3.2/3506=1 QD2 LEU 122 - HB2 GLN 101 lone 5 60 - 9 - QD2 LEU 118 - HB2 GLN 401 lone 5 87 - 6 - QD2 LEU 118 - HB2 GLN 101 lone 5 87 - 5 - ?HB3 LEU 73 - HB2 GLN 401 lone 4 100 - 4 - ?HB3 LEU 73 - HB2 GLN 101 lone 4 100 - 4 - QD2 LEU 86 - HB2 GLN 401 lone 4 99 - 4 - QG1 VAL 88 - HB2 GLU 425 lone 4 79 - 5 - QG1 VAL 88 - HB2 GLU 125 lone 4 79 - 4 - QD2 LEU 86 - HB2 GLN 101 lone 3 99 - 3 - QD1 LEU 122 - HB2 GLU 125 lone 3 46 - 6 - QD1 LEU 122 - HB2 GLU 425 lone 3 46 - 6 - QD2 LEU 122 - HB2 GLU 125 lone 3 44 - 6 - QD2 LEU 122 - HB2 GLU 425 lone 3 44 - 6 - 3079/6.8=1 QD2 LEU 118 - HB2 GLU 125 lone 3 67 - 4 - QD2 LEU 118 - HB2 GLU 425 lone 3 67 - 4 - QQG VAL 104 - HB2 GLU 425 lone 2 53 - 4 - QQG VAL 104 - HB2 GLU 125 lone 2 53 - 4 - QG1 VAL 77 - HB2 GLU 425 lone 2 83 - 2 - QG1 VAL 77 - HB2 GLU 125 lone 1 83 - 2 - QG2 VAL 77 - HB2 GLU 425 lone 1 78 - 2 - QD2 LEU 86 - HB2 GLU 425 lone 1 82 - 2 - QG2 VAL 77 - HB2 GLU 125 lone 1 78 - 2 - QD2 LEU 86 - HB2 GLU 125 lone 1 82 - 1 - ?HB3 LEU 73 - HB2 GLU 425 lone 1 84 - 1 - ?HB3 LEU 73 - HB2 GLU 125 lone 1 84 - 1 - Peak 3518 from c13no.peaks (4.76, 2.38, 34.43 ppm; 4.46 A): 2 out of 4 assignments used, quality = 0.60: HA PRO 97 + HG2 GLN 401 OK 37 100 - 37 - 483/5.0=6, 6.4/3505=5, 6.0/3337=4, 6.4/3503=4...(12) HA PRO 97 + HG2 GLN 101 OK 36 100 - 36 - 483/5.1=6, 6.4/3505=5, 6.0/3337=4, 6.4/3503=4...(12) HA PRO 97 - QG GLN 405 poor 8 71 - 11 - 3610/5.4=3, 6.4/3505=1, 4.5/403=1, 6.4/3503=1 HA PRO 97 - QG GLN 105 poor 8 71 - 11 - 3610/5.3=3, 6.4/3505=1 Peak 3521 from c13no.peaks (6.92, 3.56, 60.67 ppm; 5.39 A): 2 out of 10 assignments used, quality = 0.96: H LEU 96 + HA GLN 401 OK 81 97 - 84 - 462=24, 4.8/3331=18, 3.8/3509=16, 3.8/3335=14...(25) H LEU 96 + HA GLN 101 OK 81 97 - 84 - 462=24, 4.8/3331=18, 3.8/3509=16, 3.8/3335=14...(25) QD PHE 92 - HA GLN 401 OK 36 99 - 36 - 148/3331=4, 148/3331=4, 153/1752=4, 153/1752=4...(16) QD PHE 92 - HA GLN 101 OK 35 99 - 36 - 148/3331=4, 148/3331=4, 153/1752=4, 153/1752=4...(16) HE22 GLN 59 - HA GLN 101 OK 25 97 - 26 - 4101/3.9=3, 1.7/3523=3, 167/2.9=2, ~165=2...(9) HE22 GLN 59 - HA GLN 401 OK 25 97 - 25 - 4101/3.9=3, 1.7/3523=3, 167/3.0=2, ~165=2...(8) HE22 GLN 107 - HA GLN 401 poor 8 73 - 10 - HE22 GLN 107 - HA GLN 101 poor 8 73 - 10 - H PHE 50 - HA GLN 401 lone 5 60 - 8 - 8.9/1414=4 H PHE 50 - HA GLN 101 lone 5 60 - 8 - 8.9/1414=4 Peak 3522 from c13no.peaks (7.36, 3.56, 60.67 ppm; 4.40 A): 4 out of 10 assignments used, quality = 1.00: H ILE 100 + HA GLN 401 OK 78 99 - 79 - 244=10, 4.0/3460=10, 4.7/471=10, 458/3.6=7...(37) H ILE 100 + HA GLN 101 OK 75 99 - 76 - 6.4=32, 4.0/3460=10, 231/2.9=8, 458/3.6=6...(30) H ARG 103 + HA GLN 101 OK 72 100 - 72 - 6.5=31, 458/3.6=9, 242/4.8=8, 4.7/3526=7...(23) H ARG 103 + HA GLN 401 OK 69 100 - 69 - 244=9, 4.6/485=9, 4.7/3526=7, 458/3.6=7...(28) H TRP 72 - HA GLN 401 OK 17 97 - 17 - 244=2, 7.3/3500=2, 4.5/3526=1, 458/3.6=1 H TRP 72 - HA GLN 101 OK 16 97 - 17 - 244=2, 7.3/3500=2, 4.5/3526=1, 458/3.6=1 QE PHE 47 - HA GLN 401 OK 14 95 - 15 - 458/3.6=1, 3532/3.0=1, 3529/3.0=1 QE PHE 47 - HA GLN 101 OK 13 95 - 14 - 458/3.6=1 HZ2 TRP 72 - HA GLN 401 OK 13 98 - 13 - 193/5.7=1 HZ2 TRP 72 - HA GLN 101 OK 12 98 - 12 - Peak 3523 from c13no.peaks (7.62, 3.56, 60.67 ppm; 5.08 A): 4 out of 14 assignments used, quality = 1.00: HE21 GLN 101 + HA GLN 101 OK 96 100 - 96 - 5.8=68, 3.4/4089=22, 1.7/477=20, 3.4/656=19...(37) HE21 GLN 101 + HA GLN 401 OK 94 100 - 94 - 475=25, 3.4/4089=19, 1.7/477=19, 3.4/656=17...(43) H ALA 95 + HA GLN 401 OK 51 97 - 52 - 4.6/462=14, 6.8/3331=9, 6.8/1752=8, 7.1/3339=7...(13) H ALA 95 + HA GLN 101 OK 51 97 - 52 - 4.6/462=13, 6.8/3331=9, 6.8/1752=8, 7.1/3339=7...(13) HE21 GLN 59 - HA GLN 101 OK 27 99 - 27 - 1.7/3521=3, 165/2.9=2, 4103/3.9=2, 851/5.9=2...(11) HE21 GLN 59 - HA GLN 401 OK 27 99 - 27 - 1.7/3521=3, 165/3.0=2, 4103/3.9=2, 851/5.7=2...(11) H LEU 122 - HA GLN 401 OK 13 81 - 16 - 7.7/1414=2, 1675/5.7=1, 4.6/3526=1, 1327/6.9=1 H LEU 122 - HA GLN 101 OK 13 81 - 16 - 7.7/1414=2, 1675/5.9=1, 4.6/3526=1 H GLY 57 - HA GLN 401 OK 10 99 - 11 - 824/3.9=2, 826/5.0=1 H GLY 57 - HA GLN 101 OK 10 99 - 10 - 824/3.9=2, 826/4.8=1 HE21 GLN 64 - HA GLN 401 lone 5 63 - 8 - 918/5.0=1, 914/3.9=1 HE21 GLN 64 - HA GLN 101 lone 5 63 - 8 - 918/4.8=1, 914/3.9=1 H PHE 47 - HA GLN 401 lone 5 68 - 7 - 7.8/1414=4 H PHE 47 - HA GLN 101 lone 5 68 - 7 - 7.8/1414=4 Peak 3524 from c13no.peaks (8.51, 3.56, 60.67 ppm; 3.76 A): 2 out of 12 assignments used, quality = 1.00: H GLN 101 + HA GLN 101 OK 99 99 - 100 - 2.9=100 H GLN 101 + HA GLN 401 OK 82 99 - 83 - 471=18, 4.1/3516=9, 4.1/435=9, 467/3.6=8...(37) H LEU 89 - HA GLN 401 OK 22 100 - 23 - 471=4, 457/3.6=2, 3531/3.0=2, 3535/3.0=1...(8) H LEU 89 - HA GLN 101 OK 21 100 - 21 - 471=4, 457/3.6=2, 3531/3.0=1, 3535/3.0=1...(8) H LEU 68 - HA GLN 401 OK 17 98 - 17 - 974/3.0=2, 3535/3.0=1, 4105/3.9=1, 457/3.6=1 H LEU 68 - HA GLN 101 OK 16 98 - 17 - 974/3.0=2, 3535/3.0=1, 4105/3.9=1, 457/3.6=1 H ALA 116 - HA GLN 401 OK 14 100 - 14 - 974/3.0=1 H GLN 59 - HA GLN 401 OK 14 93 - 15 - H GLN 59 - HA GLN 101 OK 14 93 - 14 - H ALA 116 - HA GLN 101 OK 13 100 - 13 - 974/3.0=1 H GLY 127 - HA GLN 401 lone 6 93 - 7 - H GLY 127 - HA GLN 101 lone 6 93 - 6 - Peak 3525 from c13no.peaks (8.08, 3.56, 60.67 ppm; 4.49 A): 2 out of 4 assignments used, quality = 1.00: H ALA 102 + HA GLN 101 OK 100 100 - 100 - 3.6=100 H ALA 102 + HA GLN 401 OK 87 100 - 87 - 485=19, 467/3.0=12, 3530/3.0=11, 5.1/4089=11...(33) H GLY 106 - HA GLN 401 OK 37 96 - 39 - 5.2/3597=7, 4.5/516=7, 3530/3.0=3, 7.6/3526=3...(13) H GLY 106 - HA GLN 101 OK 36 96 - 38 - 5.2/3597=7, 4.5/516=6, 3530/3.0=3, 7.6/3526=3...(13) Peak 3526 from c13no.peaks (7.98, 3.56, 60.67 ppm; 4.19 A): 3 out of 12 assignments used, quality = 0.80: H VAL 104 + HA GLN 401 OK 53 90 - 59 - 738=12, 2.9/3597=11, 4.7/516=6, 4.0/3598=5...(25) H VAL 104 + HA GLN 101 OK 52 90 - 58 - 738=12, 2.9/3597=11, 4.7/516=5, 4.0/3598=5...(23) H LEU 73 + HA GLN 401 OK 10 97 - 11 - 3.8/3500=4, 1676/5.7=1 H LEU 73 - HA GLN 101 poor 10 97 - 10 - 3.8/3500=4, 1676/5.9=1 H GLY 121 - HA GLN 401 lone 9 90 - 9 - 4.6/1414=2 H GLY 121 - HA GLN 101 lone 8 90 - 9 - 4.6/1414=2 H GLU 41 - HA GLN 401 lone 7 85 - 8 - 738=1 H GLU 41 - HA GLN 101 lone 7 85 - 8 - 738=1 H ARG 70 - HA GLN 401 lone 5 83 - 6 - H ARG 70 - HA GLN 101 lone 5 83 - 6 - H ARG 124 - HA GLN 401 lone 4 83 - 5 - H ARG 124 - HA GLN 101 lone 4 83 - 5 - Peak 3529 from c13no.peaks (7.36, 1.95, 29.70 ppm; 4.59 A): 4 out of 24 assignments used, quality = 0.98: H ILE 100 + HB3 GLN 101 OK 67 100 - 67 - 6.9=29, 3532/1.8=8, 244/3.0=8, 4.7/3531=7...(17) H ILE 100 + HB3 GLN 401 OK 66 100 - 66 - 3532/1.8=8, 244/3.0=8, 6.4/3516=7, 458/4.3=7...(25) H ARG 103 + HB3 GLN 101 OK 59 99 - 60 - 7.9=20, 4.6/3530=10, 244/3.0=8, 3532/1.8=7...(18) H ARG 103 + HB3 GLN 401 OK 59 99 - 60 - 4.6/3530=9, 244/3.0=7, 3532/1.8=7, 6.5/3516=7...(23) QE PHE 47 - HB3 GLN 401 OK 13 100 - 13 - 3532/1.8=1, 3522/3.0=1, 458/4.3=1 H TRP 72 - HB3 GLN 401 OK 12 87 - 14 - 7.3/3513=2, 244/3.0=2, 3532/1.8=1, 4102/3.0=1 QE PHE 47 - HB3 GLN 101 OK 12 100 - 12 - 3532/1.8=1, 3522/3.0=1 HZ2 TRP 72 - HB3 GLN 401 OK 12 100 - 12 - 3532/1.8=1, 3522/3.0=1 H TRP 72 - HB3 GLN 101 OK 11 87 - 13 - 7.3/3513=2, 244/3.0=2, 3532/1.8=1, 4102/2.9=1 HZ2 TRP 72 - HB3 GLN 101 OK 11 100 - 11 - 3532/1.8=1, 3522/3.0=1 H GLU 67 - HB3 GLN 401 OK 10 73 - 14 - 4.6/974=2, 3532/1.8=1, 950/3.0=1 H GLU 67 - HB3 GLN 101 poor 10 73 - 13 - 4.6/974=2, 3532/1.8=1 H ILE 100 - HB3 GLU 425 lone 4 72 - 6 - H ILE 100 - HB3 GLU 125 lone 4 72 - 5 - H ARG 103 - HB3 GLU 425 lone 3 70 - 5 - H ARG 103 - HB3 GLU 125 lone 3 70 - 4 - QE PHE 47 - HB3 GLU 425 lone 2 71 - 3 - QE PHE 47 - HB3 GLU 125 lone 2 71 - 2 - HZ2 TRP 72 - HB3 GLU 425 lone 1 73 - 2 - HZ2 TRP 72 - HB3 GLU 125 lone 1 73 - 2 - H TRP 72 - HB3 GLU 425 lone 1 57 - 1 - H TRP 72 - HB3 GLU 125 lone 1 57 - 1 - H GLU 67 - HB3 GLU 425 lone 1 46 - 1 - H GLU 67 - HB3 GLU 125 lone 1 46 - 1 - Peak 3530 from c13no.peaks (8.09, 1.95, 29.70 ppm; 4.21 A): 2 out of 12 assignments used, quality = 0.98: H ALA 102 + HB3 GLN 101 OK 91 100 - 91 - 4.6=75, 3533/1.8=17, 4104/2.9=11, 1210/5.8=11...(22) H ALA 102 + HB3 GLN 401 OK 77 100 - 77 - 3533/1.8=14, 3.6/3516=12, 485/3.0=12, 1214=11...(30) H GLY 106 - HB3 GLN 401 OK 21 83 - 25 - 3525/3.0=4, 4104/3.0=3, 3533/1.8=3, 4108/3.0=2...(10) H GLY 106 - HB3 GLN 101 OK 20 83 - 24 - 3525/3.0=4, 4104/2.9=3, 3533/1.8=3, 4108/2.9=2...(11) H ALA 102 - HB3 GLU 425 lone 5 71 - 7 - 3.6/3516=1, 3533/1.8=1 H ALA 102 - HB3 GLU 125 lone 5 71 - 7 - 3.6/3516=1, 3533/1.8=1 H LEU 45 - HB3 GLN 401 lone 1 73 - 2 - H LEU 45 - HB3 GLN 101 lone 1 73 - 2 - H GLY 106 - HB3 GLU 425 lone 1 53 - 1 - H GLY 106 - HB3 GLU 125 lone 1 53 - 1 - H LEU 45 - HB3 GLU 425 lone 1 46 - 1 - H LEU 45 - HB3 GLU 125 lone 1 46 - 1 - Peak 3531 from c13no.peaks (8.51, 1.95, 29.70 ppm; 3.74 A): 2 out of 28 assignments used, quality = 0.95: H GLN 101 + HB3 GLN 101 OK 84 93 - 91 - 4.1=78, 3535/1.8=10, 4105/2.9=7, 4.5/3530=7...(20) H GLN 101 + HB3 GLN 401 OK 69 93 - 74 - 2.9/3516=12, 471/3.0=10, 3535/1.8=8, ~435=7...(31) H LEU 68 - HB3 GLN 401 OK 18 100 - 18 - 974=4, 3535/1.8=2, 4105/3.0=1, 3524/3.0=1 H LEU 89 - HB3 GLN 401 OK 17 100 - 17 - 471/3.0=2, 3535/1.8=2, 4105/3.0=1, 4109/3.0=1 H LEU 68 - HB3 GLN 101 OK 17 100 - 17 - 974=4, 3535/1.8=2, 4105/2.9=1, 3524/3.0=1 H LEU 89 - HB3 GLN 101 OK 15 100 - 15 - 471/3.0=2, 3535/1.8=2, 4105/2.9=1, 4109/2.9=1 H ALA 116 - HB3 GLN 401 OK 13 100 - 13 - 974=2, 3535/1.8=1, 3524/3.0=1, 4105/3.0=1 H ALA 116 - HB3 GLN 101 OK 12 100 - 12 - 974=2, 3535/1.8=1, 3524/3.0=1, 4105/2.9=1 H GLY 127 - HB3 GLU 125 poor 9 51 - 18 - 7.4=13, 7.3/1334=2, 3.9/4069=2, 3535/1.8=1 H GLN 59 - HB3 GLN 401 poor 9 81 - 11 - 3524/3.0=1, 481/4.6=1, 4105/3.0=1, 4109/3.0=1 H GLN 59 - HB3 GLN 101 poor 8 81 - 10 - 481/4.6=1, 3524/3.0=1, 4105/2.9=1, 4109/2.9=1 H GLY 127 - HB3 GLN 401 lone 5 81 - 6 - H GLN 101 - HB3 GLU 425 lone 5 63 - 7 - 2.9/3516=1, ~435=1 H GLN 101 - HB3 GLU 125 lone 5 63 - 7 - 2.9/3516=1 H GLY 127 - HB3 GLN 101 lone 4 81 - 5 - H GLY 127 - HB3 GLU 425 lone 4 51 - 9 - 6.7/1452=2, 587/6.0=1, 7.3/1334=1, 3.9/4069=1 H GLN 59 - HB3 GLU 425 lone 3 51 - 5 - 169/3.0=1 H GLN 59 - HB3 GLU 125 lone 3 51 - 5 - 169/3.0=1 H SER 79 - HB3 GLN 401 lone 2 57 - 3 - 1032/3.0=2 H SER 79 - HB3 GLN 101 lone 2 57 - 3 - 1032/2.9=2 H ALA 116 - HB3 GLU 425 lone 1 71 - 2 - H ALA 116 - HB3 GLU 125 lone 1 71 - 2 - H LEU 89 - HB3 GLU 425 lone 1 72 - 2 - H LEU 89 - HB3 GLU 125 lone 1 72 - 1 - H LEU 68 - HB3 GLU 425 lone 1 72 - 1 - H LEU 68 - HB3 GLU 125 lone 1 72 - 1 - H SER 79 - HB3 GLU 425 lone 1 35 - 2 - H SER 79 - HB3 GLU 125 lone 1 35 - 2 - Peak 3532 from c13no.peaks (7.36, 2.06, 29.70 ppm; 4.07 A): 4 out of 24 assignments used, quality = 0.95: H ILE 100 + HB2 GLN 401 OK 59 100 - 59 - 244/3.0=7, 3529/1.8=6, 458/4.3=5, 231/4.1=5...(28) H ILE 100 + HB2 GLN 101 OK 57 100 - 57 - 6.9=20, 244/3.0=7, 4.7/3535=6, 3529/1.8=6...(18) H ARG 103 + HB2 GLN 101 OK 50 99 - 51 - 7.9=14, 4.6/3533=9, 244/3.0=6, 4.7/3534=5...(14) H ARG 103 + HB2 GLN 401 OK 48 99 - 49 - 4.6/3533=7, 244/3.0=6, 4.7/3534=5, 3529/1.8=5...(17) QE PHE 47 - HB2 GLN 401 lone 10 100 - 10 - 3529/1.8=1 H TRP 72 - HB2 GLN 401 poor 9 87 - 11 - 244/3.0=1, 7.3/3506=1, 3529/1.8=1 HZ2 TRP 72 - HB2 GLN 401 lone 9 100 - 9 - 3529/1.8=1 QE PHE 47 - HB2 GLN 101 lone 9 100 - 9 - 3529/1.8=1 H TRP 72 - HB2 GLN 101 lone 9 87 - 10 - 244/3.0=1, 7.3/3506=1 HZ2 TRP 72 - HB2 GLN 101 lone 8 100 - 8 - H GLU 67 - HB2 GLN 401 poor 8 73 - 10 - 4.6/3535=1 H GLU 67 - HB2 GLN 101 lone 7 73 - 10 - 4.6/3535=1 H ILE 100 - HB2 GLU 425 lone 6 84 - 7 - H ILE 100 - HB2 GLU 125 lone 5 84 - 6 - H ARG 103 - HB2 GLU 425 lone 3 82 - 4 - H ARG 103 - HB2 GLU 125 lone 3 82 - 4 - H TRP 72 - HB2 GLU 425 lone 2 67 - 2 - 7.3/4061=1 H TRP 72 - HB2 GLU 125 lone 2 67 - 2 - 7.3/4061=1 QE PHE 47 - HB2 GLU 425 lone 1 83 - 2 - QE PHE 47 - HB2 GLU 125 lone 1 83 - 2 - HZ2 TRP 72 - HB2 GLU 425 lone 1 84 - 1 - HZ2 TRP 72 - HB2 GLU 125 lone 1 84 - 1 - H GLU 67 - HB2 GLU 425 lone 1 55 - 1 - H GLU 67 - HB2 GLU 125 lone 1 55 - 1 - Peak 3533 from c13no.peaks (8.09, 2.06, 29.70 ppm; 4.04 A): 2 out of 16 assignments used, quality = 0.95: H ALA 102 + HB2 GLN 101 OK 83 96 - 87 - 4.6=66, 3530/1.8=14, 467/4.1=9, 1210/5.8=9...(20) H ALA 102 + HB2 GLN 401 OK 68 96 - 71 - 3530/1.8=12, 3.6/435=11, 485/3.0=11, 467/4.1=8...(28) H GLY 106 - HB2 GLN 401 OK 14 65 - 22 - 3530/1.8=3, 3525/3.0=3, 4104/3.0=2, 7.6/3534=2...(10) H GLY 106 - HB2 GLN 101 OK 14 65 - 21 - 3530/1.8=3, 3525/3.0=3, 4104/2.9=2, 7.6/3534=2...(9) H ALA 102 - HB2 GLU 425 lone 5 77 - 7 - 3.6/435=2 H ALA 102 - HB2 GLU 125 lone 5 77 - 7 - 3.6/435=2 H LEU 62 - HB2 GLN 101 lone 1 68 - 2 - H LEU 62 - HB2 GLN 401 lone 1 68 - 2 - H LEU 45 - HB2 GLN 401 lone 1 89 - 1 - H LEU 45 - HB2 GLN 101 lone 1 89 - 1 - H GLY 106 - HB2 GLU 425 lone 1 49 - 1 - H GLY 106 - HB2 GLU 125 lone 1 49 - 1 - H LEU 45 - HB2 GLU 425 lone 1 69 - 1 - H LEU 45 - HB2 GLU 125 lone 0 69 - 1 - H LEU 62 - HB2 GLU 425 lone 0 51 - 1 - H LEU 62 - HB2 GLU 125 lone 0 51 - 1 - Peak 3534 from c13no.peaks (7.95, 2.06, 29.70 ppm; 4.06 A): 2 out of 28 assignments used, quality = 0.57: H VAL 104 + HB2 GLN 401 OK 35 81 - 43 - 738/3.0=7, ~3597=5, ~3596=3, 728/1.8=3...(18) H VAL 104 + HB2 GLN 101 OK 34 81 - 42 - 738/3.0=7, ~3597=5, ~3596=3, 728/1.8=3...(18) H GLU 41 - HB2 GLN 401 lone 5 87 - 6 - H GLY 128 - HB2 GLU 125 lone 5 83 - 6 - 4.6/4074=2, 3152/6.9=2, 6.8/1059=1 H GLU 41 - HB2 GLN 101 lone 5 87 - 5 - H ALA 115 - HB2 GLN 401 lone 4 100 - 4 - H GLY 128 - HB2 GLU 425 lone 4 83 - 5 - 4.6/4074=1, 6.8/1059=1 H ALA 115 - HB2 GLN 101 lone 4 100 - 4 - H ARG 70 - HB2 GLN 401 lone 3 89 - 4 - H GLU 41 - HB2 GLU 425 lone 3 67 - 5 - H GLY 121 - HB2 GLN 401 lone 3 81 - 4 - H GLU 41 - HB2 GLU 125 lone 3 67 - 5 - H GLY 121 - HB2 GLN 101 lone 3 81 - 4 - H ARG 70 - HB2 GLN 101 lone 3 89 - 3 - H VAL 104 - HB2 GLU 425 lone 2 62 - 4 - H VAL 104 - HB2 GLU 125 lone 2 62 - 4 - H ALA 115 - HB2 GLU 425 lone 2 84 - 2 - H ALA 115 - HB2 GLU 125 lone 2 84 - 2 - H GLY 128 - HB2 GLN 401 lone 1 100 - 1 - H GLY 128 - HB2 GLN 101 lone 1 100 - 1 - H GLN 91 - HB2 GLN 401 lone 1 65 - 2 - H GLN 91 - HB2 GLN 101 lone 1 65 - 2 - H GLY 121 - HB2 GLU 425 lone 1 62 - 1 - H GLY 121 - HB2 GLU 125 lone 1 62 - 1 - H ARG 70 - HB2 GLU 425 lone 1 69 - 1 - H ARG 70 - HB2 GLU 125 lone 1 69 - 1 - H GLN 91 - HB2 GLU 425 lone 0 49 - 1 - H GLN 91 - HB2 GLU 125 lone 0 49 - 1 - Peak 3535 from c13no.peaks (8.52, 2.06, 29.70 ppm; 3.55 A): 6 out of 28 assignments used, quality = 0.91: H GLN 101 + HB2 GLN 101 OK 66 78 - 84 - 4.1=67, 3531/1.8=9, 4.9/437=7, 4.5/3533=6...(19) H GLN 101 + HB2 GLN 401 OK 54 78 - 69 - 2.9/435=10, 471/3.0=8, 3531/1.8=7, ~3516=6...(31) H LEU 68 + HB2 GLN 401 OK 14 99 - 14 - 974/1.8=3, 3524/3.0=1, 4105/3.0=1 H LEU 89 + HB2 GLN 401 OK 14 97 - 14 - 3531/1.8=2, 471/3.0=2, 457/4.3=1, 4105/3.0=1 H LEU 68 + HB2 GLN 101 OK 13 99 - 13 - 974/1.8=3, 3524/3.0=1, 4105/2.9=1 H LEU 89 + HB2 GLN 101 OK 12 97 - 13 - 471/3.0=2, 3531/1.8=2, 4105/2.9=1 H ALA 116 - HB2 GLN 401 lone 9 95 - 10 - 974/1.8=1 H ALA 116 - HB2 GLN 101 lone 9 95 - 9 - 974/1.8=1 H GLY 127 - HB2 GLU 125 poor 7 44 - 17 - 7.4=11, 3.6/1059=3, 3.9/585=2 H GLN 59 - HB2 GLN 401 lone 5 60 - 9 - H GLN 59 - HB2 GLN 101 lone 5 60 - 9 - H GLN 101 - HB2 GLU 425 lone 5 59 - 8 - 2.9/435=1 H GLN 101 - HB2 GLU 125 lone 5 59 - 8 - 2.9/435=1 H GLY 127 - HB2 GLU 425 lone 4 44 - 10 - 3.6/1059=2, 3.9/585=2, 6.7/1457=1, 7.3/4072=1 H GLY 127 - HB2 GLN 401 lone 3 60 - 5 - H GLY 127 - HB2 GLN 101 lone 3 60 - 5 - H SER 79 - HB2 GLN 401 lone 3 78 - 4 - 1032/3.0=2 H SER 79 - HB2 GLN 101 lone 3 78 - 3 - 1032/2.9=2 H GLN 59 - HB2 GLU 425 lone 2 44 - 5 - 3.6/1457=1 H GLN 59 - HB2 GLU 125 lone 2 44 - 4 - 3.6/1457=1 H SER 79 - HB2 GLU 425 lone 1 59 - 2 - H SER 79 - HB2 GLU 125 lone 1 59 - 2 - H LEU 89 - HB2 GLU 425 lone 1 78 - 2 - H ALA 116 - HB2 GLU 425 lone 1 75 - 2 - H ALA 116 - HB2 GLU 125 lone 1 75 - 2 - H LEU 89 - HB2 GLU 125 lone 1 78 - 2 - H LEU 68 - HB2 GLU 425 lone 1 83 - 1 - H LEU 68 - HB2 GLU 125 lone 1 83 - 1 - Peak 3536 from c13no.peaks (7.36, 4.18, 58.27 ppm; 3.50 A): 2 out of 24 assignments used, quality = 1.00: H ARG 103 + HA ARG 103 OK 100 100 - 100 - 3.0=100 H ARG 103 + HA ARG 403 OK 49 100 - 49 - 3.7/3558=5, 3568/3.0=5, 486/3.6=4, 4.0/446=4...(26) H ILE 100 - HA ARG 403 OK 33 100 - 33 - 3568/3.0=4, 486/3.6=3, 3566/3.0=3, 242/4.9=2...(16) H ILE 100 - HA ARG 103 OK 30 100 - 31 - 3568/3.0=4, 486/3.6=3, 3566/3.0=3, 239=2...(16) HZ2 TRP 72 - HA LEU 86 OK 27 67 - 40 - 194/3.6=9, 191/2.9=6, 121/5.4=4, 193/3.6=3...(14) HZ2 TRP 72 - HA LEU 386 OK 26 67 - 40 - 194/3.8=9, 191/3.0=6, 121/5.4=4, 193/3.8=3...(14) QE PHE 47 - HA LEU 86 OK 13 63 - 20 - 315/2.9=3, 314/5.6=2, 316/7.9=2, 3081/3.6=2...(10) QE PHE 47 - HA LEU 386 OK 13 63 - 20 - 315/3.0=3, 314/6.0=2, 316/7.8=2, 3081/3.8=2...(10) QE PHE 47 - HA ARG 403 OK 11 97 - 11 - 313/3.0=1, 98/3.6=1, 3568/3.0=1 QE PHE 47 - HA ARG 103 OK 11 97 - 11 - 313/3.0=1, 98/3.6=1, 3568/3.0=1 H ARG 103 - HA LEU 86 poor 9 69 - 13 - 4.0/446=1, 4.0/3541=1, 3081/3.6=1 H TRP 72 - HA ARG 403 lone 9 96 - 10 - 4.6/220=1 H ARG 103 - HA LEU 386 poor 9 69 - 13 - 4.0/446=1, 4.0/3541=1 H TRP 72 - HA ARG 103 lone 9 96 - 9 - 4.6/220=1 HZ2 TRP 72 - HA ARG 403 lone 8 99 - 8 - HZ2 TRP 72 - HA ARG 103 lone 7 99 - 7 - H TRP 72 - HA LEU 386 lone 4 62 - 7 - 3081/3.8=2 H TRP 72 - HA LEU 86 lone 4 62 - 7 - 3081/3.6=2 H GLU 67 - HA ARG 403 lone 3 57 - 5 - H ILE 100 - HA LEU 386 lone 3 68 - 5 - H ILE 100 - HA LEU 86 lone 3 68 - 4 - H GLU 67 - HA ARG 103 lone 3 57 - 5 - H GLU 67 - HA LEU 386 lone 2 33 - 7 - 215=1 H GLU 67 - HA LEU 86 lone 2 33 - 7 - 215=1 Peak 3537 from c13no.peaks (7.97, 4.18, 58.27 ppm; 4.17 A): 2 out of 28 assignments used, quality = 0.99: H VAL 104 + HA ARG 103 OK 99 99 - 100 - 3.6=100 H VAL 104 + HA ARG 403 OK 63 99 - 64 - 739=7, 3569/3.0=7, 486/2.9=6, 3582/4.7=6...(26) H ARG 70 - HA ARG 403 OK 16 96 - 17 - 196=3, 3569/3.0=2, 4.6/220=2, 195/2.9=1...(8) H ARG 70 - HA ARG 103 OK 16 96 - 16 - 196=3, 3569/3.0=2, 4.6/220=2, 195/3.0=1...(7) H LEU 73 - HA ARG 403 OK 15 87 - 17 - 315/2.9=2, 3569/3.0=2, 3.0/445=1, 3567/3.0=1 H LEU 73 - HA ARG 103 OK 15 87 - 17 - 315/3.0=2, 3569/3.0=2, 3.0/445=1, 3567/3.0=1 H GLY 121 - HA ARG 403 OK 14 99 - 14 - 619=3, 3569/3.0=1, 3567/3.0=1, 3582/4.7=1 H GLY 121 - HA ARG 103 OK 14 99 - 14 - 619=3, 3569/3.0=1, 3567/3.0=1, 3582/4.9=1 H VAL 104 - HA LEU 86 poor 9 66 - 13 - 4.3/446=2, 4.3/3541=1, 739=1 H VAL 104 - HA LEU 386 poor 9 66 - 13 - 4.3/446=2, 4.3/3541=1, 739=1 H GLU 41 - HA ARG 403 lone 8 97 - 8 - H GLU 41 - HA ARG 103 lone 8 97 - 8 - H ARG 70 - HA LEU 86 poor 7 62 - 11 - 196=2, 992/7.9=2, 4.6/220=1, 990/8.3=1 H ARG 70 - HA LEU 386 poor 7 62 - 11 - 196=2, 992/7.8=2, 4.6/220=1 H LEU 73 - HA LEU 86 poor 6 54 - 11 - 4.7/1785=3, 3.0/445=2, 3079/3.6=1 H LEU 73 - HA LEU 386 poor 6 54 - 11 - 4.7/1785=3, 3.0/445=2, 3079/3.8=1 H ARG 124 - HA ARG 403 lone 4 63 - 7 - H ARG 124 - HA ARG 103 lone 4 63 - 7 - H GLY 121 - HA LEU 386 lone 3 66 - 4 - H ALA 115 - HA ARG 403 lone 3 65 - 4 - H GLY 121 - HA LEU 86 lone 3 66 - 4 - H GLU 41 - HA LEU 86 lone 2 63 - 4 - H ALA 115 - HA ARG 103 lone 2 65 - 4 - H GLU 41 - HA LEU 386 lone 2 63 - 4 - H ALA 115 - HA LEU 386 lone 2 38 - 6 - H ALA 115 - HA LEU 86 lone 2 38 - 6 - H ARG 124 - HA LEU 86 lone 1 36 - 3 - H ARG 124 - HA LEU 386 lone 1 36 - 3 - 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): 2 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): 2 out of 48 assignments used, quality = 1.00: HA ARG 103 + HB3 ARG 103 OK 100 100 - 100 - 3.0=100 HA ARG 103 + HB3 ARG 403 OK 51 100 - 52 - 444=8, 446/1.8=7, 3544/3.0=5, 3552/3.3=4...(24) HA PRO 98 - HB3 ARG 103 OK 18 81 - 23 - 3448/5.5=3, 446/1.8=3, 3437/6.3=2, 3552/3.3=2...(10) HA PRO 98 - HB3 ARG 403 OK 18 81 - 22 - 3448/5.7=3, 446/1.8=3, 3437/6.5=2, 3552/3.3=2...(10) HA LEU 86 - HB3 ARG 103 OK 17 99 - 17 - 446/1.8=2, 444=2, 3544/3.0=1, 3552/3.3=1...(6) HA LEU 86 - HB3 ARG 403 OK 16 99 - 16 - 446/1.8=2, 444=2, 3544/3.0=1, 3552/3.3=1 HA LEU 118 - HB3 ARG 403 OK 15 97 - 15 - 528=2, 446/1.8=2, 1857/4.2=1 HA LEU 118 - HB3 ARG 103 OK 14 97 - 15 - 528=2, 446/1.8=2, 1857/4.3=1 HA GLU 76 - HB3 ARG 403 lone 4 97 - 4 - HA GLU 76 - HB3 ARG 103 lone 4 97 - 4 - HA ARG 103 - QB ARG 346 lone 3 62 - 5 - HA ARG 103 - QB ARG 46 lone 3 62 - 5 - HA LEU 86 - QB ARG 46 lone 2 59 - 4 - HA LEU 86 - QB ARG 346 lone 2 59 - 4 - HA GLU 67 - HB3 ARG 403 lone 1 57 - 2 - HA GLU 67 - HB3 ARG 103 lone 1 57 - 2 - HA3 GLY 57 - HB3 ARG 403 lone 1 68 - 2 - HA3 GLY 57 - HB3 ARG 103 lone 1 68 - 2 - HA2 GLY 39 - HB3 ARG 103 lone 1 60 - 2 - HA2 GLY 39 - HB3 ARG 403 lone 1 60 - 2 - HA ARG 103 - HB2 ARG 424 lone 1 46 - 2 - HA LEU 118 - QB ARG 346 lone 1 57 - 2 - HA LEU 118 - QB ARG 46 lone 1 57 - 2 - HA ARG 103 - HB2 ARG 124 lone 1 46 - 2 - HA GLU 76 - HB2 ARG 424 lone 1 41 - 2 - HA GLU 76 - HB2 ARG 124 lone 1 41 - 2 - HA LEU 86 - HB2 ARG 424 lone 1 43 - 1 - HA PRO 98 - QB ARG 346 lone 1 43 - 1 - HA PRO 98 - QB ARG 46 lone 1 43 - 1 - HA LEU 86 - HB2 ARG 124 lone 1 43 - 1 - HA GLU 76 - QB ARG 346 lone 0 56 - 1 - HA GLU 76 - QB ARG 46 lone 0 56 - 1 - HA GLU 67 - QB ARG 346 lone 0 29 - 1 - HA GLU 67 - QB ARG 46 lone 0 29 - 1 - HA LEU 118 - HB2 ARG 424 lone 0 42 - 1 - HA3 GLY 57 - QB ARG 346 lone 0 35 - 1 - HA3 GLY 57 - QB ARG 46 lone 0 35 - 1 - HA LEU 118 - HB2 ARG 124 lone 0 42 - 1 - HA2 GLY 39 - QB ARG 346 lone 0 30 - 1 - HA2 GLY 39 - QB ARG 46 lone 0 30 - 1 - HA3 GLY 57 - HB2 ARG 424 lone 0 25 - 1 - HA3 GLY 57 - HB2 ARG 124 lone 0 25 - 1 - HA PRO 98 - HB2 ARG 424 lone 0 31 - 0 - HA PRO 98 - HB2 ARG 124 lone 0 31 - 0 - HA2 GLY 39 - HB2 ARG 424 lone 0 22 - 0 - HA2 GLY 39 - HB2 ARG 124 lone 0 22 - 0 - HA GLU 67 - HB2 ARG 424 lone 0 20 - 0 - HA GLU 67 - HB2 ARG 124 lone 0 20 - 0 - Peak 3543 from c13no.peaks (0.89, 2.00, 31.19 ppm; 3.32 A): 6 out of 22 assignments used, quality = 0.93: QQG VAL 104 + HB2 ARG 103 OK 55 90 - 61 - 4.8=33, 2.9/3569=8, 5.7/448=5, 3556/1.8=4...(17) QQG VAL 104 + HB2 ARG 403 OK 37 90 - 41 - 2.9/3569=4, 3582/4.2=4, 3578/3.0=3, 3.6/1217=3...(24) QG2 ILE 100 + HB2 ARG 403 OK 32 96 - 34 - 2.1/448=4, 1676/4.2=3, 1614/3.3=2, 4.0/3568=2...(13) QG2 ILE 100 + HB2 ARG 103 OK 31 96 - 33 - 2.1/448=4, 1676/4.3=3, 3546/3.3=2, 4.0/3568=2...(13) QD1 ILE 100 + HB2 ARG 403 OK 27 99 - 27 - 2728/3.3=3, 3.2/448=3, 3488/4.0=2, 3556/1.8=2...(9) QD1 ILE 100 + HB2 ARG 103 OK 25 99 - 26 - 2728/3.3=3, 3.2/448=3, 3556/1.8=2, 3488/4.0=2...(9) QD2 LEU 86 - HB2 ARG 103 OK 18 100 - 18 - 2.1/448=2, 827/3.0=2, 3556/1.8=1, 3.6/446=1...(6) QD2 LEU 86 - HB2 ARG 403 OK 18 100 - 18 - 2.1/448=2, 827/3.0=2, 3556/1.8=1, 3.6/446=1 QD1 LEU 122 - HB2 ARG 403 OK 18 85 - 21 - 4007/3.3=3, 3994/4.0=2, 3556/1.8=2, 3.1/448=1...(6) QD1 LEU 122 - HB2 ARG 103 OK 17 85 - 20 - 4007/3.3=3, 3994/4.0=2, 3556/1.8=2, 3.1/448=1...(6) QD2 LEU 122 - HB2 ARG 403 OK 15 83 - 18 - ~4007=2, 4008/3.3=2, 3556/1.8=1, 3.1/448=1...(6) QD2 LEU 122 - HB2 ARG 103 OK 14 83 - 17 - ~4007=2, 4008/3.3=2, 3556/1.8=1, 3.1/448=1...(6) QD2 LEU 118 - HB2 ARG 403 poor 7 65 - 11 - 887/3.0=1 QD2 LEU 118 - HB2 ARG 103 poor 7 65 - 11 - 887/3.0=1 QG2 VAL 77 - HB2 ARG 403 lone 7 100 - 7 - QG2 VAL 77 - HB2 ARG 103 lone 7 100 - 6 - QG1 VAL 77 - HB2 ARG 403 lone 5 92 - 6 - QG1 VAL 77 - HB2 ARG 103 lone 5 92 - 6 - ?HB3 LEU 73 - HB2 ARG 403 lone 4 100 - 4 - ?HB3 LEU 73 - HB2 ARG 103 lone 4 100 - 4 - QG1 VAL 88 - HB2 ARG 403 lone 3 85 - 3 - QG1 VAL 88 - HB2 ARG 103 lone 3 85 - 3 - Peak 3544 from c13no.peaks (4.18, 1.74, 27.63 ppm; 3.45 A): 2 out of 32 assignments used, quality = 0.92: HA ARG 103 + HG3 ARG 103 OK 87 100 - 87 - 3.8=77, 3552/2.5=8, ~448=8, 3545/1.8=8...(15) HA ARG 103 + HG3 ARG 403 OK 39 100 - 39 - 446/3.0=5, 3541/3.0=4, 3552/2.5=4, 3545/1.8=4...(18) HA PRO 98 - HG3 ARG 403 OK 14 81 - 18 - 3552/2.5=2, 3448/6.4=2, 446/3.0=2, 3541/3.0=2...(9) HA PRO 98 - HG3 ARG 103 OK 13 81 - 16 - 3552/2.5=2, 3448/6.5=2, 446/3.0=2, 3541/3.0=2...(8) HA LEU 86 - HG3 ARG 103 OK 12 99 - 12 - 446/3.0=2, 3541/3.0=1, 3552/2.5=1, 3545/1.8=1 HA LEU 86 - HG3 ARG 403 OK 11 99 - 12 - 446/3.0=2, 3541/3.0=1, 3552/2.5=1, 3545/1.8=1 HA LEU 118 - HG3 ARG 423 lone 8 94 - 9 - 2.9/4043=1, ~4041=1, 8.3/4032=1 HA LEU 118 - HG3 ARG 403 lone 8 97 - 9 - 3541/3.0=1, 446/3.0=1 HA LEU 118 - HG3 ARG 123 lone 8 94 - 9 - 2.9/4043=1, ~4041=1, 8.3/4032=1 HA LEU 118 - HG3 ARG 103 lone 8 97 - 8 - 3541/3.0=1, 446/3.0=1 HA ARG 103 - HG3 ARG 423 lone 5 98 - 5 - HA ARG 103 - HG3 ARG 123 lone 5 98 - 5 - HA LEU 86 - HG3 ARG 123 lone 4 96 - 4 - HA LEU 86 - HG3 ARG 423 lone 4 96 - 4 - HA GLU 76 - HG3 ARG 423 lone 3 93 - 4 - HA GLU 76 - HG3 ARG 123 lone 3 93 - 3 - HA GLU 76 - HG3 ARG 403 lone 3 97 - 3 - HA GLU 76 - HG3 ARG 103 lone 3 97 - 3 - HA PRO 98 - HG3 ARG 423 lone 1 76 - 2 - HA PRO 98 - HG3 ARG 123 lone 1 76 - 2 - HA GLU 67 - HG3 ARG 403 lone 1 57 - 2 - HA GLU 67 - HG3 ARG 103 lone 1 57 - 2 - HA3 GLY 57 - HG3 ARG 403 lone 1 68 - 1 - HA3 GLY 57 - HG3 ARG 103 lone 1 68 - 1 - HA2 GLY 39 - HG3 ARG 403 lone 1 60 - 1 - HA2 GLY 39 - HG3 ARG 103 lone 1 60 - 1 - HA3 GLY 57 - HG3 ARG 423 lone 0 64 - 1 - HA3 GLY 57 - HG3 ARG 123 lone 0 64 - 1 - HA GLU 67 - HG3 ARG 123 lone 0 54 - 1 - HA GLU 67 - HG3 ARG 423 lone 0 54 - 1 - HA2 GLY 39 - HG3 ARG 423 lone 0 56 - 0 - HA2 GLY 39 - HG3 ARG 123 lone 0 56 - 0 - Peak 3545 from c13no.peaks (4.18, 1.83, 27.63 ppm; 3.48 A): 3 out of 48 assignments used, quality = 0.98: HA ARG 103 + HG2 ARG 103 OK 90 100 - 90 - 3.8=79, 3.0/448=16, 3544/1.8=13, 3552/2.5=8...(15) HA LEU 86 + HG LEU 86 OK 57 62 - 92 - 3.6=87, 827/2.1=11, ~1099=6, 2.9/342=6...(11) HA LEU 86 + HG LEU 386 OK 45 62 - 73 - 827/2.1=10, 338/2.1=9, 821/3.0=6, ~1099=6...(31) HA ARG 103 - HG2 ARG 403 OK 41 100 - 42 - 3544/1.8=6, 446/3.0=5, 3541/3.0=5, 3552/2.5=4...(17) HA PRO 98 - HG2 ARG 403 OK 15 81 - 18 - 3552/2.5=2, 3448/6.4=2, 3544/1.8=2, 446/3.0=2...(9) HA PRO 98 - HG2 ARG 103 OK 14 81 - 17 - 3552/2.5=2, 3448/6.5=2, 446/3.0=2, 3544/1.8=2...(8) HA LEU 86 - HG2 ARG 103 OK 12 99 - 12 - 446/3.0=2, 3544/1.8=2, 3541/3.0=1, 3552/2.5=1 HA LEU 86 - HG2 ARG 403 OK 12 99 - 12 - 3544/1.8=2, 446/3.0=2, 3541/3.0=1, 3552/2.5=1 HA ARG 103 - HG LEU 86 OK 11 65 - 16 - 827/2.1=2, 3557/2.9=2, 825/2.1=2, 340/2.9=2 HA ARG 103 - HG LEU 386 OK 10 65 - 16 - 827/2.1=2, 825/2.1=2, 3557/3.0=2, 340/3.0=1 HA LEU 118 - HG2 ARG 403 lone 9 97 - 9 - 3541/3.0=1, 3544/1.8=1, 446/3.0=1 HA LEU 118 - HG2 ARG 123 lone 8 92 - 9 - ~4041=1, 2.9/4044=1, 3544/1.8=1, 8.3/4035=1 HA LEU 118 - HG2 ARG 423 lone 8 92 - 9 - ~4041=1, 2.9/4044=1, 3544/1.8=1, 8.3/4035=1 HA LEU 118 - HG2 ARG 103 lone 8 97 - 8 - 3541/3.0=1, 3544/1.8=1, 446/3.0=1 HA ARG 103 - HG2 ARG 423 lone 5 97 - 6 - HA ARG 103 - HG2 ARG 123 lone 5 97 - 5 - HA GLU 76 - HG LEU 86 lone 4 60 - 8 - 827/2.1=1, 825/2.1=1, 340/2.9=1 HA LEU 86 - HG2 ARG 123 lone 4 94 - 4 - HA GLU 76 - HG LEU 386 lone 4 60 - 7 - 827/2.1=1, 825/2.1=1 HA LEU 86 - HG2 ARG 423 lone 4 94 - 4 - HA LEU 118 - HG LEU 86 lone 3 61 - 6 - HA LEU 118 - HG LEU 386 lone 3 61 - 6 - HA GLU 76 - HG2 ARG 403 lone 3 97 - 3 - HA GLU 76 - HG2 ARG 423 lone 3 91 - 3 - HA GLU 76 - HG2 ARG 123 lone 3 91 - 3 - HA GLU 76 - HG2 ARG 103 lone 3 97 - 3 - HA GLU 67 - HG LEU 86 lone 2 31 - 6 - HA GLU 67 - HG LEU 386 lone 2 31 - 6 - HA PRO 98 - HG2 ARG 423 lone 1 74 - 2 - HA PRO 98 - HG2 ARG 123 lone 1 74 - 2 - HA GLU 67 - HG2 ARG 403 lone 1 57 - 2 - HA GLU 67 - HG2 ARG 103 lone 1 57 - 2 - HA3 GLY 57 - HG2 ARG 403 lone 1 68 - 1 - HA3 GLY 57 - HG2 ARG 103 lone 1 68 - 1 - HA PRO 98 - HG LEU 386 lone 1 46 - 2 - HA PRO 98 - HG LEU 86 lone 1 46 - 2 - HA2 GLY 39 - HG2 ARG 403 lone 1 60 - 1 - HA2 GLY 39 - HG2 ARG 103 lone 1 60 - 1 - HA2 GLY 39 - HG LEU 86 lone 1 32 - 2 - HA3 GLY 57 - HG2 ARG 423 lone 1 62 - 1 - HA3 GLY 57 - HG2 ARG 123 lone 1 62 - 1 - HA2 GLY 39 - HG LEU 386 lone 1 32 - 2 - HA3 GLY 57 - HG LEU 86 lone 0 37 - 1 - HA3 GLY 57 - HG LEU 386 lone 0 37 - 1 - HA GLU 67 - HG2 ARG 123 lone 0 52 - 1 - HA GLU 67 - HG2 ARG 423 lone 0 52 - 1 - HA2 GLY 39 - HG2 ARG 423 lone 0 54 - 0 - HA2 GLY 39 - HG2 ARG 123 lone 0 54 - 0 - Peak 3546 from c13no.peaks (0.89, 3.24, 43.81 ppm; 3.16 A): 11 out of 48 assignments used, quality = 0.92: QG2 ILE 100 + QD ARG 403 OK 33 100 - 33 - 3.2/3551=4, 1614=3, 3.0/2728=3, 2.1/3459=2...(14) QG2 ILE 100 + QD ARG 103 OK 33 100 - 33 - 3.2/3551=4, 1614=3, 3.0/2728=3, 2.1/3459=2...(14) QQG VAL 104 + QD ARG 103 OK 27 73 - 37 - 6.1=14, 2.9/3561=4, 4.9/3552=3, 3543/3.3=3...(12) QD1 ILE 100 + QD ARG 403 OK 25 90 - 27 - 2728=4, 4.2/3551=3, 3.0/1614=2, 3.2/3459=2...(11) QD1 ILE 100 + QD ARG 103 OK 24 90 - 27 - 2728=4, 4.2/3551=3, 3.0/1614=2, 3.2/3459=2...(11) QQG VAL 104 + QD ARG 403 OK 20 73 - 27 - 2.9/3561=3, 3543/3.3=2, 4.8/449=2, 4.9/3552=2...(13) QD2 LEU 86 + QD ARG 103 OK 13 99 - 13 - 2.1/3061=2, 4008=1, 3543/3.3=1 QD2 LEU 86 + QD ARG 403 OK 13 99 - 13 - 2.1/3061=2, 4008=1, 3543/3.3=1 QD1 LEU 122 + QD ARG 403 OK 11 65 - 17 - 4007=3, 2.1/4008=3, 2.1/1967=1, 3543/3.3=1 QD1 LEU 122 + QD ARG 103 OK 11 65 - 16 - 4007=3, 2.1/4008=3, 2.1/1967=1, 3994/5.1=1 QD2 LEU 122 + QD ARG 403 OK 10 63 - 16 - 2.1/4007=5, 4008=2, 2.1/1967=1 QD2 LEU 122 - QD ARG 103 poor 10 63 - 16 - 2.1/4007=5, 4008=2, 2.1/1967=1 HB3 LEU 96 - QD ARG 403 lone 6 73 - 9 - 3.2/3327=1, 3.2/3325=1 HB3 LEU 96 - QD ARG 103 lone 6 73 - 9 - 3.2/3327=1, 3.2/3325=1 QD2 LEU 118 - QD ARG 103 lone 5 85 - 6 - QD2 LEU 118 - QD ARG 403 lone 5 85 - 6 - QG2 VAL 77 - QD ARG 403 lone 4 97 - 4 - QG2 VAL 77 - QD ARG 103 lone 4 97 - 4 - QG1 VAL 77 - QD ARG 403 lone 4 99 - 3 - QG1 VAL 77 - QD ARG 103 lone 4 99 - 3 - QD1 LEU 122 - QD ARG 46 lone 3 61 - 5 - 4007=1 QD1 LEU 122 - QD ARG 346 lone 3 61 - 5 - 4007=1 ?HB3 LEU 73 - QD ARG 103 lone 3 100 - 3 - ?HB3 LEU 73 - QD ARG 403 lone 3 100 - 3 - QD2 LEU 122 - QD ARG 46 lone 3 58 - 5 - 2.1/4007=1 QD2 LEU 122 - QD ARG 346 lone 3 58 - 5 - 2.1/4007=1 QG1 VAL 88 - QD ARG 103 lone 3 97 - 3 - QG1 VAL 88 - QD ARG 403 lone 3 97 - 3 - QG1 VAL 88 - QD ARG 346 lone 2 92 - 3 - 2761/7.2=2 QG2 ILE 100 - QD ARG 346 lone 2 97 - 2 - QG2 ILE 100 - QD ARG 46 lone 2 97 - 2 - QG1 VAL 88 - QD ARG 46 lone 2 92 - 2 - 2761/7.6=1 QD2 LEU 86 - QD ARG 46 lone 2 96 - 2 - QD2 LEU 86 - QD ARG 346 lone 2 96 - 2 - QQG VAL 104 - QD ARG 346 lone 2 68 - 3 - QQG VAL 104 - QD ARG 46 lone 2 68 - 3 - QG2 VAL 77 - QD ARG 346 lone 2 93 - 2 - QG2 VAL 77 - QD ARG 46 lone 2 93 - 2 - QD1 ILE 100 - QD ARG 346 lone 2 85 - 2 - QD1 ILE 100 - QD ARG 46 lone 2 85 - 2 - QG1 VAL 77 - QD ARG 346 lone 1 95 - 1 - HB3 LEU 96 - QD ARG 346 lone 1 68 - 2 - HB3 LEU 96 - QD ARG 46 lone 1 68 - 2 - QG1 VAL 77 - QD ARG 46 lone 1 95 - 1 - QD2 LEU 118 - QD ARG 346 lone 1 80 - 1 - QD2 LEU 118 - QD ARG 46 lone 1 80 - 1 - ?HB3 LEU 73 - QD ARG 346 lone 0 97 - 0 - ?HB3 LEU 73 - QD ARG 46 lone 0 97 - 0 - Peak 3547 from c13no.peaks (3.25, 1.83, 27.63 ppm; 3.32 A): 1 out of 54 assignments used, quality = 0.99: QD ARG 103 + HG2 ARG 103 OK 99 99 - 100 - 2.5=100 QD ARG 103 - HG2 ARG 403 OK 28 99 - 28 - 449/3.0=4, 3550/1.8=4, 3.3/448=4, 3552/3.6=3...(13) HA LEU 73 - HG LEU 386 OK 11 53 - 21 - 2650/2.1=11, 4008/2.1=2, 4.0/3066=2, ~3079=1 HA LEU 73 - HG LEU 86 OK 11 53 - 21 - 2650/2.1=11, 4008/2.1=2, 4.0/3066=2, ~3079=1 QD ARG 124 - HG2 ARG 123 poor 9 52 - 17 - 8.7=6, 4051/7.9=2, 1247/6.9=1, 5.3/1338=1...(9) HD3 PRO 97 - HG2 ARG 403 lone 9 92 - 10 - 3550/1.8=1 HA LEU 73 - HG2 ARG 403 lone 9 90 - 9 - 449/3.0=1, 3550/1.8=1 HD3 PRO 97 - HG2 ARG 103 lone 8 92 - 9 - 3550/1.8=1 HA LEU 73 - HG2 ARG 103 lone 8 90 - 9 - 449/3.0=1, 3550/1.8=1 QD ARG 103 - HG LEU 86 poor 8 63 - 13 - 4008/2.1=2, 3061/2.1=2, 3.3/448=1 QD ARG 103 - HG LEU 386 poor 8 63 - 12 - 4008/2.1=2, 3061/2.1=2, 3.3/448=1 QD ARG 124 - HG2 ARG 423 poor 7 52 - 14 - 1247/6.5=1, 4051/7.5=1, 2.1/4054=1, 7.9/1228=1 QD ARG 103 - HG2 ARG 123 lone 6 94 - 7 - QD ARG 103 - HG2 ARG 423 lone 6 94 - 7 - HD2 ARG 70 - HG2 ARG 403 lone 5 76 - 7 - QD ARG 46 - HG2 ARG 403 lone 5 100 - 5 - HD2 ARG 70 - HG2 ARG 103 lone 5 76 - 6 - QD ARG 46 - HG2 ARG 103 lone 5 100 - 5 - HA LEU 73 - HG2 ARG 423 lone 3 84 - 4 - HA LEU 73 - HG2 ARG 123 lone 3 84 - 4 - HD2 ARG 108 - HG2 ARG 403 lone 3 83 - 4 - HD2 ARG 108 - HG2 ARG 103 lone 3 83 - 4 - HB2 PHE 50 - HG2 ARG 403 lone 3 99 - 3 - HB2 PHE 50 - HG2 ARG 103 lone 2 99 - 2 - HD2 ARG 108 - HG2 ARG 123 lone 2 76 - 3 - HD2 ARG 108 - HG2 ARG 423 lone 2 76 - 3 - HD3 PRO 97 - HG2 ARG 123 lone 2 86 - 3 - HD3 PRO 97 - HG2 ARG 423 lone 2 86 - 3 - HD3 PRO 97 - HG LEU 386 lone 2 55 - 4 - HD3 PRO 97 - HG LEU 86 lone 2 55 - 4 - HD2 ARG 70 - HG LEU 86 lone 2 42 - 4 - HD2 ARG 70 - HG LEU 386 lone 2 42 - 4 - HD2 ARG 108 - HG LEU 386 lone 1 47 - 3 - HD2 ARG 108 - HG LEU 86 lone 1 47 - 3 - QD ARG 46 - HG LEU 386 lone 1 65 - 2 - QD ARG 46 - HG LEU 86 lone 1 65 - 2 - QD ARG 46 - HG2 ARG 123 lone 1 96 - 1 - QD ARG 46 - HG2 ARG 423 lone 1 96 - 1 - QD ARG 124 - HG2 ARG 403 lone 1 57 - 2 - HB2 PHE 47 - HG2 ARG 403 lone 1 78 - 1 - HB2 PHE 47 - HG LEU 86 lone 1 44 - 3 - HD2 ARG 70 - HG2 ARG 423 lone 1 70 - 2 - QD ARG 124 - HG2 ARG 103 lone 1 57 - 2 - HB2 PHE 47 - HG LEU 386 lone 1 44 - 3 - HD2 ARG 70 - HG2 ARG 123 lone 1 70 - 2 - HB2 PHE 47 - HG2 ARG 103 lone 1 78 - 1 - HB2 PHE 50 - HG LEU 386 lone 1 62 - 1 - HB2 PHE 50 - HG LEU 86 lone 1 62 - 1 - HB2 PHE 50 - HG2 ARG 123 lone 1 94 - 1 - HB2 PHE 50 - HG2 ARG 423 lone 1 94 - 1 - QD ARG 124 - HG LEU 386 lone 1 31 - 2 - QD ARG 124 - HG LEU 86 lone 1 31 - 2 - HB2 PHE 47 - HG2 ARG 123 lone 0 72 - 1 - HB2 PHE 47 - HG2 ARG 423 lone 0 72 - 1 - Peak 3548 from c13no.peaks (4.00, 1.83, 27.63 ppm; 3.83 A): 8 out of 60 assignments used, quality = 0.86: HA ILE 100 + HG2 ARG 403 OK 44 97 - 45 - 3549/1.8=7, 3551/2.5=6, 421=4, 737/4.9=4...(24) HA ILE 100 + HG2 ARG 103 OK 43 97 - 44 - 3549/1.8=6, 3551/2.5=6, 421=4, 737/5.6=3...(24) QA GLY 121 + HG2 ARG 123 OK 16 67 - 23 - 8.7=9, 4.5/4035=6, 5.9/3565=4, 4.3/4034=2...(6) HA ILE 100 + HG2 ARG 423 OK 15 92 - 16 - 3549/1.8=2, 421=2, 3455/2.5=1, 4.2/631=1...(6) HA ILE 100 + HG2 ARG 123 OK 15 92 - 16 - 3549/1.8=2, 421=2, 3455/2.5=1, 4.2/631=1 HD2 PRO 75 + HG2 ARG 423 OK 12 97 - 12 - 2684=2, 3549/1.8=2, 2707/5.0=1, 2691/4.0=1 HD2 PRO 75 + HG2 ARG 123 OK 12 97 - 12 - 2684=2, 3549/1.8=2, 2707/5.2=1, 2691/3.9=1 QA GLY 121 + HG2 ARG 423 OK 12 67 - 18 - 4.5/4035=6, 5.9/3565=3, 4.3/4034=2, 7.1/1231=1...(7) HD2 PRO 75 - HG LEU 386 poor 10 65 - 15 - ~3264=8, 2684=2, 1.8/2677=2 HD2 PRO 75 - HG LEU 86 poor 9 65 - 14 - ~3264=8, 2684=2, 1.8/2677=1 HA GLN 105 - HG2 ARG 103 poor 9 65 - 13 - 3601/5.7=3, 8.0/448=3, ~1217=2, 1170/2.5=1 HD2 PRO 75 - HG2 ARG 403 lone 7 100 - 7 - 3549/1.8=1 HA GLN 105 - HG2 ARG 403 poor 7 65 - 10 - 3601/5.6=2, ~1217=2 HD2 PRO 75 - HG2 ARG 103 lone 6 100 - 6 - 3549/1.8=1 HA PHE 92 - HG2 ARG 403 lone 6 99 - 6 - 3231/5.6=2 HA PHE 92 - HG2 ARG 103 lone 6 99 - 6 - 3231/5.7=2 QA GLY 121 - HG2 ARG 403 lone 6 73 - 8 - QA GLY 121 - HG2 ARG 103 lone 5 73 - 7 - HA ILE 100 - HG LEU 386 lone 5 61 - 8 - HA ILE 100 - HG LEU 86 lone 5 61 - 8 - HA ARG 46 - HG2 ARG 403 lone 5 83 - 6 - HA ARG 46 - HG2 ARG 103 lone 5 83 - 6 - HA PRO 112 - HG LEU 386 poor 5 46 - 10 - 2.3/3797=1, 3743/2.1=1, ~3796=1 HA PRO 112 - HG LEU 86 lone 5 46 - 10 - 2.3/3797=1, 3743/2.1=1, ~3796=1 HA GLN 71 - HG2 ARG 403 lone 4 78 - 5 - HA PRO 112 - HG2 ARG 403 lone 4 81 - 5 - HA GLN 71 - HG2 ARG 103 lone 4 78 - 5 - HA PRO 112 - HG2 ARG 103 lone 4 81 - 5 - HB3 SER 111 - HG2 ARG 403 lone 3 99 - 3 - HB3 SER 111 - HG2 ARG 103 lone 3 99 - 3 - HA PHE 92 - HG LEU 386 lone 3 62 - 4 - 3231/2.1=1 HA PHE 92 - HG LEU 86 lone 3 62 - 4 - 3231/2.1=1 HB3 SER 111 - HG2 ARG 423 lone 2 94 - 2 - HB3 SER 111 - HG2 ARG 123 lone 2 94 - 2 - HB3 SER 111 - HG LEU 386 lone 2 63 - 4 - HB3 SER 111 - HG LEU 86 lone 2 63 - 4 - HA GLN 71 - HG LEU 386 lone 2 44 - 5 - ~3056=2 HA GLN 71 - HG LEU 86 lone 2 44 - 4 - ~3056=2 HA PHE 92 - HG2 ARG 123 lone 2 94 - 2 - HA PRO 112 - HG2 ARG 423 lone 2 74 - 2 - HA PRO 112 - HG2 ARG 123 lone 2 74 - 2 - HA PHE 92 - HG2 ARG 423 lone 2 94 - 2 - HA ARG 46 - HG LEU 86 lone 2 47 - 4 - HA ARG 46 - HG LEU 386 lone 2 47 - 3 - HB3 SER 79 - HG2 ARG 403 lone 1 100 - 1 - HB3 SER 79 - HG2 ARG 103 lone 1 100 - 1 - HA GLN 71 - HG2 ARG 423 lone 1 72 - 1 - HA GLN 71 - HG2 ARG 123 lone 1 72 - 1 - HA GLN 105 - HG LEU 386 lone 1 36 - 3 - HA GLN 105 - HG LEU 86 lone 1 36 - 3 - HA GLN 105 - HG2 ARG 423 lone 1 60 - 2 - HA GLN 105 - HG2 ARG 123 lone 1 60 - 2 - HA ARG 46 - HG2 ARG 123 lone 1 76 - 1 - HA ARG 46 - HG2 ARG 423 lone 1 76 - 1 - HB3 SER 79 - HG2 ARG 423 lone 1 96 - 1 - HB3 SER 79 - HG2 ARG 123 lone 1 96 - 1 - QA GLY 121 - HG LEU 386 lone 1 41 - 2 - QA GLY 121 - HG LEU 86 lone 1 41 - 2 - HB3 SER 79 - HG LEU 86 lone 0 65 - 1 - HB3 SER 79 - HG LEU 386 lone 0 65 - 1 - Peak 3549 from c13no.peaks (4.01, 1.74, 27.63 ppm; 4.19 A): 6 out of 32 assignments used, quality = 0.84: HA ILE 100 + HG3 ARG 403 OK 47 100 - 48 - 3551/2.5=7, 3548/1.8=5, 737/4.9=5, 3.0/3562=5...(24) HA ILE 100 + HG3 ARG 103 OK 46 100 - 46 - 3551/2.5=7, 3548/1.8=5, 3.0/3562=4, 737/5.6=4...(24) HA ILE 100 + HG3 ARG 423 OK 14 98 - 15 - 3548/1.8=2, 3455/2.5=2, 3.2/3554=1, 4.2/4036=1 HA ILE 100 + HG3 ARG 123 OK 14 98 - 14 - 3548/1.8=2, 3455/2.5=1, 3.2/3554=1, 4.2/4036=1 HD2 PRO 75 + HG3 ARG 423 OK 12 96 - 12 - 2707/5.0=2, 3548/1.8=2, 2691/4.0=2 HD2 PRO 75 + HG3 ARG 123 OK 11 96 - 12 - 2707/5.2=2, 2691/3.9=2, 3548/1.8=1 HD2 PRO 75 - HG3 ARG 403 lone 7 99 - 7 - 3551/2.5=1 HD2 PRO 75 - HG3 ARG 103 lone 7 99 - 7 - 3551/2.5=1 HA PHE 92 - HG3 ARG 403 lone 6 92 - 7 - 3231/5.6=2 HA PHE 92 - HG3 ARG 103 lone 6 92 - 7 - 3231/5.7=2 HA ARG 46 - HG3 ARG 403 lone 5 65 - 7 - HA ARG 46 - HG3 ARG 103 lone 5 65 - 7 - HA GLN 71 - HG3 ARG 403 lone 5 60 - 8 - 3.0/285=1 HA GLN 71 - HG3 ARG 103 lone 4 60 - 7 - 3.0/285=1 HB3 SER 111 - HG3 ARG 403 lone 3 93 - 3 - HB3 SER 111 - HG3 ARG 103 lone 3 93 - 3 - HA PRO 112 - HG3 ARG 403 lone 3 63 - 4 - HA PRO 112 - HG3 ARG 103 lone 2 63 - 4 - HB3 SER 111 - HG3 ARG 423 lone 2 89 - 2 - HB3 SER 111 - HG3 ARG 123 lone 2 89 - 2 - HA PHE 92 - HG3 ARG 123 lone 2 88 - 2 - HA PHE 92 - HG3 ARG 423 lone 2 88 - 2 - HB3 SER 79 - HG3 ARG 403 lone 2 97 - 2 - HB3 SER 79 - HG3 ARG 103 lone 2 97 - 2 - HB3 SER 79 - HG3 ARG 423 lone 2 93 - 2 - HB3 SER 79 - HG3 ARG 123 lone 2 93 - 2 - HA PRO 112 - HG3 ARG 423 lone 1 59 - 2 - HA PRO 112 - HG3 ARG 123 lone 1 59 - 2 - HA GLN 71 - HG3 ARG 423 lone 1 56 - 2 - HA GLN 71 - HG3 ARG 123 lone 1 56 - 2 - HA ARG 46 - HG3 ARG 123 lone 1 61 - 2 - HA ARG 46 - HG3 ARG 423 lone 1 61 - 1 - Peak 3550 from c13no.peaks (3.25, 1.74, 27.63 ppm; 3.22 A): 1 out of 36 assignments used, quality = 0.99: QD ARG 103 + HG3 ARG 103 OK 99 99 - 100 - 2.5=100 QD ARG 103 - HG3 ARG 403 OK 24 99 - 25 - 449/3.0=4, 3547/1.8=3, 3552/3.6=3, 4.0/3544=3...(12) QD ARG 124 - HG3 ARG 123 poor 8 54 - 15 - 8.7=5, 7.2/1232=2, 4051/7.9=2, 1247/6.9=1...(6) HA LEU 73 - HG3 ARG 403 lone 8 90 - 8 - 449/3.0=1 HD3 PRO 97 - HG3 ARG 403 lone 7 92 - 8 - HA LEU 73 - HG3 ARG 103 lone 7 90 - 8 - 449/3.0=1 HD3 PRO 97 - HG3 ARG 103 lone 7 92 - 7 - QD ARG 124 - HG3 ARG 423 poor 6 54 - 12 - 7.2/1232=1, 1247/6.5=1, 7.9/4022=1, ~4054=1...(6) HD2 ARG 70 - HG3 ARG 403 lone 6 76 - 8 - HD2 ARG 70 - HG3 ARG 103 lone 6 76 - 7 - QD ARG 103 - HG3 ARG 423 lone 6 96 - 6 - QD ARG 103 - HG3 ARG 123 lone 6 96 - 6 - QD ARG 46 - HG3 ARG 403 lone 5 100 - 5 - QD ARG 46 - HG3 ARG 103 lone 4 100 - 4 - HA LEU 73 - HG3 ARG 423 lone 3 86 - 3 - HD2 ARG 108 - HG3 ARG 403 lone 3 83 - 4 - HA LEU 73 - HG3 ARG 123 lone 3 86 - 3 - HD2 ARG 108 - HG3 ARG 103 lone 3 83 - 3 - HD2 ARG 108 - HG3 ARG 423 lone 2 78 - 3 - HD2 ARG 108 - HG3 ARG 123 lone 2 78 - 3 - HB2 PHE 50 - HG3 ARG 403 lone 2 99 - 2 - HB2 PHE 50 - HG3 ARG 103 lone 2 99 - 2 - HD3 PRO 97 - HG3 ARG 423 lone 2 88 - 2 - HD3 PRO 97 - HG3 ARG 123 lone 2 88 - 2 - HD2 ARG 70 - HG3 ARG 423 lone 1 72 - 2 - HD2 ARG 70 - HG3 ARG 123 lone 1 72 - 2 - HB2 PHE 47 - HG3 ARG 403 lone 1 78 - 2 - HB2 PHE 47 - HG3 ARG 103 lone 1 78 - 1 - QD ARG 46 - HG3 ARG 123 lone 1 98 - 1 - QD ARG 46 - HG3 ARG 423 lone 1 98 - 1 - QD ARG 124 - HG3 ARG 403 lone 1 57 - 2 - QD ARG 124 - HG3 ARG 103 lone 1 57 - 2 - HB2 PHE 47 - HG3 ARG 123 lone 0 74 - 1 - HB2 PHE 47 - HG3 ARG 423 lone 0 74 - 1 - HB2 PHE 50 - HG3 ARG 423 lone 0 96 - 0 - HB2 PHE 50 - HG3 ARG 123 lone 0 96 - 0 - Peak 3551 from c13no.peaks (4.01, 3.24, 43.81 ppm; 3.42 A): 4 out of 32 assignments used, quality = 0.82: HA ARG 46 + QD ARG 46 OK 38 61 - 63 - 4.2=52, 3.0/1962=6, ~1961=6, ~664=5...(6) HA ILE 100 + QD ARG 403 OK 36 100 - 36 - 3549/2.5=5, 3548/2.5=3, 3461=3, 3.2/1614=3...(14) HA ILE 100 + QD ARG 103 OK 35 100 - 36 - 3549/2.5=5, 3548/2.5=3, 3461=3, 3.2/1614=3...(14) HA ARG 46 + QD ARG 346 OK 31 61 - 51 - 3.3/1968=7, 52/2.1=7, 3.0/1962=6, ~56=6...(15) HD2 PRO 75 - QD ARG 403 lone 5 99 - 5 - HD2 PRO 75 - QD ARG 103 lone 5 99 - 5 - HA PHE 92 - QD ARG 46 lone 4 87 - 5 - HA PHE 92 - QD ARG 346 lone 4 87 - 5 - HA PHE 92 - QD ARG 403 lone 4 92 - 4 - 3231/5.7=1 HA GLN 71 - QD ARG 403 lone 4 60 - 6 - 3.0/274=1 HA PHE 92 - QD ARG 103 lone 4 92 - 4 - 3231/6.1=1 HA GLN 71 - QD ARG 103 lone 4 60 - 6 - 3.0/274=1 HA ARG 46 - QD ARG 403 lone 3 65 - 5 - HA ARG 46 - QD ARG 103 lone 3 65 - 5 - HA ILE 100 - QD ARG 346 lone 3 97 - 3 - HA ILE 100 - QD ARG 46 lone 3 97 - 3 - HD2 PRO 75 - QD ARG 346 lone 2 95 - 3 - HD2 PRO 75 - QD ARG 46 lone 2 95 - 2 - HB3 SER 111 - QD ARG 403 lone 2 93 - 2 - HB3 SER 111 - QD ARG 103 lone 2 93 - 2 - HA PRO 112 - QD ARG 403 lone 2 63 - 2 - HA PRO 112 - QD ARG 103 lone 1 63 - 2 - HA PRO 112 - QD ARG 346 lone 1 58 - 2 - HA PRO 112 - QD ARG 46 lone 1 58 - 2 - HB3 SER 79 - QD ARG 346 lone 1 92 - 1 - HA GLN 71 - QD ARG 346 lone 1 55 - 2 - HB3 SER 79 - QD ARG 46 lone 1 92 - 1 - HA GLN 71 - QD ARG 46 lone 1 55 - 2 - HB3 SER 79 - QD ARG 103 lone 1 97 - 1 - HB3 SER 79 - QD ARG 403 lone 1 97 - 1 - HB3 SER 111 - QD ARG 346 lone 1 88 - 1 - HB3 SER 111 - QD ARG 46 lone 1 88 - 1 - Peak 3552 from c13no.peaks (4.17, 3.24, 43.81 ppm; 3.74 A): 2 out of 24 assignments used, quality = 0.94: HA ARG 103 + QD ARG 103 OK 88 99 - 90 - 4.0=80, 3544/2.5=12, 3545/2.5=7, ~448=7...(15) HA ARG 103 + QD ARG 403 OK 48 99 - 49 - 445=6, 446/3.3=5, 3544/2.5=5, 3.0/449=5...(23) HA PRO 98 - QD ARG 403 OK 25 95 - 26 - 3448/6.5=3, 3437/7.7=2, 404/3.3=2, 3544/2.5=2...(10) HA PRO 98 - QD ARG 103 OK 24 95 - 25 - 3448/6.6=3, 404/3.3=2, 3437/7.7=2, 3435/5.1=2...(9) HA LEU 86 - QD ARG 103 OK 15 90 - 17 - 3.6/3061=2, 446/3.3=2, 445=2, 3544/2.5=2...(7) HA LEU 86 - QD ARG 403 OK 15 90 - 16 - 3.6/3061=2, 446/3.3=2, 3544/2.5=2, 445=2...(6) HA GLU 99 - QD ARG 403 OK 12 76 - 16 - 3.6/3560=3, 5.4/3551=3, 6.1/1614=1, 2031/5.3=1 HA GLU 99 - QD ARG 103 OK 11 76 - 15 - 3.6/3560=3, 5.4/3551=3, 6.1/1614=1, 2031/5.1=1 HA LEU 118 - QD ARG 403 lone 9 87 - 10 - 3541/3.3=1, 446/3.3=1, 3544/2.5=1 HA LEU 118 - QD ARG 103 lone 8 87 - 10 - 3541/3.3=1, 446/3.3=1, 3544/2.5=1 HA ARG 103 - QD ARG 346 lone 6 95 - 6 - HA ARG 103 - QD ARG 46 lone 6 95 - 6 - HA GLU 76 - QD ARG 403 lone 3 85 - 3 - HA LEU 86 - QD ARG 46 lone 3 85 - 3 - 3.6/1962=1 HA GLU 76 - QD ARG 103 lone 3 85 - 3 - HA LEU 86 - QD ARG 346 lone 3 85 - 3 - 3.6/1962=1 HA PRO 98 - QD ARG 346 lone 2 90 - 2 - HA PRO 98 - QD ARG 46 lone 2 90 - 2 - HA GLU 99 - QD ARG 346 lone 1 71 - 2 - HA GLU 99 - QD ARG 46 lone 1 71 - 2 - HA LEU 118 - QD ARG 46 lone 1 82 - 1 - HA LEU 118 - QD ARG 346 lone 1 82 - 1 - HA GLU 76 - QD ARG 346 lone 1 80 - 1 - HA GLU 76 - QD ARG 46 lone 1 80 - 1 - Peak 3554 from c13no.peaks (0.89, 1.74, 27.63 ppm; 3.28 A): 9 out of 48 assignments used, quality = 0.92: QG2 ILE 100 + HG3 ARG 403 OK 33 100 - 33 - 3.2/3549=4, 3546/2.5=3, 625/1.8=2, 1676/4.9=2...(17) QQG VAL 104 + HG3 ARG 103 OK 33 73 - 44 - 5.7=20, 4.9/3544=5, 3543/3.0=4, ~3569=3...(15) QG2 ILE 100 + HG3 ARG 103 OK 31 100 - 32 - 3.2/3549=4, 3546/2.5=3, 625/1.8=2, 3543/3.0=2...(17) QD1 ILE 100 + HG3 ARG 403 OK 23 90 - 25 - 2728/2.5=3, 4.2/3549=3, 3543/3.0=2, 631/1.8=2...(12) QD1 ILE 100 + HG3 ARG 103 OK 22 90 - 24 - 2728/2.5=3, 4.2/3549=3, 631/1.8=2, 3543/3.0=2...(11) QD1 LEU 122 + HG3 ARG 123 OK 20 61 - 33 - 7.3=9, 4039/2.5=4, 5.0/3563=4, 6.2/1232=3...(15) QQG VAL 104 + HG3 ARG 403 OK 19 73 - 26 - 3543/3.0=3, 3582/4.9=2, 3578/3.6=2, 4.9/3544=2...(15) QD1 ILE 100 + HG3 ARG 423 OK 19 86 - 22 - 2729/2.5=8, 4039/2.5=2, 631/1.8=2, 3484/4.0=2 QD1 ILE 100 + HG3 ARG 123 OK 18 86 - 21 - 2729/2.5=8, 4039/2.5=2, 631/1.8=2, 3484/3.9=2 QD2 LEU 122 - HG3 ARG 123 OK 18 59 - 31 - 7.3=9, 5.0/3563=4, 4039/2.5=4, 6.2/1232=3...(13) QD1 LEU 122 - HG3 ARG 423 OK 18 61 - 29 - 4039/2.5=3, 5.0/3563=3, 6.2/1232=2, 4015/8.8=2...(17) QD2 LEU 122 - HG3 ARG 423 OK 17 59 - 28 - 5.0/3563=3, 4039/2.5=3, 6.2/1232=2, ~4026=2...(17) QG2 ILE 100 - HG3 ARG 423 OK 16 98 - 16 - ~2729=4, 4039/2.5=1, 625/1.8=1, 3.2/3549=1 QG2 ILE 100 - HG3 ARG 123 OK 16 98 - 16 - ~2729=4, 625/1.8=1, 4039/2.5=1, 3.2/3549=1 QD2 LEU 86 - HG3 ARG 403 OK 13 99 - 13 - ~3061=1, 3543/3.0=1, 827/3.6=1, 3546/2.5=1 QD2 LEU 86 - HG3 ARG 103 OK 13 99 - 13 - ~3061=1, 3543/3.0=1, 3546/2.5=1, 827/3.8=1 QD1 LEU 122 - HG3 ARG 403 OK 11 65 - 17 - 4007/2.5=3, ~4008=1, 3543/3.0=1, 3994/5.0=1 QD1 LEU 122 - HG3 ARG 103 OK 11 65 - 16 - 4007/2.5=3, ~4008=1, 3994/4.8=1, 3543/3.0=1 QD2 LEU 122 - HG3 ARG 403 poor 9 63 - 15 - ~4007=3, 4008/2.5=2, 3543/3.0=1 QD2 LEU 122 - HG3 ARG 103 poor 9 63 - 14 - ~4007=3, 4008/2.5=2 QD2 LEU 86 - HG3 ARG 123 lone 6 97 - 6 - QD2 LEU 118 - HG3 ARG 403 lone 6 85 - 7 - 887/3.6=1 QD2 LEU 86 - HG3 ARG 423 lone 6 97 - 6 - QG2 VAL 77 - HG3 ARG 403 lone 6 97 - 6 - QG2 VAL 77 - HG3 ARG 423 lone 5 94 - 6 - QD2 LEU 118 - HG3 ARG 103 lone 5 85 - 6 - 887/3.8=1 QG2 VAL 77 - HG3 ARG 103 lone 5 97 - 5 - QG2 VAL 77 - HG3 ARG 123 lone 5 94 - 5 - QG1 VAL 77 - HG3 ARG 423 lone 5 96 - 5 - QG1 VAL 77 - HG3 ARG 403 lone 5 99 - 5 - QG1 VAL 77 - HG3 ARG 123 lone 5 96 - 5 - QG1 VAL 77 - HG3 ARG 103 lone 5 99 - 5 - ?HB3 LEU 73 - HG3 ARG 403 lone 3 100 - 3 - HB3 LEU 96 - HG3 ARG 403 lone 3 73 - 5 - ?HB3 LEU 73 - HG3 ARG 103 lone 3 100 - 3 - HB3 LEU 96 - HG3 ARG 103 lone 3 73 - 4 - QG1 VAL 88 - HG3 ARG 403 lone 3 97 - 3 - QG1 VAL 88 - HG3 ARG 103 lone 3 97 - 3 - QQG VAL 104 - HG3 ARG 423 lone 3 69 - 4 - QQG VAL 104 - HG3 ARG 123 lone 3 69 - 4 - QD2 LEU 118 - HG3 ARG 423 lone 3 81 - 3 - QD2 LEU 118 - HG3 ARG 123 lone 3 81 - 3 - ?HB3 LEU 73 - HG3 ARG 423 lone 2 97 - 1 - ?HB3 LEU 73 - HG3 ARG 123 lone 1 97 - 1 - QG1 VAL 88 - HG3 ARG 423 lone 1 93 - 1 - QG1 VAL 88 - HG3 ARG 123 lone 1 93 - 1 - HB3 LEU 96 - HG3 ARG 423 lone 0 69 - 1 - HB3 LEU 96 - HG3 ARG 123 lone 0 69 - 0 - Peak 3555 from c13no.peaks (0.88, 1.83, 27.63 ppm; 3.07 A): 6 out of 60 assignments used, quality = 0.94: QD2 LEU 86 + HG LEU 86 OK 61 61 - 100 - 2.1=100 QQG VAL 104 + HG2 ARG 103 OK 40 98 - 41 - 5.7=16, 4.8/448=6, 3578/3.8=3, 3556/3.0=3...(14) QD2 LEU 86 + HG LEU 386 OK 34 61 - 56 - 3051/3.0=6, ~829=5, 3050=5, 2.1/3054=4...(28) QD1 LEU 122 + HG2 ARG 123 OK 29 90 - 32 - 7.3=7, 4039/2.5=4, 4014/8.1=3, 5.0/3565=3...(15) QD1 LEU 122 + HG2 ARG 423 OK 27 90 - 30 - 4015/8.8=3, 4039/2.5=3, 5.0/3565=3, 4014/8.0=3...(16) QD2 LEU 122 + HG2 ARG 123 OK 26 89 - 29 - 7.3=7, 4039/2.5=3, 5.0/3565=3, 4026/2.5=2...(12) QQG VAL 104 - HG2 ARG 403 OK 26 98 - 27 - 3582/4.9=3, 3578/3.6=3, 3543/3.0=2, 3556/3.0=2...(14) QD2 LEU 122 - HG2 ARG 423 OK 26 89 - 29 - 4039/2.5=3, 5.0/3565=3, 4026/2.5=2, 934/4.0=2...(17) QD1 ILE 100 - HG2 ARG 403 OK 25 100 - 25 - 2728/2.5=3, 631=2, 4.2/3548=2, 3543/3.0=2...(11) QG2 ILE 100 - HG2 ARG 403 OK 25 85 - 30 - 3.2/3548=2, 3546/2.5=2, 625=2, 3543/3.0=2...(13) QD1 ILE 100 - HG2 ARG 103 OK 24 100 - 24 - 2728/2.5=3, 631=2, 4.2/3548=2, 3543/3.0=2...(11) QG2 ILE 100 - HG2 ARG 103 OK 24 85 - 29 - 3546/2.5=2, 3.2/3548=2, 625=2, ~3549=2...(13) QD1 ILE 100 - HG2 ARG 423 OK 22 97 - 23 - 2729/2.5=8, 631=2, 4039/2.5=2, 3484/4.0=2...(7) QD1 ILE 100 - HG2 ARG 123 OK 22 97 - 23 - 2729/2.5=8, 631=2, 4039/2.5=2, 3484/3.9=2...(6) QD1 LEU 122 - HG2 ARG 403 OK 16 96 - 17 - 4007/2.5=4, 3994/5.0=1, ~4008=1, 3556/3.0=1...(6) QD1 LEU 122 - HG2 ARG 103 OK 16 96 - 16 - 4007/2.5=4, 3994/4.8=2, ~4008=1, 3556/3.0=1...(6) QD2 LEU 122 - HG2 ARG 403 OK 14 95 - 15 - ~4007=2, 4008/2.5=2, 4012=1 QD2 LEU 122 - HG2 ARG 103 OK 14 95 - 15 - ~4007=2, 4008/2.5=2, 4012=1 QG2 ILE 100 - HG2 ARG 123 OK 12 78 - 15 - ~2729=3, 625=1, 4039/2.5=1, 3.0/631=1 QG2 ILE 100 - HG2 ARG 423 OK 12 78 - 15 - ~2729=3, 625=1, 4039/2.5=1, 3.0/631=1 QD2 LEU 86 - HG2 ARG 103 OK 12 98 - 12 - 4008/2.5=1, 3543/3.0=1, ~3061=1, 827/3.8=1 QD2 LEU 86 - HG2 ARG 403 OK 12 98 - 12 - 4008/2.5=1, 3543/3.0=1, ~3061=1, 827/3.6=1 QG1 VAL 88 - HG LEU 386 poor 6 37 - 16 - 3048/3.0=2, ~3052=1, 344/3.0=1, 1105/5.4=1 QD2 LEU 86 - HG2 ARG 123 lone 5 93 - 6 - QD2 LEU 86 - HG2 ARG 423 lone 5 93 - 6 - QD1 ILE 100 - HG LEU 86 lone 5 65 - 8 - QD1 ILE 100 - HG LEU 386 lone 5 65 - 8 - QQG VAL 104 - HG2 ARG 123 lone 5 93 - 6 - QG1 VAL 88 - HG LEU 86 poor 5 37 - 13 - 3048/2.9=2, 344/2.9=1, ~3052=1, 1105/5.4=1 QQG VAL 104 - HG2 ARG 423 lone 5 93 - 5 - QG2 VAL 77 - HG2 ARG 403 lone 4 100 - 4 - QG2 VAL 77 - HG2 ARG 423 lone 4 96 - 4 - QG2 VAL 77 - HG LEU 86 lone 4 64 - 7 - 1736/3.6=1 QG2 VAL 77 - HG2 ARG 103 lone 4 100 - 4 - QG2 VAL 77 - HG2 ARG 123 lone 4 96 - 4 - QG2 VAL 77 - HG LEU 386 lone 4 64 - 6 - QG2 ILE 100 - HG LEU 386 lone 4 49 - 8 - QG2 ILE 100 - HG LEU 86 lone 4 49 - 8 - ?HB3 LEU 73 - HG2 ARG 403 lone 3 100 - 3 - ?HB3 LEU 73 - HG2 ARG 103 lone 3 100 - 3 - QG1 VAL 77 - HG2 ARG 403 lone 3 78 - 4 - QG1 VAL 77 - HG2 ARG 103 lone 3 78 - 4 - QG1 VAL 77 - HG2 ARG 423 lone 3 72 - 4 - QG1 VAL 77 - HG LEU 86 lone 3 44 - 6 - QG1 VAL 77 - HG2 ARG 123 lone 3 72 - 4 - QQG VAL 104 - HG LEU 86 lone 2 61 - 4 - QG1 VAL 77 - HG LEU 386 lone 2 44 - 5 - QQG VAL 104 - HG LEU 386 lone 2 61 - 4 - QG1 VAL 88 - HG2 ARG 403 lone 2 68 - 3 - QG1 VAL 88 - HG2 ARG 103 lone 2 68 - 3 - ?HB3 LEU 73 - HG2 ARG 423 lone 2 96 - 2 - ?HB3 LEU 73 - HG2 ARG 123 lone 2 96 - 2 - QD1 LEU 122 - HG LEU 86 lone 2 58 - 2 - QD2 LEU 122 - HG LEU 86 lone 1 57 - 2 - QD1 LEU 122 - HG LEU 386 lone 1 58 - 2 - QD2 LEU 122 - HG LEU 386 lone 1 57 - 2 - ?HB3 LEU 73 - HG LEU 86 lone 1 64 - 2 - ?HB3 LEU 73 - HG LEU 386 lone 1 64 - 2 - QG1 VAL 88 - HG2 ARG 123 lone 1 62 - 1 - QG1 VAL 88 - HG2 ARG 423 lone 1 62 - 1 - Peak 3556 from c13no.peaks (0.88, 1.92, 31.19 ppm; 3.45 A): 6 out of 60 assignments used, quality = 0.94: QQG VAL 104 + HB3 ARG 103 OK 62 98 - 64 - 4.8=37, 2.9/3567=6, 3543/1.8=6, 3578/3.0=5...(18) QQG VAL 104 + HB3 ARG 403 OK 40 98 - 41 - 3582/4.2=5, 3578/3.0=4, 3543/1.8=4, 2.9/3567=3...(21) QG2 ILE 100 + HB3 ARG 403 OK 29 85 - 34 - 3543/1.8=3, 1676/4.2=3, 1614/3.3=2, ~448=2...(15) QG2 ILE 100 + HB3 ARG 103 OK 28 85 - 33 - 3543/1.8=3, 1676/4.3=3, 1614/3.3=2, ~448=2...(15) QD1 ILE 100 + HB3 ARG 403 OK 28 100 - 28 - 2728/3.3=3, 3543/1.8=3, 3488/4.0=2, 631/3.0=2...(12) QD1 ILE 100 + HB3 ARG 103 OK 27 100 - 27 - 2728/3.3=3, 3543/1.8=3, 3488/4.0=2, 631/3.0=2...(12) QD1 LEU 122 - HB3 ARG 403 OK 24 96 - 25 - 4007/3.3=4, 3994/4.0=3, 3543/1.8=2, ~4004=1...(7) QD1 LEU 122 - HB3 ARG 103 OK 23 96 - 24 - 4007/3.3=4, 3994/4.0=2, 3543/1.8=2, ~4004=1...(7) QD2 LEU 122 - HB3 ARG 403 OK 20 95 - 22 - ~4007=2, 4008/3.3=2, 3543/1.8=2, 4011=1...(8) QD2 LEU 122 - HB3 ARG 103 OK 20 95 - 21 - ~4007=2, 4008/3.3=2, 3543/1.8=1, 4011=1...(8) QD2 LEU 86 - HB3 ARG 103 OK 19 98 - 19 - 3543/1.8=2, 827/3.0=2, 4008/3.3=1, 3.6/3541=1...(6) QD2 LEU 86 - HB3 ARG 403 OK 18 98 - 19 - 3543/1.8=2, 827/3.0=2, 4008/3.3=1, 3.6/3541=1...(6) QG2 VAL 77 - HB3 ARG 403 lone 6 100 - 6 - QG2 VAL 77 - HB3 ARG 103 lone 6 100 - 6 - QD1 LEU 122 - QB ARG 46 lone 6 55 - 10 - 4007/2.1=2, 3995/4.0=1 QD1 LEU 122 - QB ARG 346 lone 5 55 - 10 - 4007/2.2=2, 3995/4.0=1 QD2 LEU 122 - HB2 ARG 424 poor 5 40 - 14 - 3079/4.0=3, 934/8.8=2, 8.8/572=1, 4039/5.5=1...(7) QD1 LEU 122 - HB2 ARG 424 poor 5 40 - 12 - 4007/3.3=2, 1340/4.0=2, 8.8/572=1, 4039/5.5=1...(6) QD2 LEU 122 - QB ARG 46 lone 5 54 - 9 - 3991/4.0=1, ~4007=1 QD2 LEU 122 - QB ARG 346 lone 5 54 - 9 - 3991/4.0=1, ~4007=1 QD1 ILE 100 - HB2 ARG 424 poor 5 46 - 10 - 2729/7.3=2, 3484/6.1=1 QD2 LEU 122 - HB2 ARG 124 poor 5 40 - 12 - 3079/4.0=3, 934/8.9=2, 4039/6.1=1, 4021/6.3=1 ?HB3 LEU 73 - HB3 ARG 403 lone 5 100 - 4 - ?HB3 LEU 73 - HB3 ARG 103 lone 5 100 - 4 - QD1 ILE 100 - HB2 ARG 124 lone 5 46 - 10 - 2729/7.2=2, 3484/6.3=1 QD1 LEU 122 - HB2 ARG 124 poor 4 40 - 11 - 1340/4.0=2, 4007/3.2=2, 564/8.9=2, 4039/6.1=1 QG1 VAL 77 - HB3 ARG 403 lone 4 78 - 5 - QG1 VAL 77 - HB3 ARG 103 lone 4 78 - 5 - QG2 VAL 77 - QB ARG 346 lone 3 61 - 4 - 1739/5.9=1 QD2 LEU 86 - QB ARG 46 lone 2 58 - 4 - QD2 LEU 86 - QB ARG 346 lone 2 58 - 4 - QG2 VAL 77 - QB ARG 46 lone 2 61 - 4 - 1739/6.3=1 QQG VAL 104 - QB ARG 346 lone 2 58 - 4 - 3585/4.0=1 QQG VAL 104 - QB ARG 46 lone 2 58 - 4 - 3585/4.0=1 QG1 VAL 88 - HB3 ARG 403 lone 2 68 - 3 - QG1 VAL 88 - HB3 ARG 103 lone 2 68 - 3 - QG2 ILE 100 - HB2 ARG 424 lone 2 33 - 5 - QG2 ILE 100 - HB2 ARG 124 lone 2 33 - 5 - QG1 VAL 88 - QB ARG 346 lone 2 35 - 4 - 2761/5.9=3 QG1 VAL 88 - QB ARG 46 lone 2 35 - 4 - 2761/5.9=3 QD1 ILE 100 - QB ARG 346 lone 1 62 - 2 - QD1 ILE 100 - QB ARG 46 lone 1 62 - 2 - QD2 LEU 86 - HB2 ARG 424 lone 1 43 - 3 - QD2 LEU 86 - HB2 ARG 124 lone 1 43 - 3 - QG2 ILE 100 - QB ARG 346 lone 1 46 - 2 - QG2 ILE 100 - QB ARG 46 lone 1 46 - 2 - QQG VAL 104 - HB2 ARG 424 lone 1 43 - 2 - QQG VAL 104 - HB2 ARG 124 lone 1 43 - 2 - QG2 VAL 77 - HB2 ARG 424 lone 1 45 - 2 - QG1 VAL 77 - QB ARG 346 lone 1 41 - 2 - QG1 VAL 77 - QB ARG 46 lone 1 41 - 2 - QG2 VAL 77 - HB2 ARG 124 lone 1 45 - 2 - ?HB3 LEU 73 - HB2 ARG 424 lone 1 45 - 1 - ?HB3 LEU 73 - HB2 ARG 124 lone 0 45 - 1 - QG1 VAL 77 - HB2 ARG 424 lone 0 30 - 2 - QG1 VAL 77 - HB2 ARG 124 lone 0 30 - 1 - ?HB3 LEU 73 - QB ARG 46 lone 0 61 - 0 - ?HB3 LEU 73 - QB ARG 346 lone 0 61 - 0 - QG1 VAL 88 - HB2 ARG 424 lone 0 25 - 1 - QG1 VAL 88 - HB2 ARG 124 lone 0 25 - 1 - Peak 3557 from c13no.peaks (1.34, 4.18, 58.27 ppm; 3.63 A): 4 out of 20 assignments used, quality = 0.93: HB3 LEU 86 + HA LEU 86 OK 69 69 - 100 - 2.9=100 HB3 LEU 86 + HA LEU 386 OK 58 69 - 84 - 821=11, 3047/3.8=10, 3083/3.6=8, 1.8/340=8...(42) HB3 LEU 89 + HA LEU 386 OK 26 68 - 38 - 1886=7, 1.8/1888=5, 4.6/408=4, 1108/3.6=3...(15) HB3 LEU 89 + HA LEU 86 OK 25 68 - 37 - 1886=7, 1.8/1888=5, 4.6/408=4, 1096/3.0=3...(14) HB3 LEU 86 - HA ARG 103 OK 21 100 - 21 - 821=3, 1.8/340=2, 3.1/825=2, 3.1/827=2...(6) HB3 LEU 86 - HA ARG 403 OK 20 100 - 20 - 821=3, 1.8/340=2, 3.1/825=2, 3.1/827=2...(6) HB3 LEU 65 - HA LEU 386 poor 8 62 - 13 - 3051/3.8=1 HB3 LEU 65 - HA LEU 86 poor 8 62 - 13 - 3051/3.6=1 HB3 LEU 62 - HA LEU 86 poor 5 45 - 11 - 1096/3.0=1, ~1100=1 HB3 LEU 62 - HA LEU 386 poor 5 45 - 11 - ~1100=1 HB3 LEU 89 - HA ARG 403 lone 4 100 - 4 - HB3 LEU 89 - HA ARG 103 lone 4 100 - 4 - HB3 LEU 65 - HA ARG 403 lone 2 96 - 3 - HB3 LEU 65 - HA ARG 103 lone 2 96 - 2 - ?HB3 LEU 73 - HA LEU 386 lone 2 52 - 3 - ?HB3 LEU 73 - HA LEU 86 lone 2 52 - 3 - HB3 LEU 62 - HA ARG 403 lone 1 76 - 1 - HB3 LEU 62 - HA ARG 103 lone 1 76 - 1 - ?HB3 LEU 73 - HA ARG 403 lone 0 84 - 1 - ?HB3 LEU 73 - HA ARG 103 lone 0 84 - 1 - Peak 3558 from c13no.peaks (1.45, 4.18, 58.27 ppm; 3.88 A): 4 out of 20 assignments used, quality = 0.90: QB ALA 102 + HA ARG 103 OK 70 100 - 70 - 5.1=45, 242/3.0=10, 3593/4.9=7, 1210/6.4=7...(13) QB ALA 102 + HA ARG 403 OK 48 100 - 49 - 3593/4.7=7, 242/2.9=6, 727/3.6=5, 439/5.4=4...(20) HB3 LEU 118 + HA ARG 403 OK 20 85 - 23 - 537=3, 1.8/531=2, 3593/4.7=2, 3.1/887=2...(8) HB3 LEU 118 + HA ARG 103 OK 19 85 - 23 - 537=3, 1.8/531=2, 3.1/887=2, 3593/4.9=2...(8) HB3 LEU 118 - HA LEU 86 poor 6 52 - 11 - 3.1/887=2, 537=1, 1.8/531=1, 3.1/886=1 HB3 LEU 118 - HA LEU 386 poor 6 52 - 11 - 3.1/887=2, 537=2, 1.8/531=1, 3.1/886=1 QB ALA 55 - HA ARG 403 lone 6 93 - 6 - 2112/3.0=1 QB ALA 55 - HA ARG 103 lone 6 93 - 6 - 2112/3.0=1 QB ALA 42 - HA ARG 403 lone 5 100 - 5 - QB ALA 42 - HA ARG 103 lone 5 100 - 4 - QB ALA 102 - HA LEU 386 lone 4 69 - 6 - QB ALA 102 - HA LEU 86 lone 4 69 - 6 - 5.5/446=1 QB ALA 42 - HA LEU 386 lone 2 68 - 3 - QB ALA 42 - HA LEU 86 lone 2 68 - 3 - ?HB3 LEU 73 - HA ARG 403 lone 2 70 - 2 - ?HB3 LEU 73 - HA ARG 103 lone 2 70 - 2 - QB ALA 55 - HA LEU 386 lone 1 60 - 1 - QB ALA 55 - HA LEU 86 lone 1 60 - 1 - ?HB3 LEU 73 - HA LEU 86 lone 0 41 - 1 - ?HB3 LEU 73 - HA LEU 386 lone 0 41 - 1 - Peak 3559 from c13no.peaks (0.89, 4.18, 58.27 ppm; 3.10 A): 5 out of 44 assignments used, quality = 0.94: QD2 LEU 86 + HA LEU 86 OK 53 69 - 76 - 3.6=64, 2.1/830=5, 3077/3.0=5, ~1099=5...(13) QQG VAL 104 + HA ARG 103 OK 49 90 - 55 - 4.9=25, 726/3.6=6, 3543/3.0=3, 3593/5.1=3...(17) QD2 LEU 86 + HA LEU 386 OK 46 69 - 66 - 827=12, 3051/3.0=6, 2.1/825=6, 3077/3.0=5...(30) QQG VAL 104 + HA ARG 403 OK 37 90 - 41 - 3582/3.6=4, 3578=4, 3593/4.9=3, 2.9/739=3...(22) QG2 ILE 100 + HA ARG 403 OK 26 96 - 28 - 1676/3.6=3, 1674/2.9=2, 3543/3.0=2, 1614/4.2=2...(10) QG2 ILE 100 - HA ARG 103 OK 26 96 - 27 - 1676/3.6=3, 3543/3.0=2, 1674/3.0=2, 6.5/3558=2...(10) QD1 ILE 100 - HA ARG 403 OK 23 99 - 24 - 3488/2.9=2, 2728/4.2=2, 3543/3.0=2, 726/3.6=1...(8) QD1 ILE 100 - HA ARG 103 OK 22 99 - 23 - 3488/3.0=2, 2728/4.0=2, 3543/3.0=2, 726/3.6=1...(7) QD2 LEU 86 - HA ARG 103 OK 16 100 - 16 - 827=3, 2.1/825=2, 3.1/3557=2, 3.1/340=1 QD2 LEU 86 - HA ARG 403 OK 16 100 - 16 - 827=3, 2.1/825=2, 3.1/3557=2, 3543/3.0=1 QD1 LEU 122 - HA ARG 403 OK 13 85 - 16 - 4007/4.2=2, 3994/2.9=2, 2.1/4004=2, 2.1/827=1...(6) QG1 VAL 88 - HA LEU 86 OK 13 52 - 26 - 7.9=6, 2768/6.6=2, 1098/3.0=2, 1105/3.6=2...(12) QG1 VAL 88 - HA LEU 386 OK 13 52 - 26 - 1098/3.0=2, 1105/3.6=2, 2768/6.5=2, 5.7/1886=2...(13) QD1 LEU 122 - HA ARG 103 OK 13 85 - 15 - 4007/4.0=2, 3994/3.0=2, 2.1/4004=2, 2.1/827=1...(6) QD2 LEU 122 - HA ARG 403 OK 12 83 - 14 - 827=2, 2.1/4004=2, ~3994=2, 4008/4.2=1 QD2 LEU 122 - HA ARG 103 OK 11 83 - 14 - 827=2, 2.1/4004=2, ~3994=2, 4008/4.0=1 QG2 VAL 77 - HA LEU 86 poor 8 69 - 12 - 1736=1, 4.0/300=1 QD2 LEU 118 - HA ARG 403 poor 8 65 - 12 - 887=2, 3.1/3558=2, 2.1/886=1, 2.1/888=1 QD2 LEU 118 - HA ARG 103 poor 8 65 - 12 - 887=2, 3.1/3558=2, 2.1/886=1, 2.1/888=1 QG2 VAL 77 - HA LEU 386 poor 8 69 - 11 - 1736=1, 4.0/300=1 QG1 VAL 77 - HA LEU 86 poor 7 58 - 12 - 2.1/1736=1, 4.0/300=1 QG1 VAL 77 - HA LEU 386 poor 7 58 - 11 - 2.1/1736=1, 4.0/300=1 QG2 VAL 77 - HA ARG 103 lone 6 100 - 6 - QG2 VAL 77 - HA ARG 403 lone 6 100 - 6 - QG2 ILE 100 - HA LEU 86 lone 5 62 - 8 - 1610/7.9=1 QG2 ILE 100 - HA LEU 386 lone 5 62 - 8 - 1610/7.8=1 QG1 VAL 77 - HA ARG 103 lone 5 92 - 5 - QG1 VAL 77 - HA ARG 403 lone 5 92 - 5 - ?HB3 LEU 73 - HA ARG 403 lone 4 100 - 4 - QD1 ILE 100 - HA LEU 86 lone 4 66 - 6 - ?HB3 LEU 73 - HA ARG 103 lone 4 100 - 4 - QD1 ILE 100 - HA LEU 386 lone 4 66 - 6 - QQG VAL 104 - HA LEU 86 lone 4 57 - 7 - QQG VAL 104 - HA LEU 386 lone 4 57 - 7 - QG1 VAL 88 - HA ARG 103 lone 4 85 - 4 - QG1 VAL 88 - HA ARG 403 lone 4 85 - 4 - QD2 LEU 118 - HA LEU 386 lone 3 38 - 7 - 887=1, 2.1/886=1 QD2 LEU 118 - HA LEU 86 lone 3 38 - 7 - 887=1, 2.1/886=1 ?HB3 LEU 73 - HA LEU 86 lone 2 68 - 3 - ?HB3 LEU 73 - HA LEU 386 lone 2 68 - 3 - QD1 LEU 122 - HA LEU 86 lone 2 52 - 3 - QD1 LEU 122 - HA LEU 386 lone 2 52 - 3 - QD2 LEU 122 - HA LEU 86 lone 1 50 - 3 - QD2 LEU 122 - HA LEU 386 lone 1 50 - 3 - Peak 3560 from c13no.peaks (7.37, 3.24, 43.81 ppm; 4.22 A): 4 out of 24 assignments used, quality = 0.98: H ARG 103 + QD ARG 103 OK 80 97 - 83 - 5.1=58, 3568/3.3=11, 3.0/3552=11, 3566/3.3=9...(17) H ARG 103 + QD ARG 403 OK 56 97 - 58 - 3.0/3552=6, 3568/3.3=6, 3562/2.5=5, 4.0/449=5...(28) H ILE 100 + QD ARG 403 OK 50 100 - 51 - 3.0/3551=7, 3562/2.5=5, 3568/3.3=4, ~3549=4...(23) H ILE 100 + QD ARG 103 OK 48 100 - 49 - 3.0/3551=6, 3562/2.5=4, 3568/3.3=4, ~3549=3...(22) QE PHE 47 - QD ARG 346 OK 21 97 - 22 - 313/2.2=4, 100/7.2=3, 309/7.8=2, 8.5/1968=2...(11) QE PHE 47 - QD ARG 46 OK 17 97 - 18 - 313/2.1=4, 309/8.1=3, 9.0/1962=2, 1994/8.8=2...(8) QE PHE 47 - QD ARG 403 OK 15 100 - 15 - 313/3.3=2, 3562/2.5=2, 3568/3.3=1, 98/5.6=1 QE PHE 47 - QD ARG 103 OK 14 100 - 14 - 313/3.3=2, 3562/2.5=1, 3568/3.3=1, 98/5.5=1 H TRP 72 - QD ARG 403 OK 11 81 - 13 - 4.6/274=1, 4.5/3561=1, 3568/3.3=1 H TRP 72 - QD ARG 103 OK 10 81 - 13 - 4.5/3561=1, 4.6/274=1, 3568/3.3=1 HZ2 TRP 72 - QD ARG 403 OK 10 100 - 10 - HZ2 TRP 72 - QD ARG 103 lone 10 100 - 9 - H ARG 103 - QD ARG 346 lone 6 93 - 6 - H ARG 103 - QD ARG 46 lone 6 93 - 6 - H GLU 67 - QD ARG 403 lone 6 81 - 7 - H GLU 67 - QD ARG 103 lone 5 81 - 6 - H ILE 100 - QD ARG 346 lone 4 96 - 4 - H ILE 100 - QD ARG 46 lone 4 96 - 4 - HZ2 TRP 72 - QD ARG 346 lone 3 97 - 4 - HZ2 TRP 72 - QD ARG 46 lone 3 97 - 3 - H GLU 67 - QD ARG 346 lone 3 75 - 4 - H GLU 67 - QD ARG 46 lone 3 75 - 4 - H TRP 72 - QD ARG 346 lone 3 75 - 3 - H TRP 72 - QD ARG 46 lone 3 75 - 3 - Peak 3561 from c13no.peaks (7.98, 3.24, 43.81 ppm; 4.44 A): 3 out of 24 assignments used, quality = 0.91: H VAL 104 + QD ARG 103 OK 77 97 - 79 - 5.5=53, 3569/3.3=12, 3.6/3552=10, 3567/3.3=10...(18) H VAL 104 + QD ARG 403 OK 54 97 - 57 - 3569/3.3=7, 3.6/3552=6, 729=5, 3567/3.3=5...(24) H LEU 73 + QD ARG 403 OK 17 92 - 19 - 3569/3.3=2, 749=2, 315/5.3=2, 3567/3.3=1 H LEU 73 - QD ARG 103 OK 17 92 - 18 - 3569/3.3=2, 315/5.1=2, 749=2, 3567/3.3=1 H ARG 70 - QD ARG 403 OK 16 92 - 17 - 3569/3.3=2, 196/4.2=2, 4.6/274=1, 2.9/214=1...(6) H ARG 70 - QD ARG 103 OK 15 92 - 16 - 3569/3.3=2, 196/4.0=2, 2.9/214=1, 4.6/274=1...(6) H GLY 121 - QD ARG 403 OK 14 97 - 15 - 7.0/4007=3, 619/4.2=2, 3569/3.3=2, 3567/3.3=1...(7) H GLY 121 - QD ARG 103 OK 14 97 - 15 - 7.0/4007=2, 619/4.0=2, 3569/3.3=2, 3567/3.3=1...(6) H GLY 121 - QD ARG 346 lone 8 92 - 8 - 617/5.6=1, 1318/2.2=1 H GLY 121 - QD ARG 46 lone 8 92 - 8 - 617/5.5=1, 1318/2.1=1 H GLU 41 - QD ARG 403 lone 8 93 - 8 - H GLU 41 - QD ARG 103 lone 7 93 - 8 - H ARG 124 - QD ARG 403 poor 7 71 - 10 - 7.5/4007=2, 7.5/4008=1 H ARG 124 - QD ARG 103 poor 7 71 - 10 - 7.5/4007=2, 7.5/4008=1 H VAL 104 - QD ARG 346 lone 6 92 - 6 - H ARG 70 - QD ARG 346 lone 6 87 - 7 - 97/7.2=3 H VAL 104 - QD ARG 46 lone 6 92 - 6 - H ARG 70 - QD ARG 46 lone 5 87 - 6 - 97/7.6=2 H LEU 73 - QD ARG 346 lone 5 87 - 6 - H LEU 73 - QD ARG 46 lone 5 87 - 6 - H GLU 41 - QD ARG 346 lone 4 88 - 4 - H GLU 41 - QD ARG 46 lone 3 88 - 4 - 7.8/694=1 H ARG 124 - QD ARG 46 lone 2 66 - 4 - H ARG 124 - QD ARG 346 lone 2 66 - 4 - Peak 3562 from c13no.peaks (7.38, 1.74, 27.63 ppm; 3.84 A): 5 out of 24 assignments used, quality = 0.91: H ARG 103 + HG3 ARG 103 OK 64 85 - 75 - 4.8=50, 3.0/3544=11, 3568/3.0=8, 3566/3.0=6...(16) H ARG 103 + HG3 ARG 403 OK 36 85 - 43 - 3.0/3544=5, 3568/3.0=4, 3560/2.5=4, 3564/1.8=3...(21) H ILE 100 + HG3 ARG 403 OK 34 93 - 37 - 3.0/3549=5, 3560/2.5=3, 3568/3.0=3, 3564/1.8=3...(18) H ILE 100 + HG3 ARG 103 OK 32 93 - 35 - 3.0/3549=5, 3560/2.5=3, 3568/3.0=3, 3564/1.8=3...(16) QE PHE 47 + HG3 ARG 403 OK 11 99 - 11 - 313/3.0=2, 98/4.9=1, 1963/2.5=1 QE PHE 47 - HG3 ARG 103 lone 10 99 - 10 - 313/3.0=2, 1963/2.5=1 H ILE 100 - HG3 ARG 423 poor 9 89 - 10 - 3.0/3549=2, 229/2.5=1 H ILE 100 - HG3 ARG 123 lone 9 89 - 10 - 3.0/3549=2, 229/2.5=1 HZ2 TRP 72 - HG3 ARG 403 lone 6 97 - 6 - HZ2 TRP 72 - HG3 ARG 103 lone 6 97 - 6 - H GLU 67 - HG3 ARG 403 lone 5 96 - 5 - H ARG 103 - HG3 ARG 423 lone 5 81 - 6 - H ARG 103 - HG3 ARG 123 lone 5 81 - 6 - 3994/7.3=1 H GLU 67 - HG3 ARG 103 lone 4 96 - 4 - QE PHE 47 - HG3 ARG 123 lone 4 96 - 4 - QE PHE 47 - HG3 ARG 423 lone 3 96 - 4 - HH2 TRP 72 - HG3 ARG 403 lone 2 78 - 3 - HH2 TRP 72 - HG3 ARG 103 lone 2 78 - 3 - H GLU 67 - HG3 ARG 123 lone 2 92 - 2 - HZ2 TRP 72 - HG3 ARG 423 lone 2 93 - 2 - H GLU 67 - HG3 ARG 423 lone 2 92 - 2 - HZ2 TRP 72 - HG3 ARG 123 lone 1 93 - 2 - HH2 TRP 72 - HG3 ARG 423 lone 1 74 - 1 - HH2 TRP 72 - HG3 ARG 123 lone 1 74 - 1 - Peak 3563 from c13no.peaks (7.82, 1.74, 27.63 ppm; 4.09 A): 4 out of 16 assignments used, quality = 0.95: H ARG 123 + HG3 ARG 123 OK 78 93 - 84 - 4.9=56, 2.9/1232=14, 3565/1.8=13, 1300/2.5=12...(18) H ARG 123 + HG3 ARG 423 OK 67 93 - 73 - 4048/2.5=13, 3565/1.8=11, 2.9/1232=11, 612/2.5=10...(24) H LEU 118 + HG3 ARG 423 OK 13 83 - 16 - 4041/2.5=3, 4044/1.8=2, 4048/2.5=2, 2.9/3544=1 H LEU 118 + HG3 ARG 123 OK 13 83 - 16 - 4041/2.5=3, 4044/1.8=2, 4048/2.5=2, 2.9/3544=1 H ARG 123 - HG3 ARG 403 lone 8 97 - 8 - 3565/1.8=2, 2.9/1232=1 H ARG 123 - HG3 ARG 103 lone 8 97 - 8 - 3565/1.8=1, 2.9/1232=1 H GLU 114 - HG3 ARG 423 lone 6 89 - 7 - 4044/1.8=1, 4041/2.5=1 H GLU 114 - HG3 ARG 123 lone 6 89 - 7 - 4044/1.8=1, 4041/2.5=1 H LEU 118 - HG3 ARG 403 lone 6 87 - 7 - 2.9/3544=1 H LEU 118 - HG3 ARG 103 lone 5 87 - 6 - 2.9/3544=1 H ALA 61 - HG3 ARG 423 lone 3 64 - 5 - H ALA 61 - HG3 ARG 123 lone 3 64 - 5 - H GLU 114 - HG3 ARG 403 lone 2 93 - 2 - H GLU 114 - HG3 ARG 103 lone 2 93 - 2 - H ALA 61 - HG3 ARG 403 lone 2 68 - 3 - H ALA 61 - HG3 ARG 103 lone 2 68 - 3 - Peak 3564 from c13no.peaks (7.38, 1.83, 27.63 ppm; 3.96 A): 5 out of 36 assignments used, quality = 0.95: H ARG 103 + HG2 ARG 103 OK 68 85 - 80 - 4.8=56, 4.0/448=14, 3562/1.8=10, 3.0/3545=8...(16) H ARG 103 + HG2 ARG 403 OK 41 85 - 49 - 3562/1.8=5, 3568/3.0=4, 3560/2.5=4, 4.0/448=4...(23) H ILE 100 + HG2 ARG 403 OK 38 93 - 41 - 3562/1.8=5, 3.0/3548=4, ~3549=4, 3560/2.5=4...(17) H ILE 100 + HG2 ARG 103 OK 36 93 - 39 - 3562/1.8=5, 3.0/3548=4, ~3549=4, 3560/2.5=4...(17) HZ2 TRP 72 + HG LEU 86 OK 31 60 - 53 - 194/2.1=15, 191/2.9=8, ~260=8, 193/2.1=6...(15) HZ2 TRP 72 - HG LEU 386 OK 31 60 - 53 - 194/2.1=15, ~260=8, 191/3.0=8, 193/2.1=6...(15) HH2 TRP 72 - HG LEU 386 OK 17 44 - 38 - ~194=9, ~191=4, ~193=3, ~3081=3...(14) HH2 TRP 72 - HG LEU 86 OK 17 44 - 38 - ~194=9, ~191=4, 3072/2.9=4, ~3081=3...(14) QE PHE 47 - HG LEU 86 OK 16 63 - 25 - 315/2.9=4, 3078/2.1=3, 2.2/296=2, ~3077=2...(12) QE PHE 47 - HG LEU 386 OK 16 63 - 25 - 315/3.0=4, 3078/2.1=3, 2.2/296=2, ~3077=2...(11) QE PHE 47 - HG2 ARG 403 OK 12 99 - 12 - 313/3.0=2, 3562/1.8=2, 98/4.9=1, 1963/2.5=1 H ILE 100 - HG2 ARG 123 OK 11 87 - 13 - 3562/1.8=1, 3.0/3548=1, ~3549=1, 229/2.5=1 H ILE 100 - HG2 ARG 423 OK 11 87 - 13 - 3562/1.8=1, 3.0/3548=1, ~3549=1, 229/2.5=1 QE PHE 47 - HG2 ARG 103 OK 11 99 - 11 - 313/3.0=2, 3562/1.8=2, 1963/2.5=1, 98/5.6=1 H ARG 103 - HG LEU 86 poor 8 49 - 17 - 3078/2.1=1, ~825=1, ~338=1, 4.0/448=1...(8) H ARG 103 - HG LEU 386 poor 8 49 - 16 - 3078/2.1=1, ~825=1, ~338=1, 4.0/448=1...(7) HZ2 TRP 72 - HG2 ARG 403 lone 7 97 - 7 - HZ2 TRP 72 - HG2 ARG 103 lone 7 97 - 7 - H ARG 103 - HG2 ARG 123 lone 6 78 - 8 - 3994/7.3=1 H ARG 103 - HG2 ARG 423 lone 6 78 - 8 - 3994/7.8=1 H GLU 67 - HG2 ARG 403 lone 6 96 - 6 - H GLU 67 - HG2 ARG 103 lone 5 96 - 5 - H GLU 67 - HG LEU 386 lone 5 58 - 9 - 954/3.0=2, 3078/2.1=1, 215/4.3=1 H GLU 67 - HG LEU 86 lone 5 58 - 9 - 954/2.9=2, 3078/2.1=1, 215/3.6=1 QE PHE 47 - HG2 ARG 123 lone 4 94 - 4 - QE PHE 47 - HG2 ARG 423 lone 4 94 - 4 - H ILE 100 - HG LEU 386 lone 4 56 - 7 - H ILE 100 - HG LEU 86 lone 4 56 - 7 - HH2 TRP 72 - HG2 ARG 403 lone 3 78 - 4 - HH2 TRP 72 - HG2 ARG 103 lone 3 78 - 3 - HZ2 TRP 72 - HG2 ARG 423 lone 2 91 - 2 - HZ2 TRP 72 - HG2 ARG 123 lone 2 91 - 2 - H GLU 67 - HG2 ARG 123 lone 2 90 - 2 - H GLU 67 - HG2 ARG 423 lone 2 90 - 2 - HH2 TRP 72 - HG2 ARG 423 lone 1 72 - 2 - HH2 TRP 72 - HG2 ARG 123 lone 1 72 - 2 - Peak 3565 from c13no.peaks (7.82, 1.83, 27.63 ppm; 3.95 A): 4 out of 24 assignments used, quality = 0.93: H ARG 123 + HG2 ARG 123 OK 74 91 - 81 - 4.9=51, 4043/1.8=13, 1300/2.5=11, 612/2.5=10...(15) H ARG 123 + HG2 ARG 423 OK 66 91 - 73 - 4048/2.5=12, 4043/1.8=11, 612/2.5=9, 1301=8...(25) H LEU 118 + HG2 ARG 423 OK 12 80 - 15 - 4041/2.5=3, 4043/1.8=2, 4048/2.5=2, 591/5.0=1 H LEU 118 + HG2 ARG 123 OK 12 80 - 15 - 4041/2.5=3, 4043/1.8=2, 4048/2.5=2, 591/5.2=1 H ARG 123 - HG2 ARG 403 lone 9 97 - 9 - 3563/1.8=1 H ARG 123 - HG2 ARG 103 lone 9 97 - 9 - 3563/1.8=1 H GLU 114 - HG2 ARG 423 lone 6 87 - 6 - 4043/1.8=1 H GLU 114 - HG2 ARG 123 lone 5 87 - 6 - 4043/1.8=1 H LEU 118 - HG2 ARG 403 lone 5 87 - 6 - H LEU 118 - HG2 ARG 103 lone 5 87 - 6 - H GLU 114 - HG LEU 386 lone 3 56 - 6 - 1278/2.1=1 H GLU 114 - HG LEU 86 lone 3 56 - 5 - 1278/2.1=1 H ALA 61 - HG2 ARG 423 lone 3 62 - 4 - H ALA 61 - HG2 ARG 123 lone 3 62 - 4 - H ARG 123 - HG LEU 86 lone 3 60 - 4 - H ARG 123 - HG LEU 386 lone 3 60 - 4 - H GLU 114 - HG2 ARG 403 lone 2 93 - 2 - H GLU 114 - HG2 ARG 103 lone 2 93 - 2 - H LEU 118 - HG LEU 386 lone 2 50 - 4 - H LEU 118 - HG LEU 86 lone 2 50 - 4 - H ALA 61 - HG2 ARG 403 lone 1 68 - 2 - H ALA 61 - HG2 ARG 103 lone 1 68 - 2 - H ALA 61 - HG LEU 386 lone 0 37 - 1 - H ALA 61 - HG LEU 86 lone 0 37 - 1 - Peak 3566 from c13no.peaks (7.36, 1.92, 31.19 ppm; 3.68 A): 3 out of 36 assignments used, quality = 0.96: H ARG 103 + HB3 ARG 103 OK 88 100 - 88 - 4.0=77, 3568/1.8=13, 239/3.0=7, 486/4.3=5...(17) H ARG 103 + HB3 ARG 403 OK 44 100 - 44 - 3568/1.8=7, 3.0/3541=5, 3536/3.0=4, 486/4.2=4...(21) H ILE 100 + HB3 ARG 403 OK 34 100 - 35 - 3568/1.8=5, 486/4.2=3, 3560/3.3=3, 3562/3.0=3...(19) H ILE 100 - HB3 ARG 103 OK 33 100 - 34 - 3568/1.8=5, 486/4.3=3, 3560/3.3=3, 3562/3.0=2...(18) QE PHE 47 - QB ARG 46 OK 14 56 - 26 - 7.6=11, 309/6.3=4, 9.0/664=3, 6.5/677=2...(7) QE PHE 47 - QB ARG 346 OK 14 56 - 25 - 313=4, 100/5.9=3, 309/6.1=3, 9.0/664=2...(12) QE PHE 47 - HB3 ARG 403 OK 13 97 - 13 - 313=3, 3568/1.8=2, 98/4.2=1 QE PHE 47 - HB3 ARG 103 OK 12 97 - 13 - 313=3, 3568/1.8=2, 98/4.3=1 H TRP 72 - HB3 ARG 403 lone 7 96 - 7 - 3568/1.8=1 H TRP 72 - HB3 ARG 103 lone 7 96 - 7 - 3568/1.8=1 HZ2 TRP 72 - HB3 ARG 403 lone 6 99 - 6 - HZ2 TRP 72 - HB3 ARG 103 lone 6 99 - 6 - HZ2 TRP 72 - QB ARG 346 lone 4 59 - 7 - 199/8.5=2, 1843/7.1=1 HZ2 TRP 72 - QB ARG 46 lone 4 59 - 7 - 199/8.9=2, 1843/7.8=1 H GLU 67 - HB3 ARG 403 lone 3 57 - 5 - H GLU 67 - HB3 ARG 103 lone 3 57 - 5 - H TRP 72 - QB ARG 346 lone 2 55 - 3 - H ARG 103 - QB ARG 346 lone 2 62 - 3 - H ARG 103 - QB ARG 46 lone 2 62 - 3 - H TRP 72 - QB ARG 46 lone 2 55 - 3 - H ILE 100 - QB ARG 346 lone 2 61 - 2 - H ILE 100 - QB ARG 46 lone 1 61 - 2 - H ILE 100 - HB2 ARG 424 lone 1 45 - 2 - H ILE 100 - HB2 ARG 124 lone 1 45 - 2 - QE PHE 47 - HB2 ARG 124 lone 1 41 - 2 - QE PHE 47 - HB2 ARG 424 lone 1 41 - 2 - H GLU 67 - QB ARG 346 lone 1 29 - 3 - H GLU 67 - QB ARG 46 lone 1 29 - 3 - H ARG 103 - HB2 ARG 424 lone 1 46 - 2 - H ARG 103 - HB2 ARG 124 lone 1 46 - 2 - HZ2 TRP 72 - HB2 ARG 424 lone 1 44 - 1 - HZ2 TRP 72 - HB2 ARG 124 lone 1 44 - 1 - H TRP 72 - HB2 ARG 424 lone 1 40 - 1 - H TRP 72 - HB2 ARG 124 lone 0 40 - 1 - H GLU 67 - HB2 ARG 424 lone 0 20 - 0 - H GLU 67 - HB2 ARG 124 lone 0 20 - 0 - Peak 3567 from c13no.peaks (7.98, 1.92, 31.19 ppm; 3.96 A): 2 out of 36 assignments used, quality = 0.93: H VAL 104 + HB3 ARG 103 OK 87 97 - 90 - 4.3=79, 3569/1.8=14, 726/4.8=7, 486/4.0=6...(20) H VAL 104 + HB3 ARG 403 OK 47 97 - 49 - 3569/1.8=8, 3537/3.0=5, 3.6/3541=5, 3582/5.1=5...(20) H ARG 124 - HB2 ARG 124 OK 26 26 - 98 - 4.0=96, 1339/2.5=10, ~573=8, 1338/1.8=8...(10) H ARG 124 - HB2 ARG 424 OK 16 26 - 61 - 2.9/572=11, 4056/3.0=9, 1339/2.5=8, ~1242=8...(15) H GLY 121 - HB3 ARG 403 OK 13 97 - 14 - 619/3.0=2, 3569/1.8=2, 1318=1, 3561/3.3=1 H GLY 121 - HB3 ARG 103 OK 13 97 - 13 - 619/3.0=2, 3569/1.8=2, 1318=1, 3561/3.3=1 H LEU 73 - HB3 ARG 403 OK 12 92 - 13 - 3569/1.8=2, 315/4.0=2, 3561/3.3=1, 3537/3.0=1 H LEU 73 - HB3 ARG 103 OK 12 92 - 13 - 3569/1.8=2, 315/4.0=2, 3561/3.3=1, 3537/3.0=1 H ARG 70 - HB3 ARG 103 OK 11 92 - 12 - 3569/1.8=2, 196/3.0=2, 3561/3.3=1 H ARG 70 - HB3 ARG 403 OK 11 92 - 12 - 3569/1.8=2, 196/3.0=2, 3561/3.3=1 H GLU 41 - HB3 ARG 103 lone 6 93 - 6 - H GLU 41 - HB3 ARG 403 lone 5 93 - 6 - H GLY 121 - QB ARG 346 lone 5 56 - 9 - 617/4.0=2, 97/5.9=1, 1318=1 H GLY 121 - QB ARG 46 lone 5 56 - 9 - 617/4.0=2, 97/5.9=1, 1318=1 H ARG 124 - HB3 ARG 403 lone 5 71 - 7 - H ARG 124 - HB3 ARG 103 lone 5 71 - 7 - H ARG 70 - QB ARG 346 lone 3 52 - 6 - 97/5.9=3, 195/7.6=1 H ARG 70 - QB ARG 46 lone 3 52 - 6 - 97/5.9=3 H LEU 73 - QB ARG 346 lone 3 52 - 5 - H LEU 73 - QB ARG 46 lone 2 52 - 5 - H LEU 73 - HB2 ARG 424 lone 2 38 - 6 - 4056/3.0=1, 4059/1.8=1 H LEU 73 - HB2 ARG 124 lone 2 38 - 6 - 4056/3.0=1, 4059/1.8=1 H VAL 104 - QB ARG 346 lone 2 56 - 4 - H VAL 104 - QB ARG 46 lone 2 56 - 3 - H GLU 41 - QB ARG 346 lone 1 53 - 2 - H GLU 41 - QB ARG 46 lone 1 53 - 2 - H ARG 124 - QB ARG 346 lone 1 37 - 2 - H ARG 124 - QB ARG 46 lone 1 37 - 2 - H VAL 104 - HB2 ARG 424 lone 1 41 - 2 - H VAL 104 - HB2 ARG 124 lone 1 41 - 2 - H GLU 41 - HB2 ARG 424 lone 1 39 - 2 - H GLU 41 - HB2 ARG 124 lone 1 39 - 2 - H GLY 121 - HB2 ARG 424 lone 0 41 - 1 - H GLY 121 - HB2 ARG 124 lone 0 41 - 1 - H ARG 70 - HB2 ARG 424 lone 0 38 - 1 - H ARG 70 - HB2 ARG 124 lone 0 38 - 1 - Peak 3568 from c13no.peaks (7.36, 2.00, 31.19 ppm; 3.58 A): 3 out of 12 assignments used, quality = 0.95: H ARG 103 + HB2 ARG 103 OK 85 100 - 85 - 4.0=70, 3566/1.8=10, 4.8/448=9, 239/3.0=6...(17) H ARG 103 + HB2 ARG 403 OK 44 100 - 45 - 3.0/446=5, 3566/1.8=5, 3536/3.0=3, 486/4.2=3...(23) H ILE 100 + HB2 ARG 403 OK 35 100 - 35 - 3566/1.8=4, 486/4.2=3, 3560/3.3=3, 3562/3.0=2...(19) H ILE 100 - HB2 ARG 103 OK 34 100 - 34 - 3566/1.8=4, 486/4.3=3, 3560/3.3=2, 3562/3.0=2...(19) QE PHE 47 - HB2 ARG 403 OK 10 97 - 11 - 313/1.8=2, 98/4.2=1 QE PHE 47 - HB2 ARG 103 OK 10 97 - 10 - 313/1.8=2, 98/4.3=1 H TRP 72 - HB2 ARG 403 lone 8 96 - 9 - H TRP 72 - HB2 ARG 103 lone 8 96 - 8 - HZ2 TRP 72 - HB2 ARG 403 lone 6 99 - 6 - HZ2 TRP 72 - HB2 ARG 103 lone 6 99 - 6 - H GLU 67 - HB2 ARG 403 lone 3 57 - 5 - H GLU 67 - HB2 ARG 103 lone 3 57 - 4 - Peak 3569 from c13no.peaks (7.98, 2.00, 31.19 ppm; 3.98 A): 2 out of 12 assignments used, quality = 0.94: H VAL 104 + HB2 ARG 103 OK 87 97 - 91 - 4.3=80, 3567/1.8=11, 5.6/448=8, 4.7/3568=7...(19) H VAL 104 + HB2 ARG 403 OK 50 97 - 53 - 3567/1.8=6, 3.6/446=6, 3537/3.0=5, 3582/5.1=5...(22) H ARG 70 - HB2 ARG 403 OK 15 92 - 16 - 196/3.0=2, 989=2, 3567/1.8=1, 3561/3.3=1 H ARG 70 - HB2 ARG 103 OK 14 92 - 16 - 196/3.0=2, 989=2, 3567/1.8=1, 3561/3.3=1 H LEU 73 - HB2 ARG 403 OK 14 92 - 15 - 3.0/449=2, 315/4.0=2, 3567/1.8=2, 3561/3.3=1 H LEU 73 - HB2 ARG 103 OK 14 92 - 15 - 3.0/449=2, 315/4.0=2, 3567/1.8=2, 3561/3.3=1 H GLY 121 - HB2 ARG 403 OK 11 97 - 11 - 619/3.0=2, 3567/1.8=2, 3561/3.3=1 H GLY 121 - HB2 ARG 103 OK 11 97 - 11 - 619/3.0=2, 3567/1.8=2, 3561/3.3=1, 3582/4.8=1 H GLU 41 - HB2 ARG 103 lone 6 93 - 6 - H GLU 41 - HB2 ARG 403 lone 5 93 - 6 - H ARG 124 - HB2 ARG 403 lone 5 71 - 6 - H ARG 124 - HB2 ARG 103 lone 4 71 - 6 - Peak 3570 from c13no.peaks (4.17, 3.80, 65.63 ppm; 4.90 A): 4 out of 14 assignments used, quality = 0.99: HA ARG 103 + HA VAL 104 OK 84 93 - 90 - 5.4=76, 3578/2.3=11, ~3569=8, 5.1/3586=7...(19) HA ARG 103 + HA VAL 404 OK 60 93 - 65 - 3.6/3574=9, 3578/2.4=8, 4.9/681=7, 3537/3.0=7...(27) HA PRO 98 + HA VAL 404 OK 55 99 - 55 - 3578/2.4=7, 3448/7.4=5, 6.5/3587=4, 739/3.0=4...(26) HA PRO 98 + HA VAL 104 OK 53 99 - 53 - 3578/2.3=6, 3448/6.9=5, 6.5/3587=4, 739/3.0=4...(25) HA GLU 99 - HA VAL 404 OK 34 89 - 39 - 3.4/3587=8, 3.6/3572=4, 3578/2.4=3, 7.0/3480=2...(18) HA GLU 99 - HA VAL 104 OK 33 89 - 38 - 3.4/3587=8, 3.6/3572=4, 3578/2.3=3, 2031/5.8=2...(18) HA LEU 118 - HA VAL 404 OK 21 73 - 28 - 3.0/3586=6, 3.8/3941=4, ~3593=3, 3.8/3938=2...(10) HA LEU 118 - HA VAL 104 OK 21 73 - 28 - 3.0/3586=6, 3.8/3941=4, ~3593=3, 3.8/3938=2...(10) HA LEU 86 - HA VAL 104 OK 11 78 - 14 - 446/5.8=1, 739/3.0=1, 3578/2.3=1, 3541/5.8=1 HA LEU 86 - HA VAL 404 OK 11 78 - 14 - 446/6.0=1, 739/3.0=1, 3578/2.4=1, 5.6/3587=1 HA GLU 76 - HA VAL 404 lone 4 71 - 5 - HA GLU 76 - HA VAL 104 lone 4 71 - 5 - HA PHE 50 - HA VAL 404 lone 3 65 - 4 - HA PHE 50 - HA VAL 104 lone 2 65 - 4 - Peak 3571 from c13no.peaks (6.90, 3.80, 65.63 ppm; 5.30 A): 5 out of 12 assignments used, quality = 0.92: HE22 GLN 107 + HA VAL 104 OK 58 100 - 58 - 2.3/3588=13, 1.7/3573=13, 488=11, 512/3.6=9...(14) HE22 GLN 107 + HA VAL 404 OK 58 100 - 58 - 2.3/3588=13, 1.7/3573=13, 488=11, 512/3.6=9...(13) QD PHE 92 + HA VAL 104 OK 22 87 - 26 - ~3580=12, 3579/2.3=2, 148/3590=2, 2.2/112=2 QD PHE 92 + HA VAL 404 OK 22 87 - 26 - ~3580=12, 3579/2.4=2, 148/3590=2, 2.2/112=2 HZ PHE 92 + HA VAL 404 OK 22 99 - 22 - ~3580=12, 182/3590=2, 2.2/112=2, 3.8/107=1 HZ PHE 92 - HA VAL 104 OK 22 99 - 22 - ~3580=12, 182/3590=2, 2.2/112=2, 3.8/107=1 HE22 GLN 59 - HA VAL 104 OK 15 93 - 16 - 3.5/3588=4, 1.7/843=2, 866=2, 6.8/3575=2 HE22 GLN 59 - HA VAL 404 OK 14 93 - 15 - 3.5/3588=4, 1.7/843=2, 866=2, 6.8/3575=2 H PHE 50 - HA VAL 404 lone 4 100 - 4 - HE22 GLN 64 - HA VAL 404 lone 4 60 - 6 - ~3585=3 H PHE 50 - HA VAL 104 lone 4 100 - 4 - HE22 GLN 64 - HA VAL 104 lone 4 60 - 6 - ~3585=3 Peak 3572 from c13no.peaks (7.37, 3.80, 65.63 ppm; 5.15 A): 4 out of 12 assignments used, quality = 0.99: H ARG 103 + HA VAL 104 OK 87 97 - 89 - 5.8=68, 486/3.0=11, 3.7/3586=10, 3583/2.3=9...(18) H ARG 103 + HA VAL 404 OK 66 97 - 68 - 3.7/3586=8, 4.7/3574=8, 3583/2.4=8, 486/3.0=8...(27) H ILE 100 + HA VAL 404 OK 64 100 - 64 - 4.3/3587=7, ~737=7, 486/3.0=6, 3583/2.4=6...(30) H ILE 100 + HA VAL 104 OK 61 100 - 62 - 4.3/3587=7, ~737=7, 3583/2.3=6, 486/3.0=6...(29) QE PHE 47 - HA VAL 404 OK 26 100 - 26 - 91/3.6=4, 98/3.0=3, 3583/2.4=3, ~97=2...(6) QE PHE 47 - HA VAL 104 OK 24 100 - 24 - 91/3.6=4, 98/3.0=3, 3583/2.3=3, ~97=2...(7) H TRP 72 - HA VAL 404 OK 13 81 - 16 - 7.3/3590=2, 4.5/3574=2, 486/3.0=1, 3583/2.4=1...(6) H TRP 72 - HA VAL 104 OK 13 81 - 15 - 7.3/3590=2, 4.5/3574=2, 486/3.0=1, 3583/2.3=1...(6) HZ2 TRP 72 - HA VAL 404 OK 12 100 - 12 - 3583/2.4=1, 486/3.0=1 H GLU 67 - HA VAL 404 OK 12 81 - 15 - 495/3.6=2, 7.8/3575=1, 3583/2.4=1 HZ2 TRP 72 - HA VAL 104 OK 12 100 - 11 - 3583/2.3=1, 486/3.0=1 H GLU 67 - HA VAL 104 OK 11 81 - 14 - 495/3.6=2 Peak 3573 from c13no.peaks (7.48, 3.80, 65.63 ppm; 4.52 A): 4 out of 6 assignments used, quality = 0.90: HE21 GLN 107 + HA VAL 104 OK 49 100 - 49 - 489=13, 2.3/3588=10, 1.7/488=9, 3584/2.3=6...(12) HE21 GLN 107 + HA VAL 404 OK 49 100 - 49 - 489=13, 2.3/3588=10, 1.7/488=9, 3584/2.4=6...(12) H GLN 107 + HA VAL 104 OK 38 81 - 47 - 3584/2.3=8, 509/3.6=7, 4.4/3588=7, 490/6.9=6...(16) H GLN 107 + HA VAL 404 OK 36 81 - 45 - 4.4/3588=7, 3584/2.4=6, 509/3.6=6, 528=4...(18) H SER 111 - HA VAL 404 lone 5 60 - 9 - 3584/2.4=1 H SER 111 - HA VAL 104 lone 5 60 - 9 - 3584/2.3=2 Peak 3574 from c13no.peaks (7.98, 3.80, 65.63 ppm; 3.84 A): 2 out of 12 assignments used, quality = 0.99: H VAL 104 + HA VAL 104 OK 97 97 - 100 - 3.0=100 H VAL 104 + HA VAL 404 OK 60 97 - 63 - 3582/2.4=9, 494/3.6=8, 724=8, 2.9/681=8...(26) H ARG 70 - HA VAL 404 OK 15 92 - 17 - 494/3.6=2, 3582/2.4=2, 4.3/2541=2, 4.3/2546=1...(6) H ARG 70 - HA VAL 104 OK 15 92 - 16 - 494/3.6=2, 3582/2.3=2, 4.3/2541=1, 4.3/2546=1...(6) H LEU 73 - HA VAL 404 OK 11 92 - 12 - 3.8/3590=2, 3582/2.4=1, 494/3.6=1 H LEU 73 - HA VAL 104 OK 11 92 - 12 - 3.8/3590=2, 3582/2.3=1, 494/3.6=1 H GLY 121 - HA VAL 404 OK 11 97 - 11 - 3582/2.4=2, 494/3.6=1 H GLY 121 - HA VAL 104 OK 11 97 - 11 - 3582/2.3=2, 494/3.6=1 H GLU 41 - HA VAL 404 lone 8 93 - 8 - 494/3.6=1 H GLU 41 - HA VAL 104 lone 8 93 - 8 - 494/3.6=1 H ARG 124 - HA VAL 404 lone 3 71 - 4 - H ARG 124 - HA VAL 104 lone 3 71 - 4 - Peak 3575 from c13no.peaks (8.58, 3.80, 65.63 ppm; 4.39 A): 2 out of 8 assignments used, quality = 1.00: H GLN 105 + HA VAL 104 OK 100 100 - 100 - 3.6=100 H GLN 105 + HA VAL 404 OK 68 100 - 69 - 494/3.0=12, 3581/2.4=11, 515=10, 3.6/681=8...(25) H GLU 60 - HA VAL 404 OK 21 100 - 21 - 3581/2.4=3, 5.1/3588=2, 3602/5.4=2, 637/3.0=2...(9) H GLU 60 - HA VAL 104 OK 21 100 - 21 - 3581/2.3=3, 5.1/3588=2, 3602/5.4=2, 637/3.0=2...(9) H CYS 69 - HA VAL 404 OK 21 98 - 21 - 198/3.0=3, 3581/2.4=2, 4.0/2541=2, 4.0/2546=2...(10) H CYS 69 - HA VAL 104 OK 20 98 - 20 - 198/3.0=3, 3581/2.3=2, 4.0/2541=2, 4.0/2546=2...(8) H GLY 39 - HA VAL 404 lone 10 100 - 10 - 3581/2.4=2, 637/3.0=1, 646/7.4=1 H GLY 39 - HA VAL 104 lone 10 100 - 10 - 3581/2.3=1, 646/6.9=1, 637/3.0=1 Peak 3576 from c13no.peaks (7.98, 1.97, 32.55 ppm; 3.58 A): 4 out of 24 assignments used, quality = 0.92: H VAL 104 + HB VAL 104 OK 79 97 - 82 - 4.0=74, 726/1.9=13, 494/4.4=6, 3604/6.2=3...(8) H VAL 104 + HB VAL 404 OK 43 97 - 45 - 3582/1.9=9, 728=6, 3574/3.0=6, 494/4.4=6...(12) H VAL 104 + HB3 PRO 398 OK 18 68 - 27 - 739/2.3=3, 735/2.3=2, 728=2, 2.9/456=2...(12) H VAL 104 + HB3 PRO 98 OK 17 68 - 26 - 739/2.3=3, 735/2.3=2, 728=2, 2.9/456=2...(11) H ARG 70 - HB VAL 404 lone 9 92 - 9 - 3582/1.9=2, 3574/3.0=2, 494/4.4=1 H ARG 70 - HB VAL 104 lone 8 92 - 9 - 3582/1.9=2, 3574/3.0=1, 494/4.4=1 H LEU 73 - HB VAL 404 lone 7 92 - 8 - 3.8/3589=2, 3582/1.9=1, 3574/3.0=1 H LEU 73 - HB VAL 104 lone 7 92 - 8 - 3.8/3589=2, 3582/1.9=1, 3574/3.0=1 H GLY 121 - HB VAL 404 lone 7 97 - 8 - 3582/1.9=2, 3574/3.0=1 H GLY 121 - HB VAL 104 lone 7 97 - 7 - 3582/1.9=2, 3574/3.0=1 H GLU 41 - HB VAL 404 lone 5 93 - 5 - 3582/1.9=1 H GLU 41 - HB VAL 104 lone 5 93 - 5 - H GLU 41 - HB3 PRO 398 lone 4 64 - 6 - H GLU 41 - HB3 PRO 98 lone 3 64 - 5 - H ARG 124 - HB3 PRO 398 lone 3 45 - 6 - 1330/5.0=5 H ARG 124 - HB3 PRO 98 lone 3 45 - 6 - 1330/5.0=4 H ARG 124 - HB VAL 104 lone 2 71 - 3 - H ARG 124 - HB VAL 404 lone 2 71 - 3 - H LEU 73 - HB3 PRO 398 lone 2 63 - 3 - H LEU 73 - HB3 PRO 98 lone 2 63 - 3 - H ARG 70 - HB3 PRO 398 lone 1 63 - 2 - H ARG 70 - HB3 PRO 98 lone 1 63 - 2 - H GLY 121 - HB3 PRO 398 lone 1 68 - 2 - H GLY 121 - HB3 PRO 98 lone 1 68 - 2 - Peak 3577 from c13no.peaks (8.58, 1.97, 32.55 ppm; 3.94 A): 2 out of 16 assignments used, quality = 0.92: H GLN 105 + HB VAL 104 OK 84 100 - 84 - 4.4=70, 1219/1.9=14, 494/4.0=9, ~3601=7...(12) H GLN 105 + HB VAL 404 OK 49 100 - 49 - 3581/1.9=10, 494/3.9=8, 3575/3.0=6, 3.6/456=5...(16) H GLN 105 - HB3 PRO 398 OK 19 74 - 26 - 513/2.3=4, 1215/1.8=3, 1216/2.3=2, 3.6/456=2...(12) H GLN 105 - HB3 PRO 98 OK 17 74 - 23 - 513/2.3=3, 1215/1.8=3, 3.6/456=2, 3.6/454=2...(11) H GLY 39 - HB3 PRO 398 OK 15 74 - 20 - 114/5.0=7, 640/3.0=5, 1561/3.0=3, ~1557=1 H GLY 39 - HB3 PRO 98 OK 14 74 - 20 - 114/5.0=7, 640/3.0=5, 1561/3.0=2, ~1557=1 H GLU 60 - HB VAL 104 OK 12 100 - 12 - 3581/1.9=3, 3575/3.0=2, 637/4.0=1 H GLU 60 - HB VAL 404 OK 11 100 - 11 - 3581/1.9=3, 3575/3.0=2, 637/3.9=1 H CYS 69 - HB VAL 404 OK 11 98 - 11 - 3581/1.9=2, 198/3.9=2, 3575/3.0=2 H CYS 69 - HB VAL 104 OK 10 98 - 10 - 3581/1.9=2, 198/4.0=2, 3575/3.0=2 H GLY 39 - HB VAL 104 lone 6 100 - 6 - 3581/1.9=1 H GLY 39 - HB VAL 404 lone 6 100 - 6 - 3581/1.9=1 H GLU 60 - HB3 PRO 398 lone 4 74 - 5 - H GLU 60 - HB3 PRO 98 lone 4 74 - 5 - H CYS 69 - HB3 PRO 398 lone 1 70 - 2 - H CYS 69 - HB3 PRO 98 lone 1 70 - 2 - Peak 3578 from c13no.peaks (4.17, 0.87, 22.46 ppm; 3.90 A): 4 out of 14 assignments used, quality = 0.96: HA ARG 103 + QQG VAL 104 OK 74 93 - 79 - 4.9=50, 3.6/726=10, 5.1/3593=6, 3.0/3583=5...(25) HA ARG 103 + QQG VAL 404 OK 55 93 - 60 - 3.6/3582=7, 5.1/3593=6, 3537/3.2=4, 3.0/3583=4...(34) HA PRO 98 + QQG VAL 404 OK 46 99 - 46 - 3448/6.2=4, 2.3/3596=3, 3570/2.4=3, 2.3/456=3...(26) HA PRO 98 + QQG VAL 104 OK 42 99 - 43 - 3448/6.3=4, 3570/2.3=3, 2.3/3596=3, 739/2.9=3...(24) HA GLU 99 - QQG VAL 404 OK 24 89 - 27 - 3.6/3583=3, ~3587=3, 3570/2.4=2, 8.2/3597=2...(11) HA GLU 99 - QQG VAL 104 OK 23 89 - 27 - 3.6/3583=3, ~3587=3, 3570/2.3=2, 8.2/3597=2...(9) HA LEU 118 - QQG VAL 104 OK 12 73 - 17 - 3.0/3593=3, ~3586=2, 739/2.9=2, 3.0/3595=1...(6) HA LEU 118 - QQG VAL 404 OK 12 73 - 16 - 3.0/3593=3, ~3586=2, 739/3.2=1, 3.0/3595=1 HA LEU 86 - QQG VAL 104 poor 8 78 - 10 - 446/4.8=1 HA LEU 86 - QQG VAL 404 poor 8 78 - 10 - HA GLU 76 - QQG VAL 404 lone 4 71 - 5 - HA GLU 76 - QQG VAL 104 lone 4 71 - 5 - HA PHE 50 - QQG VAL 104 lone 2 65 - 3 - HA PHE 50 - QQG VAL 404 lone 2 65 - 3 - Peak 3579 from c13no.peaks (6.93, 0.87, 22.46 ppm; 4.71 A): 8 out of 8 assignments used, quality = 0.92: H LEU 96 + QQG VAL 104 OK 35 99 - 35 - 4.8/3592=12, 4.8/3591=11, 462/3597=2, 4101/8.7=2...(9) H LEU 96 + QQG VAL 404 OK 34 99 - 35 - 4.8/3592=13, 4.8/3591=11, 462/3597=2, 4.8/681=2...(8) HE22 GLN 107 + QQG VAL 104 OK 31 65 - 47 - ~3573=8, ~489=8, 1.7/3584=7, ~3588=7...(12) QD PHE 92 + QQG VAL 104 OK 30 98 - 31 - 2.2/3580=15, 3.7/3231=5, 153/3592=3, 148/3591=3...(6) HE22 GLN 107 + QQG VAL 404 OK 30 65 - 46 - 1.7/3584=8, ~3573=7, ~489=7, ~3588=7...(11) QD PHE 92 + QQG VAL 404 OK 30 98 - 30 - 2.2/3580=15, 3.7/3231=5, 153/3592=3, 148/3591=3...(6) HE22 GLN 59 + QQG VAL 404 OK 13 95 - 14 - ~3588=2, 866/2.4=1, ~843=1, ~2220=1...(6) HE22 GLN 59 + QQG VAL 104 OK 12 95 - 13 - ~3588=2, 866/2.3=1, ~843=1, 6.8/3581=1 Peak 3580 from c13no.peaks (7.05, 0.87, 22.46 ppm; 4.97 A): 2 out of 6 assignments used, quality = 0.46: QE PHE 92 + QQG VAL 404 OK 27 100 - 27 - 2.2/3579=6, 167/3592=4, 5.6/3231=3, 165/3591=3...(10) QE PHE 92 + QQG VAL 104 OK 27 100 - 27 - 2.2/3579=6, 167/3592=4, 5.6/3231=3, 165/3591=3...(10) QD PHE 50 - QQG VAL 104 lone 3 60 - 4 - QD PHE 50 - QQG VAL 404 lone 2 60 - 4 - HD2 HIS 51 - QQG VAL 404 lone 2 90 - 2 - HD2 HIS 51 - QQG VAL 104 lone 2 90 - 2 - Peak 3581 from c13no.peaks (8.58, 0.87, 22.46 ppm; 3.88 A): 2 out of 8 assignments used, quality = 1.00: H GLN 105 + QQG VAL 104 OK 100 100 - 100 - 3.6=100 H GLN 105 + QQG VAL 404 OK 70 100 - 70 - 1219=11, 494/3.2=9, 3.0/3601=7, 3575/2.4=7...(30) H GLU 60 - QQG VAL 404 OK 18 100 - 18 - 3575/2.4=2, 3602/4.4=2, 3577/1.9=2, 637/3.2=1...(6) H GLU 60 - QQG VAL 104 OK 17 100 - 17 - 3575/2.3=2, 3602/4.3=2, 3577/1.9=2, 3603/4.6=1...(7) H CYS 69 - QQG VAL 404 OK 16 98 - 16 - 198/3.2=2, 3575/2.4=2, 3577/1.9=1, 200/7.1=1...(7) H CYS 69 - QQG VAL 104 OK 15 98 - 15 - 198/2.9=2, 3575/2.3=2, 3577/1.9=1, 200/7.3=1...(6) H GLY 39 - QQG VAL 404 lone 10 100 - 10 - 646/6.2=1, 3575/2.4=1 H GLY 39 - QQG VAL 104 lone 9 100 - 8 - 646/6.3=1, 3575/2.3=1 Peak 3582 from c13no.peaks (7.97, 0.87, 22.46 ppm; 3.28 A): 2 out of 14 assignments used, quality = 1.00: H VAL 104 + QQG VAL 104 OK 100 100 - 100 - 2.9=100 H VAL 104 + QQG VAL 404 OK 61 100 - 62 - 726=7, 494/3.5=6, 3.0/681=6, 3574/2.4=5...(34) H GLY 121 - QQG VAL 404 OK 13 100 - 13 - 4.6/3585=3 H GLY 121 - QQG VAL 104 OK 12 100 - 12 - 4.6/3585=3 H ARG 70 - QQG VAL 404 OK 11 99 - 11 - 494/3.5=2, 3574/2.4=1, 3576/1.9=1 H ARG 70 - QQG VAL 104 OK 11 99 - 11 - 494/3.6=1, 3574/2.3=1, 3576/1.9=1 H LEU 73 - QQG VAL 404 poor 8 73 - 11 - 3.8/3591=3, 3574/2.4=1 H LEU 73 - QQG VAL 104 poor 8 73 - 11 - 3.8/3591=3, 3574/2.3=1 H GLU 41 - QQG VAL 404 lone 6 100 - 6 - H GLU 41 - QQG VAL 104 lone 6 100 - 6 - H ALA 115 - QQG VAL 404 lone 4 81 - 5 - H ALA 115 - QQG VAL 104 lone 4 81 - 5 - H GLY 128 - QQG VAL 404 lone 1 63 - 1 - H GLY 128 - QQG VAL 104 lone 1 63 - 1 - Peak 3583 from c13no.peaks (7.37, 0.87, 22.46 ppm; 4.64 A): 4 out of 12 assignments used, quality = 0.99: H ARG 103 + QQG VAL 104 OK 85 97 - 87 - 5.6=57, 3.7/3593=13, 486/2.9=10, 3.0/3578=9...(22) H ARG 103 + QQG VAL 404 OK 72 97 - 74 - 3.7/3593=12, 4.7/3582=8, 486/3.2=7, 3.0/3578=7...(36) H ILE 100 + QQG VAL 404 OK 59 100 - 60 - 6.4/3597=6, 486/3.2=6, 3572/2.4=5, ~737=5...(30) H ILE 100 + QQG VAL 104 OK 58 100 - 58 - 6.4/3597=6, 486/2.9=6, ~737=5, 3572/2.3=5...(30) QE PHE 47 - QQG VAL 404 OK 25 100 - 25 - 91/3.5=3, 98/3.2=3, 3572/2.4=2, ~86=2...(8) QE PHE 47 - QQG VAL 104 OK 23 100 - 23 - 91/3.6=3, 98/2.9=3, 3572/2.3=2, 313/4.8=2...(7) HZ2 TRP 72 - QQG VAL 404 OK 12 100 - 11 - 486/3.2=1 H TRP 72 - QQG VAL 404 OK 11 81 - 14 - 7.3/3591=2, 486/3.2=1, 4.5/3582=1 H TRP 72 - QQG VAL 104 OK 11 81 - 14 - 7.3/3591=2, 486/2.9=1, 4.5/3582=1 HZ2 TRP 72 - QQG VAL 104 OK 11 100 - 11 - 486/2.9=1 H GLU 67 - QQG VAL 404 poor 9 81 - 12 - 495/3.5=1 H GLU 67 - QQG VAL 104 poor 9 81 - 10 - 495/3.6=1 Peak 3584 from c13no.peaks (7.47, 0.87, 22.46 ppm; 5.03 A): 4 out of 6 assignments used, quality = 0.97: H GLN 107 + QQG VAL 104 OK 67 96 - 70 - 7.7=28, 490/5.2=14, 509/3.6=11, 3573/2.3=8...(20) HE21 GLN 107 + QQG VAL 404 OK 54 96 - 57 - 3573/2.4=11, ~3588=8, ~488=7, 1.7/3579=6...(19) H GLN 107 + QQG VAL 404 OK 53 96 - 55 - 509/3.5=8, 3573/2.4=8, 490/5.7=6, 3611/5.8=4...(24) HE21 GLN 107 + QQG VAL 104 OK 52 96 - 54 - 3573/2.3=11, ~3588=8, ~488=7, 1.7/3579=6...(16) H SER 111 - QQG VAL 104 OK 13 83 - 16 - 492/5.2=2, 8.6/3597=1, 3611/5.6=1, 542/2.9=1 H SER 111 - QQG VAL 404 OK 13 83 - 15 - 8.6/3597=2, 492/5.7=2, 542/3.2=1, 3611/5.8=1 Peak 3585 from c13no.peaks (7.66, 0.87, 22.46 ppm; 5.20 A): 0 out of 6 assignments used, low quality = 0.33: H LEU 122 - QQG VAL 404 OK 18 89 - 20 - 592/3.2=2, 4.6/3582=2, 1329=1, ~3983=1...(7) H LEU 122 - QQG VAL 104 OK 18 89 - 20 - 592/2.9=2, 4.6/3582=2, 1329=1, ~3983=1...(7) H PHE 47 - QQG VAL 404 lone 7 96 - 7 - 6.5/3583=1 H PHE 47 - QQG VAL 104 lone 6 96 - 7 - 6.5/3583=1 HE21 GLN 64 - QQG VAL 404 lone 6 97 - 6 - 918/6.2=2 HE21 GLN 64 - QQG VAL 104 lone 6 97 - 6 - 918/6.3=2 Peak 3586 from c13no.peaks (1.47, 3.80, 65.63 ppm; 4.75 A): 4 out of 10 assignments used, quality = 0.89: QB ALA 102 + HA VAL 104 OK 56 83 - 68 - 6.9=32, 3593/2.3=14, 727/3.0=8, 1218/3.6=7...(17) QB ALA 102 + HA VAL 404 OK 47 83 - 57 - 3593/2.4=12, 1218/3.6=7, 727/3.0=6, ~1586=5...(23) HB3 LEU 118 + HA VAL 404 OK 31 100 - 31 - 3593/2.4=4, 3.1/3941=4, 3909/3.0=3, 3.1/3938=2...(15) HB3 LEU 118 + HA VAL 104 OK 31 100 - 31 - 3593/2.3=4, 3.1/3941=4, 3909/3.0=3, 3.1/3938=2...(15) QB ALA 42 - HA VAL 404 lone 5 76 - 6 - 3593/2.4=1 QB ALA 42 - HA VAL 104 lone 5 76 - 6 - HG3 ARG 78 - HA VAL 404 lone 2 95 - 2 - HG3 ARG 78 - HA VAL 104 lone 2 95 - 2 - ?HB3 LEU 73 - HA VAL 404 lone 2 68 - 3 - ?HB3 LEU 73 - HA VAL 104 lone 2 68 - 3 - Peak 3587 from c13no.peaks (2.33, 3.80, 65.63 ppm; 4.38 A): 0 out of 14 assignments used, low quality = 0.43: QG GLU 99 - HA VAL 404 OK 25 99 - 25 - 4.3/3572=3, 3.4/3570=2, 734/3.0=2, 6.5/3570=2...(10) QG GLU 99 - HA VAL 104 OK 24 99 - 24 - 4.3/3572=3, 3.4/3570=2, 734/3.0=2, 6.5/3570=2...(10) HB2 PRO 126 - HA VAL 404 lone 7 83 - 9 - 3152/3.0=1 HB2 PRO 126 - HA VAL 104 lone 7 83 - 9 - 3152/3.0=1 HG3 GLU 60 - HA VAL 404 lone 6 78 - 7 - 4.8/3575=2, 2239/3.6=1 HB VAL 88 - HA VAL 104 lone 6 98 - 6 - HB VAL 88 - HA VAL 404 lone 5 98 - 6 - HB2 LEU 87 - HA VAL 404 lone 5 100 - 5 - HG3 GLU 60 - HA VAL 104 lone 5 78 - 7 - 4.8/3575=2, 2239/3.6=1 HB2 LEU 87 - HA VAL 104 lone 5 100 - 5 - HG2 GLU 41 - HA VAL 404 lone 3 90 - 4 - HG2 GLU 41 - HA VAL 104 lone 3 90 - 4 - QG GLU 125 - HA VAL 404 lone 2 63 - 4 - QG GLU 125 - HA VAL 104 lone 2 63 - 4 - Peak 3588 from c13no.peaks (2.44, 3.80, 65.63 ppm; 4.62 A): 4 out of 12 assignments used, quality = 0.73: QG GLN 107 + HA VAL 104 OK 40 100 - 40 - 2.3/489=10, 2.3/488=9, 4.4/3573=5, ~3584=4...(11) QG GLN 107 + HA VAL 404 OK 40 100 - 40 - 2.3/489=10, 2.3/488=9, 4.4/3573=5, ~3584=5...(12) HG3 GLN 59 + HA VAL 104 OK 14 96 - 15 - 2220/3.6=3, 5.1/3575=2, 3.5/3571=1, 3.5/843=1 HG3 GLN 59 + HA VAL 404 OK 14 96 - 15 - 2220/3.6=3, 5.1/3575=2, 3.5/3571=1, 3.5/843=1...(6) HG3 GLN 71 - HA VAL 404 lone 6 96 - 7 - HG3 GLN 71 - HA VAL 104 lone 6 96 - 7 - QG GLN 82 - HA VAL 104 lone 4 99 - 4 - QG GLN 82 - HA VAL 404 lone 4 99 - 4 - HG2 GLU 113 - HA VAL 404 lone 3 63 - 4 - HG2 GLU 113 - HA VAL 104 lone 3 63 - 4 - HG2 GLU 81 - HA VAL 404 lone 1 83 - 2 - HG2 GLU 81 - HA VAL 104 lone 1 83 - 2 - Peak 3589 from c13no.peaks (0.54, 1.97, 32.55 ppm; 3.97 A): 6 out of 8 assignments used, quality = 0.86: QD1 LEU 96 + HB VAL 404 OK 48 100 - 48 - 3591/1.9=17, ~3592=11, 3590/3.0=7, 1220/4.4=7...(8) QD1 LEU 96 + HB VAL 104 OK 47 100 - 47 - 3591/1.9=16, ~3592=11, 3590/3.0=7, 725/4.0=7...(8) ?HB3 LEU 73 + HB VAL 404 OK 17 76 - 22 - 3591/1.9=7, 725/3.9=4, 3590/3.0=4, 1220/4.4=4 QD1 LEU 96 + HB3 PRO 398 OK 17 74 - 23 - 1609/8.2=2, 3376/8.0=2, ~3449=2, ~3410=2...(9) ?HB3 LEU 73 + HB VAL 104 OK 17 76 - 22 - 3591/1.9=7, 725/4.0=4, 3590/3.0=4, 1220/4.4=4 QD1 LEU 96 + HB3 PRO 98 OK 14 74 - 20 - 1609/8.3=2, 3376/8.0=2, ~3410=2, ~3449=2...(8) ?HB3 LEU 73 - HB3 PRO 98 lone 5 49 - 10 - 234/6.7=1, 1609/8.3=1, 3376/8.0=1, 1140/8.9=1 ?HB3 LEU 73 - HB3 PRO 398 lone 5 49 - 9 - 1609/8.2=1, 234/6.8=1, 3376/8.0=1, 3415/8.0=1 Peak 3590 from c13no.peaks (0.54, 3.80, 65.63 ppm; 5.21 A): 3 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + HA VAL 404 OK 73 100 - 73 - 3591/2.4=18, ~3592=17, 1220/3.6=14, 725/3.0=13...(17) QD1 LEU 96 + HA VAL 104 OK 71 100 - 71 - 3591/2.3=18, ~3592=16, 725/3.0=13, 1220/3.6=12...(17) ?HB3 LEU 73 + HA VAL 404 OK 26 76 - 34 - 3591/2.4=7, 725/3.0=6, 1220/3.6=6, 3589/3.0=5...(6) ?HB3 LEU 73 - HA VAL 104 OK 26 76 - 33 - 3591/2.3=7, 725/3.0=6, 1220/3.6=6, 3589/3.0=5...(6) Peak 3591 from c13no.peaks (0.54, 0.87, 22.46 ppm; 3.06 A): 4 out of 4 assignments used, quality = 0.69: QD1 LEU 96 + QQG VAL 404 OK 36 100 - 36 - 2.1/3592=10, 3589/1.9=6, 1220/3.5=4, 725/3.2=4...(8) QD1 LEU 96 + QQG VAL 104 OK 35 100 - 35 - 2.1/3592=9, 3589/1.9=6, 725/2.9=4, 1220/3.6=4...(8) ?HB3 LEU 73 + QQG VAL 104 OK 14 76 - 18 - 3589/1.9=3, 725/2.9=3, 1220/3.6=3, 3590/2.3=2 ?HB3 LEU 73 + QQG VAL 404 OK 14 76 - 18 - 3589/1.9=3, 725/3.2=3, 1220/3.5=3, 3590/2.4=2...(6) Peak 3592 from c13no.peaks (-0.07, 0.87, 22.46 ppm; 4.19 A): 2 out of 2 assignments used, quality = 0.79: QD2 LEU 96 + QQG VAL 404 OK 56 100 - 56 - 2.1/3591=17, ~3589=7, ~3590=6, ~1220=6...(17) QD2 LEU 96 + QQG VAL 104 OK 52 100 - 52 - 2.1/3591=17, ~3589=7, ~3590=6, ~725=6...(15) Peak 3593 from c13no.peaks (1.45, 0.87, 22.46 ppm; 3.36 A): 4 out of 12 assignments used, quality = 0.81: QB ALA 102 + QQG VAL 104 OK 51 100 - 51 - 6.3=15, 1218/3.6=6, 727/2.9=5, 4.8/3597=5...(15) QB ALA 102 + QQG VAL 404 OK 46 100 - 47 - 1218/3.5=5, 4.8/3597=5, 2.1/1586=4, 727/3.2=4...(20) HB3 LEU 118 + QQG VAL 104 OK 15 92 - 16 - 3586/2.3=2, 727/2.9=2, 1.8/3595=1, 3558/4.9=1 HB3 LEU 118 + QQG VAL 404 OK 15 92 - 16 - 3586/2.4=2, 727/3.2=1, 1.8/3595=1, 3558/4.7=1 QB ALA 55 - QQG VAL 404 lone 4 87 - 5 - QB ALA 55 - QQG VAL 104 lone 4 87 - 4 - QB ALA 42 - QQG VAL 404 lone 4 99 - 4 - QB ALA 42 - QQG VAL 104 lone 3 99 - 3 - ?HB3 LEU 73 - QQG VAL 404 lone 1 70 - 2 - ?HB3 LEU 73 - QQG VAL 104 lone 1 70 - 2 - HG3 ARG 78 - QQG VAL 404 lone 1 63 - 2 - HG3 ARG 78 - QQG VAL 104 lone 1 63 - 1 - Peak 3594 from c13no.peaks (1.97, 0.87, 22.46 ppm; 2.74 A): 1 out of 26 assignments used, quality = 1.00: HB VAL 104 + QQG VAL 104 OK 100 100 - 100 - 1.9=100 HB VAL 104 - QQG VAL 404 OK 39 100 - 39 - 456=6, 3.0/681=4, 4.0/3582=3, 454/2.4=3...(17) HB3 GLN 101 - QQG VAL 404 OK 26 90 - 29 - 3.0/3597=5, 2.9/3596=3, ~3534=2, 451/2.4=2...(10) HB3 GLN 101 - QQG VAL 104 OK 25 90 - 28 - 3.0/3597=5, 2.9/3596=3, ~3534=2, 451/2.3=2...(11) HB2 ARG 103 - QQG VAL 104 OK 24 60 - 40 - 4.8=19, 4.3/726=3, 3.0/3578=3, 1.8/3556=3...(16) HB3 PRO 98 - QQG VAL 404 OK 16 78 - 21 - 456=3, 2.3/3578=2, 1.8/3596=2, 2.3/3595=1...(6) HB2 ARG 103 - QQG VAL 404 OK 16 60 - 27 - 4.3/3582=3, 3.0/3578=2, 5.5/3593=2, 1.8/3556=2...(12) HB3 PRO 98 - QQG VAL 104 OK 15 78 - 20 - 456=2, 2.3/3578=2, 1.8/3596=1, 2.3/3595=1...(6) HB2 PRO 109 - QQG VAL 404 OK 10 73 - 14 - 3.0/3597=3, 4085/3.5=2, 2.3/3595=1 HB2 PRO 109 - QQG VAL 104 poor 9 73 - 13 - 3.0/3597=2, 4085/3.6=2, 2.3/3595=1 QB ARG 70 - QQG VAL 404 lone 6 96 - 7 - QB ARG 70 - QQG VAL 104 lone 6 96 - 6 - QB ARG 123 - QQG VAL 104 lone 6 99 - 6 - 5.9/3585=1 QB ARG 123 - QQG VAL 404 lone 6 99 - 6 - 5.9/3585=1 HB3 PRO 126 - QQG VAL 404 lone 4 92 - 4 - HB3 PRO 126 - QQG VAL 104 lone 3 92 - 4 - QG PRO 75 - QQG VAL 404 lone 3 83 - 4 - QG PRO 75 - QQG VAL 104 lone 3 83 - 4 - QB GLU 76 - QQG VAL 404 lone 2 73 - 2 - QB GLU 76 - QQG VAL 104 lone 2 73 - 2 - HB2 LEU 65 - QQG VAL 404 lone 1 83 - 1 - HB2 LEU 65 - QQG VAL 104 lone 1 83 - 1 - HB2 GLU 53 - QQG VAL 404 lone 1 99 - 1 - HB2 GLU 53 - QQG VAL 104 lone 1 99 - 1 - HB3 GLU 81 - QQG VAL 404 lone 0 65 - 0 - HB3 GLU 81 - QQG VAL 104 lone 0 65 - 0 - Peak 3595 from c13no.peaks (2.10, 0.87, 22.46 ppm; 3.23 A): 10 out of 30 assignments used, quality = 0.95: QB GLN 105 + QQG VAL 104 OK 58 99 - 58 - 4.6=35, 2.5/3601=9, 3.2/1219=7, 3604/2.9=6...(11) QB GLN 105 + QQG VAL 404 OK 44 99 - 45 - 2.5/3601=6, 3.2/3581=5, 3603/3.5=5, 3604/3.2=4...(23) HG3 PRO 98 + QQG VAL 404 OK 21 100 - 21 - 3.8/3578=2, 2.3/3596=2, 2.3/456=2, 1216/3.5=1 HG2 PRO 109 + QQG VAL 404 OK 20 100 - 20 - 2.3/3597=4, ~4085=2, ~516=1, ~3598=1...(7) HG3 PRO 98 + QQG VAL 104 OK 19 100 - 19 - 3.8/3578=2, 2.3/3596=2, 2.3/456=2, 3699/2.9=1 HG3 PRO 97 + QQG VAL 404 OK 19 100 - 19 - 6.5/3592=3, 6.5/3591=2, 2.3/681=2, 2.3/3396=1 HG3 PRO 97 + QQG VAL 104 OK 18 100 - 18 - 6.5/3592=3, 6.5/3591=2, 2.3/681=2, 2.3/3396=1...(6) HG2 PRO 109 + QQG VAL 104 OK 16 100 - 16 - 2.3/3597=4, ~3598=1, ~738=1, 2.3/3594=1 HB2 LEU 118 + QQG VAL 104 OK 13 85 - 15 - 1.8/3593=3, ~3586=2, 3907/2.9=1 HB2 LEU 118 + QQG VAL 404 OK 13 85 - 15 - 1.8/3593=3, ~3586=2 QB GLN 59 - QQG VAL 404 lone 9 99 - 9 - 2212/3.5=2, 4.0/3581=1, ~3588=1 QB GLN 59 - QQG VAL 104 lone 7 99 - 7 - 2212/3.6=2, ~3588=1, 4.0/3581=1 HB2 PRO 112 - QQG VAL 404 lone 7 100 - 7 - HB2 PRO 112 - QQG VAL 104 lone 6 100 - 6 - QB GLU 114 - QQG VAL 404 lone 6 96 - 6 - QB GLU 114 - QQG VAL 104 lone 6 96 - 6 - QB PRO 75 - QQG VAL 404 lone 5 95 - 5 - HB2 GLU 60 - QQG VAL 404 lone 5 73 - 6 - 4.0/3581=1 HB3 PRO 58 - QQG VAL 404 lone 5 65 - 7 - 1.8/3596=1 QB PRO 75 - QQG VAL 104 lone 5 95 - 5 - HB3 PRO 58 - QQG VAL 104 lone 4 65 - 6 - 1.8/3596=1 HG3 PRO 40 - QQG VAL 404 lone 3 98 - 3 - QB GLU 67 - QQG VAL 404 lone 3 83 - 4 - HG3 PRO 40 - QQG VAL 104 lone 3 98 - 3 - QB GLU 67 - QQG VAL 104 lone 3 83 - 3 - HB2 GLU 60 - QQG VAL 104 lone 2 73 - 3 - 4.0/3581=1 QB GLU 85 - QQG VAL 104 lone 2 81 - 3 - QB GLU 85 - QQG VAL 404 lone 2 81 - 3 - HB3 PRO 38 - QQG VAL 404 lone 1 78 - 2 - HB3 PRO 38 - QQG VAL 104 lone 1 78 - 1 - Peak 3596 from c13no.peaks (2.37, 0.87, 22.46 ppm; 4.01 A): 4 out of 16 assignments used, quality = 0.84: HG2 GLN 101 + QQG VAL 104 OK 50 100 - 50 - 8.7=10, 3.9/3597=9, 5.9/3593=5, ~3534=4...(20) HG2 GLN 101 + QQG VAL 404 OK 49 100 - 50 - 3.9/3597=9, 5.9/3593=5, 3504=4, ~3534=3...(24) HB2 PRO 98 + QQG VAL 404 OK 23 57 - 40 - 2.3/3578=5, 1.8/456=3, 2.3/3595=3, ~3570=2...(20) HB2 PRO 98 + QQG VAL 104 OK 20 57 - 36 - 2.3/3578=5, 1.8/456=3, 2.3/3595=2, ~3570=2...(19) HG3 GLU 60 - QQG VAL 404 poor 10 92 - 11 - 2239/3.5=1, 4.8/3581=1, ~2245=1 HB2 PRO 58 - QQG VAL 404 poor 10 73 - 13 - 2170/3580=1, 1215/3.5=1 HB2 PRO 58 - QQG VAL 104 poor 9 73 - 12 - 2170/3580=1, 1215/3.6=1 HG2 GLU 114 - QQG VAL 404 lone 7 81 - 8 - HG2 GLU 114 - QQG VAL 104 lone 7 81 - 8 - HG3 GLU 60 - QQG VAL 104 lone 6 92 - 6 - 2239/3.6=1, 4.8/3581=1 HG2 GLU 67 - QQG VAL 404 lone 5 100 - 5 - HG2 GLU 67 - QQG VAL 104 lone 5 100 - 5 - HG2 GLU 76 - QQG VAL 404 lone 5 87 - 5 - HG2 GLU 76 - QQG VAL 104 lone 4 87 - 5 - HG2 GLU 85 - QQG VAL 104 lone 4 81 - 4 - HG2 GLU 85 - QQG VAL 404 lone 3 81 - 4 - Peak 3597 from c13no.peaks (3.58, 0.87, 22.46 ppm; 3.62 A): 4 out of 4 assignments used, quality = 0.82: HA GLN 101 + QQG VAL 404 OK 46 87 - 53 - 738/3.2=7, 3598/1.9=7, 516/3.5=6, 4.8/3593=5...(24) HA GLN 101 + QQG VAL 104 OK 46 87 - 53 - 738/2.9=7, 3598/1.9=7, 4.8/3593=6, 516/3.6=6...(23) HD3 PRO 109 + QQG VAL 404 OK 22 83 - 26 - 516/3.5=4, 3598/1.9=3, 738/3.2=3, 2.3/3595=2...(6) HD3 PRO 109 + QQG VAL 104 OK 20 83 - 24 - 516/3.6=3, 738/2.9=3, 3598/1.9=3, 2.3/3595=2...(6) Peak 3598 from c13no.peaks (3.58, 1.97, 32.55 ppm; 4.19 A): 6 out of 8 assignments used, quality = 0.85: HA GLN 101 + HB VAL 404 OK 41 87 - 48 - 3597/1.9=15, 738/3.9=8, 516/4.4=7, 3508=4...(17) HA GLN 101 + HB VAL 104 OK 40 87 - 47 - 3597/1.9=15, 738/4.0=8, 516/4.4=7, 3508=4...(16) HA GLN 101 + HB3 PRO 398 OK 22 58 - 38 - 3433/2.3=13, ~3438=5, 2.9/1135=3, ~469=3...(10) HA GLN 101 + HB3 PRO 98 OK 21 58 - 36 - 3433/2.3=12, ~3438=5, 2.9/1135=3, ~469=3...(10) HD3 PRO 109 + HB VAL 404 OK 17 83 - 20 - 3597/1.9=7, 516/4.4=4, 738/3.9=3, ~3595=2 HD3 PRO 109 + HB VAL 104 OK 16 83 - 19 - 3597/1.9=6, 516/4.4=4, 738/4.0=3, ~3595=1 HD3 PRO 109 - HB3 PRO 398 poor 8 55 - 14 - 3433/2.3=3, ~3691=2, ~3692=2, ~3679=1 HD3 PRO 109 - HB3 PRO 98 poor 8 55 - 14 - 3433/2.3=3, ~3691=2, ~3692=1, ~3679=1 Peak 3599 from c13no.peaks (0.91, 2.40, 34.43 ppm; 3.37 A): 12 out of 44 assignments used, quality = 0.93: HB3 LEU 96 + HG2 GLN 101 OK 35 62 - 57 - 3335/3.9=5, ~4092=4, ~4090=3, ~1202=3...(33) HB3 LEU 96 + HG2 GLN 401 OK 35 62 - 57 - 3335/3.9=5, ~4092=4, ~4090=3, ~1202=3...(33) QG2 ILE 100 + HG2 GLN 101 OK 29 64 - 46 - 6.8=12, 1677/4.9=3, 1612/1.8=3, 1617/6.7=3...(20) QG2 ILE 100 + HG2 GLN 401 OK 27 64 - 43 - 1612/1.8=3, 1675/3.5=3, 1677/5.0=3, 3512/3.0=2...(24) QD1 LEU 93 + QG GLN 405 OK 15 68 - 23 - ~1231=4, ~1342=4, 1224/2.3=3, 1230/2.3=3...(7) QD1 LEU 93 + QG GLN 105 OK 15 68 - 23 - ~1231=4, ~1342=4, 1224/2.3=3, 1230/2.3=3...(7) QD1 ILE 100 + HG2 GLN 101 OK 14 34 - 40 - 7.4=10, 2725/1.8=3, ~4090=3, 2.1/4096=2...(19) QG2 ILE 100 + QG GLN 405 OK 13 98 - 14 - 3600/2.1=2, 1224/2.3=2, 1230/2.3=1, 1676/6.9=1 QD1 ILE 100 + HG2 GLN 401 OK 13 34 - 40 - 2725/1.8=3, ~4090=3, 2.1/4096=2, 2725/3.0=2...(22) QG2 ILE 100 + QG GLN 105 OK 13 98 - 13 - 3600/2.1=2, 1224/2.3=2, 1230/2.3=1, 1676/7.3=1 QD2 LEU 118 + QG GLN 405 OK 12 99 - 12 - 3600/2.1=2, 3933/7.5=1 QD2 LEU 118 + QG GLN 105 OK 11 99 - 11 - 3600/2.1=2, 3933/8.3=1 QD1 LEU 118 - QG GLN 405 poor 8 76 - 10 - ~3600=1, 3935/7.5=1 HB3 LEU 96 - QG GLN 405 lone 8 97 - 8 - 3600/2.1=2, 1230/2.3=1, 1224/2.3=1 HB3 LEU 96 - QG GLN 105 lone 7 97 - 7 - 3600/2.1=2, 1230/2.3=1 QD1 LEU 118 - QG GLN 105 lone 7 76 - 9 - ~3600=1 QG1 VAL 88 - QG GLN 405 lone 7 100 - 7 - ~518=3, 1224/2.3=1 QG1 VAL 88 - QG GLN 105 lone 7 100 - 7 - ~518=3, 1224/2.3=1 QG1 VAL 77 - HG2 GLN 401 lone 5 66 - 7 - 2779=1 ?HB3 LEU 73 - QG GLN 405 lone 5 100 - 5 - 3600/2.1=1 ?HB3 LEU 73 - QG GLN 105 lone 5 100 - 5 - 3600/2.1=1 QG1 VAL 77 - HG2 GLN 101 lone 5 66 - 7 - 2779=1 QD1 ILE 100 - QG GLN 405 lone 5 60 - 8 - 3600/2.1=1, ~3600=1 QD1 ILE 100 - QG GLN 105 lone 5 60 - 8 - 3600/2.1=1 QG1 VAL 88 - HG2 GLN 401 lone 4 68 - 5 - QG1 VAL 77 - QG GLN 405 lone 4 99 - 3 - QD1 LEU 93 - HG2 GLN 401 lone 4 39 - 9 - 2.1/3269=2, 3273=2, ~1199=1 QG1 VAL 88 - HG2 GLN 101 lone 3 68 - 5 - QG1 VAL 77 - QG GLN 105 lone 3 99 - 3 - QD1 LEU 93 - HG2 GLN 101 lone 3 39 - 9 - 2.1/3269=2, 3273=2, ~1199=1 QG2 VAL 77 - HG2 GLN 401 lone 3 44 - 7 - 2.1/2779=1 QD2 LEU 118 - HG2 GLN 101 lone 3 66 - 5 - QG2 VAL 77 - HG2 GLN 101 lone 3 44 - 7 - QD2 LEU 118 - HG2 GLN 401 lone 3 66 - 4 - QG2 VAL 77 - QG GLN 405 lone 2 76 - 3 - QD2 LEU 86 - QG GLN 105 lone 2 85 - 3 - QG2 VAL 77 - QG GLN 105 lone 2 76 - 3 - QD2 LEU 86 - QG GLN 405 lone 2 85 - 3 - ?HB3 LEU 73 - HG2 GLN 401 lone 2 68 - 3 - ?HB3 LEU 73 - HG2 GLN 101 lone 2 68 - 3 - QD1 LEU 118 - HG2 GLN 101 lone 2 44 - 4 - QD1 LEU 118 - HG2 GLN 401 lone 1 44 - 3 - QD2 LEU 86 - HG2 GLN 101 lone 1 51 - 2 - QD2 LEU 86 - HG2 GLN 401 lone 1 51 - 2 - Peak 3600 from c13no.peaks (0.90, 2.09, 28.70 ppm; 3.42 A): 6 out of 20 assignments used, quality = 0.72: QQG VAL 104 + QB GLN 105 OK 36 60 - 60 - 4.6=41, 3.6/1216=7, 2.9/3604=7, ~3577=4...(11) QQG VAL 104 + QB GLN 405 OK 24 60 - 41 - 2.9/3604=6, 3.6/3603=5, 1219/3.3=4, 3595=4...(17) QG2 ILE 100 + QB GLN 405 OK 15 100 - 15 - 1676/6.4=2, 1224/3.9=1, 3599/2.1=1, 1219/3.3=1...(6) QG2 ILE 100 + QB GLN 105 OK 14 100 - 14 - 1676/6.2=2, 1224/3.8=1, 3599/2.1=1, 1219/3.2=1 QD2 LEU 118 + QB GLN 405 OK 12 93 - 13 - 3933/7.4=1, 3937/4.4=1, 3599/2.1=1, 3915/6.7=1 QD2 LEU 118 + QB GLN 105 OK 11 93 - 12 - 3933/7.4=1, 3937/4.4=1, 3915/6.8=1 HB3 LEU 96 - QB GLN 405 poor 9 85 - 11 - ~1220=3, ~3359=2 HB3 LEU 96 - QB GLN 105 poor 9 85 - 10 - ~1220=2, ~3359=2 QD1 ILE 100 - QB GLN 405 lone 7 81 - 9 - 1219/3.3=1 QD1 ILE 100 - QB GLN 105 lone 7 81 - 9 - 1219/3.2=1 ?HB3 LEU 73 - QB GLN 405 lone 5 100 - 5 - ?HB3 LEU 73 - QB GLN 105 lone 5 100 - 5 - QG1 VAL 88 - QB GLN 405 lone 4 99 - 4 - QG1 VAL 88 - QB GLN 105 lone 4 99 - 4 - QG1 VAL 77 - QB GLN 405 lone 4 100 - 3 - QD2 LEU 86 - QB GLN 405 lone 4 97 - 4 - QD2 LEU 86 - QB GLN 105 lone 3 97 - 4 - QG1 VAL 77 - QB GLN 105 lone 3 100 - 3 - QG2 VAL 77 - QB GLN 405 lone 3 92 - 3 - QG2 VAL 77 - QB GLN 105 lone 3 92 - 3 - Peak 3601 from c13no.peaks (0.87, 3.97, 59.38 ppm; 3.55 A): 3 out of 16 assignments used, quality = 0.87: QQG VAL 104 + HA GLN 105 OK 73 100 - 73 - 4.3=55, 1219/3.0=10, 3595/2.5=6, 5.4/460=5...(13) QQG VAL 104 + HA GLN 405 OK 44 100 - 45 - 3581/2.9=7, 3.6/3602=5, 3595/2.5=5, ~494=3...(17) QD1 ILE 100 + HA GLN 405 OK 11 98 - 11 - 1219/2.9=2, 452/5.4=1 QD1 ILE 100 - HA GLN 105 poor 10 98 - 10 - 1219/3.0=2, 452/5.4=1 QD1 LEU 122 - HA GLN 405 lone 7 100 - 7 - QD1 LEU 122 - HA GLN 105 lone 7 100 - 7 - QG2 ILE 100 - HA GLN 405 poor 6 60 - 10 - 1219/2.9=2, 1676/5.8=1 QG2 ILE 100 - HA GLN 105 lone 6 60 - 9 - 1219/3.0=2, 1676/6.5=1 QD2 LEU 122 - HA GLN 405 lone 6 100 - 6 - QD2 LEU 122 - HA GLN 105 lone 5 100 - 5 - ?HB3 LEU 73 - HA GLN 405 lone 4 100 - 4 - QG2 VAL 77 - HA GLN 405 lone 4 92 - 4 - ?HB3 LEU 73 - HA GLN 105 lone 4 100 - 4 - QG2 VAL 77 - HA GLN 105 lone 4 92 - 4 - QD2 LEU 86 - HA GLN 405 lone 3 85 - 4 - QD2 LEU 86 - HA GLN 105 lone 3 85 - 4 - Peak 3602 from c13no.peaks (8.58, 3.97, 59.38 ppm; 3.58 A): 2 out of 8 assignments used, quality = 1.00: H GLN 105 + HA GLN 105 OK 100 100 - 100 - 3.0=100 H GLN 105 + HA GLN 405 OK 53 100 - 53 - 514=8, 3603/2.5=8, 3.6/3601=5, 3.2/459=5...(23) H GLU 60 - HA GLN 405 OK 17 100 - 17 - 858=2, 3603/2.5=2, 3605/3.4=1, 493/3.6=1...(6) H GLU 60 - HA GLN 105 OK 17 100 - 17 - 858=2, 3603/2.5=2, 3605/3.3=1, 493/3.6=1...(6) H CYS 69 - HA GLN 405 OK 11 97 - 11 - 3603/2.5=2, 200/5.8=2, 3605/3.4=2, 3581/4.4=1 H CYS 69 - HA GLN 105 OK 10 97 - 11 - 200/5.2=2, 3603/2.5=2, 3605/3.3=1, 3581/4.3=1 H GLY 39 - HA GLN 405 lone 7 100 - 7 - H GLY 39 - HA GLN 105 lone 6 100 - 6 - Peak 3603 from c13no.peaks (8.59, 2.09, 28.70 ppm; 3.27 A): 2 out of 8 assignments used, quality = 0.99: H GLN 105 + QB GLN 105 OK 99 99 - 100 - 3.2=100 H GLN 105 + QB GLN 405 OK 47 99 - 49 - 1216=7, 3602/2.5=6, 3605/2.1=5, 3.0/459=5...(22) H GLU 60 - QB GLN 105 OK 13 99 - 13 - 3602/2.5=2, 3605/2.1=2, 861=1 H GLU 60 - QB GLN 405 OK 12 99 - 13 - 3602/2.5=2, 3605/2.1=2, 861=1 H CYS 69 - QB GLN 405 OK 11 100 - 11 - 200/3.9=2, 3605/2.1=2, 3602/2.5=1 H CYS 69 - QB GLN 105 OK 10 100 - 10 - 200/3.8=2, 3605/2.1=2, 3602/2.5=1 H GLY 39 - QB GLN 405 lone 6 99 - 6 - H GLY 39 - QB GLN 105 lone 6 99 - 6 - Peak 3604 from c13no.peaks (7.98, 2.09, 28.70 ppm; 4.24 A): 2 out of 12 assignments used, quality = 0.76: H VAL 104 + QB GLN 105 OK 55 89 - 62 - 6.2=32, 494/3.2=12, 2.9/3600=8, ~3601=7...(14) H VAL 104 + QB GLN 405 OK 46 89 - 52 - 494/3.3=10, 4.7/3603=6, 2.9/3595=5, 3582/4.8=5...(20) H LEU 73 - QB GLN 405 lone 9 98 - 9 - 494/3.3=1 H LEU 73 - QB GLN 105 lone 9 98 - 9 - 494/3.2=1 H GLY 121 - QB GLN 405 lone 9 89 - 10 - 494/3.3=2, 620/2.5=1, 3582/4.8=1 H GLY 121 - QB GLN 105 lone 8 89 - 9 - 494/3.2=1, 3582/4.6=1 H ARG 70 - QB GLN 405 poor 8 81 - 10 - 494/3.3=2, 4.7/3603=1, 3574/5.4=1 H ARG 70 - QB GLN 105 lone 8 81 - 10 - 494/3.2=2, 4.7/3603=1, 3574/5.4=1 H GLU 41 - QB GLN 405 lone 5 83 - 6 - 494/3.3=1 H GLU 41 - QB GLN 105 lone 5 83 - 6 - 494/3.2=1 H ARG 124 - QB GLN 405 lone 3 85 - 3 - H ARG 124 - QB GLN 105 lone 2 85 - 3 - Peak 3605 from c13no.peaks (8.59, 2.40, 34.43 ppm; 3.65 A): 3 out of 16 assignments used, quality = 0.90: H GLN 105 + QG GLN 105 OK 76 99 - 77 - 4.2=63, 3.0/460=13, 1216/2.1=12, 1219/5.4=5...(9) H GLN 105 + QG GLN 405 OK 48 99 - 49 - 3603/2.1=9, 1215=8, 3602/3.4=6, 3.0/460=6...(18) H GLN 105 + HG2 GLN 401 OK 17 65 - 27 - 516/3.9=6, 1215=4, 1218/6.2=3, 3.6/3596=3...(8) H GLN 105 - HG2 GLN 101 OK 17 65 - 26 - 516/3.9=5, 1218/5.9=4, 1215=4, 3.6/3596=3...(8) H CYS 69 - QG GLN 405 OK 16 100 - 16 - 200/2.3=4, ~519=4, 3603/2.1=2, 3602/3.4=1 H CYS 69 - QG GLN 105 OK 15 100 - 15 - 200/2.3=4, ~519=4, 3603/2.1=2, 3602/3.3=1 H GLU 60 - QG GLN 405 OK 14 99 - 14 - 3603/2.1=2, 3602/3.4=2, 860=2, 493/4.4=1 H GLU 60 - QG GLN 105 OK 14 99 - 14 - 3603/2.1=2, 3602/3.3=2, 860=2, 493/4.3=1 H GLY 39 - QG GLN 405 lone 5 99 - 5 - 3603/2.1=1 H GLY 39 - QG GLN 105 lone 5 99 - 5 - 3603/2.1=1 H GLU 60 - HG2 GLN 101 lone 4 66 - 6 - 864/5.9=1 H GLU 60 - HG2 GLN 401 lone 4 66 - 6 - H GLY 39 - HG2 GLN 101 lone 3 66 - 4 - 646/5.9=1 H GLY 39 - HG2 GLN 401 lone 3 66 - 4 - H CYS 69 - HG2 GLN 101 lone 2 68 - 3 - H CYS 69 - HG2 GLN 401 lone 2 68 - 3 - Peak 3606 from c13no.peaks (2.38, 3.95, 46.37 ppm; 4.96 A): 5 out of 40 assignments used, quality = 0.92: QG GLN 105 + QA GLY 106 OK 74 87 - 86 - 5.3=80, 460/4.5=11, 3605/5.3=7, 2.1/461=5...(7) QG GLN 105 + QA GLY 406 OK 31 87 - 36 - 460/4.4=5, 3605/5.4=5, 463/4.4=4, ~1226=4...(16) HG2 GLN 101 + QA GLY 406 OK 26 99 - 27 - 3596/5.8=5, 1227/2.5=4, ~4104=3, 1215/5.4=2...(9) HG2 GLN 101 + QA GLY 106 OK 25 99 - 26 - 3596/5.6=5, 1227/2.5=4, ~4104=3, ~3530=2...(9) HB2 PRO 98 + QA GLY 406 OK 21 89 - 24 - 5.0/3610=6, ~3437=2, 1215/5.4=2, 3596/5.8=2...(10) HB2 PRO 98 - QA GLY 106 OK 20 89 - 23 - 5.0/3610=6, ~3437=2, 3596/5.6=2, ~522=2...(10) HG2 GLU 114 - QA GLY 106 OK 18 99 - 18 - 3868/2.5=5, ~3857=3, ~3863=3, 1227/2.5=1 HG2 GLU 114 - QA GLY 406 OK 17 99 - 17 - 3868/2.8=4, ~3863=3, ~3857=3, 1227/2.5=1 HG2 GLU 85 - QA GLY 106 OK 16 99 - 16 - 3039/2.5=4, ~3036=4, ~3041=3 HG2 GLU 85 - QA GLY 406 OK 16 99 - 16 - 3039/2.8=4, ~3036=3, ~3041=3 HB2 PRO 58 - QA GLY 406 OK 13 97 - 14 - 1227/2.5=1, 1215/5.4=1, 460/4.4=1, 463/4.4=1 HB2 PRO 58 - QA GLY 106 OK 13 97 - 14 - 1227/2.5=1, 1215/5.3=1, 460/4.5=1, 463/4.4=1 HB2 PRO 58 - QA GLY 121 OK 12 64 - 19 - 2133/6.4=7, 2131/6.4=5, 2171/8.2=3 HB2 PRO 58 - QA GLY 421 OK 12 64 - 18 - 2133/7.0=6, 2131/7.0=4, 2171/8.0=3, 122/7.6=1 HG2 GLU 60 - QA GLY 421 poor 7 44 - 17 - 2242/2.7=5, 2232/5.3=4, 2243/5.9=3, ~2238=3 HG2 GLU 60 - QA GLY 121 poor 7 44 - 16 - 2242/2.5=5, 2232/5.4=4, ~2238=3, 2243/5.9=3 HG2 GLN 101 - QA GLY 421 lone 6 67 - 9 - 4096/5.3=1 HG2 GLN 101 - QA GLY 121 lone 6 67 - 9 - 4096/5.4=1 HG2 GLU 60 - QA GLY 406 lone 6 73 - 8 - 2245/5.4=1, 4.8/858=1 HG2 GLU 60 - QA GLY 106 lone 6 73 - 8 - 2245/5.3=1, 4.8/858=1 HG2 GLU 76 - QA GLY 406 lone 5 100 - 5 - HG2 GLU 76 - QA GLY 106 lone 5 100 - 5 - HG3 GLU 60 - QA GLY 421 poor 5 37 - 13 - ~2242=4, 2238/2.7=3, 2240/5.9=2, 2230/5.3=2 HG3 GLU 60 - QA GLY 121 poor 5 37 - 13 - ~2242=5, 2238/2.5=3, 2240/5.9=2, 2230/5.4=2 QG GLN 105 - QA GLY 421 lone 5 55 - 9 - ~3604=2 HG3 GLU 60 - QA GLY 406 lone 5 63 - 7 - 4.8/858=1 QG GLN 105 - QA GLY 121 lone 5 55 - 8 - ~3604=1 HG3 GLU 60 - QA GLY 106 lone 4 63 - 7 - 4.8/858=1 HG2 GLU 67 - QA GLY 406 lone 4 99 - 4 - HG2 GLU 67 - QA GLY 106 lone 4 99 - 4 - HG2 GLU 67 - QA GLY 421 lone 4 67 - 6 - 2455/5.5=2, ~1317=1 HG2 GLU 67 - QA GLY 121 lone 4 67 - 6 - 2455/5.4=1, 2457/6.4=1 HG2 GLU 114 - QA GLY 421 lone 3 67 - 5 - HB2 PRO 98 - QA GLY 121 lone 3 56 - 6 - 5.0/3610=3 HB2 PRO 98 - QA GLY 421 lone 3 56 - 6 - 5.0/3610=3 HG2 GLU 114 - QA GLY 121 lone 3 67 - 5 - HG2 GLU 76 - QA GLY 421 lone 1 69 - 2 - HG2 GLU 85 - QA GLY 421 lone 1 67 - 2 - HG2 GLU 85 - QA GLY 121 lone 1 67 - 2 - HG2 GLU 76 - QA GLY 121 lone 1 69 - 2 - Peak 3607 from c13no.peaks (1.94, 3.95, 46.37 ppm; 4.90 A): 5 out of 48 assignments used, quality = 0.96: HG LEU 122 + QA GLY 121 OK 61 69 - 89 - 6.3=47, 3988/2.5=15, ~3995=13, ~1326=11...(23) HG LEU 122 + QA GLY 421 OK 59 69 - 85 - 3988/2.7=15, ~3995=12, 4003=12, ~1326=10...(28) HG LEU 118 + QA GLY 421 OK 37 69 - 53 - 3911/2.7=16, 3943/6.9=8, 3910/4.4=7, 3913/2.5=7...(18) HB VAL 104 + QA GLY 106 OK 36 71 - 51 - 8.1=22, ~3584=7, 3577/5.3=6, ~3573=5...(12) HG LEU 118 + QA GLY 121 OK 35 69 - 52 - 3911/2.5=14, 3910/4.3=7, 3943/7.4=7, 3913/2.5=6...(18) HG LEU 118 - QA GLY 106 OK 25 99 - 25 - 2.1/3942=5, ~3915=5, ~3920=4, 2.1/3937=4 HG LEU 118 - QA GLY 406 OK 24 99 - 24 - 2.1/3942=5, ~3915=4, ~3920=4, 2.1/3937=4 HB VAL 104 - QA GLY 406 OK 23 71 - 33 - ~3584=5, ~3573=4, 3577/5.4=3, 4.0/3613=3...(14) HB3 GLN 101 - QA GLY 406 OK 23 97 - 24 - 3530/2.5=4, ~3525=3, ~4104=3, ~1227=2...(9) HB3 GLN 101 - QA GLY 106 OK 23 97 - 23 - 3530/2.5=4, ~3525=3, ~4104=3, ~1227=2...(9) HB2 ARG 74 - QA GLY 106 OK 18 85 - 22 - ~2674=5, ~2670=4, ~526=4, 2.5/3608=3...(6) HB2 ARG 74 - QA GLY 406 OK 18 85 - 21 - ~2674=5, ~2670=4, 1248/5.9=4, 2.5/3608=3...(6) HB3 ARG 103 - QA GLY 106 OK 12 73 - 17 - 4.3/3613=4, 4.8/3609=3, ~530=3, ~1234=2...(7) HG LEU 122 - QA GLY 106 OK 11 99 - 11 - 4003=1, 5.1/3612=1 HG LEU 122 - QA GLY 406 OK 11 99 - 11 - 4003=1, 5.1/3612=1 HB3 ARG 103 - QA GLY 406 OK 10 73 - 14 - 4.3/3613=3, ~530=2, 4.8/3609=2, 3556/5.8=2...(6) HB3 GLN 101 - QA GLY 421 poor 8 65 - 11 - ~3526=1 HB VAL 104 - QA GLY 421 poor 8 43 - 18 - ~3585=7, ~3582=2, ~1322=1, ~3574=1...(7) HB3 GLN 101 - QA GLY 121 poor 7 65 - 11 - ~3526=1 HB VAL 104 - QA GLY 121 poor 7 43 - 17 - ~3585=7, ~3582=2, ~1322=1, ~1329=1...(6) HB3 ARG 103 - QA GLY 421 poor 7 44 - 16 - 1318/2.5=2, ~619=2, ~3569=1, 1324/2.7=1...(7) HB3 ARG 103 - QA GLY 121 poor 7 44 - 16 - 1318/2.5=2, ~619=2, ~3569=1, 1324/2.5=1 QB ARG 46 - QA GLY 421 poor 7 58 - 11 - 4.0/3612=2, 1318/2.5=1 QB ARG 46 - QA GLY 121 poor 6 58 - 11 - 4.0/3612=2, 1318/2.5=1 HB3 GLU 81 - QA GLY 106 lone 6 100 - 6 - HB3 GLU 81 - QA GLY 406 lone 6 100 - 6 - HB2 LEU 93 - QA GLY 421 lone 5 65 - 8 - HB3 GLU 125 - QA GLY 121 lone 5 69 - 7 - 1337/8.3=1, ~614=1 HB2 LEU 93 - QA GLY 406 lone 5 97 - 5 - 3.1/3278=2 HB2 LEU 93 - QA GLY 106 lone 5 97 - 5 - 3.1/3278=2 HB2 LEU 93 - QA GLY 121 lone 5 65 - 8 - HB3 GLU 125 - QA GLY 421 lone 5 69 - 7 - 1337/8.7=1 HB2 ARG 74 - QA GLY 421 lone 4 53 - 8 - 563/4.4=1 HB2 ARG 74 - QA GLY 121 lone 4 53 - 8 - 563/4.3=1 QB ARG 46 - QA GLY 406 lone 4 90 - 5 - QB ARG 46 - QA GLY 106 lone 4 90 - 5 - HB2 LEU 65 - QA GLY 121 lone 4 69 - 6 - 3955/6.4=1 HB3 GLU 113 - QA GLY 106 lone 4 78 - 5 - ~528=1 HB3 GLU 113 - QA GLY 406 lone 4 78 - 5 - HB2 LEU 65 - QA GLY 421 lone 4 69 - 6 - HB2 LEU 65 - QA GLY 406 lone 3 99 - 3 - HB2 LEU 65 - QA GLY 106 lone 3 99 - 3 - HB3 GLU 125 - QA GLY 106 lone 2 100 - 2 - HB3 GLU 125 - QA GLY 406 lone 2 100 - 2 - HB3 GLU 113 - QA GLY 421 lone 2 48 - 4 - HB3 GLU 113 - QA GLY 121 lone 2 48 - 4 - HB3 GLU 81 - QA GLY 421 lone 1 70 - 2 - HB3 GLU 81 - QA GLY 121 lone 1 70 - 2 - Peak 3608 from c13no.peaks (1.59, 3.95, 46.37 ppm; 5.33 A): 6 out of 36 assignments used, quality = 0.90: HB3 LEU 122 + QA GLY 121 OK 48 48 - 99 - 5.4=97, 1327/2.5=18, ~1326=17, ~3986=15...(21) HB3 LEU 122 + QA GLY 421 OK 43 48 - 90 - 1327/2.7=16, ~1326=16, ~3986=13, ~1319=11...(28) QG ARG 74 + QA GLY 106 OK 34 100 - 35 - 1250/5.9=9, 2674/2.5=9, ~2670=4, ~526=4...(9) QG ARG 74 + QA GLY 406 OK 34 100 - 34 - 1250/5.9=9, 2674/2.8=8, ~2670=4, 2657/4.5=4...(9) HG12 ILE 100 + QA GLY 421 OK 14 61 - 23 - 1327/2.7=3, 4001/4.4=2, 3945/6.9=2, 3953/7.0=2...(13) HG12 ILE 100 + QA GLY 121 OK 14 61 - 23 - 1327/2.5=3, 3953/6.4=2, 4001/4.3=2, ~1675=2...(12) QG ARG 66 - QA GLY 121 poor 9 71 - 13 - 2410/5.4=2, ~1319=2, 2411/6.4=2, ~1326=2...(6) QG ARG 66 - QA GLY 421 poor 9 71 - 13 - 2410/5.3=2, ~1319=2, 1327/2.7=2, ~1326=2...(6) HG12 ILE 100 - QA GLY 406 lone 9 93 - 9 - 1250/5.9=1, ~1235=1, 2.1/3609=1 HG12 ILE 100 - QA GLY 106 lone 9 93 - 9 - 1250/5.9=1, ~1235=1, 2.1/3609=1 HB3 LEU 122 - QA GLY 406 poor 8 78 - 11 - 4.0/3612=2, 1250/5.9=2, 3.0/4003=1 HB3 LEU 122 - QA GLY 106 poor 8 78 - 11 - 4.0/3612=2, 1250/5.9=2, 3.0/4003=1 QB ALA 95 - QA GLY 406 lone 8 81 - 10 - 6.8/3610=5, 1720/7.8=1 QB ALA 95 - QA GLY 106 lone 8 81 - 10 - 6.8/3610=5, 1720/8.0=1 QG ARG 74 - QA GLY 421 lone 7 69 - 10 - 1327/2.7=1, 4001/4.4=1 QG ARG 74 - QA GLY 121 lone 7 69 - 9 - 1327/2.5=1, 4001/4.3=1 HG LEU 45 - QA GLY 106 lone 4 73 - 5 - HG LEU 45 - QA GLY 406 lone 3 73 - 5 - QB ALA 95 - QA GLY 421 lone 3 50 - 6 - 6.8/3610=2 QB ALA 95 - QA GLY 121 lone 3 50 - 6 - 6.8/3610=2 QG ARG 66 - QA GLY 406 lone 3 100 - 3 - QG ARG 66 - QA GLY 106 lone 3 100 - 3 - QG ARG 48 - QA GLY 406 lone 3 65 - 4 - QG ARG 48 - QA GLY 106 lone 3 65 - 4 - QB ALA 43 - QA GLY 121 lone 3 55 - 5 - 1633/6.4=1 QB ALA 43 - QA GLY 421 lone 3 55 - 5 - 1633/7.0=1 QB ALA 43 - QA GLY 406 lone 2 87 - 3 - QB ALA 43 - QA GLY 106 lone 2 87 - 3 - QG ARG 48 - QA GLY 421 lone 1 39 - 4 - 6.5/3612=1 QG ARG 48 - QA GLY 121 lone 1 39 - 4 - 6.5/3612=1 HG LEU 45 - QA GLY 421 lone 1 44 - 3 - HG LEU 45 - QA GLY 121 lone 1 44 - 3 - ?HB3 LEU 73 - QA GLY 406 lone 0 50 - 1 - ?HB3 LEU 73 - QA GLY 106 lone 0 50 - 1 - ?HB3 LEU 73 - QA GLY 421 lone 0 28 - 1 - ?HB3 LEU 73 - QA GLY 121 lone 0 28 - 1 - Peak 3609 from c13no.peaks (0.88, 3.95, 46.37 ppm; 5.16 A): 6 out of 40 assignments used, quality = 1.00: QQG VAL 104 + QA GLY 106 OK 88 97 - 90 - 5.6=77, 3601/4.5=12, 1219/5.3=10, 3584/2.5=10...(16) QD1 LEU 122 + QA GLY 121 OK 61 62 - 98 - 5.5=81, 3995/2.5=18, 4014/5.4=14, ~1326=12...(27) QD2 LEU 122 + QA GLY 121 OK 59 61 - 97 - 5.5=81, 3991/2.5=15, ~3995=14, ~1326=12...(27) QD1 LEU 122 + QA GLY 421 OK 55 62 - 89 - 3995/2.7=17, 4014/5.3=12, ~3988=11, ~1326=11...(29) QQG VAL 104 + QA GLY 406 OK 54 97 - 56 - 3601/4.4=8, 3581/5.4=7, 3584/2.8=7, ~3573=5...(23) QD2 LEU 122 + QA GLY 421 OK 53 61 - 87 - 3991/2.7=13, ~3995=13, ~3988=11, ~1326=11...(29) QD1 ILE 100 - QA GLY 421 OK 26 70 - 37 - 2730/6.9=9, 3484/4.4=5, 2729/8.9=4, 2722/5.3=3...(14) QD1 ILE 100 - QA GLY 121 OK 25 70 - 36 - 2730/7.4=8, 3484/4.3=5, 2729/8.5=4, ~1327=3...(14) QG2 ILE 100 - QA GLY 406 OK 21 87 - 24 - ~3497=3, 1676/7.9=3, 3600/4.4=2, 1219/5.4=2...(8) QG2 ILE 100 - QA GLY 106 OK 20 87 - 23 - ~3497=3, 1676/7.9=3, 3600/4.4=2, 1235/2.5=2...(7) QD1 ILE 100 - QA GLY 406 OK 20 100 - 20 - 1219/5.4=2, 3601/4.4=2, 3484/4.4=2, 452/7.3=1...(10) QD1 ILE 100 - QA GLY 106 OK 19 100 - 19 - 1219/5.3=2, 3484/4.3=2, 3601/4.5=2, 1235/2.5=1...(10) QG2 VAL 77 - QA GLY 406 OK 19 100 - 19 - 1729/6.9=4, 1738/5.9=2, 1235/2.8=2, 3645/8.0=2...(8) QG2 VAL 77 - QA GLY 106 OK 19 100 - 19 - 1729/7.3=3, 1738/5.9=2, 3645/8.0=2, 1235/2.5=2...(8) QQG VAL 104 - QA GLY 421 OK 17 65 - 26 - 3585/2.7=10, 3582/2.5=2, ~592=2, ~3574=1...(6) QQG VAL 104 - QA GLY 121 OK 17 65 - 26 - 3585/2.5=10, 3582/2.5=2, ~592=2, ~3574=1...(6) ?HB3 LEU 73 - QA GLY 406 OK 14 100 - 14 - 1235/2.8=2, 3600/4.4=1, 3601/4.4=1 ?HB3 LEU 73 - QA GLY 106 OK 13 100 - 13 - 1235/2.5=2, 3600/4.4=1 QD2 LEU 122 - QA GLY 406 OK 13 93 - 14 - 4.8/3612=2, 2.1/4003=1, 3079/5.9=1 QD2 LEU 122 - QA GLY 106 OK 13 93 - 14 - 4.8/3612=2, 2.1/4003=1, 3079/5.9=1 QD2 LEU 86 - QA GLY 406 OK 12 99 - 12 - 3079/5.9=2, 1235/2.8=1, 3052/4.5=1 QD2 LEU 86 - QA GLY 106 OK 12 99 - 12 - 3079/5.9=2, 1235/2.5=1, 3052/4.3=1 QD1 LEU 122 - QA GLY 406 OK 12 95 - 13 - 4.8/3612=2, 2.1/4003=1, 3601/4.4=1 QD1 LEU 122 - QA GLY 106 OK 12 95 - 13 - 4.8/3612=2, 2.1/4003=1, 3601/4.5=1 QG1 VAL 77 - QA GLY 106 OK 12 81 - 15 - 3629/7.3=2, 1235/2.5=2, 3645/8.0=2, ~1235=1...(7) QG1 VAL 77 - QA GLY 406 OK 12 81 - 15 - 3629/6.9=2, 1235/2.8=2, ~1235=2, 3645/8.0=1...(6) QG2 ILE 100 - QA GLY 121 OK 10 55 - 19 - 1675/2.5=3, 1610/6.4=3, 1676/2.5=2, ~1327=2...(8) QG2 ILE 100 - QA GLY 421 OK 10 55 - 19 - 1675/2.7=3, 1610/7.0=2, 1676/2.5=2, ~1327=2...(9) QG1 VAL 88 - QA GLY 106 poor 8 71 - 11 - ~1233=1, 1235/2.5=1 QG1 VAL 88 - QA GLY 406 poor 8 71 - 11 - 1235/2.8=1, ~1233=1 QG2 VAL 77 - QA GLY 421 lone 5 70 - 6 - 1737/5.9=1 QG2 VAL 77 - QA GLY 121 lone 5 70 - 6 - 1737/5.9=1 QD2 LEU 86 - QA GLY 121 lone 3 67 - 5 - QD2 LEU 86 - QA GLY 421 lone 3 67 - 5 - ?HB3 LEU 73 - QA GLY 421 lone 3 69 - 4 - QG1 VAL 88 - QA GLY 421 lone 3 43 - 6 - ~1321=2 QG1 VAL 88 - QA GLY 121 lone 3 43 - 6 - ~1321=2 ?HB3 LEU 73 - QA GLY 121 lone 3 69 - 4 - QG1 VAL 77 - QA GLY 421 lone 2 50 - 5 - QG1 VAL 77 - QA GLY 121 lone 2 50 - 5 - Peak 3610 from c13no.peaks (4.74, 3.95, 46.37 ppm; 4.16 A): 0 out of 8 assignments used, low quality = 0.00: HA PRO 97 - QA GLY 406 lone 3 76 - 5 - HA PRO 97 - QA GLY 106 lone 3 76 - 5 - HA PRO 97 - QA GLY 421 lone 2 46 - 4 - 1330/8.7=2 HA PRO 97 - QA GLY 121 lone 2 46 - 4 - 1330/8.3=3 HA HIS 51 - QA GLY 106 lone 1 87 - 1 - HA HIS 51 - QA GLY 406 lone 1 87 - 1 - HA HIS 51 - QA GLY 121 lone 1 55 - 2 - HA HIS 51 - QA GLY 421 lone 1 55 - 1 - Peak 3611 from c13no.peaks (7.47, 3.95, 46.37 ppm; 4.30 A): 2 out of 12 assignments used, quality = 1.00: H GLN 107 + QA GLY 106 OK 99 99 - 100 - 2.5=100 H GLN 107 + QA GLY 406 OK 53 99 - 54 - 490/2.5=10, 1233/4.5=6, 491/5.9=6, 1232/5.5=5...(22) HE21 GLN 107 - QA GLY 106 OK 40 87 - 46 - 7.7=17, ~1232=9, 1.7/503=6, ~3624=5...(11) HE21 GLN 107 - QA GLY 406 OK 34 87 - 39 - ~1232=6, 506=5, 1.7/503=4, 508/4.4=4...(15) H SER 111 - QA GLY 406 OK 16 93 - 17 - 487/5.9=2, 492/2.5=2, 3621/4.5=2, 554/4.4=1...(7) H SER 111 - QA GLY 106 OK 15 93 - 16 - 492/2.5=2, 487/5.9=2, 3621/4.3=2, 554/4.3=1...(7) H GLN 107 - QA GLY 121 lone 6 69 - 8 - ~3612=1 H GLN 107 - QA GLY 421 lone 6 69 - 8 - ~3612=1 H SER 111 - QA GLY 421 lone 2 61 - 2 - H SER 111 - QA GLY 121 lone 2 61 - 2 - HE21 GLN 107 - QA GLY 121 lone 2 55 - 3 - HE21 GLN 107 - QA GLY 421 lone 1 55 - 3 - Peak 3612 from c13no.peaks (7.65, 3.95, 46.37 ppm; 4.31 A): 6 out of 16 assignments used, quality = 0.92: H LEU 122 + QA GLY 121 OK 70 70 - 100 - 2.5=100 H LEU 122 + QA GLY 421 OK 57 70 - 81 - 592/2.5=16, 615=12, 614/4.4=10, 1326/5.3=8...(28) H PHE 47 + QA GLY 421 OK 12 70 - 17 - 617/2.5=3, 679/7.0=2, 3984/4.4=2, 132/5.2=2...(9) H LEU 122 + QA GLY 406 OK 12 100 - 12 - 3585/5.8=4, 615=1 H PHE 47 + QA GLY 121 OK 12 70 - 17 - 617/2.5=3, 679/6.4=3, 3984/4.3=2, 3995/5.5=1...(9) H LEU 122 + QA GLY 106 OK 12 100 - 12 - 3585/5.6=4, 615=1 HE21 GLN 64 - QA GLY 421 poor 9 70 - 13 - 3984/4.4=2, 917/5.3=2, 617/2.5=2, 3986/5.3=1 HE21 GLN 64 - QA GLY 121 poor 9 70 - 13 - 3984/4.3=2, 917/5.4=2, 617/2.5=1, 3986/5.4=1 HE21 GLN 101 - QA GLY 406 lone 6 63 - 10 - ~4104=2, ~1227=2, 3.4/3606=1, ~4108=1 HE21 GLN 101 - QA GLY 106 lone 6 63 - 9 - ~4104=2, ~1227=2, 3.4/3606=1, ~4108=1 H PHE 47 - QA GLY 406 lone 5 100 - 5 - 3585/5.8=1 H PHE 47 - QA GLY 106 lone 5 100 - 5 - 3585/5.6=1 HE21 GLN 64 - QA GLY 406 lone 3 100 - 3 - 3585/5.8=1 HE21 GLN 64 - QA GLY 106 lone 2 100 - 2 - 3585/5.6=1 HE21 GLN 101 - QA GLY 421 lone 2 37 - 6 - HE21 GLN 101 - QA GLY 121 lone 2 37 - 6 - Peak 3613 from c13no.peaks (7.97, 3.95, 46.37 ppm; 3.65 A): 4 out of 28 assignments used, quality = 0.89: H GLY 121 + QA GLY 121 OK 66 66 - 100 - 2.5=100 H GLY 121 + QA GLY 421 OK 38 66 - 58 - 592/2.7=12, 620=9, 618/4.4=7, 596/5.2=6...(20) H VAL 104 + QA GLY 106 OK 33 98 - 33 - 7.9=10, 3604/4.4=5, 494/5.3=5, 726/5.6=4...(11) H VAL 104 + QA GLY 406 OK 23 98 - 24 - 3604/4.4=4, 494/5.4=4, 3582/5.8=3, ~3573=2...(9) H GLY 121 - QA GLY 406 lone 9 98 - 9 - 620=1 H GLY 121 - QA GLY 106 lone 8 98 - 8 - 620=1 H VAL 104 - QA GLY 421 poor 7 66 - 11 - ~3585=3, 592/2.7=2 H VAL 104 - QA GLY 121 poor 7 66 - 11 - ~3585=3, 592/2.5=2 H LEU 73 - QA GLY 106 lone 7 89 - 8 - ~530=2, 318/6.9=1, 318/4.3=1 H LEU 73 - QA GLY 406 lone 7 89 - 8 - ~530=1, 318/4.4=1 H ARG 124 - QA GLY 121 poor 7 39 - 17 - 8.3=8, 591/5.9=3, 608/7.1=1, 1340/5.5=1 H ARG 70 - QA GLY 106 lone 6 95 - 6 - ~529=1 H ARG 70 - QA GLY 406 lone 6 95 - 6 - ~529=1 H ARG 124 - QA GLY 421 poor 4 39 - 10 - 591/5.9=3, 7.9/615=1, 8.3/4003=1 H ALA 115 - QA GLY 406 lone 3 63 - 5 - 566/2.8=2 H ALA 115 - QA GLY 106 lone 3 63 - 5 - 566/2.5=2 H ARG 70 - QA GLY 421 lone 3 62 - 5 - H ARG 70 - QA GLY 121 lone 3 62 - 5 - H GLU 41 - QA GLY 406 lone 2 96 - 2 - H GLU 41 - QA GLY 106 lone 2 96 - 2 - H LEU 73 - QA GLY 121 lone 2 56 - 4 - H LEU 73 - QA GLY 421 lone 2 56 - 4 - H ALA 115 - QA GLY 421 lone 2 37 - 6 - 592/2.7=1 H ARG 124 - QA GLY 106 lone 2 65 - 3 - H ALA 115 - QA GLY 121 lone 2 37 - 5 - 592/2.5=1 H ARG 124 - QA GLY 406 lone 2 65 - 3 - H GLU 41 - QA GLY 421 lone 1 63 - 2 - H GLU 41 - QA GLY 121 lone 1 63 - 2 - Peak 3614 from c13no.peaks (8.40, 3.95, 46.37 ppm; 4.94 A): 2 out of 12 assignments used, quality = 0.81: H ASP 120 + QA GLY 121 OK 61 66 - 92 - 5.5=74, 596/2.5=20, 594/2.5=17, 1494/5.4=13...(13) H ASP 120 + QA GLY 421 OK 51 66 - 77 - 596/2.5=20, 594/2.7=16, 622/4.4=13, 1496/5.5=11...(15) H ALA 55 - QA GLY 421 poor 9 70 - 13 - 596/2.5=2, 594/2.7=2, 1496/5.5=1, 1494/5.5=1...(8) H ALA 55 - QA GLY 121 poor 9 70 - 13 - 594/2.5=2, 596/2.5=2, 3981/6.4=1, 1496/5.4=1...(6) H ASP 120 - QA GLY 406 lone 9 98 - 9 - 7.6/3942=1, 4.6/584=1, 7.6/3937=1, 4.7/620=1 H ASP 120 - QA GLY 106 lone 9 98 - 9 - 7.6/3942=1, 7.6/3937=1, 4.6/584=1, 4.7/3613=1 H ALA 55 - QA GLY 106 lone 2 100 - 2 - H ALA 55 - QA GLY 406 lone 2 100 - 2 - H ARG 44 - QA GLY 121 lone 2 41 - 5 - H ARG 44 - QA GLY 421 lone 2 41 - 5 - H ARG 44 - QA GLY 106 lone 1 68 - 2 - H ARG 44 - QA GLY 406 lone 1 68 - 2 - Peak 3615 from c13no.peaks (0.92, 2.30, 29.57 ppm; 3.62 A): 6 out of 16 assignments used, quality = 0.94: QD1 LEU 118 + QB GLN 407 OK 49 99 - 50 - 3935=14, 2.1/3933=10, 3936/2.1=8, ~3934=4...(14) QD1 LEU 118 + QB GLN 107 OK 49 99 - 49 - 3935=14, 2.1/3933=10, 3936/2.1=8, ~3934=4...(14) QD2 LEU 118 + QB GLN 407 OK 47 97 - 49 - 3933=14, 2.1/3935=11, 3934/2.1=7, ~3936=5...(13) QD2 LEU 118 + QB GLN 107 OK 47 97 - 48 - 3933=14, 2.1/3935=11, 3934/2.1=7, ~3936=5...(13) HB3 LEU 96 + QB GLN 107 OK 13 100 - 13 - ~3619=5, 3618/2.1=2, 3.2/1748=1 HB3 LEU 96 + QB GLN 407 OK 12 100 - 12 - ~3619=5, 3618/2.1=2, 3.2/1748=1 ?HB3 LEU 73 - QB GLN 407 lone 8 100 - 7 - 3618/2.1=1, 1251/4.0=1 ?HB3 LEU 73 - QB GLN 107 lone 7 100 - 7 - 3618/2.1=1 QG2 ILE 100 - QB GLN 407 lone 7 71 - 9 - QG1 VAL 77 - QB GLN 407 lone 6 78 - 8 - 1251/4.0=1 QG2 ILE 100 - QB GLN 107 lone 7 71 - 9 - QG1 VAL 77 - QB GLN 107 lone 6 78 - 8 - 1251/4.0=1 QG1 VAL 88 - QB GLN 407 lone 6 87 - 7 - QG1 VAL 88 - QB GLN 107 lone 6 87 - 7 - 3618/2.1=1 QD1 LEU 93 - QB GLN 407 lone 6 97 - 6 - 3275/6.8=1 QD1 LEU 93 - QB GLN 107 lone 5 97 - 5 - 3275/6.9=1 Peak 3616 from c13no.peaks (3.62, 2.30, 29.57 ppm; 4.80 A): 4 out of 4 assignments used, quality = 0.74: HD3 PRO 109 + QB GLN 107 OK 42 73 - 58 - 6.9=34, 529/3.2=14, 3.8/468=6, ~3707=4...(11) HD3 PRO 109 + QB GLN 407 OK 33 73 - 45 - 529/3.3=12, 3.8/468=5, 3709/4.0=4, 3678/6.8=4...(17) HA ARG 70 + QB GLN 407 OK 18 99 - 18 - 529/3.3=4, 501/4.0=3, 213/5.9=2, 6.9/470=1...(6) HA ARG 70 + QB GLN 107 OK 17 99 - 18 - 529/3.2=4, 501/4.0=3, 213/5.8=2, 6.9/470=1...(6) Peak 3617 from c13no.peaks (0.88, 4.33, 55.72 ppm; 3.23 A): 6 out of 60 assignments used, quality = 0.66: QQG VAL 104 + HA GLN 107 OK 22 98 - 23 - 8.6=5, 3584/2.9=3, ~3588=2, ~3573=2...(10) QQG VAL 104 + HA GLN 407 OK 18 98 - 18 - 3584/2.9=3, ~3588=2, ~3573=2, 3584/5.9=1...(6) QG2 VAL 77 + HA ARG 108 OK 18 60 - 30 - 1733/5.4=4, 1729/3.4=4, 1734/5.4=3, 3645/3.0=3...(11) QG2 VAL 77 + HA ARG 408 OK 17 60 - 29 - 1733/5.3=4, 1729/3.4=4, 1734/5.3=3, 3645/3.0=3...(9) QG2 VAL 77 + HA GLN 107 OK 12 100 - 12 - 1738/3.6=2, 1733/7.5=2, 1729/5.7=2, 1734/7.5=1 QG2 VAL 77 + HA GLN 407 OK 11 100 - 12 - 1738/3.6=2, 1729/5.8=2, 1733/8.1=1, 1734/8.1=1 QG1 VAL 77 - HA ARG 108 poor 10 41 - 24 - 3645/3.0=3, 3629/3.4=2, 3646/3.0=2, ~1729=2...(13) QG1 VAL 77 - HA ARG 408 poor 9 41 - 23 - 3629/3.4=2, 3645/3.0=2, ~1729=2, 3646/3.0=2...(12) QD1 ILE 100 - HA GLN 107 lone 7 100 - 7 - QD1 ILE 100 - HA GLN 407 lone 7 100 - 7 - QQG VAL 104 - HA ARG 108 poor 6 57 - 11 - 3597/3.8=3, 3584/6.5=1 QQG VAL 104 - HA ARG 408 poor 6 57 - 11 - 3597/3.8=3, 3584/6.2=1 QD2 LEU 122 - HA ARG 108 poor 6 53 - 12 - 934=1, 3079/3.0=1, 2.1/933=1 QD1 LEU 122 - HA ARG 108 poor 6 54 - 11 - 933=1, 2.1/934=1 QD2 LEU 122 - HA ARG 408 poor 6 53 - 11 - 934=1, 3079/2.9=1, 2.1/933=1 QD1 LEU 122 - HA ARG 408 poor 6 54 - 11 - 933=1, 2.1/934=1 QG2 VAL 77 - HA ALA 361 lone 6 95 - 6 - 1737/3.0=2 QG2 VAL 77 - HA ALA 61 lone 6 95 - 6 - 1737/3.0=2 QD2 LEU 122 - HA GLN 107 lone 6 95 - 6 - QG1 VAL 77 - HA GLN 107 lone 6 78 - 7 - QD2 LEU 122 - HA GLN 407 lone 6 95 - 6 - ?HB3 LEU 73 - HA GLN 407 lone 6 100 - 5 - 1235/2.9=1 ?HB3 LEU 73 - HA GLN 107 lone 5 100 - 5 - QD2 LEU 86 - HA GLN 107 lone 5 98 - 5 - 3079/3.6=1 QG1 VAL 77 - HA GLN 407 lone 5 78 - 7 - QD2 LEU 86 - HA GLN 407 lone 5 98 - 5 - 3079/3.6=1 QG2 ILE 100 - HA GLN 107 lone 5 85 - 6 - QD1 LEU 122 - HA GLN 107 lone 5 96 - 5 - ?HB3 LEU 73 - HA ARG 408 lone 5 60 - 8 - 3645/3.0=1, 3646/3.0=1 QG2 ILE 100 - HA GLN 407 lone 5 85 - 6 - QD1 LEU 122 - HA GLN 407 lone 5 96 - 5 - ?HB3 LEU 73 - HA ARG 108 lone 5 60 - 8 - 3645/3.0=1 QD1 ILE 100 - HA ARG 108 lone 4 61 - 7 - 3484=1 QD2 LEU 86 - HA ARG 408 lone 4 57 - 8 - 3079/2.9=1 QD1 LEU 122 - HA ALA 361 lone 4 90 - 5 - QD2 LEU 86 - HA ARG 108 lone 4 57 - 7 - 3079/3.0=1 QD1 ILE 100 - HA ARG 408 lone 4 61 - 7 - QD1 LEU 122 - HA ALA 61 lone 4 90 - 5 - QD2 LEU 122 - HA ALA 361 lone 4 88 - 4 - QD2 LEU 122 - HA ALA 61 lone 4 88 - 4 - QG1 VAL 77 - HA ALA 361 lone 3 71 - 5 - 2763/3.0=1 QG1 VAL 77 - HA ALA 61 lone 3 71 - 5 - 2763/3.0=1 QG2 ILE 100 - HA ARG 108 lone 3 45 - 7 - QG2 ILE 100 - HA ARG 408 lone 3 45 - 7 - QQG VAL 104 - HA ALA 361 lone 3 93 - 3 - QQG VAL 104 - HA ALA 61 lone 2 93 - 3 - QG1 VAL 88 - HA GLN 107 lone 2 68 - 4 - QG1 VAL 88 - HA GLN 407 lone 2 68 - 3 - QG1 VAL 88 - HA ALA 61 lone 2 62 - 3 - QG1 VAL 88 - HA ALA 361 lone 2 62 - 3 - QD2 LEU 86 - HA ALA 361 lone 1 93 - 2 - QD2 LEU 86 - HA ALA 61 lone 1 93 - 2 - QG1 VAL 88 - HA ARG 408 lone 1 34 - 4 - QG1 VAL 88 - HA ARG 108 lone 1 34 - 4 - QD1 ILE 100 - HA ALA 61 lone 1 96 - 1 - QD1 ILE 100 - HA ALA 361 lone 1 96 - 1 - QG2 ILE 100 - HA ALA 361 lone 1 78 - 2 - QG2 ILE 100 - HA ALA 61 lone 1 78 - 1 - ?HB3 LEU 73 - HA ALA 361 lone 1 95 - 1 - ?HB3 LEU 73 - HA ALA 61 lone 1 95 - 1 - Peak 3618 from c13no.peaks (0.92, 2.44, 34.43 ppm; 3.28 A): 6 out of 16 assignments used, quality = 0.92: QD1 LEU 118 + QG GLN 407 OK 45 99 - 46 - 3935/2.1=9, 3936=8, 2.1/3934=6, ~3933=5...(15) QD1 LEU 118 + QG GLN 107 OK 45 99 - 46 - 3935/2.1=9, 3936=8, 2.1/3934=6, ~3933=5...(14) QD2 LEU 118 + QG GLN 407 OK 42 97 - 43 - 3933/2.1=8, 3934=8, 2.1/3936=7, ~3935=5...(14) QD2 LEU 118 + QG GLN 107 OK 42 97 - 43 - 3933/2.1=8, 3934=8, 2.1/3936=7, ~3935=5...(13) HB3 LEU 96 + QG GLN 107 OK 12 100 - 12 - 3.2/3619=7, 3615/2.1=1 HB3 LEU 96 + QG GLN 407 OK 11 100 - 11 - 3.2/3619=6, 3615/2.1=1 QG1 VAL 88 - QG GLN 107 lone 6 87 - 7 - ~1237=2, ~1241=2, 1244/2.3=1 QG1 VAL 88 - QG GLN 407 lone 6 87 - 7 - ~1237=2, ~1241=2 ?HB3 LEU 73 - QG GLN 407 lone 6 100 - 5 - 3615/2.1=1 ?HB3 LEU 73 - QG GLN 107 lone 5 100 - 5 - 3615/2.1=1 QG2 ILE 100 - QG GLN 107 lone 5 71 - 6 - QG2 ILE 100 - QG GLN 407 lone 4 71 - 6 - QG1 VAL 77 - QG GLN 107 lone 4 78 - 5 - QG1 VAL 77 - QG GLN 407 lone 4 78 - 5 - QD1 LEU 93 - QG GLN 407 lone 3 97 - 3 - QD1 LEU 93 - QG GLN 107 lone 2 97 - 3 - Peak 3619 from c13no.peaks (0.51, 2.44, 34.43 ppm; 4.67 A): 0 out of 4 assignments used, low quality = 0.00: QD1 LEU 96 - QG GLN 107 poor 7 63 - 12 - 3.2/3618=2, ~1748=2, ~3615=1, ~1244=1 QD1 LEU 96 - QG GLN 407 poor 6 63 - 10 - 3.2/3618=2, ~1748=2, ~3615=1 ?HB3 LEU 73 - QG GLN 107 lone 2 72 - 2 - ?HB3 LEU 73 - QG GLN 407 lone 1 72 - 1 - Peak 3620 from c13no.peaks (3.20, 4.32, 55.69 ppm; 4.12 A): 8 out of 24 assignments used, quality = 0.85: QD ARG 74 + HA ARG 408 OK 25 74 - 34 - ~1250=7, 502/2.9=5, 5.2/312=4, ~2673=4...(13) QD ARG 74 + HA ARG 108 OK 25 74 - 34 - ~1250=7, 502/3.0=5, 5.2/312=4, ~2673=4...(13) HD3 PRO 75 + HA ARG 408 OK 23 55 - 42 - 2690=7, 1.8/2691=7, 4.8/312=5, 2688/3.8=4...(14) HD3 PRO 75 + HA ARG 108 OK 23 55 - 42 - 2690=7, 1.8/2691=7, 4.8/312=5, 502/3.0=4...(14) QD ARG 74 + HA GLN 107 OK 21 96 - 22 - 502/3.6=5, 2658/2.5=5, ~2674=3, 505/5.6=2 QD ARG 74 + HA GLN 407 OK 21 96 - 22 - 502/3.6=5, 2658/2.5=5, ~2674=3, 505/5.9=2 HD3 PRO 75 + HA GLN 407 OK 16 76 - 21 - 502/3.6=4, 2690=3, 1.8/2691=3, 2690/5.4=3...(7) HD3 PRO 75 + HA GLN 107 OK 16 76 - 21 - 502/3.6=4, 2690=3, 1.8/2691=3, 2690/5.4=3...(7) HD3 PRO 75 - HA ALA 361 lone 5 83 - 6 - 2690=1 HD3 PRO 75 - HA ALA 61 lone 5 83 - 6 - HD2 ARG 44 - HA ALA 361 lone 5 92 - 5 - ~1597=2 HD2 ARG 44 - HA ALA 61 lone 5 92 - 5 - ~1597=2 HD2 ARG 44 - HA ARG 108 lone 4 63 - 6 - HD2 ARG 44 - HA ARG 408 lone 4 63 - 6 - QD ARG 74 - HA ALA 361 lone 3 100 - 3 - QD ARG 74 - HA ALA 61 lone 3 100 - 3 - QD ARG 124 - HA ARG 408 lone 2 49 - 5 - QD ARG 124 - HA ARG 108 lone 2 49 - 4 - QD ARG 124 - HA GLN 107 lone 2 69 - 3 - QD ARG 124 - HA GLN 407 lone 2 69 - 3 - HD2 ARG 44 - HA GLN 107 lone 2 85 - 2 - HD2 ARG 44 - HA GLN 407 lone 2 85 - 2 - QD ARG 124 - HA ALA 361 lone 2 76 - 2 - QD ARG 124 - HA ALA 61 lone 2 76 - 2 - Peak 3621 from c13no.peaks (7.47, 2.30, 29.57 ppm; 4.14 A): 3 out of 6 assignments used, quality = 1.00: H GLN 107 + QB GLN 107 OK 100 100 - 100 - 3.2=100 HE21 GLN 107 + QB GLN 107 OK 85 85 - 100 - 4.0=100 H GLN 107 + QB GLN 407 OK 65 100 - 65 - 1232/2.1=11, 491/4.0=9, 1233=8, 525/2.5=7...(24) HE21 GLN 107 - QB GLN 407 OK 45 85 - 53 - 2.3/470=9, 3624/2.1=7, ~1242=5, 508/2.5=5...(17) H SER 111 - QB GLN 407 OK 27 95 - 28 - 487/4.0=4, 554/5.0=2, 553/7.9=2, 554/2.5=2...(13) H SER 111 - QB GLN 107 OK 25 95 - 26 - 487/4.0=3, 553/7.9=2, 8.6/3616=2, 554/2.5=2...(12) Peak 3622 from c13no.peaks (7.85, 2.30, 29.57 ppm; 4.68 A): 6 out of 14 assignments used, quality = 0.70: HE21 GLN 71 + QB GLN 407 OK 21 95 - 22 - 3625/2.1=8, ~267=3, 3.5/470=3, ~2620=3...(7) HE21 GLN 71 + QB GLN 107 OK 20 95 - 22 - 3625/2.1=8, ~267=3, 3.5/470=3, ~2620=3...(7) H LEU 118 + QB GLN 407 OK 18 89 - 20 - 4.8/3935=9, 4.8/3933=8, 3921/3935=1, 3916/3933=1 H LEU 118 + QB GLN 107 OK 18 89 - 20 - 4.8/3935=9, 4.8/3933=8, 3921/3935=1, 3916/3933=1 H GLN 82 + QB GLN 407 OK 16 100 - 16 - 3625/2.1=5, 4.3/470=2, ~308=2, ~305=1 H GLN 82 + QB GLN 107 OK 16 100 - 16 - 3625/2.1=5, 4.3/470=2, ~308=2, ~305=1 H GLU 114 - QB GLN 107 poor 10 81 - 12 - 563/3.2=3, ~3857=2, 539/8.7=2 H GLU 114 - QB GLN 407 poor 9 81 - 12 - 563/3.3=3, ~3857=2, 539/8.8=2 H GLU 85 - QB GLN 407 lone 6 78 - 7 - ~3041=2, 3625/2.1=2 H GLU 85 - QB GLN 107 lone 5 78 - 7 - ~3041=2, 3625/2.1=2 H ALA 43 - QB GLN 407 lone 5 99 - 5 - 696/2.1=1 H ALA 43 - QB GLN 107 lone 5 99 - 5 - 696/2.1=1 H ALA 42 - QB GLN 407 lone 3 71 - 4 - H ALA 42 - QB GLN 107 lone 3 71 - 4 - Peak 3623 from c13no.peaks (7.47, 4.33, 55.72 ppm; 3.67 A): 2 out of 18 assignments used, quality = 1.00: H GLN 107 + HA GLN 107 OK 100 100 - 100 - 2.9=100 H GLN 107 + HA GLN 407 OK 55 100 - 56 - 525=9, 491/3.6=9, 1233/2.5=7, 1232/3.3=7...(24) HE21 GLN 107 - HA GLN 107 OK 38 85 - 45 - 5.6=28, 1.7/504=6, ~1232=5, ~3624=3...(7) HE21 GLN 107 - HA GLN 407 OK 36 85 - 43 - 2.3/1424=7, 508=5, 3624/3.3=5, ~1232=4...(15) H GLN 107 - HA ARG 108 OK 30 60 - 51 - 6.5=18, 491/3.0=14, 529/3.8=8, 3.2/468=4...(13) H GLN 107 - HA ARG 408 OK 27 60 - 46 - 491/2.9=10, 529/3.8=7, 525=5, 1233/5.0=4...(17) H SER 111 - HA ARG 408 OK 19 53 - 35 - 554=5, 553/4.8=5, 487/2.9=4, 3707/3.8=3...(16) H SER 111 - HA GLN 407 OK 18 95 - 19 - 487/3.6=3, 554=3, 3621/2.5=2, 554/5.4=2...(7) H SER 111 - HA GLN 107 OK 18 95 - 19 - 487/3.6=3, 554=2, 3621/2.5=2, 553/8.1=2...(7) H SER 111 - HA ARG 108 OK 17 53 - 32 - 553/4.8=5, 554=5, 487/3.0=3, 3707/3.8=3...(13) HE21 GLN 107 - HA ARG 108 OK 12 45 - 28 - 8.3=9, 2.3/1424=4, 4.0/468=3, 487/3.0=3...(10) HE21 GLN 107 - HA ARG 408 OK 12 45 - 28 - 2.3/1424=4, 4.0/468=3, 508=3, 487/2.9=3...(12) H GLN 107 - HA ALA 361 lone 6 95 - 6 - H SER 111 - HA ALA 361 lone 6 88 - 7 - 1261/2.1=1, 554=1 H SER 111 - HA ALA 61 lone 6 88 - 7 - 1261/2.1=1, 554=1 H GLN 107 - HA ALA 61 lone 6 95 - 6 - HE21 GLN 107 - HA ALA 61 lone 3 78 - 4 - HE21 GLN 107 - HA ALA 361 lone 3 78 - 4 - Peak 3624 from c13no.peaks (7.47, 2.44, 34.43 ppm; 3.59 A): 4 out of 6 assignments used, quality = 1.00: HE21 GLN 107 + QG GLN 107 OK 97 97 - 100 - 2.3=100 H GLN 107 + QG GLN 107 OK 65 95 - 68 - 4.4=55, 491/4.4=8, 490/6.7=4, ~508=3...(12) HE21 GLN 107 + QG GLN 407 OK 52 97 - 54 - 1236=9, 511/2.3=7, 1.7/1242=6, 4.0/470=5...(20) H GLN 107 + QG GLN 407 OK 52 95 - 55 - 1232=13, 1233/2.1=8, 491/4.3=6, 3.2/470=6...(22) H SER 111 - QG GLN 407 OK 11 81 - 13 - 487/4.3=2, 3621/2.1=2, 554/3.3=1, 553/8.5=1...(6) H SER 111 - QG GLN 107 OK 10 81 - 12 - 487/4.4=2, 3621/2.1=2, 554/3.4=1, 553/8.8=1 Peak 3625 from c13no.peaks (7.87, 2.44, 34.43 ppm; 4.13 A): 4 out of 10 assignments used, quality = 0.55: HE21 GLN 71 + QG GLN 407 OK 23 100 - 23 - 269=5, 1.7/267=4, 3622/2.1=3, 6.9/3626=3...(10) HE21 GLN 71 + QG GLN 107 OK 23 100 - 23 - 269=5, 1.7/267=4, 3622/2.1=3, 6.9/3626=3...(10) H GLN 82 + QG GLN 407 OK 13 87 - 16 - 3.3/308=2, 3622/2.1=2, 2.9/305=1, ~503=1...(7) H GLN 82 + QG GLN 107 OK 13 87 - 15 - 3.3/308=2, 3622/2.1=2, 2.9/305=1, ~503=1...(7) H GLU 85 - QG GLN 407 lone 4 100 - 4 - H GLU 85 - QG GLN 107 lone 4 100 - 4 - H ALA 43 - QG GLN 407 lone 3 98 - 3 - 696=1 H ALA 43 - QG GLN 107 lone 3 98 - 3 - 696=1 H ALA 42 - QG GLN 407 lone 2 99 - 2 - H ALA 42 - QG GLN 107 lone 2 99 - 2 - Peak 3626 from c13no.peaks (8.32, 2.44, 34.43 ppm; 4.05 A): 0 out of 6 assignments used, low quality = 0.30: H GLN 71 - QG GLN 407 OK 12 90 - 13 - 272=4, 6.9/3625=2, 3.0/1348=2, 3.3/2612=1 H GLN 71 - QG GLN 107 OK 12 90 - 13 - 272=4, 6.9/3625=2, 3.0/1348=1, 3.3/2612=1 H ARG 74 - QG GLN 107 OK 10 68 - 15 - 312/6.1=2, 290/4.4=2, 3650/6.3=2, 3652/8.0=2...(6) H ARG 74 - QG GLN 407 poor 9 68 - 13 - 312/6.0=2, 290/4.3=2, 3650/6.8=2, 3652/8.7=1...(6) H TYR 52 - QG GLN 407 lone 0 63 - 1 - H TYR 52 - QG GLN 107 lone 0 63 - 1 - Peak 3627 from c13no.peaks (7.66, 2.48, 34.43 ppm; 3.80 A): 2 out of 6 assignments used, quality = 1.00: HE21 GLN 64 + HG3 GLN 64 OK 99 99 - 100 - 3.5=100 HE21 GLN 64 + HG3 GLN 364 OK 69 99 - 70 - 913=14, 2337/1.8=13, 1.7/2353=13, 3.5/2333=10...(17) H LEU 122 - HG3 GLN 364 poor 9 92 - 10 - 3.0/2349=3, 1323/1.8=2, ~2329=1, ~2330=1 H LEU 122 - HG3 GLN 64 lone 9 92 - 10 - 3.0/2349=3, 1323/1.8=2, ~2329=1 H PHE 47 - HG3 GLN 364 lone 4 97 - 4 - 2337/1.8=1 H PHE 47 - HG3 GLN 64 lone 4 97 - 4 - 2337/1.8=1 Peak 3628 from c13no.peaks (7.62, 2.48, 34.43 ppm; 3.72 A): 0 out of 12 assignments used, low quality = 0.24: HE21 GLN 59 - HG3 GLN 64 OK 13 100 - 13 - 829=4, 1.7/828=2, 849/6.6=1 HE21 GLN 59 - HG3 GLN 364 OK 13 100 - 13 - 829=4, 1.7/828=2, 849/5.9=1 H GLY 57 - HG3 GLN 364 lone 8 99 - 8 - 4.3/2349=3, 823/3.0=2 H GLY 57 - HG3 GLN 64 lone 8 99 - 8 - 4.3/2349=3, 823/3.0=1 H LEU 122 - HG3 GLN 364 lone 7 76 - 9 - 3.0/2349=3, 1323/1.8=2, ~2329=1 H LEU 122 - HG3 GLN 64 lone 6 76 - 8 - 3.0/2349=3, 1323/1.8=2, ~2329=1 HE21 GLN 101 - HG3 GLN 364 lone 3 100 - 3 - 1195=2 HE21 GLN 101 - HG3 GLN 64 lone 2 100 - 2 - 1195=1 H PHE 47 - HG3 GLN 364 lone 2 63 - 2 - H PHE 47 - HG3 GLN 64 lone 1 63 - 2 - H ALA 95 - HG3 GLN 364 lone 1 99 - 1 - H ALA 95 - HG3 GLN 64 lone 1 99 - 1 - Peak 3629 from c13no.peaks (0.88, 1.53, 26.01 ppm; 3.87 A): 4 out of 20 assignments used, quality = 0.95: QG2 VAL 77 + QG ARG 408 OK 58 100 - 58 - 1733/2.5=13, 1734/2.5=10, 1729=9, 2.1/2776=5...(20) QG2 VAL 77 + QG ARG 108 OK 58 100 - 58 - 1733/2.5=13, 1734/2.5=10, 1729=9, 2.1/2776=5...(18) QG1 VAL 77 + QG ARG 108 OK 47 85 - 56 - ~1733=8, 2.1/1729=7, ~1734=6, 2.1/2776=5...(20) QG1 VAL 77 + QG ARG 408 OK 46 85 - 55 - ~1733=8, 2.1/1729=7, ~1734=6, 2.1/2776=5...(20) QQG VAL 104 - QG ARG 108 OK 16 96 - 17 - 3597/4.4=3, 3584/6.9=2, 3639/2.5=1, 3645/2.5=1 QQG VAL 104 - QG ARG 408 OK 15 96 - 16 - 3597/4.4=3, 3584/6.5=2, 3639/2.5=2, 3640/2.5=1 QD2 LEU 122 - QG ARG 108 OK 13 90 - 14 - 3639/2.5=1, 3645/2.5=1, 3079/4.3=1, 3640/2.5=1 QD2 LEU 122 - QG ARG 408 OK 13 90 - 14 - 3639/2.5=1, 3079/4.1=1, 3645/2.5=1 QD1 LEU 122 - QG ARG 108 OK 13 92 - 14 - 3639/2.5=1, 3645/2.5=1, 3640/2.5=1, 933/3.4=1 QG2 ILE 100 - QG ARG 108 OK 13 90 - 14 - 3639/2.5=1, 3640/2.5=1, 3645/2.5=1 QD1 LEU 122 - QG ARG 408 OK 13 92 - 14 - 3639/2.5=1, 933/3.4=1, 3645/2.5=1 ?HB3 LEU 73 - QG ARG 408 OK 13 100 - 13 - 3645/2.5=2, 3639/2.5=2, 3640/2.5=1, 3646/2.5=1 QG2 ILE 100 - QG ARG 408 OK 12 90 - 14 - 3639/2.5=1, 3640/2.5=1 QD1 ILE 100 - QG ARG 108 OK 12 100 - 12 - 3484/3.4=1, 3639/2.5=1, 3640/2.5=1 QD2 LEU 86 - QG ARG 408 OK 12 99 - 12 - 3079/4.1=1, 3645/2.5=1 QD1 ILE 100 - QG ARG 408 OK 11 100 - 11 - 3484/3.4=1, 3639/2.5=1, 3640/2.5=1 ?HB3 LEU 73 - QG ARG 108 OK 11 100 - 11 - 3645/2.5=1, 3639/2.5=1, 3646/2.5=1, 3640/2.5=1 QD2 LEU 86 - QG ARG 108 OK 11 99 - 11 - 3079/4.3=1, 3645/2.5=1 QG1 VAL 88 - QG ARG 108 lone 4 76 - 5 - QG1 VAL 88 - QG ARG 408 lone 4 76 - 5 - Peak 3630 from c13no.peaks (3.15, 1.53, 26.01 ppm; 3.69 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 108 + QG ARG 108 OK 100 100 - 100 - 2.5=100 HD3 ARG 108 + QG ARG 408 OK 64 100 - 64 - 1.8/3631=12, 3641/2.5=9, 3.5/1286=8, 1273/3.4=6...(24) HD3 ARG 70 - QG ARG 408 OK 25 89 - 28 - 2566=4, 1.8/2571=3, 3641/2.5=3, 3.0/2575=2...(11) HD3 ARG 70 - QG ARG 108 OK 24 89 - 27 - 2566=4, 1.8/2571=3, 3641/2.5=3, 3.0/2575=2...(11) Peak 3631 from c13no.peaks (3.27, 1.53, 26.01 ppm; 3.63 A): 2 out of 10 assignments used, quality = 1.00: HD2 ARG 108 + QG ARG 108 OK 100 100 - 100 - 2.5=100 HD2 ARG 108 + QG ARG 408 OK 63 100 - 63 - 1.8/3630=11, 3642/2.5=9, 3644/2.5=8, 3.5/1286=8...(24) HB2 PHE 47 - QG ARG 108 lone 9 99 - 9 - 4.6/3650=2, 3642/2.5=1 HB2 PHE 47 - QG ARG 408 lone 9 99 - 9 - 4.6/3650=2, 3642/2.5=1 HB2 PHE 50 - QG ARG 108 lone 4 99 - 4 - HB2 PHE 50 - QG ARG 408 lone 4 99 - 4 - QD ARG 46 - QG ARG 408 lone 3 95 - 3 - QD ARG 46 - QG ARG 108 lone 3 95 - 3 - QD ARG 103 - QG ARG 108 lone 2 76 - 3 - QD ARG 103 - QG ARG 408 lone 2 76 - 3 - Peak 3632 from c13no.peaks (3.99, 1.53, 26.01 ppm; 4.24 A): 11 out of 24 assignments used, quality = 0.95: HD2 PRO 75 + QG ARG 408 OK 50 99 - 51 - 4.8/3650=8, 2682=8, 1.8/2678=6, 2691/3.4=6...(14) HD2 PRO 75 + QG ARG 108 OK 49 99 - 50 - 2682=8, 4.8/3650=8, 1.8/2678=5, 2691/3.4=5...(14) HB3 SER 111 + QG ARG 408 OK 25 100 - 25 - 3638/2.5=3, 3637/2.5=3, 1.8/3633=2, 3725/7.4=2...(13) HB3 SER 111 + QG ARG 108 OK 24 100 - 24 - 3638/2.5=3, 3637/2.5=2, 3722/8.3=2, 1.8/3633=2...(13) HA GLN 71 + QG ARG 408 OK 18 95 - 20 - 3637/2.5=3, 3638/2.5=3, ~273=2, 5.4/213=2...(7) HA GLN 71 + QG ARG 108 OK 18 95 - 19 - 3637/2.5=3, 3638/2.5=3, 5.4/213=2, ~273=2...(7) HB3 SER 79 + QG ARG 408 OK 14 100 - 14 - 6.7/1286=1, 6.1/1201=1, 8.3/1729=1, 3638/2.5=1...(7) HB3 SER 79 + QG ARG 108 OK 13 100 - 13 - 6.7/1286=1, 6.1/1201=1, 8.3/1729=1, 3638/2.5=1...(7) HA ILE 100 + QG ARG 108 OK 11 85 - 13 - 3638/2.5=2, 3637/2.5=2, ~3657=1, 3.2/3629=1 HA ILE 100 + QG ARG 408 OK 11 85 - 13 - 3638/2.5=2, 3637/2.5=2, ~3657=1, 3.2/3629=1 QA GLY 121 + QG ARG 408 OK 10 92 - 11 - 2.5/1320=2, 3638/2.5=1, 3637/2.5=1 QA GLY 121 - QG ARG 108 poor 10 92 - 11 - 2.5/1320=2, 3638/2.5=1, 3637/2.5=1 HA ARG 46 - QG ARG 408 lone 9 97 - 9 - 3638/2.5=2, 6.7/3650=2, 3637/2.5=1 HA ARG 46 - QG ARG 108 lone 8 97 - 9 - 3638/2.5=2, 6.7/3650=2, 3637/2.5=1 HA PRO 112 - QG ARG 408 lone 8 96 - 9 - 500/4.1=1, 3809/7.4=1 HA PRO 112 - QG ARG 108 lone 8 96 - 8 - 3809/7.2=1, 500/4.3=1 HA GLN 105 - QG ARG 408 lone 6 87 - 7 - HA GLN 105 - QG ARG 108 lone 6 87 - 7 - 527/6.9=1, 4.3/3629=1 HA PHE 92 - QG ARG 408 lone 4 100 - 4 - HA PHE 92 - QG ARG 108 lone 4 100 - 4 - HA GLN 91 - QG ARG 408 lone 2 78 - 2 - HA GLN 91 - QG ARG 108 lone 2 78 - 2 - QA GLY 127 - QG ARG 408 lone 1 73 - 1 - QA GLY 127 - QG ARG 108 lone 1 73 - 1 - Peak 3633 from c13no.peaks (4.32, 1.53, 26.01 ppm; 3.89 A): 3 out of 14 assignments used, quality = 1.00: HA ARG 108 + QG ARG 108 OK 100 100 - 100 - 3.4=100 HA ARG 108 + QG ARG 408 OK 70 100 - 70 - 3.0/1286=10, 1273/2.5=8, 3635/2.5=8, 1277=8...(28) HA GLN 107 + QG ARG 108 OK 46 97 - 47 - 5.7=31, 3647/2.5=4, 3635/2.5=4, 3636/2.5=4...(10) HA GLN 107 - QG ARG 408 OK 36 97 - 37 - 3635/2.5=4, 3.6/3649=3, 3636/2.5=3, 6.2/1286=3...(18) HB2 SER 111 - QG ARG 408 OK 20 99 - 21 - 1.8/3632=3, 3740/7.2=2, 3635/2.5=2, 3636/2.5=2...(11) HB2 SER 111 - QG ARG 108 OK 19 99 - 19 - 1.8/3632=3, 3740/7.1=2, 3736/7.2=2, 3635/2.5=2...(10) HA ARG 123 - QG ARG 408 OK 12 97 - 12 - 4047/4.1=1, 3635/2.5=1, 1232/2.5=1, 3636/2.5=1 HA ARG 123 - QG ARG 108 OK 12 97 - 12 - 3635/2.5=1, 1232/2.5=1, 4047/4.3=1, 3636/2.5=1 HA LEU 122 - QG ARG 408 lone 9 99 - 9 - 3635/2.5=1 HA LEU 122 - QG ARG 108 lone 9 99 - 9 - 3635/2.5=1 HA ALA 61 - QG ARG 408 lone 7 100 - 6 - HA ALA 61 - QG ARG 108 lone 6 100 - 6 - HB THR 56 - QG ARG 408 lone 1 68 - 1 - HB THR 56 - QG ARG 108 lone 1 68 - 1 - Peak 3634 from c13no.peaks (0.88, 4.32, 55.46 ppm; 3.72 A): 7 out of 60 assignments used, quality = 0.89: QG2 VAL 77 + HA ARG 108 OK 41 100 - 41 - 1733/5.4=6, 1729/3.4=5, 1734/5.4=5, 3645/3.0=4...(14) QG2 VAL 77 + HA ARG 408 OK 40 100 - 40 - 1733/5.3=6, 1729/3.4=5, 1734/5.3=5, 3645/3.0=4...(15) QG1 VAL 77 + HA ARG 108 OK 29 85 - 34 - 3645/3.0=3, 3646/3.0=3, 3629/3.4=3, ~1729=3...(16) QG1 VAL 77 + HA ARG 408 OK 28 85 - 33 - 3629/3.4=3, 3645/3.0=3, ~1729=3, 3646/3.0=2...(16) QQG VAL 104 + HA GLN 107 OK 17 54 - 31 - 8.6=8, 3584/2.9=5, ~3588=3, ~3573=3...(11) QD1 LEU 122 + HA ARG 108 OK 15 92 - 16 - 933=2, 2.1/934=1, 2.1/897=1 QD2 LEU 122 + HA ARG 108 OK 15 90 - 16 - 2.1/933=1, 3079/3.0=1, 934=1, 2.1/897=1 QD1 LEU 122 - HA ARG 408 OK 15 92 - 16 - 933=2, 2.1/934=1, 2.1/897=1 QD2 LEU 122 - HA ARG 408 OK 15 90 - 16 - 2.1/933=1, 3079/2.9=1, 934=1, 2.1/897=1 QQG VAL 104 - HA ARG 108 OK 14 96 - 15 - 3597/3.8=3, 3584/6.5=2, 3645/3.0=1 QQG VAL 104 - HA ARG 408 OK 14 96 - 15 - 3597/3.8=4, 3584/6.2=2, 3645/3.0=1 QQG VAL 104 - HA GLN 407 OK 13 54 - 23 - 3584/2.9=4, ~3588=3, ~3573=2, 3584/5.9=2...(8) ?HB3 LEU 73 - HA ARG 408 OK 12 100 - 12 - 3645/3.0=1, 3646/3.0=1, 3629/3.4=1 QD2 LEU 86 - HA ARG 408 OK 11 99 - 11 - 3079/2.9=2 QD2 LEU 86 - HA ARG 108 OK 11 99 - 11 - 3079/3.0=2 ?HB3 LEU 73 - HA ARG 108 OK 11 100 - 11 - 3645/3.0=1, 3646/3.0=1, 3629/3.4=1 QG2 VAL 77 - HA GLN 107 OK 11 61 - 18 - 1733/7.5=3, 1729/5.7=2, 1738/3.6=2, 1734/7.5=2...(7) QD1 ILE 100 - HA ARG 108 OK 11 100 - 11 - 3484=2 QD1 ILE 100 - HA ARG 408 OK 10 100 - 10 - 3484=2 QG2 VAL 77 - HA GLN 407 OK 10 61 - 17 - 1729/5.8=2, 1738/3.6=2, 1733/8.1=2, 1734/8.1=2...(6) QG2 ILE 100 - HA ARG 108 poor 10 90 - 11 - 3.0/3484=1 QG2 ILE 100 - HA ARG 408 poor 10 90 - 11 - 3.0/3484=1 QG2 VAL 77 - HA ALA 361 lone 7 75 - 10 - 1737/3.0=2, ~2774=1, ~2763=1 QG2 VAL 77 - HA ALA 61 lone 7 75 - 9 - 1737/3.0=2, ~2774=1, ~2763=1 QD1 ILE 100 - HA GLN 107 poor 6 60 - 10 - 3484=1, 2726/2.5=1 QD1 ILE 100 - HA GLN 407 lone 6 60 - 10 - 3484=1, 2726/2.5=1 QG1 VAL 77 - HA GLN 107 poor 5 45 - 11 - 3629/5.7=1, 3645/6.2=1, 2764/3.6=1, 3646/6.2=1 QG1 VAL 88 - HA ARG 408 lone 5 76 - 6 - ~1246=1 QG1 VAL 88 - HA ARG 108 lone 5 76 - 6 - ~1246=1 ?HB3 LEU 73 - HA GLN 407 lone 5 60 - 8 - 1235/2.9=1 ?HB3 LEU 73 - HA GLN 107 lone 5 60 - 8 - 1235/2.9=1 QG1 VAL 77 - HA GLN 407 poor 5 45 - 10 - 3629/5.8=1, 1235/2.9=1, 2764/3.6=1 QG1 VAL 77 - HA ALA 361 lone 4 57 - 8 - 2763/3.0=2, ~1737=1, ~2774=1 QG2 ILE 100 - HA GLN 107 lone 4 49 - 9 - 3.0/3484=1, 1235/2.9=1 QD2 LEU 86 - HA GLN 107 lone 4 59 - 7 - 3079/3.6=2, 3052/2.5=1 QD2 LEU 86 - HA GLN 407 lone 4 59 - 7 - 3079/3.6=2, 3052/2.5=1 QG1 VAL 77 - HA ALA 61 lone 4 57 - 8 - 2763/3.0=2, ~1737=1, ~2774=1 QG2 ILE 100 - HA GLN 407 lone 4 49 - 9 - 3.0/3484=1, 1235/2.9=1 QD1 LEU 122 - HA ALA 361 lone 4 63 - 7 - QD1 LEU 122 - HA ALA 61 lone 4 63 - 6 - QD2 LEU 122 - HA GLN 107 lone 4 49 - 8 - 3079/3.6=1 QD2 LEU 122 - HA GLN 407 lone 4 49 - 8 - 3079/3.6=1 QD2 LEU 122 - HA ALA 361 lone 4 62 - 6 - QD2 LEU 122 - HA ALA 61 lone 4 62 - 6 - QD1 LEU 122 - HA GLN 107 lone 4 51 - 7 - QD1 LEU 122 - HA GLN 407 lone 4 51 - 7 - QG1 VAL 88 - HA ALA 361 lone 3 49 - 5 - QG1 VAL 88 - HA ALA 61 lone 3 49 - 5 - QQG VAL 104 - HA ALA 361 lone 3 67 - 4 - QQG VAL 104 - HA ALA 61 lone 2 67 - 3 - QD2 LEU 86 - HA ALA 361 lone 2 73 - 3 - QD2 LEU 86 - HA ALA 61 lone 2 73 - 3 - QG1 VAL 88 - HA GLN 107 lone 2 39 - 5 - QG1 VAL 88 - HA GLN 407 lone 2 39 - 5 - QG2 ILE 100 - HA ALA 61 lone 2 62 - 3 - QG2 ILE 100 - HA ALA 361 lone 2 62 - 3 - QD1 ILE 100 - HA ALA 61 lone 2 74 - 2 - QD1 ILE 100 - HA ALA 361 lone 1 74 - 2 - ?HB3 LEU 73 - HA ALA 361 lone 1 74 - 2 - ?HB3 LEU 73 - HA ALA 61 lone 1 74 - 2 - Peak 3635 from c13no.peaks (4.32, 3.27, 43.48 ppm; 3.81 A): 6 out of 14 assignments used, quality = 0.92: HA ARG 108 + HD2 ARG 408 OK 58 100 - 58 - 1273/1.8=9, 3.0/3642=9, 3.4/3631=9, 3.0/3644=7...(15) HA ARG 108 + HD2 ARG 108 OK 49 100 - 49 - 5.4=35, 1273/1.8=8, ~3643=6 HA GLN 107 + HD2 ARG 108 OK 28 97 - 29 - 7.5=13, 3633/2.5=4, 3636/1.8=4, 3647/3.5=3...(6) HA GLN 107 + HD2 ARG 408 OK 27 97 - 28 - 5.7/3631=4, 3636/1.8=4, 6.2/3642=3, 3633/2.5=3...(9) HB2 SER 111 + HD2 ARG 408 OK 16 99 - 16 - 1.8/3638=3, 3636/1.8=2, 3633/2.5=2, ~3637=2...(8) HB2 SER 111 + HD2 ARG 108 OK 13 99 - 13 - 1.8/3638=3, 3633/2.5=2, 3636/1.8=2, ~3637=2...(7) HA ARG 123 - HD2 ARG 108 poor 10 97 - 10 - 3.6/3656=1, 3636/1.8=1, 1232/3.5=1, 3633/2.5=1 HA ARG 123 - HD2 ARG 408 poor 10 97 - 10 - 3.6/3656=1, 3636/1.8=1, 3633/2.5=1, 1232/3.6=1 HA LEU 122 - HD2 ARG 108 lone 8 99 - 8 - HA LEU 122 - HD2 ARG 408 lone 8 99 - 7 - HA ALA 61 - HD2 ARG 408 lone 4 100 - 4 - HA ALA 61 - HD2 ARG 108 lone 4 100 - 4 - HB THR 56 - HD2 ARG 408 lone 1 68 - 1 - HB THR 56 - HD2 ARG 108 lone 1 68 - 1 - Peak 3636 from c13no.peaks (4.32, 3.15, 43.48 ppm; 4.24 A): 4 out of 14 assignments used, quality = 0.95: HA ARG 108 + HD3 ARG 408 OK 67 100 - 68 - 1273=14, 3635/1.8=11, 3.0/3641=10, 3.4/3630=10...(17) HA ARG 108 + HD3 ARG 108 OK 63 100 - 63 - 5.4=49, 3.0/3643=12, 3635/1.8=9, 5.4/1273=2...(6) HA GLN 107 + HD3 ARG 108 OK 36 97 - 37 - 7.5=18, 3635/1.8=5, 3633/2.5=5, 6.2/3643=5...(6) HA GLN 107 + HD3 ARG 408 OK 33 97 - 35 - 5.7/3630=5, 5.4/1273=5, 3635/1.8=5, 6.2/3641=4...(12) HB2 SER 111 - HD3 ARG 408 OK 19 99 - 19 - 1.8/3637=3, 3635/1.8=3, ~3638=2, 3633/2.5=2...(9) HB2 SER 111 - HD3 ARG 108 OK 15 99 - 15 - 1.8/3637=3, 3635/1.8=2, ~3638=2, 3633/2.5=2...(7) HA ARG 123 - HD3 ARG 108 OK 11 97 - 11 - 3635/1.8=2, 1232/3.5=1, 3633/2.5=1, 3.6/3653=1 HA ARG 123 - HD3 ARG 408 OK 11 97 - 11 - 3635/1.8=2, 3633/2.5=1, 1232/3.6=1, 3.6/3653=1 HA LEU 122 - HD3 ARG 108 lone 9 99 - 8 - 3635/1.8=1 HA LEU 122 - HD3 ARG 408 lone 8 99 - 8 - 3635/1.8=1 HA ALA 61 - HD3 ARG 408 lone 5 100 - 5 - HA ALA 61 - HD3 ARG 108 lone 5 100 - 5 - HB THR 56 - HD3 ARG 408 lone 1 68 - 1 - HB THR 56 - HD3 ARG 108 lone 1 68 - 1 - Peak 3637 from c13no.peaks (4.00, 3.15, 43.48 ppm; 3.98 A): 7 out of 24 assignments used, quality = 0.77: HD2 PRO 75 + HD3 ARG 408 OK 29 100 - 30 - 4.8/3652=7, 3638/1.8=6, 2682/2.5=5, ~2678=3...(8) HD2 PRO 75 + HD3 ARG 108 OK 29 100 - 29 - 4.8/3652=6, 3638/1.8=6, 2682/2.5=5, ~2678=3...(8) HA GLN 71 + HD3 ARG 408 OK 16 85 - 19 - 3.0/273=3, 3638/1.8=3, 6.4/3653=2, 6.0/2638=2...(8) HA GLN 71 + HD3 ARG 108 OK 16 85 - 19 - 3638/1.8=3, 3.0/273=3, 6.4/3653=2, 6.0/2638=2...(7) HB3 SER 111 + HD3 ARG 408 OK 16 100 - 16 - 3638/1.8=3, 3632/2.5=2, 1.8/3636=2, ~3635=2...(7) HB3 SER 111 + HD3 ARG 108 OK 14 100 - 14 - 3638/1.8=3, 3632/2.5=2, 1.8/3636=2, ~3635=1 HA ILE 100 + HD3 ARG 108 OK 11 95 - 11 - 3638/1.8=3, ~3657=1, 3.0/3654=1, 3.2/3640=1 HA ILE 100 - HD3 ARG 408 poor 10 95 - 10 - 3638/1.8=2, ~3657=1, 3.0/3654=1, 3632/2.5=1 HB3 SER 79 - HD3 ARG 108 lone 7 100 - 7 - 8.3/1733=2, 3638/1.8=1, 3632/2.5=1 HB3 SER 79 - HD3 ARG 408 lone 7 100 - 7 - 8.3/1733=2, 3638/1.8=1, 3632/2.5=1 QA GLY 121 - HD3 ARG 108 lone 7 81 - 8 - 3638/1.8=1, 2.5/3653=1 QA GLY 121 - HD3 ARG 408 lone 7 81 - 8 - 3638/1.8=1, 2.5/3653=1 HA ARG 46 - HD3 ARG 108 lone 6 89 - 7 - 3638/1.8=2, 6.7/3652=1 HA ARG 46 - HD3 ARG 408 lone 6 89 - 7 - 3638/1.8=2, 6.7/3652=1 HA GLN 105 - HD3 ARG 408 lone 4 73 - 6 - HA PRO 112 - HD3 ARG 408 lone 4 87 - 5 - HA GLN 105 - HD3 ARG 108 lone 4 73 - 5 - HA PHE 92 - HD3 ARG 108 lone 3 100 - 3 - HA PRO 112 - HD3 ARG 108 lone 3 87 - 4 - HA PHE 92 - HD3 ARG 408 lone 3 100 - 3 - HA GLN 91 - HD3 ARG 108 lone 2 63 - 3 - HA GLN 91 - HD3 ARG 408 lone 2 63 - 2 - QA GLY 127 - HD3 ARG 408 lone 0 57 - 1 - QA GLY 127 - HD3 ARG 108 lone 0 57 - 1 - Peak 3638 from c13no.peaks (4.00, 3.27, 43.48 ppm; 3.52 A): 6 out of 24 assignments used, quality = 0.61: HD2 PRO 75 + HD2 ARG 408 OK 22 100 - 22 - 4.8/3655=4, 3637/1.8=4, 2682/2.5=4, ~2678=2...(7) HD2 PRO 75 + HD2 ARG 108 OK 21 100 - 21 - 4.8/3655=4, 3637/1.8=4, 2682/2.5=4, ~2678=2...(7) HB3 SER 111 + HD2 ARG 408 OK 12 100 - 12 - 3637/1.8=2, 1.8/3635=2, 3632/2.5=2, ~3636=1 HB3 SER 111 + HD2 ARG 108 OK 11 100 - 11 - 3637/1.8=2, 3632/2.5=2, 1.8/3635=2 HA GLN 71 + HD2 ARG 108 OK 10 85 - 12 - 3637/1.8=2, 3.6/3657=2, 6.4/3656=2, ~273=1 HA GLN 71 + HD2 ARG 408 OK 10 85 - 12 - 3637/1.8=2, 3.6/3657=2, 6.4/3656=2, ~273=1 HA ILE 100 - HD2 ARG 108 lone 9 95 - 10 - 3.0/3657=2, 3637/1.8=2 HA ILE 100 - HD2 ARG 408 lone 8 95 - 9 - 3.0/3657=2, 3637/1.8=1 HA ARG 46 - HD2 ARG 108 lone 8 89 - 9 - 6.7/3655=1, 3.6/674=1 HA ARG 46 - HD2 ARG 408 lone 8 89 - 9 - 6.7/3655=1, 3.6/674=1 QA GLY 121 - HD2 ARG 108 lone 5 81 - 6 - QA GLY 121 - HD2 ARG 408 lone 5 81 - 6 - HB3 SER 79 - HD2 ARG 108 lone 5 100 - 5 - 8.3/1734=1 HB3 SER 79 - HD2 ARG 408 lone 5 100 - 5 - 8.3/1734=1 HA GLN 105 - HD2 ARG 408 lone 3 73 - 4 - HA PRO 112 - HD2 ARG 408 lone 3 87 - 3 - HA GLN 105 - HD2 ARG 108 lone 3 73 - 4 - HA PHE 92 - HD2 ARG 108 lone 3 100 - 3 - HA PRO 112 - HD2 ARG 108 lone 2 87 - 3 - HA PHE 92 - HD2 ARG 408 lone 2 100 - 2 - QA GLY 127 - HD2 ARG 108 lone 1 57 - 2 - 7.0/1459=1 QA GLY 127 - HD2 ARG 408 lone 1 57 - 2 - 7.0/1459=1 HA GLN 91 - HD2 ARG 108 lone 1 63 - 1 - HA GLN 91 - HD2 ARG 408 lone 1 63 - 1 - Peak 3639 from c13no.peaks (0.88, 3.27, 43.48 ppm; 3.21 A): 4 out of 20 assignments used, quality = 0.76: QG2 VAL 77 + HD2 ARG 108 OK 35 100 - 35 - 1733/1.8=11, 1734=8, 1729/2.5=5, 3645/3.5=3...(9) QG2 VAL 77 + HD2 ARG 408 OK 32 100 - 32 - 1733/1.8=10, 1734=8, 1729/2.5=5, 3645/3.6=2...(8) QG1 VAL 77 + HD2 ARG 108 OK 28 85 - 33 - 2.1/1734=7, ~1733=7, 3640/1.8=4, ~3640=3...(13) QG1 VAL 77 + HD2 ARG 408 OK 25 85 - 29 - 2.1/1734=7, ~1733=6, 3640/1.8=3, 3629/2.5=3...(10) QQG VAL 104 - HD2 ARG 408 lone 8 96 - 9 - 3640/1.8=1, 2.9/3656=1 QQG VAL 104 - HD2 ARG 108 lone 8 96 - 8 - 2.9/3656=1 QG2 ILE 100 - HD2 ARG 108 lone 8 90 - 8 - 3.2/3638=1, 4.0/3657=1, 3640/1.8=1 QD1 ILE 100 - HD2 ARG 108 lone 7 100 - 7 - ?HB3 LEU 73 - HD2 ARG 408 lone 7 100 - 7 - 3640/1.8=1, 3629/2.5=1, 3645/3.6=1 QD2 LEU 122 - HD2 ARG 108 lone 7 90 - 8 - QD1 LEU 122 - HD2 ARG 108 lone 7 92 - 8 - QG2 ILE 100 - HD2 ARG 408 lone 7 90 - 8 - 3.2/3638=1, 4.0/3657=1 QD1 ILE 100 - HD2 ARG 408 lone 7 100 - 7 - QD2 LEU 122 - HD2 ARG 408 lone 6 90 - 7 - QD1 LEU 122 - HD2 ARG 408 lone 6 92 - 7 - ?HB3 LEU 73 - HD2 ARG 108 lone 6 100 - 6 - 3640/1.8=1 QD2 LEU 86 - HD2 ARG 408 lone 5 99 - 5 - QD2 LEU 86 - HD2 ARG 108 lone 5 99 - 5 - QG1 VAL 88 - HD2 ARG 408 lone 2 76 - 2 - QG1 VAL 88 - HD2 ARG 108 lone 2 76 - 2 - Peak 3640 from c13no.peaks (0.88, 3.15, 43.48 ppm; 3.70 A): 7 out of 20 assignments used, quality = 0.91: QG2 VAL 77 + HD3 ARG 108 OK 46 100 - 46 - 1733=18, 1734/1.8=11, 1729/2.5=6, 3645/3.5=3...(12) QG2 VAL 77 + HD3 ARG 408 OK 43 100 - 43 - 1733=17, 1734/1.8=10, 1729/2.5=6, 3645/3.6=3...(9) QG1 VAL 77 + HD3 ARG 108 OK 38 85 - 45 - 2.1/1733=13, ~1734=7, 3639/1.8=6, ~3639=4...(14) QG1 VAL 77 + HD3 ARG 408 OK 33 85 - 40 - 2.1/1733=13, ~1734=7, 3639/1.8=5, ~3639=4...(10) QQG VAL 104 + HD3 ARG 408 OK 11 96 - 12 - 3639/1.8=2, 3597/6.4=1, 2.9/3653=1, 3629/2.5=1 QG2 ILE 100 + HD3 ARG 108 OK 10 90 - 11 - 3639/1.8=1, 3.2/3637=1, 4.0/3654=1 QQG VAL 104 + HD3 ARG 108 OK 10 96 - 11 - 3639/1.8=2, 3597/6.7=1, 3629/2.5=1, 2.9/3653=1 QD1 ILE 100 - HD3 ARG 108 lone 10 100 - 9 - 3639/1.8=1, 4.2/3637=1 QG2 ILE 100 - HD3 ARG 408 poor 10 90 - 10 - 3639/1.8=1, 3.2/3637=1 QD1 LEU 122 - HD3 ARG 108 lone 9 92 - 10 - 3639/1.8=1 ?HB3 LEU 73 - HD3 ARG 408 lone 9 100 - 9 - 3639/1.8=2, 3629/2.5=1, 3645/3.6=1, 3646/3.6=1 QD2 LEU 122 - HD3 ARG 108 lone 9 90 - 10 - 3639/1.8=1 QD1 ILE 100 - HD3 ARG 408 lone 9 100 - 9 - 3639/1.8=1 QD1 LEU 122 - HD3 ARG 408 lone 8 92 - 9 - 3639/1.8=1 QD2 LEU 122 - HD3 ARG 408 lone 8 90 - 9 - 3639/1.8=1 ?HB3 LEU 73 - HD3 ARG 108 lone 8 100 - 7 - 3639/1.8=1, 3645/3.5=1, 3629/2.5=1, 3646/3.5=1 QD2 LEU 86 - HD3 ARG 408 lone 6 99 - 6 - QD2 LEU 86 - HD3 ARG 108 lone 6 99 - 6 - QG1 VAL 88 - HD3 ARG 408 lone 3 76 - 4 - QG1 VAL 88 - HD3 ARG 108 lone 3 76 - 3 - Peak 3641 from c13no.peaks (3.15, 1.71, 28.93 ppm; 3.76 A): 2 out of 4 assignments used, quality = 1.00: HD3 ARG 108 + HB3 ARG 108 OK 100 100 - 100 - 3.5=100 HD3 ARG 108 + HB3 ARG 408 OK 58 100 - 58 - 1.8/3642=11, 2.5/1286=10, 3630/2.5=10, 1273/3.0=7...(17) HD3 ARG 70 - HB3 ARG 108 OK 18 89 - 21 - 3630/2.5=4, 1273/3.0=2, 2568/1.8=2, ~2571=2...(6) HD3 ARG 70 - HB3 ARG 408 OK 18 89 - 20 - 3630/2.5=4, 1273/3.0=2, 2568/1.8=2, ~2571=2...(7) Peak 3642 from c13no.peaks (3.27, 1.71, 28.93 ppm; 3.76 A): 2 out of 10 assignments used, quality = 1.00: HD2 ARG 108 + HB3 ARG 108 OK 100 100 - 100 - 3.5=100 HD2 ARG 108 + HB3 ARG 408 OK 57 100 - 57 - 1.8/3641=11, 3631/2.5=10, 2.5/1286=10, 3635/3.0=7...(17) HB2 PHE 47 - HB3 ARG 108 lone 9 99 - 9 - 4.6/3658=2, 3631/2.5=2 HB2 PHE 47 - HB3 ARG 408 lone 7 99 - 7 - 4.6/3658=2, 3631/2.5=1 HB2 PHE 50 - HB3 ARG 108 lone 3 99 - 3 - HB2 PHE 50 - HB3 ARG 408 lone 2 99 - 2 - QD ARG 46 - HB3 ARG 108 lone 2 95 - 2 - QD ARG 46 - HB3 ARG 408 lone 2 95 - 2 - QD ARG 103 - HB3 ARG 108 lone 2 76 - 2 - QD ARG 103 - HB3 ARG 408 lone 2 76 - 2 - Peak 3643 from c13no.peaks (3.15, 1.76, 28.93 ppm; 3.47 A): 3 out of 8 assignments used, quality = 1.00: HD3 ARG 108 + HB2 ARG 108 OK 100 100 - 100 - 3.5=100 HD3 ARG 70 + HG2 ARG 70 OK 64 64 - 100 - 3.0=100 HD3 ARG 108 + HB2 ARG 408 OK 51 100 - 51 - 3630/2.5=8, 1.8/3644=8, ~3642=6, 1273/3.0=6...(16) HD3 ARG 70 - HG2 ARG 370 OK 42 64 - 66 - 2566/1.8=8, 2568=7, ~2588=6, 1.8/2577=6...(28) HD3 ARG 70 - HB2 ARG 108 OK 17 89 - 19 - 3630/2.5=3, 2568=2, 1273/3.0=2, 1.8/2577=2...(7) HD3 ARG 70 - HB2 ARG 408 OK 17 89 - 19 - 3630/2.5=3, 2568=2, 1273/3.0=2, 1.8/2577=2...(7) HD3 ARG 108 - HG2 ARG 370 OK 14 79 - 18 - 1.8/3644=2, 2.5/1285=2, ~3630=1, 273/4.9=1...(6) HD3 ARG 108 - HG2 ARG 70 OK 14 79 - 17 - 1.8/3644=2, 2.5/1285=2, ~3630=1, 273/5.0=1 Peak 3644 from c13no.peaks (3.27, 1.76, 28.93 ppm; 3.63 A): 2 out of 20 assignments used, quality = 1.00: HD2 ARG 108 + HB2 ARG 108 OK 100 100 - 100 - 3.5=100 HD2 ARG 108 + HB2 ARG 408 OK 53 100 - 53 - 3631/2.5=10, ~3641=7, 3635/3.0=7, 1.8/3643=6...(16) HD2 ARG 108 - HG2 ARG 370 OK 14 79 - 18 - 2.5/1285=2, 1.8/3643=2, ~3630=2, 3656/5.0=1...(8) HD2 ARG 108 - HG2 ARG 70 OK 14 79 - 18 - 2.5/1285=2, 1.8/3643=2, ~3630=1, 3656/4.9=1...(7) HB2 PHE 47 - HB2 ARG 108 lone 7 100 - 7 - 3631/2.5=1, 4.6/3659=1 HB2 PHE 47 - HB2 ARG 408 lone 5 100 - 5 - 3631/2.5=1, 4.6/3659=1 HB2 PHE 50 - HB2 ARG 108 lone 3 93 - 3 - HB2 PHE 50 - HB2 ARG 408 lone 2 93 - 2 - QD ARG 103 - HG2 ARG 370 lone 2 41 - 5 - QD ARG 46 - HB2 ARG 108 lone 2 85 - 2 - QD ARG 103 - HG2 ARG 70 lone 2 41 - 5 - QD ARG 46 - HB2 ARG 408 lone 2 85 - 2 - QD ARG 103 - HB2 ARG 108 lone 1 60 - 2 - QD ARG 103 - HB2 ARG 408 lone 1 60 - 2 - QD ARG 46 - HG2 ARG 370 lone 1 61 - 2 - QD ARG 46 - HG2 ARG 70 lone 1 61 - 2 - HB2 PHE 47 - HG2 ARG 370 lone 1 79 - 1 - HB2 PHE 47 - HG2 ARG 70 lone 1 79 - 1 - HB2 PHE 50 - HG2 ARG 70 lone 0 69 - 1 - HB2 PHE 50 - HG2 ARG 370 lone 0 69 - 1 - Peak 3645 from c13no.peaks (0.88, 1.71, 28.93 ppm; 3.80 A): 4 out of 20 assignments used, quality = 0.87: QG2 VAL 77 + HB3 ARG 108 OK 46 100 - 46 - 1733/3.5=10, 1734/3.5=8, 1729/2.5=7, 1730/1.8=5...(14) QG2 VAL 77 + HB3 ARG 408 OK 44 100 - 44 - 1733/3.6=10, 1734/3.6=8, 1729/2.5=7, 1730/1.8=5...(14) QG1 VAL 77 + HB3 ARG 108 OK 38 85 - 46 - ~1733=6, ~1734=5, 3646/1.8=4, 3639/3.5=4...(19) QG1 VAL 77 + HB3 ARG 408 OK 30 85 - 36 - ~1729=4, 3629/2.5=4, 3639/3.6=3, 3646/1.8=3...(14) QQG VAL 104 - HB3 ARG 108 OK 13 96 - 13 - 3597/4.8=3, 3584/7.5=2, 3629/2.5=1, 3639/3.5=1 QQG VAL 104 - HB3 ARG 408 OK 12 96 - 12 - 3597/4.5=3, 3584/7.1=1, 3629/2.5=1, 3639/3.6=1 ?HB3 LEU 73 - HB3 ARG 408 OK 12 100 - 11 - 3646/1.8=1, 3629/2.5=1, 3639/3.6=1, 3640/3.6=1 QD2 LEU 122 - HB3 ARG 108 OK 11 90 - 12 - 3079/3.9=1, 934/3.0=1, 3629/2.5=1 QD1 LEU 122 - HB3 ARG 108 OK 11 92 - 12 - 933/3.0=1, 3629/2.5=1 QG2 ILE 100 - HB3 ARG 108 OK 11 90 - 12 - 3646/1.8=1, 3639/3.5=1, 3629/2.5=1 QD2 LEU 122 - HB3 ARG 408 OK 10 90 - 11 - 3079/4.0=1, 934/3.0=1, 3629/2.5=1 QD2 LEU 86 - HB3 ARG 408 OK 10 99 - 10 - 3079/4.0=1 QD2 LEU 86 - HB3 ARG 108 OK 10 99 - 10 - 3079/3.9=2 ?HB3 LEU 73 - HB3 ARG 108 OK 10 100 - 10 - 3646/1.8=1, 3629/2.5=1, 3639/3.5=1, 3640/3.5=1 QD1 LEU 122 - HB3 ARG 408 poor 10 92 - 10 - 933/3.0=1, 3629/2.5=1 QD1 ILE 100 - HB3 ARG 108 lone 9 100 - 9 - 3484/3.0=2, 3639/3.5=1 QG2 ILE 100 - HB3 ARG 408 lone 9 90 - 10 - QD1 ILE 100 - HB3 ARG 408 lone 8 100 - 8 - 3484/3.0=1 QG1 VAL 88 - HB3 ARG 108 lone 5 76 - 6 - QG1 VAL 88 - HB3 ARG 408 lone 5 76 - 6 - Peak 3646 from c13no.peaks (0.89, 1.76, 28.93 ppm; 3.66 A): 4 out of 48 assignments used, quality = 0.89: QG2 VAL 77 + HB2 ARG 108 OK 47 100 - 47 - 1733/3.5=10, 1734/3.5=7, 1729/2.5=6, 1730=5...(14) QG2 VAL 77 + HB2 ARG 408 OK 45 100 - 45 - 1733/3.6=9, 1734/3.6=7, 1729/2.5=6, 1730=5...(12) QG1 VAL 77 + HB2 ARG 108 OK 43 96 - 46 - ~1733=5, 2.1/1730=4, ~1734=4, 3645/1.8=4...(18) QG1 VAL 77 + HB2 ARG 408 OK 35 96 - 36 - 2.1/1730=4, ~1729=3, 3629/2.5=3, 3645/1.8=3...(14) ?HB3 LEU 73 - HB2 ARG 408 OK 13 100 - 12 - 3645/1.8=2, 3629/2.5=1, 3639/3.6=1, 3640/3.6=1 QG2 ILE 100 - HB2 ARG 108 OK 11 98 - 12 - 3645/1.8=1 ?HB3 LEU 73 - HB2 ARG 108 OK 11 100 - 11 - 3645/1.8=2, 3629/2.5=1, 3639/3.5=1 QD2 LEU 118 - HB2 ARG 108 OK 11 73 - 15 - 3939/4.8=3, 3933/6.1=2, 3934/6.9=1, 1251/3.9=1 QD2 LEU 86 - HB2 ARG 408 OK 11 100 - 11 - 3079/4.0=1, 3645/1.8=1 QD2 LEU 86 - HB2 ARG 108 OK 11 100 - 11 - 3079/3.9=1, 3645/1.8=1 QD2 LEU 118 - HB2 ARG 408 OK 11 73 - 14 - 3939/4.5=4, 3933/6.2=2, 3670/4.5=1, 1251/4.0=1 QQG VAL 104 - HB2 ARG 108 OK 10 85 - 12 - 3597/4.8=2, 3645/1.8=1, 3584/7.5=1, 3629/2.5=1 QQG VAL 104 - HB2 ARG 408 poor 9 85 - 11 - 3597/4.5=3, 3645/1.8=1, 3584/7.1=1, 3629/2.5=1 QG2 ILE 100 - HB2 ARG 408 lone 9 98 - 9 - QD2 LEU 122 - HB2 ARG 108 poor 9 76 - 12 - 3645/1.8=1, 3079/3.9=1 QD1 ILE 100 - HB2 ARG 108 lone 9 97 - 9 - 3484/3.0=1, 3645/1.8=1 QD1 LEU 122 - HB2 ARG 108 poor 9 78 - 11 - 3645/1.8=1 QD2 LEU 122 - HB2 ARG 408 poor 8 76 - 11 - 3645/1.8=1, 3079/4.0=1 QG2 VAL 77 - HG2 ARG 370 poor 8 78 - 10 - 1729/1.8=2, 1733/2.9=2, 1730=1 QD1 ILE 100 - HB2 ARG 408 lone 8 97 - 8 - 3484/3.0=1 QG2 VAL 77 - HG2 ARG 70 lone 8 78 - 10 - 1729/1.8=2, 1733/3.0=2, 1730=1 QD1 LEU 122 - HB2 ARG 408 lone 8 78 - 10 - 3645/1.8=1 QG1 VAL 77 - HG2 ARG 370 lone 5 72 - 7 - ~1729=1 QG1 VAL 88 - HB2 ARG 108 lone 5 90 - 5 - QG1 VAL 77 - HG2 ARG 70 lone 5 72 - 7 - ~1729=1 QG1 VAL 88 - HB2 ARG 408 lone 5 90 - 5 - QQG VAL 104 - HG2 ARG 370 lone 4 61 - 7 - QQG VAL 104 - HG2 ARG 70 lone 4 61 - 7 - QD2 LEU 86 - HG2 ARG 370 lone 4 79 - 5 - QD2 LEU 86 - HG2 ARG 70 lone 4 79 - 5 - QG2 ILE 100 - HG2 ARG 370 lone 3 75 - 4 - QG2 ILE 100 - HG2 ARG 70 lone 3 75 - 4 - HB3 LEU 96 - HG2 ARG 370 lone 3 41 - 6 - HB3 LEU 96 - HG2 ARG 70 lone 2 41 - 6 - QD2 LEU 118 - HG2 ARG 70 lone 2 51 - 4 - 3939/3.8=2 HB3 LEU 96 - HB2 ARG 108 lone 2 60 - 4 - QD2 LEU 118 - HG2 ARG 370 lone 2 51 - 4 - 3939/4.0=2 HB3 LEU 96 - HB2 ARG 408 lone 2 60 - 3 - QD1 ILE 100 - HG2 ARG 370 lone 2 73 - 3 - QD1 ILE 100 - HG2 ARG 70 lone 2 73 - 3 - QG1 VAL 88 - HG2 ARG 370 lone 2 66 - 3 - QG1 VAL 88 - HG2 ARG 70 lone 2 66 - 3 - QD1 LEU 122 - HG2 ARG 70 lone 1 55 - 2 - QD1 LEU 122 - HG2 ARG 370 lone 1 55 - 2 - QD2 LEU 122 - HG2 ARG 370 lone 1 53 - 1 - QD2 LEU 122 - HG2 ARG 70 lone 1 53 - 1 - ?HB3 LEU 73 - HG2 ARG 370 lone 1 78 - 1 - ?HB3 LEU 73 - HG2 ARG 70 lone 1 78 - 1 - Peak 3647 from c13no.peaks (4.32, 1.71, 28.93 ppm; 4.36 A): 3 out of 14 assignments used, quality = 1.00: HA ARG 108 + HB3 ARG 108 OK 100 100 - 100 - 3.0=100 HA ARG 108 + HB3 ARG 408 OK 66 100 - 67 - 3.4/1286=10, 1275=10, 1273/3.6=8, 3635/3.6=8...(23) HA GLN 107 + HB3 ARG 108 OK 52 97 - 54 - 6.2=34, 3633/2.5=5, 3648/1.8=5, 3635/3.5=4...(12) HA GLN 107 - HB3 ARG 408 OK 40 97 - 42 - 5.7/1286=5, 3633/2.5=4, 5.4/1275=4, 3635/3.6=4...(18) HB2 SER 111 - HB3 ARG 108 OK 22 99 - 22 - 3740/6.7=3, 3648/1.8=2, 3736/7.6=2, 3633/2.5=2...(12) HB2 SER 111 - HB3 ARG 408 OK 21 99 - 21 - 3740/6.9=3, 3736/7.2=2, 3633/2.5=2, 3648/1.8=2...(10) HA ARG 123 - HB3 ARG 108 OK 14 97 - 14 - 4047/3.9=2, 1232/1.8=2, 3.6/1339=1, 3635/3.5=1...(6) HA ARG 123 - HB3 ARG 408 OK 14 97 - 14 - 4047/4.0=2, 1232/1.8=2, 3.6/1339=1, 3633/2.5=1...(6) HA LEU 122 - HB3 ARG 108 lone 9 99 - 9 - 3635/3.5=1, 4.0/3645=1, 4.0/3645=1, 3633/2.5=1 HA LEU 122 - HB3 ARG 408 lone 9 99 - 9 - 3633/2.5=1, 3635/3.6=1 HA ALA 61 - HB3 ARG 108 lone 7 100 - 7 - HA ALA 61 - HB3 ARG 408 lone 7 100 - 7 - HB THR 56 - HB3 ARG 408 lone 1 68 - 1 - HB THR 56 - HB3 ARG 108 lone 1 68 - 1 - Peak 3648 from c13no.peaks (4.32, 1.76, 28.93 ppm; 4.26 A): 3 out of 28 assignments used, quality = 1.00: HA ARG 108 + HB2 ARG 108 OK 100 100 - 100 - 3.0=100 HA ARG 108 + HB2 ARG 408 OK 64 100 - 64 - 1275/1.8=8, 1273/3.6=8, 3635/3.6=8, 3633/2.5=7...(25) HA GLN 107 + HB2 ARG 108 OK 51 97 - 53 - 6.2=32, 3647/1.8=5, 3633/2.5=5, 3635/3.5=4...(14) HA GLN 107 - HB2 ARG 408 OK 37 97 - 39 - 3647/1.8=4, 3633/2.5=4, 3635/3.6=3, 3636/3.6=3...(19) HB2 SER 111 - HB2 ARG 108 OK 23 99 - 24 - 3740/6.7=3, 4.0/1262=2, 3647/1.8=2, 3633/2.5=2...(12) HB2 SER 111 - HB2 ARG 408 OK 23 99 - 23 - 3740/6.9=3, 4.0/1262=3, 3736/7.2=2, 3633/2.5=2...(11) HA ARG 108 - HG2 ARG 370 OK 21 79 - 26 - 1273/2.9=3, 1277/1.8=2, 3.4/1285=2, ~3630=2...(13) HA ARG 108 - HG2 ARG 70 OK 20 79 - 25 - 1273/3.0=3, 1277/1.8=2, 3.4/1285=2, ~3630=2...(13) HA ARG 123 - HB2 ARG 108 OK 13 97 - 13 - 4047/3.9=2, 1232=2, 3647/1.8=1, 3635/3.5=1...(6) HA ARG 123 - HB2 ARG 408 OK 13 97 - 13 - 4047/4.0=2, 1232=2, 3647/1.8=1, 3633/2.5=1...(6) HA LEU 122 - HB2 ARG 108 lone 8 99 - 8 - 3635/3.5=1 HA LEU 122 - HB2 ARG 408 lone 8 99 - 8 - 3633/2.5=1 HA ALA 61 - HB2 ARG 108 lone 8 100 - 7 - HA ALA 61 - HB2 ARG 408 lone 7 100 - 7 - HA GLN 107 - HG2 ARG 370 lone 6 73 - 9 - ~530=1 HA GLN 107 - HG2 ARG 70 lone 6 73 - 8 - ~530=1 HA ALA 61 - HG2 ARG 370 lone 2 79 - 3 - HA ALA 61 - HG2 ARG 70 lone 2 79 - 3 - HA ARG 123 - HG2 ARG 370 lone 2 74 - 2 - HA ARG 123 - HG2 ARG 70 lone 2 74 - 2 - HB THR 56 - HG2 ARG 370 lone 2 47 - 3 - ~2582=1 HB2 SER 111 - HG2 ARG 370 lone 2 77 - 2 - HB2 SER 111 - HG2 ARG 70 lone 2 77 - 2 - HB THR 56 - HG2 ARG 70 lone 2 47 - 3 - HA LEU 122 - HG2 ARG 370 lone 1 77 - 1 - HA LEU 122 - HG2 ARG 70 lone 1 77 - 1 - HB THR 56 - HB2 ARG 408 lone 1 68 - 1 - HB THR 56 - HB2 ARG 108 lone 1 68 - 1 - Peak 3649 from c13no.peaks (8.01, 1.53, 26.01 ppm; 5.15 A): 2 out of 10 assignments used, quality = 1.00: H ARG 108 + QG ARG 108 OK 99 99 - 100 - 4.3=100 H ARG 108 + QG ARG 408 OK 75 99 - 76 - 3.9/1286=12, 501/4.4=9, 3.0/3633=9, 6.2/3631=7...(23) H ARG 78 - QG ARG 408 OK 43 90 - 48 - 4.0/1729=7, 4.5/2776=5, 4.0/3629=4, 4.0/1286=4...(18) H ARG 78 - QG ARG 108 OK 43 90 - 47 - 4.0/1729=7, 4.5/2776=5, 4.0/3629=4, 4.0/1286=4...(18) H LEU 73 - QG ARG 408 OK 35 85 - 41 - 4.6/3650=12, 318/3.4=5, 319/4.4=5, 749/2.5=4...(14) H LEU 73 - QG ARG 108 OK 34 85 - 40 - 4.6/3650=12, 319/4.4=5, 318/3.4=5, 749/2.5=4...(13) H ARG 124 - QG ARG 408 OK 14 98 - 14 - 1339/2.5=2, 3.6/3633=1, 3656/2.5=1 H ARG 124 - QG ARG 108 OK 13 98 - 13 - 1339/2.5=2, 3.6/3633=1, 3656/2.5=1 H CYS 49 - QG ARG 408 OK 11 89 - 12 - 4.6/3650=5, 3.9/1285=1 H CYS 49 - QG ARG 108 OK 10 89 - 12 - 4.6/3650=4, 3.9/1285=1 Peak 3650 from c13no.peaks (8.35, 1.53, 26.01 ppm; 3.84 A): 4 out of 4 assignments used, quality = 0.87: H ARG 74 + QG ARG 408 OK 55 100 - 55 - 3652/2.5=10, 3655/2.5=9, 997=9, 3658/2.5=8...(14) H ARG 74 + QG ARG 108 OK 53 100 - 53 - 3652/2.5=9, 3655/2.5=9, 997=9, 3658/2.5=8...(12) H ARG 48 + QG ARG 408 OK 21 85 - 25 - 3655/2.5=5, 3658/2.5=4, 147/3.4=4, 3652/2.5=3...(7) H ARG 48 + QG ARG 108 OK 20 85 - 23 - 3655/2.5=5, 147/3.4=4, 3658/2.5=4, 3652/2.5=3...(7) Peak 3652 from c13no.peaks (8.34, 3.15, 43.48 ppm; 4.42 A): 4 out of 4 assignments used, quality = 0.85: H ARG 74 + HD3 ARG 408 OK 54 99 - 54 - 3650/2.5=14, 3655/1.8=13, 3658/3.6=9, 312/5.3=6...(15) H ARG 74 + HD3 ARG 108 OK 53 99 - 54 - 3650/2.5=14, 3655/1.8=13, 3658/3.5=9, 3659/3.5=5...(16) H ARG 48 + HD3 ARG 108 OK 16 63 - 26 - 3655/1.8=7, 3650/2.5=5, 3658/3.5=4, 147/5.4=2...(6) H ARG 48 + HD3 ARG 408 OK 16 63 - 26 - 3655/1.8=7, 3650/2.5=5, 3658/3.6=4, 147/5.3=2...(6) Peak 3653 from c13no.peaks (7.99, 3.15, 43.48 ppm; 4.95 A): 6 out of 12 assignments used, quality = 0.83: H LEU 73 + HD3 ARG 408 OK 42 99 - 42 - 4.6/3652=11, 3656/1.8=9, 4.2/2638=4, 318/5.3=4...(14) H LEU 73 + HD3 ARG 108 OK 41 99 - 42 - 4.6/3652=11, 3656/1.8=9, 4.2/2638=4, 318/5.4=4...(13) H ARG 70 + HD3 ARG 108 OK 21 76 - 27 - 3656/1.8=4, 4.6/273=3, 988=3, ~213=2...(11) H ARG 70 + HD3 ARG 408 OK 20 76 - 27 - 3656/1.8=4, 4.6/273=3, 988=3, ~213=2...(11) H VAL 104 + HD3 ARG 108 OK 12 85 - 15 - 3656/1.8=3, 738/6.7=2, 2.9/3640=2, ~3639=1 H VAL 104 + HD3 ARG 408 OK 12 85 - 14 - 3656/1.8=3, 738/6.4=2, 2.9/3640=2, ~3639=1 H GLY 121 - HD3 ARG 408 poor 10 85 - 11 - 3656/1.8=2, 1320/2.5=2, 2.5/3637=1, ~3638=1 H ARG 124 - HD3 ARG 108 poor 10 89 - 11 - 3656/1.8=3, 1339/3.5=2, 3.6/3636=1 H GLY 121 - HD3 ARG 108 poor 9 85 - 11 - 3656/1.8=2, 1320/2.5=2, 2.5/3637=1, ~3638=1 H ARG 124 - HD3 ARG 408 poor 9 89 - 11 - 3656/1.8=3, 1339/3.6=2, 3.6/3636=1 H GLU 41 - HD3 ARG 408 lone 4 78 - 5 - H GLU 41 - HD3 ARG 108 lone 4 78 - 5 - Peak 3654 from c13no.peaks (7.38, 3.15, 43.48 ppm; 5.17 A): 8 out of 12 assignments used, quality = 0.76: QE PHE 47 + HD3 ARG 108 OK 20 93 - 21 - 3657/1.8=7, 92/5.4=3, 314/3.5=2, ~297=2...(7) HZ2 TRP 72 + HD3 ARG 408 OK 18 87 - 21 - 4.3/213=5, 5.0/123=3, 6.5/2638=3, 3657/1.8=3...(6) HH2 TRP 72 + HD3 ARG 408 OK 18 92 - 20 - 2.4/213=7, 4.3/123=4, ~3657=3, 7.3/2638=2 QE PHE 47 + HD3 ARG 408 OK 18 93 - 19 - 3657/1.8=6, 92/5.3=3, 314/3.6=2, ~297=2 HZ2 TRP 72 + HD3 ARG 108 OK 18 87 - 21 - 4.3/213=5, 3657/1.8=3, 5.0/123=3, 6.5/2638=3...(6) HH2 TRP 72 + HD3 ARG 108 OK 18 92 - 19 - 2.4/213=6, 4.3/123=3, ~3657=3, 7.3/2638=2 H ILE 100 + HD3 ARG 108 OK 11 81 - 13 - 3657/1.8=3, 3.0/3637=2, ~3638=2, 4.0/3640=1...(6) H ILE 100 + HD3 ARG 408 OK 10 81 - 13 - 3657/1.8=3, 3.0/3637=2, ~3638=2, 4.0/3640=1 H ARG 103 - HD3 ARG 408 lone 5 68 - 8 - 3657/1.8=2, 4.7/3653=2, 5.6/3640=1 H ARG 103 - HD3 ARG 108 lone 5 68 - 8 - 3657/1.8=2, 4.7/3653=2 H GLU 67 - HD3 ARG 408 lone 4 100 - 3 - H GLU 67 - HD3 ARG 108 lone 3 100 - 3 - Peak 3655 from c13no.peaks (8.35, 3.27, 43.48 ppm; 4.22 A): 4 out of 4 assignments used, quality = 0.87: H ARG 74 + HD2 ARG 408 OK 51 100 - 51 - 3650/2.5=14, 3652/1.8=13, 3658/3.6=8, 3659/3.6=5...(13) H ARG 74 + HD2 ARG 108 OK 50 100 - 50 - 3650/2.5=13, 3652/1.8=13, 3658/3.5=8, 3659/3.5=5...(13) H ARG 48 + HD2 ARG 108 OK 27 85 - 32 - 3650/2.5=5, 742=4, 3652/1.8=4, 3658/3.5=4...(11) H ARG 48 + HD2 ARG 408 OK 27 85 - 31 - 3650/2.5=5, 742=4, 3652/1.8=4, 3658/3.6=4...(10) Peak 3656 from c13no.peaks (7.99, 3.27, 43.48 ppm; 4.65 A): 8 out of 12 assignments used, quality = 0.80: H LEU 73 + HD2 ARG 408 OK 33 99 - 34 - 4.6/3655=9, 3653/1.8=8, 749=5, 318/5.3=3...(10) H LEU 73 + HD2 ARG 108 OK 33 99 - 33 - 4.6/3655=8, 3653/1.8=8, 749=5, 318/5.4=3...(10) H ARG 70 + HD2 ARG 108 OK 16 76 - 21 - 3653/1.8=4, ~213=2, 4.9/3644=2, ~1188=2...(11) H ARG 70 + HD2 ARG 408 OK 16 76 - 21 - 3653/1.8=4, ~213=2, 4.9/3644=2, ~1188=2...(11) H VAL 104 + HD2 ARG 108 OK 12 85 - 14 - 3653/1.8=2, 2.9/3639=2, 738/6.7=2, 4.7/3657=1 H VAL 104 + HD2 ARG 408 OK 12 85 - 14 - 3653/1.8=2, 2.9/3639=2, 738/6.4=2, 4.7/3657=1 H ARG 124 + HD2 ARG 108 OK 11 89 - 12 - 6.2/1459=3, 3653/1.8=2, 3.6/3635=2, 1339/3.5=1 H ARG 124 + HD2 ARG 408 OK 11 89 - 12 - 6.2/1459=3, 3653/1.8=2, 3.6/3635=2, 1339/3.6=1 H GLY 121 - HD2 ARG 408 lone 8 85 - 10 - 3653/1.8=2, 1320/2.5=2, 2.5/3638=2 H GLY 121 - HD2 ARG 108 lone 8 85 - 10 - 3653/1.8=2, 1320/2.5=2, 2.5/3638=2 H GLU 41 - HD2 ARG 408 lone 4 78 - 5 - H GLU 41 - HD2 ARG 108 lone 3 78 - 4 - Peak 3657 from c13no.peaks (7.37, 3.27, 43.48 ppm; 4.34 A): 4 out of 12 assignments used, quality = 0.50: QE PHE 47 + HD2 ARG 108 OK 22 100 - 22 - 309=5, 3654/1.8=3, 2.2/297=2, 6.7/3655=2...(8) QE PHE 47 + HD2 ARG 408 OK 20 100 - 20 - 309=4, 3654/1.8=3, 2.2/297=2, 92/5.3=2...(7) H TRP 72 + HD2 ARG 408 OK 11 83 - 13 - 4.5/3656=4, 7.5/3655=3, 3.6/3638=2 H TRP 72 + HD2 ARG 108 OK 11 83 - 13 - 4.5/3656=4, 7.5/3655=3, 3.6/3638=2 H ILE 100 - HD2 ARG 108 lone 10 100 - 10 - 3.0/3638=2, 3654/1.8=2, ~3637=1, 4.0/3639=1 HZ2 TRP 72 - HD2 ARG 108 lone 9 100 - 9 - 3654/1.8=3, ~3654=2, 8.8/3656=1 HZ2 TRP 72 - HD2 ARG 408 lone 9 100 - 9 - 3654/1.8=3, ~3654=2, 8.8/3656=1 H ILE 100 - HD2 ARG 408 lone 9 100 - 9 - 3.0/3638=2, 3654/1.8=1, ~3637=1, 4.0/3639=1 H ARG 103 - HD2 ARG 408 lone 6 98 - 7 - 4.7/3656=1 H ARG 103 - HD2 ARG 108 lone 6 98 - 6 - 4.7/3656=1 H GLU 67 - HD2 ARG 408 lone 2 78 - 2 - H GLU 67 - HD2 ARG 108 lone 2 78 - 2 - Peak 3658 from c13no.peaks (8.35, 1.71, 28.93 ppm; 4.68 A): 4 out of 4 assignments used, quality = 0.88: H ARG 74 + HB3 ARG 408 OK 55 100 - 56 - 3650/2.5=16, 3652/3.6=11, 312/3.0=11, 3655/3.6=11...(14) H ARG 74 + HB3 ARG 108 OK 53 100 - 54 - 3650/2.5=15, 3652/3.5=12, 3655/3.5=11, 312/3.0=11...(11) H ARG 48 + HB3 ARG 408 OK 25 85 - 29 - 3650/2.5=6, 147/3.0=6, 3655/3.6=6, 3652/3.6=3...(8) H ARG 48 + HB3 ARG 108 OK 24 85 - 28 - 147/3.0=6, 3655/3.5=6, 3650/2.5=6, 3652/3.5=4...(8) Peak 3659 from c13no.peaks (8.35, 1.76, 28.93 ppm; 4.60 A): 4 out of 8 assignments used, quality = 0.94: H ARG 74 + HB2 ARG 408 OK 56 100 - 56 - 3650/2.5=16, 3652/3.6=11, 312/3.0=11, 3655/3.6=10...(12) H ARG 74 + HB2 ARG 108 OK 55 100 - 55 - 3650/2.5=15, 3652/3.5=11, 312/3.0=11, 3655/3.5=10...(11) H ARG 74 + HG2 ARG 70 OK 47 79 - 59 - 2604/1.8=16, 2610/3.8=15, 2605/3.0=12, 2606/3.0=12...(13) H ARG 74 + HG2 ARG 370 OK 47 79 - 59 - 2604/1.8=16, 2610/4.0=15, 2605/2.9=13, 2606/2.9=12...(13) H ARG 48 - HB2 ARG 408 OK 24 85 - 28 - 3650/2.5=6, 147/3.0=6, 3655/3.6=5, 3652/3.6=3...(7) H ARG 48 - HB2 ARG 108 OK 23 85 - 27 - 147/3.0=6, 3655/3.5=6, 3650/2.5=6, 3652/3.5=3...(7) H ARG 48 - HG2 ARG 370 lone 5 61 - 7 - 2606/2.9=2, 2605/2.9=1, 2604/1.8=1 H ARG 48 - HG2 ARG 70 lone 4 61 - 7 - 2606/3.0=1, 2605/3.0=1, 2604/1.8=1 Peak 3660 from c13no.peaks (8.36, 4.32, 55.46 ppm; 3.77 A): 6 out of 12 assignments used, quality = 0.89: H ARG 74 + HA ARG 408 OK 49 97 - 51 - 312=10, 3650/3.4=9, 3658/3.0=7, 3659/3.0=4...(12) H ARG 74 + HA ARG 108 OK 48 97 - 49 - 312=10, 3650/3.4=9, 3658/3.0=7, 3659/3.0=4...(12) H ARG 48 + HA ARG 408 OK 25 97 - 25 - 147=5, 3650/3.4=3, 3658/3.0=3, 3655/5.3=2...(9) H ARG 48 + HA ARG 108 OK 24 97 - 25 - 147=5, 3650/3.4=3, 3658/3.0=3, 3655/5.4=2...(9) H ARG 74 + HA GLN 107 OK 16 56 - 28 - 3650/5.7=4, 312/5.4=4, 3658/6.2=3, 290/3.6=3...(12) H ARG 74 + HA GLN 407 OK 15 56 - 27 - 3650/5.8=4, 312/5.4=4, 3658/6.5=3, 290/3.6=3...(12) H ARG 48 - HA GLN 107 poor 8 56 - 14 - 147=3, 147/5.4=3, 135/3.6=2, 3650/5.7=2...(6) H ARG 48 - HA GLN 407 poor 8 56 - 14 - 147=3, 147/5.4=3, 135/3.6=2, 3650/5.8=2 H ARG 74 - HA ALA 361 lone 4 70 - 6 - 312=1 H ARG 74 - HA ALA 61 lone 4 70 - 6 - 312=1 H ARG 48 - HA ALA 361 lone 2 70 - 3 - H ARG 48 - HA ALA 61 lone 2 70 - 3 - Peak 3661 from c13no.peaks (8.02, 4.32, 55.46 ppm; 4.10 A): 3 out of 36 assignments used, quality = 1.00: H ARG 108 + HA ARG 108 OK 100 100 - 100 - 3.0=100 H ARG 108 + HA GLN 107 OK 61 61 - 100 - 3.6=100 H ARG 108 + HA ARG 408 OK 57 100 - 58 - 501/3.8=7, 3.9/1275=5, 4.3/3633=5, 491/6.2=5...(25) H ARG 108 - HA GLN 407 OK 31 61 - 51 - 491/2.9=12, 1245/3.3=5, 4.4/1424=5, 498=4...(23) H ARG 78 - HA ARG 408 OK 20 99 - 20 - 1026/3.4=3, 4.0/3634=2, 4.0/1275=2, 1025/3.0=2...(11) H ARG 78 - HA ARG 108 OK 20 99 - 20 - 1026/3.4=3, 4.0/3634=2, 4.0/1275=2, 1025/3.0=2...(11) H LEU 73 - HA ARG 408 OK 15 65 - 24 - 4.6/3660=5, 318=4, 319/3.8=3, 3649/3.4=2...(9) H LEU 73 - HA ARG 108 OK 15 65 - 23 - 4.6/3660=5, 318=4, 319/3.8=3, 3649/3.4=2...(10) H ARG 124 - HA ARG 408 poor 9 89 - 11 - 1339/3.0=1, 4.6/3662=1 H ARG 124 - HA ARG 108 poor 9 89 - 10 - 1339/3.0=1, 4.6/3662=1 H CYS 49 - HA ARG 408 lone 9 98 - 9 - 4.6/147=4 H CYS 49 - HA ARG 108 lone 9 98 - 9 - 4.6/147=4 H ARG 78 - HA ALA 361 poor 8 71 - 11 - 295/3.0=3, ~872=2, ~1605=2 H ARG 78 - HA ALA 61 poor 8 71 - 11 - 295/3.0=3, ~872=2, ~1605=2 H ARG 108 - HA ALA 361 lone 6 75 - 8 - H ARG 108 - HA ALA 61 lone 6 75 - 8 - H ARG 78 - HA GLN 407 lone 5 58 - 8 - 1026/5.8=1, 491/2.9=1 H ARG 78 - HA GLN 107 lone 5 58 - 8 - 1026/5.7=1, 491/2.9=1 H LEU 73 - HA GLN 107 poor 4 33 - 13 - ~530=2, 4.6/3660=2, 318/5.4=2, 318=2...(6) H LEU 73 - HA GLN 407 poor 4 33 - 13 - ~530=2, 318/5.4=2, 4.6/3660=2, 318=2...(6) H ARG 124 - HA GLN 107 lone 3 48 - 6 - H CYS 49 - HA ALA 361 lone 3 71 - 4 - 8.7/3663=2 H CYS 49 - HA ALA 61 lone 3 71 - 4 - 8.7/3663=2 H CYS 49 - HA GLN 407 lone 3 57 - 5 - 4.6/147=2 H CYS 49 - HA GLN 107 lone 3 57 - 5 - 4.6/147=2 H ARG 124 - HA GLN 407 lone 3 48 - 6 - H ARG 124 - HA ALA 361 lone 3 60 - 5 - H ARG 124 - HA ALA 61 lone 3 60 - 4 - H LEU 84 - HA ARG 408 lone 3 60 - 4 - 3706/3.8=1 H LEU 84 - HA ARG 108 lone 3 60 - 4 - 3706/3.8=1 H LEU 73 - HA ALA 361 lone 1 42 - 3 - H LEU 73 - HA ALA 61 lone 1 42 - 3 - H LEU 84 - HA ALA 361 lone 1 38 - 3 - H LEU 84 - HA ALA 61 lone 1 38 - 3 - H LEU 84 - HA GLN 407 lone 1 30 - 4 - H LEU 84 - HA GLN 107 lone 1 30 - 4 - Peak 3662 from c13no.peaks (7.79, 4.32, 55.46 ppm; 3.74 A): 6 out of 24 assignments used, quality = 0.91: H ALA 61 + HA ALA 61 OK 74 74 - 100 - 3.0=100 H ALA 61 + HA ALA 361 OK 38 74 - 51 - 892/2.1=10, 873=9, 177/3.6=9, 2.9/141=6...(18) H VAL 77 + HA ARG 408 OK 15 96 - 15 - 1019/3.4=3, 293/2.9=2, 4.0/3634=2, 1018/3.0=2 H VAL 77 + HA ARG 108 OK 14 96 - 15 - 1019/3.4=3, 293/3.0=2, 4.0/3634=2, 1018/3.0=2 H ARG 123 + HA ARG 408 OK 11 97 - 12 - 609/2.9=1, 611=1 H ARG 123 + HA ARG 108 OK 11 97 - 11 - 609/3.0=1, 611=1 H ARG 123 - HA ALA 361 poor 8 69 - 12 - 1669/2.1=2, 611=1 H ARG 123 - HA ALA 61 poor 8 69 - 11 - 1669/2.1=1, 611=1 H GLY 94 - HA ALA 361 lone 5 59 - 9 - 177/3.6=3 H ALA 61 - HA ARG 408 lone 5 100 - 5 - H GLY 94 - HA ALA 61 lone 5 59 - 9 - 177/3.6=3 H ALA 61 - HA ARG 108 lone 5 100 - 5 - H VAL 77 - HA ALA 361 lone 5 67 - 7 - H VAL 77 - HA ALA 61 lone 4 67 - 7 - H VAL 77 - HA GLN 107 lone 4 54 - 7 - 293/3.6=2, 1019/5.7=1 H VAL 77 - HA GLN 407 lone 4 54 - 7 - 293/3.6=2, 1019/5.8=1 H ARG 123 - HA GLN 107 lone 4 55 - 6 - 609/3.6=1 H ARG 123 - HA GLN 407 lone 4 55 - 6 - 609/3.6=1 H ALA 61 - HA GLN 407 lone 3 60 - 4 - H ALA 61 - HA GLN 107 lone 3 60 - 4 - H GLY 94 - HA ARG 108 lone 1 87 - 1 - H GLY 94 - HA ARG 408 lone 1 87 - 1 - H GLY 94 - HA GLN 407 lone 0 47 - 1 - H GLY 94 - HA GLN 107 lone 0 47 - 1 - Peak 3663 from c13no.peaks (7.29, 4.32, 55.46 ppm; 4.18 A): 2 out of 6 assignments used, quality = 0.53: QE PHE 50 + HA ALA 61 OK 32 74 - 43 - 71=16, 266/2.1=12, ~277=6, ~1666=5...(8) QE PHE 50 + HA ALA 361 OK 31 74 - 43 - 71=16, 266/2.1=12, ~277=6, ~1666=5...(8) QE PHE 50 - HA ARG 108 lone 8 100 - 7 - 71=3, 71/5.4=1 QE PHE 50 - HA ARG 408 lone 7 100 - 7 - 71=3, 71/5.4=1 QE PHE 50 - HA GLN 107 lone 5 60 - 8 - 71=3, 264/2.5=1, 71/5.4=1 QE PHE 50 - HA GLN 407 lone 5 60 - 8 - 71=3, 264/2.5=1, 71/5.4=1 Peak 3664 from c13no.peaks (8.12, 4.32, 55.46 ppm; 3.99 A): 6 out of 24 assignments used, quality = 0.94: H LEU 62 + HA ALA 61 OK 74 74 - 100 - 3.6=100 H LEU 62 + HA ALA 361 OK 40 74 - 55 - 177/3.0=12, 882/2.1=10, 3.6/141=6, 889/6.4=5...(18) H GLN 64 + HA ALA 61 OK 27 74 - 37 - 1670/2.1=5, 173/3.0=4, 911/7.5=4, 4.6/3665=4...(16) H GLN 64 + HA ALA 361 OK 26 74 - 36 - 1670/2.1=4, 173/3.0=4, 4.6/3665=4, 4.0/2330=3...(16) H LEU 93 + HA ALA 361 OK 13 70 - 19 - 438/3.0=4, 1670/2.1=3, 1173/6.4=2, 2304/6.4=1 H LEU 93 + HA ALA 61 OK 13 70 - 18 - 438/3.0=3, 1670/2.1=3, 1173/6.3=2, 2304/6.3=1 H LEU 45 - HA ALA 361 poor 8 66 - 13 - 1670/2.1=2, 173/3.0=1, 681/5.4=1, 685/6.1=1 H LEU 45 - HA ALA 61 poor 8 66 - 13 - 1670/2.1=2, 173/3.0=1, 681/5.3=1 H GLN 64 - HA ARG 408 lone 5 100 - 5 - 4.6/3665=1 H GLN 64 - HA ARG 108 lone 5 100 - 4 - H LEU 62 - HA ARG 408 lone 4 100 - 4 - H LEU 62 - HA ARG 108 lone 4 100 - 4 - H LEU 45 - HA ARG 108 lone 3 95 - 3 - H LEU 45 - HA ARG 408 lone 3 95 - 3 - H LEU 62 - HA GLN 407 lone 2 60 - 3 - H LEU 62 - HA GLN 107 lone 2 60 - 3 - H LEU 93 - HA ARG 108 lone 2 97 - 2 - H LEU 93 - HA ARG 408 lone 2 97 - 2 - H GLN 64 - HA GLN 407 lone 2 60 - 3 - H GLN 64 - HA GLN 107 lone 2 60 - 3 - H LEU 93 - HA GLN 107 lone 1 56 - 1 - H LEU 93 - HA GLN 407 lone 1 56 - 1 - H LEU 45 - HA GLN 107 lone 1 53 - 1 - H LEU 45 - HA GLN 407 lone 1 53 - 1 - Peak 3665 from c13no.peaks (8.61, 4.32, 55.46 ppm; 4.72 A): 0 out of 18 assignments used, low quality = 0.41: H LEU 65 - HA ALA 361 OK 23 63 - 37 - 207=7, 201/3.6=5, 934/7.5=4, 938/6.4=3...(13) H LEU 65 - HA ALA 61 OK 23 63 - 36 - 207=7, 201/3.6=4, 934/7.5=4, 202/6.7=3...(13) H LEU 65 - HA ARG 408 lone 6 92 - 7 - 207=1 HE ARG 44 - HA ARG 108 lone 6 85 - 7 - 650/4.8=3 HE ARG 44 - HA ARG 408 lone 6 85 - 7 - 650/4.8=3 H LEU 65 - HA ARG 108 lone 6 92 - 6 - 207=1 H CYS 69 - HA ALA 361 poor 5 46 - 11 - 1671/2.1=2, 175/3.6=1, 174/3.0=1, 7.8/2259=1 H CYS 69 - HA ALA 61 lone 4 46 - 10 - 1671/2.1=2, 175/3.6=1, 174/3.0=1, 7.8/2259=1 HE ARG 44 - HA ALA 361 lone 4 57 - 7 - 654/7.5=2 HE ARG 44 - HA ALA 61 lone 4 57 - 7 - 654/7.5=2 H CYS 69 - HA ARG 108 lone 3 71 - 5 - H CYS 69 - HA ARG 408 lone 3 71 - 5 - H LEU 65 - HA GLN 407 lone 2 51 - 4 - H LEU 65 - HA GLN 107 lone 2 51 - 4 - H CYS 69 - HA GLN 407 lone 2 36 - 4 - 509/2.9=1 H CYS 69 - HA GLN 107 lone 2 36 - 4 - 509/2.9=1 HE ARG 44 - HA GLN 107 lone 1 45 - 3 - 650/8.1=1 HE ARG 44 - HA GLN 407 lone 1 45 - 3 - 650/8.2=1 Peak 3666 from c13no.peaks (4.46, 3.60, 50.60 ppm; 4.90 A): 2 out of 10 assignments used, quality = 1.00: HA PRO 109 + HD3 PRO 109 OK 100 100 - 100 - 3.6=100 HA PRO 109 + HD3 PRO 409 OK 77 100 - 77 - 474/1.8=15, 3.6/3677=14, 1016=13, 3.8/3684=12...(19) HA GLU 41 - HD3 PRO 409 OK 26 100 - 26 - 3682/2.3=4, 3667/1.8=4, 3687/3.0=3, 475/3.0=2...(12) HA GLU 41 - HD3 PRO 109 OK 25 100 - 25 - 3682/2.3=4, 3667/1.8=4, 3687/3.0=3, 475/3.0=2...(12) HA SER 79 - HD3 PRO 409 OK 13 85 - 15 - 3687/3.0=2, 3682/2.3=2, 3667/1.8=2, 5.8/3709=1 HA SER 79 - HD3 PRO 109 OK 13 85 - 15 - 3687/3.0=2, 3667/1.8=2, 3682/2.3=2, 5.8/3709=1 HB2 SER 79 - HD3 PRO 409 OK 11 85 - 13 - 3687/3.0=1, 3682/2.3=1, 3667/1.8=1 HB2 SER 79 - HD3 PRO 109 OK 10 85 - 12 - 3687/3.0=1, 3682/2.3=1, 3667/1.8=1 HA PRO 126 - HD3 PRO 109 lone 2 65 - 3 - HA PRO 126 - HD3 PRO 409 lone 2 65 - 3 - Peak 3667 from c13no.peaks (4.47, 3.66, 50.60 ppm; 4.90 A): 2 out of 12 assignments used, quality = 1.00: HA PRO 109 + HD2 PRO 109 OK 99 99 - 100 - 3.6=100 HA PRO 109 + HD2 PRO 409 OK 78 99 - 79 - 474=18, 2.3/478=15, 3.6/3677=14, 3.8/3683=13...(20) HA GLU 41 - HD2 PRO 409 OK 26 100 - 26 - 3682/2.3=4, 3666/1.8=4, 3687/3.0=3, 475/3.0=2...(12) HA GLU 41 - HD2 PRO 109 OK 26 100 - 26 - 3666/1.8=4, 3682/2.3=4, 3687/3.0=3, 475/3.0=2...(12) HA SER 79 - HD2 PRO 409 OK 12 71 - 17 - 3666/1.8=2, 3687/3.0=2, 3682/2.3=2, 5.8/3706=1...(6) HA SER 79 - HD2 PRO 109 OK 12 71 - 17 - 3666/1.8=2, 3687/3.0=2, 3682/2.3=2, 5.8/3706=1...(6) HB2 SER 79 - HD2 PRO 409 poor 10 71 - 14 - 3666/1.8=2, 3682/2.3=1, 3687/3.0=1, ~3666=1 HB2 SER 79 - HD2 PRO 109 poor 10 71 - 14 - 3666/1.8=1, 3682/2.3=1, 3687/3.0=1, ~3666=1 HA LEU 87 - HD2 PRO 109 poor 8 71 - 11 - 6.0/3062=3, 6.0/382=3, 5.4/3669=1 HA LEU 87 - HD2 PRO 409 poor 8 71 - 11 - 6.0/3062=3, 6.0/382=2 HA ALA 95 - HD2 PRO 409 lone 2 65 - 3 - HA ALA 95 - HD2 PRO 109 lone 2 65 - 2 - Peak 3668 from c13no.peaks (1.76, 3.60, 50.60 ppm; 3.79 A): 3 out of 30 assignments used, quality = 0.99: HG3 PRO 109 + HD3 PRO 109 OK 93 93 - 100 - 2.3=100 HG3 PRO 109 + HD3 PRO 409 OK 67 93 - 72 - 3684=14, 2.3/3678=14, 3683/1.8=12, ~3678=9...(22) HB2 ARG 108 + HD3 PRO 109 OK 60 100 - 60 - 4.8=49, 3669/1.8=4, 3643/6.7=3, 6.1/3616=3...(7) HB2 ARG 108 - HD3 PRO 409 OK 37 100 - 37 - 4.8/3678=7, 3.9/3709=4, 1285/4.4=3, 6.1/1016=3...(15) HG2 ARG 70 - HD3 PRO 409 OK 26 87 - 30 - 1193=4, 2.5/215=4, 1.8/2589=3, 3.0/2578=2...(13) HG2 ARG 70 - HD3 PRO 109 OK 25 87 - 29 - 1193=4, 2.5/215=3, 1.8/2589=3, 3.0/2578=2...(11) HB2 LEU 86 - HD3 PRO 109 OK 17 100 - 17 - ~3062=2, ~382=2, 3669/1.8=1, ~3692=1 HB2 LEU 86 - HD3 PRO 409 OK 16 100 - 16 - ~3062=2, ~382=2, 3669/1.8=1 QE MET 83 - HD3 PRO 409 OK 15 97 - 16 - 1640/1.8=4, 1645/4.4=2, ~692=2, ~691=2 QE MET 83 - HD3 PRO 109 OK 15 97 - 15 - 1640/1.8=4, 1645/4.4=2, ~692=1, ~691=1 HG2 ARG 78 - HD3 PRO 409 OK 11 99 - 12 - ~2812=2, 2815/4.4=2, 2816/4.5=2, 2829/4.8=1 QD LYS 80 - HD3 PRO 409 OK 11 81 - 14 - 2879/2.3=3, ~2873=2, ~2874=2 HG2 ARG 78 - HD3 PRO 109 OK 11 99 - 11 - ~2812=2, 2815/4.4=2, 2816/4.8=1, 2829/4.8=1 QD LYS 80 - HD3 PRO 109 OK 11 81 - 13 - 2879/2.3=3, ~2873=2, ~2874=2 HB2 LEU 62 - HD3 PRO 409 poor 10 97 - 10 - 3.0/3671=2, ~3674=1 HB2 LEU 62 - HD3 PRO 109 lone 10 97 - 10 - 3.0/3671=2, ~3674=1 QB LEU 84 - HD3 PRO 409 lone 9 99 - 9 - 2.3/2996=2, 3669/1.8=1 QB LEU 84 - HD3 PRO 109 lone 9 99 - 9 - 2.3/2996=2, 3669/1.8=1 HG3 ARG 103 - HD3 PRO 409 lone 7 85 - 8 - 5.7/3597=2, 5.6/738=1 HG3 ARG 103 - HD3 PRO 109 lone 6 85 - 8 - 5.7/3597=2, 5.6/738=1 HB2 LEU 45 - HD3 PRO 409 lone 4 99 - 4 - HB2 LEU 45 - HD3 PRO 109 lone 4 99 - 4 - QB ARG 48 - HD3 PRO 409 lone 3 83 - 4 - QB ARG 48 - HD3 PRO 109 lone 3 83 - 3 - HG3 ARG 123 - HD3 PRO 409 lone 3 97 - 3 - HG3 ARG 123 - HD3 PRO 109 lone 2 97 - 3 - HB3 GLU 53 - HD3 PRO 409 lone 1 63 - 1 - HB3 GLU 53 - HD3 PRO 109 lone 1 63 - 1 - ?HB3 LEU 73 - HD3 PRO 109 lone 0 27 - 0 - ?HB3 LEU 73 - HD3 PRO 409 lone 0 27 - 0 - Peak 3669 from c13no.peaks (1.77, 3.66, 50.60 ppm; 3.74 A): 3 out of 36 assignments used, quality = 0.97: HG3 PRO 109 + HD2 PRO 109 OK 81 81 - 100 - 2.3=100 HB2 ARG 108 + HD2 PRO 109 OK 59 99 - 59 - 4.8=47, 3.9/501=7, 3668/1.8=4, 3643/6.7=3...(8) HG3 PRO 109 + HD2 PRO 409 OK 58 81 - 72 - 2.3/3678=13, 3683=13, 2.3/478=10, 3684/1.8=9...(23) HB2 ARG 108 - HD2 PRO 409 OK 37 99 - 37 - 4.8/3677=6, 3.9/501=5, 6.1/474=4, 6.5/3683=3...(14) QE MET 83 - HD2 PRO 409 OK 24 100 - 24 - 1640=6, 3.3/692=2, 3.3/691=2, 4.2/312=2...(8) QE MET 83 - HD2 PRO 109 OK 23 100 - 23 - 1640=5, 3.3/692=2, 3.3/691=2, 4.2/312=2...(8) HB2 LEU 86 - HD2 PRO 109 OK 20 100 - 20 - 3.1/3062=3, 3.2/382=3, 3668/1.8=1, 3.1/3675=1 HB2 LEU 86 - HD2 PRO 409 OK 19 100 - 19 - 3.1/3062=3, 3.2/382=3, 3668/1.8=1, 3.1/3675=1 HG2 ARG 70 - HD2 PRO 409 OK 16 71 - 23 - 1193/1.8=3, ~2589=3, ~215=3, ~2578=2...(10) HG2 ARG 70 - HD2 PRO 109 OK 16 71 - 22 - 1193/1.8=3, ~2589=2, ~215=2, ~2578=2...(10) QB LEU 84 - HD2 PRO 409 OK 15 93 - 16 - ~2996=2, 6.2/382=1, 6.0/312=1 QB LEU 84 - HD2 PRO 109 OK 15 93 - 16 - ~2996=2, 6.2/382=1, 6.0/312=1 HG2 ARG 78 - HD2 PRO 409 OK 12 100 - 12 - 3.0/2812=2, 2815/4.4=2, 2816/4.5=1, 2829/4.8=1 HB3 ARG 74 - HD2 PRO 409 OK 12 63 - 19 - 3.0/3679=4, 2.5/2655=4, ~3673=3, 2672/4.8=2 HG2 ARG 78 - HD2 PRO 109 OK 12 100 - 12 - 3.0/2812=2, 2815/4.4=1, 2816/4.8=1 HB3 ARG 74 - HD2 PRO 109 OK 12 63 - 19 - 3.0/3679=4, 2.5/2655=4, ~3673=3, 2672/4.8=2 HB2 LEU 62 - HD2 PRO 409 lone 9 89 - 10 - 3.0/3674=1, ~3671=1 HB2 LEU 62 - HD2 PRO 109 lone 9 89 - 10 - 3.0/3674=1, ~3671=1 QD LYS 80 - HD2 PRO 409 poor 8 63 - 13 - 2879/2.3=2, ~2873=2, ~2874=2 QD LYS 80 - HD2 PRO 109 poor 8 63 - 12 - ~2873=2, 2879/2.3=2, ~2874=2 HB3 GLU 41 - HD2 PRO 409 lone 6 68 - 9 - 3.0/3667=2, ~3666=1, ~3682=1 HB3 GLU 41 - HD2 PRO 109 lone 6 68 - 8 - 3.0/3667=2, ~3666=1, ~3682=1 QB ARG 48 - HD2 PRO 409 lone 4 95 - 4 - QB ARG 48 - HD2 PRO 109 lone 3 95 - 4 - HB2 LEU 45 - HD2 PRO 409 lone 3 93 - 4 - HB2 LEU 45 - HD2 PRO 109 lone 3 93 - 4 - HG3 ARG 103 - HD2 PRO 409 lone 3 68 - 4 - 7.2/1590=2 HG3 ARG 103 - HD2 PRO 109 lone 3 68 - 4 - 7.2/1590=2 HG3 ARG 123 - HD2 PRO 409 lone 2 89 - 2 - HG3 ARG 123 - HD2 PRO 109 lone 2 89 - 2 - HB3 GLU 53 - HD2 PRO 409 lone 1 81 - 1 - HB3 GLU 53 - HD2 PRO 109 lone 1 81 - 1 - HB3 ARG 124 - HD2 PRO 409 lone 1 60 - 2 - HB3 ARG 124 - HD2 PRO 109 lone 1 60 - 2 - ?HB3 LEU 73 - HD2 PRO 109 lone 0 26 - 0 - ?HB3 LEU 73 - HD2 PRO 409 lone 0 26 - 0 - Peak 3670 from c13no.peaks (0.91, 3.60, 50.60 ppm; 3.74 A): 6 out of 20 assignments used, quality = 0.92: QD2 LEU 118 + HD3 PRO 409 OK 43 100 - 43 - 3939/1.8=9, ~3940=7, 3681/2.3=4, 3685/3.0=3...(17) QD2 LEU 118 + HD3 PRO 109 OK 42 100 - 43 - 3939/1.8=9, ~3940=7, 3681/2.3=4, 3685/3.0=3...(17) QD1 LEU 118 + HD3 PRO 409 OK 37 83 - 45 - 3940/1.8=10, 3924/3.6=6, ~3939=6, 3681/2.3=4...(17) QD1 LEU 118 + HD3 PRO 109 OK 37 83 - 45 - 3940/1.8=10, 3924/3.6=6, ~3939=6, 3681/2.3=4...(17) QG1 VAL 77 + HD3 PRO 409 OK 23 98 - 23 - 3681/2.3=2, 3675/1.8=2, 3685/3.0=2, 3689/3.0=2...(11) QG1 VAL 77 + HD3 PRO 109 OK 22 98 - 23 - 3675/1.8=2, 3681/2.3=2, 3685/3.0=2, 3689/3.0=2...(10) QG2 VAL 77 - HD3 PRO 409 OK 19 68 - 27 - 1733/6.4=3, 1729/4.4=3, 1734/6.4=2, 3675/1.8=2...(13) QG2 VAL 77 - HD3 PRO 109 OK 18 68 - 26 - 1729/4.4=3, 1733/6.7=2, 1734/6.7=2, 3675/1.8=2...(13) ?HB3 LEU 73 - HD3 PRO 409 OK 15 100 - 15 - 3675/1.8=2, 3681/2.3=2, 3685/3.0=2, 3689/3.0=1 ?HB3 LEU 73 - HD3 PRO 109 OK 14 100 - 13 - 3675/1.8=2, 3681/2.3=2, 3685/3.0=1, 3689/3.0=1 QD2 LEU 86 - HD3 PRO 109 OK 12 78 - 15 - ~3062=3, 3675/1.8=1, 3689/3.0=1, 3681/2.3=1 QD2 LEU 86 - HD3 PRO 409 OK 12 78 - 15 - ~3062=3, 3675/1.8=1, 3689/3.0=1, 3681/2.3=1 QD1 LEU 93 - HD3 PRO 409 OK 12 76 - 15 - 3275=4, 2.1/3276=3, 3270/2.3=2, ~3266=1 QD1 LEU 93 - HD3 PRO 109 OK 11 76 - 15 - 3275=4, 2.1/3276=3, 3270/2.3=2, ~3266=1 QG2 ILE 100 - HD3 PRO 409 OK 10 96 - 11 - QG2 ILE 100 - HD3 PRO 109 OK 10 96 - 10 - HB3 LEU 96 - HD3 PRO 409 lone 10 99 - 10 - 909/3.0=1 HB3 LEU 96 - HD3 PRO 109 lone 10 99 - 10 - 909/3.0=1 QG1 VAL 88 - HD3 PRO 409 lone 9 100 - 9 - QG1 VAL 88 - HD3 PRO 109 lone 8 100 - 8 - Peak 3671 from c13no.peaks (1.41, 3.60, 50.60 ppm; 4.97 A): 4 out of 10 assignments used, quality = 0.92: QB ALA 115 + HD3 PRO 409 OK 67 99 - 67 - 1686/1.8=21, 3686/3.0=15, 1684/3.0=9, 1682/2.3=8...(19) QB ALA 115 + HD3 PRO 109 OK 66 99 - 66 - 1686/1.8=21, 3686/3.0=15, 1684/3.0=9, 1682/2.3=8...(19) HG LEU 62 + HD3 PRO 409 OK 15 87 - 17 - 3686/3.0=3, 3674/1.8=3, 2281/2.3=1, ~2265=1 HG LEU 62 + HD3 PRO 109 OK 15 87 - 17 - 3686/3.0=3, 3674/1.8=3, 2281/2.3=1, ~2265=1 QB ALA 55 - HD3 PRO 409 lone 5 78 - 6 - 2112/3.0=1 QB ALA 55 - HD3 PRO 109 lone 5 78 - 6 - 2112/3.0=1 HB3 LEU 45 - HD3 PRO 409 lone 4 81 - 5 - HB3 LEU 45 - HD3 PRO 109 lone 4 81 - 5 - ?HB3 LEU 73 - HD3 PRO 409 lone 1 75 - 2 - ?HB3 LEU 73 - HD3 PRO 109 lone 1 75 - 2 - Peak 3672 from c13no.peaks (2.11, 3.60, 50.60 ppm; 3.88 A): 2 out of 28 assignments used, quality = 1.00: HG2 PRO 109 + HD3 PRO 109 OK 100 100 - 100 - 2.3=100 HG2 PRO 109 + HD3 PRO 409 OK 70 100 - 70 - 2.3/3678=14, 1.8/3684=12, ~3683=9, ~3678=9...(21) HB2 LEU 118 - HD3 PRO 409 OK 33 96 - 34 - ~3940=6, ~3939=5, 3.1/3670=3, 3.1/3670=3...(16) HB2 LEU 118 - HD3 PRO 109 OK 32 96 - 34 - ~3940=6, ~3939=5, 3.1/3670=3, 3.1/3670=3...(16) QB PRO 75 - HD3 PRO 409 OK 31 83 - 37 - 2696/3.0=7, 2.9/2687=5, ~2692=4, 2.9/2688=4...(15) QB PRO 75 - HD3 PRO 109 OK 30 83 - 37 - 2696/3.0=7, 2.9/2687=5, ~2692=4, 2.9/2688=4...(15) QB GLU 114 - HD3 PRO 409 OK 26 100 - 27 - 3856/3.6=7, 5.0/3671=5, 3861/5.6=3, 3676/1.8=2...(7) QB GLU 114 - HD3 PRO 109 OK 25 100 - 25 - 3856/3.6=7, 5.0/3671=5, 3861/5.6=3, 3676/1.8=2...(7) HB2 PRO 112 - HD3 PRO 409 OK 24 97 - 25 - 3.0/3673=4, ~3679=3, 3676/1.8=2, 3680/2.3=2...(10) HB2 PRO 112 - HD3 PRO 109 OK 23 97 - 24 - 3.0/3673=4, ~3679=3, 3676/1.8=2, 3680/2.3=2...(8) QB GLN 105 - HD3 PRO 109 OK 20 93 - 22 - 3.2/516=4, 6.8/529=4, 4.6/3597=3, ~4085=2...(7) QB GLN 105 - HD3 PRO 409 OK 20 93 - 22 - 3.2/516=4, 6.8/529=3, 4.6/3597=3, ~4085=2...(7) QB GLU 85 - HD3 PRO 409 OK 15 93 - 16 - 3043/5.6=4, 3041/8.7=1, 3676/1.8=1, 473/3.6=1 QB GLU 85 - HD3 PRO 109 OK 14 93 - 15 - 3043/5.6=4, 3041/8.6=1, 3676/1.8=1, 473/3.6=1 HG3 PRO 98 - HD3 PRO 409 lone 7 99 - 7 - 3.8/3433=2, 2.3/3598=1 HG3 PRO 98 - HD3 PRO 109 lone 7 99 - 7 - 3.8/3433=2, 2.3/3598=1 HG3 PRO 97 - HD3 PRO 409 lone 6 98 - 6 - 5.6/3433=1 HG3 PRO 97 - HD3 PRO 109 lone 6 98 - 6 - 5.6/3433=1 HG3 PRO 40 - HD3 PRO 409 lone 4 100 - 4 - HG3 PRO 40 - HD3 PRO 109 lone 4 100 - 4 - QB GLN 59 - HD3 PRO 409 lone 4 100 - 4 - QB GLN 59 - HD3 PRO 109 lone 4 100 - 3 - QB GLU 67 - HD3 PRO 409 lone 3 95 - 3 - QB GLU 67 - HD3 PRO 109 lone 3 95 - 3 - HB2 GLU 60 - HD3 PRO 409 lone 2 89 - 2 - HB2 GLU 60 - HD3 PRO 109 lone 2 89 - 2 - HB3 PRO 38 - HD3 PRO 409 lone 0 60 - 1 - HB3 PRO 38 - HD3 PRO 109 lone 0 60 - 1 - Peak 3673 from c13no.peaks (4.14, 3.60, 50.60 ppm; 3.68 A): 6 out of 14 assignments used, quality = 0.81: HA ARG 74 + HD3 PRO 409 OK 28 99 - 28 - 3679/1.8=6, 3.0/314=5, 499/4.8=4, 3.8/2687=3...(7) HA ARG 74 + HD3 PRO 109 OK 27 99 - 27 - 3679/1.8=6, 3.0/314=5, 499/4.8=4, 3.8/2687=3...(7) HD2 PRO 112 + HD3 PRO 409 OK 24 99 - 24 - 3679/1.8=6, 4.8/3708=2, 499/4.8=2, 3773/3.0=2...(8) HD2 PRO 112 + HD3 PRO 109 OK 23 99 - 23 - 3679/1.8=5, 4.8/3708=2, 499/4.8=2, 3815/5.6=2...(7) HA ALA 102 + HD3 PRO 409 OK 22 99 - 22 - 1590/1.8=11, 1587/2.3=3, 499/4.8=1, 2.9/485=1...(6) HA ALA 102 + HD3 PRO 109 OK 21 99 - 22 - 1590/1.8=11, 1587/2.3=3, 499/4.8=1, 1590/3677=1 HA PRO 98 - HD3 PRO 409 lone 8 78 - 10 - 3433=2, 3679/1.8=2, 2.3/3598=1 HA PRO 98 - HD3 PRO 109 lone 8 78 - 10 - 3433=2, 3679/1.8=2, 2.3/3598=1 HA GLU 99 - HD3 PRO 409 lone 5 96 - 5 - 5.3/3433=1 HA GLU 99 - HD3 PRO 109 lone 5 96 - 5 - HA PHE 50 - HD3 PRO 409 lone 2 100 - 2 - HA PHE 50 - HD3 PRO 109 lone 2 100 - 2 - HA GLN 64 - HD3 PRO 409 lone 1 85 - 1 - HA GLN 64 - HD3 PRO 109 lone 1 85 - 1 - Peak 3674 from c13no.peaks (1.41, 3.66, 50.60 ppm; 5.02 A): 4 out of 10 assignments used, quality = 0.94: QB ALA 115 + HD2 PRO 409 OK 73 99 - 73 - 1686=22, 3686/3.0=15, 3671/1.8=15, 1684/3.0=9...(21) QB ALA 115 + HD2 PRO 109 OK 72 99 - 72 - 1686=21, 3686/3.0=15, 3671/1.8=15, 1684/3.0=9...(21) HG LEU 62 + HD2 PRO 409 OK 16 87 - 18 - 3686/3.0=4, 3671/1.8=3, 2281/2.3=1, ~2265=1 HG LEU 62 + HD2 PRO 109 OK 15 87 - 18 - 3686/3.0=4, 3671/1.8=3, 2281/2.3=1, ~2265=1 QB ALA 55 - HD2 PRO 409 lone 5 78 - 6 - 2112/3.0=1, 3671/1.8=1 QB ALA 55 - HD2 PRO 109 lone 4 78 - 5 - 2112/3.0=1, 3671/1.8=1 HB3 LEU 45 - HD2 PRO 409 lone 4 81 - 5 - HB3 LEU 45 - HD2 PRO 109 lone 4 81 - 5 - ?HB3 LEU 73 - HD2 PRO 409 lone 1 75 - 1 - ?HB3 LEU 73 - HD2 PRO 109 lone 1 75 - 1 - Peak 3675 from c13no.peaks (0.91, 3.66, 50.60 ppm; 3.70 A): 6 out of 20 assignments used, quality = 0.93: QD2 LEU 118 + HD2 PRO 409 OK 44 100 - 44 - 2.1/3940=8, 3939=7, 3670/1.8=4, 3681/2.3=4...(17) QD2 LEU 118 + HD2 PRO 109 OK 43 100 - 44 - 2.1/3940=8, 3939=7, 3670/1.8=4, 3681/2.3=4...(16) QD1 LEU 118 + HD2 PRO 409 OK 38 83 - 46 - 3940=10, 2.1/3939=6, 3924/3.6=6, 3670/1.8=4...(18) QD1 LEU 118 + HD2 PRO 109 OK 38 83 - 46 - 3940=10, 2.1/3939=6, 3924/3.6=6, 3670/1.8=4...(16) QG1 VAL 77 + HD2 PRO 409 OK 23 98 - 24 - 3681/2.3=2, 3670/1.8=2, 3685/3.0=2, 3689/3.0=2...(9) QG1 VAL 77 + HD2 PRO 109 OK 22 98 - 23 - 3681/2.3=2, 3670/1.8=2, 3685/3.0=2, 3689/3.0=2...(10) QG2 VAL 77 - HD2 PRO 409 OK 18 68 - 27 - 1733/6.4=3, 1729/4.4=3, 1734/6.4=2, 3670/1.8=2...(13) QG2 VAL 77 - HD2 PRO 109 OK 18 68 - 26 - 1729/4.4=3, 1733/6.7=2, 1734/6.7=2, 3670/1.8=2...(13) QD2 LEU 86 - HD2 PRO 109 OK 14 78 - 18 - 2.1/3062=4, 4.5/382=2, 3689/3.0=1, 3670/1.8=1...(7) ?HB3 LEU 73 - HD2 PRO 409 OK 14 100 - 14 - 3670/1.8=2, 3681/2.3=2, 3685/3.0=1, 3689/3.0=1 QD2 LEU 86 - HD2 PRO 409 OK 14 78 - 17 - 2.1/3062=4, 4.5/382=2, 3670/1.8=1, 3689/3.0=1...(7) ?HB3 LEU 73 - HD2 PRO 109 OK 13 100 - 12 - 3670/1.8=2, 3681/2.3=2, 3685/3.0=1, 3689/3.0=1 QD1 LEU 93 - HD2 PRO 409 OK 10 76 - 13 - 3275/1.8=3, ~3276=3, 3270/2.3=2, ~3266=1 QD1 LEU 93 - HD2 PRO 109 OK 10 76 - 13 - 3275/1.8=3, ~3276=3, 3270/2.3=2, ~3266=1 QG1 VAL 88 - HD2 PRO 409 lone 10 100 - 10 - QG1 VAL 88 - HD2 PRO 109 lone 9 100 - 9 - QG2 ILE 100 - HD2 PRO 409 lone 9 96 - 10 - 8.1/1590=1 QG2 ILE 100 - HD2 PRO 109 lone 9 96 - 9 - 8.1/1590=1 HB3 LEU 96 - HD2 PRO 409 lone 9 99 - 9 - 909/3.0=1 HB3 LEU 96 - HD2 PRO 109 lone 9 99 - 9 - Peak 3676 from c13no.peaks (2.11, 3.66, 50.60 ppm; 3.61 A): 2 out of 28 assignments used, quality = 1.00: HG2 PRO 109 + HD2 PRO 109 OK 100 100 - 100 - 2.3=100 HG2 PRO 109 + HD2 PRO 409 OK 68 100 - 68 - 2.3/3678=13, 1.8/3683=12, 2.3/478=9, ~3678=8...(21) HB2 LEU 118 - HD2 PRO 409 OK 27 96 - 28 - 3.1/3940=6, 3.1/3939=5, 3680/2.3=2, 3672/1.8=2...(9) HB2 LEU 118 - HD2 PRO 109 OK 27 96 - 28 - 3.1/3940=6, 3.1/3939=5, 3680/2.3=2, 3672/1.8=2...(9) QB PRO 75 - HD2 PRO 409 OK 26 83 - 32 - 2696/3.0=6, ~2692=3, ~2687=3, ~2688=3...(14) QB PRO 75 - HD2 PRO 109 OK 26 83 - 32 - 2696/3.0=6, ~2692=3, ~2687=3, ~2688=3...(14) QB GLU 114 - HD2 PRO 409 OK 25 100 - 25 - 3856/3.6=6, 5.0/1686=6, 3861/5.6=2, 3680/2.3=2...(7) QB GLU 114 - HD2 PRO 109 OK 24 100 - 24 - 3856/3.6=6, 5.0/1686=5, 3861/5.6=2, 3680/2.3=2...(7) HB2 PRO 112 - HD2 PRO 409 OK 22 97 - 23 - 3.0/3679=4, ~3673=2, 3680/2.3=2, 3672/1.8=2...(8) HB2 PRO 112 - HD2 PRO 109 OK 21 97 - 21 - 3.0/3679=4, ~3673=2, 3680/2.3=1, 3672/1.8=1...(8) QB GLU 85 - HD2 PRO 409 OK 16 93 - 17 - 3043/5.6=3, 4.0/382=2, 6.0/3062=1, 3041/8.7=1 QB GLU 85 - HD2 PRO 109 OK 16 93 - 17 - 3043/5.6=3, 4.0/382=2, 6.0/3062=1, 3041/8.6=1 QB GLN 105 - HD2 PRO 409 OK 12 93 - 13 - ~516=3, ~4085=2, 6.8/3707=1, 3672/1.8=1 QB GLN 105 - HD2 PRO 109 OK 12 93 - 12 - ~516=2, ~4085=2, 6.8/3707=1, 3672/1.8=1 HG3 PRO 98 - HD2 PRO 409 lone 5 99 - 5 - HG3 PRO 98 - HD2 PRO 109 lone 5 99 - 5 - HG3 PRO 97 - HD2 PRO 409 lone 4 98 - 4 - HG3 PRO 97 - HD2 PRO 109 lone 4 98 - 4 - QB GLN 59 - HD2 PRO 409 lone 3 100 - 3 - QB GLN 59 - HD2 PRO 109 lone 3 100 - 3 - HG3 PRO 40 - HD2 PRO 409 lone 3 100 - 3 - HG3 PRO 40 - HD2 PRO 109 lone 3 100 - 3 - QB GLU 67 - HD2 PRO 409 lone 2 95 - 2 - QB GLU 67 - HD2 PRO 109 lone 2 95 - 2 - HB2 GLU 60 - HD2 PRO 409 lone 1 89 - 2 - HB2 GLU 60 - HD2 PRO 109 lone 1 89 - 2 - HB3 PRO 38 - HD2 PRO 409 lone 0 60 - 1 - HB3 PRO 38 - HD2 PRO 109 lone 0 60 - 1 - Peak 3677 from c13no.peaks (3.60, 3.66, 50.60 ppm; 2.93 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 109 + HD2 PRO 109 OK 100 100 - 100 - 1.8=100 HD3 PRO 109 + HD2 PRO 409 OK 56 100 - 57 - 3678=16, 2.3/3683=7, ~3678=6, 3684/2.3=6...(19) HA ARG 70 - HD2 PRO 409 poor 10 85 - 12 - 3684/2.3=2, ~215=1 HA ARG 70 - HD2 PRO 109 poor 10 85 - 11 - 3684/2.3=2, ~215=1 Peak 3678 from c13no.peaks (3.67, 3.60, 50.60 ppm; 2.83 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 109 + HD3 PRO 109 OK 100 100 - 100 - 1.8=100 HD2 PRO 109 + HD3 PRO 409 OK 52 100 - 52 - 3677=14, 3683/2.3=6, ~3677=6, 2.3/3684=5...(19) HA MET 83 - HD3 PRO 409 lone 7 100 - 7 - 3683/2.3=1 HA MET 83 - HD3 PRO 109 lone 6 100 - 6 - 3683/2.3=1 Peak 3679 from c13no.peaks (4.14, 3.66, 50.60 ppm; 3.56 A): 6 out of 14 assignments used, quality = 0.74: HD2 PRO 112 + HD2 PRO 409 OK 22 99 - 22 - 3673/1.8=5, 4.8/3707=2, 499/4.8=2, 3773/3.0=2...(8) HA ARG 74 + HD2 PRO 409 OK 21 99 - 22 - 3673/1.8=5, 499/4.8=4, 3.4/2655=3, ~314=3 HA ARG 74 + HD2 PRO 109 OK 21 99 - 21 - 3673/1.8=5, 499/4.8=4, 3.4/2655=3, ~314=3 HD2 PRO 112 + HD2 PRO 109 OK 21 99 - 21 - 3673/1.8=4, 4.8/3707=2, 499/4.8=2, 3815/5.6=2...(7) HA ALA 102 + HD2 PRO 409 OK 19 99 - 19 - 1590=9, 3673/1.8=4, 1587/2.3=3, 499/4.8=1 HA ALA 102 + HD2 PRO 109 OK 18 99 - 18 - 1590=9, 3673/1.8=4, 1587/2.3=3, 499/4.8=1 HA PRO 98 - HD2 PRO 409 lone 6 78 - 7 - 3433/1.8=2 HA PRO 98 - HD2 PRO 109 lone 6 78 - 7 - 3433/1.8=2 HA GLU 99 - HD2 PRO 409 lone 3 96 - 3 - 3673/1.8=1 HA GLU 99 - HD2 PRO 109 lone 3 96 - 3 - HA PHE 50 - HD2 PRO 409 lone 2 100 - 2 - HA PHE 50 - HD2 PRO 109 lone 2 100 - 2 - HA GLN 64 - HD2 PRO 409 lone 1 85 - 1 - HA GLN 64 - HD2 PRO 109 lone 1 85 - 1 - Peak 3680 from c13no.peaks (2.11, 1.75, 28.28 ppm; 3.26 A): 2 out of 28 assignments used, quality = 1.00: HG2 PRO 109 + HG3 PRO 109 OK 100 100 - 100 - 1.8=100 HG2 PRO 109 + HG3 PRO 409 OK 53 100 - 53 - 2.3/3683=9, 2.3/3684=8, ~3683=6, ~3678=5...(18) HB2 LEU 118 - HG3 PRO 409 OK 23 96 - 25 - ~3940=3, ~3939=3, 3.1/3681=3, 3.1/3681=2...(11) HB2 LEU 118 - HG3 PRO 109 OK 23 96 - 24 - ~3940=3, ~3939=3, 3.1/3681=3, 3.1/3681=2...(11) QB PRO 75 - HG3 PRO 409 OK 22 83 - 26 - 2696/2.3=6, ~2692=3, 249/2.3=2, ~2687=2...(11) QB PRO 75 - HG3 PRO 109 OK 21 83 - 26 - 2696/2.3=6, ~2692=3, 249/2.3=2, ~2687=2...(11) QB GLU 114 - HG3 PRO 409 OK 20 100 - 20 - 3856/3.8=4, 3861/5.0=2, 5.0/1682=2, 4.0/3698=2...(9) QB GLU 114 - HG3 PRO 109 OK 19 100 - 19 - 3856/3.8=4, 3861/5.0=2, 5.0/1682=2, 4.0/3698=2...(9) HB2 PRO 112 - HG3 PRO 409 OK 17 97 - 17 - ~3679=2, ~3673=1, 3810/5.0=1, 477/2.3=1...(6) HB2 PRO 112 - HG3 PRO 109 OK 15 97 - 16 - ~3679=2, ~3673=1, 477/2.3=1, 3676/2.3=1...(6) QB GLU 85 - HG3 PRO 409 poor 10 93 - 10 - 3043/5.0=3, 3041/7.8=1 QB GLU 85 - HG3 PRO 109 poor 10 93 - 10 - 3043/5.0=3, 3041/7.8=1 QB GLN 105 - HG3 PRO 409 lone 9 93 - 9 - ~4085=2, ~516=2 QB GLN 105 - HG3 PRO 109 lone 8 93 - 9 - ~4085=2, ~516=2 HG3 PRO 98 - HG3 PRO 409 lone 3 99 - 3 - HG3 PRO 98 - HG3 PRO 109 lone 3 99 - 3 - HG3 PRO 40 - HG3 PRO 409 lone 3 100 - 3 - HG3 PRO 97 - HG3 PRO 409 lone 3 98 - 3 - HG3 PRO 40 - HG3 PRO 109 lone 3 100 - 3 - HG3 PRO 97 - HG3 PRO 109 lone 3 98 - 3 - QB GLN 59 - HG3 PRO 409 lone 3 100 - 3 - QB GLN 59 - HG3 PRO 109 lone 2 100 - 2 - QB GLU 67 - HG3 PRO 409 lone 1 95 - 2 - QB GLU 67 - HG3 PRO 109 lone 1 95 - 2 - HB2 GLU 60 - HG3 PRO 409 lone 1 89 - 1 - HB2 GLU 60 - HG3 PRO 109 lone 1 89 - 1 - HB3 PRO 38 - HG3 PRO 409 lone 0 60 - 0 - HB3 PRO 38 - HG3 PRO 109 lone 0 60 - 0 - Peak 3681 from c13no.peaks (0.91, 1.75, 28.28 ppm; 3.51 A): 7 out of 20 assignments used, quality = 0.90: QD2 LEU 118 + HG3 PRO 409 OK 36 100 - 37 - 3939/2.3=7, ~3940=6, 3685/2.3=4, 3689/2.3=4...(13) QD2 LEU 118 + HG3 PRO 109 OK 36 100 - 36 - 3939/2.3=7, ~3940=6, 3685/2.3=4, 3689/2.3=3...(13) QD1 LEU 118 + HG3 PRO 409 OK 32 83 - 39 - 3940/2.3=8, 3924/3.8=5, ~3939=4, 3670/2.3=3...(15) QD1 LEU 118 + HG3 PRO 109 OK 31 83 - 38 - 3940/2.3=8, 3924/3.8=5, ~3939=4, 3670/2.3=3...(15) QG1 VAL 77 + HG3 PRO 409 OK 20 98 - 21 - 2.1/1730=2, 3685/2.3=2, 3689/2.3=2, 3675/2.3=2...(7) QG1 VAL 77 + HG3 PRO 109 OK 19 98 - 20 - 2.1/1730=2, 3685/2.3=2, 3689/2.3=2, 3675/2.3=2...(6) QG2 VAL 77 + HG3 PRO 409 OK 15 68 - 23 - 1730=2, 3685/2.3=2, 3689/2.3=2, 3670/2.3=1...(11) QG2 VAL 77 - HG3 PRO 109 OK 14 68 - 20 - 1730=2, 3685/2.3=2, 3689/2.3=2, 3670/2.3=1...(10) ?HB3 LEU 73 - HG3 PRO 409 OK 11 100 - 11 - 3670/2.3=2, 3675/2.3=2, 3685/2.3=2, 3689/2.3=1 QD1 LEU 93 - HG3 PRO 409 OK 11 76 - 14 - 3275/2.3=3, 3270=2, 2.1/3266=2, ~3276=2 QD1 LEU 93 - HG3 PRO 109 OK 11 76 - 14 - 3275/2.3=3, 3270=2, 2.1/3266=2, ~3276=2 QD2 LEU 86 - HG3 PRO 109 OK 10 78 - 13 - ~3062=2, 3689/2.3=1, 3685/2.3=1, 3675/2.3=1 ?HB3 LEU 73 - HG3 PRO 109 OK 10 100 - 10 - 3670/2.3=2, 3675/2.3=1, 3685/2.3=1, 3689/2.3=1 QD2 LEU 86 - HG3 PRO 409 OK 10 78 - 13 - ~3062=2, 3689/2.3=1, 3685/2.3=1, 3675/2.3=1 QG1 VAL 88 - HG3 PRO 409 lone 8 100 - 8 - QG1 VAL 88 - HG3 PRO 109 lone 8 100 - 8 - HB3 LEU 96 - HG3 PRO 409 lone 8 99 - 8 - 909/2.3=1 HB3 LEU 96 - HG3 PRO 109 lone 7 99 - 7 - 909/2.3=1 QG2 ILE 100 - HG3 PRO 409 lone 6 96 - 7 - QG2 ILE 100 - HG3 PRO 109 lone 6 96 - 6 - Peak 3682 from c13no.peaks (4.47, 1.75, 28.28 ppm; 4.54 A): 2 out of 12 assignments used, quality = 1.00: HA PRO 109 + HG3 PRO 109 OK 99 99 - 100 - 3.8=100 HA PRO 109 + HG3 PRO 409 OK 71 99 - 72 - 3.6/3683=12, 474/2.3=12, 1018/2.3=11, 3.6/3684=11...(18) HA GLU 41 - HG3 PRO 409 OK 25 100 - 25 - 3687/2.3=3, 3666/2.3=3, 3667/2.3=3, 3.0/3698=2...(12) HA GLU 41 - HG3 PRO 109 OK 24 100 - 24 - 3687/2.3=3, 3666/2.3=3, 3667/2.3=3, 3.0/3698=2...(13) HA SER 79 - HG3 PRO 409 OK 11 71 - 16 - 3687/2.3=2, 3666/2.3=1, 3667/2.3=1, ~4085=1 HA SER 79 - HG3 PRO 109 OK 11 71 - 15 - 3687/2.3=2, 3666/2.3=1, 3667/2.3=1, ~4085=1 HB2 SER 79 - HG3 PRO 409 poor 9 71 - 13 - 3687/2.3=1, 3666/2.3=1, 3667/2.3=1 HB2 SER 79 - HG3 PRO 109 poor 9 71 - 13 - 3687/2.3=1, 3666/2.3=1, 3667/2.3=1 HA LEU 87 - HG3 PRO 409 lone 5 71 - 7 - HA LEU 87 - HG3 PRO 109 lone 5 71 - 7 - HA ALA 95 - HG3 PRO 409 lone 2 65 - 3 - HA ALA 95 - HG3 PRO 109 lone 2 65 - 3 - Peak 3683 from c13no.peaks (3.67, 1.75, 28.28 ppm; 3.85 A): 2 out of 4 assignments used, quality = 1.00: HD2 PRO 109 + HG3 PRO 109 OK 100 100 - 100 - 2.3=100 HD2 PRO 109 + HG3 PRO 409 OK 71 100 - 72 - 3678/2.3=14, 1.8/3684=12, 478/2.3=10, ~3678=9...(23) HA MET 83 - HG3 PRO 409 OK 14 100 - 14 - 478/2.3=2, 3678/2.3=2, ~312=1, ~696=1...(6) HA MET 83 - HG3 PRO 109 OK 13 100 - 13 - 478/2.3=2, 3678/2.3=2, ~312=1, ~696=1...(6) Peak 3684 from c13no.peaks (3.60, 1.75, 28.28 ppm; 3.92 A): 2 out of 4 assignments used, quality = 1.00: HD3 PRO 109 + HG3 PRO 109 OK 100 100 - 100 - 2.3=100 HD3 PRO 109 + HG3 PRO 409 OK 71 100 - 71 - 3678/2.3=14, 1.8/3683=14, ~3678=9, ~3677=9...(22) HA ARG 70 - HG3 PRO 409 OK 24 85 - 28 - 1195=3, 3677/2.3=2, ~215=2, 2.5/2581=2...(16) HA ARG 70 - HG3 PRO 109 OK 23 85 - 27 - 1195=3, 3677/2.3=2, ~215=2, 2.5/2581=2...(15) Peak 3685 from c13no.peaks (0.90, 1.89, 32.18 ppm; 3.64 A): 7 out of 20 assignments used, quality = 0.91: QD2 LEU 118 + HB3 PRO 409 OK 40 97 - 41 - 3939/3.0=6, ~3924=6, ~3940=5, 3689/1.8=4...(15) QD2 LEU 118 + HB3 PRO 109 OK 40 97 - 41 - 3939/3.0=6, ~3924=5, ~3940=5, 3689/1.8=4...(15) QD1 LEU 118 + HB3 PRO 409 OK 25 65 - 38 - 3924/2.3=6, 3940/3.0=6, ~3939=4, 3681/2.3=3...(14) QD1 LEU 118 + HB3 PRO 109 OK 25 65 - 38 - 3924/2.3=6, 3940/3.0=6, ~3939=4, 3681/2.3=3...(14) QG1 VAL 77 + HB3 PRO 409 OK 24 100 - 25 - 3689/1.8=2, 3681/2.3=2, 6.5/1014=2, 3675/3.0=2...(11) QG1 VAL 77 + HB3 PRO 109 OK 24 100 - 24 - 3689/1.8=2, 3681/2.3=2, 6.5/1014=2, 3675/3.0=2...(11) QG2 VAL 77 + HB3 PRO 409 OK 21 85 - 25 - 1731/1.8=2, 1730/2.3=2, 6.5/1014=2, ~3689=1...(14) QG2 VAL 77 - HB3 PRO 109 OK 19 85 - 23 - 1731/1.8=2, 1730/2.3=2, 6.5/1014=2, ~3689=1...(12) QD2 LEU 86 - HB3 PRO 109 OK 13 92 - 14 - ~3062=2, 3689/1.8=2, 3.6/3691=1, 3681/2.3=1...(6) QD2 LEU 86 - HB3 PRO 409 OK 13 92 - 14 - ~3062=2, 3689/1.8=2, 3.6/3691=1, 3681/2.3=1 ?HB3 LEU 73 - HB3 PRO 409 OK 12 100 - 12 - 3681/2.3=2, 3670/3.0=2, 3689/1.8=2, 3675/3.0=1 ?HB3 LEU 73 - HB3 PRO 109 OK 11 100 - 11 - 3681/2.3=1, 3670/3.0=1, 3675/3.0=1, 3689/1.8=1 HB3 LEU 96 - HB3 PRO 409 OK 11 92 - 11 - 909=1 QG1 VAL 88 - HB3 PRO 409 OK 10 100 - 10 - 3689/1.8=1 HB3 LEU 96 - HB3 PRO 109 OK 10 92 - 11 - 909=1 QG1 VAL 88 - HB3 PRO 109 OK 10 100 - 10 - QG2 ILE 100 - HB3 PRO 409 lone 9 100 - 9 - QG2 ILE 100 - HB3 PRO 109 lone 9 100 - 9 - QD1 ILE 100 - HB3 PRO 409 lone 4 71 - 6 - QD1 ILE 100 - HB3 PRO 109 lone 4 71 - 5 - Peak 3686 from c13no.peaks (1.41, 1.89, 32.18 ppm; 4.01 A): 4 out of 10 assignments used, quality = 0.85: QB ALA 115 + HB3 PRO 409 OK 55 99 - 56 - 1686/3.0=12, 1684/1.8=9, 3671/3.0=8, 1682/2.3=7...(16) QB ALA 115 + HB3 PRO 109 OK 55 99 - 55 - 1686/3.0=12, 1684/1.8=9, 3671/3.0=8, 1682/2.3=7...(16) HG LEU 62 + HB3 PRO 409 OK 13 87 - 15 - 3671/3.0=2, 3674/3.0=2, 2282=2, 2.1/2265=1 HG LEU 62 + HB3 PRO 109 OK 13 87 - 15 - 3671/3.0=2, 3674/3.0=2, 2282=2, 2.1/2265=1 QB ALA 55 - HB3 PRO 109 lone 4 78 - 5 - 2112=2 QB ALA 55 - HB3 PRO 409 lone 4 78 - 5 - 2112=2 HB3 LEU 45 - HB3 PRO 409 lone 3 81 - 3 - HB3 LEU 45 - HB3 PRO 109 lone 3 81 - 3 - ?HB3 LEU 73 - HB3 PRO 409 lone 1 75 - 1 - ?HB3 LEU 73 - HB3 PRO 109 lone 1 75 - 1 - Peak 3687 from c13no.peaks (4.46, 1.89, 32.18 ppm; 3.92 A): 2 out of 10 assignments used, quality = 1.00: HA PRO 109 + HB3 PRO 109 OK 100 100 - 100 - 2.3=100 HA PRO 109 + HB3 PRO 409 OK 64 100 - 64 - 1018=13, 472/1.8=8, 474/3.0=8, 560/4.3=7...(19) HA GLU 41 - HB3 PRO 409 OK 20 100 - 20 - 3682/2.3=2, 475/1.8=2, 3666/3.0=2, 3.0/3701=2...(9) HA GLU 41 - HB3 PRO 109 OK 20 100 - 20 - 3682/2.3=2, 475/1.8=2, 3666/3.0=2, 3.0/3701=2...(9) HA SER 79 - HB3 PRO 409 OK 10 85 - 12 - 3682/2.3=1, ~4085=1 HA SER 79 - HB3 PRO 109 OK 10 85 - 12 - 3682/2.3=1, ~4085=1 HB2 SER 79 - HB3 PRO 409 lone 8 85 - 10 - HB2 SER 79 - HB3 PRO 109 lone 8 85 - 9 - HA PRO 126 - HB3 PRO 109 lone 2 65 - 4 - HA PRO 126 - HB3 PRO 409 lone 2 65 - 3 - Peak 3688 from c13no.peaks (3.21, 1.89, 32.18 ppm; 4.73 A): 8 out of 12 assignments used, quality = 0.86: HD3 PRO 75 + HB3 PRO 409 OK 32 65 - 49 - 2.9/2696=10, 3.6/2692=8, ~2687=6, 2688/3.0=5...(20) HD3 PRO 75 + HB3 PRO 109 OK 31 65 - 48 - 2.9/2696=10, 3.6/2692=7, ~2687=5, 2688/3.0=5...(20) HD2 ARG 70 + HB3 PRO 409 OK 22 76 - 29 - 2578/3.0=3, ~2565=3, ~215=2, ~2589=2...(15) HD2 ARG 70 + HB3 PRO 109 OK 22 76 - 28 - 2578/3.0=3, ~2565=3, ~215=2, ~2589=2...(15) QD ARG 74 + HB3 PRO 409 OK 20 97 - 21 - ~2655=4, 7.1/2692=3, 502/7.1=3, 7.5/2696=3...(8) QD ARG 74 + HB3 PRO 109 OK 20 97 - 21 - ~2655=4, 502/7.1=3, 7.1/2692=3, 7.5/2696=3...(8) HA LEU 73 + HB3 PRO 409 OK 13 57 - 23 - ~319=4, ~1905=2, 8.1/2692=2, 8.5/2696=2...(11) HA LEU 73 + HB3 PRO 109 OK 13 57 - 22 - ~319=4, ~1905=2, 8.1/2692=2, 8.5/2696=2...(10) HD2 ARG 44 - HB3 PRO 109 lone 6 78 - 8 - ~650=3, 1819/1.8=2 HD2 ARG 44 - HB3 PRO 409 lone 6 78 - 8 - ~650=3, 1819/1.8=2 QD ARG 124 - HB3 PRO 409 lone 3 90 - 3 - QD ARG 124 - HB3 PRO 109 lone 3 90 - 3 - Peak 3689 from c13no.peaks (0.90, 1.99, 32.18 ppm; 2.92 A): 10 out of 40 assignments used, quality = 0.85: QD2 LEU 118 + HB2 PRO 409 OK 27 97 - 28 - 3939/3.0=4, ~3924=3, ~3940=3, 3685/1.8=3...(11) QD2 LEU 118 + HB2 PRO 109 OK 27 97 - 28 - 3939/3.0=4, ~3924=3, ~3940=3, 3685/1.8=3...(10) QD1 LEU 118 + HB2 PRO 409 OK 17 65 - 27 - 3940/3.0=4, 3924/2.3=4, ~3939=2, 3681/2.3=2...(11) QD1 LEU 118 + HB2 PRO 109 OK 17 65 - 26 - 3940/3.0=4, 3924/2.3=4, ~3939=2, 3681/2.3=2...(9) QG1 VAL 77 + HB2 PRO 409 OK 16 100 - 16 - 3685/1.8=2, 2.1/1731=2, 3681/2.3=1, 3146=1...(6) QG1 VAL 77 + HB2 PRO 109 OK 15 100 - 15 - 3685/1.8=2, 2.1/1731=2, 3681/2.3=1, 3146=1 QG2 VAL 77 + HB2 PRO 409 OK 13 85 - 16 - 1731=2, 1730/2.3=1, 3685/1.8=1 QG2 VAL 77 + HB2 PRO 109 OK 13 85 - 15 - 1731=2, 1730/2.3=1, 3685/1.8=1 QG1 VAL 88 + HB3 PRO 426 OK 12 98 - 13 - 3146=1, 3143/1.8=1, 2.1/1061=1, 3.2/4078=1 QG1 VAL 88 + HB3 PRO 126 OK 12 98 - 12 - 3146=1, 3143/1.8=1, 2.1/1061=1, 3.2/4078=1 QD2 LEU 86 - HB2 PRO 109 poor 10 92 - 11 - 3.6/3692=1, ~3062=1, 2.1/3690=1 QD2 LEU 86 - HB2 PRO 409 poor 10 92 - 11 - 3.6/3692=1, ~3062=1, 2.1/3690=1 ?HB3 LEU 73 - HB2 PRO 409 lone 9 100 - 9 - 3685/1.8=1, 3681/2.3=1, 3670/3.0=1, 3675/3.0=1 ?HB3 LEU 73 - HB2 PRO 109 lone 8 100 - 8 - 3685/1.8=1, 3681/2.3=1, 3670/3.0=1 QG1 VAL 88 - HB2 PRO 409 lone 7 100 - 7 - QG1 VAL 88 - HB2 PRO 109 lone 6 100 - 6 - QG2 ILE 100 - HB2 PRO 409 lone 6 100 - 6 - QG2 ILE 100 - HB3 PRO 426 lone 6 97 - 6 - QG2 ILE 100 - HB3 PRO 126 lone 5 97 - 6 - QG2 ILE 100 - HB2 PRO 109 lone 5 100 - 5 - HB3 LEU 96 - HB2 PRO 409 lone 5 92 - 5 - HB3 LEU 96 - HB2 PRO 109 lone 5 92 - 5 - QD1 ILE 100 - HB3 PRO 426 lone 4 66 - 6 - QD1 ILE 100 - HB3 PRO 126 lone 4 66 - 6 - QG1 VAL 77 - HB3 PRO 426 lone 3 98 - 3 - QG1 VAL 77 - HB3 PRO 126 lone 3 98 - 3 - QD2 LEU 118 - HB3 PRO 426 lone 3 94 - 3 - QD2 LEU 118 - HB3 PRO 126 lone 3 94 - 3 - QG2 VAL 77 - HB3 PRO 426 lone 3 80 - 3 - QG2 VAL 77 - HB3 PRO 126 lone 2 80 - 3 - QD1 ILE 100 - HB2 PRO 409 lone 2 71 - 3 - QD1 ILE 100 - HB2 PRO 109 lone 2 71 - 3 - QD2 LEU 86 - HB3 PRO 426 lone 2 88 - 2 - QD2 LEU 86 - HB3 PRO 126 lone 2 88 - 2 - HB3 LEU 96 - HB3 PRO 426 lone 1 88 - 2 - HB3 LEU 96 - HB3 PRO 126 lone 1 88 - 2 - QD1 LEU 118 - HB3 PRO 426 lone 1 61 - 2 - QD1 LEU 118 - HB3 PRO 126 lone 1 61 - 2 - ?HB3 LEU 73 - HB3 PRO 426 lone 0 97 - 0 - ?HB3 LEU 73 - HB3 PRO 126 lone 0 97 - 0 - Peak 3690 from c13no.peaks (1.79, 1.99, 32.18 ppm; 3.28 A): 6 out of 52 assignments used, quality = 0.52: HB2 ARG 108 + HB2 PRO 109 OK 13 68 - 19 - 6.7=12, 3669/3.0=2, 1256/3.9=1, 3668/3.0=1 HB3 ARG 74 + HB2 PRO 409 OK 12 99 - 12 - ~2655=2, ~3673=1, ~3679=1, 4.0/995=1 HB3 ARG 74 + HB2 PRO 109 OK 11 99 - 12 - ~2655=2, ~3673=1, ~3679=1, 4.0/995=1 HB3 GLU 41 + HB3 PRO 426 OK 11 97 - 12 - 30/1.8=1, ~26=1, 28/2.2=1 HB3 GLU 41 + HB3 PRO 126 OK 11 97 - 11 - 30/1.8=1, ~26=1, 28/2.2=1 HB2 ARG 108 + HB2 PRO 409 OK 10 68 - 15 - 4.8/478=4, 6.1/472=1, 3669/3.0=1 HB3 GLU 41 - HB2 PRO 409 lone 9 99 - 9 - 3.0/475=1, 27/2.3=1, ~3687=1 HB3 GLU 41 - HB2 PRO 109 lone 9 99 - 9 - 3.0/475=1, 27/2.3=1, ~3687=1 HB2 LEU 86 - HB2 PRO 109 poor 9 71 - 12 - 2.9/3692=2, 3.2/1094=1, ~3062=1 HG LEU 86 - HB2 PRO 109 lone 9 90 - 10 - ~3062=2, 3.6/3692=2, 2.1/3689=1 HG LEU 86 - HB2 PRO 409 lone 8 90 - 9 - ~3062=1, 3.6/3692=1, 2.1/3689=1 HB2 LEU 86 - HB2 PRO 409 poor 8 71 - 12 - 2.9/3692=2, 3.2/1094=1, ~3062=1 QE MET 83 - HB2 PRO 409 lone 8 90 - 9 - 1640/3.0=2 QE MET 83 - HB2 PRO 109 lone 7 90 - 8 - 1640/3.0=2 HB ILE 100 - HB3 PRO 426 lone 5 66 - 7 - HB ILE 100 - HB3 PRO 126 lone 5 66 - 7 - HG2 ARG 78 - HB2 PRO 409 lone 4 81 - 5 - ~2812=1 HG2 ARG 78 - HB2 PRO 109 lone 4 81 - 5 - HB3 ARG 124 - HB3 PRO 426 lone 3 95 - 3 - HB ILE 100 - HB2 PRO 409 lone 3 71 - 4 - HB ILE 100 - HB2 PRO 109 lone 2 71 - 3 - HB3 ARG 74 - HB3 PRO 126 lone 2 95 - 2 - HB3 ARG 74 - HB3 PRO 426 lone 2 95 - 2 - HG LEU 87 - HB2 PRO 109 lone 2 85 - 2 - HG LEU 87 - HB3 PRO 426 lone 2 80 - 2 - HG LEU 87 - HB2 PRO 409 lone 2 85 - 2 - HG LEU 87 - HB3 PRO 126 lone 2 80 - 2 - QB ARG 48 - HB3 PRO 426 lone 2 96 - 2 - QB ARG 48 - HB3 PRO 126 lone 2 96 - 2 - HG LEU 84 - HB2 PRO 109 lone 2 60 - 3 - HG LEU 84 - HB2 PRO 409 lone 2 60 - 3 - QE MET 83 - HB3 PRO 126 lone 2 86 - 2 - HB2 LEU 86 - HB3 PRO 426 lone 2 66 - 2 - HB2 LEU 86 - HB3 PRO 126 lone 1 66 - 2 - QE MET 83 - HB3 PRO 426 lone 1 86 - 2 - HB3 ARG 124 - HB2 PRO 409 lone 1 98 - 1 - HB3 ARG 124 - HB2 PRO 109 lone 1 98 - 1 - QB ARG 48 - HB2 PRO 409 lone 1 99 - 1 - HG LEU 86 - HB3 PRO 426 lone 1 86 - 2 - HG LEU 86 - HB3 PRO 126 lone 1 86 - 2 - QB ARG 48 - HB2 PRO 109 lone 1 99 - 1 - HB3 GLU 53 - HB2 PRO 409 lone 1 100 - 1 - HB3 GLU 53 - HB2 PRO 109 lone 1 100 - 1 - HB3 GLU 53 - HB3 PRO 426 lone 1 98 - 1 - HB3 GLU 53 - HB3 PRO 126 lone 1 98 - 1 - HG2 ARG 78 - HB3 PRO 426 lone 1 76 - 1 - HG2 ARG 78 - HB3 PRO 126 lone 1 76 - 1 - HB2 ARG 108 - HB3 PRO 126 lone 1 64 - 1 - HB2 ARG 108 - HB3 PRO 426 lone 1 64 - 1 - HB3 ARG 124 - HB3 PRO 126 lone 1 95 - 1 - HG LEU 84 - HB3 PRO 126 lone 0 56 - 1 - HG LEU 84 - HB3 PRO 426 lone 0 56 - 1 - Peak 3691 from c13no.peaks (4.17, 1.89, 32.18 ppm; 4.99 A): 8 out of 14 assignments used, quality = 0.75: HA GLU 76 + HB3 PRO 409 OK 19 65 - 30 - 3.0/1014=8, 5.1/2696=7, 5.3/2692=6, 3692/1.8=4...(9) HA GLU 76 + HB3 PRO 109 OK 19 65 - 30 - 3.0/1014=8, 5.1/2696=7, 5.3/2692=5, 3692/1.8=4...(9) HA PRO 98 + HB3 PRO 409 OK 16 100 - 16 - 3692/1.8=4, 3433/3.0=4, 1082/2.3=1, ~3598=1 HA PRO 98 + HB3 PRO 109 OK 16 100 - 16 - 3692/1.8=4, 3433/3.0=4, 1082/2.3=1, ~3598=1 HA LEU 118 + HB3 PRO 409 OK 15 68 - 22 - 3.8/3685=5, 3692/1.8=4, 3.8/3685=3, ~3680=2...(10) HA LEU 118 + HB3 PRO 109 OK 15 68 - 22 - 3.8/3685=5, 3692/1.8=4, 3.8/3685=3, ~3680=2...(10) HA LEU 86 + HB3 PRO 109 OK 14 73 - 19 - 3692/1.8=4, ~382=3, ~1094=2, 3.6/3685=2...(6) HA LEU 86 + HB3 PRO 409 OK 13 73 - 17 - 3692/1.8=4, ~382=2, ~1094=2, 3.6/3685=2...(6) HA ARG 103 - HB3 PRO 409 lone 8 90 - 9 - 3.6/3701=3, 3692/1.8=3 HA ARG 103 - HB3 PRO 109 lone 8 90 - 8 - 3.6/3701=3, 3692/1.8=3 HA GLU 99 - HB3 PRO 409 lone 4 92 - 5 - 3692/1.8=1 HA GLU 99 - HB3 PRO 109 lone 4 92 - 4 - 3692/1.8=1 HA PHE 50 - HB3 PRO 409 lone 3 71 - 4 - HA PHE 50 - HB3 PRO 109 lone 3 71 - 4 - Peak 3692 from c13no.peaks (4.17, 1.99, 32.18 ppm; 3.77 A): 8 out of 24 assignments used, quality = 0.63: HA LEU 86 + HB2 PRO 109 OK 13 87 - 14 - 3.0/1094=2, 3691/1.8=2, ~382=1, 2.9/3690=1...(7) HA GLU 76 + HB2 PRO 409 OK 12 81 - 16 - ~1014=4, 3691/1.8=3, 5.1/249=1, 3.0/1010=1 HA GLU 76 + HB2 PRO 109 OK 12 81 - 15 - ~1014=4, 3691/1.8=3, 5.1/249=1, 3.0/1010=1 HA LEU 86 + HB2 PRO 409 OK 12 87 - 14 - 3.0/1094=2, 3691/1.8=2, 2.9/3690=1, ~382=1...(7) HA PRO 98 + HB2 PRO 409 OK 12 97 - 12 - 3433/3.0=2, 3691/1.8=2, 404=2, 2.3/408=1 HA PRO 98 + HB2 PRO 109 OK 11 97 - 12 - 3691/1.8=2, 3433/3.0=2, 404=2, 2.3/408=1 HA LEU 118 + HB2 PRO 409 OK 11 83 - 14 - 3.8/3689=3, 3691/1.8=2, 3.8/3689=2, 3.0/477=2 HA LEU 118 + HB2 PRO 109 OK 11 83 - 13 - 3.8/3689=3, 3691/1.8=2, 3.8/3689=2, 3.0/477=2 HA ARG 103 - HB2 PRO 409 lone 8 97 - 8 - 3.6/3704=2, 6.8/4085=2, 3691/1.8=1 HA ARG 103 - HB2 PRO 109 lone 8 97 - 8 - 3.6/3704=2, 6.8/4085=2, 3691/1.8=1 HA PRO 98 - HB3 PRO 426 lone 3 93 - 4 - HA PRO 98 - HB3 PRO 126 lone 3 93 - 3 - HA GLU 99 - HB3 PRO 426 lone 3 76 - 4 - HA GLU 99 - HB2 PRO 409 lone 3 81 - 4 - HA GLU 99 - HB2 PRO 109 lone 3 81 - 4 - HA GLU 99 - HB3 PRO 126 lone 3 76 - 4 - HA LEU 86 - HB3 PRO 426 lone 3 82 - 4 - HA LEU 86 - HB3 PRO 126 lone 3 82 - 3 - HA ARG 103 - HB3 PRO 426 lone 2 94 - 2 - HA ARG 103 - HB3 PRO 126 lone 2 94 - 2 - HA GLU 76 - HB3 PRO 426 lone 2 76 - 3 - HA GLU 76 - HB3 PRO 126 lone 2 76 - 3 - HA LEU 118 - HB3 PRO 426 lone 1 78 - 1 - HA LEU 118 - HB3 PRO 126 lone 1 78 - 1 - Peak 3693 from c13no.peaks (8.93, 4.46, 62.99 ppm; 3.30 A): 4 out of 4 assignments used, quality = 0.94: H GLY 110 + HA PRO 109 OK 81 97 - 84 - 3.6=79, 3.0/3711=7, 4.6/553=4, 5.0/473=2...(9) H GLY 110 + HA PRO 409 OK 48 97 - 50 - 560=14, 3.0/3711=6, 3.9/1018=4, 4.6/553=4...(18) H GLU 113 + HA PRO 109 OK 23 100 - 23 - 3694/2.3=2, 6.1/3856=2, 545/7.9=2, 3695/2.3=2...(9) H GLU 113 + HA PRO 409 OK 22 100 - 22 - 3694/2.3=3, 6.1/3856=2, 3718/5.3=2, 3695/2.3=2...(10) Peak 3694 from c13no.peaks (8.94, 1.89, 32.18 ppm; 4.99 A): 3 out of 6 assignments used, quality = 0.97: H GLY 110 + HB3 PRO 109 OK 85 85 - 100 - 3.9=100 H GLY 110 + HB3 PRO 409 OK 56 85 - 66 - 3693/2.3=13, 3.6/1018=10, 3695/1.8=9, ~3711=8...(20) H GLU 113 + HB3 PRO 409 OK 47 98 - 48 - 3693/2.3=6, 3695/1.8=5, 545/8.7=5, 8.0/3686=4...(18) H GLU 113 - HB3 PRO 109 OK 44 98 - 45 - 3693/2.3=6, 3695/1.8=5, 8.0/3686=4, 545/8.9=4...(17) H VAL 88 - HB3 PRO 409 lone 7 78 - 9 - 3.0/3139=1, 6.6/3691=1, 3.9/3685=1 H VAL 88 - HB3 PRO 109 lone 7 78 - 9 - 6.6/3691=1, 3.0/3139=1, 3.9/3685=1 Peak 3695 from c13no.peaks (8.93, 1.99, 32.18 ppm; 5.09 A): 2 out of 8 assignments used, quality = 0.99: H GLY 110 + HB2 PRO 109 OK 97 97 - 100 - 3.9=100 H GLY 110 + HB2 PRO 409 OK 66 97 - 68 - 560/2.3=14, 3694/1.8=9, 5.6/478=9, ~3711=9...(18) H GLU 113 - HB2 PRO 409 OK 41 100 - 41 - 3694/1.8=8, 3693/2.3=6, 545/8.7=5, 3718/5.5=5...(14) H GLU 113 - HB2 PRO 109 OK 38 100 - 38 - 3694/1.8=7, 3693/2.3=6, 3718/5.1=5, 545/8.9=5...(13) H GLU 113 - HB3 PRO 126 OK 13 98 - 13 - 3499/7.1=5, 543/6.5=2, 544/3.9=1, 1268/2.2=1 H GLU 113 - HB3 PRO 426 OK 12 98 - 13 - 3499/7.5=4, 543/6.7=2, 544/3.9=1, 1268/2.2=1 H GLY 110 - HB3 PRO 126 lone 7 93 - 8 - 3499/7.1=2 H GLY 110 - HB3 PRO 426 lone 7 93 - 8 - 3499/7.5=2 Peak 3698 from c13no.peaks (7.97, 1.75, 28.28 ppm; 4.92 A): 6 out of 14 assignments used, quality = 0.95: H ALA 115 + HG3 PRO 409 OK 53 78 - 68 - ~1686=11, ~3686=9, 3703/2.3=9, 573/3.8=8...(18) H ALA 115 + HG3 PRO 109 OK 52 78 - 67 - ~1686=11, ~3686=9, 3703/2.3=9, 573/3.8=8...(18) H ARG 70 + HG3 PRO 409 OK 33 99 - 33 - 2.9/3684=5, 197/2.3=4, 3701/2.3=4, 3704/2.3=4...(13) H ARG 70 + HG3 PRO 109 OK 32 99 - 32 - 2.9/3684=4, 197/2.3=4, 3701/2.3=3, 3704/2.3=3...(13) H VAL 104 + HG3 PRO 409 OK 28 100 - 28 - 738/2.3=5, ~3597=5, 3701/2.3=3, 3704/2.3=3...(9) H VAL 104 + HG3 PRO 109 OK 27 100 - 27 - 738/2.3=5, ~3597=4, 3703/2.3=3, 3704/2.3=3...(8) H GLU 41 - HG3 PRO 409 OK 25 99 - 25 - 3.0/3682=3, 3701/2.3=3, 3704/2.3=3, 738/2.3=3...(10) H GLU 41 - HG3 PRO 109 OK 24 99 - 24 - 3.0/3682=3, 3703/2.3=3, 3704/2.3=3, 738/2.3=2...(10) H LEU 73 - HG3 PRO 409 OK 18 76 - 24 - 319/2.3=6, 318/5.7=3, 3699/1.8=2, 3653/8.4=2...(8) H LEU 73 - HG3 PRO 109 OK 18 76 - 23 - 319/2.3=6, 318/5.7=3, 3699/1.8=2, 3653/8.6=2...(8) H GLY 121 - HG3 PRO 409 lone 6 100 - 6 - H GLY 121 - HG3 PRO 109 lone 6 100 - 6 - H GLY 128 - HG3 PRO 409 lone 2 60 - 3 - H GLY 128 - HG3 PRO 109 lone 2 60 - 3 - Peak 3699 from c13no.peaks (7.98, 2.10, 28.28 ppm; 4.42 A): 9 out of 36 assignments used, quality = 0.92: H VAL 104 + HG3 PRO 98 OK 28 93 - 31 - 735/1.8=4, 3576/2.3=3, 739/3.8=3, 2.9/3595=2...(15) H VAL 104 + HG3 PRO 398 OK 27 93 - 29 - 735/1.8=4, 3576/2.3=3, 2.9/3595=3, 739/3.8=3...(13) H VAL 104 + HG3 PRO 397 OK 26 95 - 27 - 725/6.7=4, 2.9/3595=2, 729/2.3=2, 724/2.3=2...(9) H VAL 104 + HG2 PRO 409 OK 25 97 - 26 - 738/2.3=5, ~3597=4, 3698/1.8=3, 2.9/3595=3...(9) H VAL 104 + HG3 PRO 97 OK 25 95 - 26 - 725/6.5=4, 2.9/3595=2, 729/2.3=2, 724/2.3=2...(9) H VAL 104 + HG2 PRO 109 OK 24 97 - 25 - 738/2.3=5, ~3597=3, 3698/1.8=3, 3704/2.3=2...(9) H ARG 70 + HG2 PRO 409 OK 22 92 - 24 - 197/2.3=4, 3698/1.8=3, ~3684=3, 3704/2.3=3...(10) H ARG 70 + HG2 PRO 109 OK 21 92 - 23 - 197/2.3=4, 3698/1.8=3, ~3684=3, 3704/2.3=2...(10) H LEU 73 + HG2 PRO 409 OK 19 92 - 20 - 319/2.3=6, 318/5.7=3, 3698/1.8=2, 3653/8.4=1...(7) H GLU 41 - HG2 PRO 409 OK 18 93 - 20 - 3698/1.8=2, 738/2.3=2, 3703/2.3=2, ~3682=2...(10) H LEU 73 - HG2 PRO 109 OK 18 92 - 20 - 319/2.3=6, 318/5.7=3, 3698/1.8=2, 3653/8.6=1...(7) H GLU 41 - HG2 PRO 109 OK 18 93 - 19 - 3698/1.8=2, 738/2.3=2, 3703/2.3=2, ~3682=2...(10) H LEU 73 - HG3 PRO 397 OK 10 90 - 11 - ~3389=2, ~1110=1, 3.0/3402=1, ~3397=1...(6) H LEU 73 - HG3 PRO 97 poor 10 90 - 11 - ~3389=2, ~1110=1, ~3397=1, 3.0/3402=1...(6) H GLU 41 - HG3 PRO 98 poor 9 89 - 10 - 1560/2.3=1, 735/1.8=1, 3.7/1535=1 H GLU 41 - HG3 PRO 398 lone 9 89 - 10 - 1560/2.3=1, 3.7/1535=1, 735/1.8=1 H ARG 124 - HG3 PRO 397 poor 8 69 - 12 - 1330/3.8=10 H ARG 124 - HG3 PRO 97 poor 8 69 - 11 - 1330/3.8=9 H GLU 41 - HG3 PRO 397 lone 7 92 - 8 - H ARG 124 - HG3 PRO 398 poor 7 67 - 11 - 1330/4.6=8 H GLU 41 - HG3 PRO 97 lone 7 92 - 8 - H ARG 124 - HG3 PRO 98 poor 7 67 - 10 - 1330/4.6=7 H GLY 121 - HG2 PRO 409 lone 5 97 - 5 - H GLY 121 - HG2 PRO 109 lone 5 97 - 5 - H GLY 121 - HG3 PRO 397 lone 4 95 - 4 - H GLY 121 - HG3 PRO 97 lone 4 95 - 4 - H LEU 73 - HG3 PRO 98 lone 4 88 - 4 - H LEU 73 - HG3 PRO 398 lone 3 88 - 4 - H ARG 70 - HG3 PRO 397 lone 3 90 - 4 - H ARG 70 - HG3 PRO 97 lone 3 90 - 3 - H GLY 121 - HG3 PRO 98 lone 3 93 - 3 - H ARG 70 - HG3 PRO 98 lone 2 88 - 3 - H ARG 70 - HG3 PRO 398 lone 2 88 - 3 - H ARG 124 - HG2 PRO 409 lone 2 71 - 3 - H GLY 121 - HG3 PRO 398 lone 2 93 - 2 - H ARG 124 - HG2 PRO 109 lone 2 71 - 3 - Peak 3700 from c13no.peaks (7.46, 1.89, 32.18 ppm; 4.95 A): 4 out of 6 assignments used, quality = 0.98: H SER 111 + HB3 PRO 109 OK 77 100 - 77 - 6.8=38, 553/2.3=16, 538/3.9=14, 3702/1.8=9...(21) H SER 111 + HB3 PRO 409 OK 76 100 - 76 - 553/2.3=15, 538/4.3=13, 1261=11, 3702/1.8=9...(25) H GLN 107 + HB3 PRO 109 OK 49 100 - 49 - 529/3.0=16, 491/7.1=7, ~3616=7, 3702/1.8=7...(11) H GLN 107 + HB3 PRO 409 OK 46 100 - 46 - 529/3.0=14, 3702/1.8=7, 3707/3.0=6, ~3616=5...(12) HE21 GLN 107 - HB3 PRO 409 poor 10 65 - 15 - 3708/3.0=3, 3707/3.0=2, 3702/1.8=2, 508/6.0=1...(8) HE21 GLN 107 - HB3 PRO 109 poor 9 65 - 14 - 3708/3.0=3, 3707/3.0=2, 487/7.1=2, 508/6.0=2...(7) Peak 3701 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 5 out of 12 assignments used, quality = 0.93: H ALA 115 + HB3 PRO 409 OK 62 95 - 65 - 2.9/3686=13, 573/2.3=11, ~1686=8, 3704/1.8=7...(20) H ALA 115 + HB3 PRO 109 OK 61 95 - 65 - 2.9/3686=13, 573/2.3=11, ~1686=7, 3704/1.8=7...(20) H ARG 70 + HB3 PRO 409 OK 25 100 - 24 - 3704/1.8=4, 197/3.0=4, 3698/2.3=3, ~3684=2...(12) H ARG 70 + HB3 PRO 109 OK 24 100 - 23 - 3704/1.8=4, 197/3.0=3, 3698/2.3=3, ~3684=2...(12) H VAL 104 + HB3 PRO 409 OK 23 99 - 23 - 738/3.0=4, 3704/1.8=3, ~3597=3, 3698/2.3=3...(8) H VAL 104 - HB3 PRO 109 OK 22 99 - 22 - 738/3.0=4, 3704/1.8=3, ~3597=3, 3698/2.3=2...(8) H GLU 41 - HB3 PRO 409 OK 21 100 - 21 - 3.0/3687=3, 118/2.3=3, 3704/1.8=3, 3698/2.3=2...(10) H GLU 41 - HB3 PRO 109 OK 21 100 - 21 - 3.0/3687=3, 3704/1.8=3, 118/2.3=3, 3698/2.3=2...(10) H GLY 121 - HB3 PRO 409 lone 5 99 - 5 - H GLY 121 - HB3 PRO 109 lone 5 99 - 5 - H GLY 128 - HB3 PRO 109 lone 3 83 - 3 - H GLY 128 - HB3 PRO 409 lone 3 83 - 3 - Peak 3702 from c13no.peaks (7.46, 1.99, 32.18 ppm; 4.94 A): 4 out of 12 assignments used, quality = 0.98: H SER 111 + HB2 PRO 109 OK 74 100 - 74 - 6.8=38, 553/2.3=16, 538/3.9=14, 3700/1.8=11...(18) H SER 111 + HB2 PRO 409 OK 68 100 - 69 - 553/2.3=15, 538/4.3=13, 3700/1.8=11, 3717/5.5=7...(23) H GLN 107 + HB2 PRO 109 OK 54 100 - 54 - 529/3.0=16, 491/7.1=7, 3700/1.8=7, ~3616=7...(13) H GLN 107 + HB2 PRO 409 OK 53 100 - 53 - 529/3.0=14, 3700/1.8=7, 1234=6, 3707/3.0=5...(15) HE21 GLN 107 - HB2 PRO 409 OK 13 65 - 19 - 3708/3.0=3, 3707/3.0=2, 6.7/1234=2, 4.0/1061=2...(10) HE21 GLN 107 - HB2 PRO 109 OK 12 65 - 18 - 3708/3.0=3, 6.7/1234=2, 3707/3.0=2, 1.7/1243=2...(9) HE21 GLN 107 - HB3 PRO 426 poor 9 61 - 15 - ~1241=4, 1237/1.8=3, 1.7/1243=2, 1238=1...(6) HE21 GLN 107 - HB3 PRO 126 poor 9 61 - 15 - ~1241=4, 1237/1.8=3, 1.7/1243=2, 1238=2...(6) H GLN 107 - HB3 PRO 126 lone 8 98 - 8 - 1233/1.8=1 H GLN 107 - HB3 PRO 426 lone 8 98 - 8 - 1233/1.8=1 H SER 111 - HB3 PRO 426 lone 5 97 - 5 - H SER 111 - HB3 PRO 126 lone 5 97 - 5 - Peak 3703 from c13no.peaks (7.96, 1.89, 32.18 ppm; 4.43 A): 5 out of 12 assignments used, quality = 0.93: H ALA 115 + HB3 PRO 409 OK 62 95 - 65 - 2.9/3686=13, 573/2.3=11, ~1686=8, 3704/1.8=7...(20) H ALA 115 + HB3 PRO 109 OK 61 95 - 65 - 2.9/3686=13, 573/2.3=11, ~1686=7, 3704/1.8=7...(20) H ARG 70 + HB3 PRO 409 OK 25 100 - 24 - 3704/1.8=4, 197/3.0=4, 3698/2.3=3, ~3684=2...(12) H ARG 70 + HB3 PRO 109 OK 24 100 - 23 - 3704/1.8=4, 197/3.0=3, 3698/2.3=3, ~3684=2...(12) H VAL 104 + HB3 PRO 409 OK 23 99 - 23 - 738/3.0=4, 3704/1.8=3, ~3597=3, 3698/2.3=3...(8) H VAL 104 - HB3 PRO 109 OK 22 99 - 22 - 738/3.0=4, 3704/1.8=3, ~3597=3, 3698/2.3=2...(8) H GLU 41 - HB3 PRO 409 OK 21 100 - 21 - 3.0/3687=3, 118/2.3=3, 3704/1.8=3, 3698/2.3=2...(10) H GLU 41 - HB3 PRO 109 OK 21 100 - 21 - 3.0/3687=3, 3704/1.8=3, 118/2.3=3, 3698/2.3=2...(10) H GLY 121 - HB3 PRO 409 lone 5 99 - 5 - H GLY 121 - HB3 PRO 109 lone 5 99 - 5 - H GLY 128 - HB3 PRO 109 lone 3 83 - 3 - H GLY 128 - HB3 PRO 409 lone 3 83 - 3 - Peak 3704 from c13no.peaks (7.96, 1.99, 32.18 ppm; 3.67 A): 10 out of 24 assignments used, quality = 0.94: H ALA 115 + HB2 PRO 409 OK 46 95 - 49 - 573/2.3=8, 2.9/1684=6, 3703/1.8=6, ~3686=6...(17) H ALA 115 + HB2 PRO 109 OK 46 95 - 48 - 573/2.3=7, 2.9/1684=6, 3703/1.8=6, ~3686=6...(18) H ARG 70 + HB2 PRO 409 OK 22 100 - 22 - 989=3, 197/3.0=3, 3701/1.8=2, 3698/2.3=2...(9) H ARG 70 + HB2 PRO 109 OK 22 100 - 21 - 989=3, 197/3.0=3, 3701/1.8=2, 3698/2.3=2...(9) H VAL 104 + HB2 PRO 409 OK 21 99 - 21 - 4.7/4085=3, 738/3.0=3, 3703/1.8=2, ~3597=2...(9) H VAL 104 + HB2 PRO 109 OK 20 99 - 20 - 4.7/4085=3, 738/3.0=3, 3703/1.8=2, ~3597=2...(9) H GLY 128 + HB3 PRO 126 OK 19 78 - 25 - 6.5=18, 3152/1.8=5, ~582=1, ~1066=1 H GLU 41 + HB2 PRO 409 OK 16 100 - 16 - 118/2.3=2, 3703/1.8=2, 3698/2.3=1, 3.0/475=1...(8) H GLU 41 + HB2 PRO 109 OK 16 100 - 16 - 118/2.3=2, 3701/1.8=2, 3.0/475=1, 3698/2.3=1...(8) H GLU 41 + HB3 PRO 426 OK 10 98 - 10 - 734/1.8=2, 4.0/3690=1, ~22=1, 3.0/475=1 H GLU 41 - HB3 PRO 126 poor 10 98 - 10 - 3152/1.8=2, 4.0/3690=1, ~22=1 H VAL 104 - HB3 PRO 426 lone 6 97 - 7 - H VAL 104 - HB3 PRO 126 lone 6 97 - 6 - H GLY 128 - HB3 PRO 426 lone 6 78 - 8 - 6.8/1058=2, 3152/1.8=1, 6.5/1061=1 H GLY 121 - HB2 PRO 409 lone 3 99 - 3 - H GLY 121 - HB2 PRO 109 lone 3 99 - 3 - H ALA 115 - HB3 PRO 426 lone 3 90 - 3 - H ALA 115 - HB3 PRO 126 lone 3 90 - 3 - H GLY 128 - HB2 PRO 409 lone 2 83 - 2 - H GLY 128 - HB2 PRO 109 lone 2 83 - 2 - H ARG 70 - HB3 PRO 426 lone 1 98 - 1 - H ARG 70 - HB3 PRO 126 lone 1 98 - 1 - H GLY 121 - HB3 PRO 426 lone 1 97 - 1 - H GLY 121 - HB3 PRO 126 lone 1 97 - 1 - Peak 3706 from c13no.peaks (8.02, 3.66, 50.60 ppm; 4.56 A): 2 out of 12 assignments used, quality = 0.95: H ARG 108 + HD2 PRO 109 OK 89 100 - 89 - 4.8=85, 1247/2.3=5, 491/7.9=4, 3.9/3669=4...(8) H ARG 108 + HD2 PRO 409 OK 58 100 - 58 - 501=11, 4.8/3678=10, 3709/1.8=8, 5.9/474=6...(20) H ARG 78 - HD2 PRO 409 OK 19 98 - 19 - 1026/4.4=3, 3709/1.8=2, 4.0/3675=2, 6.1/2812=2...(8) H LEU 73 - HD2 PRO 409 OK 19 68 - 27 - 319/1.8=5, 318/3.8=3, 5.8/3679=3, 4.7/1924=3...(10) H ARG 78 - HD2 PRO 109 OK 18 98 - 19 - 1026/4.4=3, 3709/1.8=2, 4.0/3675=2, 6.1/2812=2...(8) H LEU 73 - HD2 PRO 109 OK 18 68 - 27 - 319/1.8=5, 318/3.8=3, 5.8/3679=3, 4.7/1924=3...(10) H LEU 84 - HD2 PRO 409 OK 12 57 - 21 - 4.1/312=3, 4.1/696=3, 5.0/692=2, 5.0/691=2...(8) H LEU 84 - HD2 PRO 109 OK 12 57 - 21 - 4.1/312=3, 4.1/696=3, 5.0/692=2, 5.0/691=2...(8) H ARG 124 - HD2 PRO 409 lone 5 90 - 6 - 1339/4.5=1 H ARG 124 - HD2 PRO 109 lone 5 90 - 5 - 1339/4.8=1 H CYS 49 - HD2 PRO 409 lone 4 97 - 4 - H CYS 49 - HD2 PRO 109 lone 4 97 - 4 - Peak 3707 from c13no.peaks (7.47, 3.66, 50.60 ppm; 5.50 A): 4 out of 6 assignments used, quality = 0.99: H GLN 107 + HD2 PRO 109 OK 76 100 - 76 - 7.9=33, 529/1.8=20, 491/4.8=17, ~3616=11...(16) H SER 111 + HD2 PRO 409 OK 70 95 - 74 - 553/3.6=14, 3700/3.0=11, 538/5.6=10, 3702/3.0=8...(23) H SER 111 + HD2 PRO 109 OK 69 95 - 73 - 8.6=26, 553/3.6=14, 3700/3.0=11, 538/5.6=10...(19) H GLN 107 + HD2 PRO 409 OK 67 100 - 67 - 529/1.8=18, 491/4.8=13, ~3616=9, 4.6/501=8...(18) HE21 GLN 107 - HD2 PRO 409 OK 28 85 - 34 - 6.5/501=5, 3708/1.8=4, 508/6.8=4, 508/3.8=4...(13) HE21 GLN 107 - HD2 PRO 109 OK 26 85 - 31 - 6.5/501=8, 508/6.8=5, 508/3.8=4, 3708/1.8=4...(10) Peak 3708 from c13no.peaks (7.47, 3.60, 50.60 ppm; 5.50 A): 4 out of 6 assignments used, quality = 0.99: H GLN 107 + HD3 PRO 109 OK 73 100 - 73 - 7.9=33, 491/4.8=17, 3.2/3616=11, 3707/1.8=9...(17) H GLN 107 + HD3 PRO 409 OK 70 100 - 70 - 529=18, 491/4.8=13, 3.2/3616=9, 3707/1.8=8...(21) H SER 111 + HD3 PRO 109 OK 68 95 - 72 - 8.6=26, 553/3.6=14, 3700/3.0=11, 538/5.6=10...(17) H SER 111 + HD3 PRO 409 OK 67 95 - 71 - 553/3.6=14, 3700/3.0=11, 538/5.6=10, 3707/1.8=9...(20) HE21 GLN 107 - HD3 PRO 409 OK 35 85 - 41 - 6.7/529=8, 4.0/3616=8, 6.5/3709=5, 508/6.8=4...(13) HE21 GLN 107 - HD3 PRO 109 OK 33 85 - 39 - 4.0/3616=10, 6.7/529=9, 508/6.8=5, 508/3.8=4...(11) Peak 3709 from c13no.peaks (8.02, 3.60, 50.60 ppm; 4.83 A): 2 out of 12 assignments used, quality = 1.00: H ARG 108 + HD3 PRO 109 OK 100 100 - 100 - 4.8=100 H ARG 108 + HD3 PRO 409 OK 61 100 - 61 - 501/1.8=13, 4.8/3678=11, 4.6/529=10, 4.0/3616=6...(19) H LEU 73 - HD3 PRO 409 OK 24 68 - 35 - 319=7, 4.6/314=5, 318/3.8=4, 5.8/3673=3...(13) H LEU 73 - HD3 PRO 109 OK 23 68 - 34 - 319=7, 4.6/314=5, 318/3.8=3, 5.8/3673=3...(13) H ARG 78 - HD3 PRO 409 OK 18 98 - 18 - 1026/4.4=3, 3706/1.8=3, 4.0/3670=2, 4.0/3670=2...(7) H ARG 78 - HD3 PRO 109 OK 18 98 - 18 - 1026/4.4=3, 3706/1.8=3, 4.0/3670=2, 4.0/3670=2...(7) H ARG 124 - HD3 PRO 409 lone 6 90 - 7 - 1339/4.5=1 H LEU 84 - HD3 PRO 409 poor 6 57 - 10 - 3706/1.8=2, 3.6/3678=2, 4.5/2996=2 H LEU 84 - HD3 PRO 109 poor 6 57 - 10 - 3706/1.8=2, 3.6/3678=2, 4.5/2996=2 H ARG 124 - HD3 PRO 109 lone 6 90 - 6 - 1339/4.8=1 H CYS 49 - HD3 PRO 409 lone 5 97 - 5 - H CYS 49 - HD3 PRO 109 lone 5 97 - 5 - Peak 3711 from c13no.peaks (4.46, 3.82, 45.43 ppm; 4.17 A): 4 out of 12 assignments used, quality = 0.88: HA PRO 109 + HA3 GLY 110 OK 67 100 - 67 - 5.3=48, 560/3.0=18, 553/3.5=9, 2.3/4077=4...(8) HA PRO 109 + HA3 GLY 410 OK 55 100 - 56 - 560/2.9=11, 553/3.6=9, 3.6/3718=8, 1018/5.5=5...(19) HA GLU 41 + HA3 GLY 410 OK 11 99 - 11 - 560/2.9=2, 553/3.6=2, 3687/5.5=1, 3682/6.2=1 HA GLU 41 + HA3 GLY 110 OK 11 99 - 11 - 560/3.0=2, 553/3.5=2, 3687/5.1=2, 3682/6.0=1 HA SER 79 - HA3 GLY 410 lone 5 95 - 6 - HA SER 79 - HA3 GLY 110 lone 5 95 - 5 - HB2 SER 79 - HA3 GLY 410 lone 5 95 - 5 - HB2 SER 79 - HA3 GLY 110 lone 5 95 - 5 - HA PRO 126 - HA3 GLY 110 lone 2 81 - 3 - HA PRO 126 - HA3 GLY 410 lone 2 81 - 3 - HA PHE 47 - HA3 GLY 410 lone 1 60 - 2 - HA PHE 47 - HA3 GLY 110 lone 1 60 - 2 - Peak 3712 from c13no.peaks (2.10, 3.82, 45.43 ppm; 5.31 A): 6 out of 32 assignments used, quality = 1.00: HG2 PRO 109 + HA3 GLY 110 OK 79 98 - 81 - 6.0=71, 3.8/3711=15, 1254/3.0=5, ~1256=5...(8) HB2 PRO 112 + HA3 GLY 410 OK 76 100 - 76 - 3.9/3718=8, 1.8/3714=6, 7.1/3717=6, 3810/2.9=6...(35) HB2 PRO 112 + HA3 GLY 110 OK 66 100 - 66 - 3.9/3718=7, 1.8/3714=5, 3810/3.0=5, 7.2/3722=5...(27) QB GLU 114 + HA3 GLY 410 OK 59 89 - 67 - 3857/3.6=16, 3861/2.9=8, 3856/5.3=8, ~539=6...(26) HG2 PRO 109 + HA3 GLY 410 OK 59 98 - 60 - 3.8/3711=12, 5.0/3718=8, 2.3/3714=6, 6.0/481=6...(19) QB GLU 114 + HA3 GLY 110 OK 56 89 - 63 - 3857/3.5=15, 3861/3.0=8, 3856/5.3=7, ~539=6...(21) QB PRO 75 - HA3 GLY 410 OK 22 99 - 23 - 2696/5.5=8, 249/5.5=2, 8.5/3713=2, 473/5.3=2...(9) QB PRO 75 - HA3 GLY 110 OK 22 99 - 22 - 2696/5.1=8, 249/5.1=3, 473/5.3=2, 8.5/3713=1...(8) QB GLU 85 - HA3 GLY 410 OK 21 68 - 30 - 3041/3.6=9, 3043/2.9=9, ~1252=3, ~1253=3...(6) QB GLU 85 - HA3 GLY 110 OK 20 68 - 29 - 3041/3.5=9, 3043/3.0=9, ~1252=3, ~1253=3 HB2 LEU 118 - HA3 GLY 410 OK 15 73 - 20 - 3.1/3938=3, ~1257=2, ~3910=2, 3.1/3941=2...(10) HB2 LEU 118 - HA3 GLY 110 OK 15 73 - 20 - 3.1/3938=3, ~1257=2, ~3910=2, 3680/6.0=2...(10) QB GLN 105 - HA3 GLY 410 OK 13 100 - 13 - 6.8/3717=2, 4.0/524=1, 3.2/515=1 QB GLN 105 - HA3 GLY 110 OK 12 100 - 12 - 6.8/3717=3, 4.0/524=1, 3.2/515=1 HG3 PRO 97 - HA3 GLY 410 lone 9 100 - 8 - HG3 PRO 97 - HA3 GLY 110 lone 8 100 - 8 - QB GLN 59 - HA3 GLY 410 lone 8 95 - 8 - HB3 PRO 58 - HA3 GLY 410 lone 7 78 - 9 - ~1252=1 HG3 PRO 98 - HA3 GLY 410 lone 7 100 - 7 - QB GLN 59 - HA3 GLY 110 lone 7 95 - 7 - HG3 PRO 98 - HA3 GLY 110 lone 7 100 - 7 - HB3 PRO 58 - HA3 GLY 110 lone 7 78 - 8 - ~1252=1 HG3 PRO 40 - HA3 GLY 410 lone 6 93 - 6 - 6.0/3711=2 HG3 PRO 40 - HA3 GLY 110 lone 5 93 - 6 - 6.0/3711=2 QB GLU 67 - HA3 GLY 410 lone 3 71 - 5 - QB GLU 67 - HA3 GLY 110 lone 3 71 - 4 - HB2 GLU 60 - HA3 GLY 410 lone 3 60 - 5 - HB2 GLU 60 - HA3 GLY 110 lone 3 60 - 5 - QG PRO 126 - HA3 GLY 410 lone 3 60 - 4 - QG PRO 126 - HA3 GLY 110 lone 3 60 - 4 - HB3 PRO 38 - HA3 GLY 410 lone 2 89 - 3 - HB3 PRO 38 - HA3 GLY 110 lone 2 89 - 2 - Peak 3713 from c13no.peaks (0.80, 3.82, 45.43 ppm; 4.69 A): 8 out of 10 assignments used, quality = 0.90: QD1 LEU 89 + HA3 GLY 410 OK 29 93 - 31 - 3194/3.6=10, 3193/5.4=9, 3715/1.8=5, 1258/2.9=4...(7) ?HB3 LEU 73 + HA3 GLY 410 OK 28 98 - 29 - 1264/3.6=7, 3715/1.8=6, 1258/2.9=5, 3737/5.4=5...(6) QD1 LEU 89 + HA3 GLY 110 OK 28 93 - 30 - 3194/3.5=10, 3193/5.3=9, 3715/1.8=5, 1258/3.0=4...(6) ?HB3 LEU 73 + HA3 GLY 110 OK 26 98 - 27 - 1264/3.5=6, 3715/1.8=6, 1258/3.0=5, 3737/5.3=5...(6) HG LEU 73 + HA3 GLY 410 OK 25 97 - 25 - 3715/1.8=5, 1264/3.6=4, 1258/2.9=3, ~3715=3...(8) HG LEU 73 + HA3 GLY 110 OK 23 97 - 24 - 3715/1.8=5, 1264/3.5=3, 1258/3.0=3, ~3715=3...(8) QD2 LEU 93 + HA3 GLY 410 OK 19 100 - 19 - 3715/1.8=4, 1258/2.9=3, 1264/3.6=3, 3276/7.1=2...(7) QD2 LEU 93 + HA3 GLY 110 OK 19 100 - 19 - 3715/1.8=3, 1258/3.0=3, 1264/3.5=3, 3276/7.2=2...(7) QD1 LEU 45 - HA3 GLY 410 lone 8 87 - 8 - 3194/3.6=2, 3193/5.4=2, 3715/1.8=1, 1258/2.9=1 QD1 LEU 45 - HA3 GLY 110 lone 7 87 - 8 - 3194/3.5=2, 3193/5.3=2, 3715/1.8=1, 1258/3.0=1 Peak 3714 from c13no.peaks (1.89, 3.82, 45.43 ppm; 5.50 A): 4 out of 16 assignments used, quality = 1.00: HB3 PRO 109 + HA3 GLY 110 OK 100 100 - 100 - 5.1=100 HB3 PRO 109 + HA3 GLY 410 OK 73 100 - 74 - 2.3/3711=15, ~560=11, 3.9/3718=10, 3700/3.6=10...(19) HB3 PRO 112 + HA3 GLY 410 OK 67 89 - 76 - 1261/3.6=8, 3.9/3718=8, 7.1/3717=6, 3808/2.9=6...(33) HB3 PRO 112 + HA3 GLY 110 OK 60 89 - 67 - 1261/3.5=8, 3.9/3718=7, 7.2/3722=5, 3808/3.0=5...(26) HB3 GLU 113 - HA3 GLY 410 OK 34 65 - 53 - 4.0/3718=8, 1255/2.9=4, ~3820=4, ~1253=4...(29) HB3 GLU 113 - HA3 GLY 110 OK 31 65 - 48 - 4.0/3718=7, 1255/3.0=4, ~1253=4, ~3829=4...(25) QB ALA 61 - HA3 GLY 410 OK 16 100 - 16 - 1261/3.6=2, 1604/7.4=2, 3740/5.8=1, 1603/7.0=1 QB ALA 61 - HA3 GLY 110 OK 15 100 - 15 - 1261/3.5=2, 3740/5.9=1, 1604/8.1=1, 1603/6.9=1 HB2 LYS 80 - HA3 GLY 410 lone 8 87 - 9 - HB2 LYS 80 - HA3 GLY 110 lone 8 87 - 9 - HG LEU 96 - HA3 GLY 410 lone 6 89 - 6 - HG LEU 96 - HA3 GLY 110 lone 5 89 - 6 - HB2 ARG 124 - HA3 GLY 410 lone 4 99 - 4 - HB2 ARG 124 - HA3 GLY 110 lone 4 99 - 4 - HB3 ARG 103 - HA3 GLY 410 lone 4 71 - 5 - HB3 ARG 103 - HA3 GLY 110 lone 4 71 - 5 - Peak 3715 from c13no.peaks (0.80, 4.28, 45.43 ppm; 4.76 A): 8 out of 10 assignments used, quality = 0.91: QD1 LEU 89 + HA2 GLY 410 OK 29 93 - 32 - 3194/3.6=10, 3193/5.4=9, 3713/1.8=5, 1258/2.9=5...(7) ?HB3 LEU 73 + HA2 GLY 410 OK 29 98 - 29 - 1264/3.6=7, 3713/1.8=6, 1258/2.9=5, 3737/5.4=5...(6) QD1 LEU 89 + HA2 GLY 110 OK 28 93 - 30 - 3194/3.5=10, 3193/5.3=9, 3713/1.8=5, 1258/3.0=4...(6) HG LEU 73 + HA2 GLY 410 OK 27 97 - 28 - 3713/1.8=5, 1264/3.6=4, 1258/2.9=3, ~3713=3...(9) ?HB3 LEU 73 + HA2 GLY 110 OK 26 98 - 27 - 1264/3.5=6, 3713/1.8=6, 1258/3.0=5, 3737/5.3=5...(6) HG LEU 73 + HA2 GLY 110 OK 26 97 - 27 - 3713/1.8=4, 1264/3.5=4, 1258/3.0=3, ~3713=3...(9) QD2 LEU 93 + HA2 GLY 410 OK 20 100 - 19 - 3713/1.8=4, 1258/2.9=3, 1264/3.6=3, 3276/7.1=2...(7) QD2 LEU 93 + HA2 GLY 110 OK 19 100 - 19 - 3713/1.8=4, 1258/3.0=3, 1264/3.5=3, 3276/7.2=2...(7) QD1 LEU 45 - HA2 GLY 410 lone 8 87 - 9 - 3194/3.6=2, 3193/5.4=2, 3713/1.8=1, 1258/2.9=1 QD1 LEU 45 - HA2 GLY 110 lone 7 87 - 8 - 3194/3.5=2, 3193/5.3=2, 3713/1.8=1, 1258/3.0=1 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): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HA3 GLY 110 OK 99 99 - 100 - 3.5=100 H SER 111 + HA3 GLY 410 OK 74 99 - 75 - 538/2.9=14, 3719/1.8=12, 551/5.4=8, 3.5/481=7...(30) H GLN 107 - HA3 GLY 110 OK 30 92 - 32 - 528=5, 538/3.0=5, 3719/1.8=4, 529/7.2=4...(11) H GLN 107 - HA3 GLY 410 OK 28 92 - 31 - 528=5, 538/2.9=4, 3719/1.8=4, 529/7.1=3...(11) Peak 3718 from c13no.peaks (8.92, 3.82, 45.43 ppm; 3.59 A): 2 out of 4 assignments used, quality = 1.00: H GLY 110 + HA3 GLY 110 OK 100 100 - 100 - 3.0=100 H GLY 110 + HA3 GLY 410 OK 60 100 - 60 - 538/3.6=9, 3720/1.8=8, 562=8, 3.0/481=7...(22) H GLU 113 - HA3 GLY 410 OK 45 99 - 45 - 537/3.6=6, 3720/1.8=6, 545/5.4=6, 547=3...(21) H GLU 113 - HA3 GLY 110 OK 40 99 - 40 - 537/3.5=6, 545/5.3=6, 3720/1.8=5, 547=3...(15) Peak 3719 from c13no.peaks (7.45, 4.28, 45.43 ppm; 4.24 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HA2 GLY 110 OK 99 99 - 100 - 3.5=100 H SER 111 + HA2 GLY 410 OK 65 99 - 66 - 538/2.9=14, 3717/1.8=12, 551/5.4=8, 3.5/481=7...(24) H GLN 107 - HA2 GLY 110 OK 24 92 - 26 - 3717/1.8=5, 538/3.0=5, 529/7.2=4, 491/8.3=3...(10) H GLN 107 - HA2 GLY 410 OK 23 92 - 25 - 3717/1.8=5, 538/2.9=4, 529/7.1=3, 3700/5.5=2...(10) Peak 3720 from c13no.peaks (8.93, 4.28, 45.43 ppm; 3.67 A): 2 out of 6 assignments used, quality = 0.98: H GLY 110 + HA2 GLY 110 OK 96 96 - 100 - 3.0=100 H GLY 110 + HA2 GLY 410 OK 52 96 - 55 - 538/3.6=9, 3718/1.8=9, 3.0/481=7, 561=7...(16) H GLU 113 - HA2 GLY 410 OK 38 100 - 38 - 3718/1.8=7, 537/3.6=6, 545/5.4=6, 550/5.8=3...(16) H GLU 113 - HA2 GLY 110 OK 32 100 - 32 - 545/5.3=6, 3718/1.8=6, 537/3.5=6, 550/5.9=3...(12) H VAL 88 - HA2 GLY 410 lone 3 60 - 6 - H VAL 88 - HA2 GLY 110 lone 2 60 - 4 - Peak 3721 from c13no.peaks (4.31, 3.99, 64.83 ppm; 3.30 A): 2 out of 16 assignments used, quality = 1.00: HB2 SER 111 + HB3 SER 111 OK 100 100 - 100 - 1.8=100 HB2 SER 111 + HB3 SER 411 OK 57 100 - 57 - 3727=10, 2.9/3723=10, 3726/3.0=9, ~3726=6...(20) HA2 GLY 110 - HB3 SER 111 OK 29 60 - 48 - 5.9=18, 1.8/3722=10, 3.5/557=5, ~3728=4...(13) HA2 GLY 110 - HB3 SER 411 OK 25 60 - 41 - 1.8/3722=8, 5.3/3723=5, 3.5/3724=4, 3.0/3725=4...(17) HA ARG 108 - HB3 SER 411 OK 16 99 - 17 - 554/4.0=2, 3.0/500=1, 3.4/3632=1, 6.7/3725=1...(6) HA ARG 108 - HB3 SER 111 OK 16 99 - 16 - 554/4.0=2, 3.0/500=1, 6.7/3725=1, 3729/2.9=1...(6) HA GLN 107 - HB3 SER 411 lone 8 87 - 9 - 2.9/3724=2, 3.6/500=1, ~3735=1, 554/4.0=1 HA GLN 107 - HB3 SER 111 lone 8 87 - 9 - 2.9/3724=2, 3.6/500=1, ~3735=1 HA ALA 61 - HB3 SER 411 lone 6 99 - 6 - ~3740=1 HA ALA 61 - HB3 SER 111 lone 6 99 - 6 - HA LEU 122 - HB3 SER 411 lone 3 100 - 3 - HA LEU 122 - HB3 SER 111 lone 3 100 - 3 - HA ARG 123 - HB3 SER 411 lone 2 89 - 2 - HA ARG 123 - HB3 SER 111 lone 2 89 - 2 - HB THR 56 - HB3 SER 411 lone 1 85 - 1 - HB THR 56 - HB3 SER 111 lone 1 85 - 1 - Peak 3722 from c13no.peaks (3.84, 3.99, 64.83 ppm; 3.88 A): 2 out of 20 assignments used, quality = 0.66: HA3 GLY 110 + HB3 SER 111 OK 45 76 - 59 - 5.9=29, 3728/1.8=8, 3.5/557=7, ~559=6...(14) HA3 GLY 110 + HB3 SER 411 OK 38 76 - 50 - 5.3/3723=7, 3728/1.8=7, 3.5/3724=6, 3.0/3725=5...(17) QA GLY 128 - HB3 SER 111 lone 6 100 - 6 - 3499/7.4=2, 3728/1.8=1 QA GLY 128 - HB3 SER 411 lone 6 100 - 6 - 3499/7.9=2, 3728/1.8=1 HA ARG 48 - HB3 SER 411 lone 4 99 - 4 - HA ARG 48 - HB3 SER 111 lone 4 99 - 4 - HA GLU 81 - HB3 SER 111 lone 4 98 - 4 - HA GLU 81 - HB3 SER 411 lone 3 98 - 3 - HD2 PRO 97 - HB3 SER 411 lone 2 73 - 2 - HD2 PRO 97 - HB3 SER 111 lone 2 73 - 2 - HD3 PRO 98 - HB3 SER 411 lone 2 99 - 2 - HD3 PRO 98 - HB3 SER 111 lone 2 99 - 2 - HD3 PRO 58 - HB3 SER 411 lone 1 65 - 2 - HD3 PRO 58 - HB3 SER 111 lone 1 65 - 2 - HD2 PRO 126 - HB3 SER 111 lone 1 83 - 1 - HD2 PRO 126 - HB3 SER 411 lone 1 83 - 1 - HD2 PRO 40 - HB3 SER 411 lone 1 100 - 1 - HD2 PRO 40 - HB3 SER 111 lone 1 100 - 1 - HA GLU 54 - HB3 SER 111 lone 1 97 - 1 - HA GLU 54 - HB3 SER 411 lone 1 97 - 1 - Peak 3723 from c13no.peaks (5.02, 3.99, 64.83 ppm; 3.77 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HB3 SER 111 OK 100 100 - 100 - 2.9=100 HA SER 111 + HB3 SER 411 OK 77 100 - 77 - 3726/1.8=15, 3731=10, 551/4.0=9, 3765/4.8=8...(32) Peak 3724 from c13no.peaks (7.46, 3.99, 64.83 ppm; 5.04 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HB3 SER 111 OK 100 100 - 100 - 4.0=100 H SER 111 + HB3 SER 411 OK 85 100 - 85 - 2.9/3723=19, 551/3.0=18, ~3726=14, 3735/1.8=13...(28) H GLN 107 - HB3 SER 411 OK 29 99 - 29 - 3735/1.8=4, 526/4.8=4, 3717/5.8=3, 3719/5.8=2...(11) H GLN 107 - HB3 SER 111 OK 28 99 - 28 - 526/4.6=4, 3735/1.8=4, 3717/5.9=3, 3719/5.9=3...(11) Peak 3725 from c13no.peaks (8.93, 3.99, 64.83 ppm; 4.66 A): 4 out of 6 assignments used, quality = 0.99: H GLU 113 + HB3 SER 411 OK 73 100 - 73 - 545/3.0=17, 550/1.8=14, 537/4.0=8, 549/4.8=8...(26) H GLY 110 + HB3 SER 111 OK 71 96 - 75 - 7.4=25, 559/2.9=14, 3.0/3722=14, 538/4.0=13...(21) H GLU 113 + HB3 SER 111 OK 70 100 - 70 - 7.4=25, 545/2.9=17, 550/1.8=12, 537/4.0=8...(19) H GLY 110 + HB3 SER 411 OK 69 96 - 72 - 559/3.0=13, 538/4.0=12, 3.0/3722=12, 3736/1.8=10...(27) H VAL 88 - HB3 SER 111 poor 10 60 - 16 - 1116/6.7=2, 3816/4.6=2, 3815/4.6=2, 3814/6.7=2...(8) H VAL 88 - HB3 SER 411 poor 10 60 - 16 - 1116/6.6=3, 3816/4.8=2, 3815/4.8=2, 3814/6.6=2...(8) Peak 3726 from c13no.peaks (5.02, 4.31, 64.83 ppm; 3.90 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HB2 SER 111 OK 100 100 - 100 - 2.9=100 HA SER 111 + HB2 SER 411 OK 78 100 - 78 - 3723/1.8=17, 3729=11, 551/4.0=10, 3765/4.8=8...(29) Peak 3727 from c13no.peaks (4.00, 4.31, 64.83 ppm; 3.34 A): 2 out of 24 assignments used, quality = 1.00: HB3 SER 111 + HB2 SER 111 OK 100 100 - 100 - 1.8=100 HB3 SER 111 + HB2 SER 411 OK 58 100 - 58 - 3721=10, 3723/3.0=10, 2.9/3726=9, ~3723=6...(20) HA PRO 112 - HB2 SER 111 OK 38 90 - 42 - 6.0=17, 3.6/3734=6, 3.6/550=5, 3731/2.9=4...(11) HA PRO 112 - HB2 SER 411 OK 37 90 - 41 - 4.8/3726=6, 3.6/3734=5, 3.6/550=5, 3731/3.0=4...(16) HD2 PRO 75 - HB2 SER 411 OK 11 100 - 11 - 2691=2, 1.8/2690=1, 3.8/3734=1 HD2 PRO 75 - HB2 SER 111 OK 11 100 - 11 - 2691=2, 1.8/2690=1, 3.8/3734=1 HA ILE 100 - HB2 SER 411 lone 3 92 - 3 - HA ILE 100 - HB2 SER 111 lone 3 92 - 3 - HA GLN 105 - HB2 SER 411 lone 3 78 - 3 - HA GLN 105 - HB2 SER 111 lone 3 78 - 3 - HA ARG 46 - HB2 SER 411 lone 2 92 - 2 - HA ARG 46 - HB2 SER 111 lone 2 92 - 2 - QA GLY 121 - HB2 SER 411 lone 2 85 - 2 - HA PHE 92 - HB2 SER 411 lone 2 100 - 2 - QA GLY 121 - HB2 SER 111 lone 2 85 - 2 - HA PHE 92 - HB2 SER 111 lone 2 100 - 2 - HA GLN 71 - HB2 SER 411 lone 2 89 - 2 - HA GLN 71 - HB2 SER 111 lone 2 89 - 2 - HB3 SER 79 - HB2 SER 111 lone 2 100 - 2 - HB3 SER 79 - HB2 SER 411 lone 2 100 - 2 - QA GLY 127 - HB2 SER 111 lone 1 63 - 2 - QA GLY 127 - HB2 SER 411 lone 1 63 - 2 - HA GLN 91 - HB2 SER 111 lone 1 68 - 2 - HA GLN 91 - HB2 SER 411 lone 1 68 - 2 - Peak 3728 from c13no.peaks (3.83, 4.31, 64.83 ppm; 4.03 A): 4 out of 22 assignments used, quality = 0.95: HA3 GLY 110 + HB2 SER 111 OK 60 90 - 67 - 5.9=32, 3722/1.8=14, 3.5/554=9, 3.0/3736=6...(14) HD3 PRO 112 + HB2 SER 111 OK 53 60 - 88 - 4.6=68, 1.8/3734=13, ~3733=9, ~3732=8...(20) HA3 GLY 110 + HB2 SER 411 OK 52 90 - 58 - 3722/1.8=12, 5.3/3726=7, 3717/4.0=6, 3.5/554=6...(19) HD3 PRO 112 + HB2 SER 411 OK 45 60 - 75 - 1.8/3734=12, 3.8/3726=11, ~3765=9, ~3733=8...(28) QA GLY 128 - HB2 SER 111 lone 8 100 - 8 - 3499/7.4=3, 3722/1.8=2, 3499/7.4=1 QA GLY 128 - HB2 SER 411 lone 8 100 - 8 - 3499/7.9=2, 3722/1.8=2, 3499/7.4=1 HA GLU 81 - HB2 SER 111 lone 4 100 - 4 - 3722/1.8=1 HA ARG 48 - HB2 SER 411 lone 4 100 - 4 - 3722/1.8=1 HA ARG 48 - HB2 SER 111 lone 4 100 - 4 - 3722/1.8=1 HA GLU 81 - HB2 SER 411 lone 3 100 - 3 - HD2 PRO 97 - HB2 SER 411 lone 3 89 - 4 - HD2 PRO 97 - HB2 SER 111 lone 3 89 - 4 - HD3 PRO 58 - HB2 SER 411 lone 3 83 - 3 - HD3 PRO 58 - HB2 SER 111 lone 2 83 - 3 - HD3 PRO 98 - HB2 SER 111 lone 2 100 - 2 - HD3 PRO 98 - HB2 SER 411 lone 2 100 - 2 - HD2 PRO 126 - HB2 SER 111 lone 2 95 - 2 - HD2 PRO 126 - HB2 SER 411 lone 2 95 - 2 - HA GLU 54 - HB2 SER 111 lone 1 100 - 1 - HA GLU 54 - HB2 SER 411 lone 1 100 - 1 - HD2 PRO 40 - HB2 SER 111 lone 1 97 - 1 - HD2 PRO 40 - HB2 SER 411 lone 1 97 - 1 - Peak 3729 from c13no.peaks (4.31, 5.02, 55.78 ppm; 3.13 A): 2 out of 16 assignments used, quality = 1.00: HB2 SER 111 + HA SER 111 OK 100 100 - 100 - 2.9=100 HB2 SER 111 + HA SER 411 OK 61 100 - 61 - 3726=11, 1.8/3723=11, 4.0/551=6, 4.6/3765=5...(26) HA2 GLY 110 - HA SER 111 OK 27 60 - 45 - 5.3=21, 3.0/559=5, ~3722=4, 1.8/3730=4...(14) HA2 GLY 110 - HA SER 411 OK 27 60 - 45 - 3.5/551=7, 3.0/559=5, 1.8/3730=4, ~3717=3...(21) HA ARG 108 - HA SER 411 OK 13 99 - 13 - 554/2.9=3, 6.7/559=2, 3721/3.0=1, ~487=1 HA ARG 108 - HA SER 111 OK 13 99 - 13 - 554/2.9=2, 6.7/559=2, 3721/2.9=1 HA ALA 61 - HA SER 111 lone 6 99 - 6 - HA ALA 61 - HA SER 411 lone 6 99 - 6 - HA GLN 107 - HA SER 411 lone 6 87 - 7 - 554/2.9=1 HA GLN 107 - HA SER 111 lone 6 87 - 7 - 554/2.9=1 HA LEU 122 - HA SER 111 lone 2 100 - 2 - HA LEU 122 - HA SER 411 lone 2 100 - 2 - HB THR 56 - HA SER 111 lone 1 85 - 1 - HB THR 56 - HA SER 411 lone 1 85 - 1 - HA ARG 123 - HA SER 111 lone 1 89 - 1 - HA ARG 123 - HA SER 411 lone 1 89 - 1 - Peak 3730 from c13no.peaks (3.82, 5.02, 55.78 ppm; 3.75 A): 4 out of 30 assignments used, quality = 1.00: HD3 PRO 112 + HA SER 111 OK 94 95 - 99 - 3.8=98, 1.8/3732=15, 2.3/3767=11, 2.3/3766=9...(26) HD3 PRO 112 + HA SER 411 OK 76 95 - 81 - 3764=18, 1.8/3765=15, 2.3/3767=11, 2.3/3766=9...(35) HA3 GLY 110 + HA SER 111 OK 65 100 - 65 - 5.3=36, 3.0/559=8, 3722/2.9=6, 3728/2.9=5...(16) HA3 GLY 110 + HA SER 411 OK 64 100 - 64 - 3.5/551=10, 3717/2.9=8, 3.0/559=7, 5.9/3723=5...(25) HA GLU 113 - HA SER 411 OK 42 81 - 52 - 2.9/545=11, 3.6/572=8, 6.3/3767=4, 6.3/3766=4...(21) HA GLU 113 - HA SER 111 OK 40 81 - 49 - 2.9/545=11, 8.2=10, 3.6/572=8, 6.3/3767=4...(16) HA GLU 81 - HA SER 111 lone 8 93 - 8 - 5.2/2924=5 HA GLU 81 - HA SER 411 lone 8 93 - 8 - 5.2/2924=5 QA GLY 128 - HA SER 111 lone 7 85 - 8 - 3499/6.5=2, 3499/5.7=1 QA GLY 128 - HA SER 411 lone 7 85 - 8 - 3499/6.9=2, 3499/6.4=1 HD3 PRO 58 - HA SER 411 lone 5 100 - 5 - HD3 PRO 58 - HA SER 111 lone 5 100 - 5 - HD2 PRO 97 - HA SER 411 lone 5 100 - 5 - HD2 PRO 97 - HA SER 111 lone 5 100 - 5 - HA VAL 104 - HA SER 411 lone 3 78 - 4 - HA VAL 104 - HA SER 111 lone 3 78 - 4 - HA LYS 80 - HA SER 411 lone 3 60 - 5 - 7.4/2924=3 HA LYS 80 - HA SER 111 lone 3 60 - 5 - 7.4/2924=3 HA ARG 66 - HA SER 411 lone 3 85 - 3 - HA ARG 66 - HA SER 111 lone 3 85 - 3 - HA ARG 48 - HA SER 411 lone 3 92 - 3 - HA ARG 48 - HA SER 111 lone 3 92 - 3 - HD2 PRO 126 - HA SER 111 lone 2 100 - 2 - HD2 PRO 126 - HA SER 411 lone 2 100 - 2 - HD3 PRO 98 - HA SER 411 lone 2 90 - 2 - HD3 PRO 98 - HA SER 111 lone 2 90 - 2 - HA GLU 54 - HA SER 111 lone 1 96 - 1 - HA GLU 54 - HA SER 411 lone 1 96 - 1 - HD2 PRO 40 - HA SER 111 lone 1 68 - 1 - HD2 PRO 40 - HA SER 411 lone 1 68 - 1 - Peak 3731 from c13no.peaks (3.99, 5.02, 55.78 ppm; 3.73 A): 4 out of 24 assignments used, quality = 1.00: HB3 SER 111 + HA SER 111 OK 100 100 - 100 - 2.9=100 HB3 SER 111 + HA SER 411 OK 79 100 - 79 - 3723=21, 1.8/3726=15, 4.0/551=9, 4.6/3765=8...(31) HA PRO 112 + HA SER 111 OK 74 98 - 76 - 4.8=46, 3.6/545=10, 3.6/3732=10, 3.8/3767=8...(19) HA PRO 112 + HA SER 411 OK 68 98 - 69 - 3.6/3765=10, 3.6/3764=10, 3.6/545=10, 3.8/3767=8...(27) HD2 PRO 75 - HA SER 411 OK 13 97 - 13 - 2691/3.0=2, 3.8/3732=2 HD2 PRO 75 - HA SER 111 OK 12 97 - 13 - 2691/2.9=2, 3.8/3732=1 HA GLN 105 - HA SER 411 lone 5 92 - 5 - HA GLN 105 - HA SER 111 lone 5 92 - 5 - HA GLN 91 - HA SER 411 lone 4 85 - 5 - 8.8/3193=2 HA GLN 91 - HA SER 111 lone 4 85 - 5 - 8.8/3193=2 HA ARG 46 - HA SER 411 lone 4 99 - 4 - HA ARG 46 - HA SER 111 lone 4 99 - 4 - HA PHE 92 - HA SER 411 lone 4 100 - 4 - HA PHE 92 - HA SER 111 lone 3 100 - 3 - HA GLN 71 - HA SER 411 lone 3 97 - 3 - HA GLN 71 - HA SER 111 lone 3 97 - 3 - HA ILE 100 - HA SER 411 lone 3 78 - 4 - HA ILE 100 - HA SER 111 lone 3 78 - 4 - QA GLY 127 - HA SER 411 lone 3 81 - 4 - QA GLY 127 - HA SER 111 lone 3 81 - 4 - HB3 SER 79 - HA SER 111 lone 2 99 - 2 - HB3 SER 79 - HA SER 411 lone 2 99 - 2 - QA GLY 121 - HA SER 411 lone 2 96 - 2 - QA GLY 121 - HA SER 111 lone 2 96 - 2 - Peak 3732 from c13no.peaks (4.13, 5.02, 55.78 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.99: HD2 PRO 112 + HA SER 111 OK 95 100 - 95 - 3.8=88, 2.3/3767=10, 2.3/3766=9, 3733/2.9=8...(29) HD2 PRO 112 + HA SER 411 OK 79 100 - 79 - 3765=16, 1.8/3764=14, 2.3/3767=10, 2.3/3766=8...(35) HA ARG 74 - HA SER 411 OK 16 100 - 16 - 3761/3.8=2, 3734/3.0=2, 3733/3.0=2, 1036/4.8=1...(7) HA ARG 74 - HA SER 111 OK 16 100 - 16 - 3761/3.8=2, 3734/2.9=2, 3733/2.9=2, 1036/4.8=1...(7) HA GLN 64 - HA SER 411 lone 7 95 - 8 - HA GLN 64 - HA SER 111 lone 7 95 - 7 - HA ALA 102 - HA SER 411 lone 5 100 - 5 - HA ALA 102 - HA SER 111 lone 5 100 - 5 - HA PHE 50 - HA SER 411 lone 5 99 - 5 - HA PHE 50 - HA SER 111 lone 5 99 - 5 - HA GLU 99 - HA SER 411 lone 4 87 - 5 - HA GLU 99 - HA SER 111 lone 4 87 - 4 - HA PRO 98 - HA SER 411 lone 2 63 - 2 - HA PRO 98 - HA SER 111 lone 1 63 - 2 - Peak 3733 from c13no.peaks (4.12, 3.99, 64.83 ppm; 3.97 A): 2 out of 16 assignments used, quality = 0.96: HD2 PRO 112 + HB3 SER 111 OK 85 99 - 87 - 4.6=65, 3732/2.9=12, 3734/1.8=10, ~3767=7...(19) HD2 PRO 112 + HB3 SER 411 OK 75 99 - 76 - 3765/3.0=13, 3.8/3723=11, 3734/1.8=9, ~3764=8...(30) HA ARG 74 - HB3 SER 411 OK 16 99 - 17 - 3734/1.8=2, 3732/3.0=2, 3761/4.8=2, ~312=1...(6) HA ARG 74 - HB3 SER 111 OK 16 99 - 16 - 3732/2.9=2, 3734/1.8=2, 3761/4.6=2, ~312=1...(6) HA GLN 64 - HB3 SER 411 lone 8 100 - 8 - 3734/1.8=1 HA GLN 64 - HB3 SER 111 lone 8 100 - 8 - 3734/1.8=1 HA PHE 50 - HB3 SER 411 lone 6 90 - 7 - HA PHE 50 - HB3 SER 111 lone 6 90 - 7 - HA ALA 102 - HB3 SER 411 lone 6 99 - 6 - HA ALA 102 - HB3 SER 111 lone 6 99 - 6 - HA GLU 99 - HB3 SER 411 lone 4 68 - 5 - HA GLU 99 - HB3 SER 111 lone 4 68 - 5 - HA ALA 63 - HB3 SER 411 lone 2 73 - 2 - HA ALA 63 - HB3 SER 111 lone 2 73 - 2 - HA TYR 52 - HB3 SER 111 lone 0 73 - 1 - HA TYR 52 - HB3 SER 411 lone 0 73 - 1 - Peak 3734 from c13no.peaks (4.14, 4.31, 64.83 ppm; 4.00 A): 2 out of 14 assignments used, quality = 0.97: HD2 PRO 112 + HB2 SER 111 OK 86 99 - 87 - 4.6=66, 3732/2.9=12, 3733/1.8=11, 1.8/3728=7...(21) HD2 PRO 112 + HB2 SER 411 OK 76 99 - 77 - 3765/3.0=13, 3.8/3726=11, 3733/1.8=9, 3763=9...(32) HA ARG 74 - HB2 SER 411 OK 17 98 - 17 - 3733/1.8=2, 3732/3.0=2, 3.8/2691=2, 3.0/312=2...(7) HA ARG 74 - HB2 SER 111 OK 16 98 - 17 - 3732/2.9=2, 3733/1.8=2, 3761/4.6=2, 3.8/2691=2...(7) HA GLN 64 - HB2 SER 411 poor 9 81 - 12 - 3.0/2330=1, 3733/1.8=1 HA GLN 64 - HB2 SER 111 poor 9 81 - 11 - 3.0/2330=1 HA PHE 50 - HB2 SER 411 lone 6 100 - 5 - HA PHE 50 - HB2 SER 111 lone 5 100 - 5 - HA ALA 102 - HB2 SER 411 lone 5 98 - 5 - HA ALA 102 - HB2 SER 111 lone 5 98 - 5 - HA GLU 99 - HB2 SER 411 lone 5 97 - 5 - HA GLU 99 - HB2 SER 111 lone 5 97 - 5 - HA PRO 98 - HB2 SER 411 lone 2 83 - 3 - HA PRO 98 - HB2 SER 111 lone 2 83 - 3 - Peak 3735 from c13no.peaks (7.46, 4.31, 64.83 ppm; 5.35 A): 2 out of 4 assignments used, quality = 1.00: H SER 111 + HB2 SER 111 OK 100 100 - 100 - 4.0=100 H SER 111 + HB2 SER 411 OK 86 100 - 86 - 2.9/3726=20, 551/3.0=19, 3724/1.8=15, ~3723=15...(23) H GLN 107 - HB2 SER 411 OK 29 99 - 29 - 3724/1.8=5, 526/4.8=5, 3717/5.8=3, 3719/5.8=3...(10) H GLN 107 - HB2 SER 111 OK 28 99 - 29 - 3724/1.8=5, 526/4.6=5, 3717/5.9=3, 3719/5.9=3...(10) Peak 3736 from c13no.peaks (8.93, 4.31, 64.83 ppm; 4.46 A): 4 out of 6 assignments used, quality = 0.99: H GLU 113 + HB2 SER 411 OK 67 100 - 67 - 545/3.0=15, 550=15, 3725/1.8=9, 537/4.0=8...(21) H GLY 110 + HB2 SER 411 OK 67 96 - 70 - 559/3.0=12, 538/4.0=11, 3725/1.8=8, 5.7/3726=8...(24) H GLY 110 + HB2 SER 111 OK 66 96 - 69 - 7.4=22, 559/2.9=13, 538/4.0=12, ~3722=9...(20) H GLU 113 + HB2 SER 111 OK 64 100 - 64 - 7.4=22, 545/2.9=16, 3725/1.8=8, 537/4.0=7...(16) H VAL 88 - HB2 SER 111 poor 8 60 - 13 - 1116/6.7=2, 3816/4.6=2, 3815/4.6=2, 3814/6.7=2...(8) H VAL 88 - HB2 SER 411 poor 8 60 - 13 - 1116/6.6=2, 3816/4.8=2, 3815/4.8=2, 3814/6.6=2...(8) Peak 3737 from c13no.peaks (0.80, 5.02, 55.78 ppm; 3.83 A): 8 out of 10 assignments used, quality = 0.86: QD1 LEU 89 + HA SER 411 OK 31 92 - 34 - 3193=16, 3194/2.9=8, ~3199=4, 3713/5.4=2...(9) QD1 LEU 89 + HA SER 111 OK 30 92 - 33 - 3193=16, 3194/2.9=8, ~3199=4, 3713/5.3=2...(9) ?HB3 LEU 73 + HA SER 411 OK 25 98 - 26 - 1264/2.9=6, 3753/3.8=4, 3775/3.8=4, 3713/5.4=3...(8) ?HB3 LEU 73 + HA SER 111 OK 24 98 - 25 - 1264/2.9=6, 3753/3.8=4, 3775/3.8=4, 3713/5.3=3...(8) HG LEU 73 + HA SER 411 OK 18 98 - 19 - 3753/3.8=3, 3775/3.8=3, 1264/2.9=3, ~1264=2...(6) HG LEU 73 + HA SER 111 OK 18 98 - 18 - 3753/3.8=3, 3775/3.8=3, 1264/2.9=3, ~1264=2...(7) QD2 LEU 93 + HA SER 411 OK 12 100 - 12 - 1264/2.9=2, 3753/3.8=1, 3775/3.8=1, 3713/5.4=1 QD2 LEU 93 + HA SER 111 OK 11 100 - 11 - 1264/2.9=2, 3753/3.8=1, 3775/3.8=1, 3713/5.3=1...(6) QD1 LEU 45 - HA SER 411 lone 8 85 - 9 - 3193=3, 3194/2.9=2, ~3199=1 QD1 LEU 45 - HA SER 111 lone 8 85 - 9 - 3193=3, 3194/2.9=2, ~3199=1 Peak 3738 from c13no.peaks (2.10, 3.99, 64.83 ppm; 5.19 A): 2 out of 30 assignments used, quality = 0.99: HB2 PRO 112 + HB3 SER 411 OK 90 100 - 90 - 3.0/3733=13, ~3767=12, ~3766=12, ~3765=11...(34) HB2 PRO 112 + HB3 SER 111 OK 87 100 - 87 - 7.2=37, 3.0/3733=15, ~3766=12, ~3767=12...(22) QB GLU 114 - HB3 SER 411 OK 44 95 - 47 - 3857/4.0=15, ~572=9, 6.1/3725=5, 3861/7.9=3...(17) HG2 PRO 109 - HB3 SER 411 OK 42 100 - 42 - ~3740=9, 6.0/3722=7, 5.0/3725=6, 2.3/3739=5...(12) QB GLU 114 - HB3 SER 111 OK 42 95 - 44 - 3857/4.0=14, ~572=9, 6.1/3725=5, 8.8/3733=4...(15) HG2 PRO 109 - HB3 SER 111 OK 38 100 - 38 - 6.0/3722=9, ~3740=7, 5.0/3725=6, 2.3/3739=4...(10) QB PRO 75 - HB3 SER 411 OK 17 96 - 18 - ~2691=2, 5.6/3733=2, ~2690=2, 2.9/2689=2...(6) QB PRO 75 - HB3 SER 111 OK 17 96 - 18 - ~2691=2, 5.6/3733=2, ~2690=2, 2.9/2689=2...(6) QB GLU 85 - HB3 SER 411 OK 15 78 - 20 - 3041/4.0=10, 3043/7.4=4, 3043/7.9=2, 3041/3724=1 QB GLU 85 - HB3 SER 111 OK 15 78 - 19 - 3041/4.0=10, 3043/7.4=4, 3043/7.4=2 QB GLN 105 - HB3 SER 411 lone 10 99 - 10 - 6.8/3724=2 QB GLN 105 - HB3 SER 111 lone 10 99 - 10 - 6.8/3724=2 HG3 PRO 97 - HB3 SER 411 lone 7 100 - 7 - HG3 PRO 97 - HB3 SER 111 lone 7 100 - 7 - QB GLN 59 - HB3 SER 411 lone 5 98 - 5 - QB GLN 59 - HB3 SER 111 lone 5 98 - 5 - HB2 LEU 118 - HB3 SER 111 lone 4 83 - 5 - HG3 PRO 98 - HB3 SER 411 lone 4 100 - 4 - HG3 PRO 98 - HB3 SER 111 lone 4 100 - 4 - HB2 LEU 118 - HB3 SER 411 lone 4 83 - 5 - HB3 PRO 58 - HB3 SER 411 lone 3 68 - 4 - HB3 PRO 58 - HB3 SER 111 lone 3 68 - 4 - HB2 GLU 60 - HB3 SER 411 lone 3 71 - 4 - HB2 GLU 60 - HB3 SER 111 lone 3 71 - 4 - HG3 PRO 40 - HB3 SER 111 lone 2 97 - 3 - HG3 PRO 40 - HB3 SER 411 lone 2 97 - 3 - HB3 PRO 38 - HB3 SER 411 lone 2 81 - 3 - HB3 PRO 38 - HB3 SER 111 lone 2 81 - 3 - QB GLU 67 - HB3 SER 411 lone 2 81 - 3 - QB GLU 67 - HB3 SER 111 lone 2 81 - 3 - Peak 3739 from c13no.peaks (1.89, 3.99, 64.83 ppm; 4.81 A): 3 out of 18 assignments used, quality = 0.97: HB3 PRO 112 + HB3 SER 411 OK 79 93 - 85 - 3.0/3733=12, ~3767=10, ~3766=10, ~3765=9...(31) HB3 PRO 112 + HB3 SER 111 OK 76 93 - 82 - 7.2=30, 3.0/3733=14, ~3766=11, ~3767=11...(20) HB3 PRO 109 + HB3 SER 411 OK 46 99 - 47 - 5.1/3722=8, 1261/4.0=8, 3.9/3725=7, 3740/1.8=6...(16) HB3 PRO 109 - HB3 SER 111 OK 39 99 - 40 - 5.1/3722=9, 3700/4.0=8, 3.9/3725=7, 3740/1.8=5...(12) HB3 GLU 113 - HB3 SER 111 OK 28 73 - 38 - 8.9=16, 4.0/3725=7, 8.2/3733=3, 6.3/3738=3...(13) HB3 GLU 113 - HB3 SER 411 OK 27 73 - 37 - 4.0/3725=7, 8.7/3723=4, 8.2/3733=3, 6.3/3738=3...(19) QB ALA 61 - HB3 SER 411 OK 17 100 - 17 - 3740/1.8=2, 1604/6.2=2, 1261/4.0=2, 1603/4.8=1...(6) QB ALA 61 - HB3 SER 111 OK 16 100 - 16 - 3740/1.8=2, 1604/6.0=2, 1261/4.0=1, 1603/4.6=1...(6) HB2 ARG 74 - HB3 SER 411 OK 11 65 - 16 - 3.0/3733=3, ~3734=2, 3773/4.8=1, ~3732=1...(7) HB2 ARG 74 - HB3 SER 111 OK 11 65 - 16 - 3.0/3733=3, ~3734=2, 3773/4.6=1, 3756/4.6=1...(7) HB2 LYS 80 - HB3 SER 111 lone 5 81 - 6 - HB2 LYS 80 - HB3 SER 411 lone 5 81 - 6 - HB3 ARG 103 - HB3 SER 411 lone 4 78 - 6 - HB3 ARG 103 - HB3 SER 111 lone 4 78 - 5 - HB2 ARG 124 - HB3 SER 411 lone 3 100 - 3 - HB2 ARG 124 - HB3 SER 111 lone 3 100 - 3 - HG LEU 96 - HB3 SER 111 lone 3 83 - 4 - HG LEU 96 - HB3 SER 411 lone 3 83 - 4 - Peak 3740 from c13no.peaks (1.87, 4.31, 64.83 ppm; 5.00 A): 4 out of 14 assignments used, quality = 0.64: HB3 PRO 109 + HB2 SER 411 OK 36 92 - 40 - 3.9/3736=8, 1261/4.0=8, 5.1/3728=5, 6.8/3735=5...(10) HB3 PRO 109 + HB2 SER 111 OK 29 92 - 32 - 3700/4.0=8, 3.9/3736=8, 5.1/3728=6, 3739/1.8=2...(7) QB ALA 61 + HB2 SER 411 OK 10 78 - 13 - 1261/4.0=2, 1604/6.2=1, 1603/4.8=1, 141=1...(6) QB ALA 61 + HB2 SER 111 OK 10 78 - 13 - 1261/4.0=1, 1604/6.0=1, 1603/4.6=1, 141=1...(6) HB2 LEU 122 - HB2 SER 411 lone 5 76 - 6 - HB2 LEU 122 - HB2 SER 111 lone 4 76 - 6 - QB ARG 66 - HB2 SER 411 lone 4 97 - 4 - QB ARG 66 - HB2 SER 111 lone 4 97 - 4 - HB2 LYS 80 - HB2 SER 111 lone 4 100 - 4 - HB2 LYS 80 - HB2 SER 411 lone 4 100 - 4 - HG LEU 96 - HB2 SER 111 lone 3 100 - 2 - HG LEU 96 - HB2 SER 411 lone 2 100 - 2 - HB2 ARG 124 - HB2 SER 111 lone 2 68 - 2 - HB2 ARG 124 - HB2 SER 411 lone 2 68 - 2 - Peak 3741 from c13no.peaks (2.27, 3.98, 66.42 ppm; 4.85 A): 12 out of 24 assignments used, quality = 0.94: HG3 GLU 114 + HA PRO 412 OK 47 100 - 47 - 5.2/3804=8, 3866/3.5=8, 3863/5.9=8, 4.8/3803=6...(17) HG3 GLU 114 + HA PRO 112 OK 44 100 - 44 - 3866/3.6=8, 3863/5.8=7, 4.8/3803=7, 5.2/3804=7...(15) HB2 LEU 89 + HA PRO 412 OK 20 100 - 20 - 4.0/3805=4, 3.1/3744=3, 5.7/3743=2, ~3795=2...(7) HB2 LEU 89 + HA PRO 112 OK 19 100 - 19 - 4.0/3805=4, 3.1/3744=3, 5.7/3743=2, ~3795=2...(7) HB2 GLN 64 + HA PRO 412 OK 16 90 - 18 - 8.9/3745=3, 8.9/3746=2, 7.1/3744=2, 3.0/1036=2...(8) HB2 GLN 64 + HA PRO 112 OK 16 90 - 17 - 8.9/3745=3, 8.9/3746=2, 7.1/3744=2, 3.0/1036=2...(7) HG3 GLU 85 + HA PRO 112 OK 15 99 - 15 - 3036/5.8=7 HG3 GLU 85 + HA PRO 412 OK 14 99 - 15 - 3036/5.9=7 HG2 PRO 58 + HA PRO 412 OK 13 99 - 13 - HG2 PRO 58 + HA PRO 112 OK 13 99 - 13 - 510/7.6=1 HG2 PRO 97 + HA PRO 412 OK 12 89 - 14 - 3758/3.6=2, 3387/2.3=1, ~1041=1, ~3379=1...(6) HG2 PRO 97 + HA PRO 112 OK 12 89 - 14 - 3758/3.6=2, 3387/2.3=1, ~1041=1, ~3379=1...(6) HB VAL 119 - HA PRO 412 lone 7 100 - 7 - 6.6/3743=1, 7.5/3803=1 HB VAL 119 - HA PRO 112 lone 7 100 - 7 - 6.6/3743=1, 7.5/3803=1 HG3 GLU 67 - HA PRO 412 lone 5 95 - 6 - 5.2/3805=2 HG3 GLU 67 - HA PRO 112 lone 5 95 - 5 - 5.2/3805=2 HG3 GLU 76 - HA PRO 412 lone 4 89 - 5 - HG3 GLU 76 - HA PRO 112 lone 4 89 - 4 - QG GLU 54 - HA PRO 112 lone 3 100 - 3 - QG GLU 54 - HA PRO 412 lone 3 100 - 3 - HB2 PRO 38 - HA PRO 412 lone 3 100 - 3 - HB2 PRO 38 - HA PRO 112 lone 3 100 - 3 - HG2 PRO 40 - HA PRO 112 lone 3 100 - 3 - HG2 PRO 40 - HA PRO 412 lone 3 100 - 3 - Peak 3742 from c13no.peaks (1.40, 3.98, 66.42 ppm; 3.56 A): 4 out of 8 assignments used, quality = 0.91: HG LEU 62 + HA PRO 412 OK 52 99 - 53 - 2.1/3745=9, 2.1/3746=7, ~3792=6, ~3791=6...(18) HG LEU 62 + HA PRO 112 OK 52 99 - 53 - 2.1/3745=8, 2.1/3746=7, ~3791=6, ~3792=6...(18) QB ALA 115 + HA PRO 412 OK 38 100 - 38 - 2.9/3804=7, 1270/3.5=4, 3.7/3805=4, 1683/2.3=3...(15) QB ALA 115 + HA PRO 112 OK 36 100 - 36 - 2.9/3804=6, 1270/3.6=4, 3.7/3805=4, 1683/2.3=3...(13) HB3 LEU 45 - HA PRO 412 lone 5 97 - 5 - HB3 LEU 45 - HA PRO 112 lone 4 97 - 5 - ?HB3 LEU 73 - HA PRO 112 lone 1 77 - 1 - ?HB3 LEU 73 - HA PRO 412 lone 1 77 - 1 - Peak 3743 from c13no.peaks (0.90, 3.98, 66.42 ppm; 4.37 A): 8 out of 22 assignments used, quality = 0.91: QG1 VAL 88 + HA PRO 412 OK 34 100 - 35 - 3796/2.3=5, 3794/2.3=4, 3777/3.8=4, 3789/3.8=4...(12) QG1 VAL 88 + HA PRO 112 OK 34 100 - 34 - 3796/2.3=5, 3794/2.3=4, 3777/3.8=4, 3789/3.8=4...(13) QD2 LEU 118 + HA PRO 412 OK 27 98 - 28 - 3796/2.3=2, 3794/2.3=2, 3938/3.6=2, 4.8/3803=2...(10) QD2 LEU 118 + HA PRO 112 OK 27 98 - 27 - 3796/2.3=2, 3794/2.3=2, 3938/3.6=2, 4.8/3803=2...(10) QG2 ILE 100 + HA PRO 412 OK 25 99 - 25 - 3796/2.3=3, 3777/3.8=3, 3794/2.3=3, 3789/3.8=2...(8) QG2 ILE 100 + HA PRO 112 OK 24 99 - 24 - 3796/2.3=3, 3777/3.8=3, 3794/2.3=3, 3789/3.8=2...(8) QD2 LEU 86 + HA PRO 412 OK 18 90 - 20 - 3796/2.3=2, 3777/3.8=2, 3794/2.3=2, 3789/3.8=2...(7) QD2 LEU 86 + HA PRO 112 OK 17 90 - 19 - 3796/2.3=2, 3777/3.8=2, 3794/2.3=2, 3789/3.8=2...(7) QD1 LEU 118 - HA PRO 112 OK 15 68 - 22 - 4.8/3803=2, ~3796=2, 3796/2.3=1, ~3794=1...(8) QD1 LEU 118 - HA PRO 412 OK 15 68 - 22 - 4.8/3803=2, ~3796=2, ~3794=2, 3796/2.3=2...(8) ?HB3 LEU 73 - HA PRO 412 OK 14 100 - 14 - 1272/3.5=2, 3796/2.3=1, 3794/2.3=1, 1265/5.9=1...(7) ?HB3 LEU 73 - HA PRO 112 OK 13 100 - 13 - 1272/3.6=2, 3796/2.3=1, 3794/2.3=1, 1265/5.8=1...(6) QD1 ILE 100 - HA PRO 412 OK 12 68 - 18 - 3796/2.3=2, 3794/2.3=2, ~3796=1, 3777/3.8=1...(9) QD1 ILE 100 - HA PRO 112 OK 12 68 - 17 - 3796/2.3=2, 3794/2.3=1, ~3796=1, 3777/3.8=1...(9) QG1 VAL 77 - HA PRO 412 OK 11 100 - 11 - QG1 VAL 77 - HA PRO 112 OK 11 100 - 11 - HB3 LEU 96 - HA PRO 412 OK 10 93 - 11 - 3796/2.3=1 HB3 LEU 96 - HA PRO 112 OK 10 93 - 11 - QG2 VAL 77 - HA PRO 412 poor 9 83 - 10 - QD1 LEU 93 - HA PRO 412 poor 9 60 - 14 - 2.1/3278=2 QG2 VAL 77 - HA PRO 112 poor 8 83 - 10 - QD1 LEU 93 - HA PRO 112 poor 8 60 - 14 - 2.1/3278=1 Peak 3744 from c13no.peaks (0.75, 3.98, 66.42 ppm; 3.38 A): 9 out of 12 assignments used, quality = 0.82: ?HB3 LEU 73 + HA PRO 412 OK 24 96 - 25 - 3793/2.3=4, 3795/2.3=4, 3776/3.8=4, 1273/3.5=3...(6) ?HB3 LEU 73 + HA PRO 112 OK 23 96 - 24 - 3793/2.3=4, 3795/2.3=4, 3776/3.8=4, 1273/3.6=3...(6) QD1 LEU 65 + HA PRO 412 OK 23 100 - 23 - 2394=4, 3793/2.3=3, 3795/2.3=3, 3776/3.8=3...(7) QD1 LEU 65 + HA PRO 112 OK 22 100 - 22 - 2394=4, 3795/2.3=3, 3793/2.3=3, 3776/3.8=2...(7) QD1 LEU 87 + HA PRO 412 OK 15 93 - 16 - 3776/3.8=2, 3793/2.3=2, 3795/2.3=2, 2.1/1038=1 QD1 LEU 87 + HA PRO 112 OK 14 93 - 15 - 3776/3.8=2, 3793/2.3=2, 3795/2.3=2, 2.1/1038=1 QD2 LEU 89 + HA PRO 412 OK 13 90 - 14 - 3199/5.9=2, 3776/3.8=2, 3793/2.3=2, 3795/2.3=2 QD2 LEU 89 + HA PRO 112 OK 13 90 - 14 - 3199/5.8=2, 3776/3.8=2, 3795/2.3=2, 3793/2.3=2 QD1 LEU 84 + HA PRO 412 OK 10 93 - 11 - 3793/2.3=1, 3006=1, 3795/2.3=1, 3776/3.8=1 QD1 LEU 84 - HA PRO 112 poor 10 93 - 11 - 3793/2.3=1, 3006=1, 3795/2.3=1, 3776/3.8=1 QD2 LEU 45 - HA PRO 412 lone 4 73 - 5 - QD2 LEU 45 - HA PRO 112 lone 3 73 - 5 - Peak 3745 from c13no.peaks (0.50, 3.98, 66.42 ppm; 4.48 A): 4 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HA PRO 412 OK 69 85 - 81 - 3792/2.3=15, 3791/2.3=15, 2.1/3742=13, 2.1/3746=11...(27) QD1 LEU 62 + HA PRO 112 OK 69 85 - 81 - 3792/2.3=15, 3791/2.3=15, 2.1/3742=13, 2.1/3746=11...(24) ?HB3 LEU 73 + HA PRO 412 OK 25 71 - 35 - 3792/2.3=6, 3791/2.3=6, 1274/3.5=5, 3748/3.8=5...(8) ?HB3 LEU 73 + HA PRO 112 OK 23 71 - 33 - 3792/2.3=5, 3791/2.3=5, 1274/3.6=5, 3748/3.8=5...(8) Peak 3746 from c13no.peaks (0.28, 3.98, 66.42 ppm; 4.33 A): 4 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + HA PRO 412 OK 77 100 - 77 - 2.1/3745=13, 2.1/3742=12, 3752/2.3=11, 3751/2.3=10...(25) QD2 LEU 62 + HA PRO 112 OK 76 100 - 76 - 2.1/3745=13, 2.1/3742=12, 3752/2.3=11, 3751/2.3=10...(24) QD1 LEU 73 + HA PRO 412 OK 47 100 - 47 - 3752/2.3=7, 3751/2.3=7, 3.1/3744=5, 3747/3.8=5...(14) QD1 LEU 73 + HA PRO 112 OK 45 100 - 45 - 3752/2.3=7, 3751/2.3=6, 3.1/3744=5, 3747/3.8=5...(14) HB3 ARG 44 - HA PRO 412 OK 10 96 - 11 - 3751/2.3=1, 3752/2.3=1, 1275/3.5=1 HB3 ARG 44 - HA PRO 112 poor 10 96 - 10 - 3751/2.3=1, 3752/2.3=1 ?HB3 LEU 73 - HA PRO 412 lone 0 40 - 1 - ?HB3 LEU 73 - HA PRO 112 lone 0 40 - 1 - Peak 3747 from c13no.peaks (0.28, 1.82, 28.60 ppm; 4.18 A): 4 out of 8 assignments used, quality = 0.98: QD2 LEU 62 + HG3 PRO 412 OK 73 100 - 73 - 2.1/3748=12, 3752/2.3=10, 3751/2.3=9, ~3792=9...(25) QD2 LEU 62 + HG3 PRO 112 OK 72 100 - 72 - 2.1/3748=12, 3752/2.3=10, 3751/2.3=9, ~3791=9...(24) QD1 LEU 73 + HG3 PRO 412 OK 50 100 - 50 - 3752/2.3=7, 3751/2.3=6, 3749/1.8=6, 3746/3.8=4...(18) QD1 LEU 73 + HG3 PRO 112 OK 48 100 - 48 - 3752/2.3=6, 3751/2.3=6, 3749/1.8=6, 3746/3.8=4...(16) HB3 ARG 44 - HG3 PRO 412 lone 9 96 - 9 - 3751/2.3=1, 3749/1.8=1, 3752/2.3=1 HB3 ARG 44 - HG3 PRO 112 lone 8 96 - 8 - 3751/2.3=1, 3749/1.8=1, 3752/2.3=1 ?HB3 LEU 73 - HG3 PRO 412 lone 0 40 - 1 - ?HB3 LEU 73 - HG3 PRO 112 lone 0 40 - 1 - Peak 3748 from c13no.peaks (0.50, 1.82, 28.60 ppm; 4.57 A): 4 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HG3 PRO 412 OK 68 85 - 81 - 3792/2.3=15, 3791/2.3=15, 3750/1.8=12, 2.1/3747=12...(25) QD1 LEU 62 + HG3 PRO 112 OK 67 85 - 80 - 3792/2.3=15, 3791/2.3=15, 3750/1.8=12, 2.1/3747=11...(25) ?HB3 LEU 73 + HG3 PRO 412 OK 24 71 - 33 - 3792/2.3=6, 3791/2.3=6, 3745/3.8=5, 3750/1.8=5...(8) ?HB3 LEU 73 + HG3 PRO 112 OK 21 71 - 30 - 3792/2.3=6, 3791/2.3=5, 3745/3.8=5, 3750/1.8=5...(8) Peak 3749 from c13no.peaks (0.28, 2.54, 28.60 ppm; 4.88 A): 4 out of 8 assignments used, quality = 1.00: QD2 LEU 62 + HG2 PRO 412 OK 84 100 - 84 - 2.1/3750=14, 3747/1.8=13, 3752/2.3=13, 3751/2.3=12...(29) QD2 LEU 62 + HG2 PRO 112 OK 83 100 - 83 - 2.1/3750=14, 3747/1.8=13, 3752/2.3=12, 3751/2.3=12...(28) QD1 LEU 73 + HG2 PRO 412 OK 64 100 - 64 - 3747/1.8=9, 3752/2.3=8, 3751/2.3=8, 3746/3.8=6...(24) QD1 LEU 73 + HG2 PRO 112 OK 61 100 - 61 - 3747/1.8=9, 3752/2.3=8, 3751/2.3=8, 3746/3.8=5...(24) HB3 ARG 44 - HG2 PRO 412 OK 12 96 - 13 - 3747/1.8=2, 3751/2.3=2, 3752/2.3=1, 3746/3.8=1 HB3 ARG 44 - HG2 PRO 112 OK 11 96 - 12 - 3747/1.8=1, 3751/2.3=1, 3752/2.3=1, 3746/3.8=1 ?HB3 LEU 73 - HG2 PRO 412 lone 1 40 - 1 - ?HB3 LEU 73 - HG2 PRO 112 lone 1 40 - 1 - Peak 3750 from c13no.peaks (0.49, 2.54, 28.60 ppm; 5.09 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 62 + HG2 PRO 412 OK 83 96 - 87 - 3791/2.3=18, 3792/2.3=17, 3748/1.8=17, 3745/3.8=12...(29) QD1 LEU 62 + HG2 PRO 112 OK 82 96 - 86 - 3791/2.3=17, 3792/2.3=17, 3748/1.8=17, 3745/3.8=12...(26) ?HB3 LEU 73 - HG2 PRO 412 OK 26 70 - 38 - 3748/1.8=6, 3792/2.3=6, 3745/3.8=6, 3791/2.3=6...(11) ?HB3 LEU 73 - HG2 PRO 112 OK 24 70 - 34 - 3748/1.8=6, 3792/2.3=6, 3745/3.8=6, 3791/2.3=5...(11) Peak 3751 from c13no.peaks (0.28, 1.91, 32.80 ppm; 4.32 A): 4 out of 8 assignments used, quality = 0.99: QD2 LEU 62 + HB3 PRO 412 OK 84 100 - 84 - 2.1/3791=15, 3752/1.8=12, ~3792=10, 3747/2.3=10...(30) QD2 LEU 62 + HB3 PRO 112 OK 83 100 - 84 - 2.1/3791=15, 3752/1.8=12, ~3792=10, 3747/2.3=10...(30) QD1 LEU 73 + HB3 PRO 412 OK 57 100 - 57 - 3752/1.8=8, 3747/2.3=7, 3746/2.3=6, 3749/2.3=6...(20) QD1 LEU 73 + HB3 PRO 112 OK 55 100 - 55 - 3752/1.8=7, 3747/2.3=7, 3746/2.3=6, 3749/2.3=6...(20) HB3 ARG 44 - HB3 PRO 412 OK 11 96 - 11 - 3746/2.3=1, 3752/1.8=1, 3747/2.3=1, 3749/2.3=1 HB3 ARG 44 - HB3 PRO 112 OK 10 96 - 10 - 3746/2.3=1, 3752/1.8=1, 3747/2.3=1, 3749/2.3=1 ?HB3 LEU 73 - HB3 PRO 412 lone 0 40 - 1 - ?HB3 LEU 73 - HB3 PRO 112 lone 0 40 - 1 - Peak 3752 from c13no.peaks (0.28, 2.10, 32.80 ppm; 3.96 A): 4 out of 16 assignments used, quality = 0.99: QD2 LEU 62 + HB2 PRO 412 OK 78 100 - 78 - 2.1/3792=13, 3751/1.8=9, 3747/2.3=9, ~3791=9...(29) QD2 LEU 62 + HB2 PRO 112 OK 77 100 - 77 - 2.1/3792=13, 3751/1.8=9, ~3791=9, 3747/2.3=9...(28) QD1 LEU 73 + HB2 PRO 412 OK 50 100 - 50 - 3751/1.8=6, 3747/2.3=6, 3746/2.3=5, 3749/2.3=5...(19) QD1 LEU 73 + HB2 PRO 112 OK 47 100 - 47 - 3751/1.8=6, 3747/2.3=6, 3746/2.3=5, 3749/2.3=5...(18) HB3 ARG 44 - HB2 PRO 412 lone 8 96 - 9 - 3746/2.3=1, 3751/1.8=1, 3747/2.3=1 HB3 ARG 44 - HB2 PRO 112 lone 8 96 - 8 - 3746/2.3=1, 3751/1.8=1 QD1 LEU 73 - HB3 PRO 338 lone 2 87 - 2 - QD1 LEU 73 - HB3 PRO 38 lone 2 87 - 2 - QD2 LEU 62 - HB3 PRO 338 lone 1 86 - 2 - QD2 LEU 62 - HB3 PRO 38 lone 1 86 - 2 - HB3 ARG 44 - HB3 PRO 38 lone 1 79 - 1 - HB3 ARG 44 - HB3 PRO 338 lone 1 79 - 1 - ?HB3 LEU 73 - HB2 PRO 412 lone 0 40 - 1 - ?HB3 LEU 73 - HB2 PRO 112 lone 0 40 - 1 - ?HB3 LEU 73 - HB3 PRO 338 lone 0 30 - 0 - ?HB3 LEU 73 - HB3 PRO 38 lone 0 30 - 0 - Peak 3753 from c13no.peaks (0.79, 3.81, 51.57 ppm; 4.54 A): 5 out of 10 assignments used, quality = 0.92: HG LEU 73 + HD3 PRO 412 OK 51 100 - 51 - 3775/1.8=7, ~3747=5, ~3749=4, ~3752=4...(21) HG LEU 73 + HD3 PRO 112 OK 49 100 - 49 - 3775/1.8=7, ~3747=5, ~3749=4, ~3752=4...(21) ?HB3 LEU 73 + HD3 PRO 412 OK 37 98 - 38 - 3775/1.8=6, 1264/4.8=6, 3737/3.8=6, 3790/2.3=4...(14) ?HB3 LEU 73 + HD3 PRO 112 OK 34 98 - 35 - 3775/1.8=6, 3737/3.8=5, 1264/4.8=5, 3790/2.3=4...(13) QD1 LEU 89 + HD3 PRO 412 OK 24 68 - 35 - 3193/3.8=9, 3194/4.8=5, 3775/1.8=3, ~3776=3...(15) QD1 LEU 89 - HD3 PRO 112 OK 23 68 - 34 - 3193/3.8=9, 3194/4.8=5, 3775/1.8=3, ~3776=3...(14) QD2 LEU 93 - HD3 PRO 412 OK 20 99 - 20 - 3775/1.8=3, 1264/4.8=2, 3737/3.8=2, 3278/3.6=1...(8) QD2 LEU 93 - HD3 PRO 112 OK 19 99 - 19 - 3775/1.8=3, 1264/4.8=2, 3737/3.8=2, 3278/3.6=1...(8) QD1 LEU 45 - HD3 PRO 412 lone 5 57 - 9 - 3193/3.8=2, 3194/4.8=1 QD1 LEU 45 - HD3 PRO 112 lone 5 57 - 8 - 3193/3.8=2, 3194/4.8=1 Peak 3754 from c13no.peaks (1.34, 3.81, 51.57 ppm; 5.16 A): 5 out of 10 assignments used, quality = 0.94: HB3 LEU 62 + HD3 PRO 412 OK 56 78 - 72 - ~3748=9, 3774/1.8=9, ~3791=9, ~3750=9...(23) HB3 LEU 62 + HD3 PRO 112 OK 56 78 - 71 - ~3748=9, 3774/1.8=9, ~3791=9, ~3750=9...(23) HB3 LEU 65 + HD3 PRO 412 OK 37 95 - 39 - 3787/2.3=4, ~3776=4, 3774/1.8=4, ~3790=3...(15) HB3 LEU 65 + HD3 PRO 112 OK 35 95 - 38 - 3787/2.3=4, ~3776=4, 3774/1.8=3, ~3790=3...(14) HB3 LEU 86 + HD3 PRO 412 OK 27 100 - 27 - 3787/2.3=4, 3774/1.8=3, 3064/2.3=2, ~3777=2...(12) HB3 LEU 86 - HD3 PRO 112 OK 26 100 - 26 - 3787/2.3=4, 3774/1.8=3, 3064/2.3=2, ~3777=2...(12) HB3 LEU 89 - HD3 PRO 412 OK 26 100 - 26 - 3.1/3753=3, 3787/2.3=3, 3774/1.8=3, ~3776=3...(9) HB3 LEU 89 - HD3 PRO 112 OK 25 100 - 25 - 3.1/3753=3, 3787/2.3=3, 3774/1.8=3, ~3776=3...(9) ?HB3 LEU 73 - HD3 PRO 412 lone 2 84 - 2 - ?HB3 LEU 73 - HD3 PRO 112 lone 2 84 - 2 - Peak 3755 from c13no.peaks (1.83, 3.81, 51.57 ppm; 4.39 A): 2 out of 22 assignments used, quality = 1.00: HG3 PRO 112 + HD3 PRO 112 OK 100 100 - 100 - 2.3=100 HG3 PRO 112 + HD3 PRO 412 OK 95 100 - 95 - 1050/2.3=20, 1.8/3757=16, ~1050=14, ~3770=13...(44) HB ILE 100 - HD3 PRO 412 OK 32 96 - 34 - 3483=3, 2.1/1616=3, 3772/1.8=3, ~3777=2...(15) HB ILE 100 - HD3 PRO 112 OK 32 96 - 33 - 2.1/1616=3, 3483=3, 3772/1.8=2, ~3777=2...(15) HB3 ARG 74 - HD3 PRO 412 OK 21 60 - 36 - 3.0/3761=3, ~2654=3, ~2652=2, 2651/1.8=2...(23) HB3 ARG 74 - HD3 PRO 112 OK 21 60 - 35 - 3.0/3761=3, ~2654=2, ~2652=2, 2651/1.8=2...(23) HG LEU 87 - HD3 PRO 412 OK 19 87 - 22 - ~3776=3, 3786/2.3=2, ~3795=2, ~3793=2...(12) HG LEU 87 - HD3 PRO 112 OK 19 87 - 22 - ~3776=3, 3786/2.3=2, ~3795=2, ~3793=2...(12) HG LEU 86 - HD3 PRO 412 OK 18 81 - 23 - ~3787=3, 2.9/3754=2, ~3779=2, ~3777=2...(11) HG LEU 86 - HD3 PRO 112 OK 18 81 - 22 - ~3787=3, 2.9/3754=2, ~3779=2, ~3777=2...(11) HG LEU 84 - HD3 PRO 412 OK 11 99 - 11 - ~3776=2, ~3793=1, ~3795=1, 3797/3.0=1 HG LEU 84 - HD3 PRO 112 OK 11 99 - 11 - ~3776=2, ~3793=1, ~3795=1, 3797/3.0=1 HG2 GLN 91 - HD3 PRO 412 lone 8 97 - 8 - HG2 GLN 91 - HD3 PRO 112 lone 7 97 - 8 - HG2 ARG 103 - HD3 PRO 412 lone 7 99 - 7 - HG2 ARG 103 - HD3 PRO 112 lone 6 99 - 6 - HB2 LEU 122 - HD3 PRO 412 lone 3 81 - 4 - HB2 LEU 122 - HD3 PRO 112 lone 3 81 - 4 - HG2 ARG 123 - HD3 PRO 412 lone 3 100 - 3 - HG2 ARG 123 - HD3 PRO 112 lone 3 100 - 3 - HB3 ARG 124 - HD3 PRO 412 lone 3 63 - 5 - HB3 ARG 124 - HD3 PRO 112 lone 3 63 - 5 - Peak 3756 from c13no.peaks (1.90, 3.81, 51.57 ppm; 4.52 A): 4 out of 20 assignments used, quality = 1.00: HB3 PRO 112 + HD3 PRO 112 OK 98 98 - 100 - 3.0=100 HB3 PRO 112 + HD3 PRO 412 OK 95 98 - 97 - 2.3/3757=15, ~488=14, ~1050=13, ~3770=12...(59) HB3 GLU 113 + HD3 PRO 412 OK 55 85 - 65 - ~3771=5, 4.0/3816=5, 7.3/3757=5, 3.0/1431=4...(34) HB3 GLU 113 + HD3 PRO 112 OK 51 85 - 60 - 8.2=16, 4.0/3816=6, ~3771=5, 3785/2.3=4...(25) HB3 PRO 109 - HD3 PRO 412 OK 44 95 - 47 - 1261/4.8=5, 3.9/562=4, ~3679=4, ~3673=4...(22) HB3 PRO 109 - HD3 PRO 112 OK 38 95 - 41 - 3700/4.8=5, 3.9/562=4, ~3679=4, ~3673=3...(18) QB ALA 61 - HD3 PRO 112 OK 32 99 - 32 - 5.8/3754=3, 1603=3, 1604/3.6=2, 3785/2.3=2...(12) HB2 ARG 74 - HD3 PRO 412 OK 31 78 - 40 - 3.0/3761=3, ~2651=3, 2652/1.8=3, ~2654=3...(24) QB ALA 61 - HD3 PRO 412 OK 31 99 - 31 - 5.8/3754=3, 1603=3, 1604/3.6=3, 3785/2.3=2...(11) HB2 ARG 74 - HD3 PRO 112 OK 30 78 - 39 - 3.0/3761=3, ~2651=3, 2652/1.8=3, ~2654=3...(24) HG LEU 96 - HD3 PRO 412 poor 8 71 - 11 - HG LEU 96 - HD3 PRO 112 poor 8 71 - 11 - HB3 ARG 103 - HD3 PRO 412 lone 8 89 - 8 - HB3 ARG 103 - HD3 PRO 112 lone 7 89 - 8 - HB2 ARG 124 - HD3 PRO 412 lone 6 100 - 6 - QB ARG 46 - HD3 PRO 412 lone 6 71 - 8 - HB2 LYS 80 - HD3 PRO 412 lone 6 68 - 9 - HB2 ARG 124 - HD3 PRO 112 lone 6 100 - 6 - QB ARG 46 - HD3 PRO 112 lone 6 71 - 8 - HB2 LYS 80 - HD3 PRO 112 lone 6 68 - 9 - Peak 3757 from c13no.peaks (2.53, 3.81, 51.57 ppm; 4.45 A): 2 out of 6 assignments used, quality = 1.00: HG2 PRO 112 + HD3 PRO 112 OK 97 97 - 100 - 2.3=100 HG2 PRO 112 + HD3 PRO 412 OK 93 97 - 96 - 1050/2.3=19, 3770/1.8=18, 488/3.0=16, ~1050=14...(47) HB3 CYS 69 - HD3 PRO 412 poor 9 87 - 10 - 2541=2, 1.8/2546=1, 3770/1.8=1 HB3 CYS 69 - HD3 PRO 112 lone 9 87 - 10 - 2541=2, 1.8/2546=1 HG2 GLN 59 - HD3 PRO 112 poor 8 73 - 11 - HG2 GLN 59 - HD3 PRO 412 poor 8 73 - 11 - Peak 3758 from c13no.peaks (2.29, 3.81, 51.57 ppm; 4.77 A): 12 out of 30 assignments used, quality = 0.95: HG2 PRO 97 + HD3 PRO 412 OK 32 100 - 32 - 2.3/3759=5, ~3771=3, ~3378=2, 3407=2...(14) HG2 PRO 97 + HD3 PRO 112 OK 32 100 - 32 - 2.3/3759=5, ~3771=3, ~3378=2, 3407=2...(14) HG3 GLU 114 + HD3 PRO 412 OK 29 87 - 33 - 3863/4.8=8, 3866/5.6=4, 4.8/571=3, 3741/3.6=3...(14) HG3 GLU 114 + HD3 PRO 112 OK 26 87 - 30 - 3863/4.8=8, 3866/5.6=4, 4.8/571=3, 3741/3.6=3...(9) HB2 GLN 64 + HD3 PRO 412 OK 20 100 - 20 - 3.0/3761=2, 7.2/3754=2, 160/1.8=1, 4.6/203=1...(7) HB2 GLN 64 + HD3 PRO 112 OK 20 100 - 20 - 3.0/3761=2, 7.2/3754=2, 160/1.8=1, 2330/4.6=1...(7) QB GLN 107 + HD3 PRO 412 OK 19 97 - 20 - ~526=4, 3.2/528=3, 3621/4.8=2, 8.7/3816=1...(6) QB GLN 107 + HD3 PRO 112 OK 19 97 - 20 - ~526=4, 3.2/528=3, 3621/4.8=2, 8.7/3816=1...(7) HB2 LEU 89 + HD3 PRO 412 OK 18 78 - 23 - ~3787=4, 1.8/3754=3, 3.1/3753=3, ~3776=2...(10) HB2 LEU 89 + HD3 PRO 112 OK 18 78 - 23 - ~3787=4, 1.8/3754=3, 3.1/3753=3, ~3776=2...(10) HG2 PRO 58 + HD3 PRO 112 OK 13 65 - 19 - 2.3/3759=3, ~2137=2, 2.3/2134=1, 2.3/2146=1 HG2 PRO 58 + HD3 PRO 412 OK 13 65 - 19 - 2.3/3759=3, ~2137=2, 2.3/2134=1, 2.3/2146=1 HB VAL 119 - HD3 PRO 412 lone 7 87 - 8 - ~3778=1, 6.6/3938=1, ~3788=1 HG3 GLU 85 - HD3 PRO 112 poor 6 60 - 11 - 3036/4.8=5, 7.5/3754=1 HB VAL 119 - HD3 PRO 112 lone 6 87 - 7 - 6.6/3938=1, ~3778=1 HG3 GLU 85 - HD3 PRO 412 poor 6 60 - 11 - 3036/4.8=6, 7.5/3754=1 HB2 PRO 126 - HD3 PRO 412 lone 6 73 - 8 - 2.2/3759=1, 6.5/288=1 HB2 PRO 126 - HD3 PRO 112 lone 6 73 - 8 - 2.2/3759=1, 6.5/288=1 HB2 PRO 38 - HD3 PRO 412 lone 5 81 - 6 - 2.2/3759=1 HB2 PRO 38 - HD3 PRO 112 lone 5 81 - 6 - 2.2/3759=1 QG GLU 125 - HD3 PRO 412 lone 5 90 - 5 - QG GLU 125 - HD3 PRO 112 lone 4 90 - 5 - QG GLU 54 - HD3 PRO 112 lone 3 73 - 4 - QG GLU 54 - HD3 PRO 412 lone 3 73 - 4 - HG2 PRO 40 - HD3 PRO 112 lone 2 81 - 2 - HG2 PRO 40 - HD3 PRO 412 lone 2 81 - 2 - HG2 GLU 41 - HD3 PRO 412 lone 2 63 - 3 - HG2 GLU 41 - HD3 PRO 112 lone 2 63 - 3 - HG3 GLU 76 - HD3 PRO 112 lone 2 100 - 2 - HG3 GLU 76 - HD3 PRO 412 lone 2 100 - 2 - Peak 3759 from c13no.peaks (2.05, 3.81, 51.57 ppm; 4.32 A): 6 out of 22 assignments used, quality = 0.68: HB3 PRO 97 + HD3 PRO 412 OK 23 90 - 26 - 3771/1.8=4, 2.3/3758=3, 3399=1, ~3393=1...(7) HB3 PRO 97 + HD3 PRO 112 OK 23 90 - 26 - 3771/1.8=4, 2.3/3758=3, 3399=1, ~3393=1...(7) QB GLU 99 + HD3 PRO 412 OK 17 100 - 17 - 3771/1.8=2, 2.5/3761=2, 5.6/1616=1, 6.3/3755=1 QB GLU 99 + HD3 PRO 112 OK 16 100 - 17 - 3771/1.8=2, 2.5/3761=2, 5.6/1616=1 HB3 PRO 58 + HD3 PRO 412 OK 12 73 - 16 - ~2137=2, 2.3/3758=1, 1.8/2134=1, 4.1/834=1 HB3 PRO 58 + HD3 PRO 112 OK 12 73 - 16 - ~2137=2, 2.3/3758=1, 1.8/2134=1, 4.1/834=1 HB2 GLN 101 - HD3 PRO 412 lone 9 99 - 9 - 3771/1.8=1 HB2 GLN 101 - HD3 PRO 112 lone 9 99 - 9 - 3771/1.8=1 HG3 GLN 101 - HD3 PRO 412 lone 8 100 - 8 - 3771/1.8=1 HG3 GLN 101 - HD3 PRO 112 lone 8 100 - 8 - 3771/1.8=1 QG PRO 126 - HD3 PRO 412 lone 6 89 - 7 - QG PRO 126 - HD3 PRO 112 lone 6 89 - 6 - QG PRO 38 - HD3 PRO 412 lone 5 100 - 4 - QG PRO 38 - HD3 PRO 112 lone 5 100 - 4 - HB2 GLU 125 - HD3 PRO 412 lone 4 99 - 4 - HB2 GLU 125 - HD3 PRO 112 lone 4 99 - 4 - HG LEU 68 - HD3 PRO 412 lone 3 97 - 3 - HB2 GLU 41 - HD3 PRO 412 lone 3 100 - 3 - HB2 GLU 41 - HD3 PRO 112 lone 3 100 - 3 - HG LEU 68 - HD3 PRO 112 lone 3 97 - 3 - HB3 PRO 38 - HD3 PRO 412 lone 1 60 - 2 - HB3 PRO 38 - HD3 PRO 112 lone 1 60 - 2 - Peak 3760 from c13no.peaks (3.81, 4.13, 51.57 ppm; 3.62 A): 6 out of 32 assignments used, quality = 1.00: HD3 PRO 112 + HD2 PRO 112 OK 100 100 - 100 - 1.8=100 HD3 PRO 112 + HD2 PRO 412 OK 88 100 - 88 - 3761=12, 2.3/3770=11, 3757/2.3=10, 3764/3.8=9...(43) HA GLU 113 + HD2 PRO 412 OK 55 96 - 57 - 2.9/549=7, 6.3/3770=4, 3.0/3771=4, 3854/3.0=3...(31) HA3 GLY 110 + HD2 PRO 412 OK 50 98 - 51 - 5.3/3765=6, 3717/4.8=5, ~480=3, 5.9/3733=3...(30) HA GLU 113 + HD2 PRO 112 OK 50 96 - 52 - 7.2=13, 2.9/549=7, 3.0/3771=4, 3854/3.0=4...(23) HA3 GLY 110 + HD2 PRO 112 OK 49 98 - 50 - 6.9=14, 5.3/3732=5, 5.9/3733=4, 5.9/3734=4...(22) HD2 PRO 97 - HD2 PRO 412 OK 18 99 - 19 - 3.0/3771=2, ~3759=2, ~3758=1, ~3378=1 HD2 PRO 97 - HD2 PRO 112 OK 18 99 - 19 - 3.0/3771=2, ~3759=2, ~3758=1, ~3378=1 HD3 PRO 58 - HD2 PRO 412 OK 11 100 - 11 - 3.0/2137=1 HD3 PRO 58 - HD2 PRO 112 OK 11 100 - 11 - 3.0/2137=1 HA LEU 62 - HD2 PRO 112 poor 9 60 - 16 - 3.0/3774=3, ~3754=2 HA LEU 62 - HD2 PRO 412 poor 9 60 - 15 - 3.0/3774=3, ~3754=2 HA VAL 104 - HD2 PRO 412 lone 7 95 - 8 - 3.6/513=1 HA ARG 66 - HD2 PRO 412 lone 7 97 - 7 - HA VAL 104 - HD2 PRO 112 lone 7 95 - 7 - 3.6/513=1 HA ARG 66 - HD2 PRO 112 lone 7 97 - 7 - QA GLY 128 - HD2 PRO 412 lone 4 63 - 7 - 3499/5.6=2, ~288=2 QA GLY 128 - HD2 PRO 112 lone 4 63 - 7 - 3499/5.6=2, ~288=2 HD3 PRO 98 - HD2 PRO 412 lone 4 71 - 6 - 3.8/3771=2 HD3 PRO 98 - HD2 PRO 112 lone 4 71 - 6 - 3.8/3771=2 HD2 PRO 126 - HD2 PRO 412 lone 4 96 - 4 - HD2 PRO 126 - HD2 PRO 112 lone 4 96 - 4 - HA GLU 81 - HD2 PRO 112 lone 3 76 - 4 - HA GLU 81 - HD2 PRO 412 lone 3 76 - 4 - HA LYS 80 - HD2 PRO 412 lone 3 83 - 4 - HA LYS 80 - HD2 PRO 112 lone 3 83 - 4 - HA ARG 48 - HD2 PRO 412 lone 3 73 - 4 - HA ARG 48 - HD2 PRO 112 lone 3 73 - 3 - HA2 GLY 94 - HD2 PRO 112 lone 2 78 - 2 - HA2 GLY 94 - HD2 PRO 412 lone 2 78 - 2 - HA GLU 54 - HD2 PRO 412 lone 2 81 - 2 - HA GLU 54 - HD2 PRO 112 lone 2 81 - 2 - Peak 3761 from c13no.peaks (4.13, 3.81, 51.57 ppm; 3.65 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 112 + HD3 PRO 112 OK 100 100 - 100 - 1.8=100 HD2 PRO 112 + HD3 PRO 412 OK 88 100 - 88 - 3770/2.3=11, 2.3/3757=10, 3.8/3764=9, 3765/3.8=9...(43) HA ARG 74 - HD3 PRO 412 OK 29 100 - 29 - 3781/2.3=3, 3783/2.3=3, 3799/3.0=2, 3802/3.0=2...(13) HA ARG 74 - HD3 PRO 112 OK 28 100 - 28 - 3781/2.3=3, 3783/2.3=3, 3799/3.0=2, 3802/3.0=2...(15) HA GLN 64 - HD3 PRO 412 OK 15 93 - 17 - 3783/2.3=1, 3781/2.3=1, 3.0/3758=1, 3799/3.0=1...(7) HA GLN 64 - HD3 PRO 112 OK 15 93 - 16 - 3783/2.3=1, 3781/2.3=1, 3.0/3758=1, 3799/3.0=1 HA GLU 99 - HD3 PRO 412 OK 14 89 - 15 - 2.5/3759=2, 6.4/3759=1, 3781/2.3=1 HA GLU 99 - HD3 PRO 112 OK 13 89 - 15 - 2.5/3759=2, 6.4/3759=1 HA ALA 102 - HD3 PRO 412 OK 10 100 - 10 - 1587/3.0=1 HA ALA 102 - HD3 PRO 112 lone 10 100 - 10 - 1587/3.0=1 HA PHE 50 - HD3 PRO 412 lone 9 99 - 9 - ~776=1 HA PHE 50 - HD3 PRO 112 lone 9 99 - 9 - ~776=1 HA PRO 98 - HD3 PRO 412 poor 7 65 - 10 - 5.0/3759=2, 5.2/3759=1, 5.6/3758=1 HA PRO 98 - HD3 PRO 112 poor 7 65 - 10 - 5.0/3759=2, 5.2/3759=1, 5.6/3758=1 Peak 3762 from c13no.peaks (4.30, 3.81, 51.57 ppm; 4.45 A): 4 out of 18 assignments used, quality = 1.00: HB2 SER 111 + HD3 PRO 112 OK 96 98 - 98 - 4.6=91, 3734/1.8=15, ~3733=11, ~3732=10...(22) HB2 SER 111 + HD3 PRO 412 OK 84 98 - 86 - 2.9/3764=16, 3726/3.8=13, 3734/1.8=13, ~3765=11...(33) HA2 GLY 110 + HD3 PRO 412 OK 50 83 - 61 - 5.3/3764=10, 3719/4.8=6, 3.0/562=5, 3.5/558=5...(31) HA2 GLY 110 + HD3 PRO 112 OK 50 83 - 61 - 6.9=27, 3.5/558=5, 3.0/562=5, 5.3/3730=4...(23) HA ARG 108 - HD3 PRO 412 OK 22 92 - 24 - 554/4.8=3, ~499=3, 3763/1.8=3, 6.7/3816=2...(11) HA ARG 108 - HD3 PRO 112 OK 20 92 - 22 - ~499=3, 554/4.8=3, 3763/1.8=3, 6.7/3816=2...(11) HA ALA 61 - HD3 PRO 412 OK 19 90 - 21 - 6.4/3754=2, 2.1/1603=2, 3763/1.8=2, 3.6/878=2...(8) HA ALA 61 - HD3 PRO 112 OK 19 90 - 21 - 6.4/3754=2, 2.1/1603=2, 3763/1.8=2, 3.6/878=2...(8) HA GLN 107 - HD3 PRO 412 OK 11 65 - 16 - ~526=3, 2.9/528=3, 2.5/3758=2, 3763/1.8=2 HA GLN 107 - HD3 PRO 112 OK 10 65 - 16 - ~526=3, 2.9/528=3, 2.5/3758=2, 3763/1.8=2 HB THR 56 - HD3 PRO 412 lone 7 97 - 7 - ~2110=1 HB THR 56 - HD3 PRO 112 lone 6 97 - 7 - ~2110=1 HA LEU 122 - HD3 PRO 412 lone 5 97 - 5 - HA LEU 122 - HD3 PRO 112 lone 5 97 - 5 - HA ALA 55 - HD3 PRO 412 lone 4 81 - 5 - HA ALA 55 - HD3 PRO 112 lone 4 81 - 5 - HA ARG 123 - HD3 PRO 412 lone 3 68 - 4 - HA ARG 123 - HD3 PRO 112 lone 2 68 - 3 - Peak 3763 from c13no.peaks (4.31, 4.13, 51.57 ppm; 4.18 A): 2 out of 18 assignments used, quality = 0.99: HB2 SER 111 + HD2 PRO 112 OK 92 100 - 92 - 4.6=75, 1.8/3733=14, 2.9/3732=14, 3728/1.8=8...(21) HB2 SER 111 + HD2 PRO 412 OK 82 100 - 82 - 3734=15, 2.9/3765=15, 1.8/3733=12, 3726/3.8=12...(31) HA2 GLY 110 - HD2 PRO 112 OK 39 65 - 60 - 6.9=22, 5.3/3732=7, 5.9/3733=5, 5.9/3734=5...(25) HA2 GLY 110 - HD2 PRO 412 OK 37 65 - 57 - 5.3/3765=8, 5.9/3733=5, 5.9/3734=5, 3762/1.8=4...(31) HA ARG 108 - HD2 PRO 412 OK 27 99 - 28 - 3.8/3679=4, 3.0/499=4, 3.8/3673=4, 554/4.8=3...(12) HA ARG 108 - HD2 PRO 112 OK 26 99 - 26 - 3.8/3679=4, 3.0/499=4, 3.8/3673=4, 554/4.8=3...(12) HA ALA 61 - HD2 PRO 412 OK 17 98 - 17 - 6.4/3774=3, 3762/1.8=2, 140/3.0=1, 550/5.6=1...(8) HA ALA 61 - HD2 PRO 112 OK 17 98 - 17 - 6.4/3774=3, 3762/1.8=2, 140/3.0=1, 2.1/3773=1...(8) HA GLN 107 - HD2 PRO 412 OK 16 83 - 19 - 2.9/526=5, 3.6/499=4, 6.8/3679=2, ~528=2...(7) HA GLN 107 - HD2 PRO 112 OK 16 83 - 19 - 2.9/526=4, 3.6/499=3, 6.8/3679=2, ~528=2...(7) HB THR 56 - HD2 PRO 412 lone 5 89 - 5 - ~2110=1 HB THR 56 - HD2 PRO 112 lone 5 89 - 5 - HA LEU 122 - HD2 PRO 412 lone 4 100 - 4 - HA LEU 122 - HD2 PRO 112 lone 4 100 - 4 - HA ARG 123 - HD2 PRO 412 lone 3 85 - 3 - HA ARG 123 - HD2 PRO 112 lone 3 85 - 3 - HA ALA 55 - HD2 PRO 412 lone 2 63 - 4 - HA ALA 55 - HD2 PRO 112 lone 2 63 - 4 - Peak 3764 from c13no.peaks (5.03, 3.81, 51.57 ppm; 3.93 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HD3 PRO 112 OK 99 99 - 100 - 3.8=100 HA SER 111 + HD3 PRO 412 OK 81 99 - 82 - 3765/1.8=16, 3767/2.3=12, 3766/2.3=11, 3723/4.8=8...(36) Peak 3765 from c13no.peaks (5.02, 4.13, 51.57 ppm; 4.06 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HD2 PRO 112 OK 100 100 - 100 - 3.8=100 HA SER 111 + HD2 PRO 412 OK 86 100 - 86 - 3764/1.8=17, 3732=16, 3767/2.3=13, 2.9/3733=9...(36) Peak 3766 from c13no.peaks (5.04, 1.82, 28.60 ppm; 4.93 A): 2 out of 2 assignments used, quality = 0.97: HA SER 111 + HG3 PRO 112 OK 84 90 - 93 - 5.7=65, 3767/1.8=17, 3732/2.3=16, 545/5.0=11...(29) HA SER 111 + HG3 PRO 412 OK 82 90 - 91 - 3764/2.3=20, 3767/1.8=17, 3765/2.3=15, 5.7/1050=11...(36) Peak 3767 from c13no.peaks (5.02, 2.54, 28.60 ppm; 4.86 A): 2 out of 2 assignments used, quality = 1.00: HA SER 111 + HG2 PRO 412 OK 93 100 - 93 - 3765/2.3=20, 3764/2.3=20, 3766/1.8=16, 3.8/3770=15...(37) HA SER 111 + HG2 PRO 112 OK 93 100 - 93 - 5.7=62, 3732/2.3=18, 3766/1.8=16, 545/5.0=12...(30) Peak 3768 from c13no.peaks (3.98, 4.13, 51.57 ppm; 4.15 A): 4 out of 26 assignments used, quality = 1.00: HA PRO 112 + HD2 PRO 112 OK 100 100 - 100 - 3.6=100 HB3 SER 111 + HD2 PRO 112 OK 89 97 - 91 - 4.6=74, 1.8/3734=14, 2.9/3732=13, ~3767=8...(19) HA PRO 112 + HD2 PRO 412 OK 86 100 - 86 - 485/2.3=13, 3.8/3770=11, 1036=11, ~488=10...(33) HB3 SER 111 + HD2 PRO 412 OK 80 97 - 83 - 3733=15, 2.9/3765=15, 1.8/3734=12, 3723/3.8=12...(30) HD2 PRO 75 - HD2 PRO 412 OK 22 90 - 24 - 4.5/2651=2, 2684/2.3=2, 4.8/2654=2, 2686/3.0=2...(13) HD2 PRO 75 - HD2 PRO 112 OK 21 90 - 24 - 4.5/2651=2, 4.8/2654=2, 2684/2.3=2, 2686/3.0=2...(13) HA GLN 105 - HD2 PRO 412 OK 14 97 - 14 - 3.0/513=2, 3.6/522=1, 7.0/526=1, 459/3.0=1 HA GLN 105 - HD2 PRO 112 OK 14 97 - 14 - 3.0/513=2, 3.6/522=1, 7.0/526=1, 459/3.0=1 HA ILE 100 - HD2 PRO 412 OK 12 65 - 18 - 3.0/3772=2, ~3777=2, ~3755=1, ~3789=1...(12) HA ILE 100 - HD2 PRO 112 OK 12 65 - 18 - 3.0/3772=2, ~3777=2, ~3755=1, ~3789=1...(10) HA PHE 92 - HD2 PRO 412 lone 8 98 - 8 - ~1166=1 HA PHE 92 - HD2 PRO 112 lone 8 98 - 8 - ~1166=1 HA ARG 46 - HD2 PRO 412 lone 7 100 - 7 - 1049/2.3=1 QA GLY 127 - HD2 PRO 412 lone 7 90 - 8 - ~288=2 HA ARG 46 - HD2 PRO 112 lone 7 100 - 7 - 1049/2.3=1 QA GLY 127 - HD2 PRO 112 lone 7 90 - 8 - ~288=2 HA GLN 91 - HD2 PRO 112 lone 7 93 - 7 - 379/2.3=1 HA GLN 91 - HD2 PRO 412 lone 6 93 - 7 - 379/2.3=1 HA GLN 59 - HD2 PRO 412 poor 6 63 - 10 - ~3811=1 HA GLN 59 - HD2 PRO 112 poor 6 63 - 10 - HA GLN 71 - HD2 PRO 412 lone 6 100 - 6 - 8.8/3775=1 HA GLN 71 - HD2 PRO 112 lone 6 100 - 6 - QA GLY 121 - HD2 PRO 412 lone 4 99 - 4 - QA GLY 121 - HD2 PRO 112 lone 4 99 - 3 - HB3 SER 79 - HD2 PRO 412 lone 2 95 - 2 - HB3 SER 79 - HD2 PRO 112 lone 2 95 - 2 - Peak 3769 from c13no.peaks (3.98, 3.81, 51.57 ppm; 4.16 A): 4 out of 26 assignments used, quality = 1.00: HA PRO 112 + HD3 PRO 112 OK 100 100 - 100 - 3.6=100 HB3 SER 111 + HD3 PRO 112 OK 89 97 - 92 - 4.6=74, 3733/1.8=14, ~3734=10, ~3732=9...(18) HA PRO 112 + HD3 PRO 412 OK 84 100 - 84 - 485/2.3=13, ~488=10, 3.8/3757=10, 4.8/3764=9...(36) HB3 SER 111 + HD3 PRO 412 OK 79 97 - 81 - 2.9/3764=15, 3733/1.8=12, 3723/3.8=12, ~3765=10...(29) HD2 PRO 75 - HD3 PRO 412 OK 19 90 - 21 - 3.8/3761=2, 2684/2.3=2, 2686/3.0=2, 3768/1.8=2...(11) HD2 PRO 75 - HD3 PRO 112 OK 19 90 - 21 - 3.8/3761=2, 2684/2.3=2, 2686/3.0=2, 3768/1.8=1...(11) HA ILE 100 - HD3 PRO 412 OK 15 65 - 23 - 3.0/3755=2, 3.2/1616=2, 5.2/3759=2, 3.9/3480=2...(13) HA ILE 100 - HD3 PRO 112 OK 15 65 - 23 - 3.0/3755=2, 3.2/1616=2, 5.2/3759=2, 3.9/3480=2...(12) HA GLN 105 - HD3 PRO 412 OK 13 97 - 13 - 3.0/515=1, 3.6/524=1, ~513=1, 459/3.0=1 HA GLN 105 - HD3 PRO 112 OK 13 97 - 13 - 3.0/515=1, 3.6/524=1, ~513=1, 459/3.0=1 HA PHE 92 - HD3 PRO 412 lone 9 98 - 10 - ~1166=1 HA GLN 59 - HD3 PRO 412 poor 9 63 - 15 - 2.9/834=1, 4.9/3759=1, ~3811=1 HA GLN 59 - HD3 PRO 112 poor 9 63 - 15 - 2.9/834=1, 4.9/3759=1 HA PHE 92 - HD3 PRO 112 lone 9 98 - 9 - ~1166=1 HA ARG 46 - HD3 PRO 412 lone 8 100 - 8 - 1049/2.3=1 HA GLN 91 - HD3 PRO 412 lone 8 93 - 8 - 379/2.3=1 QA GLY 127 - HD3 PRO 412 lone 8 90 - 9 - 2.5/288=2 HA ARG 46 - HD3 PRO 112 lone 8 100 - 8 - 1049/2.3=1 HA GLN 91 - HD3 PRO 112 lone 8 93 - 8 - 379/2.3=1 QA GLY 127 - HD3 PRO 112 lone 8 90 - 8 - 2.5/288=2 HA GLN 71 - HD3 PRO 412 lone 6 100 - 6 - HA GLN 71 - HD3 PRO 112 lone 6 100 - 6 - QA GLY 121 - HD3 PRO 412 lone 4 99 - 4 - QA GLY 121 - HD3 PRO 112 lone 4 99 - 4 - HB3 SER 79 - HD3 PRO 412 lone 3 95 - 3 - HB3 SER 79 - HD3 PRO 112 lone 3 95 - 3 - Peak 3770 from c13no.peaks (2.53, 4.13, 51.57 ppm; 4.44 A): 2 out of 4 assignments used, quality = 1.00: HG2 PRO 112 + HD2 PRO 112 OK 100 100 - 100 - 2.3=100 HG2 PRO 112 + HD2 PRO 412 OK 97 100 - 97 - 1050/2.3=20, 488/3.0=17, 3757/1.8=16, ~1050=14...(47) HB3 CYS 69 - HD2 PRO 412 lone 6 71 - 8 - 3757/1.8=2, ~2546=1 HB3 CYS 69 - HD2 PRO 112 lone 5 71 - 7 - 3757/1.8=1, ~2546=1 Peak 3771 from c13no.peaks (2.04, 4.13, 51.57 ppm; 4.47 A): 6 out of 22 assignments used, quality = 0.83: HB2 GLU 113 + HD2 PRO 412 OK 40 65 - 62 - 4.0/549=8, 1268/5.6=6, 7.3/3770=5, 1.8/2652=4...(31) HB2 GLU 113 + HD2 PRO 112 OK 37 65 - 56 - 8.2=16, 1268/5.6=8, 1.8/2652=4, 3.0/3760=4...(25) HB3 PRO 97 + HD2 PRO 412 OK 24 98 - 25 - 3759/1.8=5, ~3758=2, ~3393=2, ~3378=1...(8) HB3 PRO 97 + HD2 PRO 112 OK 24 98 - 24 - 3759/1.8=5, ~3758=2, ~3393=2, ~3378=1...(8) QB GLU 99 + HD2 PRO 412 OK 13 100 - 13 - 3759/1.8=4, ~3761=1 QB GLU 99 + HD2 PRO 112 OK 13 100 - 13 - 3759/1.8=4, ~3761=1 HG3 GLN 101 - HD2 PRO 412 lone 7 98 - 7 - 3759/1.8=2, ~3759=1 HG3 GLN 101 - HD2 PRO 112 lone 7 98 - 7 - 3759/1.8=2, ~3759=1 HB2 GLN 101 - HD2 PRO 412 lone 7 95 - 7 - 3759/1.8=2, ~3759=1 HB2 GLN 101 - HD2 PRO 112 lone 6 95 - 7 - 3759/1.8=2, ~3759=1 QG PRO 38 - HD2 PRO 412 lone 5 100 - 5 - 3759/1.8=1 QG PRO 38 - HD2 PRO 112 lone 5 100 - 5 - 3759/1.8=1 QG PRO 126 - HD2 PRO 412 lone 4 73 - 6 - 3759/1.8=1 QG PRO 126 - HD2 PRO 112 lone 4 73 - 6 - 3759/1.8=1 HB2 GLU 125 - HD2 PRO 412 lone 3 92 - 3 - HB2 GLU 125 - HD2 PRO 112 lone 3 92 - 3 - HB2 GLU 41 - HD2 PRO 412 lone 3 99 - 3 - HB2 GLU 41 - HD2 PRO 112 lone 3 99 - 3 - HG LEU 68 - HD2 PRO 412 lone 2 100 - 2 - HG LEU 68 - HD2 PRO 112 lone 2 100 - 2 - QB GLU 54 - HD2 PRO 112 lone 2 68 - 2 - QB GLU 54 - HD2 PRO 412 lone 2 68 - 2 - Peak 3772 from c13no.peaks (1.83, 4.13, 51.57 ppm; 4.29 A): 2 out of 22 assignments used, quality = 1.00: HG3 PRO 112 + HD2 PRO 112 OK 100 100 - 100 - 2.3=100 HG3 PRO 112 + HD2 PRO 412 OK 95 100 - 95 - 1050/2.3=19, 1.8/3770=17, ~1050=13, 3781=12...(44) HB ILE 100 - HD2 PRO 412 OK 26 96 - 28 - 3755/1.8=3, 3786/2.3=2, ~3777=2, ~3789=2...(13) HB ILE 100 - HD2 PRO 112 OK 26 96 - 27 - 3755/1.8=3, 3786/2.3=2, ~3777=2, ~3789=2...(12) HB3 ARG 74 - HD2 PRO 412 OK 23 60 - 38 - 2.5/2654=4, 1.8/2652=3, 3.2/2653=3, 2651=3...(24) HB3 ARG 74 - HD2 PRO 112 OK 22 60 - 37 - 2.5/2654=4, 1.8/2652=3, 3.2/2653=3, 2651=3...(24) HG LEU 87 - HD2 PRO 412 OK 18 87 - 21 - ~3776=3, 3786/2.3=2, ~3795=2, ~3793=2...(12) HG LEU 87 - HD2 PRO 112 OK 17 87 - 20 - ~3776=3, 3786/2.3=2, ~3795=2, ~3793=2...(11) HG LEU 86 - HD2 PRO 412 OK 17 81 - 22 - ~3787=3, 2.9/3774=2, ~3779=2, ~3777=2...(10) HG LEU 86 - HD2 PRO 112 OK 17 81 - 21 - ~3787=3, 2.9/3774=2, ~3779=2, ~3777=2...(10) HG LEU 84 - HD2 PRO 412 OK 10 99 - 10 - ~3776=2, ~3793=1, ~3795=1, 3797/3.0=1 HG LEU 84 - HD2 PRO 112 lone 10 99 - 10 - ~3776=2, ~3793=1, ~3795=1 HG2 GLN 91 - HD2 PRO 412 lone 6 97 - 6 - HG2 GLN 91 - HD2 PRO 112 lone 5 97 - 6 - HG2 ARG 103 - HD2 PRO 412 lone 5 99 - 5 - HG2 ARG 103 - HD2 PRO 112 lone 5 99 - 5 - HB2 LEU 122 - HD2 PRO 412 lone 3 81 - 4 - HB2 LEU 122 - HD2 PRO 112 lone 3 81 - 4 - HG2 ARG 123 - HD2 PRO 412 lone 3 100 - 3 - HG2 ARG 123 - HD2 PRO 112 lone 3 100 - 3 - HB3 ARG 124 - HD2 PRO 412 lone 3 63 - 4 - HB3 ARG 124 - HD2 PRO 112 lone 2 63 - 4 - Peak 3773 from c13no.peaks (1.90, 4.13, 51.57 ppm; 4.43 A): 4 out of 20 assignments used, quality = 1.00: HB3 PRO 112 + HD2 PRO 112 OK 98 98 - 100 - 3.0=100 HB3 PRO 112 + HD2 PRO 412 OK 95 98 - 97 - 2.3/3770=16, ~488=13, ~1050=12, 3799=11...(56) HB3 GLU 113 + HD2 PRO 412 OK 55 85 - 65 - 4.0/549=8, 1.8/3771=7, 7.3/3770=5, 3785/2.3=4...(34) HB3 GLU 113 + HD2 PRO 112 OK 50 85 - 60 - 8.2=16, 4.0/549=8, 1.8/3771=7, 3785/2.3=4...(26) HB3 PRO 109 - HD2 PRO 412 OK 44 95 - 47 - 3.0/3679=6, 1261/4.8=5, 3.0/3673=5, 3.9/3815=4...(24) HB3 PRO 109 - HD2 PRO 112 OK 41 95 - 43 - 3.0/3679=6, 3700/4.8=5, 3.0/3673=5, 3.9/3815=4...(19) HB2 ARG 74 - HD2 PRO 412 OK 31 78 - 40 - 1.8/2651=4, 2.5/2654=4, 3.2/2653=3, 2652=3...(23) HB2 ARG 74 - HD2 PRO 112 OK 31 78 - 40 - 1.8/2651=4, 2.5/2654=4, 3.2/2653=3, 2652=3...(23) QB ALA 61 - HD2 PRO 112 OK 24 99 - 24 - 5.8/3774=3, 1604/3.6=2, 1603/1.8=2, 3785/2.3=2...(9) QB ALA 61 - HD2 PRO 412 OK 23 99 - 23 - 5.8/3774=3, 1604/3.6=3, 1603/1.8=2, 3785/2.3=2...(9) HB3 ARG 103 - HD2 PRO 412 lone 6 89 - 7 - HB3 ARG 103 - HD2 PRO 112 lone 6 89 - 6 - HG LEU 96 - HD2 PRO 412 lone 5 71 - 8 - HG LEU 96 - HD2 PRO 112 lone 5 71 - 8 - QB ARG 46 - HD2 PRO 412 lone 5 71 - 7 - HB2 ARG 124 - HD2 PRO 412 lone 5 100 - 5 - QB ARG 46 - HD2 PRO 112 lone 5 71 - 7 - HB2 ARG 124 - HD2 PRO 112 lone 5 100 - 5 - HB2 LYS 80 - HD2 PRO 412 lone 4 68 - 6 - HB2 LYS 80 - HD2 PRO 112 lone 4 68 - 6 - Peak 3774 from c13no.peaks (1.33, 4.13, 51.57 ppm; 5.30 A): 4 out of 10 assignments used, quality = 0.94: HB3 LEU 62 + HD2 PRO 412 OK 66 92 - 72 - ~3748=10, ~3791=9, ~3750=9, ~3792=9...(22) HB3 LEU 62 + HD2 PRO 112 OK 65 92 - 71 - ~3748=10, ~3791=9, ~3750=9, ~3792=9...(21) HB3 LEU 65 + HD2 PRO 412 OK 26 83 - 32 - 3754/1.8=5, ~3776=4, ~3790=3, ~3795=3...(10) HB3 LEU 65 + HD2 PRO 112 OK 25 83 - 31 - 3754/1.8=5, ~3776=4, ~3790=3, ~3795=3...(10) HB3 LEU 86 - HD2 PRO 412 OK 25 98 - 25 - 3754/1.8=4, 3787/2.3=2, ~3777=2, 3064/2.3=2...(14) HB3 LEU 86 - HD2 PRO 112 OK 25 98 - 25 - 3754/1.8=4, 3787/2.3=2, 3064/2.3=2, ~3777=2...(12) HB3 LEU 89 - HD2 PRO 412 OK 22 100 - 23 - 3754/1.8=4, 3.1/3775=3, ~3776=3, ~3753=3...(9) HB3 LEU 89 - HD2 PRO 112 OK 22 100 - 22 - 3754/1.8=4, 3.1/3775=3, ~3776=3, ~3753=3...(9) ?HB3 LEU 73 - HD2 PRO 412 lone 1 85 - 2 - ?HB3 LEU 73 - HD2 PRO 112 lone 1 85 - 2 - Peak 3775 from c13no.peaks (0.79, 4.13, 51.57 ppm; 4.70 A): 5 out of 10 assignments used, quality = 0.93: HG LEU 73 + HD2 PRO 412 OK 54 100 - 54 - 3753/1.8=8, ~3747=5, ~3749=5, ~3752=4...(21) HG LEU 73 + HD2 PRO 112 OK 51 100 - 51 - 3753/1.8=8, ~3747=5, ~3749=5, ~3752=4...(20) ?HB3 LEU 73 + HD2 PRO 412 OK 37 98 - 38 - 3753/1.8=7, 1264/4.8=6, 3737/3.8=6, 3790/2.3=5...(14) ?HB3 LEU 73 + HD2 PRO 112 OK 35 98 - 36 - 3753/1.8=6, 3737/3.8=6, 1264/4.8=5, 3790/2.3=4...(13) QD1 LEU 89 + HD2 PRO 412 OK 24 68 - 36 - 3193/3.8=9, 3194/4.8=6, 3753/1.8=4, ~3776=3...(15) QD1 LEU 89 - HD2 PRO 112 OK 24 68 - 35 - 3193/3.8=9, 3194/4.8=6, 3753/1.8=4, ~3776=3...(15) QD2 LEU 93 - HD2 PRO 412 OK 20 99 - 21 - 3753/1.8=3, 1264/4.8=2, 3737/3.8=2, 3278/3.6=2...(9) QD2 LEU 93 - HD2 PRO 112 OK 20 99 - 20 - 3753/1.8=3, 1264/4.8=2, 3737/3.8=2, 3278/3.6=1...(9) QD1 LEU 45 - HD2 PRO 412 lone 5 57 - 9 - 3193/3.8=2, 3194/4.8=1 QD1 LEU 45 - HD2 PRO 112 lone 5 57 - 9 - 3193/3.8=2, 3194/4.8=1 Peak 3776 from c13no.peaks (0.75, 1.82, 28.60 ppm; 3.34 A): 10 out of 12 assignments used, quality = 0.88: QD1 LEU 65 + HG3 PRO 412 OK 24 100 - 24 - 3793/2.3=3, 3795/2.3=3, 3744/3.8=3, 3.1/3779=2...(9) QD1 LEU 65 + HG3 PRO 112 OK 23 100 - 23 - 3795/2.3=3, 3793/2.3=3, 3744/3.8=2, 3.1/3779=2...(8) ?HB3 LEU 73 + HG3 PRO 412 OK 22 96 - 23 - 3744/3.8=4, 3793/2.3=4, 3795/2.3=4, 3790/1.8=3...(6) ?HB3 LEU 73 + HG3 PRO 112 OK 21 96 - 22 - 3744/3.8=4, 3793/2.3=4, 3795/2.3=4, 3790/1.8=3...(6) QD1 LEU 87 + HG3 PRO 412 OK 21 93 - 23 - 6.6/3778=3, 3793/2.3=2, 3795/2.3=2, 3744/3.8=2...(8) QD1 LEU 87 + HG3 PRO 112 OK 20 93 - 22 - 6.6/3778=3, 3793/2.3=2, 3795/2.3=2, 3744/3.8=2...(8) QD2 LEU 89 + HG3 PRO 412 OK 17 90 - 19 - 6.5/3778=3, 4.8/3813=2, 3793/2.3=2, 3795/2.3=2...(9) QD2 LEU 89 + HG3 PRO 112 OK 17 90 - 19 - 6.5/3778=3, 4.8/3813=2, 3795/2.3=2, 3793/2.3=2...(9) QD1 LEU 84 + HG3 PRO 412 OK 11 93 - 12 - 3793/2.3=1, 3744/3.8=1, 3795/2.3=1, 2995=1 QD1 LEU 84 + HG3 PRO 112 OK 10 93 - 11 - 3793/2.3=1, 3744/3.8=1, 3795/2.3=1, 2995=1 QD2 LEU 45 - HG3 PRO 412 lone 3 73 - 4 - QD2 LEU 45 - HG3 PRO 112 lone 3 73 - 4 - Peak 3777 from c13no.peaks (0.90, 1.82, 28.60 ppm; 3.65 A): 6 out of 22 assignments used, quality = 0.91: QG1 VAL 88 + HG3 PRO 412 OK 46 100 - 46 - 2.1/3778=12, ~3149=11, ~3788=6, 3789/1.8=4...(10) QG1 VAL 88 + HG3 PRO 112 OK 45 100 - 45 - ~3149=11, 2.1/3778=11, ~3788=6, 3789/1.8=4...(10) QG2 ILE 100 + HG3 PRO 412 OK 30 99 - 30 - 625=3, 3789/1.8=2, 3796/2.3=2, 3794/2.3=2...(14) QG2 ILE 100 + HG3 PRO 112 OK 29 99 - 30 - 625=3, 3789/1.8=2, 3796/2.3=2, 3794/2.3=2...(13) QD2 LEU 86 + HG3 PRO 412 OK 22 90 - 24 - 3.1/3779=2, 8.0/3778=2, ~3787=2, 3789/1.8=2...(8) QD2 LEU 86 + HG3 PRO 112 OK 21 90 - 24 - 3.1/3779=2, 8.0/3778=2, ~3787=2, 3789/1.8=2...(8) QD2 LEU 118 - HG3 PRO 412 OK 17 98 - 18 - 3938/2.3=2, 3796/2.3=2, 3794/2.3=2, 3789/1.8=1...(6) QD2 LEU 118 - HG3 PRO 112 OK 17 98 - 17 - 3938/2.3=2, 3796/2.3=2, 3794/2.3=2, 3789/1.8=1...(6) QD1 ILE 100 - HG3 PRO 412 OK 16 68 - 24 - 3.0/625=2, 2.1/627=2, 2.1/629=2, 631=1...(10) QD1 ILE 100 - HG3 PRO 112 OK 16 68 - 23 - 3.0/625=2, 2.1/627=2, 2.1/629=2, 631=1...(10) QD1 LEU 118 - HG3 PRO 412 poor 10 68 - 15 - 3941/2.3=1, ~3938=1, 3796/2.3=1, ~3796=1...(6) QD1 LEU 118 - HG3 PRO 112 poor 10 68 - 14 - 3941/2.3=1, ~3938=1, 3796/2.3=1, ~3796=1...(6) ?HB3 LEU 73 - HG3 PRO 412 lone 9 100 - 9 - 3796/2.3=1, 3794/2.3=1, 3743/3.8=1, 3789/1.8=1 HB3 LEU 96 - HG3 PRO 412 lone 8 93 - 9 - 4.8/3378=1 ?HB3 LEU 73 - HG3 PRO 112 lone 8 100 - 8 - 3796/2.3=1, 3743/3.8=1, 3794/2.3=1 HB3 LEU 96 - HG3 PRO 112 lone 8 93 - 9 - 4.8/3378=1 QG1 VAL 77 - HG3 PRO 412 lone 6 100 - 6 - QD1 LEU 93 - HG3 PRO 412 lone 6 60 - 9 - 3.1/3779=1, ~3753=1, ~3775=1 QG1 VAL 77 - HG3 PRO 112 lone 5 100 - 5 - QD1 LEU 93 - HG3 PRO 112 lone 5 60 - 9 - 3.1/3779=1, ~3753=1, ~3775=1 QG2 VAL 77 - HG3 PRO 412 lone 4 83 - 5 - QG2 VAL 77 - HG3 PRO 112 lone 4 83 - 5 - Peak 3778 from c13no.peaks (1.12, 1.82, 28.60 ppm; 4.28 A): 2 out of 6 assignments used, quality = 0.76: QG2 VAL 88 + HG3 PRO 412 OK 52 99 - 53 - 3149/1.8=23, 2.1/3777=6, 3145=4, 3149/1050=4...(15) QG2 VAL 88 + HG3 PRO 112 OK 50 99 - 50 - 3149/1.8=23, 2.1/3777=6, 3145=4, 4.3/3813=3...(14) QG1 VAL 119 - HG3 PRO 412 lone 5 68 - 8 - 3788/1.8=1 QG1 VAL 119 - HG3 PRO 112 lone 4 68 - 6 - 3788/1.8=1 ?HB3 LEU 73 - HG3 PRO 412 lone 4 99 - 4 - 3788/1.8=2 ?HB3 LEU 73 - HG3 PRO 112 lone 3 99 - 3 - 3788/1.8=1 Peak 3779 from c13no.peaks (1.36, 1.82, 28.60 ppm; 4.13 A): 6 out of 12 assignments used, quality = 0.85: HG LEU 62 + HG3 PRO 412 OK 41 63 - 65 - 2.1/3748=12, 2.1/3747=10, ~3792=8, ~3791=8...(21) HG LEU 62 + HG3 PRO 112 OK 41 63 - 65 - 2.1/3748=12, 2.1/3747=10, ~3791=8, ~3792=8...(21) HB3 LEU 65 + HG3 PRO 412 OK 23 90 - 25 - 3787/1.8=6, 3.1/3776=4, ~3790=2, ~3795=2...(9) HB3 LEU 65 + HG3 PRO 112 OK 22 90 - 24 - 3787/1.8=6, 3.1/3776=4, ~3790=2, ~3795=2...(8) HB3 LEU 86 + HG3 PRO 412 OK 17 65 - 26 - 3787/1.8=5, 8.1/3778=3, 3.1/3777=2, 6.8/3814=1...(9) HB3 LEU 86 + HG3 PRO 112 OK 17 65 - 25 - 3787/1.8=5, 8.1/3778=3, 3.1/3777=2, 6.8/3814=1...(9) HB3 LEU 93 - HG3 PRO 412 lone 10 100 - 10 - 3787/1.8=2, ~3753=1, ~3775=1 HB3 LEU 93 - HG3 PRO 112 lone 9 100 - 9 - 3787/1.8=2, ~3753=1, ~3775=1 HB3 LEU 45 - HG3 PRO 412 lone 3 71 - 4 - HB3 LEU 45 - HG3 PRO 112 lone 3 71 - 4 - ?HB3 LEU 73 - HG3 PRO 412 lone 1 81 - 1 - ?HB3 LEU 73 - HG3 PRO 112 lone 1 81 - 1 - Peak 3780 from c13no.peaks (3.81, 1.82, 28.60 ppm; 3.67 A): 4 out of 32 assignments used, quality = 1.00: HD3 PRO 112 + HG3 PRO 112 OK 100 100 - 100 - 2.3=100 HD3 PRO 112 + HG3 PRO 412 OK 88 100 - 88 - 2.3/1050=16, 3757/1.8=11, ~1050=10, ~3770=9...(41) HA GLU 113 + HG3 PRO 412 OK 57 96 - 59 - 2.9/3814=4, 6.3/1050=4, 3854/2.3=4, ~549=4...(35) HA GLU 113 + HG3 PRO 112 OK 55 96 - 57 - 6.3=19, 2.9/3814=5, 3854/2.3=4, ~549=4...(25) HA3 GLY 110 - HG3 PRO 412 OK 44 98 - 44 - 5.3/3766=6, 3760/2.3=3, ~480=3, 3718/5.0=3...(26) HA3 GLY 110 - HG3 PRO 112 OK 36 98 - 37 - 5.3/3766=6, 3760/2.3=3, ~480=3, 3718/5.0=2...(20) HD2 PRO 97 - HG3 PRO 412 OK 19 99 - 20 - 1.8/3378=2, ~3759=2, ~3771=1, ~3758=1...(6) HD2 PRO 97 - HG3 PRO 112 OK 19 99 - 19 - 1.8/3378=2, ~3759=2, ~3771=1, ~3758=1...(6) HA LEU 62 - HG3 PRO 412 OK 16 60 - 27 - 4.0/3748=6, 4.0/3747=5, 4.3/3779=4, ~3774=2...(6) HA LEU 62 - HG3 PRO 112 OK 16 60 - 26 - 4.0/3748=6, 4.0/3747=5, 4.3/3779=4, ~3774=2...(6) HD3 PRO 58 - HG3 PRO 412 OK 13 100 - 13 - ~2137=1 HD3 PRO 58 - HG3 PRO 112 OK 12 100 - 12 - HA ARG 66 - HG3 PRO 412 OK 11 97 - 11 - 2429/3778=1, 6.3/3776=1, 6.4/3779=1 HA ARG 66 - HG3 PRO 112 poor 10 97 - 10 - 2429/3778=1, 6.3/3776=1, 6.4/3779=1 HA VAL 104 - HG3 PRO 412 lone 6 95 - 6 - HA VAL 104 - HG3 PRO 112 lone 6 95 - 6 - HD2 PRO 126 - HG3 PRO 412 lone 4 96 - 4 - HD3 PRO 98 - HG3 PRO 412 lone 4 71 - 6 - HD2 PRO 126 - HG3 PRO 112 lone 4 96 - 4 - QA GLY 128 - HG3 PRO 412 lone 4 63 - 6 - 3499/5.0=2, ~288=2 HD3 PRO 98 - HG3 PRO 112 lone 4 71 - 6 - QA GLY 128 - HG3 PRO 112 lone 4 63 - 6 - 3499/5.0=2, ~288=2 HA LYS 80 - HG3 PRO 412 lone 4 83 - 4 - HA LYS 80 - HG3 PRO 112 lone 3 83 - 4 - HA GLU 81 - HG3 PRO 412 lone 3 76 - 4 - HA GLU 81 - HG3 PRO 112 lone 3 76 - 4 - HA ARG 48 - HG3 PRO 412 lone 3 73 - 4 - HA ARG 48 - HG3 PRO 112 lone 3 73 - 4 - HA GLU 54 - HG3 PRO 412 lone 2 81 - 2 - HA2 GLY 94 - HG3 PRO 412 lone 2 78 - 2 - HA GLU 54 - HG3 PRO 112 lone 2 81 - 2 - HA2 GLY 94 - HG3 PRO 112 lone 2 78 - 2 - Peak 3781 from c13no.peaks (4.13, 1.82, 28.60 ppm; 3.87 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 112 + HG3 PRO 112 OK 100 100 - 100 - 2.3=100 HD2 PRO 112 + HG3 PRO 412 OK 91 100 - 91 - 2.3/1050=17, 3770/1.8=14, ~1050=11, 3761/2.3=9...(42) HA ARG 74 - HG3 PRO 412 OK 35 100 - 35 - 3783/1.8=3, 3761/2.3=3, 3799/2.3=3, 3802/2.3=3...(16) HA ARG 74 - HG3 PRO 112 OK 34 100 - 34 - 3783/1.8=3, 3761/2.3=3, 3799/2.3=3, 3802/2.3=3...(15) HA GLN 64 - HG3 PRO 412 OK 16 93 - 17 - 3783/1.8=2, 8.8/3748=2, 3761/2.3=2, 6.1/3776=1...(9) HA GLN 64 - HG3 PRO 112 OK 15 93 - 16 - 3783/1.8=2, 8.8/3748=2, 3761/2.3=2, 6.1/3776=1...(9) HA GLU 99 - HG3 PRO 412 OK 12 89 - 14 - ~3759=1, 3761/2.3=1, 3783/1.8=1, 6.1/3777=1 HA GLU 99 - HG3 PRO 112 OK 12 89 - 14 - ~3759=1, 3761/2.3=1, 3783/1.8=1, 6.1/3777=1 HA ALA 102 - HG3 PRO 412 OK 10 100 - 10 - 1587/2.3=2, 3783/1.8=1, 3761/2.3=1 HA PHE 50 - HG3 PRO 412 OK 10 99 - 10 - 3.0/776=2, 3799/2.3=1 HA ALA 102 - HG3 PRO 112 lone 10 100 - 10 - 1587/2.3=2, 3783/1.8=1, 3761/2.3=1 HA PHE 50 - HG3 PRO 112 lone 10 99 - 10 - 3.0/776=2, 3799/2.3=1 HA PRO 98 - HG3 PRO 412 lone 4 65 - 7 - HA PRO 98 - HG3 PRO 112 lone 4 65 - 7 - Peak 3782 from c13no.peaks (3.81, 2.54, 28.60 ppm; 4.00 A): 5 out of 32 assignments used, quality = 1.00: HD3 PRO 112 + HG2 PRO 112 OK 100 100 - 100 - 2.3=100 HD3 PRO 112 + HG2 PRO 412 OK 94 100 - 94 - 2.3/1050=18, 1.8/3770=15, 3757=15, 3.0/488=14...(42) HA GLU 113 + HG2 PRO 412 OK 69 96 - 72 - 5.2/488=8, 5.4/485=6, 6.3/1050=5, 2.9/3812=5...(41) HA GLU 113 + HG2 PRO 112 OK 63 96 - 66 - 6.3=25, 2.9/3812=6, 3854/2.3=5, ~549=5...(28) HA3 GLY 110 + HG2 PRO 412 OK 54 98 - 55 - 5.3/3767=7, 6.9/3770=4, 6.9/3757=4, 3760/2.3=3...(28) HA3 GLY 110 - HG2 PRO 112 OK 44 98 - 45 - 5.3/3767=7, 3760/2.3=3, ~480=3, 3718/5.0=3...(21) HD2 PRO 97 - HG2 PRO 412 OK 22 99 - 23 - ~3759=2, ~3378=2, ~3771=2, ~3758=2...(10) HD2 PRO 97 - HG2 PRO 112 OK 22 99 - 22 - ~3759=2, ~3378=2, ~3771=2, ~3758=2...(10) HA LEU 62 - HG2 PRO 412 OK 16 60 - 28 - 4.0/3750=7, 4.0/3749=5, ~3774=3, ~3754=3...(9) HA LEU 62 - HG2 PRO 112 OK 16 60 - 27 - 4.0/3750=7, 4.0/3749=5, ~3774=3, ~3754=3...(9) HA ARG 66 - HG2 PRO 412 OK 16 97 - 16 - 2429/3149=2, 2429/3149=2, 6.4/3787=2, 6.3/3790=1 HD3 PRO 58 - HG2 PRO 412 OK 15 100 - 15 - ~2137=1, 2153/2.3=1, ~3759=1 HA ARG 66 - HG2 PRO 112 OK 15 97 - 16 - 2429/3149=2, 2429/3149=2, 6.4/3787=2, 6.3/3790=1 HD3 PRO 58 - HG2 PRO 112 OK 14 100 - 15 - ~2137=1, 2153/2.3=1, ~3759=1 HA VAL 104 - HG2 PRO 412 lone 7 95 - 8 - HA ARG 48 - HG2 PRO 412 lone 7 73 - 10 - 6.6/300=5, 1998/300=1 HA ARG 48 - HG2 PRO 112 lone 7 73 - 10 - 6.6/300=5, 1998/300=1 HA VAL 104 - HG2 PRO 112 lone 7 95 - 7 - QA GLY 128 - HG2 PRO 412 lone 5 63 - 8 - 3499/5.0=3, ~288=2 HD2 PRO 126 - HG2 PRO 412 lone 5 96 - 5 - QA GLY 128 - HG2 PRO 112 lone 5 63 - 8 - 3499/5.0=3, ~288=2 HD2 PRO 126 - HG2 PRO 112 lone 5 96 - 5 - HA GLU 81 - HG2 PRO 412 lone 4 76 - 5 - HA LYS 80 - HG2 PRO 412 lone 4 83 - 5 - HA GLU 81 - HG2 PRO 112 lone 4 76 - 5 - HD3 PRO 98 - HG2 PRO 412 lone 4 71 - 6 - HA LYS 80 - HG2 PRO 112 lone 4 83 - 5 - HD3 PRO 98 - HG2 PRO 112 lone 4 71 - 5 - HA2 GLY 94 - HG2 PRO 412 lone 3 78 - 3 - HA2 GLY 94 - HG2 PRO 112 lone 3 78 - 3 - HA GLU 54 - HG2 PRO 412 lone 2 81 - 2 - HA GLU 54 - HG2 PRO 112 lone 2 81 - 2 - Peak 3783 from c13no.peaks (4.13, 2.54, 28.60 ppm; 3.95 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 - 2.3=100 HD2 PRO 112 + HG2 PRO 412 OK 94 100 - 94 - 2.3/1050=18, 3770=16, 3.0/488=14, 1.8/3757=13...(43) HA ARG 74 - HG2 PRO 412 OK 35 100 - 36 - 3781/1.8=4, 3761/2.3=3, 3799/2.3=3, 3802/2.3=3...(14) HA ARG 74 - HG2 PRO 112 OK 34 100 - 34 - 3781/1.8=4, 3761/2.3=3, 3799/2.3=3, 3802/2.3=3...(14) HA GLN 64 - HG2 PRO 412 OK 17 93 - 19 - 6.2/3787=2, 8.8/3750=2, 3781/1.8=2, 3761/2.3=2...(9) HA GLN 64 - HG2 PRO 112 OK 17 93 - 18 - 6.2/3787=2, 8.8/3750=2, 3781/1.8=2, 3761/2.3=2...(9) HA GLU 99 - HG2 PRO 412 OK 12 89 - 13 - ~3759=2, 3761/2.3=1, 3781/1.8=1 HA GLU 99 - HG2 PRO 112 OK 11 89 - 13 - ~3759=2, 3761/2.3=1, 3781/1.8=1 HA ALA 102 - HG2 PRO 412 OK 11 100 - 11 - 1587/2.3=2, 3781/1.8=1, 3761/2.3=1 HA ALA 102 - HG2 PRO 112 OK 10 100 - 10 - 1587/2.3=2, 3781/1.8=1, 3761/2.3=1 HA PHE 50 - HG2 PRO 412 lone 10 99 - 10 - ~776=2, 3781/1.8=1, 3799/2.3=1 HA PHE 50 - HG2 PRO 112 lone 9 99 - 9 - ~776=2, 3799/2.3=1, 3781/1.8=1 HA PRO 98 - HG2 PRO 412 lone 4 65 - 6 - HA PRO 98 - HG2 PRO 112 lone 4 65 - 6 - Peak 3784 from c13no.peaks (2.10, 2.54, 28.60 ppm; 3.66 A): 2 out of 30 assignments used, quality = 1.00: HB2 PRO 112 + HG2 PRO 112 OK 100 100 - 100 - 2.3=100 HB2 PRO 112 + HG2 PRO 412 OK 93 100 - 93 - 488=21, 2.3/1050=16, 3.0/3770=10, 2.3/485=10...(51) QB GLU 114 - HG2 PRO 412 OK 33 96 - 34 - 3861/5.0=3, 3857/6.8=3, 1041/2.3=3, 7.6/485=2...(19) QB GLU 114 - HG2 PRO 112 OK 30 96 - 31 - 8.1=9, 3861/5.0=4, 3857/6.7=3, 1041/2.3=3...(12) HG2 PRO 109 - HG2 PRO 412 OK 20 100 - 21 - ~3679=3, ~3673=2, 2.3/3785=2, 5.0/3812=2...(8) HG2 PRO 109 - HG2 PRO 112 OK 19 100 - 19 - ~3679=3, ~3673=2, 2.3/3785=2, 5.0/3812=1...(6) HG3 PRO 97 - HG2 PRO 412 OK 19 100 - 19 - ~3759=2, ~3771=2, ~3758=1, 1041/2.3=1...(6) HG3 PRO 97 - HG2 PRO 112 OK 18 100 - 18 - ~3759=2, ~3771=2, ~3758=1, 1041/2.3=1...(6) QB PRO 75 - HG2 PRO 412 OK 13 95 - 14 - 5.6/3783=1, 1041/2.3=1 QB PRO 75 - HG2 PRO 112 OK 13 95 - 13 - 5.6/3783=1, 1041/2.3=1 QB GLN 59 - HG2 PRO 412 lone 10 99 - 10 - 3.3/3811=1 QB GLN 59 - HG2 PRO 112 lone 9 99 - 10 - 3.3/3811=1 HB2 LEU 118 - HG2 PRO 412 poor 9 85 - 11 - 3.1/3789=1 HB2 LEU 118 - HG2 PRO 112 poor 9 85 - 10 - 3.1/3789=1 QB GLU 85 - HG2 PRO 412 lone 8 81 - 10 - 3041/6.8=2, 3043/5.0=2, 5.8/3787=1 HB3 PRO 58 - HG2 PRO 412 poor 8 65 - 12 - ~2137=1, 4.1/3811=1 QB GLU 85 - HG2 PRO 112 lone 8 81 - 9 - 3041/6.7=2, 3043/5.0=2, 5.8/3787=1 HB3 PRO 58 - HG2 PRO 112 poor 7 65 - 11 - ~2137=1 QB GLN 105 - HG2 PRO 412 lone 7 99 - 7 - QB GLN 105 - HG2 PRO 112 lone 7 99 - 7 - QB GLU 67 - HG2 PRO 412 lone 5 83 - 6 - QB GLU 67 - HG2 PRO 112 lone 5 83 - 6 - HG3 PRO 98 - HG2 PRO 412 lone 4 100 - 4 - HG3 PRO 98 - HG2 PRO 112 lone 4 100 - 4 - HB3 PRO 38 - HG2 PRO 412 lone 4 78 - 4 - HB3 PRO 38 - HG2 PRO 112 lone 3 78 - 4 - HB2 GLU 60 - HG2 PRO 412 lone 2 73 - 3 - HB2 GLU 60 - HG2 PRO 112 lone 2 73 - 3 - HG3 PRO 40 - HG2 PRO 412 lone 1 98 - 1 - HG3 PRO 40 - HG2 PRO 112 lone 1 98 - 1 - Peak 3785 from c13no.peaks (1.90, 2.54, 28.60 ppm; 3.43 A): 2 out of 20 assignments used, quality = 1.00: HB3 PRO 112 + HG2 PRO 112 OK 98 98 - 100 - 2.3=100 HB3 PRO 112 + HG2 PRO 412 OK 86 98 - 87 - 1.8/488=14, 2.3/1050=14, 3.0/3770=9, 2.3/485=9...(48) HB3 GLU 113 - HG2 PRO 412 OK 38 85 - 44 - 6.1/485=4, 6.3/488=4, 4.0/3812=3, ~3771=3...(28) HB3 GLU 113 - HG2 PRO 112 OK 34 85 - 40 - 7.3=10, 3827/5.0=3, 3798/2.3=3, ~3771=3...(22) HB3 PRO 109 - HG2 PRO 412 OK 22 95 - 24 - 3.9/3812=2, ~3679=2, 3694/5.0=2, 3773/2.3=2...(11) HB2 ARG 74 - HG2 PRO 412 OK 21 78 - 26 - 3.0/3783=2, 2652/2.3=2, 3798/2.3=2, 1.8/3786=2...(13) HB3 PRO 109 - HG2 PRO 112 OK 21 95 - 22 - ~3679=2, 3694/5.0=2, 3700/6.7=2, 3.9/3812=2...(10) HB2 ARG 74 - HG2 PRO 112 OK 20 78 - 26 - 3.0/3783=2, 2652/2.3=2, 3798/2.3=2, 1.8/3786=2...(12) QB ALA 61 - HG2 PRO 412 OK 17 99 - 17 - 6.0/3750=3, 6.0/3749=2, 1604/3.8=1, 1603/2.3=1 QB ALA 61 - HG2 PRO 112 OK 16 99 - 16 - 6.0/3750=3, 6.0/3749=2, 1604/3.8=1, 1603/2.3=1 QB ARG 46 - HG2 PRO 412 lone 7 71 - 10 - 5.9/300=4 QB ARG 46 - HG2 PRO 112 lone 7 71 - 9 - 5.9/300=4 HB3 ARG 103 - HG2 PRO 412 lone 3 89 - 4 - HB3 ARG 103 - HG2 PRO 112 lone 3 89 - 4 - HG LEU 96 - HG2 PRO 412 lone 3 71 - 4 - HG LEU 96 - HG2 PRO 112 lone 3 71 - 4 - HB2 ARG 124 - HG2 PRO 412 lone 3 100 - 3 - HB2 ARG 124 - HG2 PRO 112 lone 3 100 - 2 - HB2 LYS 80 - HG2 PRO 412 lone 2 68 - 3 - HB2 LYS 80 - HG2 PRO 112 lone 2 68 - 3 - Peak 3786 from c13no.peaks (1.83, 2.54, 28.60 ppm; 3.34 A): 2 out of 22 assignments used, quality = 1.00: HG3 PRO 112 + HG2 PRO 112 OK 100 100 - 100 - 1.8=100 HG3 PRO 112 + HG2 PRO 412 OK 86 100 - 86 - 1050=20, 2.3/488=12, ~1050=10, 2.3/3770=9...(39) HB ILE 100 - HG2 PRO 412 OK 18 96 - 19 - 2.1/3789=2, ~3777=2, 3797/2.3=1, 3755/2.3=1...(7) HB ILE 100 - HG2 PRO 112 OK 17 96 - 18 - 2.1/3789=2, ~3777=2, 3755/2.3=1, 3797/2.3=1...(7) HG LEU 87 - HG2 PRO 412 OK 17 87 - 20 - 7.4/3149=2, 5.4/1116=2, ~3776=2, 2.1/3790=1...(7) HG LEU 87 - HG2 PRO 112 OK 17 87 - 19 - 7.4/3149=2, 5.4/1116=2, ~3776=2, 2.1/3790=1...(7) HB3 ARG 74 - HG2 PRO 412 OK 15 60 - 25 - 3.0/3783=2, 1.8/3785=2, 2651/2.3=1, 3797/2.3=1...(12) HB3 ARG 74 - HG2 PRO 112 OK 14 60 - 24 - 3.0/3783=2, 1.8/3785=2, 2651/2.3=1, 3797/2.3=1...(9) HG LEU 86 - HG2 PRO 412 OK 13 81 - 16 - 2.9/3787=3, 2.1/3789=1, ~3777=1, ~3779=1 HG LEU 86 - HG2 PRO 112 OK 13 81 - 16 - 2.9/3787=2, 2.1/3789=1, ~3777=1, ~3779=1 HG LEU 84 - HG2 PRO 412 lone 8 99 - 8 - ~3776=1 HG LEU 84 - HG2 PRO 112 lone 8 99 - 8 - ~3776=1 HG2 GLN 91 - HG2 PRO 412 lone 4 97 - 4 - HG2 GLN 91 - HG2 PRO 112 lone 4 97 - 4 - HG2 ARG 103 - HG2 PRO 412 lone 3 99 - 3 - HG2 ARG 103 - HG2 PRO 112 lone 3 99 - 3 - HB2 LEU 122 - HG2 PRO 412 lone 2 81 - 2 - HB2 LEU 122 - HG2 PRO 112 lone 2 81 - 2 - HG2 ARG 123 - HG2 PRO 412 lone 1 100 - 1 - HG2 ARG 123 - HG2 PRO 112 lone 1 100 - 1 - HB3 ARG 124 - HG2 PRO 412 lone 1 63 - 2 - HB3 ARG 124 - HG2 PRO 112 lone 1 63 - 2 - Peak 3787 from c13no.peaks (1.36, 2.54, 28.60 ppm; 4.41 A): 8 out of 10 assignments used, quality = 0.86: HB3 LEU 65 + HG2 PRO 412 OK 29 98 - 30 - 3779/1.8=5, 3.1/3790=4, ~3776=3, ~3795=3...(12) HB3 LEU 65 + HG2 PRO 112 OK 29 98 - 29 - 3779/1.8=5, 3.1/3790=4, ~3776=3, ~3795=2...(12) HB3 LEU 86 + HG2 PRO 412 OK 24 83 - 29 - 8.1/3149=4, 3779/1.8=4, 6.8/1116=3, 3.1/3789=2...(10) HB3 LEU 86 + HG2 PRO 112 OK 24 83 - 29 - 8.1/3149=4, 3779/1.8=4, 6.8/1116=3, 3.1/3789=2...(10) HB3 LEU 89 + HG2 PRO 412 OK 22 71 - 31 - 5.7/3149=10, 4.0/3811=4, 5.7/3789=2, 7.3/1116=2...(11) HB3 LEU 89 + HG2 PRO 112 OK 21 71 - 30 - 5.7/3149=10, 4.0/3811=4, 5.7/3789=2, 7.3/1116=2...(11) HB3 LEU 93 + HG2 PRO 412 OK 10 97 - 11 - 3779/1.8=2, ~3753=1, ~3775=1 HB3 LEU 93 + HG2 PRO 112 OK 10 97 - 10 - 3779/1.8=2, ~3753=1, ~3775=1 ?HB3 LEU 73 - HG2 PRO 412 lone 1 82 - 1 - ?HB3 LEU 73 - HG2 PRO 112 lone 1 82 - 1 - Peak 3788 from c13no.peaks (1.12, 2.54, 28.60 ppm; 4.99 A): 2 out of 6 assignments used, quality = 0.91: QG2 VAL 88 + HG2 PRO 412 OK 71 99 - 72 - 3149=25, 3778/1.8=21, 3.9/1116=7, 2.1/3789=6...(24) QG2 VAL 88 + HG2 PRO 112 OK 70 99 - 71 - 3149=24, 3778/1.8=20, 3.9/1116=7, 2.1/3789=6...(23) QG1 VAL 119 - HG2 PRO 412 poor 7 68 - 11 - 3778/1.8=2, 6.3/3789=1, 3881/8.7=1 QG1 VAL 119 - HG2 PRO 112 lone 6 68 - 9 - 3778/1.8=2, 6.3/3789=1 ?HB3 LEU 73 - HG2 PRO 412 lone 6 99 - 6 - 3778/1.8=2 ?HB3 LEU 73 - HG2 PRO 112 lone 5 99 - 5 - 3778/1.8=1 Peak 3789 from c13no.peaks (0.90, 2.54, 28.60 ppm; 4.27 A): 4 out of 22 assignments used, quality = 0.94: QG1 VAL 88 + HG2 PRO 412 OK 62 100 - 62 - 2.1/3149=22, ~3778=11, 3777/1.8=6, 3.9/1116=5...(19) QG1 VAL 88 + HG2 PRO 112 OK 61 100 - 61 - 2.1/3149=22, ~3778=11, 3777/1.8=6, 3.9/1116=5...(19) QG2 ILE 100 + HG2 PRO 412 OK 38 99 - 38 - 3777/1.8=4, 1610/3149=3, 1610/3149=3, 3796/2.3=3...(18) QG2 ILE 100 + HG2 PRO 112 OK 37 99 - 37 - 3777/1.8=4, 1610/3149=3, 1610/3149=3, 3796/2.3=3...(16) QD2 LEU 86 - HG2 PRO 412 OK 29 90 - 32 - 3.1/3787=4, 8.0/3149=4, 3777/1.8=3, 3796/2.3=2...(12) QD2 LEU 86 - HG2 PRO 112 OK 29 90 - 32 - 3.1/3787=4, 8.0/3149=4, 3777/1.8=3, 3796/2.3=2...(12) QD2 LEU 118 - HG2 PRO 412 OK 25 98 - 25 - 3938/2.3=3, 3796/2.3=2, 3794/2.3=2, 3777/1.8=2...(8) QD2 LEU 118 - HG2 PRO 112 OK 23 98 - 24 - 3938/2.3=3, 3796/2.3=2, 3794/2.3=2, 3777/1.8=2...(8) QD1 ILE 100 - HG2 PRO 412 OK 19 68 - 28 - 3777/1.8=2, ~3777=2, 3.2/3786=2, ~3480=2...(17) QD1 ILE 100 - HG2 PRO 112 OK 19 68 - 27 - 3777/1.8=2, ~3777=2, 3.2/3786=2, ~3480=2...(16) QD1 LEU 118 - HG2 PRO 412 OK 14 68 - 21 - 3941/2.3=2, ~3938=2, ~3796=2, ~3777=2...(9) QD1 LEU 118 - HG2 PRO 112 OK 14 68 - 20 - 3941/2.3=2, ~3938=2, ~3796=1, ~3777=1...(9) ?HB3 LEU 73 - HG2 PRO 412 OK 12 100 - 12 - 3743/3.8=1, 3796/2.3=1, 3777/1.8=1, 3794/2.3=1 ?HB3 LEU 73 - HG2 PRO 112 OK 11 100 - 11 - 3743/3.8=1, 3796/2.3=1, 3794/2.3=1, 3777/1.8=1 HB3 LEU 96 - HG2 PRO 412 OK 11 93 - 12 - 3777/1.8=1 HB3 LEU 96 - HG2 PRO 112 OK 10 93 - 11 - 3777/1.8=1 QG1 VAL 77 - HG2 PRO 412 lone 9 100 - 9 - QG1 VAL 77 - HG2 PRO 112 lone 9 100 - 9 - QD1 LEU 93 - HG2 PRO 412 poor 9 60 - 14 - 3.1/3787=2, ~3753=2, ~3775=2, ~3779=1 QD1 LEU 93 - HG2 PRO 112 poor 8 60 - 14 - 3.1/3787=2, ~3753=2, ~3775=1, ~3779=1 QG2 VAL 77 - HG2 PRO 412 lone 6 83 - 7 - QG2 VAL 77 - HG2 PRO 112 lone 5 83 - 6 - Peak 3790 from c13no.peaks (0.77, 2.54, 28.60 ppm; 4.58 A): 6 out of 12 assignments used, quality = 0.95: QD1 LEU 65 + HG2 PRO 412 OK 42 92 - 46 - 3.1/3787=6, 3776/1.8=5, 3795/2.3=4, 3793/2.3=4...(20) ?HB3 LEU 73 + HG2 PRO 412 OK 42 97 - 43 - 3744/3.8=6, 3776/1.8=6, 3795/2.3=5, 1273/5.0=5...(12) QD1 LEU 65 + HG2 PRO 112 OK 41 92 - 45 - 3.1/3787=5, 3776/1.8=5, 3795/2.3=4, 3793/2.3=4...(19) ?HB3 LEU 73 + HG2 PRO 112 OK 39 97 - 40 - 3744/3.8=6, 3776/1.8=5, 1273/5.0=5, 3795/2.3=5...(12) HG LEU 73 + HG2 PRO 412 OK 38 76 - 50 - 2.1/3749=7, ~3747=6, ~3752=5, ~3751=5...(18) HG LEU 73 + HG2 PRO 112 OK 37 76 - 48 - 2.1/3749=7, ~3747=5, ~3752=5, ~3751=5...(17) QD1 LEU 87 - HG2 PRO 412 OK 25 60 - 42 - 6.6/3149=8, 5.0/1116=5, 3776/1.8=4, 3795/2.3=3...(19) QD1 LEU 87 - HG2 PRO 112 OK 25 60 - 41 - 6.6/3149=8, 5.0/1116=5, 3776/1.8=4, 3795/2.3=3...(18) QD1 LEU 84 - HG2 PRO 412 OK 11 60 - 17 - 3776/1.8=2, 3793/2.3=2, 3795/2.3=2, 3744/3.8=2 QD1 LEU 84 - HG2 PRO 112 OK 10 60 - 17 - 3776/1.8=2, 3793/2.3=2, 3795/2.3=2, 3744/3.8=2 QD2 LEU 93 - HG2 PRO 412 poor 8 60 - 14 - 3.1/3787=2, 3753/2.3=2, 3775/2.3=2, ~3779=1 QD2 LEU 93 - HG2 PRO 112 poor 8 60 - 13 - 3.1/3787=2, 3753/2.3=2, 3775/2.3=2, ~3779=1 Peak 3791 from c13no.peaks (0.49, 1.91, 32.80 ppm; 4.19 A): 2 out of 4 assignments used, quality = 0.96: QD1 LEU 62 + HB3 PRO 412 OK 79 96 - 83 - 3792/1.8=15, 3745/2.3=12, 3748/2.3=11, 3750/2.3=10...(31) QD1 LEU 62 + HB3 PRO 112 OK 79 96 - 83 - 3792/1.8=15, 3745/2.3=11, 3748/2.3=11, 2.1/3751=10...(31) ?HB3 LEU 73 - HB3 PRO 412 OK 24 70 - 34 - 3792/1.8=6, 3745/2.3=6, 3748/2.3=6, 3750/2.3=5...(8) ?HB3 LEU 73 - HB3 PRO 112 OK 22 70 - 31 - 3792/1.8=5, 3745/2.3=5, 3748/2.3=5, 1274/3.9=4...(8) Peak 3792 from c13no.peaks (0.50, 2.10, 32.80 ppm; 4.02 A): 4 out of 8 assignments used, quality = 0.93: QD1 LEU 62 + HB2 PRO 412 OK 68 85 - 80 - 3791/1.8=14, 3745/2.3=11, 3748/2.3=11, 2.1/3752=10...(29) QD1 LEU 62 + HB2 PRO 112 OK 67 85 - 79 - 3791/1.8=13, 3745/2.3=11, 3748/2.3=11, 2.1/3752=10...(28) ?HB3 LEU 73 + HB2 PRO 412 OK 23 71 - 32 - 3745/2.3=6, 3791/1.8=5, 3748/2.3=5, 3750/2.3=4...(8) ?HB3 LEU 73 + HB2 PRO 112 OK 20 71 - 29 - 3745/2.3=5, 3791/1.8=5, 3748/2.3=5, 3750/2.3=4...(8) QD1 LEU 62 - HB3 PRO 338 lone 1 68 - 2 - QD1 LEU 62 - HB3 PRO 38 lone 1 68 - 2 - ?HB3 LEU 73 - HB3 PRO 338 lone 0 55 - 1 - ?HB3 LEU 73 - HB3 PRO 38 lone 0 55 - 1 - Peak 3793 from c13no.peaks (0.75, 2.10, 32.80 ppm; 4.08 A): 8 out of 24 assignments used, quality = 0.93: QD1 LEU 65 + HB2 PRO 412 OK 36 100 - 36 - 3744/2.3=5, 3776/2.3=5, 3795/1.8=5, 3790/2.3=3...(13) QD1 LEU 65 + HB2 PRO 112 OK 34 100 - 34 - 3744/2.3=5, 3776/2.3=5, 3795/1.8=5, 3790/2.3=3...(13) ?HB3 LEU 73 + HB2 PRO 412 OK 33 96 - 34 - 3744/2.3=7, 3776/2.3=6, 3795/1.8=5, 1273/3.9=5...(9) ?HB3 LEU 73 + HB2 PRO 112 OK 31 96 - 32 - 3744/2.3=6, 3776/2.3=5, 3795/1.8=5, 1273/3.9=5...(8) QD1 LEU 87 + HB2 PRO 412 OK 26 93 - 27 - 3776/2.3=5, 3744/2.3=4, 3795/1.8=3, 3790/2.3=2...(9) QD1 LEU 87 + HB2 PRO 112 OK 24 93 - 26 - 3776/2.3=4, 3744/2.3=3, 3795/1.8=3, 3790/2.3=2...(9) QD2 LEU 89 + HB2 PRO 412 OK 22 90 - 25 - 3776/2.3=4, 3744/2.3=3, 3795/1.8=3, 3199/7.1=2...(8) QD2 LEU 89 + HB2 PRO 112 OK 22 90 - 24 - 3776/2.3=4, 3744/2.3=3, 3795/1.8=3, 3199/7.1=2...(8) QD1 LEU 84 - HB2 PRO 412 OK 16 93 - 17 - 3744/2.3=2, 3776/2.3=2, 3795/1.8=2, 2.1/3797=1 QD1 LEU 84 - HB2 PRO 112 OK 15 93 - 16 - 3744/2.3=2, 3776/2.3=2, 3795/1.8=2, 2.1/3797=1 QD2 LEU 89 - HB3 PRO 338 lone 5 73 - 7 - QD2 LEU 45 - HB2 PRO 412 lone 5 73 - 7 - QD2 LEU 45 - HB2 PRO 112 lone 5 73 - 7 - QD2 LEU 89 - HB3 PRO 38 lone 5 73 - 7 - QD1 LEU 65 - HB3 PRO 338 lone 3 87 - 3 - QD1 LEU 65 - HB3 PRO 38 lone 3 87 - 3 - QD1 LEU 87 - HB3 PRO 338 lone 2 76 - 2 - QD1 LEU 87 - HB3 PRO 38 lone 2 76 - 2 - ?HB3 LEU 73 - HB3 PRO 338 lone 1 80 - 1 - ?HB3 LEU 73 - HB3 PRO 38 lone 1 80 - 1 - QD1 LEU 84 - HB3 PRO 338 lone 1 76 - 1 - QD1 LEU 84 - HB3 PRO 38 lone 1 76 - 1 - QD2 LEU 45 - HB3 PRO 338 lone 1 57 - 1 - QD2 LEU 45 - HB3 PRO 38 lone 1 57 - 1 - Peak 3794 from c13no.peaks (0.90, 2.10, 32.80 ppm; 3.96 A): 6 out of 44 assignments used, quality = 0.92: QG1 VAL 88 + HB2 PRO 412 OK 48 100 - 48 - ~3149=12, ~3778=8, ~3788=7, 3777/2.3=5...(11) QG1 VAL 88 + HB2 PRO 112 OK 46 100 - 46 - ~3149=11, ~3778=8, ~3788=7, 3777/2.3=5...(10) QG2 ILE 100 + HB2 PRO 412 OK 30 99 - 30 - 3777/2.3=3, 3796/1.8=3, 3789/2.3=3, 3743/2.3=2...(9) QG2 ILE 100 + HB2 PRO 112 OK 29 99 - 29 - 3777/2.3=3, 3796/1.8=3, 3789/2.3=2, 3743/2.3=2...(8) QD2 LEU 118 + HB2 PRO 412 OK 27 98 - 27 - 3796/1.8=2, 3743/2.3=2, 3938/3.0=2, 3777/2.3=2...(8) QD2 LEU 118 + HB2 PRO 112 OK 26 98 - 26 - 3796/1.8=2, 3743/2.3=2, 3938/3.0=2, 3777/2.3=2...(8) QD2 LEU 86 - HB2 PRO 412 OK 22 90 - 24 - 3777/2.3=2, 3796/1.8=2, ~3787=2, 3789/2.3=2...(7) QD2 LEU 86 - HB2 PRO 112 OK 21 90 - 23 - 3777/2.3=2, 3796/1.8=2, ~3787=2, 3789/2.3=2...(7) QD1 ILE 100 - HB2 PRO 412 OK 17 68 - 25 - 3777/2.3=2, 3796/1.8=2, 3.2/3797=2, ~3777=1...(11) QD1 ILE 100 - HB2 PRO 112 OK 16 68 - 24 - 3777/2.3=2, 3796/1.8=2, 3.2/3797=1, ~3777=1...(9) QD1 LEU 118 - HB2 PRO 412 OK 16 68 - 24 - ~3796=2, 3796/1.8=1, ~3743=1, 3941/3.0=1...(11) QD1 LEU 118 - HB2 PRO 112 OK 16 68 - 23 - ~3796=1, 3796/1.8=1, ~3743=1, 3941/3.0=1...(9) ?HB3 LEU 73 - HB2 PRO 412 OK 12 100 - 12 - 3743/2.3=2, 3796/1.8=1, 1272/3.9=1, 3777/2.3=1 ?HB3 LEU 73 - HB2 PRO 112 OK 11 100 - 11 - 3743/2.3=2, 3796/1.8=1, 1272/3.9=1, 3777/2.3=1 HB3 LEU 96 - HB2 PRO 412 OK 11 93 - 12 - HB3 LEU 96 - HB2 PRO 112 OK 11 93 - 11 - QG1 VAL 77 - HB2 PRO 412 lone 8 100 - 8 - QG1 VAL 77 - HB2 PRO 112 lone 8 100 - 8 - QD1 LEU 93 - HB2 PRO 412 poor 8 60 - 13 - ~3753=1, ~3775=1 QD1 LEU 93 - HB2 PRO 112 poor 8 60 - 13 - ~3753=1, ~3775=1 QD2 LEU 118 - HB3 PRO 338 lone 6 83 - 7 - ~1517=2, ~1518=2 QD2 LEU 118 - HB3 PRO 38 lone 6 83 - 7 - ~1517=2, ~1518=2 QG2 VAL 77 - HB2 PRO 412 lone 6 83 - 7 - QG2 VAL 77 - HB2 PRO 112 lone 6 83 - 7 - HB3 LEU 96 - HB3 PRO 338 lone 4 76 - 5 - HB3 LEU 96 - HB3 PRO 38 lone 4 76 - 5 - QD1 LEU 118 - HB3 PRO 338 lone 3 53 - 6 - ~1517=2 QD1 LEU 118 - HB3 PRO 38 lone 3 53 - 6 - ~1517=2 QG2 ILE 100 - HB3 PRO 338 lone 2 85 - 2 - QG2 ILE 100 - HB3 PRO 38 lone 2 85 - 2 - QG1 VAL 88 - HB3 PRO 338 lone 2 87 - 2 - QG1 VAL 88 - HB3 PRO 38 lone 2 87 - 2 - QD2 LEU 86 - HB3 PRO 38 lone 1 73 - 1 - QD2 LEU 86 - HB3 PRO 338 lone 1 73 - 1 - QD1 ILE 100 - HB3 PRO 338 lone 1 53 - 2 - QD1 ILE 100 - HB3 PRO 38 lone 1 53 - 2 - QG1 VAL 77 - HB3 PRO 38 lone 0 86 - 1 - QG1 VAL 77 - HB3 PRO 338 lone 0 86 - 1 - ?HB3 LEU 73 - HB3 PRO 338 lone 0 86 - 1 - ?HB3 LEU 73 - HB3 PRO 38 lone 0 86 - 1 - QD1 LEU 93 - HB3 PRO 38 lone 0 46 - 1 - QD1 LEU 93 - HB3 PRO 338 lone 0 46 - 1 - QG2 VAL 77 - HB3 PRO 38 lone 0 66 - 1 - QG2 VAL 77 - HB3 PRO 338 lone 0 66 - 1 - Peak 3795 from c13no.peaks (0.75, 1.91, 32.80 ppm; 4.30 A): 7 out of 12 assignments used, quality = 0.94: QD1 LEU 65 + HB3 PRO 412 OK 40 100 - 40 - 3744/2.3=6, 3776/2.3=5, 3793/1.8=5, 3790/2.3=3...(15) QD1 LEU 65 + HB3 PRO 112 OK 39 100 - 39 - 3744/2.3=6, 3776/2.3=5, 3793/1.8=5, 3790/2.3=3...(14) ?HB3 LEU 73 + HB3 PRO 412 OK 35 96 - 36 - 3744/2.3=7, 3776/2.3=6, 3793/1.8=5, 1273/3.9=5...(9) ?HB3 LEU 73 + HB3 PRO 112 OK 33 96 - 35 - 3744/2.3=7, 3776/2.3=5, 3793/1.8=5, 1273/3.9=5...(9) QD1 LEU 87 + HB3 PRO 412 OK 28 93 - 30 - 3776/2.3=5, 3744/2.3=4, 3793/1.8=4, 3790/2.3=2...(12) QD1 LEU 87 + HB3 PRO 112 OK 27 93 - 29 - 3776/2.3=5, 3744/2.3=4, 3793/1.8=3, 3790/2.3=2...(11) QD2 LEU 89 + HB3 PRO 412 OK 25 90 - 27 - 3776/2.3=4, 3744/2.3=3, 3793/1.8=3, 3199/7.1=3...(10) QD2 LEU 89 - HB3 PRO 112 OK 24 90 - 27 - 3776/2.3=4, 3744/2.3=3, 3793/1.8=3, 3199/7.1=3...(10) QD1 LEU 84 - HB3 PRO 412 OK 16 93 - 17 - 3744/2.3=3, 3776/2.3=3, 3793/1.8=2 QD1 LEU 84 - HB3 PRO 112 OK 16 93 - 17 - 3744/2.3=3, 3776/2.3=2, 3793/1.8=2 QD2 LEU 45 - HB3 PRO 412 lone 6 73 - 8 - QD2 LEU 45 - HB3 PRO 112 lone 6 73 - 8 - Peak 3796 from c13no.peaks (0.90, 1.91, 32.80 ppm; 3.92 A): 6 out of 22 assignments used, quality = 0.91: QG1 VAL 88 + HB3 PRO 412 OK 47 100 - 47 - ~3149=11, ~3778=8, ~3788=7, 3777/2.3=5...(10) QG1 VAL 88 + HB3 PRO 112 OK 46 100 - 46 - ~3149=11, ~3778=8, ~3788=7, 3777/2.3=5...(10) QG2 ILE 100 + HB3 PRO 412 OK 29 99 - 29 - 3777/2.3=3, 3794/1.8=3, 3789/2.3=2, 3743/2.3=2...(8) QG2 ILE 100 + HB3 PRO 112 OK 28 99 - 28 - 3777/2.3=3, 3794/1.8=2, 3789/2.3=2, 3743/2.3=2...(8) QD2 LEU 118 + HB3 PRO 412 OK 24 98 - 25 - 3794/1.8=2, 3743/2.3=2, 3938/3.0=2, 3777/2.3=2...(7) QD2 LEU 118 + HB3 PRO 112 OK 23 98 - 24 - 3794/1.8=2, 3743/2.3=2, 3938/3.0=2, 3777/2.3=2...(7) QD2 LEU 86 - HB3 PRO 412 OK 21 90 - 23 - 3777/2.3=2, ~3787=2, 3789/2.3=2, 3794/1.8=2...(6) QD2 LEU 86 - HB3 PRO 112 OK 21 90 - 23 - 3777/2.3=2, ~3787=2, 3789/2.3=2, 3794/1.8=2...(6) QD1 ILE 100 - HB3 PRO 412 OK 16 68 - 24 - 3777/2.3=2, ~3777=1, 3794/1.8=1, ~3794=1...(8) QD1 ILE 100 - HB3 PRO 112 OK 16 68 - 23 - 3777/2.3=2, ~3777=1, 3794/1.8=1, ~3480=1...(8) QD1 LEU 118 - HB3 PRO 412 OK 14 68 - 21 - ~3794=1, ~3743=1, 3794/1.8=1, 3941/3.0=1...(9) QD1 LEU 118 - HB3 PRO 112 OK 14 68 - 21 - ~3743=1, ~3794=1, 3941/3.0=1, 3794/1.8=1...(8) ?HB3 LEU 73 - HB3 PRO 412 OK 12 100 - 11 - 3743/2.3=2, 3794/1.8=1, 1272/3.9=1, 3777/2.3=1 ?HB3 LEU 73 - HB3 PRO 112 OK 11 100 - 11 - 3743/2.3=2, 1272/3.9=1, 3794/1.8=1, 3777/2.3=1 HB3 LEU 96 - HB3 PRO 412 poor 10 93 - 10 - HB3 LEU 96 - HB3 PRO 112 poor 9 93 - 10 - QD1 LEU 93 - HB3 PRO 412 poor 8 60 - 14 - ~3753=1, ~3775=1 QG1 VAL 77 - HB3 PRO 412 lone 8 100 - 8 - QD1 LEU 93 - HB3 PRO 112 poor 8 60 - 13 - ~3753=1, ~3775=1 QG1 VAL 77 - HB3 PRO 112 lone 8 100 - 8 - QG2 VAL 77 - HB3 PRO 412 lone 6 83 - 7 - QG2 VAL 77 - HB3 PRO 112 lone 5 83 - 6 - Peak 3797 from c13no.peaks (1.83, 2.10, 32.80 ppm; 3.26 A): 2 out of 44 assignments used, quality = 1.00: HG3 PRO 112 + HB2 PRO 112 OK 100 100 - 100 - 2.3=100 HG3 PRO 112 + HB2 PRO 412 OK 83 100 - 83 - 1.8/488=13, 1050/2.3=13, ~1050=8, 2.3/3798=6...(47) HB ILE 100 - HB2 PRO 412 OK 16 96 - 17 - 2.1/3794=2, 3786/2.3=2, ~3777=1, 3755/3.0=1...(7) HB ILE 100 - HB2 PRO 112 OK 15 96 - 16 - 2.1/3794=2, 3786/2.3=1, ~3777=1, 3755/3.0=1...(6) HB3 ARG 74 - HB2 PRO 412 OK 15 60 - 25 - 1.8/3798=2, 3.0/3802=2, 2666/1.8=1, 3786/2.3=1...(7) HB3 ARG 74 - HB2 PRO 112 OK 14 60 - 24 - 1.8/3798=2, 3.0/3802=2, 2666/1.8=1, 3786/2.3=1...(6) HG LEU 87 - HB2 PRO 412 OK 14 87 - 16 - 2.1/3793=2, ~3776=2, 3786/2.3=1, ~3795=1...(6) HG LEU 87 - HB2 PRO 112 OK 13 87 - 15 - 2.1/3793=2, ~3776=2, 3786/2.3=1, ~3795=1...(6) HG LEU 86 - HB2 PRO 412 OK 11 81 - 13 - ~3787=1, 2.1/3794=1, 3786/2.3=1 HG LEU 86 - HB2 PRO 112 OK 10 81 - 13 - ~3787=1, 2.1/3794=1, 3786/2.3=1 HG LEU 84 - HB2 PRO 412 lone 9 99 - 9 - 2.1/3793=1 HG LEU 84 - HB2 PRO 112 lone 9 99 - 9 - 2.1/3793=1 HG2 GLN 91 - HB2 PRO 412 lone 4 97 - 4 - HG2 GLN 91 - HB2 PRO 112 lone 4 97 - 4 - HG2 ARG 103 - HB2 PRO 412 lone 4 99 - 4 - HG2 ARG 103 - HB2 PRO 112 lone 4 99 - 3 - HG3 PRO 112 - HB3 PRO 338 lone 3 85 - 3 - HG3 PRO 112 - HB3 PRO 38 lone 3 85 - 3 - HB2 LEU 122 - HB2 PRO 412 lone 2 81 - 2 - HB2 LEU 122 - HB2 PRO 112 lone 2 81 - 2 - HG2 ARG 123 - HB2 PRO 412 lone 2 100 - 2 - HG2 ARG 123 - HB2 PRO 112 lone 1 100 - 1 - HB3 ARG 124 - HB2 PRO 412 lone 1 63 - 2 - HB3 ARG 124 - HB2 PRO 112 lone 1 63 - 2 - HG LEU 87 - HB3 PRO 338 lone 1 70 - 1 - HG LEU 87 - HB3 PRO 38 lone 1 70 - 1 - HB ILE 100 - HB3 PRO 338 lone 1 79 - 1 - HB ILE 100 - HB3 PRO 38 lone 1 79 - 1 - HG2 ARG 123 - HB3 PRO 38 lone 0 85 - 1 - HG2 ARG 123 - HB3 PRO 338 lone 0 85 - 1 - HG2 ARG 103 - HB3 PRO 338 lone 0 85 - 1 - HG2 ARG 103 - HB3 PRO 38 lone 0 85 - 1 - HG LEU 86 - HB3 PRO 38 lone 0 64 - 1 - HG LEU 86 - HB3 PRO 338 lone 0 64 - 1 - HG LEU 84 - HB3 PRO 338 lone 0 83 - 0 - HG LEU 84 - HB3 PRO 38 lone 0 83 - 0 - HG2 GLN 91 - HB3 PRO 338 lone 0 80 - 0 - HG2 GLN 91 - HB3 PRO 38 lone 0 80 - 0 - HB3 ARG 74 - HB3 PRO 338 lone 0 46 - 1 - HB3 ARG 74 - HB3 PRO 38 lone 0 46 - 1 - HB2 LEU 122 - HB3 PRO 338 lone 0 64 - 0 - HB2 LEU 122 - HB3 PRO 38 lone 0 64 - 0 - HB3 ARG 124 - HB3 PRO 338 lone 0 48 - 0 - HB3 ARG 124 - HB3 PRO 38 lone 0 48 - 0 - Peak 3798 from c13no.peaks (1.91, 2.10, 32.80 ppm; 2.97 A): 2 out of 52 assignments used, quality = 1.00: HB3 PRO 112 + HB2 PRO 112 OK 100 100 - 100 - 1.8=100 HB3 PRO 112 + HB2 PRO 412 OK 75 100 - 75 - 2.3/488=9, 1041=8, 2.3/3797=6, ~488=6...(47) HB3 GLU 113 - HB2 PRO 112 OK 36 100 - 36 - 6.3=10, 3827/3.9=4, 1037/2.3=2, 4.6/3807=2...(16) HB3 GLU 113 - HB2 PRO 412 OK 35 100 - 35 - 3827/3.9=3, 4.0/3810=2, 1037/2.3=2, 3785/2.3=2...(19) HB2 ARG 74 - HB2 PRO 412 OK 21 99 - 21 - 3.0/3802=1, 2667/2.3=1, 2652/3.0=1, 1.8/3797=1...(6) HB2 ARG 74 - HB2 PRO 112 OK 20 99 - 20 - 3.0/3802=1, 2652/3.0=1, 2667/2.3=1, 1.8/3797=1 QB ALA 61 - HB2 PRO 412 OK 12 83 - 15 - 6.0/3792=2, 6.0/3752=2, 1037/2.3=1 QB ALA 61 - HB2 PRO 112 OK 12 83 - 14 - 6.0/3792=2, 6.0/3752=2, 1037/2.3=1 HB3 PRO 109 - HB2 PRO 412 OK 12 65 - 18 - 3.9/3810=1, 1.8/477=1, 2.3/473=1, 3785/2.3=1...(6) HB3 PRO 109 - HB2 PRO 112 OK 11 65 - 16 - 3.9/3810=1, 1.8/477=1, 2.3/473=1, 3694/3.9=1...(6) HG LEU 118 - HB2 PRO 412 poor 8 81 - 10 - 2.1/3794=1 HG LEU 118 - HB2 PRO 112 lone 8 81 - 10 - 2.1/3794=1 HB2 LEU 93 - HB2 PRO 412 lone 5 89 - 6 - HB2 LEU 93 - HB2 PRO 112 lone 5 89 - 6 - QB ARG 46 - HB2 PRO 412 lone 4 97 - 4 - QB ARG 46 - HB2 PRO 112 lone 4 97 - 4 - HB3 ARG 103 - HB2 PRO 412 lone 4 100 - 4 - HB3 ARG 103 - HB2 PRO 112 lone 3 100 - 3 - HG LEU 118 - HB3 PRO 338 lone 3 64 - 4 - ~1517=1 HG LEU 118 - HB3 PRO 38 lone 3 64 - 4 - ~1517=1 HB3 PRO 112 - HB3 PRO 338 lone 2 85 - 3 - HB3 PRO 112 - HB3 PRO 38 lone 2 85 - 3 - HB3 GLU 81 - HB2 PRO 412 lone 2 68 - 3 - HG LEU 122 - HB2 PRO 412 lone 2 81 - 2 - HB3 GLU 81 - HB2 PRO 112 lone 2 68 - 3 - HB2 ARG 124 - HB2 PRO 412 lone 2 90 - 2 - HG LEU 122 - HB2 PRO 112 lone 2 81 - 2 - HB2 ARG 124 - HB2 PRO 112 lone 2 90 - 2 - HB3 GLU 125 - HB2 PRO 412 lone 1 78 - 1 - HB3 GLU 125 - HB2 PRO 112 lone 1 78 - 1 - HB3 GLU 113 - HB3 PRO 338 lone 1 85 - 1 - HB3 GLU 113 - HB3 PRO 38 lone 1 85 - 1 - QB ALA 61 - HB3 PRO 338 lone 1 66 - 1 - QB ALA 61 - HB3 PRO 38 lone 1 66 - 1 - HB3 ARG 103 - HB3 PRO 38 lone 0 86 - 1 - HB3 ARG 103 - HB3 PRO 338 lone 0 86 - 1 - HB2 ARG 74 - HB3 PRO 338 lone 0 83 - 0 - HB2 ARG 74 - HB3 PRO 38 lone 0 83 - 0 - HB2 LEU 93 - HB3 PRO 338 lone 0 71 - 0 - HB2 LEU 93 - HB3 PRO 38 lone 0 71 - 0 - HB3 GLU 125 - HB3 PRO 338 lone 0 62 - 0 - HB3 GLU 125 - HB3 PRO 38 lone 0 62 - 0 - HG LEU 122 - HB3 PRO 38 lone 0 64 - 0 - HG LEU 122 - HB3 PRO 338 lone 0 64 - 0 - QB ARG 46 - HB3 PRO 38 lone 0 80 - 0 - QB ARG 46 - HB3 PRO 338 lone 0 80 - 0 - HB3 PRO 109 - HB3 PRO 338 lone 0 50 - 0 - HB3 PRO 109 - HB3 PRO 38 lone 0 50 - 0 - HB2 ARG 124 - HB3 PRO 338 lone 0 73 - 0 - HB2 ARG 124 - HB3 PRO 38 lone 0 73 - 0 - HB3 GLU 81 - HB3 PRO 338 lone 0 53 - 0 - HB3 GLU 81 - HB3 PRO 38 lone 0 53 - 0 - Peak 3799 from c13no.peaks (4.13, 1.91, 32.80 ppm; 4.41 A): 2 out of 14 assignments used, quality = 1.00: HD2 PRO 112 + HB3 PRO 112 OK 100 100 - 100 - 3.0=100 HD2 PRO 112 + HB3 PRO 412 OK 96 100 - 97 - 3770/2.3=16, ~488=13, ~1050=12, ~3757=10...(56) HA ARG 74 - HB3 PRO 412 OK 43 100 - 44 - 3781/2.3=4, 3802/1.8=4, 3783/2.3=4, 1036/2.3=3...(21) HA ARG 74 - HB3 PRO 112 OK 42 100 - 43 - 3781/2.3=4, 3802/1.8=4, 3783/2.3=4, 1036/2.3=3...(18) HA GLN 64 - HB3 PRO 412 OK 21 93 - 23 - 8.8/3791=2, 6.1/3795=2, 1036/2.3=2, 3783/2.3=2...(9) HA GLN 64 - HB3 PRO 112 OK 20 93 - 22 - 8.8/3791=2, 6.1/3795=2, 1036/2.3=2, 3783/2.3=2...(9) HA PHE 50 - HB3 PRO 412 OK 15 99 - 16 - ~776=2, 3.7/277=2, 1036/2.3=1, 3781/2.3=1...(6) HA PHE 50 - HB3 PRO 112 OK 15 99 - 15 - ~776=2, 3.7/277=2, 1036/2.3=1, 3781/2.3=1...(6) HA GLU 99 - HB3 PRO 412 OK 13 89 - 15 - ~3759=2, 3761/3.0=1, 3781/2.3=1, 3783/2.3=1...(7) HA GLU 99 - HB3 PRO 112 OK 13 89 - 15 - ~3759=2, 3761/3.0=1, 3781/2.3=1, 3783/2.3=1...(7) HA ALA 102 - HB3 PRO 412 OK 12 100 - 12 - 1587/1.8=2, 1036/2.3=1, 3783/2.3=1, 3781/2.3=1 HA ALA 102 - HB3 PRO 112 OK 12 100 - 12 - 1587/1.8=2, 1036/2.3=1, 3783/2.3=1, 3781/2.3=1 HA PRO 98 - HB3 PRO 412 lone 5 65 - 7 - HA PRO 98 - HB3 PRO 112 lone 5 65 - 7 - Peak 3800 from c13no.peaks (3.81, 1.91, 32.80 ppm; 4.26 A): 6 out of 32 assignments used, quality = 1.00: HD3 PRO 112 + HB3 PRO 112 OK 100 100 - 100 - 3.0=100 HD3 PRO 112 + HB3 PRO 412 OK 95 100 - 95 - 3757/2.3=14, ~488=12, ~1050=11, ~3770=11...(59) HA GLU 113 + HB3 PRO 112 OK 80 96 - 83 - 5.2=56, 2.9/1269=8, 3.6/1280=4, ~549=4...(31) HA GLU 113 + HB3 PRO 412 OK 73 96 - 77 - 2.9/3808=7, 3821/3.9=6, 3854=5, ~549=5...(45) HA3 GLY 110 + HB3 PRO 412 OK 56 98 - 57 - 3718/3.9=5, 3.0/1255=5, 3.5/1261=5, 3760/3.0=3...(28) HA3 GLY 110 + HB3 PRO 112 OK 50 98 - 51 - 3718/3.9=5, 3.0/1255=4, 3.5/1261=4, 3760/3.0=3...(24) HD2 PRO 97 - HB3 PRO 412 OK 25 99 - 26 - ~3759=2, ~3378=2, ~3771=2, ~3758=2...(12) HD2 PRO 97 - HB3 PRO 112 OK 25 99 - 25 - ~3759=2, ~3378=2, ~3771=2, ~3758=2...(12) HA LEU 62 - HB3 PRO 412 OK 24 60 - 40 - 4.0/3791=10, 4.0/3751=7, 3.0/882=3, ~3774=3...(15) HA LEU 62 - HB3 PRO 112 OK 24 60 - 39 - 4.0/3791=10, 4.0/3751=7, 3.0/882=3, ~3774=3...(14) HD3 PRO 58 - HB3 PRO 412 OK 18 100 - 19 - 2153/1.8=1, ~2137=1 HD3 PRO 58 - HB3 PRO 112 OK 18 100 - 18 - 2153/1.8=1, ~2137=1 HA ARG 66 - HB3 PRO 412 OK 12 97 - 12 - 6.3/3795=2 HA ARG 66 - HB3 PRO 112 OK 11 97 - 12 - 6.3/3795=2 HA VAL 104 - HB3 PRO 412 lone 9 95 - 9 - ~3804=1 HA VAL 104 - HB3 PRO 112 lone 9 95 - 9 - HA GLU 81 - HB3 PRO 412 poor 8 76 - 11 - 3.6/1059=3, 3.0/1049=1 HA GLU 81 - HB3 PRO 112 poor 8 76 - 11 - 3.6/1059=3, 3.0/1049=1 HA LYS 80 - HB3 PRO 412 lone 7 83 - 9 - 3.6/1049=1 HA LYS 80 - HB3 PRO 112 lone 7 83 - 8 - 3.6/1049=1 QA GLY 128 - HB3 PRO 412 poor 7 63 - 10 - 3499/3.9=4, ~288=2, ~3804=1 QA GLY 128 - HB3 PRO 112 poor 6 63 - 10 - 3499/3.9=4, ~288=2, ~3804=1 HD2 PRO 126 - HB3 PRO 412 lone 6 96 - 6 - HD2 PRO 126 - HB3 PRO 112 lone 5 96 - 5 - HD3 PRO 98 - HB3 PRO 412 lone 4 71 - 6 - HD3 PRO 98 - HB3 PRO 112 lone 4 71 - 6 - HA2 GLY 94 - HB3 PRO 412 lone 4 78 - 5 - HA2 GLY 94 - HB3 PRO 112 lone 4 78 - 5 - HA GLU 54 - HB3 PRO 412 lone 4 81 - 5 - HA GLU 54 - HB3 PRO 112 lone 4 81 - 5 - HA ARG 48 - HB3 PRO 412 lone 3 73 - 4 - HA ARG 48 - HB3 PRO 112 lone 3 73 - 4 - Peak 3801 from c13no.peaks (3.81, 2.10, 32.80 ppm; 3.98 A): 5 out of 64 assignments used, quality = 1.00: HD3 PRO 112 + HB2 PRO 112 OK 100 100 - 100 - 3.0=100 HD3 PRO 112 + HB2 PRO 412 OK 93 100 - 93 - 2.3/488=16, 3757/2.3=12, 2.3/3797=10, ~1050=10...(55) HA GLU 113 + HB2 PRO 112 OK 72 96 - 75 - 5.2=46, 3854/1.8=5, 3.6/3807=5, ~1269=4...(26) HA GLU 113 + HB2 PRO 412 OK 68 96 - 71 - 3821/3.9=6, 2.9/3810=5, 6.3/488=5, 3854/1.8=5...(40) HA3 GLY 110 + HB2 PRO 412 OK 51 98 - 52 - 3718/3.9=5, 3.5/1260=4, 3.0/3810=3, 3760/3.0=3...(26) HA3 GLY 110 - HB2 PRO 112 OK 45 98 - 46 - 3718/3.9=4, 3.5/1260=3, 3.0/3810=3, 3760/3.0=3...(22) HD2 PRO 97 - HB2 PRO 412 OK 23 99 - 24 - ~3759=2, 2.3/3387=2, 1.8/3379=2, ~3378=1...(11) HD2 PRO 97 - HB2 PRO 112 OK 23 99 - 23 - ~3759=2, 1.8/3379=2, 2.3/3387=2, ~3378=1...(11) HA LEU 62 - HB2 PRO 412 OK 21 60 - 34 - 4.0/3792=9, 4.0/3752=7, ~3774=3, ~3754=2...(12) HA LEU 62 - HB2 PRO 112 OK 20 60 - 34 - 4.0/3792=9, 4.0/3752=6, ~3774=3, ~3754=2...(12) HD3 PRO 58 - HB2 PRO 412 OK 18 100 - 18 - 2153=1 HD3 PRO 58 - HB2 PRO 112 OK 17 100 - 17 - 2153=1 HA ARG 66 - HB2 PRO 412 OK 10 97 - 11 - 6.3/3793=1 HA ARG 66 - HB2 PRO 112 lone 10 97 - 10 - 6.3/3793=1 HA VAL 104 - HB2 PRO 412 lone 9 95 - 10 - HA VAL 104 - HB2 PRO 112 lone 9 95 - 9 - HA LYS 80 - HB2 PRO 412 lone 7 83 - 9 - 4.4/2879=1 HA LYS 80 - HB2 PRO 112 lone 7 83 - 8 - 4.4/2879=1 HD2 PRO 97 - HB3 PRO 338 lone 7 83 - 8 - HD2 PRO 97 - HB3 PRO 38 lone 7 83 - 8 - HD3 PRO 58 - HB3 PRO 338 lone 6 85 - 7 - HA GLU 81 - HB2 PRO 412 lone 6 76 - 8 - 3.6/3807=1 HD3 PRO 58 - HB3 PRO 38 lone 6 85 - 7 - HA GLU 81 - HB2 PRO 112 lone 6 76 - 8 - 3.6/3807=1 QA GLY 128 - HB2 PRO 412 lone 6 63 - 9 - 3499/3.9=4, ~288=2, ~3804=1 QA GLY 128 - HB2 PRO 112 lone 5 63 - 9 - 3499/3.9=4, ~288=2, ~3804=1 HD3 PRO 98 - HB2 PRO 412 lone 5 71 - 7 - 3.8/3392=1 HD3 PRO 98 - HB2 PRO 112 lone 5 71 - 7 - 3.8/3392=1 HD2 PRO 126 - HB2 PRO 412 lone 5 96 - 5 - HD3 PRO 112 - HB3 PRO 338 lone 4 86 - 5 - HD2 PRO 126 - HB2 PRO 112 lone 4 96 - 5 - HD3 PRO 112 - HB3 PRO 38 lone 4 86 - 5 - HD3 PRO 98 - HB3 PRO 38 lone 4 55 - 7 - HD3 PRO 98 - HB3 PRO 338 lone 4 55 - 7 - HA2 GLY 94 - HB2 PRO 412 lone 3 78 - 4 - HA2 GLY 94 - HB2 PRO 112 lone 3 78 - 4 - HA ARG 48 - HB2 PRO 412 lone 2 73 - 3 - HA ARG 48 - HB2 PRO 112 lone 2 73 - 3 - HA GLU 54 - HB2 PRO 412 lone 2 81 - 2 - HA GLU 54 - HB2 PRO 112 lone 2 81 - 2 - HA GLU 113 - HB3 PRO 338 lone 2 79 - 2 - HA GLU 113 - HB3 PRO 38 lone 2 79 - 2 - HA VAL 104 - HB3 PRO 338 lone 2 78 - 2 - HA VAL 104 - HB3 PRO 38 lone 2 78 - 2 - HA GLU 54 - HB3 PRO 338 lone 2 64 - 3 - HA GLU 54 - HB3 PRO 38 lone 2 64 - 3 - HA ARG 66 - HB3 PRO 338 lone 1 81 - 1 - HA ARG 66 - HB3 PRO 38 lone 1 81 - 1 - HA3 GLY 110 - HB3 PRO 338 lone 1 83 - 1 - HA3 GLY 110 - HB3 PRO 38 lone 1 83 - 1 - HD2 PRO 126 - HB3 PRO 38 lone 1 79 - 1 - HD2 PRO 126 - HB3 PRO 338 lone 1 79 - 1 - HA LYS 80 - HB3 PRO 338 lone 1 66 - 1 - HA LYS 80 - HB3 PRO 38 lone 1 66 - 1 - HA2 GLY 94 - HB3 PRO 338 lone 1 62 - 1 - HA2 GLY 94 - HB3 PRO 38 lone 1 62 - 1 - HA ARG 48 - HB3 PRO 338 lone 0 57 - 1 - HA ARG 48 - HB3 PRO 38 lone 0 57 - 1 - HA GLU 81 - HB3 PRO 338 lone 0 59 - 1 - HA GLU 81 - HB3 PRO 38 lone 0 59 - 1 - HA LEU 62 - HB3 PRO 338 lone 0 46 - 1 - HA LEU 62 - HB3 PRO 38 lone 0 46 - 1 - QA GLY 128 - HB3 PRO 338 lone 0 48 - 0 - QA GLY 128 - HB3 PRO 38 lone 0 48 - 0 - Peak 3802 from c13no.peaks (4.13, 2.10, 32.80 ppm; 4.15 A): 2 out of 28 assignments used, quality = 1.00: HD2 PRO 112 + HB2 PRO 112 OK 100 100 - 100 - 3.0=100 HD2 PRO 112 + HB2 PRO 412 OK 95 100 - 95 - 2.3/488=17, 3770/2.3=15, ~1050=11, 2.3/3797=10...(56) HA ARG 74 - HB2 PRO 412 OK 41 100 - 41 - 3799/1.8=4, 3781/2.3=4, 3783/2.3=4, 1036/2.3=3...(17) HA ARG 74 - HB2 PRO 112 OK 39 100 - 39 - 3799/1.8=4, 3781/2.3=3, 3783/2.3=3, 1036/2.3=3...(17) HA GLN 64 - HB2 PRO 412 OK 19 93 - 21 - 8.8/3792=2, 3799/1.8=2, 1036/2.3=2, 3783/2.3=2...(9) HA GLN 64 - HB2 PRO 112 OK 18 93 - 20 - 8.8/3792=2, 3799/1.8=2, 1036/2.3=2, 3783/2.3=2...(9) HA GLU 99 - HB2 PRO 412 OK 13 89 - 15 - ~3759=1, 3761/3.0=1, 3781/2.3=1, 3783/2.3=1 HA ALA 102 - HB2 PRO 412 OK 13 100 - 13 - 1587=2, 1036/2.3=1, 3781/2.3=1, 3783/2.3=1...(6) HA GLU 99 - HB2 PRO 112 OK 12 89 - 14 - ~3759=1, 3761/3.0=1, 3781/2.3=1, 3783/2.3=1 HA ALA 102 - HB2 PRO 112 OK 12 100 - 12 - 1587=2, 1036/2.3=1, 3781/2.3=1, 3783/2.3=1 HA PHE 50 - HB2 PRO 412 OK 12 99 - 12 - ~776=2, 3799/1.8=1, 1036/2.3=1, 3781/2.3=1 HA PHE 50 - HB2 PRO 112 OK 11 99 - 11 - ~776=2, 3799/1.8=1, 1036/2.3=1, 3781/2.3=1 HA ALA 102 - HB3 PRO 38 lone 7 87 - 8 - ~1517=2, ~1526=2, 1594/3.9=2, 1587=1 HA ALA 102 - HB3 PRO 338 lone 7 87 - 8 - ~1517=2, ~1526=2, 1594/4.1=1, 1587=1 HA PRO 98 - HB2 PRO 412 lone 6 65 - 9 - HA PRO 98 - HB2 PRO 112 lone 5 65 - 8 - HD2 PRO 112 - HB3 PRO 338 lone 4 87 - 5 - HD2 PRO 112 - HB3 PRO 38 lone 4 87 - 5 - HA GLU 99 - HB3 PRO 338 lone 1 71 - 2 - HA GLU 99 - HB3 PRO 38 lone 1 71 - 2 - HA PRO 98 - HB3 PRO 338 lone 1 50 - 3 - HA PRO 98 - HB3 PRO 38 lone 1 50 - 3 - HA GLN 64 - HB3 PRO 338 lone 1 76 - 2 - HA PHE 50 - HB3 PRO 338 lone 1 84 - 1 - HA GLN 64 - HB3 PRO 38 lone 1 76 - 2 - HA PHE 50 - HB3 PRO 38 lone 1 84 - 1 - HA ARG 74 - HB3 PRO 338 lone 1 87 - 1 - HA ARG 74 - HB3 PRO 38 lone 1 87 - 1 - Peak 3803 from c13no.peaks (7.82, 3.98, 66.42 ppm; 5.20 A): 2 out of 8 assignments used, quality = 0.95: H GLU 114 + HA PRO 112 OK 81 96 - 85 - 6.5=51, 535/3.6=14, 572/4.8=12, 563/5.8=10...(24) H GLU 114 + HA PRO 412 OK 73 96 - 77 - 535/3.5=13, 572/4.8=13, 563/5.9=10, 4.6/3804=10...(31) H LEU 118 - HA PRO 112 OK 24 90 - 26 - 536/3.6=3, 7.9/3805=3, 3807/2.3=2, 4.8/3743=2...(11) H LEU 118 - HA PRO 412 OK 23 90 - 26 - 536/3.5=3, 7.9/3805=3, 3807/2.3=3, 4.8/3743=2...(10) H ALA 61 - HA PRO 412 OK 19 63 - 31 - 7.2/3745=6, 7.2/3746=5, 8.1/3742=4, 2.9/1604=3...(9) H ALA 61 - HA PRO 112 OK 19 63 - 30 - 7.2/3745=6, 7.2/3746=5, 8.1/3742=4, 2.9/1604=3...(8) H ARG 123 - HA PRO 112 lone 5 95 - 5 - H ARG 123 - HA PRO 412 lone 5 95 - 5 - Peak 3804 from c13no.peaks (7.96, 3.98, 66.42 ppm; 4.33 A): 4 out of 12 assignments used, quality = 0.82: H ALA 115 + HA PRO 412 OK 55 98 - 56 - 564/3.5=8, 2.9/3742=8, 566/5.9=7, 1283/2.3=5...(23) H ALA 115 + HA PRO 112 OK 50 98 - 51 - 564/3.6=8, 2.9/3742=7, 566/5.8=7, 4.6/3803=6...(18) H GLY 128 + HA PRO 412 OK 11 90 - 12 - 288/5.3=4, 288/3.6=3, 543/3.5=2 H GLY 128 + HA PRO 112 OK 11 90 - 12 - 288/5.4=3, 288/3.6=3, 543/3.6=2 H VAL 104 - HA PRO 412 lone 10 97 - 10 - H VAL 104 - HA PRO 112 lone 9 97 - 9 - H ARG 70 - HA PRO 412 lone 6 99 - 6 - H ARG 70 - HA PRO 112 lone 6 99 - 6 - H GLU 41 - HA PRO 112 lone 4 99 - 4 - H GLU 41 - HA PRO 412 lone 4 99 - 4 - H GLY 121 - HA PRO 412 lone 4 97 - 4 - H GLY 121 - HA PRO 112 lone 4 97 - 4 - Peak 3805 from c13no.peaks (8.53, 3.98, 66.42 ppm; 4.49 A): 5 out of 8 assignments used, quality = 0.75: H ALA 116 + HA PRO 412 OK 34 81 - 42 - 4.6/3804=7, 3.7/3742=7, 634/3.5=6, 3813/3.8=4...(13) H ALA 116 + HA PRO 112 OK 33 81 - 41 - 4.6/3804=7, 3.7/3742=7, 634/3.6=5, 3813/3.8=3...(14) H LEU 89 + HA PRO 412 OK 22 85 - 26 - 3813/3.8=4, 3811/3.8=3, 4.3/3743=2, 4.7/3809=2...(8) H LEU 89 + HA PRO 112 OK 21 85 - 24 - 3813/3.8=4, 3811/3.8=3, 4.3/3743=2, 4.7/3809=2...(8) H LEU 68 + HA PRO 412 OK 10 93 - 11 - 3813/3.8=1, 544/3.5=1, 3824/5.3=1, 3811/3.8=1 H LEU 68 - HA PRO 112 poor 10 93 - 10 - 3813/3.8=1, 544/3.6=1, 3824/5.4=1 H SER 79 - HA PRO 412 lone 7 93 - 8 - 326=1 H SER 79 - HA PRO 112 lone 7 93 - 8 - 326=1 Peak 3807 from c13no.peaks (7.83, 2.10, 32.80 ppm; 5.29 A): 2 out of 20 assignments used, quality = 0.95: H GLU 114 + HB2 PRO 112 OK 80 99 - 81 - 6.8=46, 535/3.9=14, 572/6.0=10, 3803/2.3=9...(21) H GLU 114 + HB2 PRO 412 OK 77 99 - 78 - 536/3.9=13, 572/6.0=11, 3803/2.3=8, 563/7.1=8...(31) H LEU 118 - HB2 PRO 412 OK 29 100 - 29 - 536/3.9=4, 3822/5.0=3, 3803/2.3=3, 4.8/3794=2...(13) H LEU 118 - HB2 PRO 112 OK 28 100 - 28 - 536/3.9=3, 3803/2.3=3, 3822/5.2=3, 4.8/3794=2...(13) H GLN 82 - HB2 PRO 412 OK 26 93 - 29 - 1059/6.3=5, 1059/1.8=4, 536/3.9=3, 1056/6.9=3...(9) H GLN 82 - HB2 PRO 112 OK 24 93 - 26 - 1059/6.3=4, 1059/1.8=4, 536/3.9=3, 3822/5.2=3...(8) H ALA 43 - HB3 PRO 38 lone 6 59 - 10 - 740/8.3=3, ~1528=2, 695/8.6=1, 699/5.2=1 H ALA 43 - HB3 PRO 338 lone 5 59 - 8 - 740/8.6=2, ~1528=2, 695/8.7=1 H LEU 118 - HB3 PRO 338 lone 4 87 - 4 - H LEU 118 - HB3 PRO 38 lone 4 87 - 4 - H GLU 114 - HB3 PRO 338 lone 3 85 - 4 - H GLU 114 - HB3 PRO 38 lone 3 85 - 4 - H ALA 43 - HB2 PRO 412 lone 3 76 - 4 - H ALA 43 - HB2 PRO 112 lone 3 76 - 4 - H GLN 82 - HB3 PRO 338 lone 3 76 - 4 - 1055/8.7=1 H GLN 82 - HB3 PRO 38 lone 3 76 - 4 - 1055/8.6=1 HE21 GLN 71 - HB2 PRO 412 lone 2 63 - 3 - HE21 GLN 71 - HB2 PRO 112 lone 2 63 - 3 - HE21 GLN 71 - HB3 PRO 338 lone 1 48 - 2 - HE21 GLN 71 - HB3 PRO 38 lone 1 48 - 2 - Peak 3808 from c13no.peaks (8.94, 1.91, 32.80 ppm; 4.43 A): 3 out of 6 assignments used, quality = 0.99: H GLU 113 + HB3 PRO 112 OK 93 93 - 100 - 3.9=100 H GLU 113 + HB3 PRO 412 OK 76 93 - 81 - 549/3.0=10, 3810/1.8=8, 3814/2.3=7, 545/6.0=7...(39) H GLY 110 + HB3 PRO 412 OK 47 73 - 64 - 1255=5, 3810/1.8=5, 559/6.0=5, 3814/2.3=5...(37) H GLY 110 - HB3 PRO 112 OK 43 73 - 58 - 559/6.0=5, 1255=5, 3810/1.8=5, 3815/3.0=4...(29) H VAL 88 - HB3 PRO 412 OK 34 89 - 38 - 1116/2.3=9, 3814/2.3=5, 3810/1.8=4, 3.9/3796=4...(10) H VAL 88 - HB3 PRO 112 OK 33 89 - 37 - 1116/2.3=9, 3814/2.3=4, 3810/1.8=4, 3.9/3796=4...(10) Peak 3809 from c13no.peaks (8.94, 3.98, 66.42 ppm; 5.11 A): 4 out of 6 assignments used, quality = 1.00: H GLU 113 + HA PRO 112 OK 93 93 - 100 - 3.6=100 H GLU 113 + HA PRO 412 OK 84 93 - 90 - 545/4.8=13, 5.0/485=12, 549/3.6=11, 3808/2.3=10...(42) H GLY 110 + HA PRO 412 OK 52 73 - 71 - 559/4.8=9, 538/5.9=7, 3808/2.3=6, 3810/2.3=6...(33) H GLY 110 + HA PRO 112 OK 52 73 - 71 - 8.9=19, 559/4.8=9, 538/5.8=8, 3808/2.3=6...(25) H VAL 88 - HA PRO 412 OK 43 89 - 48 - 1116/3.8=9, 3808/2.3=5, 3814/3.8=5, 3810/2.3=5...(17) H VAL 88 - HA PRO 112 OK 42 89 - 47 - 1116/3.8=9, 3808/2.3=4, 3814/3.8=4, 3810/2.3=4...(15) Peak 3810 from c13no.peaks (8.94, 2.10, 32.80 ppm; 4.61 A): 3 out of 12 assignments used, quality = 0.99: H GLU 113 + HB2 PRO 112 OK 93 93 - 100 - 3.9=100 H GLU 113 + HB2 PRO 412 OK 79 93 - 84 - 5.0/488=11, 549/3.0=10, 3808/1.8=10, 545/6.0=8...(37) H GLY 110 + HB2 PRO 412 OK 50 73 - 68 - 3808/1.8=6, 559/6.0=5, 3814/2.3=5, 3812/2.3=5...(41) H GLY 110 - HB2 PRO 112 OK 45 73 - 61 - 559/6.0=6, 3808/1.8=5, 3815/3.0=5, 3816/3.0=4...(33) H VAL 88 - HB2 PRO 412 OK 38 89 - 43 - 1116/2.3=10, 3814/2.3=5, 3808/1.8=4, 3809/2.3=4...(11) H VAL 88 - HB2 PRO 112 OK 36 89 - 41 - 1116/2.3=9, 3814/2.3=5, 3808/1.8=4, 3809/2.3=4...(10) H GLU 113 - HB3 PRO 338 lone 3 76 - 4 - H GLU 113 - HB3 PRO 38 lone 3 76 - 3 - H VAL 88 - HB3 PRO 338 lone 2 71 - 3 - H VAL 88 - HB3 PRO 38 lone 2 71 - 3 - H GLY 110 - HB3 PRO 338 lone 1 57 - 2 - H GLY 110 - HB3 PRO 38 lone 1 57 - 2 - Peak 3811 from c13no.peaks (8.51, 2.54, 28.60 ppm; 4.67 A): 10 out of 12 assignments used, quality = 0.95: H LEU 89 + HG2 PRO 412 OK 45 100 - 45 - 4.3/3149=16, 3813/1.8=7, 4.7/1116=6, 4.3/3789=4...(12) H LEU 89 + HG2 PRO 112 OK 44 100 - 44 - 4.3/3149=16, 3813/1.8=6, 4.7/1116=5, 4.3/3789=4...(11) H ALA 116 + HG2 PRO 412 OK 34 100 - 34 - 634/5.0=6, 3813/1.8=5, 3805/3.8=5, 976/2.3=3...(12) H ALA 116 + HG2 PRO 112 OK 32 100 - 32 - 634/5.0=5, 3813/1.8=5, 3805/3.8=5, 976/2.3=2...(10) H GLN 59 + HG2 PRO 412 OK 17 85 - 20 - 3813/1.8=2, 544/5.0=2, 834/2.3=1, 842/3750=1...(6) H GLN 59 + HG2 PRO 112 OK 15 85 - 18 - 3813/1.8=2, 544/5.0=2, 834/2.3=1, 842/3750=1...(6) H GLN 101 + HG2 PRO 412 OK 15 96 - 15 - 3813/1.8=2, 4.3/3789=2, 4.4/3786=2 H GLN 101 + HG2 PRO 112 OK 14 96 - 15 - 4.3/3789=2, 3813/1.8=2, 4.4/3786=2 H LEU 68 + HG2 PRO 412 OK 13 100 - 13 - 3813/1.8=2, 3805/3.8=1, 544/5.0=1 H LEU 68 + HG2 PRO 112 OK 12 100 - 12 - 3813/1.8=2, 3805/3.8=1, 544/5.0=1 H GLY 127 - HG2 PRO 412 lone 6 85 - 7 - H GLY 127 - HG2 PRO 112 lone 5 85 - 6 - Peak 3812 from c13no.peaks (8.94, 2.54, 28.60 ppm; 4.71 A): 5 out of 6 assignments used, quality = 1.00: H GLU 113 + HG2 PRO 112 OK 87 93 - 94 - 5.0=81, 549/2.3=11, 3814/1.8=10, 545/5.7=9...(27) H GLU 113 + HG2 PRO 412 OK 82 93 - 88 - 3.9/488=15, 3.6/485=13, 5.0/1050=12, 549/2.3=12...(36) H VAL 88 + HG2 PRO 412 OK 54 89 - 61 - 3.9/3149=18, 1116=10, 3814/1.8=6, 4.7/3811=4...(19) H VAL 88 + HG2 PRO 112 OK 53 89 - 60 - 3.9/3149=17, 1116=10, 3814/1.8=5, 4.7/3811=4...(19) H GLY 110 + HG2 PRO 412 OK 51 73 - 70 - 5.7/3767=9, 559/5.7=6, 3808/2.3=6, 3815/2.3=6...(37) H GLY 110 - HG2 PRO 112 OK 44 73 - 60 - 5.7/3767=9, 3815/2.3=6, 3816/2.3=5, 3808/2.3=5...(28) Peak 3813 from c13no.peaks (8.52, 1.82, 28.60 ppm; 4.67 A): 10 out of 14 assignments used, quality = 0.92: H LEU 89 + HG3 PRO 412 OK 39 97 - 40 - 4.3/3778=12, 3811/1.8=7, 4.3/3777=4, 3805/3.8=4...(11) H LEU 89 + HG3 PRO 112 OK 37 97 - 38 - 4.3/3778=11, 3811/1.8=7, 4.3/3777=4, 3805/3.8=4...(10) H ALA 116 + HG3 PRO 412 OK 33 96 - 34 - 3805/3.8=6, 634/5.0=5, 3811/1.8=5, 3824/5.9=3...(10) H ALA 116 + HG3 PRO 112 OK 31 96 - 32 - 3805/3.8=6, 634/5.0=5, 3811/1.8=5, 3824/6.3=2...(10) H GLN 101 + HG3 PRO 412 OK 14 81 - 17 - 4.3/3777=3, 3811/1.8=2, 3.6/421=1, 5.3/3777=1...(6) H GLN 101 + HG3 PRO 112 OK 13 81 - 16 - 4.3/3777=3, 3811/1.8=2, 3.6/421=1, 5.3/3777=1...(6) H LEU 68 + HG3 PRO 412 OK 12 100 - 12 - 3811/1.8=2, 3805/3.8=2, 544/5.0=1 H LEU 68 + HG3 PRO 112 OK 11 100 - 11 - 3811/1.8=2, 3805/3.8=2, 544/5.0=1 H GLN 59 + HG3 PRO 412 OK 11 63 - 18 - 3811/1.8=2, 544/5.0=2, 834/2.3=1 H GLN 59 + HG3 PRO 112 OK 10 63 - 16 - 3811/1.8=2, 544/5.0=1, 834/2.3=1 H SER 79 - HG3 PRO 412 lone 4 76 - 6 - 3805/3.8=1 H GLY 127 - HG3 PRO 412 lone 4 63 - 7 - H SER 79 - HG3 PRO 112 lone 4 76 - 5 - 3805/3.8=1 H GLY 127 - HG3 PRO 112 lone 4 63 - 6 - Peak 3814 from c13no.peaks (8.94, 1.82, 28.60 ppm; 4.68 A): 5 out of 6 assignments used, quality = 1.00: H GLU 113 + HG3 PRO 112 OK 87 93 - 93 - 5.0=80, 549/2.3=11, 3812/1.8=9, 545/5.7=9...(23) H GLU 113 + HG3 PRO 412 OK 77 93 - 83 - 5.0/1050=12, 549/2.3=12, 3808/2.3=9, 545/5.7=9...(34) H VAL 88 + HG3 PRO 412 OK 49 89 - 56 - 3.9/3778=13, 1116/1.8=11, 3.9/3777=5, 4.7/3813=4...(18) H GLY 110 + HG3 PRO 412 OK 49 73 - 66 - 5.7/3766=9, 559/5.7=6, 3808/2.3=6, 3815/2.3=5...(35) H VAL 88 + HG3 PRO 112 OK 48 89 - 54 - 3.9/3778=13, 1116/1.8=11, 3.9/3777=4, 3808/2.3=4...(17) H GLY 110 - HG3 PRO 112 OK 42 73 - 58 - 5.7/3766=9, 3815/2.3=6, 3816/2.3=5, 3808/2.3=5...(26) Peak 3815 from c13no.peaks (8.94, 4.13, 51.57 ppm; 4.91 A): 4 out of 6 assignments used, quality = 0.99: H GLU 113 + HD2 PRO 112 OK 85 93 - 91 - 5.6=68, 545/3.8=15, 3814/2.3=10, 3816/1.8=9...(25) H GLU 113 + HD2 PRO 412 OK 82 93 - 88 - 545/3.8=15, 549=13, 5.0/3770=12, 3816/1.8=9...(34) H GLY 110 + HD2 PRO 112 OK 56 73 - 77 - 7.8=25, 559/3.8=11, 538/4.8=9, 3816/1.8=6...(34) H GLY 110 + HD2 PRO 412 OK 56 73 - 76 - 5.7/3765=11, 559/3.8=10, 538/4.8=9, 3816/1.8=6...(36) H VAL 88 - HD2 PRO 412 OK 34 89 - 38 - 1116/2.3=11, 3814/2.3=6, 3816/1.8=4, 3808/3.0=4...(13) H VAL 88 - HD2 PRO 112 OK 34 89 - 38 - 1116/2.3=10, 3814/2.3=5, 3816/1.8=4, 3808/3.0=4...(10) Peak 3816 from c13no.peaks (8.94, 3.81, 51.57 ppm; 5.08 A): 4 out of 6 assignments used, quality = 1.00: H GLU 113 + HD3 PRO 112 OK 88 93 - 94 - 5.6=75, 545/3.8=16, 549/1.8=12, 3814/2.3=10...(25) H GLU 113 + HD3 PRO 412 OK 83 93 - 89 - 545/3.8=16, 549/1.8=13, 5.0/3757=11, 3808/3.0=9...(40) H GLY 110 + HD3 PRO 412 OK 57 73 - 77 - 5.7/3764=11, 559/3.8=10, 538/4.8=9, 3815/1.8=7...(34) H GLY 110 + HD3 PRO 112 OK 56 73 - 77 - 7.8=28, 559/3.8=11, 538/4.8=10, 3815/1.8=7...(29) H VAL 88 - HD3 PRO 412 OK 38 89 - 43 - 1116/2.3=11, 3814/2.3=6, 3815/1.8=4, 3808/3.0=4...(14) H VAL 88 - HD3 PRO 112 OK 37 89 - 42 - 1116/2.3=11, 3814/2.3=6, 3815/1.8=4, 3808/3.0=4...(13) Peak 3817 from c13no.peaks (7.84, 2.46, 37.66 ppm; 4.34 A): 4 out of 12 assignments used, quality = 0.95: H GLU 114 + HG2 GLU 113 OK 68 93 - 73 - 5.4=51, 3819/1.8=10, 4.6/1266=9, 3828/3.0=7...(15) H GLU 114 + HG2 GLU 413 OK 59 93 - 64 - 4.6/1266=9, 3.6/492=9, 3819/1.8=8, 536/4.6=8...(21) H GLN 82 + HG2 GLU 413 OK 40 99 - 40 - 1059/2.8=8, 1056=8, 3819/1.8=6, 3828/2.8=4...(14) H GLN 82 + HG2 GLU 113 OK 37 99 - 38 - 1056=8, 1059/3.0=7, 3819/1.8=5, 3828/3.0=3...(12) H LEU 118 - HG2 GLU 413 OK 29 97 - 30 - 3819/1.8=3, 3.6/3841=3, 5.9/3838=3, 3822/4.0=2...(12) H LEU 118 - HG2 GLU 113 OK 27 97 - 28 - 3.6/3841=3, 3819/1.8=3, 5.9/3838=3, 3822/3.6=3...(12) H ALA 43 - HG2 GLU 413 lone 4 92 - 4 - H ALA 43 - HG2 GLU 113 lone 4 92 - 4 - H GLU 85 - HG2 GLU 413 lone 2 60 - 4 - H GLU 85 - HG2 GLU 113 lone 2 60 - 3 - HE21 GLN 71 - HG2 GLU 113 lone 2 83 - 2 - HE21 GLN 71 - HG2 GLU 413 lone 2 83 - 2 - Peak 3818 from c13no.peaks (8.94, 2.46, 37.66 ppm; 4.11 A): 2 out of 6 assignments used, quality = 0.94: H GLU 113 + HG2 GLU 113 OK 75 93 - 80 - 5.2=50, 1267/1.8=16, 1268/3.0=13, 3827/3.0=10...(21) H GLU 113 + HG2 GLU 413 OK 75 93 - 80 - 1266=17, 1267/1.8=17, 1268/2.8=11, 2.9/492=9...(32) H GLY 110 - HG2 GLU 413 OK 27 73 - 37 - 3820/1.8=5, 3827/2.8=4, 539/5.1=4, 3829/2.8=3...(15) H GLY 110 - HG2 GLU 113 OK 25 73 - 34 - 3820/1.8=5, 3827/3.0=4, 3829/3.0=3, 539/5.4=3...(15) H VAL 88 - HG2 GLU 413 OK 15 89 - 17 - 3821/4.0=2, 3829/2.8=2, 1116/8.0=2, 3820/1.8=2...(8) H VAL 88 - HG2 GLU 113 OK 15 89 - 16 - 3821/3.6=2, 3829/3.0=2, 3820/1.8=2, 1116/8.5=1...(6) Peak 3819 from c13no.peaks (7.84, 2.22, 37.66 ppm; 4.40 A): 4 out of 12 assignments used, quality = 0.97: H GLU 114 + HG3 GLU 113 OK 74 93 - 80 - 5.4=53, 3.6/491=14, 4.6/3851=13, 4.6/1267=11...(15) H GLU 114 + HG3 GLU 413 OK 60 93 - 64 - 4.6/1267=11, 3.6/491=10, 3817/1.8=9, 536/4.6=8...(20) H GLN 82 + HG3 GLU 413 OK 44 99 - 44 - 1059/2.8=8, 1056/1.8=8, 1058=6, 3828/2.8=4...(16) H GLN 82 + HG3 GLU 113 OK 41 99 - 42 - 1059/3.0=8, 1056/1.8=7, 1058=6, 3828/3.0=3...(14) H LEU 118 - HG3 GLU 413 OK 25 97 - 26 - 3817/1.8=4, 5.9/3839=4, 3822/4.0=2, 536/4.6=2...(10) H LEU 118 - HG3 GLU 113 OK 24 97 - 24 - 3817/1.8=4, 5.9/3839=4, 3822/3.6=3, 3828/3.0=2...(10) H ALA 43 - HG3 GLU 413 lone 4 92 - 4 - H ALA 43 - HG3 GLU 113 lone 4 92 - 4 - H GLU 85 - HG3 GLU 413 lone 3 60 - 6 - H GLU 85 - HG3 GLU 113 lone 3 60 - 5 - HE21 GLN 71 - HG3 GLU 413 lone 2 83 - 2 - HE21 GLN 71 - HG3 GLU 113 lone 2 83 - 2 - Peak 3820 from c13no.peaks (8.94, 2.22, 37.66 ppm; 4.15 A): 2 out of 6 assignments used, quality = 0.96: H GLU 113 + HG3 GLU 113 OK 81 100 - 82 - 5.2=52, 1266/1.8=16, 2.9/491=15, 1268/3.0=14...(20) H GLU 113 + HG3 GLU 413 OK 81 100 - 81 - 1267=20, 1266/1.8=16, 1268/2.8=12, 2.9/491=11...(31) H GLY 110 - HG3 GLU 413 OK 37 92 - 40 - 539/5.1=5, 1253=5, 3818/1.8=4, 3827/2.8=4...(16) H GLY 110 - HG3 GLU 113 OK 34 92 - 37 - 1253=4, 539/5.4=4, 3818/1.8=4, 3827/3.0=4...(16) H VAL 88 - HG3 GLU 413 OK 12 68 - 18 - 3818/1.8=2, 3821/4.0=2, 3829/2.8=2, 1116/8.0=1...(8) H VAL 88 - HG3 GLU 113 OK 12 68 - 17 - 3818/1.8=2, 3821/3.6=2, 3829/3.0=2, 3827/3.0=1...(6) Peak 3821 from c13no.peaks (8.94, 3.80, 61.11 ppm; 3.70 A): 2 out of 12 assignments used, quality = 0.98: H GLU 113 + HA GLU 113 OK 93 93 - 100 - 2.9=100 H GLU 113 + HA GLU 413 OK 68 93 - 73 - 1268/3.0=9, 1267/4.0=8, 1266/4.0=8, 536/3.6=7...(37) H GLY 110 - HA GLU 413 OK 32 73 - 44 - 535/3.6=4, 3827/3.0=3, 562=3, 3829/3.0=3...(24) H GLY 110 - HA GLU 113 OK 30 73 - 41 - 535/3.6=4, 3827/3.0=3, 3829/3.0=3, 3820/3.6=3...(24) H VAL 88 - HA GLU 413 OK 21 89 - 24 - 3.9/3844=4, 1116/5.9=3, 3829/3.0=1, 3808/5.0=1...(11) H VAL 88 - HA GLU 113 OK 20 89 - 22 - 3.9/3844=3, 1116/6.3=2, 3829/3.0=1, 3818/3.6=1...(10) H VAL 88 - HA ARG 366 poor 7 46 - 15 - 3.9/3844=5, ~3139=2, 3.9/3845=1, 4.0/586=1 H VAL 88 - HA ARG 66 poor 7 46 - 15 - 3.9/3844=5, ~3139=2, 3.9/3845=1, 4.0/586=1 H GLU 113 - HA ARG 366 poor 6 49 - 12 - ~3825=1, 1273/6.3=1 H GLU 113 - HA ARG 66 poor 6 49 - 11 - ~3825=1, 1273/6.3=1 H GLY 110 - HA ARG 366 lone 1 35 - 2 - H GLY 110 - HA ARG 66 lone 1 35 - 2 - Peak 3822 from c13no.peaks (7.83, 3.80, 61.11 ppm; 4.11 A): 2 out of 20 assignments used, quality = 1.00: H GLU 114 + HA GLU 113 OK 99 99 - 100 - 3.6=100 H GLU 114 + HA GLU 413 OK 68 99 - 69 - 535/3.0=11, 571=8, 5.4/491=5, 4.6/3821=5...(29) H GLN 82 - HA GLU 413 OK 33 93 - 35 - 1059/3.0=7, 1056/4.0=4, 3819/4.0=3, 3828/3.0=3...(14) H GLN 82 - HA GLU 113 OK 32 93 - 34 - 1059/3.0=7, 1056/3.6=5, 3819/3.6=3, 3828/3.0=3...(13) H LEU 118 - HA GLU 113 OK 30 100 - 30 - 5.9/3842=3, 536/2.9=3, 3817/3.6=2, 3858/5.3=2...(15) H LEU 118 - HA GLU 413 OK 30 100 - 30 - 536/3.0=3, 5.9/3842=3, 3817/4.0=2, 3858/5.3=2...(14) H GLU 114 - HA ARG 366 lone 5 56 - 9 - 1279/6.3=2 H GLU 114 - HA ARG 66 lone 5 56 - 9 - 1279/6.3=1 H GLN 82 - HA ARG 366 lone 4 49 - 9 - 1054/5.2=1 H GLN 82 - HA ARG 66 lone 4 49 - 9 - 1054/4.6=1 H LEU 118 - HA ARG 366 lone 3 58 - 5 - H ALA 43 - HA GLU 413 lone 3 76 - 4 - H LEU 118 - HA ARG 66 lone 3 58 - 5 - H ALA 43 - HA GLU 113 lone 3 76 - 4 - H ALA 43 - HA ARG 366 lone 2 37 - 6 - ~1626=2 H ALA 43 - HA ARG 66 lone 2 37 - 6 - ~1626=2 HE21 GLN 71 - HA ARG 366 lone 2 29 - 7 - 270/6.9=2, 279/5.1=1, 2473/6.9=1 HE21 GLN 71 - HA ARG 66 lone 2 29 - 6 - 270/7.0=2, 279/5.5=1, 2473/7.0=1 HE21 GLN 71 - HA GLU 413 lone 1 63 - 2 - HE21 GLN 71 - HA GLU 113 lone 1 63 - 2 - Peak 3823 from c13no.peaks (7.39, 3.80, 61.11 ppm; 4.44 A): 8 out of 16 assignments used, quality = 0.90: H GLU 67 + HA ARG 66 OK 56 56 - 100 - 3.6=100 H GLU 67 + HA ARG 366 OK 42 56 - 74 - 210/3.0=19, 952/2.5=12, 111=8, 4.0/185=7...(32) H GLU 67 + HA GLU 413 OK 16 99 - 16 - 4.6/3825=3, 111=2, 4.0/185=1, 4.6/3824=1 H GLU 67 + HA GLU 113 OK 16 99 - 16 - 4.6/3825=3, 111=2, 4.0/185=1, 4.6/3824=1 QE PHE 47 + HA ARG 366 OK 14 34 - 42 - ~307=6, 2.2/103=5, 209/3.0=4, 319/6.3=4...(17) QE PHE 47 + HA ARG 66 OK 14 34 - 41 - ~307=6, 2.2/103=5, 2437/2.5=4, 319/6.3=4...(15) HH2 TRP 72 + HA ARG 366 OK 13 57 - 23 - 2437/2.5=3, 209/3.0=3, 205/6.3=2, 2432/3.3=2...(9) HH2 TRP 72 + HA ARG 66 OK 11 57 - 20 - 2437/2.5=2, 209/3.0=2, 205/6.3=2, 2432/3.3=1...(7) QE PHE 47 - HA GLU 413 poor 9 71 - 13 - 311/5.9=3, 313/5.0=2, ~321=2, 2.2/103=1 QE PHE 47 - HA GLU 113 poor 9 71 - 12 - 311/6.3=2, 313/5.2=2, ~321=2, 2.2/103=1 HZ2 TRP 72 - HA ARG 366 poor 6 28 - 21 - 209/3.0=2, 2437/2.5=2, ~2437=2, 2432/3.3=1...(8) HZ2 TRP 72 - HA ARG 66 poor 5 28 - 18 - 209/3.0=2, 2437/2.5=2, ~2437=1, 2432/3.3=1...(7) HH2 TRP 72 - HA GLU 413 lone 3 100 - 3 - HH2 TRP 72 - HA GLU 113 lone 3 100 - 3 - HZ2 TRP 72 - HA GLU 413 lone 2 60 - 3 - HZ2 TRP 72 - HA GLU 113 lone 2 60 - 3 - Peak 3824 from c13no.peaks (8.53, 3.80, 61.11 ppm; 4.09 A): 8 out of 16 assignments used, quality = 0.83: H ALA 116 + HA GLU 413 OK 32 81 - 40 - 2.9/3842=7, 634/3.0=5, ~1663=4, 3805/5.3=4...(16) H ALA 116 + HA GLU 113 OK 32 81 - 40 - 2.9/3842=7, 634/2.9=5, ~1663=4, 3805/5.4=4...(14) H LEU 68 + HA ARG 66 OK 20 49 - 41 - 6.9=21, 217/3.6=10, 2477/7.0=3, 973/5.5=2...(7) H LEU 68 + HA ARG 366 OK 18 49 - 36 - 217/3.6=9, 4.6/3823=4, 6.5/185=3, 2477/6.9=2...(15) H LEU 89 + HA GLU 413 OK 18 85 - 21 - 4.3/3844=4, 3805/5.3=2, 3813/5.9=2, 3811/5.9=2...(7) H LEU 89 + HA GLU 113 OK 16 85 - 19 - 4.3/3844=4, 3805/5.4=2, 3813/6.3=2, 544/2.9=2...(7) H LEU 68 + HA GLU 413 OK 11 93 - 12 - 4.6/3823=1, 3805/5.3=1, 544/3.0=1 H LEU 68 + HA GLU 113 OK 11 93 - 11 - 4.6/3823=1, 544/2.9=1, 3805/5.4=1 H LEU 89 - HA ARG 366 poor 10 43 - 23 - 4.3/3844=6, 217/3.6=2, ~212=2, 4.3/3845=2...(8) H SER 79 - HA ARG 366 poor 9 49 - 19 - 1033/2.5=5, 217/3.6=3, 1032/6.9=2, 4.6/333=1 H LEU 89 - HA ARG 66 poor 9 43 - 21 - 4.3/3844=6, 217/3.6=2, 4.3/3845=2, ~212=2...(7) H SER 79 - HA ARG 66 poor 8 49 - 17 - 1033/2.5=4, 217/3.6=2, 1032/7.0=2, 4.6/333=1 H SER 79 - HA GLU 413 lone 7 93 - 8 - 1031/4.0=1 H SER 79 - HA GLU 113 lone 7 93 - 7 - 1031/3.6=1 H ALA 116 - HA ARG 366 poor 4 40 - 11 - 217/3.6=1 H ALA 116 - HA ARG 66 lone 4 40 - 10 - 217/3.6=1 Peak 3825 from c13no.peaks (8.68, 3.80, 61.11 ppm; 3.77 A): 6 out of 8 assignments used, quality = 0.87: H ARG 66 + HA ARG 66 OK 54 54 - 100 - 3.0=100 H ARG 66 + HA ARG 366 OK 39 54 - 73 - 2447/2.5=13, 210/3.6=12, 211=10, 2443/3.3=9...(30) H ARG 66 + HA GLU 413 OK 19 98 - 20 - 211=3, 3831/3.0=2, 3830/3.0=2, 4.6/3823=1 H ARG 66 + HA GLU 113 OK 19 98 - 19 - 211=2, 3831/3.0=2, 3830/3.0=2, 4.6/3823=1 H GLU 81 + HA GLU 413 OK 15 76 - 20 - 3830/3.0=4, 3831/3.0=3, 4.6/3822=2, 4.0/490=1 H GLU 81 + HA GLU 113 OK 15 76 - 20 - 3830/3.0=4, 3831/3.0=3, 4.6/3822=2, 4.0/490=1 H GLU 81 - HA ARG 366 poor 5 37 - 14 - 2447/2.5=2, 4.4/740=1, 2443/3.3=1, 4.4/739=1 H GLU 81 - HA ARG 66 poor 5 37 - 13 - 2447/2.5=2, 4.4/286=1, 2443/3.3=1, 2441/4.6=1 Peak 3826 from c13no.peaks (7.85, 1.92, 29.02 ppm; 3.79 A): 6 out of 42 assignments used, quality = 0.94: H GLU 114 + HB3 GLU 113 OK 54 76 - 71 - 4.6=55, 3828/1.8=7, 536/4.0=6, 3819/3.0=6...(14) H GLU 114 + HB3 GLU 413 OK 38 76 - 51 - 536/3.8=6, 1280=5, 3817/2.8=5, 3828/1.8=5...(20) H GLN 82 + HB3 GLU 413 OK 35 100 - 35 - 1059=9, 1056/2.8=6, 3819/2.8=4, 3828/1.8=3...(8) H GLN 82 + HB3 GLU 81 OK 35 47 - 74 - 4.6=55, 339/4.0=12, 2914/3.0=8, 2922/1.8=8...(13) H GLN 82 + HB3 GLU 113 OK 34 100 - 34 - 1059=9, 1056/3.0=5, 3828/1.8=3, 3819/3.0=3...(9) H GLN 82 + HB3 GLU 381 OK 24 47 - 50 - 339/3.9=11, 1053/3.0=9, 3.6/293=7, 2914/3.0=6...(17) H LEU 118 - HB3 GLU 113 OK 17 85 - 20 - 3817/3.0=2, 3819/3.0=2, 3822/3.0=2, 3828/1.8=2...(6) H LEU 118 - HB3 GLU 413 OK 16 85 - 19 - 3817/2.8=2, 3819/2.8=2, 3822/3.0=2, 536/3.8=2...(6) H GLU 85 - HB3 GLU 381 poor 8 33 - 23 - 1086/1.8=4, 1085/3.0=4, 2916/3.0=3, 2914/3.0=3...(9) H GLU 85 - HB3 GLU 81 poor 7 33 - 22 - 1086/1.8=4, 1085/3.0=3, 2916/3.0=3, 2914/3.0=3...(9) H ALA 43 - HB2 ARG 374 lone 5 73 - 7 - 693/8.4=2, 694/6.1=1 H ALA 43 - HB3 GLU 381 poor 5 46 - 10 - 696/3.0=2, 2914/3.0=1, 2922/1.8=1, 2916/3.0=1 H ALA 43 - HB3 GLU 81 lone 4 46 - 10 - 696/3.0=2, 2914/3.0=1 HE21 GLN 71 - HB2 ARG 74 lone 4 69 - 6 - 192/4.5=2 H ALA 43 - HB2 ARG 74 lone 3 73 - 5 - 694/5.9=1 HE21 GLN 71 - HB2 ARG 374 lone 3 69 - 5 - 192/4.8=2 H ALA 43 - HB3 GLU 413 lone 3 99 - 3 - H GLU 114 - HB2 ARG 374 lone 3 50 - 7 - H ALA 43 - HB3 GLU 113 lone 3 99 - 3 - H GLU 114 - HB2 ARG 74 lone 3 50 - 6 - H GLU 85 - HB3 GLU 413 lone 3 83 - 4 - H GLU 85 - HB3 GLU 113 lone 3 83 - 3 - H GLN 82 - HB2 ARG 74 lone 2 75 - 3 - HE21 GLN 71 - HB3 GLU 381 lone 2 43 - 4 - H GLU 114 - HB3 GLU 381 lone 2 30 - 6 - H GLN 82 - HB2 ARG 374 lone 2 75 - 2 - HE21 GLN 71 - HB3 GLU 81 lone 2 43 - 4 - H GLU 114 - HB3 GLU 81 lone 2 30 - 6 - HE21 GLN 71 - HB3 GLU 113 lone 2 97 - 2 - HE21 GLN 71 - HB3 GLU 413 lone 2 97 - 2 - H LEU 118 - HB3 GLU 381 lone 1 34 - 4 - H LEU 118 - HB3 GLU 81 lone 1 34 - 4 - H ALA 42 - HB2 ARG 74 lone 1 50 - 2 - H ALA 42 - HB2 ARG 374 lone 1 50 - 2 - H LEU 118 - HB2 ARG 374 lone 1 57 - 2 - H LEU 118 - HB2 ARG 74 lone 1 57 - 2 - H GLU 85 - HB2 ARG 374 lone 1 56 - 2 - H GLU 85 - HB2 ARG 74 lone 1 56 - 2 - H ALA 42 - HB3 GLU 381 lone 1 30 - 3 - H ALA 42 - HB3 GLU 81 lone 1 30 - 3 - H ALA 42 - HB3 GLU 413 lone 1 76 - 1 - H ALA 42 - HB3 GLU 113 lone 1 76 - 1 - Peak 3827 from c13no.peaks (8.94, 1.92, 29.02 ppm; 3.77 A): 2 out of 18 assignments used, quality = 0.98: H GLU 113 + HB3 GLU 113 OK 93 100 - 93 - 4.0=82, 1268/1.8=16, 1267/3.0=12, 1266/3.0=11...(23) H GLU 113 + HB3 GLU 413 OK 74 100 - 74 - 1268/1.8=13, 1267/2.8=13, 1266/2.8=11, 1269=8...(36) H GLY 110 - HB3 GLU 413 OK 35 92 - 38 - 539/4.5=4, 1255=4, 3820/2.8=4, 3829/1.8=4...(17) H GLY 110 - HB3 GLU 113 OK 34 92 - 37 - 1255=4, 539/4.6=4, 3829/1.8=3, 3820/3.0=3...(17) H GLU 113 - HB2 ARG 374 OK 11 74 - 15 - 549/3.0=2, 3.9/3798=1, 1275/7.0=1, 1269=1...(7) H GLU 113 - HB2 ARG 74 OK 11 74 - 15 - 549/3.0=2, 3.9/3798=1, 1275/7.0=1, 1269=1...(6) H VAL 88 - HB3 GLU 413 OK 11 68 - 16 - 3821/3.0=2, 3829/1.8=2, 3818/2.8=2, 1116/7.4=1 H VAL 88 - HB3 GLU 113 OK 10 68 - 15 - 3821/3.0=2, 3829/1.8=2, 3818/3.0=2, 1116/7.3=1...(6) H GLU 113 - HB3 GLU 381 poor 5 46 - 11 - 1267/3.0=2, 536/4.7=2, ~490=1 H GLU 113 - HB3 GLU 81 poor 5 46 - 10 - 1267/3.0=2, 536/4.6=1 H GLY 110 - HB2 ARG 374 lone 4 64 - 6 - 7.1/1248=1 H GLY 110 - HB2 ARG 74 lone 4 64 - 6 - 7.1/1248=1 H VAL 88 - HB2 ARG 374 lone 1 44 - 3 - 1124/7.0=1 H VAL 88 - HB2 ARG 74 lone 1 44 - 3 - 1124/7.0=1 H GLY 110 - HB3 GLU 381 lone 1 39 - 3 - H GLY 110 - HB3 GLU 81 lone 1 39 - 3 - H VAL 88 - HB3 GLU 381 lone 0 26 - 1 - H VAL 88 - HB3 GLU 81 lone 0 26 - 1 - Peak 3828 from c13no.peaks (7.84, 2.02, 29.02 ppm; 3.67 A): 5 out of 36 assignments used, quality = 0.95: H GLU 114 + HB2 GLU 113 OK 63 93 - 68 - 4.6=50, 536/4.0=7, 1280/1.8=7, 5.4/3851=6...(14) H GLN 82 + HB2 GLU 81 OK 47 65 - 72 - 4.6=50, 1062/1.8=13, 339/4.0=11, 2914/3.0=7...(14) H GLU 114 + HB2 GLU 413 OK 45 93 - 49 - 536/3.8=7, 3.6/490=5, 1280/1.8=5, 3817/2.8=5...(19) H GLN 82 + HB2 GLU 381 OK 33 65 - 50 - 339/3.9=11, 1062/1.8=9, 1053/3.0=8, 3.6/292=6...(15) H GLN 82 + HB2 GLU 413 OK 32 99 - 32 - 1059/1.8=8, 1056/2.8=5, 3819/2.8=3, 3822/3.0=2...(8) H GLN 82 - HB2 GLU 113 OK 30 99 - 31 - 1059/1.8=8, 1056/3.0=5, 3819/3.0=3, 3822/3.0=2...(9) H LEU 118 - HB2 GLU 113 OK 16 97 - 17 - 3817/3.0=2, 3822/3.0=2, 3819/3.0=2, 536/4.0=2...(7) H LEU 118 - HB2 GLU 413 OK 16 97 - 16 - 3817/2.8=2, 3822/3.0=2, 3819/2.8=2, 536/3.8=2...(6) H GLU 85 - HB2 GLU 381 poor 6 33 - 19 - 1086=3, 2914/3.0=2, 1085/3.0=2, 335/3.9=2...(10) H GLU 85 - HB2 GLU 81 poor 6 33 - 18 - 1086=3, 2914/3.0=2, 1085/3.0=2, 335/4.0=2...(9) H ALA 43 - HB2 GLU 381 lone 5 56 - 9 - 696/3.0=2, 2919/1.8=1 H ALA 43 - HB2 GLU 81 lone 5 56 - 8 - 696/3.0=2 H GLU 114 - HB2 GLU 381 lone 4 57 - 7 - 3.6/490=1, 5.4/3853=1 H GLU 114 - HB2 GLU 81 lone 4 57 - 7 - 3.6/490=1 H ALA 43 - HB2 GLU 413 lone 3 92 - 3 - H ALA 43 - HB2 GLU 113 lone 3 92 - 3 - HE21 GLN 71 - HB2 GLU 381 lone 2 49 - 4 - HE21 GLN 71 - HB2 GLU 81 lone 2 49 - 4 - H GLU 85 - HB2 GLU 413 lone 2 60 - 3 - H GLU 85 - HB2 GLU 113 lone 2 60 - 3 - H LEU 118 - HB2 GLU 381 lone 2 62 - 2 - H GLU 114 - QB GLU 99 lone 2 50 - 3 - H LEU 118 - HB2 GLU 81 lone 2 62 - 2 - H GLU 114 - QB GLU 399 lone 2 50 - 3 - HE21 GLN 71 - HB2 GLU 413 lone 1 83 - 1 - HE21 GLN 71 - HB2 GLU 113 lone 1 83 - 1 - HE21 GLN 71 - QB GLU 399 lone 1 42 - 2 - 192/4.8=1 H GLN 82 - QB GLU 399 lone 1 57 - 1 - HE21 GLN 71 - QB GLU 99 lone 1 42 - 2 - 192/5.2=1 H GLN 82 - QB GLU 99 lone 1 57 - 1 - H ALA 43 - QB GLU 99 lone 1 49 - 1 - H LEU 118 - QB GLU 99 lone 0 54 - 1 - H LEU 118 - QB GLU 399 lone 0 54 - 1 - H GLU 85 - QB GLU 399 lone 0 28 - 2 - H GLU 85 - QB GLU 99 lone 0 28 - 2 - H ALA 43 - QB GLU 399 lone 0 49 - 1 - Peak 3829 from c13no.peaks (8.94, 2.02, 29.02 ppm; 3.77 A): 2 out of 18 assignments used, quality = 0.95: H GLU 113 + HB2 GLU 113 OK 86 93 - 92 - 4.0=83, 1267/3.0=11, 3827/1.8=11, 1266/3.0=10...(22) H GLU 113 + HB2 GLU 413 OK 67 93 - 72 - 1267/2.8=12, 1266/2.8=11, 1268=9, 3827/1.8=9...(34) H GLY 110 - HB2 GLU 413 OK 26 73 - 35 - 3827/1.8=4, 3820/2.8=4, 539/4.5=3, 3821/3.0=3...(14) H GLY 110 - HB2 GLU 113 OK 25 73 - 34 - 3827/1.8=4, 3820/3.0=3, 539/4.6=3, 3821/3.0=3...(16) H VAL 88 - HB2 GLU 413 OK 14 89 - 15 - 3821/3.0=2, 3818/2.8=2, 1116/7.4=2, 3827/1.8=1...(6) H VAL 88 - HB2 GLU 113 OK 13 89 - 15 - 3821/3.0=2, 1116/7.3=2, 3818/3.0=2, 3827/1.8=1...(6) H GLU 113 - HB2 GLU 381 poor 7 57 - 11 - 2.9/490=2, 1267/3.0=2, 536/4.7=1, 5.2/3853=1 H GLU 113 - HB2 GLU 81 poor 6 57 - 11 - 2.9/490=2, 1267/3.0=1, 536/4.6=1, 5.2/3853=1 H GLU 113 - QB GLU 399 lone 3 50 - 6 - H GLU 113 - QB GLU 99 lone 3 50 - 6 - H VAL 88 - QB GLU 399 lone 1 46 - 3 - H VAL 88 - QB GLU 99 lone 1 46 - 3 - H GLY 110 - HB2 GLU 381 lone 1 42 - 3 - H GLY 110 - HB2 GLU 81 lone 1 42 - 3 - H GLY 110 - QB GLU 99 lone 1 36 - 2 - H GLY 110 - QB GLU 399 lone 1 36 - 2 - H VAL 88 - HB2 GLU 381 lone 1 53 - 1 - H VAL 88 - HB2 GLU 81 lone 1 53 - 1 - Peak 3830 from c13no.peaks (8.69, 1.92, 29.02 ppm; 3.90 A): 6 out of 12 assignments used, quality = 0.77: H GLU 81 + HB3 GLU 81 OK 38 39 - 97 - 4.0=92, 2921/1.8=13, 2913/3.0=9, 2912/3.0=9...(19) H GLU 81 + HB3 GLU 381 OK 26 39 - 67 - 345/3.0=11, 2921/1.8=11, 2912/3.0=9, 2913/3.0=8...(25) H GLU 81 + HB3 GLU 413 OK 21 92 - 23 - 3831/1.8=4, 4.6/1059=4, 3825/3.0=3, 3.0/293=2...(8) H GLU 81 + HB3 GLU 113 OK 21 92 - 22 - 3831/1.8=4, 4.6/1059=4, 3825/3.0=3, 3.0/293=2...(8) H ARG 66 + HB3 GLU 413 OK 11 89 - 12 - 3825/3.0=3, 3831/1.8=3 H ARG 66 + HB3 GLU 113 OK 11 89 - 12 - 3825/3.0=3, 3831/1.8=3 H ARG 66 - HB2 ARG 374 lone 4 61 - 6 - 948/7.0=1, 942/2.5=1 H ARG 66 - HB2 ARG 74 lone 4 61 - 6 - 948/7.0=1, 942/2.5=1 H GLU 81 - HB2 ARG 374 lone 2 64 - 3 - H GLU 81 - HB2 ARG 74 lone 2 64 - 3 - H ARG 66 - HB3 GLU 381 lone 1 37 - 4 - H ARG 66 - HB3 GLU 81 lone 1 37 - 4 - Peak 3831 from c13no.peaks (8.68, 2.02, 29.02 ppm; 3.89 A): 6 out of 12 assignments used, quality = 0.76: H GLU 81 + HB2 GLU 81 OK 42 43 - 96 - 4.0=91, 3830/1.8=10, 1052/3.0=7, ~2907=7...(18) H GLU 81 + HB2 GLU 381 OK 28 43 - 64 - 345/3.0=9, 3.0/292=7, 3830/1.8=7, 1052/3.0=7...(24) H GLU 81 + HB2 GLU 413 OK 16 76 - 21 - 3830/1.8=5, 3825/3.0=3, 3.0/292=2, 4.6/3828=2...(8) H GLU 81 + HB2 GLU 113 OK 15 76 - 20 - 3830/1.8=5, 3825/3.0=3, 3.0/292=2, 4.6/3828=2...(8) H ARG 66 + HB2 GLU 413 OK 11 98 - 11 - 3825/3.0=3, 3830/1.8=3 H ARG 66 + HB2 GLU 113 OK 10 98 - 10 - 3825/3.0=3, 3830/1.8=3 H ARG 66 - HB2 GLU 381 lone 2 63 - 3 - H ARG 66 - HB2 GLU 81 lone 2 63 - 3 - H ARG 66 - QB GLU 99 lone 1 55 - 3 - H ARG 66 - QB GLU 399 lone 1 55 - 2 - H GLU 81 - QB GLU 99 lone 0 38 - 1 - H GLU 81 - QB GLU 399 lone 0 38 - 1 - Peak 3832 from c13no.peaks (0.49, 2.46, 37.66 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 62 + HG2 GLU 413 OK 77 99 - 78 - 3835/1.8=16, 3837/4.0=11, 2.1/3833=10, 1274/4.6=10...(26) QD1 LEU 62 + HG2 GLU 113 OK 75 99 - 76 - 3835/1.8=15, 3837/3.6=12, 2.1/3833=10, 2.1/3840=9...(25) ?HB3 LEU 73 - HG2 GLU 413 OK 25 69 - 37 - 3835/1.8=7, 1274/4.6=5, 3837/4.0=5, 3792/6.9=3...(12) ?HB3 LEU 73 - HG2 GLU 113 OK 22 69 - 32 - 3835/1.8=6, 3837/3.6=5, 1274/5.2=5, 3745/6.6=3...(11) Peak 3833 from c13no.peaks (0.29, 2.46, 37.66 ppm; 5.18 A): 3 out of 8 assignments used, quality = 0.97: QD2 LEU 62 + HG2 GLU 413 OK 76 100 - 77 - 2.1/3832=16, ~3835=13, 3834/1.8=12, 2.1/3840=10...(27) QD2 LEU 62 + HG2 GLU 113 OK 74 100 - 74 - 2.1/3832=15, ~3835=12, 3834/1.8=11, 2.1/3840=10...(25) QD1 LEU 73 + HG2 GLU 413 OK 48 98 - 49 - 3.1/3838=7, 3834/1.8=7, ~3839=6, 1275/4.6=5...(14) QD1 LEU 73 - HG2 GLU 113 OK 44 98 - 45 - 3.1/3838=7, 3834/1.8=6, ~3839=6, 3836/3.6=5...(14) HB3 ARG 44 - HG2 GLU 413 OK 12 100 - 12 - 3834/1.8=2, 1275/4.6=1, 3836/4.0=1 HB3 ARG 44 - HG2 GLU 113 OK 11 100 - 11 - 3834/1.8=2, 3836/3.6=1, 1275/5.2=1 ?HB3 LEU 73 - HG2 GLU 413 lone 1 41 - 2 - ?HB3 LEU 73 - HG2 GLU 113 lone 1 41 - 1 - Peak 3834 from c13no.peaks (0.30, 2.22, 37.66 ppm; 4.95 A): 4 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + HG3 GLU 413 OK 64 95 - 68 - 2.1/3835=16, ~3832=11, 3833/1.8=10, 1275/4.6=7...(23) QD2 LEU 62 + HG3 GLU 113 OK 62 95 - 66 - 2.1/3835=15, ~3832=11, 3833/1.8=10, ~3840=7...(21) QD1 LEU 73 + HG3 GLU 413 OK 38 87 - 44 - 3.1/3839=8, 3833/1.8=6, 3.1/3835=5, ~3838=5...(14) QD1 LEU 73 + HG3 GLU 113 OK 35 87 - 40 - 3.1/3839=7, 3833/1.8=6, 3.1/3835=5, ~3838=4...(14) HB3 ARG 44 - HG3 GLU 413 OK 11 100 - 11 - 3833/1.8=2, 1275/4.6=1, 3.9/1820=1 HB3 ARG 44 - HG3 GLU 113 OK 10 100 - 10 - 3833/1.8=1, 3.9/1820=1 ?HB3 LEU 73 - HG3 GLU 413 lone 1 42 - 2 - ?HB3 LEU 73 - HG3 GLU 113 lone 1 42 - 2 - Peak 3835 from c13no.peaks (0.50, 2.22, 37.66 ppm; 4.54 A): 4 out of 4 assignments used, quality = 0.89: QD1 LEU 62 + HG3 GLU 413 OK 59 89 - 67 - 3832/1.8=13, 2.1/3834=9, 3837/4.0=9, 1274/4.6=8...(25) QD1 LEU 62 + HG3 GLU 113 OK 57 89 - 64 - 3832/1.8=12, 3837/3.6=10, 2.1/3834=9, 1274/5.2=7...(22) ?HB3 LEU 73 + HG3 GLU 413 OK 23 71 - 33 - 3832/1.8=6, 3837/4.0=5, 1274/4.6=5, 3792/6.9=3...(10) ?HB3 LEU 73 + HG3 GLU 113 OK 20 71 - 29 - 3832/1.8=5, 3837/3.6=5, 1274/5.2=4, 3745/6.6=3...(11) Peak 3836 from c13no.peaks (0.29, 3.80, 61.11 ppm; 4.24 A): 4 out of 16 assignments used, quality = 0.96: QD2 LEU 62 + HA GLU 413 OK 67 100 - 67 - 2.1/3837=13, 2316/3.0=7, ~1274=7, 3752/5.0=6...(21) QD2 LEU 62 + HA GLU 113 OK 66 100 - 66 - 2.1/3837=13, 2316/2.9=7, ~1274=6, 3834/3.6=6...(21) QD1 LEU 73 + HA GLU 413 OK 42 98 - 43 - 3.1/3842=5, 1275/3.0=5, 3.1/3837=4, 3752/5.0=4...(14) QD1 LEU 73 + HA GLU 113 OK 40 98 - 41 - 3.1/3842=5, 1275/2.9=5, 3833/3.6=3, 3.1/3837=3...(14) QD2 LEU 62 - HA ARG 366 OK 22 57 - 39 - 2315/5.8=5, 948/3.0=5, 2361/6.3=3, 2374/6.3=3...(14) QD2 LEU 62 - HA ARG 66 OK 21 57 - 37 - 2315/5.8=5, 948/3.0=5, 2361/6.3=3, 2374/6.3=3...(14) QD1 LEU 73 - HA ARG 366 OK 16 54 - 30 - 948/3.0=4, 2361/6.3=2, 2374/6.3=2, 2366/6.0=2...(13) QD1 LEU 73 - HA ARG 66 OK 16 54 - 29 - 948/3.0=4, 2361/6.3=2, 2374/6.3=2, 2366/6.4=2...(13) HB3 ARG 44 - HA ARG 366 OK 11 57 - 19 - 2374/6.3=2, 948/3.0=2, 2366/6.0=2, 2361/6.3=2...(9) HB3 ARG 44 - HA GLU 413 OK 10 100 - 10 - 1275/3.0=1 HB3 ARG 44 - HA ARG 66 poor 10 57 - 17 - 2374/6.3=2, 948/3.0=2, 2361/6.3=2, 2366/6.4=2...(9) HB3 ARG 44 - HA GLU 113 lone 10 100 - 10 - 1275/2.9=1 ?HB3 LEU 73 - HA GLU 413 lone 0 41 - 1 - ?HB3 LEU 73 - HA GLU 113 lone 0 41 - 1 - ?HB3 LEU 73 - HA ARG 366 lone 0 18 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 18 - 1 - Peak 3837 from c13no.peaks (0.49, 3.80, 61.11 ppm; 3.95 A): 6 out of 8 assignments used, quality = 0.94: QD1 LEU 62 + HA GLU 413 OK 64 99 - 65 - 1274/3.0=9, 3835/4.0=7, 3832/4.0=7, 3791/5.0=7...(22) QD1 LEU 62 + HA GLU 113 OK 63 99 - 64 - 1274/2.9=9, 3835/3.6=7, 3832/3.6=7, 2.1/3836=6...(21) ?HB3 LEU 73 + HA GLU 413 OK 22 69 - 32 - 1274/3.0=5, 3835/4.0=4, 3832/4.0=4, 3792/5.0=3...(10) ?HB3 LEU 73 + HA GLU 113 OK 20 69 - 29 - 1274/2.9=5, 3835/3.6=4, 3832/3.6=3, 3792/5.2=3...(9) QD1 LEU 62 + HA ARG 366 OK 12 55 - 22 - ~948=3, 2306/5.8=3, 2306/3.0=2, 2.1/3836=2...(8) QD1 LEU 62 + HA ARG 66 OK 12 55 - 22 - ~948=3, 2306/5.8=2, 2306/3.0=2, 2.1/3836=2...(8) ?HB3 LEU 73 - HA ARG 366 lone 1 33 - 2 - ?HB3 LEU 73 - HA ARG 66 lone 1 33 - 2 - Peak 3838 from c13no.peaks (1.26, 2.46, 37.66 ppm; 4.88 A): 4 out of 10 assignments used, quality = 0.87: QB ALA 116 + HG2 GLU 413 OK 43 93 - 46 - 3839/1.8=10, 3842/4.0=7, 1663/4.6=7, 4.6/3840=5...(16) QB ALA 116 + HG2 GLU 113 OK 42 93 - 46 - 3839/1.8=10, 3842/3.6=8, 1663/5.2=6, 4.6/3840=5...(16) HB2 LEU 73 + HG2 GLU 413 OK 39 100 - 39 - 3839/1.8=9, 3.1/3833=5, 3842/4.0=5, 1.8/3832=5...(10) HB2 LEU 73 + HG2 GLU 113 OK 36 100 - 36 - 3839/1.8=8, 3842/3.6=6, 3.1/3833=5, 1.8/3832=4...(10) ?HB3 LEU 73 - HG2 GLU 413 lone 7 91 - 7 - 3839/1.8=2, 3842/4.0=1, 1271/4.6=1 QG2 THR 56 - HG2 GLU 413 lone 6 78 - 8 - ?HB3 LEU 73 - HG2 GLU 113 lone 6 91 - 6 - 3839/1.8=2, 3842/3.6=1 HG3 GLN 91 - HG2 GLU 413 lone 6 87 - 7 - QG2 THR 56 - HG2 GLU 113 lone 6 78 - 7 - HG3 GLN 91 - HG2 GLU 113 lone 6 87 - 6 - Peak 3839 from c13no.peaks (1.25, 2.22, 37.66 ppm; 4.51 A): 4 out of 8 assignments used, quality = 0.81: QB ALA 116 + HG3 GLU 413 OK 37 100 - 37 - 3838/1.8=7, 1663/4.6=7, 3842/4.0=6, 1621=3...(13) QB ALA 116 + HG3 GLU 113 OK 36 100 - 37 - 3838/1.8=7, 3842/3.6=7, 1663/5.2=6, 1621=3...(12) HB2 LEU 73 + HG3 GLU 413 OK 33 100 - 33 - 3838/1.8=7, 1.8/3835=6, 3.1/3834=5, 3842/4.0=4...(8) HB2 LEU 73 + HG3 GLU 113 OK 31 100 - 31 - 3838/1.8=6, 1.8/3835=5, 3842/3.6=5, 3.1/3834=4...(8) ?HB3 LEU 73 - HG3 GLU 413 lone 6 92 - 6 - 3838/1.8=2, 3842/4.0=1 ?HB3 LEU 73 - HG3 GLU 113 lone 5 92 - 5 - 3838/1.8=1, 3842/3.6=1 HG3 GLN 91 - HG3 GLU 413 lone 3 65 - 4 - HG3 GLN 91 - HG3 GLU 113 lone 2 65 - 4 - Peak 3840 from c13no.peaks (1.40, 2.46, 37.66 ppm; 5.06 A): 4 out of 8 assignments used, quality = 0.97: HG LEU 62 + HG2 GLU 413 OK 61 99 - 61 - 2.1/3832=15, ~3835=12, 2.1/3833=11, ~3834=9...(15) HG LEU 62 + HG2 GLU 113 OK 60 99 - 60 - 2.1/3832=15, ~3835=12, 2.1/3833=10, ~3834=8...(15) QB ALA 115 + HG2 GLU 113 OK 55 99 - 56 - 8.6=20, 1689/5.4=7, 1270/5.2=6, 4.6/3838=6...(14) QB ALA 115 + HG2 GLU 413 OK 55 99 - 55 - 1270/4.6=7, 1689/5.1=7, 4.6/3838=6, 5.8/3817=5...(22) HB3 LEU 45 - HG2 GLU 413 lone 5 98 - 5 - HB3 LEU 45 - HG2 GLU 113 lone 5 98 - 5 - ?HB3 LEU 73 - HG2 GLU 413 lone 1 77 - 1 - ?HB3 LEU 73 - HG2 GLU 113 lone 1 77 - 1 - Peak 3841 from c13no.peaks (1.55, 2.46, 37.66 ppm; 4.83 A): 4 out of 16 assignments used, quality = 0.66: QB ALA 63 + HG2 GLU 413 OK 32 100 - 32 - 5.8/3832=7, 2.9/896=5, 5.8/3833=5, 6.3/3840=4...(9) QB ALA 63 + HG2 GLU 113 OK 31 100 - 31 - 5.8/3832=7, 2.9/896=5, 5.8/3833=5, 6.3/3840=4...(9) QB ALA 117 + HG2 GLU 413 OK 16 71 - 22 - 4.7/3838=5, 6.0/3840=4, 3.6/3817=3, ~1291=2...(7) QB ALA 117 + HG2 GLU 113 OK 16 71 - 22 - 4.7/3838=5, 6.0/3840=4, 3.6/3817=3, ~1291=2...(8) HB3 LEU 122 - HG2 GLU 413 lone 3 78 - 4 - HB2 LEU 96 - HG2 GLU 113 lone 3 100 - 3 - HB2 LEU 96 - HG2 GLU 413 lone 3 100 - 3 - QG ARG 108 - HG2 GLU 413 lone 3 85 - 4 - 7.2/3818=2 QG ARG 108 - HG2 GLU 113 lone 3 85 - 3 - 7.2/3818=2 HB3 LEU 122 - HG2 GLU 113 lone 3 78 - 4 - HB3 ARG 78 - HG2 GLU 413 lone 2 85 - 3 - 4.6/1031=1 HB3 ARG 78 - HG2 GLU 113 lone 2 85 - 3 - 4.6/1031=1 HG3 ARG 70 - HG2 GLU 413 lone 1 85 - 1 - HG3 ARG 70 - HG2 GLU 113 lone 1 85 - 1 - ?HB3 LEU 73 - HG2 GLU 413 lone 0 56 - 1 - ?HB3 LEU 73 - HG2 GLU 113 lone 0 56 - 1 - Peak 3842 from c13no.peaks (1.26, 3.80, 61.11 ppm; 3.42 A): 4 out of 20 assignments used, quality = 0.70: QB ALA 116 + HA GLU 413 OK 30 93 - 33 - 1623=5, 1663/3.0=5, 3839/4.0=3, 2.9/3824=3...(12) QB ALA 116 + HA GLU 113 OK 30 93 - 32 - 1623=5, 1663/2.9=5, 3839/3.6=4, 2.9/3824=3...(11) HB2 LEU 73 + HA GLU 413 OK 22 100 - 22 - 1.8/3837=3, 3839/4.0=3, 1271/3.0=3, 3838/4.0=3...(8) HB2 LEU 73 + HA GLU 113 OK 21 100 - 21 - 3839/3.6=3, 1.8/3837=3, 1271/2.9=3, 3838/3.6=3...(8) HB2 LEU 73 - HA ARG 366 poor 8 57 - 13 - 1.8/3844=2, ~2425=1, ~948=1, ~944=1 HB2 LEU 73 - HA ARG 66 poor 7 57 - 13 - 1.8/3844=2, ~2425=1, ~948=1, ~944=1 ?HB3 LEU 73 - HA GLU 413 lone 4 91 - 4 - HG3 GLN 91 - HA ARG 366 lone 4 44 - 8 - 3216/6.3=2, 3215/6.3=1, 3210/2.5=1, 1.8/3222=1 ?HB3 LEU 73 - HA GLU 113 lone 4 91 - 4 - HG3 GLN 91 - HA ARG 66 lone 4 44 - 8 - 3216/6.3=2, 3215/6.3=1, 1.8/3222=1, 3210/2.5=1 HG3 GLN 91 - HA GLU 413 lone 3 87 - 4 - HG3 GLN 91 - HA GLU 113 lone 3 87 - 4 - QG2 THR 56 - HA GLU 413 lone 3 78 - 4 - QG2 THR 56 - HA GLU 113 lone 3 78 - 4 - QB ALA 116 - HA ARG 366 lone 3 49 - 6 - QB ALA 116 - HA ARG 66 lone 3 49 - 6 - QG2 THR 56 - HA ARG 366 lone 1 38 - 2 - QG2 THR 56 - HA ARG 66 lone 1 38 - 2 - ?HB3 LEU 73 - HA ARG 366 lone 0 48 - 1 - ?HB3 LEU 73 - HA ARG 66 lone 0 48 - 1 - Peak 3844 from c13no.peaks (1.12, 3.80, 61.11 ppm; 3.40 A): 4 out of 12 assignments used, quality = 0.60: QG2 VAL 88 + HA ARG 366 OK 25 53 - 46 - 3162/3.0=10, 2425/2.5=9, 2411/3.3=6, ~2767=5...(13) QG2 VAL 88 + HA ARG 66 OK 24 53 - 46 - 3162/3.0=10, 2425/2.5=9, 2411/3.3=6, ~2767=5...(13) QG2 VAL 88 + HA GLU 413 OK 17 97 - 18 - 3149/5.9=5, 3778/5.9=4, 3881/5.4=2, 2.1/3845=1...(6) QG2 VAL 88 + HA GLU 113 OK 15 97 - 16 - 3149/6.3=4, 3778/6.3=3, 2.1/3845=1, 3881/5.4=1...(6) ?HB3 LEU 73 - HA ARG 366 poor 6 55 - 10 - 2425/2.5=3, 944/3.0=3, 2411/3.3=3 ?HB3 LEU 73 - HA ARG 66 poor 6 55 - 10 - 2425/2.5=3, 944/3.0=3, 2411/3.3=3 QG1 VAL 119 - HA GLU 413 lone 4 63 - 6 - 3881/5.4=1 QG1 VAL 119 - HA GLU 113 lone 4 63 - 6 - 3881/5.4=1 QG1 VAL 119 - HA ARG 366 lone 3 29 - 10 - 2425/2.5=2, 944/3.0=1, 2411/3.3=1, ~3956=1 ?HB3 LEU 73 - HA GLU 413 lone 3 99 - 3 - QG1 VAL 119 - HA ARG 66 lone 3 29 - 10 - 2425/2.5=2, 944/3.0=1, 2411/3.3=1, ~3956=1 ?HB3 LEU 73 - HA GLU 113 lone 2 99 - 2 - Peak 3845 from c13no.peaks (0.91, 3.80, 61.11 ppm; 4.08 A): 7 out of 44 assignments used, quality = 0.92: QG1 VAL 88 + HA ARG 366 OK 37 58 - 64 - 2767/3.0=14, 3147/2.5=10, 2.1/3844=9, ~3162=9...(16) QG1 VAL 88 + HA ARG 66 OK 36 58 - 63 - 2767/3.0=14, 3147/2.5=10, 2.1/3844=9, ~3162=9...(15) QD2 LEU 118 + HA GLU 113 OK 30 99 - 30 - 3938=4, 2.1/3941=3, 3916/3.6=3, 4.8/3822=2...(12) QD2 LEU 118 + HA GLU 413 OK 30 99 - 30 - 3938=3, 2.1/3941=3, 3916/3.6=3, 4.8/3822=2...(12) QG1 VAL 88 + HA GLU 413 OK 29 100 - 29 - 2.1/3844=7, 3796/5.0=2, 3794/5.0=2, 3777/5.9=2...(10) QG1 VAL 88 + HA GLU 113 OK 27 100 - 27 - 2.1/3844=6, 3796/5.2=2, 3794/5.2=2, 3.9/3821=2...(10) QG2 ILE 100 + HA GLU 413 OK 21 99 - 21 - 1616=2, 3796/5.0=1, 3794/5.0=1, 3777/5.9=1...(9) QG2 ILE 100 - HA GLU 113 OK 20 99 - 20 - 1616=2, 3796/5.2=1, 3794/5.2=1, 1278/3.6=1...(8) QD1 LEU 118 - HA GLU 113 OK 16 71 - 23 - 3941=3, 2.1/3938=3, 4.8/3822=2, 3921/3.6=2...(6) QD1 LEU 118 - HA GLU 413 OK 16 71 - 23 - 3941=3, 2.1/3938=3, 4.8/3822=2, 3921/3.6=2 ?HB3 LEU 73 - HA GLU 413 OK 14 100 - 14 - 1278/3.6=2, 1272/3.0=2, 3880/5.3=1, 3743/5.3=1 ?HB3 LEU 73 - HA GLU 113 OK 13 100 - 13 - 1278/3.6=2, 1272/2.9=1, 3880/5.3=1 QG2 ILE 100 - HA ARG 366 OK 13 56 - 23 - 1616=2, 2426/2.5=2, 2412/3.3=2, 945/3.0=2...(9) QG2 ILE 100 - HA ARG 66 OK 13 56 - 23 - 1616=2, 2426/2.5=2, 2412/3.3=2, 945/3.0=2...(9) QD2 LEU 86 - HA GLU 413 OK 11 89 - 13 - 1278/3.6=1, 3796/5.0=1, 8.0/3844=1 QD2 LEU 86 - HA GLU 113 OK 11 89 - 12 - 1278/3.6=1 HB3 LEU 96 - HA GLU 413 poor 10 95 - 10 - HB3 LEU 96 - HA GLU 113 poor 10 95 - 10 - QD1 ILE 100 - HA GLU 413 poor 9 65 - 14 - 3.0/1616=1, 1272/3.0=1 QD1 ILE 100 - HA GLU 113 poor 9 65 - 13 - 3.0/1616=1, 1272/2.9=1 HB3 LEU 96 - HA ARG 366 poor 8 50 - 16 - 909/2.5=2, 1.8/3340=1, 945/3.0=1, 2412/3.3=1...(6) QG1 VAL 77 - HA GLU 413 lone 8 100 - 8 - HB3 LEU 96 - HA ARG 66 poor 8 50 - 16 - 909/2.5=2, 1.8/3340=1, 945/3.0=1, 2412/3.3=1 QG1 VAL 77 - HA GLU 113 lone 8 100 - 8 - QD2 LEU 118 - HA ARG 366 poor 7 55 - 13 - 2.1/3941=2, 3938=2, 945/3.0=1, 2426/2.5=1 QD2 LEU 118 - HA ARG 66 poor 7 55 - 12 - 2.1/3941=2, 3938=2, 945/3.0=1 QD1 ILE 100 - HA ARG 366 poor 6 31 - 19 - 2.1/3480=2, 2.1/3481=1, 3.0/1616=1, 2426/2.5=1...(8) QD2 LEU 86 - HA ARG 366 poor 6 46 - 13 - 2426/2.5=2, 8.0/3844=1, 945/3.0=1, 2412/3.3=1 QD1 ILE 100 - HA ARG 66 poor 6 31 - 18 - 2.1/3480=2, 2.1/3481=1, 3.0/1616=1, 2426/2.5=1...(8) QD1 LEU 93 - HA GLU 413 lone 6 63 - 9 - QD2 LEU 86 - HA ARG 66 poor 5 46 - 12 - 2426/2.5=2, 8.0/3844=1, 945/3.0=1, 2412/3.3=1 QG2 VAL 77 - HA GLU 413 lone 5 81 - 7 - QD1 LEU 93 - HA GLU 113 lone 5 63 - 8 - QG2 VAL 77 - HA GLU 113 lone 5 81 - 6 - QG1 VAL 77 - HA ARG 366 lone 5 57 - 8 - 2767/3.0=2, 3147/2.5=1 QG1 VAL 77 - HA ARG 66 lone 4 57 - 7 - 2767/3.0=2, 3147/2.5=1 QD1 LEU 118 - HA ARG 366 poor 4 34 - 13 - 3941=2, 945/3.0=1, 2.1/3938=1 QD1 LEU 118 - HA ARG 66 poor 4 34 - 12 - 3941=1, 2.1/3938=1, 945/3.0=1 QG2 VAL 77 - HA ARG 366 lone 3 40 - 8 - ~2767=1 QG2 VAL 77 - HA ARG 66 lone 3 40 - 7 - QD1 LEU 93 - HA ARG 366 lone 2 29 - 8 - 2365/6.0=1, 2364/6.0=1, 945/3.0=1 QD1 LEU 93 - HA ARG 66 lone 2 29 - 8 - 2365/6.4=1, 2364/6.4=1, 945/3.0=1 ?HB3 LEU 73 - HA ARG 366 lone 2 57 - 3 - ?HB3 LEU 73 - HA ARG 66 lone 2 57 - 3 - Peak 3846 from c13no.peaks (2.47, 2.22, 37.66 ppm; 2.40 A): 1 out of 14 assignments used, quality = 0.98: HG2 GLU 113 + HG3 GLU 113 OK 98 98 - 100 - 1.8=100 HG2 GLU 113 - HG3 GLU 413 OK 44 98 - 45 - 3847=13, 3.0/3851=4, 3848/2.8=4, 3853/2.8=4...(18) QG GLN 82 - HG3 GLU 413 lone 3 60 - 5 - QG GLN 82 - HG3 GLU 113 lone 3 60 - 5 - HG3 GLN 59 - HG3 GLU 113 lone 2 71 - 3 - HG3 GLN 59 - HG3 GLU 413 lone 2 71 - 3 - HG3 GLN 64 - HG3 GLU 413 lone 2 99 - 2 - HG3 GLN 64 - HG3 GLU 113 lone 2 99 - 2 - HG2 GLN 59 - HG3 GLU 413 lone 2 63 - 3 - HG2 GLN 59 - HG3 GLU 113 lone 2 63 - 3 - QB GLU 90 - HG3 GLU 413 lone 2 100 - 2 - QB GLU 90 - HG3 GLU 113 lone 1 100 - 1 - HG3 GLN 71 - HG3 GLU 113 lone 0 71 - 0 - HG3 GLN 71 - HG3 GLU 413 lone 0 71 - 0 - Peak 3847 from c13no.peaks (2.23, 2.46, 37.66 ppm; 2.41 A): 1 out of 10 assignments used, quality = 0.99: HG3 GLU 113 + HG2 GLU 113 OK 99 99 - 100 - 1.8=100 HG3 GLU 113 - HG2 GLU 413 OK 44 99 - 45 - 3846=13, 3851/2.8=4, ~3846=4, 3.0/496=4...(18) HG3 GLU 81 - HG2 GLU 413 lone 7 97 - 7 - HG3 GLU 81 - HG2 GLU 113 lone 6 97 - 6 - HB2 MET 83 - HG2 GLU 413 lone 2 97 - 2 - HB2 MET 83 - HG2 GLU 113 lone 2 97 - 2 - HG3 GLU 67 - HG2 GLU 413 lone 1 76 - 1 - HG3 GLU 67 - HG2 GLU 113 lone 1 76 - 1 - HG3 GLU 85 - HG2 GLU 413 lone 0 63 - 0 - HG3 GLU 85 - HG2 GLU 113 lone 0 63 - 0 - Peak 3848 from c13no.peaks (2.47, 1.92, 29.02 ppm; 3.20 A): 2 out of 42 assignments used, quality = 0.99: HG2 GLU 113 + HB3 GLU 113 OK 98 98 - 100 - 3.0=100 HG2 GLU 113 + HB3 GLU 413 OK 66 98 - 68 - 3852=10, 3853/1.8=9, 3846/2.8=9, 1.8/3849=8...(27) HG2 GLU 113 - HB3 GLU 381 poor 8 44 - 17 - 3853/1.8=2, 1056/4.7=2, 3852=2, 1.8/3850=2...(7) HG2 GLU 113 - HB3 GLU 81 poor 7 44 - 17 - 3853/1.8=2, 1056/4.6=2, 3852=2, 1.8/3850=2...(6) QG GLN 82 - HB3 GLU 413 lone 6 60 - 10 - 4.3/1059=3 QG GLN 82 - HB3 GLU 113 lone 6 60 - 9 - 4.3/1059=3 HG2 GLU 113 - HB2 ARG 374 lone 5 71 - 7 - HG2 GLU 113 - HB2 ARG 74 lone 5 71 - 7 - QG GLN 82 - HB3 GLU 81 poor 4 22 - 19 - 7.1=9, 1056/4.6=4, ~292=2, 496/1.8=1...(6) HG3 GLN 64 - HB3 GLU 413 lone 4 99 - 4 - HG3 GLN 64 - HB3 GLU 113 lone 3 99 - 3 - QB GLU 90 - HB3 GLU 413 lone 3 100 - 3 - QB GLU 90 - HB3 GLU 113 lone 3 100 - 3 - HG3 GLN 59 - HB3 GLU 113 lone 3 71 - 4 - HG3 GLN 59 - HB3 GLU 413 lone 3 71 - 4 - HG2 GLN 59 - HB3 GLU 113 lone 3 63 - 4 - HG2 GLN 59 - HB3 GLU 413 lone 3 63 - 4 - QG GLN 82 - HB3 GLU 381 lone 2 22 - 9 - 1056/4.7=2, 6.5/293=1, ~292=1 HG3 GLN 71 - HB2 ARG 374 lone 2 46 - 4 - 2616/2.5=1 HG3 GLN 71 - HB2 ARG 74 lone 2 46 - 4 - HG3 GLN 64 - HB2 ARG 374 lone 2 72 - 2 - HG3 GLN 64 - HB2 ARG 74 lone 2 72 - 2 - HG3 GLN 71 - HB3 GLU 113 lone 1 71 - 1 - HG3 GLN 71 - HB3 GLU 413 lone 1 71 - 1 - QG GLN 82 - HB2 ARG 74 lone 1 38 - 2 - QG GLN 82 - HB2 ARG 374 lone 1 38 - 2 - HG3 GLN 59 - HB2 ARG 74 lone 0 46 - 1 - HG3 GLN 71 - HB3 GLU 81 lone 1 27 - 2 - HG3 GLN 71 - HB3 GLU 381 lone 1 27 - 2 - HG3 GLN 59 - HB2 ARG 374 lone 0 46 - 1 - QB GLU 90 - HB2 ARG 374 lone 0 75 - 1 - QB GLU 90 - HB2 ARG 74 lone 0 75 - 1 - HG3 GLN 64 - HB3 GLU 381 lone 0 45 - 1 - HG3 GLN 64 - HB3 GLU 81 lone 0 45 - 1 - QB GLU 90 - HB3 GLU 381 lone 0 47 - 0 - QB GLU 90 - HB3 GLU 81 lone 0 47 - 0 - HG3 GLN 59 - HB3 GLU 81 lone 0 27 - 1 - HG2 GLN 59 - HB2 ARG 374 lone 0 40 - 0 - HG2 GLN 59 - HB2 ARG 74 lone 0 40 - 0 - HG3 GLN 59 - HB3 GLU 381 lone 0 27 - 1 - HG2 GLN 59 - HB3 GLU 381 lone 0 23 - 0 - HG2 GLN 59 - HB3 GLU 81 lone 0 23 - 0 - Peak 3849 from c13no.peaks (2.23, 1.92, 29.02 ppm; 3.00 A): 2 out of 30 assignments used, quality = 1.00: HG3 GLU 113 + HB3 GLU 113 OK 99 99 - 100 - 3.0=100 HG3 GLU 113 + HB3 GLU 413 OK 64 99 - 64 - 3850=10, 3851/1.8=9, 1.8/3848=8, 3847/2.8=8...(24) HG3 GLU 81 - HB3 GLU 81 OK 42 43 - 99 - 3.0=99, 2907/3.0=10, 495/1.8=7, 2913/4.0=6...(9) HG3 GLU 81 - HB3 GLU 381 OK 16 43 - 38 - 2907/3.0=7, 2913/3.9=5, 4.0/293=4, ~2906=4...(18) HG3 GLU 81 - HB3 GLU 413 OK 14 97 - 14 - 4.9/1059=2, 495/1.8=1, 5.1/3830=1, 3847/2.8=1 HG3 GLU 81 - HB3 GLU 113 OK 13 97 - 13 - 4.9/1059=2, 5.1/3830=1, 495/1.8=1, 3847/3.0=1 HG3 GLU 113 - HB3 GLU 381 poor 7 45 - 16 - 3851/1.8=2, 3850=2, 1375/3.0=2, 3819/4.7=1...(6) HG3 GLU 113 - HB3 GLU 81 poor 7 45 - 15 - 3851/1.8=2, 3850=2, 1375/3.0=1, 3819/4.6=1...(6) HB2 MET 83 - HB3 GLU 413 lone 4 97 - 5 - HG3 GLU 113 - HB2 ARG 374 lone 4 73 - 6 - HB2 MET 83 - HB3 GLU 381 poor 4 43 - 10 - 1375/3.0=2, 1058/4.7=2, 8.5/293=1, 2988/7.8=1 HG3 GLU 113 - HB2 ARG 74 lone 4 73 - 6 - HB2 MET 83 - HB3 GLU 113 lone 4 97 - 4 - HB2 MET 83 - HB2 ARG 374 lone 4 69 - 5 - 2970/7.0=2, 2969/7.0=1 HB2 MET 83 - HB2 ARG 74 lone 4 69 - 5 - 2970/7.0=2, 2969/7.0=1 HB2 MET 83 - HB3 GLU 81 lone 3 43 - 7 - 1375/3.0=2, 1058/4.6=2 HG3 GLU 67 - HB2 ARG 374 lone 2 50 - 4 - HG3 GLU 67 - HB2 ARG 74 lone 2 50 - 4 - HG3 GLU 81 - HB2 ARG 374 lone 1 69 - 2 - HG3 GLU 81 - HB2 ARG 74 lone 1 69 - 1 - HG3 GLU 67 - HB3 GLU 413 lone 1 76 - 1 - HG3 GLU 67 - HB3 GLU 113 lone 1 76 - 1 - HG3 GLU 85 - HB3 GLU 413 lone 1 63 - 1 - HG3 GLU 85 - HB3 GLU 113 lone 1 63 - 1 - HG3 GLU 85 - HB3 GLU 381 lone 0 23 - 2 - HG3 GLU 85 - HB3 GLU 81 lone 0 23 - 2 - HG3 GLU 85 - HB2 ARG 374 lone 0 40 - 0 - HG3 GLU 85 - HB2 ARG 74 lone 0 40 - 0 - HG3 GLU 67 - HB3 GLU 381 lone 0 30 - 1 - HG3 GLU 67 - HB3 GLU 81 lone 0 30 - 1 - Peak 3850 from c13no.peaks (1.92, 2.22, 37.66 ppm; 2.99 A): 2 out of 26 assignments used, quality = 1.00: HB3 GLU 113 + HG3 GLU 113 OK 99 100 - 99 - 3.0=99 HB3 GLU 113 + HG3 GLU 413 OK 64 100 - 64 - 3849=10, 1.8/3851=9, 3848/1.8=8, 3.0/3847=8...(24) HB3 PRO 112 - HG3 GLU 413 OK 31 97 - 33 - 3.9/1267=6, 3852/1.8=3, 5.2/491=3, 3.0/1431=2...(14) HB3 PRO 112 - HG3 GLU 113 OK 31 97 - 32 - 7.3=7, 3.9/1267=6, 5.2/491=4, 3852/1.8=3...(9) HB3 GLU 81 - HG3 GLU 413 OK 13 83 - 16 - 1.8/3851=2, 3.0/1375=2, 4.6/3819=1, 3852/1.8=1...(6) HB3 GLU 81 - HG3 GLU 113 OK 12 83 - 15 - 1.8/3851=2, 3.0/1375=2, 4.6/3819=1, 3852/1.8=1...(6) QB ALA 61 - HG3 GLU 413 poor 9 68 - 13 - 1608=3, 6.0/3835=2, 6.0/3834=2, 3852/1.8=1 QB ALA 61 - HG3 GLU 113 poor 8 68 - 12 - 1608=3, 6.0/3835=2, 6.0/3834=2, 3852/1.8=1 HB2 ARG 74 - HG3 GLU 413 lone 6 100 - 6 - HB2 ARG 74 - HG3 GLU 113 lone 6 100 - 6 - HG LEU 118 - HG3 GLU 413 lone 6 92 - 6 - HG LEU 118 - HG3 GLU 113 lone 5 92 - 6 - HG LEU 122 - HG3 GLU 413 lone 3 92 - 3 - HB2 LEU 93 - HG3 GLU 413 lone 2 97 - 2 - HB2 LEU 93 - HG3 GLU 113 lone 2 97 - 2 - HG LEU 122 - HG3 GLU 113 lone 2 92 - 2 - HB3 ARG 103 - HG3 GLU 413 lone 1 100 - 1 - HB2 LEU 65 - HG3 GLU 413 lone 1 65 - 2 - HB3 ARG 103 - HG3 GLU 113 lone 1 100 - 1 - HB2 LEU 65 - HG3 GLU 113 lone 1 65 - 2 - QB ARG 46 - HG3 GLU 413 lone 1 100 - 1 - QB ARG 46 - HG3 GLU 113 lone 1 100 - 1 - HB3 GLU 125 - HG3 GLU 413 lone 1 90 - 1 - HB3 GLU 125 - HG3 GLU 113 lone 0 90 - 1 - HB2 ARG 124 - HG3 GLU 413 lone 0 78 - 1 - HB2 ARG 124 - HG3 GLU 113 lone 0 78 - 1 - Peak 3851 from c13no.peaks (2.02, 2.22, 37.66 ppm; 2.96 A): 2 out of 26 assignments used, quality = 0.99: HB2 GLU 113 + HG3 GLU 113 OK 97 99 - 98 - 3.0=96, 1.8/3850=11, 3.0/491=8, 4.0/1267=5...(8) HB2 GLU 113 + HG3 GLU 413 OK 61 99 - 62 - 495=10, 496/1.8=8, 3.0/3847=7, 1.8/3850=7...(24) HB2 GLU 81 - HG3 GLU 413 OK 16 97 - 16 - 3853/1.8=2, 495=2, 3.0/1375=2, 1.8/3850=1 HB2 GLU 81 - HG3 GLU 113 OK 15 97 - 15 - 3853/1.8=2, 495=2, 3.0/1375=2, 1.8/3850=1 QB GLN 82 - HG3 GLU 413 poor 10 71 - 14 - 3.3/3819=2, ~1056=1, 3853/1.8=1, ~3817=1 QB GLN 82 - HG3 GLU 113 poor 9 71 - 13 - 3.3/3819=2, ~1056=1, 3853/1.8=1, ~3817=1 HB3 GLU 60 - HG3 GLU 413 lone 4 85 - 4 - 5.7/1608=2 HB3 GLU 60 - HG3 GLU 113 lone 4 85 - 4 - 5.7/1608=1 HB3 PRO 97 - HG3 GLU 413 lone 1 97 - 2 - HB3 PRO 97 - HG3 GLU 113 lone 1 97 - 2 - HG LEU 93 - HG3 GLU 413 lone 1 65 - 2 - QB GLU 99 - HG3 GLU 113 lone 1 78 - 1 - QB GLU 99 - HG3 GLU 413 lone 1 78 - 1 - HG LEU 93 - HG3 GLU 113 lone 1 65 - 2 - QB GLU 54 - HG3 GLU 413 lone 1 99 - 1 - QB GLU 54 - HG3 GLU 113 lone 1 99 - 1 - HG LEU 68 - HG3 GLU 413 lone 1 90 - 1 - HG LEU 68 - HG3 GLU 113 lone 1 90 - 1 - HB2 ARG 103 - HG3 GLU 413 lone 1 63 - 1 - HB2 ARG 103 - HG3 GLU 113 lone 1 63 - 1 - QG PRO 38 - HG3 GLU 413 lone 0 78 - 1 - HG3 GLN 101 - HG3 GLU 413 lone 0 60 - 1 - QG PRO 38 - HG3 GLU 113 lone 0 78 - 0 - HG3 GLN 101 - HG3 GLU 113 lone 0 60 - 1 - HB2 GLU 41 - HG3 GLU 413 lone 0 63 - 1 - HB2 GLU 41 - HG3 GLU 113 lone 0 63 - 1 - Peak 3852 from c13no.peaks (1.92, 2.46, 37.66 ppm; 3.11 A): 2 out of 26 assignments used, quality = 1.00: HB3 GLU 113 + HG2 GLU 113 OK 100 100 - 100 - 3.0=100 HB3 GLU 113 + HG2 GLU 413 OK 66 100 - 67 - 3848=12, 1.8/496=9, 3.0/3847=8, 3849/1.8=7...(27) HB3 PRO 112 - HG2 GLU 413 OK 34 97 - 35 - 3.9/1266=5, 3850/1.8=4, 5.2/492=3, 3808/4.6=2...(15) HB3 PRO 112 - HG2 GLU 113 OK 30 97 - 31 - 7.3=8, 3.9/1266=5, 3850/1.8=4, 3854/3.6=2...(10) HB3 GLU 81 - HG2 GLU 413 OK 14 83 - 17 - 1.8/3853=2, 4.6/1056=2, 3850/1.8=2, ~3851=1...(6) HB3 GLU 81 - HG2 GLU 113 OK 13 83 - 16 - 1.8/3853=2, 4.6/1056=2, 3850/1.8=1, ~3851=1...(6) QB ALA 61 - HG2 GLU 413 OK 12 68 - 18 - 1608/1.8=3, 6.0/3832=2, 6.0/3833=2, 3.6/880=2...(6) QB ALA 61 - HG2 GLU 113 OK 12 68 - 17 - 1608/1.8=3, 6.0/3832=2, 6.0/3833=2, 3.6/880=2...(6) HG LEU 118 - HG2 GLU 413 lone 8 92 - 8 - HG LEU 118 - HG2 GLU 113 lone 7 92 - 7 - HB2 ARG 74 - HG2 GLU 413 lone 7 100 - 7 - HB2 ARG 74 - HG2 GLU 113 lone 7 100 - 7 - HG LEU 122 - HG2 GLU 413 lone 3 92 - 4 - HB2 LEU 93 - HG2 GLU 413 lone 3 97 - 3 - HB2 LEU 93 - HG2 GLU 113 lone 3 97 - 3 - HB2 LEU 65 - HG2 GLU 413 lone 2 65 - 4 - HG LEU 122 - HG2 GLU 113 lone 2 92 - 2 - HB2 LEU 65 - HG2 GLU 113 lone 2 65 - 3 - QB ARG 46 - HG2 GLU 413 lone 1 100 - 1 - QB ARG 46 - HG2 GLU 113 lone 1 100 - 1 - HB3 ARG 103 - HG2 GLU 413 lone 1 100 - 1 - HB3 ARG 103 - HG2 GLU 113 lone 1 100 - 1 - HB2 ARG 124 - HG2 GLU 413 lone 1 78 - 1 - HB3 GLU 125 - HG2 GLU 413 lone 1 90 - 1 - HB3 GLU 125 - HG2 GLU 113 lone 1 90 - 1 - HB2 ARG 124 - HG2 GLU 113 lone 1 78 - 1 - Peak 3853 from c13no.peaks (2.02, 2.46, 37.66 ppm; 3.20 A): 2 out of 26 assignments used, quality = 1.00: HB2 GLU 113 + HG2 GLU 113 OK 99 99 - 100 - 3.0=100 HB2 GLU 113 + HG2 GLU 413 OK 68 99 - 69 - 496=13, 3851/1.8=10, 1.8/3848=9, 3.0/3847=9...(28) HB2 GLU 81 - HG2 GLU 413 OK 18 97 - 19 - 3851/1.8=3, 496=2, 4.6/1056=2, 1.8/3852=2...(6) HB2 GLU 81 - HG2 GLU 113 OK 17 97 - 18 - 3851/1.8=2, 496=2, 4.6/1056=2, 1.8/3852=1 QB GLN 82 - HG2 GLU 413 OK 12 71 - 17 - 3.3/1056=4, 3851/1.8=2, 308=1, ~3819=1...(6) QB GLN 82 - HG2 GLU 113 OK 11 71 - 16 - 3.3/1056=3, 3851/1.8=2, 308=1, ~3819=1...(6) HB3 GLU 60 - HG2 GLU 413 lone 4 85 - 4 - HB3 GLU 60 - HG2 GLU 113 lone 4 85 - 4 - HB3 PRO 97 - HG2 GLU 413 lone 2 97 - 2 - HB3 PRO 97 - HG2 GLU 113 lone 2 97 - 2 - HG LEU 93 - HG2 GLU 413 lone 2 65 - 2 - HG LEU 93 - HG2 GLU 113 lone 1 65 - 2 - QB GLU 99 - HG2 GLU 413 lone 1 78 - 2 - QB GLU 99 - HG2 GLU 113 lone 1 78 - 2 - QB GLU 54 - HG2 GLU 413 lone 1 99 - 1 - QB GLU 54 - HG2 GLU 113 lone 1 99 - 1 - HG LEU 68 - HG2 GLU 413 lone 1 90 - 1 - HG LEU 68 - HG2 GLU 113 lone 1 90 - 1 - HB2 ARG 103 - HG2 GLU 413 lone 1 63 - 1 - HB2 ARG 103 - HG2 GLU 113 lone 1 63 - 1 - QG PRO 38 - HG2 GLU 413 lone 0 78 - 1 - HG3 GLN 101 - HG2 GLU 413 lone 0 60 - 1 - QG PRO 38 - HG2 GLU 113 lone 0 78 - 1 - HG3 GLN 101 - HG2 GLU 113 lone 0 60 - 1 - HB2 GLU 41 - HG2 GLU 413 lone 0 63 - 1 - HB2 GLU 41 - HG2 GLU 113 lone 0 63 - 1 - Peak 3854 from c13no.peaks (1.92, 3.80, 61.11 ppm; 3.04 A): 3 out of 52 assignments used, quality = 1.00: HB3 GLU 113 + HA GLU 113 OK 100 100 - 100 - 3.0=100 HB3 GLU 113 + HA GLU 413 OK 60 100 - 60 - 1.8/490=6, 3.0/491=6, 1437=6, 3.0/492=5...(28) HB3 PRO 112 + HA GLU 113 OK 47 97 - 49 - 5.2=20, 1269/2.9=4, 1280/3.6=2, 2.3/3780=2...(18) HB3 PRO 112 - HA GLU 413 OK 45 97 - 46 - 3.9/3821=3, 1269/3.0=3, 1280/3.6=2, 2.3/3780=2...(26) QB ALA 61 - HA GLU 413 OK 10 68 - 15 - 6.0/3837=2, 1608/4.0=2, 6.0/3836=1, 1269/3.0=1 HB3 GLU 81 - HA GLU 413 OK 10 83 - 12 - 1.8/490=2, 4.0/3825=1, 3.0/491=1, 4.6/3822=1 QB ALA 61 - HA GLU 113 OK 10 68 - 15 - 1608/3.6=2, 6.0/3837=2, 6.0/3836=1, 1269/2.9=1 HB3 GLU 81 - HA GLU 113 poor 10 83 - 12 - 1.8/490=1, 4.0/3825=1, 3.0/491=1 HB2 LEU 65 - HA ARG 366 poor 9 31 - 30 - ~943=3, 4.6/3825=3, 1.8/2355=2, 3.1/2369=2...(17) HG LEU 118 - HA GLU 113 poor 9 92 - 10 - 2.1/3941=2, 2.1/3938=1, 3912/3.6=1 HG LEU 118 - HA GLU 413 lone 9 92 - 10 - 2.1/3941=2, 2.1/3938=1, 3912/3.6=1 HB2 LEU 65 - HA ARG 66 poor 9 31 - 28 - 6.4=11, ~943=3, ~947=2, 1.8/2355=2...(11) HB2 ARG 74 - HA GLU 413 lone 7 100 - 7 - HB2 ARG 74 - HA GLU 113 lone 7 100 - 7 - HB2 LEU 65 - HA GLU 413 lone 5 65 - 8 - 4.6/3825=1, 3.1/2368=1 HB2 LEU 65 - HA GLU 113 lone 5 65 - 8 - 4.6/3825=1 HB3 GLU 113 - HA ARG 366 lone 5 58 - 9 - 3830/3.0=1 HB3 GLU 113 - HA ARG 66 lone 5 58 - 8 - 3830/3.0=1 HG LEU 122 - HA GLU 413 lone 4 92 - 4 - 3990/6.9=1 HG LEU 122 - HA GLU 113 lone 4 92 - 4 - 3990/6.9=1 HB2 LEU 93 - HA GLU 413 lone 3 97 - 3 - HB2 LEU 93 - HA GLU 113 lone 3 97 - 3 - QB ALA 61 - HA ARG 366 lone 3 32 - 9 - 1668/3.6=2, 1597/6.3=1 HB3 PRO 112 - HA ARG 366 lone 3 52 - 5 - HB3 PRO 112 - HA ARG 66 lone 3 52 - 5 - QB ALA 61 - HA ARG 66 lone 3 32 - 9 - 1668/3.6=2, 1597/6.3=1 HG LEU 122 - HA ARG 66 lone 3 48 - 5 - HG LEU 122 - HA ARG 366 lone 3 48 - 5 - HB3 ARG 103 - HA GLU 413 lone 2 100 - 2 - HB3 ARG 103 - HA GLU 113 lone 2 100 - 2 - QB ARG 46 - HA GLU 413 lone 2 100 - 2 - QB ARG 46 - HA GLU 113 lone 2 100 - 2 - HG LEU 118 - HA ARG 366 lone 2 48 - 4 - HG LEU 118 - HA ARG 66 lone 2 48 - 4 - HB2 ARG 74 - HA ARG 366 lone 2 58 - 3 - HB2 ARG 74 - HA ARG 66 lone 2 58 - 3 - HB3 GLU 81 - HA ARG 366 lone 1 41 - 4 - HB3 GLU 81 - HA ARG 66 lone 1 41 - 3 - HB2 LEU 93 - HA ARG 366 lone 1 52 - 3 - HB2 LEU 93 - HA ARG 66 lone 1 52 - 2 - QB ARG 46 - HA ARG 366 lone 1 57 - 2 - QB ARG 46 - HA ARG 66 lone 1 57 - 2 - HB3 GLU 125 - HA GLU 413 lone 1 90 - 1 - HB3 GLU 125 - HA GLU 113 lone 1 90 - 1 - HB2 ARG 124 - HA GLU 413 lone 1 78 - 1 - HB2 ARG 124 - HA GLU 113 lone 1 78 - 1 - HB3 ARG 103 - HA ARG 366 lone 1 57 - 1 - HB3 ARG 103 - HA ARG 66 lone 1 57 - 1 - HB3 GLU 125 - HA ARG 366 lone 0 47 - 0 - HB3 GLU 125 - HA ARG 66 lone 0 47 - 0 - HB2 ARG 124 - HA ARG 366 lone 0 38 - 0 - HB2 ARG 124 - HA ARG 66 lone 0 38 - 0 - Peak 3855 from c13no.peaks (1.92, 2.02, 29.02 ppm; 2.42 A): 2 out of 78 assignments used, quality = 1.00: HB3 GLU 113 + HB2 GLU 113 OK 100 100 - 100 - 1.8=100 HB3 GLU 81 + HB2 GLU 81 OK 49 49 - 100 - 1.8=100 HB3 GLU 113 - HB2 GLU 413 OK 42 100 - 42 - 3.0/3851=4, 3848/2.8=4, 3.0/496=4, 3849/2.8=3...(21) HB3 PRO 112 - HB2 GLU 113 OK 21 97 - 22 - 6.3=6, 3.9/3829=3, 3854/3.0=2, 7.3/3851=2...(6) HB3 PRO 112 - HB2 GLU 413 OK 20 97 - 21 - 3.9/3829=2, 3850/2.8=2, 3852/2.8=2, 3854/3.0=2...(8) HB3 GLU 81 - HB2 GLU 381 OK 14 49 - 29 - 300=4, 3.0/292=3, 293/3.0=3, 2920/3.9=3...(15) HB3 GLU 81 - HB2 GLU 413 poor 8 83 - 10 - 300=1 HB3 GLU 81 - HB2 GLU 113 lone 8 83 - 10 - 300=1 HB3 GLU 113 - HB2 GLU 381 poor 7 67 - 11 - 1059/4.7=1, 3830/3.9=1, 3.0/3851=1 HB3 GLU 113 - HB2 GLU 81 poor 7 67 - 10 - 1059/4.6=1, 3830/4.0=1 HG LEU 118 - HB2 GLU 113 lone 4 92 - 5 - HG LEU 118 - HB2 GLU 413 lone 4 92 - 5 - HB2 ARG 74 - HB2 GLU 413 lone 3 100 - 3 - HB2 ARG 74 - HB2 GLU 113 lone 3 100 - 3 - QB ALA 61 - HB2 GLU 413 lone 3 68 - 4 - 1608/2.8=2 QB ALA 61 - HB2 GLU 113 lone 3 68 - 4 - 1608/3.0=1 HB2 LEU 93 - HB2 GLU 413 lone 2 97 - 2 - HB2 LEU 93 - HB2 GLU 113 lone 2 97 - 2 - HB2 LEU 65 - HB2 GLU 413 lone 2 65 - 2 - HB3 PRO 112 - HB2 GLU 381 lone 1 61 - 2 - HB2 LEU 65 - HB2 GLU 113 lone 1 65 - 2 - HG LEU 122 - HB2 GLU 413 lone 1 92 - 2 - HB3 PRO 112 - HB2 GLU 81 lone 1 61 - 2 - HB3 PRO 112 - QB GLU 399 lone 1 53 - 3 - HB3 PRO 112 - QB GLU 99 lone 1 53 - 3 - HB2 ARG 74 - QB GLU 399 lone 1 58 - 2 - HB2 ARG 74 - QB GLU 99 lone 1 58 - 2 - HG LEU 122 - HB2 GLU 113 lone 1 92 - 1 - HB3 ARG 103 - QB GLU 399 lone 1 58 - 2 - HB3 ARG 103 - QB GLU 99 lone 1 58 - 2 - HB2 ARG 74 - HB2 GLU 381 lone 1 67 - 1 - HB3 ARG 103 - HB2 GLU 113 lone 1 100 - 1 - HB3 ARG 103 - HB2 GLU 413 lone 1 100 - 1 - HG LEU 118 - HB2 GLU 381 lone 1 56 - 1 - HG LEU 118 - HB2 GLU 81 lone 1 56 - 1 - HB2 ARG 74 - HB2 GLU 81 lone 1 67 - 1 - QB ARG 46 - HB2 GLU 113 lone 1 100 - 1 - QB ARG 46 - HB2 GLU 413 lone 1 100 - 1 - HB3 GLU 113 - QB GLU 99 lone 1 59 - 1 - HB3 GLU 113 - QB GLU 399 lone 1 59 - 1 - HB2 LEU 93 - HB2 GLU 381 lone 1 61 - 1 - HB2 LEU 93 - HB2 GLU 81 lone 0 61 - 1 - HB3 GLU 125 - QB GLU 399 lone 0 48 - 1 - QB ALA 61 - HB2 GLU 381 lone 0 38 - 1 - HB2 LEU 65 - HB2 GLU 381 lone 0 37 - 1 - HB2 LEU 65 - HB2 GLU 81 lone 0 37 - 1 - QB ALA 61 - HB2 GLU 81 lone 0 38 - 1 - HB2 ARG 124 - HB2 GLU 413 lone 0 78 - 0 - HB2 ARG 124 - HB2 GLU 113 lone 0 78 - 0 - QB ARG 46 - HB2 GLU 381 lone 0 66 - 0 - HB3 GLU 125 - HB2 GLU 413 lone 0 90 - 0 - HB3 GLU 125 - HB2 GLU 113 lone 0 90 - 0 - QB ARG 46 - HB2 GLU 81 lone 0 66 - 0 - HB3 GLU 125 - QB GLU 99 lone 0 48 - 1 - HB3 GLU 125 - HB2 GLU 381 lone 0 55 - 0 - HG LEU 122 - QB GLU 99 lone 0 49 - 0 - HG LEU 122 - QB GLU 399 lone 0 49 - 0 - HB3 GLU 125 - HB2 GLU 81 lone 0 55 - 0 - HG LEU 122 - HB2 GLU 381 lone 0 56 - 0 - HG LEU 122 - HB2 GLU 81 lone 0 56 - 0 - HB3 ARG 103 - HB2 GLU 381 lone 0 66 - 0 - HB3 ARG 103 - HB2 GLU 81 lone 0 66 - 0 - HB2 LEU 93 - QB GLU 399 lone 0 53 - 0 - QB ALA 61 - QB GLU 399 lone 0 33 - 1 - HB2 LEU 93 - QB GLU 99 lone 0 53 - 0 - QB ALA 61 - QB GLU 99 lone 0 33 - 1 - HB2 ARG 124 - HB2 GLU 381 lone 0 45 - 0 - HG LEU 118 - QB GLU 399 lone 0 49 - 0 - HB2 ARG 124 - HB2 GLU 81 lone 0 45 - 0 - QB ARG 46 - QB GLU 99 lone 0 58 - 0 - QB ARG 46 - QB GLU 399 lone 0 58 - 0 - HG LEU 118 - QB GLU 99 lone 0 49 - 0 - HB3 GLU 81 - QB GLU 99 lone 0 42 - 0 - HB3 GLU 81 - QB GLU 399 lone 0 42 - 0 - HB2 LEU 65 - QB GLU 399 lone 0 31 - 0 - HB2 LEU 65 - QB GLU 99 lone 0 31 - 0 - HB2 ARG 124 - QB GLU 399 lone 0 39 - 0 - HB2 ARG 124 - QB GLU 99 lone 0 39 - 0 - Peak 3856 from c13no.peaks (4.46, 2.11, 30.97 ppm; 4.25 A): 4 out of 10 assignments used, quality = 0.78: HA PRO 109 + QB GLU 414 OK 45 100 - 45 - 3867/2.5=8, 573/3.9=8, 3862/2.5=7, 3.6/3861=6...(13) HA PRO 109 + QB GLU 114 OK 43 100 - 43 - 3867/2.5=8, 573/4.0=8, 3862/2.5=6, 3.6/3861=6...(12) HA GLU 41 + QB GLU 414 OK 16 100 - 16 - 3867/2.5=4, 3862/2.5=3, 573/3.9=2, 3.0/3859=2 HA GLU 41 + QB GLU 114 OK 15 100 - 15 - 3867/2.5=3, 3862/2.5=3, 573/4.0=2, 3.0/3859=2 HA SER 79 - QB GLU 414 lone 6 85 - 7 - 3867/2.5=1, 3862/2.5=1 HB2 SER 79 - QB GLU 414 lone 5 85 - 6 - 3867/2.5=1, 3862/2.5=1 HA SER 79 - QB GLU 114 lone 5 85 - 6 - 3867/2.5=1, 3862/2.5=1 HB2 SER 79 - QB GLU 114 lone 5 85 - 6 - 3867/2.5=1 HA PRO 126 - QB GLU 414 lone 2 65 - 3 - HA PRO 126 - QB GLU 114 lone 2 65 - 3 - Peak 3857 from c13no.peaks (7.45, 2.11, 30.97 ppm; 3.56 A): 4 out of 4 assignments used, quality = 0.85: H SER 111 + QB GLU 414 OK 56 100 - 56 - 563/3.4=9, 3863/2.5=8, 3868/2.5=8, 566/3.9=8...(16) H SER 111 + QB GLU 114 OK 52 100 - 52 - 563/3.4=9, 3868/2.5=8, 3863/2.5=8, 566/4.0=7...(14) H GLN 107 + QB GLU 414 OK 14 98 - 14 - 3868/2.5=2, 3863/2.5=2, 563/3.4=2, 566/3.9=2 H GLN 107 + QB GLU 114 OK 14 98 - 14 - 3868/2.5=2, 3863/2.5=2, 563/3.4=2, 566/4.0=2 Peak 3858 from c13no.peaks (7.83, 2.11, 30.97 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: H GLU 114 + QB GLU 114 OK 100 100 - 100 - 3.4=100 H GLU 114 + QB GLU 414 OK 61 100 - 61 - 570/2.5=7, 3869/2.5=7, 1277=6, 3864/2.5=6...(31) H LEU 118 - QB GLU 114 OK 31 100 - 31 - 1303=5, 534/4.0=4, 1304/9.0=3, 3872/2.5=3...(11) H LEU 118 - QB GLU 414 OK 29 100 - 29 - 1303=4, 534/3.9=3, 3872/2.5=3, 3869/2.5=3...(11) H GLN 82 - QB GLU 414 OK 17 90 - 19 - 1057/2.5=5, 3864/2.5=2, 1059/5.9=2, 3872/2.5=2...(8) H GLN 82 - QB GLU 114 OK 15 90 - 17 - 1057/2.5=5, 3864/2.5=2, 3872/2.5=1, 1059/6.3=1...(6) H ALA 43 - QB GLU 414 lone 3 71 - 4 - H ALA 43 - QB GLU 114 lone 3 71 - 4 - H ARG 123 - QB GLU 414 lone 2 60 - 3 - H ARG 123 - QB GLU 114 lone 2 60 - 3 - Peak 3859 from c13no.peaks (7.95, 2.11, 30.97 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.95: H ALA 115 + QB GLU 114 OK 87 100 - 87 - 4.0=75, 1284/5.0=10, 3870/2.5=9, 534/3.4=9...(16) H ALA 115 + QB GLU 414 OK 57 100 - 58 - 534/3.4=7, 3870/2.5=7, 568/2.5=7, 1282=6...(24) H GLU 41 - QB GLU 414 OK 11 89 - 12 - 3.0/3856=3, 3870/2.5=1, 3865/2.5=1, ~3867=1 H GLU 41 - QB GLU 114 OK 10 89 - 11 - 3.0/3856=2, 3870/2.5=1, 3865/2.5=1, ~3867=1 H GLY 128 - QB GLU 414 lone 9 99 - 9 - 288/5.3=3, 3870/2.5=1 H GLY 128 - QB GLU 114 lone 8 99 - 8 - 288/5.3=3 H VAL 104 - QB GLU 414 lone 6 83 - 7 - H VAL 104 - QB GLU 114 lone 6 83 - 7 - H GLY 121 - QB GLU 414 lone 4 83 - 5 - H GLY 121 - QB GLU 114 lone 4 83 - 5 - H ARG 70 - QB GLU 414 lone 4 90 - 4 - H ARG 70 - QB GLU 114 lone 4 90 - 4 - H GLN 91 - QB GLU 414 lone 2 63 - 4 - H GLN 91 - QB GLU 114 lone 2 63 - 3 - Peak 3860 from c13no.peaks (8.51, 2.11, 30.97 ppm; 5.10 A): 4 out of 12 assignments used, quality = 0.97: H ALA 116 + QB GLU 114 OK 78 100 - 78 - 6.7=44, 4.6/3859=14, 982/5.0=12, 3874/2.5=10...(19) H ALA 116 + QB GLU 414 OK 60 100 - 61 - 565/3.9=9, 4.6/3859=9, 3874/2.5=7, 982/4.7=7...(25) H GLN 59 + QB GLU 414 OK 39 92 - 43 - 840/6.7=5, 3874/2.5=5, 839/4.7=5, 4.1/512=4...(14) H GLN 59 + QB GLU 114 OK 38 92 - 41 - 840/7.0=5, 3874/2.5=5, 839/5.0=4, 4.1/512=4...(14) H LEU 89 - QB GLU 414 OK 25 100 - 25 - 3874/2.5=4, 565/3.9=3, 4.3/3880=2, 1691/4.7=2...(11) H LEU 89 - QB GLU 114 OK 24 100 - 24 - 565/4.0=3, 3874/2.5=3, 4.3/3880=2, 3811/8.1=2...(11) H LEU 68 - QB GLU 414 OK 17 99 - 16 - 3874/2.5=2, 565/3.9=2, 1691/4.7=1, 544/6.2=1 H LEU 68 - QB GLU 114 OK 16 99 - 16 - 3874/2.5=2, 565/4.0=2, 544/6.1=1, 1691/5.0=1 H GLN 101 - QB GLU 414 OK 12 99 - 12 - 4.3/3880=2, 3874/2.5=1, 1691/4.7=1, 565/3.9=1 H GLN 101 - QB GLU 114 OK 11 99 - 12 - 4.3/3880=1, 3874/2.5=1, 1691/5.0=1 H GLY 127 - QB GLU 414 lone 6 92 - 7 - 4.6/3859=1 H GLY 127 - QB GLU 114 lone 6 92 - 6 - 4.6/3859=1 Peak 3861 from c13no.peaks (8.93, 2.11, 30.97 ppm; 4.09 A): 4 out of 6 assignments used, quality = 0.98: H GLU 113 + QB GLU 114 OK 71 100 - 71 - 6.1=30, 536/3.4=11, 3875/2.5=8, 3871/2.5=7...(20) H GLU 113 + QB GLU 414 OK 67 100 - 67 - 536/3.4=10, 3875/2.5=7, 564/3.9=7, 3871/2.5=7...(29) H GLY 110 + QB GLU 414 OK 54 95 - 58 - 4.6/3857=9, 3.6/3856=8, 539/3.4=6, 540/3.9=6...(19) H GLY 110 + QB GLU 114 OK 52 95 - 55 - 4.6/3857=9, 3.6/3856=7, 539/3.4=6, 540/4.0=6...(19) H VAL 88 - QB GLU 414 OK 11 63 - 18 - 3875/2.5=3, 3.9/3880=2, 3871/2.5=1, 4.7/3860=1 H VAL 88 - QB GLU 114 OK 11 63 - 18 - 3875/2.5=2, 3.9/3880=2, 3871/2.5=1, 4.7/3860=1...(6) Peak 3862 from c13no.peaks (4.46, 2.27, 37.01 ppm; 4.82 A): 4 out of 20 assignments used, quality = 0.78: HA PRO 109 + HG3 GLU 414 OK 43 100 - 43 - 3856/2.5=13, 3867/1.8=12, 573/5.0=8, 6.4/3863=6...(8) HA PRO 109 + HG3 GLU 114 OK 40 100 - 41 - 3856/2.5=12, 3867/1.8=11, 573/5.2=8, 6.4/3863=6...(8) HA GLU 41 + HG3 GLU 414 OK 20 100 - 20 - 3867/1.8=5, 3856/2.5=5, 3.0/3865=2, 573/5.0=2...(6) HA GLU 41 + HG3 GLU 114 OK 19 100 - 19 - 3867/1.8=5, 3856/2.5=4, 3.0/3865=2, 573/5.2=2...(6) HA GLU 41 - QG GLU 354 lone 7 99 - 7 - 160/4.2=3 HA SER 79 - HG3 GLU 414 lone 7 85 - 8 - 3867/1.8=2, 3856/2.5=2, ~3867=1 HA GLU 41 - QG GLU 54 lone 7 99 - 7 - 160/4.4=3 HB2 SER 79 - HG3 GLU 414 lone 7 85 - 8 - 3867/1.8=2, 3856/2.5=2, ~3867=1 HA SER 79 - HG3 GLU 114 lone 7 85 - 8 - 3867/1.8=2, 3856/2.5=2, ~3867=1 HB2 SER 79 - HG3 GLU 114 lone 6 85 - 7 - 3867/1.8=2, 3856/2.5=1, ~3867=1 HA PRO 109 - QG GLU 354 lone 3 99 - 3 - HA PRO 109 - QG GLU 54 lone 3 99 - 3 - HA PRO 126 - HG3 GLU 414 lone 2 65 - 4 - HA PRO 126 - HG3 GLU 114 lone 2 65 - 4 - HA SER 79 - QG GLU 354 lone 1 83 - 2 - HA SER 79 - QG GLU 54 lone 1 83 - 2 - HB2 SER 79 - QG GLU 354 lone 1 83 - 1 - HB2 SER 79 - QG GLU 54 lone 1 83 - 1 - HA PRO 126 - QG GLU 354 lone 1 64 - 2 - HA PRO 126 - QG GLU 54 lone 1 64 - 2 - Peak 3863 from c13no.peaks (7.45, 2.27, 37.01 ppm; 4.49 A): 4 out of 8 assignments used, quality = 0.89: H SER 111 + HG3 GLU 414 OK 62 100 - 62 - 3857/2.5=18, 3868/1.8=15, 566/5.0=10, 563/5.2=9...(17) H SER 111 + HG3 GLU 114 OK 58 100 - 58 - 3857/2.5=16, 3868/1.8=14, 563/4.8=10, 566/5.2=9...(13) H GLN 107 + HG3 GLU 414 OK 17 98 - 17 - 3857/2.5=5, 3868/1.8=4, 566/5.0=2, 563/5.2=2 H GLN 107 + HG3 GLU 114 OK 17 98 - 17 - 3857/2.5=5, 3868/1.8=4, 563/4.8=2, 566/5.2=2 H SER 111 - QG GLU 354 lone 4 99 - 4 - H SER 111 - QG GLU 54 lone 4 99 - 4 - H GLN 107 - QG GLU 354 lone 1 97 - 1 - H GLN 107 - QG GLU 54 lone 1 97 - 1 - Peak 3864 from c13no.peaks (7.83, 2.26, 37.01 ppm; 3.81 A): 6 out of 20 assignments used, quality = 0.95: H GLU 114 + HG3 GLU 114 OK 73 99 - 73 - 4.8=49, 3869/1.8=12, 1277/2.5=9, 3.0/1446=7...(15) H GLU 114 + HG3 GLU 414 OK 55 99 - 56 - 3869/1.8=10, 3858/2.5=8, 570/4.1=6, 3.4/510=5...(22) H LEU 118 + HG3 GLU 114 OK 24 99 - 24 - 3858/2.5=4, 3869/1.8=4, 534/5.2=3, 3872/4.2=2...(7) H LEU 118 + HG3 GLU 414 OK 23 99 - 23 - 3858/2.5=4, 3869/1.8=4, 534/5.0=3, 3872/4.1=2...(7) H GLN 82 + HG3 GLU 414 OK 16 89 - 18 - 1057/1.8=7, 3858/2.5=2, 3872/4.1=1, 1059/7.9=1 H GLN 82 + HG3 GLU 114 OK 15 89 - 17 - 1057/1.8=6, 3858/2.5=2, 1059/7.2=1, 3872/4.2=1 H ALA 43 - HG3 GLU 414 lone 3 69 - 5 - H ALA 43 - HG3 GLU 114 lone 3 69 - 4 - H GLU 114 - QG GLU 354 lone 3 100 - 3 - H GLU 114 - QG GLU 54 lone 3 100 - 3 - H ALA 43 - QG GLU 354 lone 3 71 - 4 - 121/4.2=2 H LEU 118 - QG GLU 354 lone 2 100 - 2 - H LEU 118 - QG GLU 54 lone 2 100 - 2 - H ALA 43 - QG GLU 54 lone 2 71 - 3 - 121/4.4=1 H GLN 82 - QG GLU 354 lone 2 90 - 2 - H GLN 82 - QG GLU 54 lone 2 90 - 2 - H ARG 123 - HG3 GLU 414 lone 1 58 - 2 - H ARG 123 - HG3 GLU 114 lone 1 58 - 2 - H ARG 123 - QG GLU 54 lone 1 60 - 1 - H ARG 123 - QG GLU 354 lone 1 60 - 1 - Peak 3865 from c13no.peaks (7.95, 2.26, 37.01 ppm; 4.29 A): 4 out of 28 assignments used, quality = 0.94: H ALA 115 + HG3 GLU 114 OK 82 99 - 82 - 5.2=58, 3859/2.5=17, 3870/1.8=15, 1284/6.3=9...(15) H ALA 115 + HG3 GLU 414 OK 56 99 - 57 - 3859/2.5=11, 3870/1.8=11, 3873/4.1=6, 534/5.2=6...(19) H GLU 41 + HG3 GLU 414 OK 14 87 - 16 - 3.0/3862=3, ~3867=2, 3870/1.8=2, 3859/2.5=2 H GLU 41 + HG3 GLU 114 OK 13 87 - 15 - 3.0/3862=3, ~3867=2, 3870/1.8=2, 3859/2.5=2 H GLY 128 - HG3 GLU 414 lone 10 98 - 10 - 288/7.1=2, 3870/1.8=2, 3859/2.5=2 H GLY 128 - HG3 GLU 114 lone 9 98 - 9 - 288/7.2=2, 3859/2.5=2, 3870/1.8=2 H GLY 121 - HG3 GLU 414 lone 6 81 - 7 - H GLY 121 - HG3 GLU 114 lone 6 81 - 7 - H VAL 104 - HG3 GLU 414 lone 5 81 - 7 - 3870/1.8=1, 3859/2.5=1 H VAL 104 - HG3 GLU 114 lone 5 81 - 6 - 3870/1.8=1, 3859/2.5=1 H GLY 121 - QG GLU 354 lone 5 83 - 5 - H GLY 121 - QG GLU 54 lone 4 83 - 5 - H GLU 41 - QG GLU 354 lone 4 89 - 5 - 3.0/3862=1 H GLU 41 - QG GLU 54 lone 4 89 - 4 - 3.0/3862=1 H ALA 115 - QG GLU 354 lone 4 100 - 4 - H ALA 115 - QG GLU 54 lone 4 100 - 4 - H ARG 70 - HG3 GLU 414 lone 4 89 - 4 - H ARG 70 - HG3 GLU 114 lone 3 89 - 4 - H GLN 91 - HG3 GLU 414 lone 3 61 - 5 - H GLN 91 - HG3 GLU 114 lone 3 61 - 5 - H GLY 128 - QG GLU 54 lone 1 99 - 1 - H GLY 128 - QG GLU 354 lone 1 99 - 1 - H VAL 104 - QG GLU 54 lone 1 83 - 1 - H VAL 104 - QG GLU 354 lone 1 83 - 1 - H GLN 91 - QG GLU 54 lone 1 63 - 1 - H GLN 91 - QG GLU 354 lone 1 63 - 1 - H ARG 70 - QG GLU 354 lone 1 90 - 1 - H ARG 70 - QG GLU 54 lone 1 90 - 1 - Peak 3866 from c13no.peaks (8.93, 2.26, 37.01 ppm; 4.70 A): 4 out of 12 assignments used, quality = 0.97: H GLU 113 + HG3 GLU 114 OK 66 99 - 67 - 8.0=21, 3861/2.5=11, 3871/1.8=10, 536/4.8=10...(16) H GLU 113 + HG3 GLU 414 OK 64 99 - 64 - 3861/2.5=10, 3871/1.8=10, 536/5.2=8, 564/5.0=7...(23) H GLY 110 + HG3 GLU 414 OK 50 93 - 54 - 4.6/3863=9, 3861/2.5=8, 1252/1.8=8, 3.6/3862=7...(18) H GLY 110 + HG3 GLU 114 OK 48 93 - 52 - 4.6/3863=9, 3861/2.5=8, 1252/1.8=8, 539/4.8=6...(18) H VAL 88 - HG3 GLU 414 poor 9 61 - 16 - 3875/4.1=2, 3871/1.8=2, 3861/2.5=2, 3.9/3876=2 H VAL 88 - HG3 GLU 114 poor 9 61 - 15 - 3871/1.8=2, 3875/4.2=2, 3861/2.5=2, 3.9/3876=2 H GLU 113 - QG GLU 54 lone 4 100 - 4 - H GLU 113 - QG GLU 354 lone 4 100 - 4 - H GLY 110 - QG GLU 354 lone 4 95 - 4 - H GLY 110 - QG GLU 54 lone 4 95 - 4 - H VAL 88 - QG GLU 354 lone 1 63 - 2 - H VAL 88 - QG GLU 54 lone 1 63 - 2 - Peak 3867 from c13no.peaks (4.46, 2.39, 37.01 ppm; 4.66 A): 4 out of 10 assignments used, quality = 0.75: HA PRO 109 + HG2 GLU 414 OK 40 100 - 40 - 3856/2.5=12, 3862/1.8=9, 573/5.0=7, 6.4/3868=6...(9) HA PRO 109 + HG2 GLU 114 OK 38 100 - 39 - 3856/2.5=11, 3862/1.8=8, 573/5.2=7, 6.4/3868=6...(8) HA GLU 41 + HG2 GLU 414 OK 18 100 - 18 - 3856/2.5=4, 3862/1.8=4, 3.0/3870=2, 573/5.0=2...(6) HA GLU 41 + HG2 GLU 114 OK 17 100 - 17 - 3856/2.5=4, 3862/1.8=4, 3.0/3870=2, 573/5.2=2...(6) HA SER 79 - HG2 GLU 414 lone 7 85 - 8 - 3856/2.5=2, 3862/1.8=1 HA SER 79 - HG2 GLU 114 lone 7 85 - 8 - 3856/2.5=1, 3862/1.8=1 HB2 SER 79 - HG2 GLU 414 lone 6 85 - 8 - 3856/2.5=1, 3862/1.8=1 HB2 SER 79 - HG2 GLU 114 lone 6 85 - 7 - 3856/2.5=1, 3862/1.8=1 HA PRO 126 - HG2 GLU 414 lone 2 65 - 3 - HA PRO 126 - HG2 GLU 114 lone 2 65 - 3 - Peak 3868 from c13no.peaks (7.45, 2.39, 37.01 ppm; 4.59 A): 4 out of 4 assignments used, quality = 0.92: H SER 111 + HG2 GLU 414 OK 66 100 - 67 - 3857/2.5=18, 3863/1.8=15, 1259=11, 566/5.0=10...(16) H SER 111 + HG2 GLU 114 OK 63 100 - 63 - 3857/2.5=17, 3863/1.8=14, 1259=11, 563/4.8=10...(15) H GLN 107 + HG2 GLU 414 OK 20 98 - 20 - 3857/2.5=5, 3863/1.8=4, 566/5.0=2, 563/5.2=2 H GLN 107 + HG2 GLU 114 OK 19 98 - 19 - 3857/2.5=5, 3863/1.8=4, 563/4.8=2, 566/5.2=2 Peak 3869 from c13no.peaks (7.84, 2.39, 37.01 ppm; 3.51 A): 6 out of 10 assignments used, quality = 0.91: H GLU 114 + HG2 GLU 114 OK 61 95 - 64 - 4.8=38, 3864/1.8=9, 3.0/1444=9, 1277/2.5=8...(13) H GLU 114 + HG2 GLU 414 OK 48 95 - 51 - 3864/1.8=7, 1276=7, 3858/2.5=7, 3.0/1444=6...(19) H LEU 118 + HG2 GLU 114 OK 19 98 - 20 - 3858/2.5=4, 3864/1.8=3, 534/5.2=2, 3872/4.2=2...(7) H LEU 118 + HG2 GLU 414 OK 18 98 - 19 - 3858/2.5=3, 3864/1.8=3, 534/5.0=2, 3872/4.1=2...(6) H GLN 82 + HG2 GLU 414 OK 18 99 - 18 - 1057=7, 3864/1.8=2, 3858/2.5=2, 3872/4.1=1 H GLN 82 + HG2 GLU 114 OK 17 99 - 18 - 1057=7, 3864/1.8=2, 3858/2.5=2, 1059/7.2=1 H ALA 43 - HG2 GLU 414 lone 4 90 - 4 - H ALA 43 - HG2 GLU 114 lone 4 90 - 4 - HE21 GLN 71 - HG2 GLU 114 lone 1 81 - 1 - HE21 GLN 71 - HG2 GLU 414 lone 1 81 - 1 - Peak 3870 from c13no.peaks (7.95, 2.39, 37.01 ppm; 4.23 A): 4 out of 14 assignments used, quality = 0.94: H ALA 115 + HG2 GLU 114 OK 81 100 - 81 - 5.2=55, 3859/2.5=16, 3865/1.8=12, 3.6/1444=11...(17) H ALA 115 + HG2 GLU 414 OK 60 100 - 60 - 3859/2.5=11, 1281=9, 3865/1.8=8, 3.6/1444=7...(21) H GLU 41 + HG2 GLU 414 OK 13 89 - 14 - 3.0/3867=3, 3865/1.8=2, ~3862=2, 3859/2.5=2 H GLU 41 + HG2 GLU 114 OK 12 89 - 14 - 3.0/3867=3, 3865/1.8=2, ~3862=2, 3859/2.5=2 H GLY 128 - HG2 GLU 414 lone 9 99 - 9 - 288/7.1=2, 3859/2.5=2, 3865/1.8=1 H GLY 128 - HG2 GLU 114 lone 8 99 - 9 - 288/7.2=2, 3859/2.5=1, 3865/1.8=1 H VAL 104 - HG2 GLU 414 lone 7 83 - 8 - 3859/2.5=1 H VAL 104 - HG2 GLU 114 lone 7 83 - 8 - 3859/2.5=1 H ARG 70 - HG2 GLU 414 lone 4 90 - 4 - H GLY 121 - HG2 GLU 414 lone 4 83 - 5 - H GLY 121 - HG2 GLU 114 lone 4 83 - 4 - H ARG 70 - HG2 GLU 114 lone 4 90 - 4 - H GLN 91 - HG2 GLU 414 lone 2 63 - 4 - H GLN 91 - HG2 GLU 114 lone 2 63 - 3 - Peak 3871 from c13no.peaks (8.94, 2.39, 37.01 ppm; 4.63 A): 6 out of 6 assignments used, quality = 0.95: H GLU 113 + HG2 GLU 114 OK 60 95 - 63 - 8.0=20, 3861/2.5=10, 4.6/3869=9, 3866/1.8=9...(14) H GLU 113 + HG2 GLU 414 OK 57 95 - 60 - 3861/2.5=9, 3866/1.8=9, 536/5.2=8, 4.6/3869=7...(19) H GLY 110 + HG2 GLU 414 OK 40 76 - 53 - 4.6/3868=9, 3.6/3867=8, 3861/2.5=8, 3866/1.8=7...(17) H GLY 110 + HG2 GLU 114 OK 39 76 - 51 - 4.6/3868=9, 3.6/3867=8, 3861/2.5=7, 3866/1.8=7...(18) H VAL 88 + HG2 GLU 414 OK 12 87 - 14 - 3875/4.1=2, 3.9/3879=2, 3861/2.5=2, 3866/1.8=1 H VAL 88 + HG2 GLU 114 OK 11 87 - 13 - 3875/4.2=2, 3.9/3879=2, 3861/2.5=2, 3866/1.8=1 Peak 3872 from c13no.peaks (7.83, 4.09, 59.29 ppm; 3.58 A): 2 out of 20 assignments used, quality = 1.00: H GLU 114 + HA GLU 114 OK 100 100 - 100 - 3.0=100 H GLU 114 + HA GLU 414 OK 58 100 - 58 - 570=11, 3858/2.5=7, 534/3.6=7, 3.4/509=5...(23) H LEU 118 - HA GLU 114 OK 27 100 - 27 - 534/3.6=5, 3858/2.5=4, 1689/5.0=2, 586/5.4=2...(9) H LEU 118 - HA GLU 414 OK 26 100 - 26 - 534/3.6=4, 3858/2.5=4, 3869/4.1=2, 3864/4.1=2...(9) H GLN 82 - HA GLU 414 OK 16 90 - 17 - 1057/4.1=3, 3858/2.5=2, 1059/6.1=2, 534/3.6=1...(8) H GLN 82 - HA GLU 114 OK 14 90 - 16 - 1057/4.2=3, 3858/2.5=2, 1059/6.0=2, 534/3.6=1...(6) H GLN 82 - HA TYR 52 lone 3 56 - 6 - 343/5.3=5 H GLN 82 - HA TYR 352 lone 3 56 - 6 - 343/5.4=5 H GLU 114 - HA TYR 352 lone 2 68 - 4 - H GLU 114 - HA TYR 52 lone 2 68 - 4 - H ALA 43 - HA TYR 352 lone 2 41 - 6 - 740/5.4=2, 121/3.6=1, ~2059=1 H LEU 118 - HA TYR 352 lone 2 69 - 3 - H ALA 43 - HA TYR 52 lone 2 41 - 6 - 740/5.3=2, 121/3.6=1 H LEU 118 - HA TYR 52 lone 2 69 - 3 - H ALA 43 - HA GLU 414 lone 2 71 - 3 - H ARG 123 - HA GLU 414 lone 2 60 - 3 - H ARG 123 - HA GLU 114 lone 2 60 - 3 - H ALA 43 - HA GLU 114 lone 2 71 - 3 - H ARG 123 - HA TYR 52 lone 0 34 - 0 - H ARG 123 - HA TYR 352 lone 0 34 - 0 - Peak 3873 from c13no.peaks (7.94, 4.09, 59.29 ppm; 3.94 A): 2 out of 28 assignments used, quality = 0.99: H ALA 115 + HA GLU 114 OK 97 97 - 100 - 3.6=100 H ALA 115 + HA GLU 414 OK 59 97 - 61 - 568=11, 3859/2.5=9, 534/3.0=9, 3870/4.1=5...(24) H GLY 128 - HA GLU 414 lone 9 100 - 9 - 288/5.4=3, 3859/2.5=1, 543/6.3=1 H GLY 128 - HA GLU 114 lone 9 100 - 9 - 288/5.4=3, 3859/2.5=1, 543/6.4=1 H GLY 128 - HA TYR 52 lone 6 68 - 9 - 287/5.3=9 H GLY 128 - HA TYR 352 lone 6 68 - 9 - 287/5.4=8 H GLU 41 - HA GLU 414 lone 6 68 - 8 - 3859/2.5=2, ~3856=2, 3870/4.1=1, 3865/4.1=1 H GLU 41 - HA GLU 114 lone 5 68 - 8 - 3859/2.5=2, ~3856=2, 3870/4.2=1, 3865/4.2=1 H GLN 91 - HA GLU 414 lone 4 85 - 5 - 8.6/3881=1 H VAL 104 - HA GLU 414 lone 4 60 - 6 - H GLY 121 - HA GLU 414 lone 4 60 - 6 - 6.6/3881=1 H GLY 121 - HA GLU 114 lone 4 60 - 6 - 6.6/3881=1 H GLN 91 - HA GLU 114 lone 4 85 - 4 - H VAL 104 - HA GLU 114 lone 4 60 - 6 - H ARG 70 - HA GLU 414 lone 3 71 - 5 - H ARG 70 - HA GLU 114 lone 3 71 - 5 - H ALA 115 - HA TYR 352 lone 2 64 - 4 - H ALA 115 - HA TYR 52 lone 2 64 - 4 - H GLY 121 - HA TYR 352 lone 1 34 - 4 - 1316/2.5=1, 6.6/3881=1 H GLY 121 - HA TYR 52 lone 1 34 - 4 - 1316/2.5=1, 6.6/3881=1 H GLN 91 - HA TYR 352 lone 0 52 - 1 - H GLN 91 - HA TYR 52 lone 0 52 - 1 - H ARG 70 - HA TYR 52 lone 0 41 - 1 - H ARG 70 - HA TYR 352 lone 0 41 - 1 - H GLU 41 - HA TYR 52 lone 0 39 - 1 - H GLU 41 - HA TYR 352 lone 0 39 - 1 - H VAL 104 - HA TYR 52 lone 0 34 - 1 - H VAL 104 - HA TYR 352 lone 0 34 - 1 - Peak 3874 from c13no.peaks (8.51, 4.09, 59.29 ppm; 3.61 A): 6 out of 24 assignments used, quality = 0.82: H ALA 116 + HA GLU 114 OK 43 100 - 43 - 6.4=17, 565/3.6=8, 982/5.0=6, 3860/2.5=4...(10) H ALA 116 + HA GLU 414 OK 30 100 - 31 - 565/3.6=6, 4.6/3873=4, 3860/2.5=3, 982/5.0=3...(13) H GLN 59 + HA GLU 414 OK 22 92 - 24 - 832=4, 565/3.6=2, 4.1/504=2, 839/5.0=2...(8) H GLN 59 + HA GLU 114 OK 21 92 - 23 - 832=4, 565/3.6=2, 4.1/504=2, 839/5.0=2...(7) H LEU 89 + HA GLU 414 OK 15 100 - 15 - 4.3/3881=4, 565/3.6=2, 4.7/3875=1, 3860/2.5=1...(6) H LEU 89 + HA GLU 114 OK 13 100 - 13 - 4.3/3881=3, 565/3.6=2, 3860/2.5=1, 4.7/3875=1 H LEU 68 - HA GLU 414 lone 9 99 - 9 - 962=1, 565/3.6=1 H LEU 68 - HA GLU 114 lone 8 99 - 8 - 962=1, 565/3.6=1 H GLN 59 - HA TYR 352 poor 6 58 - 11 - 832=2, 4.1/2142=1, 4.1/2135=1, 3.6/978=1...(6) H GLN 59 - HA TYR 52 poor 6 58 - 11 - 832=2, 4.1/2142=1, 4.1/2135=1, 3.6/978=1...(6) H GLN 101 - HA GLU 414 lone 6 99 - 6 - H GLN 101 - HA GLU 114 lone 5 99 - 5 - H LEU 68 - HA TYR 352 lone 3 65 - 4 - H LEU 68 - HA TYR 52 lone 3 65 - 4 - H ALA 116 - HA TYR 352 lone 3 69 - 4 - H GLY 127 - HA GLU 414 lone 2 92 - 3 - H ALA 116 - HA TYR 52 lone 2 69 - 4 - H GLY 127 - HA GLU 114 lone 2 92 - 2 - H GLN 101 - HA TYR 52 lone 1 65 - 2 - H GLN 101 - HA TYR 352 lone 1 65 - 2 - H LEU 89 - HA TYR 52 lone 1 68 - 2 - H LEU 89 - HA TYR 352 lone 1 68 - 2 - H GLY 127 - HA TYR 52 lone 1 58 - 1 - H GLY 127 - HA TYR 352 lone 1 58 - 1 - Peak 3875 from c13no.peaks (8.94, 4.09, 59.29 ppm; 4.39 A): 4 out of 12 assignments used, quality = 0.95: H GLU 113 + HA GLU 114 OK 67 95 - 71 - 6.4=32, 536/3.0=12, 3861/2.5=9, 564/3.6=7...(17) H GLU 113 + HA GLU 414 OK 64 95 - 68 - 536/3.0=12, 3861/2.5=9, 564/3.6=8, 4.6/570=6...(27) H GLY 110 + HA GLU 414 OK 36 76 - 48 - 3861/2.5=7, 564/3.6=6, 539/3.0=6, 4.6/555=6...(18) H GLY 110 + HA GLU 114 OK 35 76 - 46 - 3861/2.5=7, 564/3.6=6, 539/3.0=6, 4.6/555=6...(18) H VAL 88 - HA GLU 414 OK 23 87 - 26 - 3.9/3881=6, 4.7/3874=2, 3.9/3882=2, 372=2...(9) H VAL 88 - HA GLU 114 OK 19 87 - 22 - 3.9/3881=5, 4.7/3874=2, 3.9/3882=2, 372=2...(7) H GLU 113 - HA TYR 52 lone 2 60 - 3 - H GLU 113 - HA TYR 352 lone 2 60 - 3 - H VAL 88 - HA TYR 52 lone 1 53 - 2 - H VAL 88 - HA TYR 352 lone 1 53 - 2 - H GLY 110 - HA TYR 52 lone 1 45 - 2 - H GLY 110 - HA TYR 352 lone 1 45 - 2 - Peak 3876 from c13no.peaks (0.90, 2.27, 37.01 ppm; 3.60 A): 7 out of 44 assignments used, quality = 0.62: QD2 LEU 118 + HG3 GLU 414 OK 19 98 - 19 - 3879/1.8=3, 3880/2.5=3, 3917/5.0=2, 4.8/3864=2...(6) QD2 LEU 118 + HG3 GLU 114 OK 19 98 - 19 - 3879/1.8=3, 3880/2.5=3, 3917/5.2=2, 4.8/3864=2...(6) QG1 VAL 88 + HG3 GLU 414 OK 11 100 - 11 - 3879/1.8=2, 3880/2.5=2 QD1 LEU 118 + HG3 GLU 114 OK 10 68 - 15 - ~3879=2, 3879/1.8=2, 4.8/3864=2, ~3880=2...(6) QG1 VAL 88 + HG3 GLU 114 OK 10 100 - 10 - 3879/1.8=2, 3880/2.5=2, 1278/4.8=1 QD1 LEU 118 + HG3 GLU 414 OK 10 68 - 15 - ~3879=2, 3879/1.8=2, ~3880=2, 4.8/3864=2...(6) ?HB3 LEU 73 + HG3 GLU 414 OK 10 100 - 10 - 3879/1.8=2, 3880/2.5=2, 1278/5.2=1, 3882/4.1=1 ?HB3 LEU 73 - HG3 GLU 114 lone 9 100 - 9 - 3879/1.8=2, 3880/2.5=2, 1278/4.8=1 QG2 ILE 100 - HG3 GLU 414 lone 8 99 - 8 - 3879/1.8=2, 3880/2.5=1 HB3 LEU 96 - HG3 GLU 414 lone 8 93 - 8 - 3879/1.8=2 QG2 ILE 100 - HG3 GLU 114 lone 8 99 - 8 - 3879/1.8=1, 3880/2.5=1 HB3 LEU 96 - HG3 GLU 114 lone 8 93 - 8 - 3879/1.8=2 QG1 VAL 77 - HG3 GLU 414 lone 7 100 - 7 - 3879/1.8=1 QG1 VAL 77 - HG3 GLU 114 lone 6 100 - 6 - 3879/1.8=1 QD2 LEU 86 - HG3 GLU 414 lone 6 90 - 7 - 3879/1.8=1 QG2 VAL 77 - HG3 GLU 414 lone 6 83 - 7 - 3879/1.8=1 QD2 LEU 86 - HG3 GLU 114 lone 5 90 - 6 - 3879/1.8=1 QG2 VAL 77 - HG3 GLU 114 lone 5 83 - 6 - 3879/1.8=1 HB3 LEU 96 - QG GLU 354 lone 5 92 - 5 - HB3 LEU 96 - QG GLU 54 lone 4 92 - 5 - QD1 ILE 100 - HG3 GLU 414 lone 4 68 - 6 - QD1 ILE 100 - HG3 GLU 114 lone 4 68 - 6 - QG2 ILE 100 - QG GLU 354 lone 4 98 - 4 - QD1 ILE 100 - QG GLU 54 lone 3 66 - 5 - 3486/8.2=1, 3485/2190=1 QG2 ILE 100 - QG GLU 54 lone 3 98 - 3 - QD1 ILE 100 - QG GLU 354 lone 3 66 - 5 - 3485/2190=1, 3486/2191=1 QD1 LEU 93 - HG3 GLU 414 lone 3 60 - 6 - QD1 LEU 93 - HG3 GLU 114 lone 3 60 - 5 - QD2 LEU 118 - QG GLU 354 lone 3 97 - 3 - QD2 LEU 118 - QG GLU 54 lone 3 97 - 3 - QD1 LEU 118 - QG GLU 54 lone 1 66 - 2 - QD1 LEU 118 - QG GLU 354 lone 1 66 - 2 - QG1 VAL 88 - QG GLU 354 lone 1 99 - 1 - QG1 VAL 88 - QG GLU 54 lone 1 99 - 1 - QG1 VAL 77 - QG GLU 354 lone 1 99 - 1 - QG1 VAL 77 - QG GLU 54 lone 1 99 - 1 - QD2 LEU 86 - QG GLU 54 lone 1 89 - 1 - QD2 LEU 86 - QG GLU 354 lone 1 89 - 1 - ?HB3 LEU 73 - QG GLU 354 lone 1 99 - 1 - ?HB3 LEU 73 - QG GLU 54 lone 1 99 - 1 - QD1 LEU 93 - QG GLU 54 lone 1 58 - 1 - QD1 LEU 93 - QG GLU 354 lone 1 58 - 1 - QG2 VAL 77 - QG GLU 354 lone 1 81 - 1 - QG2 VAL 77 - QG GLU 54 lone 1 81 - 1 - Peak 3877 from c13no.peaks (2.39, 2.27, 37.01 ppm; 2.49 A): 1 out of 40 assignments used, quality = 1.00: HG2 GLU 114 + HG3 GLU 114 OK 100 100 - 100 - 1.8=100 HG2 GLU 114 - HG3 GLU 414 OK 23 100 - 23 - 3878=6, 2.5/510=3, 512/2.5=3, 1444/4.1=2...(12) HB2 PRO 58 - HG3 GLU 414 OK 12 100 - 12 - 512/2.5=2 HB2 PRO 58 - HG3 GLU 114 OK 12 100 - 12 - 512/2.5=2 HB2 PRO 58 - QG GLU 54 lone 7 99 - 7 - HB2 PRO 58 - QG GLU 354 lone 7 99 - 7 - HG2 GLU 85 - HG3 GLU 414 lone 4 100 - 4 - HG2 GLU 85 - HG3 GLU 114 lone 4 100 - 4 - HG2 GLU 60 - HG3 GLU 414 lone 3 96 - 3 - HG2 GLU 60 - HG3 GLU 114 lone 3 96 - 3 - 2243/4.8=1 HG2 GLU 76 - HG3 GLU 414 lone 2 99 - 2 - HG2 GLU 76 - HG3 GLU 114 lone 2 99 - 2 - HB2 PRO 98 - QG GLU 354 lone 2 99 - 2 - HB2 PRO 98 - QG GLU 54 lone 2 99 - 2 - HG2 GLU 67 - HG3 GLU 414 lone 2 83 - 2 - HG2 GLU 114 - QG GLU 354 lone 2 99 - 2 - HG2 GLU 67 - HG3 GLU 114 lone 2 83 - 2 - QG GLN 105 - HG3 GLU 414 lone 2 99 - 2 - HG2 GLU 114 - QG GLU 54 lone 2 99 - 2 - QG GLN 105 - HG3 GLU 114 lone 2 99 - 2 - HB2 PRO 98 - HG3 GLU 414 lone 1 100 - 1 - HB2 PRO 98 - HG3 GLU 114 lone 1 100 - 1 - HG2 GLU 81 - HG3 GLU 414 lone 1 76 - 2 - HG2 GLU 60 - QG GLU 54 lone 1 94 - 1 - HG2 GLU 81 - HG3 GLU 114 lone 1 76 - 1 - HG2 GLU 60 - QG GLU 354 lone 1 94 - 1 - HG2 GLN 101 - HG3 GLU 414 lone 1 83 - 1 - HG2 GLN 101 - HG3 GLU 114 lone 1 83 - 1 - HG2 GLU 81 - QG GLU 354 lone 1 74 - 1 - HG2 GLU 81 - QG GLU 54 lone 1 74 - 1 - HG2 GLU 76 - QG GLU 54 lone 0 98 - 0 - HG2 GLU 76 - QG GLU 354 lone 0 98 - 0 - HG2 GLU 67 - QG GLU 354 lone 0 81 - 0 - HG2 GLU 85 - QG GLU 354 lone 0 99 - 0 - HG2 GLU 85 - QG GLU 54 lone 0 99 - 0 - HG2 GLU 67 - QG GLU 54 lone 0 81 - 0 - QG GLN 105 - QG GLU 54 lone 0 98 - 0 - QG GLN 105 - QG GLU 354 lone 0 98 - 0 - HG2 GLN 101 - QG GLU 354 lone 0 81 - 0 - HG2 GLN 101 - QG GLU 54 lone 0 81 - 0 - Peak 3878 from c13no.peaks (2.27, 2.39, 37.01 ppm; 2.40 A): 1 out of 26 assignments used, quality = 1.00: HG3 GLU 114 + HG2 GLU 114 OK 100 100 - 100 - 1.8=100 HG3 GLU 114 - HG2 GLU 414 OK 21 100 - 21 - 3877=5, 510/2.5=2, 2.5/512=2, 4.2/1444=2...(12) HG2 PRO 58 - HG2 GLU 414 OK 10 97 - 11 - 2.3/1444=2, 510/2.5=1, 2.3/124=1 HG2 PRO 58 - HG2 GLU 114 OK 10 97 - 10 - 2.3/1444=2, 510/2.5=1 HG3 GLU 85 - HG2 GLU 414 lone 4 96 - 5 - HG3 GLU 85 - HG2 GLU 114 lone 4 96 - 5 - HG3 GLU 76 - HG2 GLU 414 lone 2 95 - 2 - HG3 GLU 76 - HG2 GLU 114 lone 2 95 - 2 - HG2 PRO 40 - HG2 GLU 414 lone 2 100 - 2 - HG2 PRO 40 - HG2 GLU 114 lone 2 100 - 2 - HG3 GLU 67 - HG2 GLU 414 lone 2 89 - 2 - HG3 GLU 67 - HG2 GLU 114 lone 2 89 - 2 - QB GLN 107 - HG2 GLU 414 lone 2 63 - 3 - QB GLN 107 - HG2 GLU 114 lone 2 63 - 3 - QG GLU 54 - HG2 GLU 414 lone 2 99 - 2 - QG GLU 54 - HG2 GLU 114 lone 2 99 - 2 - HB2 LEU 89 - HG2 GLU 414 lone 2 100 - 2 - HB2 LEU 89 - HG2 GLU 114 lone 2 100 - 2 - HB VAL 119 - HG2 GLU 414 lone 1 100 - 1 - HB VAL 119 - HG2 GLU 114 lone 1 100 - 1 - HG2 PRO 97 - HG2 GLU 414 lone 1 95 - 1 - HG2 PRO 97 - HG2 GLU 114 lone 1 95 - 1 - HB2 GLN 64 - HG2 GLU 414 lone 1 96 - 1 - HB2 GLN 64 - HG2 GLU 114 lone 1 96 - 1 - HB2 PRO 38 - HG2 GLU 414 lone 1 100 - 1 - HB2 PRO 38 - HG2 GLU 114 lone 1 100 - 1 - Peak 3879 from c13no.peaks (0.90, 2.39, 37.01 ppm; 3.84 A): 8 out of 22 assignments used, quality = 0.71: QD2 LEU 118 + HG2 GLU 114 OK 21 98 - 22 - 3876/1.8=3, 3880/2.5=3, 3917/5.2=2, 4.8/3869=2...(9) QD2 LEU 118 + HG2 GLU 414 OK 21 98 - 22 - 3876/1.8=3, 3880/2.5=3, 3917/5.0=2, 4.8/3869=2...(8) QG1 VAL 88 + HG2 GLU 414 OK 13 100 - 13 - 3880/2.5=2, 3876/1.8=2, 2779=1, 1278/5.2=1...(6) QG1 VAL 88 + HG2 GLU 114 OK 12 100 - 12 - 3880/2.5=2, 3876/1.8=2, 2779=1, 1278/4.8=1 QD1 LEU 118 + HG2 GLU 114 OK 12 68 - 17 - ~3876=2, 4.8/3869=2, 3876/1.8=2, ~3880=2...(9) QD1 LEU 118 + HG2 GLU 414 OK 11 68 - 17 - ~3876=2, 3876/1.8=2, 4.8/3869=2, ~3880=2...(7) ?HB3 LEU 73 + HG2 GLU 414 OK 11 100 - 11 - 3876/1.8=2, 3880/2.5=2, 1278/5.2=1, 3882/4.1=1 ?HB3 LEU 73 + HG2 GLU 114 OK 10 100 - 10 - 3876/1.8=2, 3880/2.5=2, 1278/4.8=1 HB3 LEU 96 - HG2 GLU 414 poor 10 93 - 11 - 3876/1.8=1, 3880/2.5=1 QG2 ILE 100 - HG2 GLU 414 lone 10 99 - 10 - 3876/1.8=1, 3880/2.5=1 HB3 LEU 96 - HG2 GLU 114 poor 10 93 - 10 - 3876/1.8=1, 3880/2.5=1 QG2 ILE 100 - HG2 GLU 114 lone 9 99 - 9 - 3876/1.8=1, 3880/2.5=1 QG1 VAL 77 - HG2 GLU 414 lone 9 100 - 9 - 3876/1.8=1 QG1 VAL 77 - HG2 GLU 114 lone 9 100 - 8 - 3876/1.8=1 QD2 LEU 86 - HG2 GLU 414 lone 7 90 - 8 - 3876/1.8=1 QD2 LEU 86 - HG2 GLU 114 lone 7 90 - 8 - QG2 VAL 77 - HG2 GLU 414 lone 7 83 - 8 - 3876/1.8=1 QG2 VAL 77 - HG2 GLU 114 lone 7 83 - 8 - QD1 LEU 93 - HG2 GLU 414 lone 5 60 - 7 - 2.1/3269=1, 3273=1 QD1 LEU 93 - HG2 GLU 114 lone 4 60 - 7 - 2.1/3269=1, 3273=1 QD1 ILE 100 - HG2 GLU 414 lone 4 68 - 6 - QD1 ILE 100 - HG2 GLU 114 lone 4 68 - 6 - Peak 3880 from c13no.peaks (0.90, 2.11, 30.97 ppm; 4.25 A): 7 out of 22 assignments used, quality = 0.90: QD2 LEU 118 + QB GLU 114 OK 39 98 - 40 - 3917/4.0=4, 3879/2.5=4, 3876/2.5=3, 3916/3.4=3...(18) QD2 LEU 118 + QB GLU 414 OK 39 98 - 40 - 3917/3.9=4, 3879/2.5=4, 3876/2.5=3, 3916/3.4=3...(18) QG1 VAL 88 + QB GLU 414 OK 28 100 - 28 - ~3881=5, 3879/2.5=2, 1278/3.4=2, 3876/2.5=2...(11) QG1 VAL 88 + QB GLU 114 OK 26 100 - 26 - ~3881=4, 3879/2.5=2, 1278/3.4=2, 3876/2.5=2...(11) QD1 LEU 118 + QB GLU 114 OK 23 68 - 34 - 4.8/3858=3, 1286/4.0=2, ~3879=2, 2.1/3932=2...(18) QD1 LEU 118 + QB GLU 414 OK 23 68 - 34 - 4.8/3858=3, 1286/3.9=2, ~3879=2, 2.1/3932=2...(18) ?HB3 LEU 73 + QB GLU 414 OK 18 100 - 18 - 3879/2.5=3, 3876/2.5=2, 1278/3.4=2, 3882/2.5=2...(6) QG2 ILE 100 - QB GLU 414 OK 18 99 - 18 - 3879/2.5=2, 3876/2.5=1, 1278/3.4=1, 1681/4.7=1...(6) QG2 ILE 100 - QB GLU 114 OK 17 99 - 17 - 3879/2.5=2, 3876/2.5=1, 1278/3.4=1, 1676/4.0=1 ?HB3 LEU 73 - QB GLU 114 OK 16 100 - 16 - 3879/2.5=2, 3876/2.5=2, 1278/3.4=2, 3882/2.5=2...(6) HB3 LEU 96 - QB GLU 414 OK 15 93 - 16 - 3879/2.5=2, 3876/2.5=1, 1286/3.9=1, 1681/4.7=1 HB3 LEU 96 - QB GLU 114 OK 15 93 - 16 - 3879/2.5=2, 3876/2.5=1, 1286/4.0=1 QD2 LEU 86 - QB GLU 414 OK 13 90 - 14 - 1278/3.4=1, 3879/2.5=1, 3876/2.5=1, 3882/2.5=1 QG1 VAL 77 - QB GLU 414 OK 12 100 - 12 - 3879/2.5=2, 3876/2.5=1 QD2 LEU 86 - QB GLU 114 OK 12 90 - 13 - 1278/3.4=1, 3879/2.5=1 QG1 VAL 77 - QB GLU 114 OK 12 100 - 11 - 3879/2.5=2, 3876/2.5=1 QG2 VAL 77 - QB GLU 414 poor 10 83 - 12 - 3879/2.5=1, 3876/2.5=1, ~3879=1 QG2 VAL 77 - QB GLU 114 poor 9 83 - 11 - 3879/2.5=1 QD1 ILE 100 - QB GLU 414 poor 8 68 - 11 - QD1 ILE 100 - QB GLU 114 poor 7 68 - 11 - QD1 LEU 93 - QB GLU 414 poor 7 60 - 11 - 3287/2.5=2, ~3288=1, 3299/3.9=1, 3273/2.5=1 QD1 LEU 93 - QB GLU 114 poor 6 60 - 11 - 3287/2.5=1, ~3288=1, 3299/4.0=1 Peak 3881 from c13no.peaks (1.10, 4.09, 59.29 ppm; 4.19 A): 6 out of 12 assignments used, quality = 0.63: QG2 VAL 88 + HA GLU 414 OK 23 98 - 23 - 3151=4, 3149/8.7=3, 2.1/3882=3, 3.9/3875=2...(10) QG2 VAL 88 + HA GLU 114 OK 17 98 - 18 - 3151=3, 2.1/3882=2, 3844/5.4=2, 3.9/3875=2...(8) QG1 VAL 119 + HA GLU 414 OK 14 98 - 15 - 3883/5.4=2, 2.1/1760=2, 3883/8.1=1, 6.6/3872=1 QG1 VAL 119 + HA GLU 114 OK 14 98 - 14 - 3883/5.4=2, 2.1/1760=2, 3883/8.1=1, 6.6/3872=1 QG1 VAL 119 + HA TYR 352 OK 11 65 - 17 - 3975/5.7=7, 2.1/1760=3, ~3957=3 QG1 VAL 119 + HA TYR 52 OK 11 65 - 17 - 3975/5.7=7, 2.1/1760=3, ~3957=3 ?HB3 LEU 73 - HA GLU 414 lone 3 99 - 3 - ?HB3 LEU 73 - HA GLU 114 lone 2 99 - 2 - QG2 VAL 88 - HA TYR 352 lone 2 65 - 3 - QG2 VAL 88 - HA TYR 52 lone 2 65 - 3 - ?HB3 LEU 73 - HA TYR 352 lone 1 66 - 1 - ?HB3 LEU 73 - HA TYR 52 lone 1 66 - 1 - Peak 3882 from c13no.peaks (0.89, 4.09, 59.29 ppm; 4.03 A): 14 out of 44 assignments used, quality = 0.88: QG1 VAL 88 + HA GLU 414 OK 20 83 - 24 - 2.1/3881=8, 1278/3.0=2, 3.9/3875=2, 4.3/3874=2...(8) QD2 LEU 118 + HA GLU 114 OK 18 63 - 28 - 3917/3.6=3, 1278/3.0=2, 3880/2.5=2, 1681/5.0=2...(14) QD2 LEU 118 + HA GLU 414 OK 17 63 - 28 - 3917/3.6=2, 1278/3.0=2, 3880/2.5=2, 1681/5.0=2...(13) QG1 VAL 88 + HA GLU 114 OK 17 83 - 21 - 2.1/3881=6, 1278/3.0=2, 3.9/3875=2, 4.3/3874=1...(7) QD1 ILE 100 + HA TYR 52 OK 14 66 - 22 - 3486/3.7=12, 3485/5.7=7, 3486/41=1, 3485/48=1 QD1 ILE 100 + HA TYR 352 OK 14 66 - 21 - 3486/3.7=12, 3485/5.7=7, 3486/41=1, 3485/48=1 ?HB3 LEU 73 + HA GLU 414 OK 14 100 - 14 - 1278/3.0=2, 3880/2.5=2, 3879/4.1=1, 1681/5.0=1...(7) QG2 ILE 100 + HA GLU 414 OK 13 95 - 14 - 1278/3.0=1, 3880/2.5=1 QD2 LEU 86 + HA GLU 414 OK 13 100 - 13 - 8.0/3881=1, 1278/3.0=1 QG2 ILE 100 + HA GLU 114 OK 12 95 - 13 - 1278/3.0=1 ?HB3 LEU 73 + HA GLU 114 OK 12 100 - 12 - 1278/3.0=2, 3880/2.5=1, 1681/5.0=1, 3879/4.2=1...(7) QD1 LEU 122 + HA GLU 414 OK 12 87 - 14 - 3996/3.6=6, ~3989=1 QD1 LEU 122 + HA GLU 114 OK 11 87 - 13 - 3996/3.6=6, ~3989=1 QD2 LEU 86 + HA GLU 114 OK 11 100 - 11 - 1278/3.0=1, 8.0/3881=1 QD1 ILE 100 - HA GLU 414 lone 9 99 - 9 - QD1 ILE 100 - HA GLU 114 lone 8 99 - 8 - QG2 VAL 77 - HA GLU 414 lone 7 100 - 7 - QG1 VAL 77 - HA GLU 414 lone 7 90 - 7 - QQG VAL 104 - HA GLU 414 lone 7 92 - 7 - QD2 LEU 122 - HA GLU 414 lone 7 85 - 8 - ~3989=1, 3992/3.0=1 QG2 VAL 77 - HA GLU 114 lone 6 100 - 6 - QD2 LEU 122 - HA GLU 114 lone 6 85 - 7 - ~3989=1, 3992/3.0=1 QQG VAL 104 - HA GLU 114 lone 6 92 - 7 - QG1 VAL 77 - HA GLU 114 lone 6 90 - 7 - QG2 ILE 100 - HA TYR 52 lone 5 60 - 8 - 249/3.7=3, 237/5.7=2 QG2 ILE 100 - HA TYR 352 lone 4 60 - 7 - 249/3.7=3, 237/5.7=2 QD2 LEU 118 - HA TYR 352 lone 2 36 - 6 - 6.3/3881=1 QD2 LEU 118 - HA TYR 52 lone 2 36 - 6 - 6.3/3881=1 QQG VAL 104 - HA TYR 352 lone 2 58 - 3 - QG2 VAL 77 - HA TYR 52 lone 2 69 - 2 - QQG VAL 104 - HA TYR 52 lone 2 58 - 3 - QG2 VAL 77 - HA TYR 352 lone 2 69 - 2 - QG1 VAL 88 - HA TYR 52 lone 1 50 - 3 - QG1 VAL 77 - HA TYR 52 lone 1 56 - 2 - QG1 VAL 88 - HA TYR 352 lone 1 50 - 3 - QD1 LEU 122 - HA TYR 352 lone 1 53 - 2 - QD1 LEU 122 - HA TYR 52 lone 1 53 - 2 - QG1 VAL 77 - HA TYR 352 lone 1 56 - 2 - QD2 LEU 122 - HA TYR 352 lone 1 52 - 2 - QD2 LEU 122 - HA TYR 52 lone 1 52 - 2 - QD2 LEU 86 - HA TYR 52 lone 1 68 - 1 - QD2 LEU 86 - HA TYR 352 lone 1 68 - 1 - ?HB3 LEU 73 - HA TYR 52 lone 1 68 - 1 - ?HB3 LEU 73 - HA TYR 352 lone 1 68 - 1 - Peak 3883 from c13no.peaks (1.10, 3.92, 55.56 ppm; 3.73 A): 8 out of 12 assignments used, quality = 0.85: QG1 VAL 119 + HA ALA 416 OK 32 98 - 33 - 3959=6, 2.1/3960=4, 1298/3.6=4, 2.1/1759=3...(10) QG1 VAL 119 + HA ALA 116 OK 32 98 - 33 - 3959=7, 1298/3.6=4, 2.1/3960=4, 2.1/1759=3...(10) QG1 VAL 119 + HA ALA 115 OK 22 92 - 24 - 3959=4, 2.1/3960=2, 3959/5.4=2, 4.0/584=2...(10) QG1 VAL 119 + HA ALA 415 OK 21 92 - 23 - 3959=4, 2.1/3960=2, 3959/5.3=2, 3881/5.4=2...(9) QG2 VAL 88 + HA ALA 415 OK 15 92 - 16 - 3881/5.4=3, 2.1/3884=2, ~1681=2, 1298/7.1=2...(6) QG2 VAL 88 + HA ALA 416 OK 15 98 - 15 - 1298/3.6=4, 2.1/3884=1, 3881/8.1=1 QG2 VAL 88 + HA ALA 115 OK 14 92 - 15 - 3881/5.4=2, 2.1/3884=2, ~1681=2, 1298/6.9=2 QG2 VAL 88 + HA ALA 116 OK 14 98 - 14 - 1298/3.6=4, 2.1/3884=1 ?HB3 LEU 73 - HA ALA 416 lone 3 99 - 3 - ?HB3 LEU 73 - HA ALA 116 lone 2 99 - 2 - ?HB3 LEU 73 - HA ALA 415 lone 2 93 - 2 - ?HB3 LEU 73 - HA ALA 115 lone 2 93 - 2 - Peak 3884 from c13no.peaks (0.90, 3.92, 55.56 ppm; 3.36 A): 12 out of 44 assignments used, quality = 0.90: QD2 LEU 118 + HA ALA 115 OK 27 92 - 30 - 1681/2.1=3, 3917/2.9=3, 2.1/3942=3, 3937=2...(14) QD2 LEU 118 + HA ALA 415 OK 26 92 - 29 - 1681/2.1=3, 3917/2.9=3, 2.1/3942=3, 3937=2...(12) QD2 LEU 118 + HA ALA 116 OK 25 98 - 25 - 8.3=7, 1297/3.6=3, 2.1/3942=2, 887/8.0=2...(9) QD2 LEU 118 + HA ALA 416 OK 23 98 - 24 - 1297/3.6=2, 887/8.2=2, 2.1/3942=2, 890/8.6=2...(12) QD1 LEU 118 + HA ALA 115 OK 16 61 - 26 - 3942=3, ~1681=2, 1286/2.9=2, 4.8/586=2...(12) QD1 LEU 118 + HA ALA 415 OK 15 61 - 25 - 3942=3, ~1681=2, 1286/2.9=2, ~3917=2...(11) QG1 VAL 88 + HA ALA 415 OK 15 95 - 15 - 2.1/3883=2, 1681/2.1=2, 1286/2.9=1 QD1 LEU 118 + HA ALA 116 OK 15 68 - 21 - 8.3=7, 4.8/586=2, 1297/3.6=2, 4.9/584=2...(6) QG1 VAL 88 + HA ALA 115 OK 14 95 - 14 - 2.1/3883=2, 1681/2.1=2, 1286/2.9=1 QD1 LEU 118 + HA ALA 416 OK 13 68 - 19 - 3942=2, 4.9/584=1, 6.3/3883=1, 4.8/586=1...(7) QG1 VAL 88 + HA ALA 416 OK 12 100 - 12 - 2.1/3883=2, 1297/3.6=1, 3166/2.9=1 QG1 VAL 88 + HA ALA 116 OK 11 100 - 11 - 2.1/3883=2, 1297/3.6=1, 3166/3.0=1 HB3 LEU 96 - HA ALA 415 poor 9 86 - 10 - ~1679=3, ~3320=2, 1681/2.1=1 HB3 LEU 96 - HA ALA 115 poor 9 86 - 10 - ~1679=3, ~3320=2, 1681/2.1=1 ?HB3 LEU 73 - HA ALA 415 lone 7 95 - 8 - 1681/2.1=2, 1286/2.9=1 QG2 ILE 100 - HA ALA 415 lone 7 94 - 7 - 1681/2.1=1, 1677/3.6=1 QG2 ILE 100 - HA ALA 416 lone 7 99 - 7 - 1677/2.9=1 ?HB3 LEU 73 - HA ALA 115 lone 7 95 - 7 - 1681/2.1=2, 1286/2.9=1 QG2 ILE 100 - HA ALA 115 lone 7 94 - 7 - 1681/2.1=1, 1677/3.6=1 QG2 ILE 100 - HA ALA 116 lone 6 99 - 6 - 1677/3.0=1 HB3 LEU 96 - HA ALA 416 lone 6 93 - 6 - HB3 LEU 96 - HA ALA 116 lone 5 93 - 6 - QG1 VAL 77 - HA ALA 415 lone 4 95 - 4 - QD2 LEU 86 - HA ALA 415 lone 4 82 - 5 - QG1 VAL 77 - HA ALA 115 lone 4 95 - 4 - QD2 LEU 86 - HA ALA 115 lone 4 82 - 5 - ?HB3 LEU 73 - HA ALA 416 lone 4 100 - 4 - QD1 LEU 93 - HA ALA 415 lone 4 53 - 7 - QD1 LEU 93 - HA ALA 115 lone 3 53 - 7 - ?HB3 LEU 73 - HA ALA 116 lone 3 100 - 3 - QG2 VAL 77 - HA ALA 415 lone 3 75 - 4 - QD2 LEU 86 - HA ALA 416 lone 3 90 - 3 - QG2 VAL 77 - HA ALA 115 lone 3 75 - 4 - QD2 LEU 86 - HA ALA 116 lone 3 90 - 3 - QD1 ILE 100 - HA ALA 415 lone 3 61 - 4 - QD1 ILE 100 - HA ALA 115 lone 3 61 - 4 - QG1 VAL 77 - HA ALA 416 lone 3 100 - 2 - QD1 ILE 100 - HA ALA 416 lone 3 68 - 4 - QD1 ILE 100 - HA ALA 116 lone 2 68 - 4 - QG1 VAL 77 - HA ALA 116 lone 2 100 - 2 - QD1 LEU 93 - HA ALA 416 lone 2 60 - 3 - QG2 VAL 77 - HA ALA 416 lone 2 83 - 2 - QD1 LEU 93 - HA ALA 116 lone 2 60 - 3 - QG2 VAL 77 - HA ALA 116 lone 2 83 - 2 - Peak 3885 from c13no.peaks (0.50, 3.92, 55.56 ppm; 4.63 A): 4 out of 8 assignments used, quality = 0.96: QD1 LEU 62 + HA ALA 416 OK 59 92 - 64 - 1619/2.1=19, 978/2.9=11, ~1618=10, 1299/3.6=10...(14) QD1 LEU 62 + HA ALA 116 OK 59 92 - 64 - 1619/2.1=19, 978/3.0=11, ~1618=10, 1299/3.6=10...(15) QD1 LEU 62 + HA ALA 415 OK 53 84 - 63 - 1288/2.9=12, 1619/5.0=11, 978/3.6=10, ~1678=8...(20) QD1 LEU 62 + HA ALA 115 OK 50 84 - 59 - 1288/2.9=11, 1619/5.0=11, 978/3.6=10, ~1678=7...(17) ?HB3 LEU 73 - HA ALA 415 OK 19 63 - 31 - 1679/2.1=8, 1288/2.9=6, 978/3.6=5, 1619/5.0=4...(9) ?HB3 LEU 73 - HA ALA 416 OK 17 70 - 23 - 1679/5.0=5, 1619/2.1=5, 978/2.9=5, 1299/3.6=4 ?HB3 LEU 73 - HA ALA 115 OK 16 63 - 25 - 1679/2.1=8, 1288/2.9=5, 978/3.6=4, 1619/5.0=4...(6) ?HB3 LEU 73 - HA ALA 116 OK 16 70 - 22 - 1619/2.1=5, 1679/5.0=5, 978/3.0=5, 1299/3.6=4 Peak 3886 from c13no.peaks (0.30, 3.92, 55.56 ppm; 5.29 A): 4 out of 16 assignments used, quality = 0.98: QD2 LEU 62 + HA ALA 416 OK 66 97 - 69 - ~1619=17, 1618/2.1=12, ~978=10, 2.1/3885=9...(15) QD2 LEU 62 + HA ALA 116 OK 66 97 - 68 - ~1619=17, 1618/2.1=12, ~978=10, 2.1/3885=9...(15) QD2 LEU 62 + HA ALA 415 OK 58 89 - 65 - 1678/2.1=12, ~1288=10, 2.1/3885=8, 1618/5.0=8...(20) QD2 LEU 62 + HA ALA 115 OK 54 89 - 61 - 1678/2.1=12, ~1288=10, 1618/5.0=8, 2.1/3885=8...(17) QD1 LEU 73 - HA ALA 415 OK 38 82 - 46 - 1678/2.1=8, ~1679=7, ~1680=5, 1618/5.0=4...(15) QD1 LEU 73 - HA ALA 115 OK 33 82 - 41 - 1678/2.1=7, ~1679=6, ~1680=4, 1618/5.0=4...(12) QD1 LEU 73 - HA ALA 416 OK 32 90 - 35 - 1618/2.1=6, 1678/5.0=5, 977/2.9=4, ~1619=4...(11) QD1 LEU 73 - HA ALA 116 OK 31 90 - 34 - 1618/2.1=6, 1678/5.0=5, 977/3.0=4, ~1619=3...(11) HB3 ARG 44 - HA ALA 415 lone 9 95 - 9 - 1678/2.1=2 HB3 ARG 44 - HA ALA 416 lone 8 100 - 7 - 1678/5.0=1, 977/2.9=1 HB3 ARG 44 - HA ALA 116 lone 7 100 - 7 - 1678/5.0=1, 977/3.0=1 HB3 ARG 44 - HA ALA 115 lone 7 95 - 8 - 1678/2.1=2 ?HB3 LEU 73 - HA ALA 415 lone 0 36 - 1 - ?HB3 LEU 73 - HA ALA 416 lone 0 42 - 1 - ?HB3 LEU 73 - HA ALA 116 lone 0 42 - 1 - ?HB3 LEU 73 - HA ALA 115 lone 0 36 - 1 - Peak 3887 from c13no.peaks (1.76, 3.94, 55.53 ppm; 4.01 A): 6 out of 60 assignments used, quality = 0.96: HG3 PRO 109 + HA ALA 415 OK 50 98 - 51 - ~1686=9, ~3686=8, 1682/2.1=7, ~3674=6...(15) HG3 PRO 109 + HA ALA 115 OK 50 98 - 51 - ~1686=9, ~3686=8, 1682/2.1=7, ~3674=6...(15) HB2 LEU 62 + HA ALA 416 OK 37 94 - 39 - ~1619=8, ~1618=6, 3.1/3885=4, ~978=4...(14) HB2 LEU 62 + HA ALA 116 OK 37 94 - 39 - ~1619=8, ~1618=6, 3.1/3885=4, ~978=4...(14) HB2 LEU 62 + HA ALA 415 OK 34 100 - 34 - ~1288=4, ~1678=4, 1682/2.1=4, 3.1/3885=4...(13) HB2 LEU 62 + HA ALA 115 OK 33 100 - 33 - ~1678=4, ~1288=4, 1682/2.1=4, 3.1/3885=4...(13) HG LEU 89 - HA ALA 415 OK 15 68 - 21 - ~1680=3, ~1287=2, 1682/2.1=2, 2.1/856=2...(10) HG LEU 89 - HA ALA 115 OK 14 68 - 21 - ~1680=2, ~1287=2, 1682/2.1=2, 2.1/856=2...(10) HG LEU 89 - HA ALA 416 OK 13 61 - 22 - 3.0/366=2, 2.1/859=2, 2.1/856=2, 3.0/852=2...(14) HG LEU 89 - HA ALA 116 OK 13 61 - 21 - 3.0/366=2, 2.1/859=2, 2.1/856=2, 3.0/852=2...(13) HG3 PRO 109 - HA ALA 416 lone 8 92 - 9 - 1682/5.0=3, 3698/6.4=2 HG3 PRO 109 - HA ALA 116 lone 8 92 - 9 - 1682/5.0=3, 3698/6.3=2 QB LEU 84 - HA ALA 415 lone 6 100 - 5 - QB LEU 84 - HA ALA 115 lone 5 100 - 5 - HB2 LEU 45 - HA ALA 415 lone 5 100 - 5 - HB2 LEU 45 - HA ALA 115 lone 5 100 - 5 - HB2 LEU 86 - HA ALA 415 lone 4 99 - 4 - HB2 LEU 86 - HA ALA 115 lone 4 99 - 4 - HB2 LEU 45 - HA ALA 416 lone 4 95 - 4 - HB2 LEU 45 - HA ALA 116 lone 4 95 - 4 - HB2 ARG 108 - HA ALA 415 lone 4 99 - 4 - 1682/2.1=2 HB2 ARG 108 - HA ALA 115 lone 4 99 - 4 - 1682/2.1=2 HG2 ARG 70 - HA ALA 415 lone 3 95 - 4 - HG2 ARG 70 - HA ALA 115 lone 3 95 - 4 - QB LEU 84 - HA ALA 416 lone 3 95 - 3 - QB LEU 84 - HA ALA 116 lone 3 95 - 3 - HB2 LEU 86 - HA ALA 416 lone 3 93 - 3 - HB2 LEU 86 - HA ALA 116 lone 3 93 - 3 - HG3 ARG 123 - HA ALA 415 lone 2 100 - 2 - QE MET 83 - HA ALA 415 lone 2 90 - 3 - QE MET 83 - HA ALA 115 lone 2 90 - 3 - HG3 ARG 123 - HA ALA 115 lone 2 100 - 2 - QD LYS 80 - HA ALA 415 lone 2 90 - 2 - QD LYS 80 - HA ALA 115 lone 2 90 - 2 - HG3 ARG 103 - HA ALA 415 lone 2 93 - 2 - HG3 ARG 103 - HA ALA 115 lone 2 93 - 2 - HB2 ARG 108 - HA ALA 416 lone 2 94 - 2 - 1682/5.0=1 HB2 ARG 108 - HA ALA 116 lone 2 94 - 2 - 1682/5.0=1 HG2 ARG 70 - HA ALA 416 lone 2 87 - 2 - HG2 ARG 70 - HA ALA 116 lone 2 87 - 2 - HG3 ARG 123 - HA ALA 416 lone 2 94 - 2 - QE MET 83 - HA ALA 416 lone 2 82 - 2 - HG3 ARG 123 - HA ALA 116 lone 2 94 - 2 - QD LYS 80 - HA ALA 416 lone 2 82 - 2 - QE MET 83 - HA ALA 116 lone 2 82 - 2 - QD LYS 80 - HA ALA 116 lone 2 82 - 2 - QB ARG 48 - HA ALA 416 lone 2 63 - 2 - QB ARG 48 - HA ALA 116 lone 2 63 - 2 - HG2 ARG 78 - HA ALA 416 lone 1 89 - 2 - HG2 ARG 78 - HA ALA 116 lone 1 89 - 2 - HG3 ARG 103 - HA ALA 416 lone 1 86 - 2 - HG3 ARG 103 - HA ALA 116 lone 1 86 - 2 - HG2 ARG 78 - HA ALA 115 lone 1 97 - 1 - HG2 ARG 78 - HA ALA 415 lone 1 97 - 1 - QB ARG 48 - HA ALA 415 lone 1 71 - 1 - QB ARG 48 - HA ALA 115 lone 1 71 - 1 - ?HB3 LEU 73 - HA ALA 415 lone 0 28 - 0 - ?HB3 LEU 73 - HA ALA 115 lone 0 28 - 0 - ?HB3 LEU 73 - HA ALA 416 lone 0 24 - 0 - ?HB3 LEU 73 - HA ALA 116 lone 0 24 - 0 - Peak 3888 from c13no.peaks (1.92, 3.94, 55.53 ppm; 3.81 A): 9 out of 52 assignments used, quality = 0.92: HG LEU 118 + HA ALA 115 OK 29 92 - 32 - 2.1/3942=4, 2.1/3937=3, 3913/2.9=3, 5.0/586=3...(14) HG LEU 118 + HA ALA 415 OK 28 92 - 31 - 2.1/3942=4, 2.1/3937=3, 3913/2.9=3, ~1681=3...(13) HB3 PRO 112 + HA ALA 415 OK 27 97 - 28 - ~3804=4, ~3742=4, 1683/2.1=4, 1283/2.9=3...(11) HB3 GLU 113 + HA ALA 115 OK 26 100 - 26 - 8.9=8, 1683/2.1=4, 1283/2.9=3, 4.6/3895=3...(7) HB3 PRO 112 + HA ALA 115 OK 24 97 - 24 - ~3804=4, ~3742=4, 1683/2.1=3, 1283/2.9=3...(10) HB3 GLU 113 + HA ALA 415 OK 23 100 - 23 - 1683/2.1=3, ~3840=3, 1283/2.9=3, 4.6/3895=2...(10) HB3 GLU 113 + HA ALA 416 OK 22 95 - 24 - ~3842=3, ~3839=3, ~3838=3, ~1623=2...(9) HB3 GLU 113 + HA ALA 116 OK 22 95 - 23 - ~3842=3, ~3839=3, ~3838=3, ~1623=2...(9) HG LEU 118 + HA ALA 416 OK 21 84 - 25 - 1293/3.6=3, 2.1/3942=3, 2.1/3884=2, 3912/6.9=2...(12) HG LEU 118 - HA ALA 116 OK 18 84 - 21 - 1293/3.6=4, 2.1/3942=3, 5.0/586=3, 2.1/3884=3...(8) HB3 PRO 112 - HA ALA 416 OK 18 89 - 20 - ~3805=3, ~1620=2, ~3813=2, ~3811=2...(10) HB3 PRO 112 - HA ALA 116 OK 17 89 - 19 - ~3805=3, ~1620=2, ~3813=2, ~3811=2...(9) HG LEU 122 - HA ALA 415 OK 15 92 - 17 - 3990/2.9=5, ~3996=4, 4003=2, 1683/2.1=1 HG LEU 122 - HA ALA 115 OK 15 92 - 16 - 3990/2.9=5, ~3996=4, 4003=2, 1683/2.1=1 QB ALA 61 - HA ALA 415 OK 12 68 - 17 - 1601/2.1=4, ~893=2, 6.0/3885=2, 1283/2.9=2 QB ALA 61 - HA ALA 115 OK 11 68 - 16 - 1601/2.1=4, ~893=2, 6.0/3885=2, 1283/2.9=2 HG LEU 122 - HA ALA 416 poor 9 84 - 11 - 3990/6.4=2, 3989/6.9=1, 1293/3.6=1, 4017/8.6=1 HG LEU 122 - HA ALA 116 poor 9 84 - 11 - 3990/6.3=2, 3989/6.9=1, 1293/3.6=1, 4004/8.0=1 HB2 LEU 93 - HA ALA 415 lone 8 97 - 8 - HB2 LEU 65 - HA ALA 415 poor 8 65 - 12 - ~1680=2, ~1287=2, 3.1/792=1 HB2 LEU 93 - HA ALA 115 lone 8 97 - 8 - HB2 LEU 65 - HA ALA 115 poor 7 65 - 11 - ~1680=2, ~1287=2, 3.1/792=1 QB ALA 61 - HA ALA 416 poor 7 61 - 12 - 6.0/3885=2, 1601/5.0=2, ~1659=1, 6.0/3886=1 QB ALA 61 - HA ALA 116 poor 7 61 - 12 - 6.0/3885=2, 1601/5.0=2, ~1659=1, 6.0/3886=1 HB2 LEU 65 - HA ALA 416 poor 6 58 - 11 - 3.1/792=1 HB2 LEU 65 - HA ALA 116 poor 6 58 - 10 - 3.1/792=1 HB2 ARG 74 - HA ALA 415 lone 4 100 - 4 - HB2 LEU 93 - HA ALA 416 lone 4 89 - 4 - HB2 LEU 93 - HA ALA 116 lone 4 89 - 4 - HB2 ARG 74 - HA ALA 115 lone 3 100 - 3 - QB ARG 46 - HA ALA 415 lone 3 100 - 3 - HB3 GLU 81 - HA ALA 415 lone 3 83 - 3 - HB3 ARG 103 - HA ALA 415 lone 3 100 - 3 - QB ARG 46 - HA ALA 115 lone 3 100 - 3 - HB2 ARG 74 - HA ALA 416 lone 3 95 - 3 - HB3 ARG 103 - HA ALA 115 lone 3 100 - 3 - HB3 GLU 81 - HA ALA 115 lone 3 83 - 3 - HB2 ARG 74 - HA ALA 116 lone 3 95 - 3 - HB3 ARG 103 - HA ALA 416 lone 2 95 - 3 - HB3 ARG 103 - HA ALA 116 lone 2 95 - 2 - QB ARG 46 - HA ALA 416 lone 2 94 - 2 - QB ARG 46 - HA ALA 116 lone 2 94 - 2 - HB3 GLU 81 - HA ALA 416 lone 2 75 - 3 - HB3 GLU 81 - HA ALA 116 lone 2 75 - 3 - HB3 GLU 125 - HA ALA 416 lone 1 82 - 2 - HB3 GLU 125 - HA ALA 116 lone 1 82 - 2 - HB3 GLU 125 - HA ALA 415 lone 1 90 - 1 - HB3 GLU 125 - HA ALA 115 lone 1 90 - 1 - HB2 ARG 124 - HA ALA 415 lone 1 78 - 1 - HB2 ARG 124 - HA ALA 115 lone 1 78 - 1 - HB2 ARG 124 - HA ALA 416 lone 0 70 - 1 - HB2 ARG 124 - HA ALA 116 lone 0 70 - 1 - Peak 3889 from c13no.peaks (2.09, 3.94, 55.53 ppm; 3.45 A): 7 out of 48 assignments used, quality = 0.93: QB GLU 114 + HA ALA 115 OK 38 76 - 50 - 5.3=27, 3859/2.9=8, ~3870=4, ~3865=3...(12) HG2 PRO 109 + HA ALA 415 OK 36 92 - 39 - ~1686=6, ~3686=5, ~3674=4, ~3671=4...(15) HG2 PRO 109 + HA ALA 115 OK 36 92 - 39 - ~1686=6, ~3686=5, ~3674=4, ~3671=4...(15) HB3 PRO 58 + HA ALA 416 OK 32 82 - 39 - 2138/2.1=8, ~1625=6, ~2132=6, 1.8/2136=5...(13) HB3 PRO 58 + HA ALA 116 OK 32 82 - 38 - 2138/2.1=8, ~1625=6, ~2132=6, 1.8/2136=5...(13) QB GLU 114 + HA ALA 415 OK 26 76 - 35 - 3859/2.9=5, ~3870=3, ~3873=3, 3.4/3895=3...(16) HB2 PRO 112 + HA ALA 415 OK 25 99 - 25 - ~3804=3, ~3742=3, 1519=3, 1282/2.9=2...(10) QB GLN 59 - HA ALA 116 OK 25 77 - 32 - ~1622=4, ~840=3, 1620/2.1=3, 2211/3.0=3...(16) QB GLN 59 - HA ALA 416 OK 24 77 - 31 - ~1622=4, ~840=3, 1620/2.1=3, 2211/2.9=3...(16) HB2 PRO 112 - HA ALA 115 OK 23 99 - 23 - ~3804=3, ~3742=3, 1519=2, 1282/2.9=2...(10) QB GLU 114 - HA ALA 116 OK 17 68 - 25 - 7.7=9, 4.0/3896=3, 3860/3.0=3, ~3874=2...(7) HB2 PRO 112 - HA ALA 416 OK 16 93 - 18 - 1620/2.1=3, ~3805=3, 1519=2, ~3813=1...(7) HB2 PRO 112 - HA ALA 116 OK 16 93 - 17 - 1620/2.1=2, ~3805=2, 1519=2, 976/3.0=1...(7) HB3 PRO 58 - HA ALA 415 OK 16 90 - 17 - 2138/5.0=3, 2176/3.6=2, 1.8/2136=2, ~1281=2 HB3 PRO 58 - HA ALA 115 OK 15 90 - 17 - 2138/5.0=3, 2176/3.6=2, 1.8/2136=2, ~1281=1 QB GLN 59 - HA ALA 115 OK 15 85 - 18 - 2211/3.6=2, ~839=2, 130=2, 1620/5.0=1...(6) QB GLN 59 - HA ALA 415 OK 15 85 - 18 - 2211/3.6=2, ~839=2, 130=2, 1620/5.0=1...(6) QB GLU 114 - HA ALA 416 OK 11 68 - 17 - 4.0/3896=2, 3860/2.9=2, ~3874=2, 3859/6.4=2...(6) HB3 PRO 38 - HA ALA 416 lone 6 89 - 6 - 1.8/8=1 HB3 PRO 38 - HA ALA 116 lone 6 89 - 6 - 1.8/8=1 HG3 PRO 98 - HA ALA 116 lone 5 89 - 5 - HG3 PRO 98 - HA ALA 416 lone 4 89 - 5 - HG2 PRO 109 - HA ALA 416 lone 3 84 - 4 - HG2 PRO 109 - HA ALA 116 lone 3 84 - 4 - HB3 PRO 38 - HA ALA 415 lone 3 97 - 3 - HB3 PRO 38 - HA ALA 115 lone 3 97 - 3 - HG3 PRO 97 - HA ALA 416 lone 3 92 - 3 - HG3 PRO 97 - HA ALA 116 lone 3 92 - 3 - QB GLN 105 - HA ALA 415 lone 3 100 - 3 - HG3 PRO 98 - HA ALA 115 lone 3 97 - 3 - HG3 PRO 98 - HA ALA 415 lone 3 97 - 3 - QB GLN 105 - HA ALA 115 lone 2 100 - 2 - HG3 PRO 97 - HA ALA 415 lone 2 98 - 2 - HG3 PRO 97 - HA ALA 115 lone 2 98 - 2 - QB GLN 105 - HA ALA 416 lone 2 95 - 2 - QB GLN 105 - HA ALA 116 lone 2 95 - 2 - QB PRO 75 - HA ALA 415 lone 2 100 - 2 - QB PRO 75 - HA ALA 416 lone 2 95 - 2 - QB PRO 75 - HA ALA 115 lone 2 100 - 2 - QB PRO 75 - HA ALA 116 lone 2 95 - 2 - HG3 PRO 40 - HA ALA 415 lone 2 83 - 2 - HG3 PRO 40 - HA ALA 115 lone 2 83 - 2 - HG3 PRO 40 - HA ALA 416 lone 2 75 - 2 - HG3 PRO 40 - HA ALA 116 lone 2 75 - 2 - QG PRO 126 - HA ALA 415 lone 1 76 - 1 - QG PRO 126 - HA ALA 115 lone 1 76 - 1 - QG PRO 126 - HA ALA 416 lone 1 68 - 1 - QG PRO 126 - HA ALA 116 lone 1 68 - 1 - Peak 3890 from c13no.peaks (2.26, 3.92, 55.56 ppm; 3.62 A): 7 out of 48 assignments used, quality = 0.94: HG2 PRO 58 + HA ALA 416 OK 40 100 - 41 - ~2132=5, ~2138=5, 2.3/2136=5, 1621/2.1=5...(15) HG2 PRO 58 + HA ALA 116 OK 40 100 - 40 - ~2132=5, ~2138=5, 2.3/2136=5, 1621/2.1=5...(15) HG3 GLU 114 + HA ALA 115 OK 40 92 - 43 - 6.8=15, 3865/2.9=7, ~3870=6, ~3859=5...(11) HG3 GLU 114 + HA ALA 415 OK 28 92 - 31 - 3865/2.9=5, ~3870=4, ~3859=3, ~1281=3...(13) HB VAL 119 + HA ALA 116 OK 27 98 - 27 - 2.1/3883=6, 3960=6, 2.1/1759=3, 4.0/584=3...(8) HB VAL 119 + HA ALA 416 OK 27 98 - 27 - 2.1/3883=6, 3960=5, 2.1/1759=3, 4.5/624=2...(8) HB2 LEU 89 + HA ALA 416 OK 23 100 - 23 - 3189/2.9=2, 1889/3.6=2, 366=2, 1.8/852=2...(9) HB2 LEU 89 - HA ALA 116 OK 22 100 - 22 - 3189/3.0=2, 1889/3.6=2, 366=2, 1.8/852=2...(9) HB2 LEU 89 - HA ALA 415 OK 19 94 - 20 - 3189/3.6=2, 366=2, 1.8/852=1, ~1680=1...(9) HB2 LEU 89 - HA ALA 115 OK 18 94 - 19 - 3189/3.6=2, 366=2, 1.8/852=1, ~1680=1...(8) HB VAL 119 - HA ALA 115 OK 17 92 - 19 - 2.1/3883=4, 3960=3, 4.0/584=2, 2.1/1759=2...(6) HB VAL 119 - HA ALA 415 OK 17 92 - 18 - 2.1/3883=4, 3960=3, 4.0/584=2, 2.1/1759=2...(6) HG2 PRO 58 - HA ALA 415 OK 16 95 - 17 - 2178/3.6=3, 2.3/2136=2, 1621/5.0=2, ~1281=2...(7) HG3 GLU 114 - HA ALA 116 OK 16 98 - 16 - 3865/6.3=3, ~3860=2, 1621/2.1=2, 6.3/515=1 HG2 PRO 58 - HA ALA 115 OK 16 95 - 17 - 2178/3.6=3, 2.3/2136=2, 1621/5.0=2, ~1281=1...(6) HG3 GLU 114 - HA ALA 416 OK 15 98 - 16 - 3865/6.4=2, ~3860=2, 5.2/3896=1, 1621/2.1=1 HB2 PRO 38 - HA ALA 116 lone 8 99 - 8 - 8=2 HB2 PRO 38 - HA ALA 416 lone 8 99 - 8 - 8=2 HG3 GLU 67 - HA ALA 416 lone 5 99 - 5 - HG3 GLU 67 - HA ALA 116 lone 5 99 - 5 - HG3 GLU 85 - HA ALA 415 lone 5 95 - 5 - HG3 GLU 85 - HA ALA 115 lone 5 95 - 5 - HB2 PRO 38 - HA ALA 415 lone 4 94 - 4 - HB2 PRO 38 - HA ALA 115 lone 4 94 - 4 - HG3 GLU 85 - HA ALA 416 lone 4 100 - 4 - HG3 GLU 85 - HA ALA 116 lone 4 100 - 4 - HG3 GLU 67 - HA ALA 415 lone 3 93 - 4 - HB2 GLN 64 - HA ALA 416 lone 3 78 - 4 - HG3 GLU 67 - HA ALA 115 lone 3 93 - 3 - HB2 GLN 64 - HA ALA 116 lone 3 78 - 4 - HB2 GLN 64 - HA ALA 415 lone 3 70 - 4 - HG2 PRO 97 - HA ALA 416 lone 3 76 - 4 - HG2 PRO 40 - HA ALA 416 lone 3 99 - 3 - HG2 PRO 97 - HA ALA 116 lone 3 76 - 4 - HG2 PRO 40 - HA ALA 116 lone 3 99 - 3 - HG2 PRO 40 - HA ALA 415 lone 3 94 - 3 - HB2 GLN 64 - HA ALA 115 lone 3 70 - 4 - HG2 PRO 40 - HA ALA 115 lone 3 94 - 3 - QG GLU 54 - HA ALA 416 lone 2 100 - 2 - QG GLU 54 - HA ALA 116 lone 2 100 - 2 - QG GLU 54 - HA ALA 415 lone 2 95 - 2 - QG GLU 54 - HA ALA 115 lone 2 95 - 2 - HG2 PRO 97 - HA ALA 415 lone 2 68 - 3 - HG2 PRO 97 - HA ALA 115 lone 2 68 - 3 - HG3 GLU 76 - HA ALA 415 lone 1 68 - 1 - HG3 GLU 76 - HA ALA 115 lone 1 68 - 1 - HG3 GLU 76 - HA ALA 416 lone 1 76 - 1 - HG3 GLU 76 - HA ALA 116 lone 1 76 - 1 - Peak 3892 from c13no.peaks (6.90, 3.92, 55.56 ppm; 3.80 A): 6 out of 20 assignments used, quality = 0.95: HE22 GLN 59 + HA ALA 116 OK 41 97 - 42 - 856/2.1=8, ~1658=6, ~850=6, ~1622=4...(15) HZ PHE 92 + HA ALA 416 OK 41 96 - 43 - 176/2.1=8, 117=8, ~1657=7, 2.2/3893=6...(9) HZ PHE 92 + HA ALA 116 OK 40 96 - 42 - 176/2.1=8, 117=7, ~1657=7, 2.2/3893=6...(9) HE22 GLN 59 + HA ALA 416 OK 39 97 - 40 - 856/2.1=8, ~1658=5, ~850=5, ~1622=4...(15) QD PHE 92 + HA ALA 416 OK 35 93 - 38 - ~1657=7, 2.2/3893=6, 1656/2.1=5, ~964=5...(9) QD PHE 92 + HA ALA 116 OK 35 93 - 38 - ~1657=7, 2.2/3893=6, 1656/2.1=5, ~964=5...(9) HZ PHE 92 - HA ALA 415 OK 33 88 - 38 - ~1688=9, 117=7, 178/2.1=7, ~180=5...(7) HZ PHE 92 - HA ALA 115 OK 33 88 - 37 - ~1688=9, 117=7, 178/2.1=7, ~180=5...(7) QD PHE 92 - HA ALA 415 OK 29 86 - 34 - ~1688=9, 145/2.1=8, ~180=5, 2.2/3893=5...(7) QD PHE 92 - HA ALA 115 OK 29 86 - 34 - ~1688=9, 145/2.1=8, ~180=5, 2.2/3893=5...(7) HE22 GLN 59 - HA ALA 115 OK 17 91 - 19 - 856/5.0=4, 1687/2.1=4, 167/3.6=3, 1.7/844=2 HE22 GLN 59 - HA ALA 415 OK 17 91 - 19 - 856/5.0=4, 1687/2.1=4, 965/3.6=3, 1.7/844=1 HE22 GLN 107 - HA ALA 116 lone 5 100 - 5 - HE22 GLN 107 - HA ALA 416 lone 5 100 - 5 - H PHE 50 - HA ALA 416 lone 3 98 - 3 - H PHE 50 - HA ALA 116 lone 3 98 - 3 - HE22 GLN 107 - HA ALA 415 lone 3 95 - 3 - HE22 GLN 107 - HA ALA 115 lone 3 95 - 3 - H PHE 50 - HA ALA 115 lone 2 92 - 2 - H PHE 50 - HA ALA 415 lone 2 92 - 2 - Peak 3893 from c13no.peaks (7.03, 3.92, 55.56 ppm; 4.21 A): 4 out of 12 assignments used, quality = 0.84: QE PHE 92 + HA ALA 416 OK 39 83 - 47 - 1657/2.1=13, 2.2/117=7, ~176=6, 1688/5.0=6...(10) QE PHE 92 + HA ALA 116 OK 38 83 - 46 - 1657/2.1=13, 2.2/117=7, ~176=6, 964/3.0=6...(9) QE PHE 92 + HA ALA 415 OK 36 75 - 48 - 1688/2.1=12, ~1687=7, 1657/5.0=7, 2.2/117=6...(9) QE PHE 92 + HA ALA 115 OK 35 75 - 47 - 1688/2.1=12, ~1687=7, 1657/5.0=7, 2.2/117=6...(9) HD2 HIS 51 - HA ALA 416 lone 8 99 - 8 - 1657/2.1=2, 67/5.4=2 QD PHE 50 - HA ALA 116 lone 8 100 - 8 - 1657/2.1=2 HD2 HIS 51 - HA ALA 116 lone 8 99 - 8 - 1657/2.1=2, 67/5.4=2 QD PHE 50 - HA ALA 416 lone 8 100 - 8 - 1657/2.1=2 QD PHE 50 - HA ALA 115 lone 6 94 - 6 - 1657/5.0=1 QD PHE 50 - HA ALA 415 lone 6 94 - 6 - 1657/5.0=1 HD2 HIS 51 - HA ALA 115 lone 5 92 - 6 - 1657/5.0=1, 1688/2.1=1 HD2 HIS 51 - HA ALA 415 lone 5 92 - 6 - 1657/5.0=1, 1688/2.1=1 Peak 3894 from c13no.peaks (8.51, 3.92, 55.56 ppm; 3.57 A): 2 out of 24 assignments used, quality = 1.00: H ALA 116 + HA ALA 116 OK 100 100 - 100 - 3.0=100 H ALA 116 + HA ALA 115 OK 95 95 - 100 - 3.6=100 H ALA 116 - HA ALA 416 OK 39 100 - 40 - 981/2.1=7, 533/3.6=6, 2.9/519=4, 966=3...(15) H ALA 116 - HA ALA 415 OK 39 95 - 41 - 982/2.1=7, 565/2.9=7, 2.9/519=4, 966=4...(15) H GLN 59 - HA ALA 416 OK 25 89 - 29 - 840/2.1=7, 4.1/2136=3, 533/3.6=2, 839/5.0=2...(11) H GLN 59 - HA ALA 116 OK 25 89 - 28 - 840/2.1=7, 4.1/2136=3, 533/3.6=2, 839/5.0=2...(11) H LEU 89 - HA ALA 416 OK 18 100 - 18 - 533/3.6=2, 1662/2.1=2, 4.3/3883=2, 451=1...(6) H LEU 89 - HA ALA 415 OK 18 95 - 19 - 565/2.9=2, 1691/2.1=2, 451=2, 4.3/3883=2 H GLN 59 - HA ALA 415 OK 18 81 - 22 - 840/5.0=4, 1691/2.1=3, 565/2.9=3, 4.1/2136=2...(6) H LEU 89 - HA ALA 116 OK 18 100 - 18 - 533/3.6=2, 1662/2.1=2, 4.3/3883=1, 451=1 H LEU 89 - HA ALA 115 OK 17 95 - 18 - 565/2.9=2, 1691/2.1=2, 451=2, 4.3/3883=1 H GLN 59 - HA ALA 115 OK 17 81 - 21 - 840/5.0=4, 1691/2.1=3, 565/2.9=2, 4.1/2136=2...(6) H LEU 68 - HA ALA 416 lone 8 99 - 8 - 1662/2.1=1, 533/3.6=1 H LEU 68 - HA ALA 116 lone 8 99 - 8 - 1662/2.1=1, 533/3.6=1 H LEU 68 - HA ALA 415 lone 7 94 - 8 - 565/2.9=1, 1691/2.1=1 H LEU 68 - HA ALA 115 lone 7 94 - 7 - 565/2.9=1, 1691/2.1=1 H GLN 101 - HA ALA 416 lone 5 97 - 5 - H GLN 101 - HA ALA 415 lone 5 91 - 5 - 1691/2.1=1 H GLN 101 - HA ALA 116 lone 5 97 - 5 - H GLN 101 - HA ALA 115 lone 5 91 - 5 - 1691/2.1=1 H GLY 127 - HA ALA 415 lone 2 81 - 2 - H GLY 127 - HA ALA 115 lone 2 81 - 2 - H GLY 127 - HA ALA 416 lone 1 89 - 1 - H GLY 127 - HA ALA 116 lone 1 89 - 1 - Peak 3895 from c13no.peaks (7.82, 3.94, 55.53 ppm; 3.94 A): 5 out of 16 assignments used, quality = 0.95: H GLU 114 + HA ALA 115 OK 52 99 - 53 - 6.5=23, 534/2.9=11, 1689/2.1=10, ~3859=5...(13) H LEU 118 + HA ALA 116 OK 45 89 - 50 - 6.9=19, 574/3.6=13, 1304/5.0=11, 1689/5.0=3...(12) H GLU 114 + HA ALA 415 OK 44 99 - 45 - 534/2.9=9, 1689/2.1=8, 570/5.4=4, 3858/5.4=4...(18) H LEU 118 + HA ALA 115 OK 42 97 - 43 - 586=8, 534/2.9=6, 1689/2.1=6, 1304/6.6=6...(16) H LEU 118 + HA ALA 415 OK 36 97 - 37 - 586=6, 534/2.9=6, 1689/2.1=5, 4.8/3942=2...(16) H LEU 118 - HA ALA 416 OK 33 89 - 37 - 574/3.6=7, 586=5, 1304/5.0=4, 4.6/584=3...(14) H GLU 114 - HA ALA 416 OK 25 93 - 27 - 574/3.6=4, 1689/5.0=4, 534/6.4=3, 4.6/3896=2...(9) H GLU 114 - HA ALA 116 OK 24 93 - 25 - 574/3.6=5, 1689/5.0=5, 534/6.3=3, ~3874=3...(7) H GLN 82 - HA ALA 415 poor 8 65 - 12 - 534/2.9=2, 341=1, 1057/6.9=1 H GLN 82 - HA ALA 115 poor 7 65 - 11 - 534/2.9=2, 341=1, 1057/6.8=1 H ARG 123 - HA ALA 415 lone 4 87 - 5 - H ARG 123 - HA ALA 115 lone 4 87 - 4 - H GLN 82 - HA ALA 416 lone 4 58 - 6 - H GLN 82 - HA ALA 116 lone 4 58 - 6 - 574/3.6=1 H ARG 123 - HA ALA 416 lone 2 79 - 2 - H ARG 123 - HA ALA 116 lone 2 79 - 2 - Peak 3896 from c13no.peaks (7.96, 3.94, 55.53 ppm; 3.57 A): 3 out of 24 assignments used, quality = 0.99: H ALA 115 + HA ALA 115 OK 98 98 - 100 - 2.9=100 H ALA 115 + HA ALA 116 OK 50 92 - 55 - 6.3=18, 1285/2.1=11, 565/3.0=10, 1284/5.0=9...(13) H ALA 115 + HA ALA 415 OK 46 98 - 47 - 1284/2.1=9, 569=6, 565/3.6=6, 2.9/515=4...(20) H ALA 115 - HA ALA 416 OK 36 92 - 40 - 1285/2.1=7, 565/2.9=7, 1690/5.0=4, 569=4...(15) H GLY 121 - HA ALA 416 OK 12 91 - 13 - 1320/5.0=2, 4.7/624=2, 6.6/3883=1, 619/8.2=1 H GLY 121 - HA ALA 116 OK 12 91 - 13 - 1320/5.0=2, 4.7/624=2, 6.6/3883=1, 619/8.0=1 H GLY 121 - HA ALA 115 poor 10 97 - 10 - 1320/6.6=2, 4.7/624=1, 1690/2.1=1 H GLY 121 - HA ALA 415 poor 10 97 - 10 - 1320/7.1=1, 4.7/624=1, 1690/2.1=1 H VAL 104 - HA ALA 415 lone 4 97 - 5 - 1690/2.1=1 H GLU 41 - HA ALA 415 lone 4 99 - 4 - H VAL 104 - HA ALA 115 lone 4 97 - 4 - 1690/2.1=1 H ARG 70 - HA ALA 415 lone 4 99 - 4 - H GLU 41 - HA ALA 115 lone 4 99 - 4 - H ARG 70 - HA ALA 115 lone 4 99 - 4 - H ARG 70 - HA ALA 416 lone 4 94 - 4 - H GLY 128 - HA ALA 415 lone 4 90 - 4 - H ARG 70 - HA ALA 116 lone 4 94 - 4 - H VAL 104 - HA ALA 416 lone 4 91 - 4 - H VAL 104 - HA ALA 116 lone 3 91 - 4 - H GLY 128 - HA ALA 115 lone 3 90 - 4 - H GLU 41 - HA ALA 416 lone 2 93 - 2 - H GLU 41 - HA ALA 116 lone 2 93 - 2 - H GLY 128 - HA ALA 416 lone 2 82 - 2 - H GLY 128 - HA ALA 116 lone 2 82 - 2 - Peak 3897 from c13no.peaks (1.26, 4.24, 55.12 ppm; 4.14 A): 2 out of 20 assignments used, quality = 0.95: QB ALA 116 + HA ALA 117 OK 92 96 - 96 - 4.3=92, 1294/2.9=22, 1662/6.3=6, ~1693=5...(10) QB ALA 116 + HA ALA 417 OK 42 96 - 45 - 1294/2.9=12, 3.7/3902=7, 1624=7, 4.7/523=4...(13) QG2 THR 56 - HA GLU 353 OK 37 70 - 53 - ~2101=6, 2.1/112=5, 1766/3.4=5, ~2120=5...(23) QG2 THR 56 - HA GLU 53 OK 37 70 - 52 - ~2101=6, 2.1/112=5, 1766/3.3=5, ~2120=5...(23) HB2 LEU 73 - HA ALA 417 lone 10 100 - 10 - 1294/2.9=2, ~1299=2, 981/6.2=1 HB2 LEU 73 - HA ALA 117 lone 9 100 - 9 - 1294/2.9=2, ~1299=2, 981/6.3=1 HB2 LEU 73 - HA GLU 53 lone 8 98 - 8 - HB2 LEU 73 - HA GLU 353 lone 7 98 - 7 - QB ALA 116 - HA GLU 353 lone 5 93 - 5 - 3.7/3902=2 QB ALA 116 - HA GLU 53 lone 5 93 - 5 - 3.7/3902=2 QG2 THR 56 - HA ALA 417 lone 4 73 - 6 - QG2 THR 56 - HA ALA 117 lone 4 73 - 6 - ?HB3 LEU 73 - HA GLU 353 lone 3 88 - 4 - HG3 GLN 91 - HA GLU 353 lone 3 79 - 4 - 1406/8.8=2 ?HB3 LEU 73 - HA GLU 53 lone 3 88 - 3 - ?HB3 LEU 73 - HA ALA 417 lone 3 92 - 3 - ?HB3 LEU 73 - HA ALA 117 lone 3 92 - 3 - HG3 GLN 91 - HA GLU 53 lone 1 79 - 2 - HG3 GLN 91 - HA ALA 417 lone 1 83 - 1 - HG3 GLN 91 - HA ALA 117 lone 1 83 - 1 - Peak 3898 from c13no.peaks (1.98, 4.24, 55.12 ppm; 3.52 A): 2 out of 56 assignments used, quality = 0.99: HB2 GLU 53 + HA GLU 53 OK 98 98 - 100 - 3.0=100 HB2 GLU 53 + HA GLU 353 OK 60 98 - 61 - 1472=8, 1.8/1473=8, 802/3.0=7, 97/3.4=7...(24) HB2 GLU 53 - HA ALA 417 lone 10 100 - 9 - 1.8/1473=1, 1472=1, 2.5/95=1 HB2 GLU 53 - HA ALA 117 lone 9 100 - 9 - 1.8/1473=1, 1472=1, 2.5/95=1 QB ARG 70 - HA GLU 353 lone 7 98 - 7 - QB ARG 70 - HA GLU 53 lone 7 98 - 7 - QB ARG 70 - HA ALA 417 lone 5 100 - 4 - QB ARG 70 - HA ALA 117 lone 4 100 - 4 - HB3 GLU 60 - HA ALA 417 lone 4 63 - 7 - HB3 GLU 60 - HA ALA 117 lone 4 63 - 7 - HB2 PRO 109 - HA ALA 417 lone 4 93 - 4 - QB GLN 82 - HA ALA 417 lone 4 78 - 5 - 3.3/3903=1, ~3904=1 QB GLN 82 - HA ALA 117 lone 4 78 - 5 - 3.3/3903=1, ~3904=1 HB2 PRO 109 - HA ALA 117 lone 3 93 - 4 - 1684/6.9=1 HB3 GLU 60 - HA GLU 353 lone 3 60 - 5 - HB3 GLU 60 - HA GLU 53 lone 3 60 - 5 - HG LEU 93 - HA ALA 417 lone 2 83 - 3 - HG LEU 93 - HA ALA 117 lone 2 83 - 3 - HB3 PRO 98 - HA GLU 353 lone 2 93 - 2 - HB3 PRO 98 - HA ALA 417 lone 2 96 - 2 - HB3 PRO 98 - HA GLU 53 lone 2 93 - 2 - HB3 PRO 98 - HA ALA 117 lone 2 96 - 2 - QB ARG 123 - HA ALA 417 lone 2 100 - 2 - 4048/3.6=1 QB ARG 123 - HA ALA 117 lone 2 100 - 2 - 4048/3.6=1 QG PRO 75 - HA ALA 417 lone 1 97 - 2 - QG PRO 75 - HA ALA 117 lone 1 97 - 1 - QG PRO 75 - HA GLU 353 lone 1 95 - 1 - HB2 ARG 103 - HA ALA 417 lone 1 85 - 2 - HB2 PRO 109 - HA GLU 353 lone 1 90 - 1 - QG PRO 75 - HA GLU 53 lone 1 95 - 1 - QB GLU 76 - HA ALA 417 lone 1 93 - 1 - HG LEU 93 - HA GLU 353 lone 1 79 - 2 - HB2 PRO 109 - HA GLU 53 lone 1 90 - 1 - HB2 ARG 103 - HA ALA 117 lone 1 85 - 1 - QB GLU 76 - HA ALA 117 lone 1 93 - 1 - HG LEU 93 - HA GLU 53 lone 1 79 - 1 - HB3 PRO 126 - HA GLU 353 lone 1 98 - 1 - QB GLN 82 - HA GLU 353 lone 1 75 - 1 - HB3 PRO 126 - HA GLU 53 lone 1 98 - 1 - QB GLU 76 - HA GLU 353 lone 1 90 - 1 - QB GLN 82 - HA GLU 53 lone 1 75 - 1 - QB GLU 76 - HA GLU 53 lone 1 90 - 1 - QB ARG 123 - HA GLU 353 lone 1 98 - 1 - HB3 PRO 126 - HA ALA 417 lone 1 100 - 1 - QB ARG 123 - HA GLU 53 lone 1 98 - 1 - HB3 PRO 126 - HA ALA 117 lone 1 100 - 1 - HB VAL 104 - HA ALA 117 lone 1 97 - 1 - HB VAL 104 - HA GLU 353 lone 1 94 - 1 - HB VAL 104 - HA GLU 53 lone 1 94 - 1 - HB VAL 104 - HA ALA 417 lone 1 97 - 1 - HB3 GLN 101 - HA ALA 417 lone 1 68 - 1 - HB3 GLN 101 - HA ALA 117 lone 1 68 - 1 - HB2 ARG 103 - HA GLU 353 lone 1 81 - 1 - HB2 ARG 103 - HA GLU 53 lone 1 81 - 1 - HB3 GLN 101 - HA GLU 353 lone 0 65 - 1 - HB3 GLN 101 - HA GLU 53 lone 0 65 - 1 - Peak 3899 from c13no.peaks (2.75, 4.24, 55.12 ppm; 3.69 A): 0 out of 24 assignments used, low quality = 0.37: HB3 ASP 120 - HA ALA 417 OK 21 60 - 36 - 1.8/1492=11, 1485=8, 4.1/625=7, 3901/2.1=5...(6) HB3 ASP 120 - HA ALA 117 OK 21 60 - 35 - 1.8/1492=11, 1485=8, 4.1/625=6, 3901/2.1=5...(8) HD3 ARG 78 - HA GLU 353 poor 7 70 - 10 - ~2834=2, 2810/8.3=1, 3.0/1473=1 HA ARG 44 - HA GLU 353 lone 7 89 - 8 - 1845/3.6=2, 1845/3.0=1 HA ARG 44 - HA GLU 53 lone 7 89 - 8 - 1845/3.6=2, 1845/3.0=1 HD3 ARG 78 - HA GLU 53 lone 6 70 - 9 - ~2834=2, 2810/8.9=1 HB3 ASP 120 - HA GLU 353 lone 5 57 - 8 - 1.8/1492=3, 1485=2, 4.1/625=1 HB3 ASP 120 - HA GLU 53 lone 4 57 - 7 - 1.8/1492=3, 1485=2, 4.1/625=1 HD3 ARG 78 - HA ALA 417 lone 4 73 - 5 - HA ARG 44 - HA ALA 417 lone 4 92 - 4 - QB PRO 40 - HA GLU 353 lone 4 93 - 4 - HB3 TRP 72 - HA ALA 417 lone 4 92 - 4 - HD3 ARG 78 - HA ALA 117 lone 4 73 - 5 - HA ARG 44 - HA ALA 117 lone 4 92 - 4 - QB PRO 40 - HA GLU 53 lone 4 93 - 4 - HB3 TRP 72 - HA ALA 117 lone 3 92 - 4 - HG2 GLN 64 - HA GLU 353 lone 3 75 - 4 - HG2 GLN 64 - HA GLU 53 lone 3 75 - 4 - HG2 GLN 64 - HA ALA 417 lone 3 78 - 3 - QB PRO 40 - HA ALA 417 lone 3 96 - 3 - HG2 GLN 64 - HA ALA 117 lone 3 78 - 3 - QB PRO 40 - HA ALA 117 lone 3 96 - 3 - HB3 TRP 72 - HA GLU 353 lone 2 89 - 2 - HB3 TRP 72 - HA GLU 53 lone 2 89 - 2 - Peak 3900 from c13no.peaks (2.80, 4.24, 55.12 ppm; 3.57 A): 4 out of 12 assignments used, quality = 0.88: QB TYR 52 + HA GLU 53 OK 47 79 - 60 - 5.0=36, ~150=7, ~2088=5, ~799=5...(12) HB2 ASP 120 + HA ALA 417 OK 42 100 - 43 - 1492=14, 1.8/1485=10, 4.1/625=7, 1490/2.1=6...(11) HB2 ASP 120 + HA ALA 117 OK 41 100 - 42 - 1492=13, 1.8/1485=9, 1490/2.1=6, 4.1/625=6...(11) QB TYR 52 + HA GLU 353 OK 35 79 - 44 - 800/3.0=6, ~150=6, ~2088=5, 4.0/798=4...(17) HB2 ASP 120 - HA GLU 353 lone 10 99 - 10 - 1492=3, 1.8/1485=2, 4.1/625=1 HB2 ASP 120 - HA GLU 53 lone 9 99 - 9 - 1492=3, 1.8/1485=2, 4.1/625=1 QB TYR 52 - HA ALA 417 lone 7 83 - 9 - 1289/2.9=2 QB TYR 52 - HA ALA 117 lone 7 83 - 8 - 1289/2.9=2 HB2 ASP 37 - HA ALA 417 lone 1 96 - 1 - HB2 ASP 37 - HA ALA 117 lone 1 96 - 1 - HB2 ASP 37 - HA GLU 353 lone 1 93 - 1 - HB2 ASP 37 - HA GLU 53 lone 1 93 - 1 - Peak 3901 from c13no.peaks (2.74, 1.52, 18.31 ppm; 4.16 A): 6 out of 20 assignments used, quality = 0.84: HB3 ASP 120 + QB ALA 417 OK 35 78 - 46 - 1485/2.1=9, 1487=9, 1.8/1490=9, ~1492=9...(10) HB3 ASP 120 + QB ALA 117 OK 35 78 - 45 - 1487=9, 1485/2.1=9, 1.8/1490=9, ~1492=8...(10) HG2 GLN 64 + QB ALA 363 OK 31 54 - 58 - 907/3.6=9, 895/2.9=6, 1337/2.1=5, 159/5.0=5...(22) HG2 GLN 64 + QB ALA 63 OK 31 54 - 57 - 6.6=25, 907/3.6=9, 159/4.9=6, 895/2.9=5...(14) HA ARG 44 + QB ALA 363 OK 11 61 - 18 - 907/3.6=2, 895/2.9=2, 879/5.7=2, 1151/5.7=1...(6) HA ARG 44 + QB ALA 63 OK 10 61 - 17 - 907/3.6=2, 895/2.9=2, 879/5.8=2, 1151/5.8=1...(7) HA ARG 44 - QB ALA 417 lone 7 99 - 7 - 3899/2.1=1 HA ARG 44 - QB ALA 117 lone 7 99 - 7 - 3899/2.1=1 QB PRO 40 - QB ALA 117 lone 5 100 - 5 - QB PRO 40 - QB ALA 417 lone 5 100 - 5 - HB3 TRP 72 - QB ALA 117 lone 5 78 - 6 - 1307/5.9=1, 3899/2.1=1 HB3 TRP 72 - QB ALA 417 lone 5 78 - 6 - 1307/6.1=1, 3899/2.1=1 HG2 GLN 64 - QB ALA 417 lone 5 92 - 5 - HG2 GLN 64 - QB ALA 117 lone 4 92 - 5 - QB PRO 40 - QB ALA 363 lone 4 63 - 6 - QB PRO 40 - QB ALA 63 lone 3 63 - 5 - HB3 ASP 120 - QB ALA 363 lone 2 43 - 4 - HB3 ASP 120 - QB ALA 63 lone 1 43 - 3 - HB3 TRP 72 - QB ALA 363 lone 1 43 - 3 - HB3 TRP 72 - QB ALA 63 lone 1 43 - 3 - Peak 3902 from c13no.peaks (7.76, 4.24, 55.12 ppm; 3.34 A): 1 out of 20 assignments used, quality = 1.00: H ALA 117 + HA ALA 117 OK 100 100 - 100 - 2.9=100 H ALA 117 - HA ALA 417 OK 41 100 - 42 - 578=9, 1296/2.1=8, 574/3.6=5, 2.9/523=4...(15) H ALA 117 - HA GLU 353 OK 10 98 - 10 - 578=2, 1289/5.2=1, 2.9/523=1 H ALA 117 - HA GLU 53 lone 10 98 - 10 - 578=2, 1289/5.0=1, 2.9/523=1 H ALA 61 - HA GLU 353 lone 5 67 - 7 - 870/6.2=2, ~1672=1 H GLU 90 - HA ALA 417 lone 5 89 - 5 - H ALA 61 - HA GLU 53 lone 5 67 - 7 - 870/6.4=2, ~1672=1 H GLU 90 - HA ALA 117 lone 4 89 - 5 - H ALA 61 - HA ALA 117 lone 4 71 - 5 - 1659/4.3=1 H ALA 61 - HA ALA 417 lone 3 71 - 5 - 1659/5.0=1 H GLY 94 - HA ALA 417 lone 3 97 - 3 - H GLY 94 - HA ALA 117 lone 3 97 - 3 - H VAL 77 - HA ALA 417 lone 1 89 - 2 - H VAL 77 - HA ALA 117 lone 1 89 - 2 - H GLU 90 - HA GLU 353 lone 1 85 - 1 - H VAL 77 - HA GLU 353 lone 1 85 - 1 - H GLU 90 - HA GLU 53 lone 1 85 - 1 - H VAL 77 - HA GLU 53 lone 1 85 - 1 - H GLY 94 - HA GLU 353 lone 1 94 - 1 - H GLY 94 - HA GLU 53 lone 1 94 - 1 - Peak 3903 from c13no.peaks (7.87, 4.24, 55.12 ppm; 3.90 A): 0 out of 20 assignments used, low quality = 0.20: H GLU 85 - HA ALA 417 OK 10 100 - 10 - 3904/2.1=4, 3906/5.7=1, 3908/5.7=1 HE21 GLN 71 - HA ALA 417 OK 10 99 - 11 - 3904/2.1=4, 3906/5.7=2, 3908/5.7=2 H GLU 85 - HA ALA 117 lone 10 100 - 10 - 3904/2.1=4 H ALA 43 - HA GLU 353 poor 9 91 - 10 - 121/3.6=3, 121/3.0=2, ~1655=1 HE21 GLN 71 - HA ALA 117 lone 9 99 - 9 - 3904/2.1=4, 3906/6.6=1, 3908/6.6=1 H ALA 43 - HA ALA 417 lone 9 95 - 10 - 3904/2.1=3, 698/5.7=2, 3906/5.7=2 H ALA 43 - HA GLU 53 lone 9 91 - 10 - 121/3.6=2, 121/3.0=2, ~1655=1 H ALA 42 - HA GLU 353 lone 9 98 - 9 - 579/3.6=3, 579/3.0=2, 701/3.0=1 H ALA 42 - HA GLU 53 lone 9 98 - 9 - 579/3.6=3, 579/3.0=2, 701/3.0=1 H ALA 43 - HA ALA 117 lone 8 95 - 8 - 3904/2.1=3, 3908/6.6=1, 3906/6.6=1 H GLN 82 - HA ALA 417 lone 8 78 - 10 - 3904/2.1=4 H GLN 82 - HA ALA 117 lone 7 78 - 9 - 3904/2.1=4 H ALA 42 - HA ALA 417 lone 6 100 - 6 - 3904/2.1=2, 3908/5.7=1 H ALA 42 - HA ALA 117 lone 5 100 - 5 - 3904/2.1=2 H GLN 82 - HA GLU 353 lone 3 75 - 4 - 343/8.3=2 H GLN 82 - HA GLU 53 lone 3 75 - 4 - 343/8.9=2 H GLU 85 - HA GLU 353 lone 2 99 - 2 - H GLU 85 - HA GLU 53 lone 2 99 - 2 - HE21 GLN 71 - HA GLU 353 lone 1 96 - 1 - HE21 GLN 71 - HA GLU 53 lone 1 96 - 1 - Peak 3904 from c13no.peaks (7.87, 1.52, 18.31 ppm; 2.96 A): 0 out of 20 assignments used, low quality = 0.00: H GLU 85 - QB ALA 117 lone 5 100 - 5 - 3903/2.1=1 H GLU 85 - QB ALA 417 lone 5 100 - 5 - 3903/2.1=2 HE21 GLN 71 - QB ALA 117 lone 5 99 - 5 - 3903/2.1=1 HE21 GLN 71 - QB ALA 417 lone 5 99 - 5 - 3903/2.1=2 H GLN 82 - QB ALA 117 lone 5 78 - 6 - 3903/2.1=1 H GLN 82 - QB ALA 417 lone 4 78 - 6 - 3903/2.1=1 H ALA 43 - QB ALA 117 lone 4 95 - 4 - 3903/2.1=1 H ALA 43 - QB ALA 417 lone 4 95 - 4 - 3903/2.1=1 HE21 GLN 71 - QB ALA 363 lone 3 61 - 5 - 3.5/2614=1 HE21 GLN 71 - QB ALA 63 lone 3 61 - 4 - 3.5/2614=1 H ALA 42 - QB ALA 117 lone 3 100 - 3 - H ALA 42 - QB ALA 417 lone 2 100 - 2 - H GLU 85 - QB ALA 363 lone 1 64 - 2 - H GLU 85 - QB ALA 63 lone 1 64 - 2 - H GLN 82 - QB ALA 363 lone 1 43 - 2 - H GLN 82 - QB ALA 63 lone 1 43 - 2 - H ALA 43 - QB ALA 363 lone 0 56 - 1 - H ALA 43 - QB ALA 63 lone 0 56 - 1 - H ALA 42 - QB ALA 363 lone 0 63 - 0 - H ALA 42 - QB ALA 63 lone 0 63 - 0 - Peak 3905 from c13no.peaks (8.40, 4.23, 55.13 ppm; 3.32 A): 4 out of 16 assignments used, quality = 0.75: H ALA 55 + HA GLU 53 OK 36 100 - 36 - 6.9=11, 810/3.0=5, 4.7/718=5, 808/5.5=4...(10) H ALA 55 + HA GLU 353 OK 29 100 - 29 - 810/3.0=5, ~2077=3, ~1709=2, 808/5.4=2...(13) H ASP 120 + HA ALA 417 OK 28 96 - 29 - 625=10, 4.1/1492=5, 4.1/1485=5, 532/6.9=3...(10) H ASP 120 + HA ALA 117 OK 25 96 - 26 - 625=9, 4.1/1492=5, 4.1/1485=5, 532/6.8=2...(9) H ASP 120 - HA GLU 353 lone 7 99 - 7 - 625=2, 4.1/1492=1, 4.1/1485=1 H ASP 120 - HA GLU 53 lone 7 99 - 7 - 625=2, 4.1/1492=1, 4.1/1485=1 H ALA 55 - HA ALA 417 lone 4 98 - 4 - H ALA 55 - HA ALA 117 lone 4 98 - 4 - H ARG 44 - HA GLU 353 lone 3 65 - 5 - 2.9/3899=1 H ARG 44 - HA GLU 53 lone 3 65 - 5 - 2.9/3899=1 H ARG 44 - HA ALA 417 lone 3 62 - 4 - H ARG 44 - HA ALA 117 lone 2 62 - 4 - H ARG 48 - HA GLU 353 lone 2 60 - 3 - ~1992=1 H ARG 48 - HA GLU 53 lone 2 60 - 3 - ~1992=1 H ARG 48 - HA ALA 417 lone 0 57 - 1 - H ARG 48 - HA ALA 117 lone 0 57 - 1 - Peak 3906 from c13no.peaks (7.86, 2.12, 43.00 ppm; 3.99 A): 10 out of 10 assignments used, quality = 0.84: HE21 GLN 71 + HB2 LEU 418 OK 24 100 - 24 - 3908/1.8=5, 279=3, 1856/3.0=2, 1.7/280=2...(13) HE21 GLN 71 + HB2 LEU 118 OK 23 100 - 23 - 3908/1.8=4, 279=3, 1856/3.0=2, 1.7/280=2...(12) H ALA 43 + HB2 LEU 418 OK 20 100 - 20 - 698/1.8=6, 2.9/1628=3, 1856/3.0=2, 3.6/533=1...(7) H ALA 43 + HB2 LEU 118 OK 19 100 - 19 - 698/1.8=6, 2.9/1628=3, 1856/3.0=2, 3904/5.5=1...(7) H GLU 85 + HB2 LEU 418 OK 16 98 - 16 - 3908/1.8=3, 1856/3.0=2, 3.0/324=2, 3904/5.9=1...(8) H GLU 85 + HB2 LEU 118 OK 16 98 - 16 - 3908/1.8=3, 3904/5.5=2, 1856/3.0=2, 3.0/324=2...(7) H GLN 82 + HB2 LEU 418 OK 12 93 - 13 - 3908/1.8=3, 1059/3.0=2, 1856/3.0=1, 3904/5.9=1 H ALA 42 + HB2 LEU 418 OK 12 96 - 12 - 3908/1.8=3, 2.9/533=1, 5.8/1628=1 H GLN 82 + HB2 LEU 118 OK 12 93 - 13 - 3908/1.8=3, 1059/3.0=2, 3904/5.5=1, 1856/3.0=1 H ALA 42 + HB2 LEU 118 OK 12 96 - 12 - 3908/1.8=3, 2.9/533=1, 5.8/1628=1 Peak 3907 from c13no.peaks (7.95, 2.12, 43.00 ppm; 4.74 A): 5 out of 12 assignments used, quality = 0.93: H ALA 115 + HB2 LEU 118 OK 48 100 - 48 - 534/3.9=7, 3917/3.1=6, 1857/3.0=6, 3909/1.8=5...(18) H ALA 115 + HB2 LEU 418 OK 45 100 - 46 - 534/4.0=6, 3917/3.1=6, 1857/3.0=5, 3909/1.8=5...(17) H GLY 121 + HB2 LEU 418 OK 45 87 - 51 - 619/3.0=10, 621/6.1=8, 3913/3.0=6, 1321/6.0=6...(18) H GLY 121 + HB2 LEU 118 OK 41 87 - 48 - 619/3.0=9, 621/6.1=8, 3913/3.0=5, 1321/6.5=5...(13) H VAL 104 + HB2 LEU 418 OK 27 87 - 31 - ~3586=4, 3909/1.8=4, ~3593=3, 3917/3.1=3...(12) H VAL 104 - HB2 LEU 118 OK 26 87 - 30 - ~3586=4, 3909/1.8=4, ~3593=3, 3917/3.1=3...(12) H ARG 70 - HB2 LEU 418 OK 23 93 - 24 - 196/3.0=3, 3917/3.1=3, 3922/3.1=3, 3909/1.8=3...(8) H ARG 70 - HB2 LEU 118 OK 22 93 - 23 - 196/3.0=3, 3917/3.1=3, 3922/3.1=3, ~3940=3...(8) H GLU 41 - HB2 LEU 418 OK 15 92 - 16 - 4.6/3906=2, 3909/1.8=2, ~3924=2, 7.8/3906=1...(8) H GLU 41 - HB2 LEU 118 OK 14 92 - 15 - 4.6/3906=2, 3909/1.8=2, ~3924=2, 3913/3.0=1...(8) H GLY 128 - HB2 LEU 418 lone 4 99 - 4 - H GLY 128 - HB2 LEU 118 lone 4 99 - 4 - Peak 3908 from c13no.peaks (7.86, 1.47, 43.00 ppm; 4.01 A): 10 out of 20 assignments used, quality = 0.86: H ALA 43 + HB3 LEU 418 OK 24 100 - 24 - 698=6, 3906/1.8=5, 1856/3.0=2, ~1628=2...(8) H ALA 43 + HB3 LEU 118 OK 23 100 - 23 - 698=6, 3906/1.8=4, 1856/3.0=2, ~1628=2...(8) HE21 GLN 71 + HB3 LEU 418 OK 22 100 - 22 - 3906/1.8=5, 1856/3.0=2, ~2618=1, ~280=1...(12) HE21 GLN 71 + HB3 LEU 118 OK 22 100 - 22 - 3906/1.8=5, 1856/3.0=2, 3904/5.5=2, ~2618=1...(11) H GLU 85 + HB3 LEU 418 OK 16 98 - 16 - 3906/1.8=4, 1856/3.0=2, 3904/5.9=1, 1090/3.1=1...(9) H GLU 85 + HB3 LEU 118 OK 16 98 - 16 - 3906/1.8=4, 3904/5.5=2, 1856/3.0=2, 1090/3.1=1...(8) H ALA 42 + HB3 LEU 418 OK 15 96 - 16 - 4.7/698=3, 3906/1.8=3, 700=3 H ALA 42 + HB3 LEU 118 OK 15 96 - 15 - 4.7/698=3, 3906/1.8=3, 700=3 H GLN 82 + HB3 LEU 418 OK 12 93 - 13 - 3906/1.8=3, 1059/3.0=2, 1856/3.0=1, 3904/5.9=1 H GLN 82 + HB3 LEU 118 OK 12 93 - 13 - 3906/1.8=3, 1059/3.0=2, 3904/5.5=2, 1856/3.0=1 H ALA 43 -?HB3 LEU 373 lone 1 54 - 1 - H ALA 43 -?HB3 LEU 73 lone 1 54 - 1 - H ALA 42 -?HB3 LEU 373 lone 0 49 - 1 - H ALA 42 -?HB3 LEU 73 lone 0 49 - 1 - HE21 GLN 71 -?HB3 LEU 73 lone 0 55 - 0 - HE21 GLN 71 -?HB3 LEU 373 lone 0 55 - 0 - H GLU 85 -?HB3 LEU 73 lone 0 52 - 0 - H GLU 85 -?HB3 LEU 373 lone 0 52 - 0 - H GLN 82 -?HB3 LEU 373 lone 0 47 - 1 - H GLN 82 -?HB3 LEU 73 lone 0 47 - 1 - Peak 3909 from c13no.peaks (7.95, 1.47, 43.00 ppm; 4.73 A): 6 out of 24 assignments used, quality = 0.96: H GLY 121 + HB3 LEU 418 OK 47 87 - 54 - 619/3.0=10, 621/6.1=8, 3913/3.0=6, 1321/6.0=6...(18) H ALA 115 + HB3 LEU 118 OK 45 100 - 45 - 534/3.9=7, 3907/1.8=6, 3917/3.1=6, 1857/3.0=6...(16) H GLY 121 + HB3 LEU 118 OK 44 87 - 51 - 619/3.0=9, 621/6.1=8, 3913/3.0=5, 1321/6.5=5...(15) H ALA 115 + HB3 LEU 418 OK 43 100 - 43 - 534/4.0=6, 3907/1.8=6, 3917/3.1=6, 1857/3.0=5...(15) H VAL 104 + HB3 LEU 418 OK 31 87 - 36 - 3.0/3586=6, 2.9/3593=4, 3907/1.8=3, 3917/3.1=3...(13) H VAL 104 + HB3 LEU 118 OK 31 87 - 36 - 3.0/3586=6, 2.9/3593=4, 3907/1.8=3, 3917/3.1=3...(13) H ARG 70 - HB3 LEU 418 OK 23 93 - 24 - 196/3.0=3, 3917/3.1=3, 3922/3.1=3, 3907/1.8=3...(8) H ARG 70 - HB3 LEU 118 OK 22 93 - 23 - 196/3.0=3, 3917/3.1=3, 3922/3.1=3, 3907/1.8=3...(8) H GLU 41 - HB3 LEU 418 OK 16 92 - 17 - 4.6/3908=2, 3907/1.8=2, ~3924=2, 7.8/3908=1...(8) H GLU 41 - HB3 LEU 118 OK 15 92 - 17 - 4.6/3908=2, 3907/1.8=2, ~3924=2, 7.8/3908=1...(8) H GLY 128 - HB3 LEU 418 lone 4 99 - 4 - H GLY 128 - HB3 LEU 118 lone 4 99 - 4 - H VAL 104 -?HB3 LEU 373 lone 2 42 - 3 - H VAL 104 -?HB3 LEU 73 lone 2 42 - 3 - H GLU 41 -?HB3 LEU 373 lone 1 46 - 2 - H GLU 41 -?HB3 LEU 73 lone 1 46 - 2 - H ALA 115 -?HB3 LEU 373 lone 0 55 - 1 - H ALA 115 -?HB3 LEU 73 lone 0 55 - 1 - H GLY 121 -?HB3 LEU 373 lone 0 42 - 1 - H GLY 121 -?HB3 LEU 73 lone 0 42 - 1 - H ARG 70 -?HB3 LEU 73 lone 0 47 - 1 - H ARG 70 -?HB3 LEU 373 lone 0 47 - 1 - H GLY 128 -?HB3 LEU 73 lone 0 52 - 1 - H GLY 128 -?HB3 LEU 373 lone 0 52 - 1 - Peak 3910 from c13no.peaks (4.30, 1.93, 26.98 ppm; 4.24 A): 2 out of 16 assignments used, quality = 0.46: HA LEU 122 + HG LEU 418 OK 27 95 - 29 - 3.0/3911=12, 563=4, 3.0/568=3, 3.0/4000=3...(8) HA LEU 122 + HG LEU 118 OK 26 95 - 27 - 3.0/3911=11, 563=3, 3.0/568=3, 3.0/4000=3...(8) HA ARG 123 - HG LEU 418 poor 9 60 - 15 - 6.3/3911=5, 5.3/563=2, 3.6/1337=1, 6.0/568=1 HA ARG 123 - HG LEU 118 poor 8 60 - 14 - 6.3/3911=4, 5.3/563=2, 3.6/1337=1, 6.0/568=1 HA2 GLY 110 - HG LEU 118 lone 6 89 - 7 - ~3938=2, ~1257=2, ~3941=2 HA2 GLY 110 - HG LEU 418 lone 6 89 - 7 - ~3938=2, ~1257=2, ~3941=2 HA ARG 108 - HG LEU 418 lone 5 87 - 6 - ~1251=2, 3.0/1248=1 HA ARG 108 - HG LEU 118 lone 5 87 - 5 - ~1251=2, 3.0/1248=1 HB THR 56 - HG LEU 418 lone 3 99 - 3 - HB THR 56 - HG LEU 118 lone 3 99 - 3 - HA ALA 55 - HG LEU 418 lone 2 87 - 2 - HA ALA 55 - HG LEU 118 lone 2 87 - 2 - HB2 SER 111 - HG LEU 418 lone 2 96 - 2 - HB2 SER 111 - HG LEU 118 lone 2 96 - 2 - HA ALA 61 - HG LEU 418 lone 1 85 - 2 - HA ALA 61 - HG LEU 118 lone 1 85 - 2 - Peak 3911 from c13no.peaks (7.66, 1.93, 26.98 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.56: H LEU 122 + HG LEU 418 OK 36 96 - 38 - 3.0/3910=7, 1324=5, 616/6.8=4, 1328/6.7=4...(14) H LEU 122 + HG LEU 118 OK 32 96 - 34 - 3.0/3910=6, 1324=4, 616/7.0=4, 1328/7.5=3...(13) H PHE 47 - HG LEU 418 lone 8 99 - 8 - 679/6.7=2, 677=2 HE21 GLN 64 - HG LEU 418 lone 8 100 - 8 - 918/3.0=1, ~927=1 HE21 GLN 64 - HG LEU 118 lone 7 100 - 7 - 918/3.0=1 H PHE 47 - HG LEU 118 lone 7 99 - 7 - 677=2, 679/7.5=1 Peak 3912 from c13no.peaks (7.84, 1.93, 26.98 ppm; 3.66 A): 3 out of 10 assignments used, quality = 0.92: H LEU 118 + HG LEU 118 OK 72 99 - 73 - 5.0=39, 3916/2.1=10, 3921/2.1=9, 2.9/888=9...(13) H LEU 118 + HG LEU 418 OK 64 99 - 64 - 3916/2.1=8, 2.9/888=8, 3921/2.1=8, 3.9/3927=8...(22) H GLU 114 + HG LEU 118 OK 19 97 - 20 - 3916/2.1=3, 3921/2.1=3, 4.6/3913=2, 1280=2...(6) H GLU 114 - HG LEU 418 OK 19 97 - 19 - 3916/2.1=3, 3921/2.1=3, 4.6/3913=2, 1280=2 H ALA 43 - HG LEU 418 OK 15 87 - 17 - 698/3.0=4, 2.9/1627=2, 3921/2.1=2, 2.9/1584=2...(8) H ALA 43 - HG LEU 118 OK 14 87 - 16 - 698/3.0=3, 2.9/1627=2, 3921/2.1=2, 2.9/1584=2...(7) HE21 GLN 71 - HG LEU 418 OK 13 76 - 17 - 3921/2.1=2, 3916/2.1=2, 3906/3.0=2, 3908/3.0=2...(9) HE21 GLN 71 - HG LEU 118 OK 12 76 - 16 - 3921/2.1=2, 3916/2.1=2, 3906/3.0=2, 3908/3.0=2...(8) H GLN 82 - HG LEU 418 OK 11 98 - 11 - 3916/2.1=2, 3921/2.1=2, 1059=2, 3906/3.0=1 H GLN 82 - HG LEU 118 OK 11 98 - 11 - 3921/2.1=2, 3916/2.1=2, 1059=2, 3906/3.0=1 Peak 3913 from c13no.peaks (7.96, 1.93, 26.98 ppm; 4.49 A): 4 out of 12 assignments used, quality = 0.93: H GLY 121 + HG LEU 418 OK 57 97 - 59 - 4.6/3911=9, 619/3.7=9, 1318=8, 6.9/3943=6...(20) H GLY 121 + HG LEU 118 OK 51 97 - 53 - 4.6/3911=8, 619/4.3=7, 1318=7, 6.9/3943=6...(18) H ALA 115 + HG LEU 118 OK 43 99 - 44 - 3917/2.1=6, 3922/2.1=5, 534/5.0=5, 3907/3.0=4...(17) H ALA 115 + HG LEU 418 OK 43 99 - 43 - 3917/2.1=6, 3922/2.1=5, 534/4.8=4, 3907/3.0=4...(17) H VAL 104 - HG LEU 418 OK 26 97 - 27 - 3917/2.1=3, 3922/2.1=3, 3909/3.0=3, ~3586=3...(10) H VAL 104 - HG LEU 118 OK 25 97 - 26 - 3917/2.1=3, 3922/2.1=3, 3909/3.0=3, ~3586=3...(10) H ARG 70 - HG LEU 418 OK 23 99 - 23 - 3922/2.1=4, 3917/2.1=4, ~3940=3, 196/3.7=3...(8) H ARG 70 - HG LEU 118 OK 22 99 - 22 - 3922/2.1=4, 3917/2.1=3, ~3940=3, ~3939=3...(8) H GLU 41 - HG LEU 418 OK 13 99 - 13 - ~3924=2, 3922/2.1=1, 3917/2.1=1, 3907/3.0=1 H GLU 41 - HG LEU 118 OK 12 99 - 12 - ~3924=2, 3922/2.1=1, 3917/2.1=1, 3909/3.0=1 H GLY 128 - HG LEU 418 lone 4 92 - 4 - H GLY 128 - HG LEU 118 lone 4 92 - 4 - Peak 3914 from c13no.peaks (6.90, 0.91, 23.43 ppm; 4.62 A): 5 out of 12 assignments used, quality = 0.94: HE22 GLN 107 + QD2 LEU 418 OK 57 100 - 57 - 1.7/3915=10, 2.3/3934=10, 4.0/3933=10, 1244=8...(11) HE22 GLN 107 + QD2 LEU 118 OK 57 100 - 57 - 1.7/3915=10, 2.3/3934=10, 4.0/3933=10, 1244=8...(11) HZ PHE 92 + QD2 LEU 118 OK 34 99 - 35 - 174/6.3=7, 181/6.3=6, 3919/2.1=4, 3966/6.6=3...(11) HZ PHE 92 + QD2 LEU 418 OK 33 99 - 34 - 174/6.4=7, 181/6.4=6, 3919/2.1=3, 171/2.1=3...(11) HE22 GLN 59 + QD2 LEU 118 OK 28 93 - 30 - 855/3.1=4, 1.7/851=4, 855/5.6=3, 3919/2.1=3...(10) HE22 GLN 59 - QD2 LEU 418 OK 26 93 - 28 - 855/3.1=3, 1.7/851=3, 3919/2.1=3, 855/6.1=3...(10) QD PHE 92 - QD2 LEU 118 OK 26 87 - 30 - 151/6.3=5, 627/4.9=3, 3919/2.1=3, 3976/6.3=3...(10) QD PHE 92 - QD2 LEU 418 OK 25 87 - 29 - 151/6.4=5, 627/4.9=3, 3919/2.1=3, 3976/6.4=3...(10) HE22 GLN 64 - QD2 LEU 418 lone 6 60 - 10 - ~3911=3, ~918=1, 927/3.1=1 HE22 GLN 64 - QD2 LEU 118 lone 6 60 - 10 - ~3911=2, ~918=1, 927/3.1=1 H PHE 50 - QD2 LEU 118 lone 5 100 - 5 - H PHE 50 - QD2 LEU 418 lone 5 100 - 5 - Peak 3915 from c13no.peaks (7.48, 0.91, 23.43 ppm; 4.43 A): 4 out of 6 assignments used, quality = 0.93: HE21 GLN 107 + QD2 LEU 418 OK 58 100 - 58 - 2.3/3934=10, 4.0/3933=9, 3920/2.1=9, 1239/3.1=9...(14) HE21 GLN 107 + QD2 LEU 118 OK 57 100 - 57 - 2.3/3934=10, 4.0/3933=9, 1239/3.1=9, 3920/2.1=9...(13) H GLN 107 + QD2 LEU 418 OK 40 85 - 47 - 3.2/3933=11, ~3935=7, 4.4/3934=6, 3920/2.1=6...(12) H GLN 107 + QD2 LEU 118 OK 40 85 - 47 - 3.2/3933=11, ~3935=7, 4.4/3934=6, 3920/2.1=6...(12) H SER 111 - QD2 LEU 418 OK 18 65 - 28 - 1265=3, 3920/2.1=3, 3.5/3938=2, 8.6/3939=2...(11) H SER 111 - QD2 LEU 118 OK 18 65 - 28 - 1265=3, 3920/2.1=3, 3.5/3938=2, 8.6/3939=2...(11) Peak 3916 from c13no.peaks (7.84, 0.91, 23.43 ppm; 3.54 A): 3 out of 10 assignments used, quality = 0.93: H LEU 118 + QD2 LEU 118 OK 74 99 - 75 - 4.8=40, 2.9/887=12, 3912/2.1=9, 3921/2.1=9...(13) H LEU 118 + QD2 LEU 418 OK 66 99 - 67 - 2.9/887=12, 1305=10, 3912/2.1=8, 3.9/890=8...(23) H GLU 114 + QD2 LEU 118 OK 26 97 - 27 - 3921/2.1=3, 3912/2.1=2, 4.6/3917=2, 3.4/3880=2...(10) H GLU 114 - QD2 LEU 418 OK 25 97 - 26 - 3921/2.1=2, 3912/2.1=2, 4.6/3917=2, 3.4/3880=2...(8) HE21 GLN 71 - QD2 LEU 418 OK 16 76 - 21 - 3.5/2617=3, 3.5/2618=2, 3921/2.1=2, 3906/3.1=2...(9) HE21 GLN 71 - QD2 LEU 118 OK 15 76 - 20 - 3.5/2617=3, 3.5/2618=2, 3921/2.1=2, 3906/3.1=2...(9) H GLN 82 - QD2 LEU 118 OK 13 98 - 14 - 1059/2.1=2, 3921/2.1=2 H GLN 82 - QD2 LEU 418 OK 13 98 - 14 - 1059/2.1=2, 3921/2.1=2 H ALA 43 - QD2 LEU 418 OK 13 87 - 15 - 698/3.1=3, 3912/2.1=2, 3921/2.1=2, 3906/3.1=1 H ALA 43 - QD2 LEU 118 OK 12 87 - 14 - 698/3.1=3, 3912/2.1=2, 3921/2.1=2, 3906/3.1=1 Peak 3917 from c13no.peaks (7.96, 0.91, 23.43 ppm; 4.06 A): 5 out of 12 assignments used, quality = 0.93: H ALA 115 + QD2 LEU 118 OK 48 99 - 49 - 1286=6, 3922/2.1=4, 3913/2.1=4, 534/4.8=4...(18) H ALA 115 + QD2 LEU 418 OK 47 99 - 48 - 1286=6, 3922/2.1=4, 3913/2.1=4, 534/4.7=4...(17) H GLY 121 + QD2 LEU 418 OK 42 97 - 43 - 619/4.0=7, 621/6.0=6, 3913/2.1=5, 3922/2.1=5...(16) H GLY 121 + QD2 LEU 118 OK 39 97 - 41 - 619/3.8=7, 621/6.2=6, 3913/2.1=5, 3922/2.1=5...(14) H ARG 70 + QD2 LEU 418 OK 26 99 - 26 - 2.9/3939=4, 3922/2.1=3, ~3940=3, 196/4.0=2...(12) H ARG 70 - QD2 LEU 118 OK 25 99 - 26 - 2.9/3939=4, 3922/2.1=3, ~3940=3, 196/3.8=2...(11) H VAL 104 - QD2 LEU 418 OK 25 97 - 26 - 3922/2.1=3, 3913/2.1=2, 3.0/3938=2, 3909/3.1=2...(10) H VAL 104 - QD2 LEU 118 OK 25 97 - 26 - 3922/2.1=3, 3913/2.1=2, 3.0/3938=2, 727/3.1=2...(10) H GLU 41 - QD2 LEU 418 OK 10 99 - 11 - ~3924=1, 3922/2.1=1, 3913/2.1=1, 3907/3.1=1 H GLU 41 - QD2 LEU 118 OK 10 99 - 10 - ~3924=1, 3922/2.1=1, 3913/2.1=1, 3909/3.1=1 H GLY 128 - QD2 LEU 418 lone 4 92 - 5 - H GLY 128 - QD2 LEU 118 lone 4 92 - 4 - Peak 3919 from c13no.peaks (6.90, 0.93, 26.66 ppm; 5.09 A): 4 out of 12 assignments used, quality = 0.95: HE22 GLN 107 + QD1 LEU 418 OK 63 100 - 63 - 4.0/3935=12, 2.3/3936=12, 1.7/3920=11, ~3915=9...(14) HE22 GLN 107 + QD1 LEU 118 OK 63 100 - 63 - 4.0/3935=12, 2.3/3936=11, 1.7/3920=11, ~3915=8...(14) HZ PHE 92 + QD1 LEU 118 OK 39 99 - 40 - 174/6.3=9, 181/6.3=8, 3914/2.1=5, 3966/6.6=4...(12) HZ PHE 92 + QD1 LEU 418 OK 38 99 - 39 - 174/6.4=9, 181/6.4=8, 3914/2.1=5, 176/7.8=3...(12) HE22 GLN 59 - QD1 LEU 118 OK 32 93 - 34 - 855/3.1=5, 3914/2.1=4, 855/5.6=4, ~851=3...(13) QD PHE 92 - QD1 LEU 118 OK 31 87 - 36 - 151/6.3=7, 4.5/3923=6, 627/4.9=4, 3914/2.1=4...(11) QD PHE 92 - QD1 LEU 418 OK 31 87 - 35 - 151/6.4=6, 4.5/3923=6, 627/4.9=4, 3914/2.1=4...(11) HE22 GLN 59 - QD1 LEU 418 OK 30 93 - 32 - 855/3.1=4, 3914/2.1=4, 855/6.1=3, 868/5.9=3...(12) HE22 GLN 64 - QD1 LEU 418 poor 9 60 - 15 - ~3911=3, 6.8/3923=2, ~918=2, 4.6/3935=1 HE22 GLN 64 - QD1 LEU 118 poor 9 60 - 14 - ~3911=3, 6.8/3923=2, ~918=2, 4.6/3935=1 H PHE 50 - QD1 LEU 118 lone 6 100 - 6 - 628/7.6=1 H PHE 50 - QD1 LEU 418 lone 5 100 - 5 - 628/7.5=1 Peak 3920 from c13no.peaks (7.48, 0.93, 26.66 ppm; 4.61 A): 4 out of 6 assignments used, quality = 0.93: HE21 GLN 107 + QD1 LEU 418 OK 57 100 - 57 - 2.3/3936=11, 4.0/3935=10, 3915/2.1=10, 1239/3.1=9...(12) HE21 GLN 107 + QD1 LEU 118 OK 56 100 - 57 - 2.3/3936=11, 4.0/3935=10, 3915/2.1=10, 1239/3.1=10...(11) H GLN 107 + QD1 LEU 418 OK 38 85 - 45 - 3.2/3935=12, 4.4/3936=7, ~3933=7, 3915/2.1=7...(10) H GLN 107 + QD1 LEU 118 OK 38 85 - 45 - 3.2/3935=12, 4.4/3936=7, ~3933=7, 3915/2.1=7...(10) H SER 111 - QD1 LEU 418 OK 18 65 - 27 - 6.4/3924=5, 3915/2.1=3, 1265=3, 8.6/3940=2...(8) H SER 111 - QD1 LEU 118 OK 18 65 - 27 - 6.4/3924=5, 3915/2.1=3, 1265=3, 8.6/3940=2...(8) Peak 3921 from c13no.peaks (7.84, 0.93, 26.66 ppm; 3.68 A): 2 out of 10 assignments used, quality = 0.92: H LEU 118 + QD1 LEU 118 OK 77 99 - 77 - 4.8=46, 2.9/886=10, 3912/2.1=10, 3916/2.1=10...(13) H LEU 118 + QD1 LEU 418 OK 66 99 - 67 - 3912/2.1=9, 3.9/3928=9, 3916/2.1=9, 2.9/886=8...(22) H GLU 114 - QD1 LEU 118 OK 23 97 - 24 - 3916/2.1=3, 3912/2.1=3, 4.6/3922=2, 3.6/3941=2...(9) H GLU 114 - QD1 LEU 418 OK 22 97 - 22 - 3916/2.1=3, 3912/2.1=3, 4.6/3922=2, 3.6/3941=2...(6) HE21 GLN 71 - QD1 LEU 418 OK 17 76 - 22 - 3.5/2617=3, 3.5/2618=3, 3916/2.1=2, 3906/3.1=2...(10) HE21 GLN 71 - QD1 LEU 118 OK 17 76 - 22 - 3.5/2617=3, 3.5/2618=2, 3916/2.1=2, 3906/3.1=2...(10) H GLN 82 - QD1 LEU 118 OK 14 98 - 14 - 1059/2.1=2, 3916/2.1=2, 2.9/3942=1 H ALA 43 - QD1 LEU 418 OK 14 87 - 16 - 698/3.1=3, 3912/2.1=2, 3916/2.1=2, 3906/3.1=2 H GLN 82 - QD1 LEU 418 OK 14 98 - 14 - 1059/2.1=2, 3916/2.1=2, 2.9/3942=1, 3906/3.1=1 H ALA 43 - QD1 LEU 118 OK 14 87 - 16 - 698/3.1=3, 3912/2.1=2, 3916/2.1=2, 3906/3.1=2 Peak 3922 from c13no.peaks (7.96, 0.93, 26.66 ppm; 4.07 A): 6 out of 14 assignments used, quality = 0.93: H GLY 121 + QD1 LEU 418 OK 40 100 - 40 - 619/4.0=7, 621/6.0=6, 1318/2.1=5, 3917/2.1=5...(15) H GLY 121 + QD1 LEU 118 OK 38 100 - 39 - 619/3.8=7, 621/6.2=6, 1318/2.1=5, 1321/6.3=5...(14) H ALA 115 + QD1 LEU 118 OK 38 90 - 42 - 3917/2.1=5, 2.9/3942=4, 3913/2.1=4, 534/4.8=4...(17) H ALA 115 + QD1 LEU 418 OK 37 90 - 41 - 3917/2.1=5, 2.9/3942=4, 3913/2.1=4, 534/4.7=3...(16) H ARG 70 + QD1 LEU 418 OK 28 100 - 28 - 2.9/3940=5, 991=3, 3917/2.1=3, ~3939=2...(13) H ARG 70 + QD1 LEU 118 OK 28 100 - 28 - 2.9/3940=4, 991=3, 3917/2.1=3, 196/3.8=2...(13) H VAL 104 - QD1 LEU 418 OK 24 100 - 24 - 3.0/3941=3, 3917/2.1=3, 3913/2.1=2, 727/3.1=2...(10) H VAL 104 - QD1 LEU 118 OK 24 100 - 24 - 3.0/3941=3, 3917/2.1=3, 3913/2.1=2, 727/3.1=2...(10) H GLU 41 - QD1 LEU 418 OK 11 100 - 11 - 3.0/3924=2, 3917/2.1=1, 3913/2.1=1 H GLU 41 - QD1 LEU 118 OK 11 100 - 10 - 3.0/3924=2, 3917/2.1=1, 3913/2.1=1 H LEU 73 - QD1 LEU 418 lone 3 60 - 6 - H LEU 73 - QD1 LEU 118 lone 3 60 - 6 - H GLY 128 - QD1 LEU 418 lone 3 76 - 4 - H GLY 128 - QD1 LEU 118 lone 3 76 - 4 - Peak 3923 from c13no.peaks (8.13, 0.93, 26.66 ppm; 4.43 A): 6 out of 10 assignments used, quality = 0.63: H LEU 93 + QD1 LEU 118 OK 20 100 - 19 - 766=2, 766/2.1=2, 4.5/3919=2, 3.0/390=2...(6) H LEU 93 + QD1 LEU 418 OK 19 100 - 19 - 766=2, 766/2.1=2, 4.5/3919=2, 3.0/390=2...(6) H LEU 62 + QD1 LEU 118 OK 14 97 - 15 - 886=2, 886/2.1=2, 1661/7.5=2, 3.0/3941=2 H LEU 62 + QD1 LEU 418 OK 14 97 - 14 - 886=2, 886/2.1=2, 1661/7.8=2, 3.0/3941=2 H GLN 64 + QD1 LEU 418 OK 13 100 - 13 - 392/5.9=1, 4.0/3935=1, 6.7/2365=1 H GLN 64 + QD1 LEU 118 OK 12 100 - 12 - 4.0/3935=1, 6.7/2365=1 H LEU 45 - QD1 LEU 418 lone 3 83 - 4 - H LEU 45 - QD1 LEU 118 lone 3 83 - 4 - HE1 HIS 51 - QD1 LEU 418 lone 1 65 - 1 - HE1 HIS 51 - QD1 LEU 118 lone 1 65 - 1 - Peak 3924 from c13no.peaks (4.46, 0.93, 26.66 ppm; 4.12 A): 2 out of 12 assignments used, quality = 0.55: HA PRO 109 + QD1 LEU 418 OK 33 100 - 33 - 3.6/3940=10, ~3685=3, ~3689=3, 3.8/3681=2...(12) HA PRO 109 + QD1 LEU 118 OK 33 100 - 33 - 3.6/3940=10, ~3685=3, ~3689=3, 3.8/3681=2...(12) HA GLU 41 - QD1 LEU 418 lone 8 98 - 8 - 3.0/3922=1 HA GLU 41 - QD1 LEU 118 lone 8 98 - 8 - 3.0/3922=1 HA PRO 126 - QD1 LEU 118 lone 3 83 - 4 - 2.3/3935=1 HA PRO 126 - QD1 LEU 418 lone 3 83 - 4 - 2.3/3935=1 HA PHE 47 - QD1 LEU 418 lone 2 63 - 3 - ~3911=2 HA SER 79 - QD1 LEU 418 lone 2 96 - 2 - HA SER 79 - QD1 LEU 118 lone 2 96 - 2 - HA PHE 47 - QD1 LEU 118 lone 2 63 - 3 - ~3911=1 HB2 SER 79 - QD1 LEU 418 lone 1 96 - 1 - HB2 SER 79 - QD1 LEU 118 lone 1 96 - 1 - Peak 3925 from c13no.peaks (0.93, 1.93, 26.98 ppm; 2.58 A): 3 out of 12 assignments used, quality = 1.00: QD1 LEU 118 + HG LEU 118 OK 100 100 - 100 - 2.1=100 QD2 LEU 118 + HG LEU 118 OK 85 85 - 100 - 2.1=100 QD1 LEU 118 + HG LEU 418 OK 49 100 - 49 - 3930=9, 3928/3.0=6, 2.1/3929=5, 3.1/3927=5...(25) QD2 LEU 118 - HG LEU 418 OK 40 85 - 47 - 3929=7, 2.1/3930=5, 890/3.0=5, 3.1/3927=5...(25) QD1 LEU 93 - HG LEU 418 lone 4 100 - 4 - QD1 LEU 93 - HG LEU 118 lone 4 100 - 4 - HB3 LEU 96 - HG LEU 418 lone 2 93 - 2 - HB3 LEU 96 - HG LEU 118 lone 2 93 - 2 - QG1 VAL 88 - HG LEU 418 lone 1 65 - 2 - QG1 VAL 88 - HG LEU 118 lone 1 65 - 2 - ?HB3 LEU 73 - HG LEU 418 lone 1 100 - 1 - ?HB3 LEU 73 - HG LEU 118 lone 1 100 - 1 - Peak 3926 from c13no.peaks (0.91, 1.93, 26.98 ppm; 2.58 A): 3 out of 18 assignments used, quality = 1.00: QD2 LEU 118 + HG LEU 118 OK 100 100 - 100 - 2.1=100 QD1 LEU 118 + HG LEU 118 OK 90 90 - 100 - 2.1=100 QD2 LEU 118 + HG LEU 418 OK 49 100 - 49 - 3929=8, 890/3.0=6, 2.1/3930=5, 3.1/3927=5...(25) QD1 LEU 118 - HG LEU 418 OK 43 90 - 48 - 3930=8, 3928/3.0=5, 2.1/3929=5, 3.1/3927=5...(25) QD1 LEU 93 - HG LEU 418 lone 4 85 - 4 - QD1 LEU 93 - HG LEU 118 lone 3 85 - 4 - HB3 LEU 96 - HG LEU 418 lone 3 100 - 3 - QG1 VAL 88 - HG LEU 418 lone 3 98 - 3 - HB3 LEU 96 - HG LEU 118 lone 3 100 - 3 - QG1 VAL 88 - HG LEU 118 lone 2 98 - 3 - QG2 ILE 100 - HG LEU 418 lone 2 90 - 2 - QG2 ILE 100 - HG LEU 118 lone 2 90 - 2 - ?HB3 LEU 73 - HG LEU 418 lone 1 100 - 1 - ?HB3 LEU 73 - HG LEU 118 lone 1 100 - 1 - QG1 VAL 77 - HG LEU 418 lone 1 95 - 1 - QG1 VAL 77 - HG LEU 118 lone 1 95 - 1 - QD2 LEU 86 - HG LEU 418 lone 1 68 - 1 - QD2 LEU 86 - HG LEU 118 lone 1 68 - 1 - Peak 3927 from c13no.peaks (1.47, 1.93, 26.98 ppm; 3.64 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 118 + HG LEU 118 OK 100 100 - 100 - 3.0=100 HB3 LEU 118 + HG LEU 418 OK 85 100 - 85 - 890/2.1=14, 3928/2.1=14, 533/3.0=10, 527/3.7=8...(37) QB ALA 42 - HG LEU 418 poor 9 73 - 13 - 2.1/1584=2, 3.6/3912=1, 533/3.0=1, 4.6/1627=1...(6) QB ALA 42 - HG LEU 118 poor 9 73 - 12 - 2.1/1584=1, 3.6/3912=1, 533/3.0=1, 4.6/1627=1...(6) HG3 ARG 78 - HG LEU 418 lone 8 96 - 8 - 890/2.1=1, 3928/2.1=1 HG3 ARG 78 - HG LEU 118 lone 7 96 - 8 - 890/2.1=1, 3928/2.1=1 QB ALA 102 - HG LEU 418 lone 6 81 - 8 - 890/2.1=1 QB ALA 102 - HG LEU 118 lone 6 81 - 8 - 890/2.1=1 ?HB3 LEU 73 - HG LEU 418 lone 1 68 - 1 - ?HB3 LEU 73 - HG LEU 118 lone 1 68 - 1 - Peak 3928 from c13no.peaks (1.47, 0.93, 26.66 ppm; 3.25 A): 2 out of 10 assignments used, quality = 1.00: HB3 LEU 118 + QD1 LEU 118 OK 100 100 - 100 - 3.1=100 HB3 LEU 118 + QD1 LEU 418 OK 76 100 - 76 - 890/2.1=12, 541=10, 3927/2.1=10, 533/3.1=8...(36) QB ALA 42 - QD1 LEU 418 lone 7 73 - 9 - 3927/2.1=1 QB ALA 42 - QD1 LEU 118 lone 6 73 - 9 - 3927/2.1=1 HG3 ARG 78 - QD1 LEU 418 lone 6 96 - 6 - 890/2.1=1 HG3 ARG 78 - QD1 LEU 118 lone 6 96 - 6 - 890/2.1=1 QB ALA 102 - QD1 LEU 118 lone 5 81 - 6 - QB ALA 102 - QD1 LEU 418 lone 5 81 - 6 - ?HB3 LEU 73 - QD1 LEU 418 lone 1 68 - 1 - ?HB3 LEU 73 - QD1 LEU 118 lone 1 68 - 1 - Peak 3929 from c13no.peaks (1.94, 0.91, 23.43 ppm; 2.79 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 118 + QD2 LEU 118 OK 100 100 - 100 - 2.1=100 HG LEU 118 + QD2 LEU 418 OK 55 100 - 55 - 3926=8, 3.0/890=7, 3930/2.1=6, 3927/3.1=6...(27) HG LEU 122 - QD2 LEU 418 OK 17 100 - 17 - 4017/3.1=4, 4002/6.0=2, 4004/4.0=2, 3930/2.1=2...(6) HG LEU 122 - QD2 LEU 118 OK 17 100 - 17 - 4017/3.1=4, 4004/3.8=2, 4002/6.2=2, 3930/2.1=2...(6) HB2 LEU 65 - QD2 LEU 418 lone 9 99 - 9 - 2365/2.1=1, 2365=1, 1.8/2364=1 HB2 LEU 65 - QD2 LEU 118 lone 8 99 - 8 - 2365/2.1=1, 2365=1, 1.8/2364=1 HB3 GLU 113 - QD2 LEU 118 poor 8 83 - 10 - 3.0/3938=1 HB3 GLU 113 - QD2 LEU 418 poor 8 83 - 10 - 3.0/3938=1 HB2 LEU 93 - QD2 LEU 418 lone 8 99 - 8 - 395/2.1=1 HB2 LEU 93 - QD2 LEU 118 lone 8 99 - 8 - 395/2.1=1 HB3 ARG 103 - QD2 LEU 418 lone 7 78 - 9 - 3.0/887=1 HB3 ARG 103 - QD2 LEU 118 lone 7 78 - 8 - 3.0/887=1 HB VAL 104 - QD2 LEU 118 lone 4 65 - 6 - HB VAL 104 - QD2 LEU 418 lone 4 65 - 6 - HB3 GLN 101 - QD2 LEU 118 lone 3 96 - 3 - HB3 GLU 81 - QD2 LEU 418 lone 3 100 - 3 - HB3 GLU 81 - QD2 LEU 118 lone 3 100 - 3 - HB3 GLN 101 - QD2 LEU 418 lone 3 96 - 3 - HB3 GLU 125 - QD2 LEU 118 lone 2 100 - 2 - HB3 GLU 125 - QD2 LEU 418 lone 2 100 - 2 - HB2 ARG 74 - QD2 LEU 418 lone 1 89 - 2 - HB2 ARG 74 - QD2 LEU 118 lone 1 89 - 2 - QB ARG 46 - QD2 LEU 418 lone 1 93 - 1 - QB ARG 46 - QD2 LEU 118 lone 1 93 - 1 - Peak 3930 from c13no.peaks (1.94, 0.93, 26.66 ppm; 2.62 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 118 + QD1 LEU 118 OK 100 100 - 100 - 2.1=100 HG LEU 118 + QD1 LEU 418 OK 49 100 - 49 - 3925=8, 3.0/3928=6, 3929/2.1=5, 3927/3.1=5...(26) HG LEU 122 - QD1 LEU 118 OK 14 100 - 14 - 4017/3.1=3, 4004/3.8=2, 4002/6.2=2, 3929/2.1=2 HG LEU 122 - QD1 LEU 418 OK 14 100 - 14 - 4017/3.1=3, 4002/6.0=2, 4004/4.0=2, 3929/2.1=2 HB2 LEU 93 - QD1 LEU 118 lone 8 99 - 8 - 4.0/3923=2 HB2 LEU 93 - QD1 LEU 418 lone 8 99 - 8 - 4.0/3923=1, 395=1 HB2 LEU 65 - QD1 LEU 418 lone 8 99 - 8 - 2365=1, 2365/2.1=1 HB2 LEU 65 - QD1 LEU 118 lone 7 99 - 8 - 2365=1 HB3 GLU 113 - QD1 LEU 118 lone 6 83 - 8 - 3.0/3941=1 HB3 GLU 113 - QD1 LEU 418 lone 6 83 - 7 - 3.0/3941=1 HB3 ARG 103 - QD1 LEU 118 lone 5 78 - 7 - HB3 ARG 103 - QD1 LEU 418 lone 5 78 - 7 - HB VAL 104 - QD1 LEU 118 lone 3 65 - 5 - 3.0/3941=1 HB VAL 104 - QD1 LEU 418 lone 3 65 - 5 - 3.0/3941=1 HB3 GLU 81 - QD1 LEU 118 lone 2 100 - 2 - HB3 GLU 81 - QD1 LEU 418 lone 2 100 - 2 - HB3 GLN 101 - QD1 LEU 118 lone 2 96 - 2 - HB3 GLU 125 - QD1 LEU 118 lone 2 100 - 2 - HB3 GLU 125 - QD1 LEU 418 lone 2 100 - 2 - HB3 GLN 101 - QD1 LEU 418 lone 2 96 - 2 - QB ARG 46 - QD1 LEU 418 lone 1 93 - 1 - QB ARG 46 - QD1 LEU 118 lone 1 93 - 1 - HB2 ARG 74 - QD1 LEU 118 lone 1 89 - 1 - HB2 ARG 74 - QD1 LEU 418 lone 1 89 - 1 - Peak 3931 from c13no.peaks (2.12, 0.93, 26.66 ppm; 3.01 A): 2 out of 32 assignments used, quality = 0.98: HB2 LEU 118 + QD1 LEU 118 OK 94 100 - 94 - 3.1=92, 3.0/886=7, 3.9/3921=4, ~887=4...(9) HB2 LEU 118 + QD1 LEU 418 OK 70 100 - 70 - 1.8/3928=11, 535=7, 533/3.1=7, ~890=6...(36) HG2 PRO 109 - QD1 LEU 418 OK 29 92 - 32 - 2.3/3940=7, 3.8/3924=4, ~3939=3, 1.8/3681=2...(15) HG2 PRO 109 - QD1 LEU 118 OK 29 92 - 31 - 2.3/3940=7, 3.8/3924=4, ~3939=3, 1.8/3681=2...(15) QB GLU 114 - QD1 LEU 118 OK 18 99 - 19 - 3880/2.1=2, 4.0/3922=2, 3.4/3921=1, 3858/4.8=1 QB GLU 114 - QD1 LEU 418 OK 18 99 - 18 - 3880/2.1=2, 4.0/3922=2, 3.4/3921=1, 3858/4.7=1 QB GLU 85 - QD1 LEU 418 OK 14 100 - 14 - 2.5/3032=2, 3033/2.1=2, 3033=1, 2.5/3030=1 QB GLU 85 - QD1 LEU 118 OK 14 100 - 14 - 2.5/3032=2, 3033/2.1=1, 3033=1, 2.5/3030=1 QB GLN 71 - QD1 LEU 418 OK 12 83 - 14 - 2.5/2617=3, 2.5/2618=2, ~2617=1, ~3934=1...(6) QB GLN 71 - QD1 LEU 118 OK 11 83 - 14 - 2.5/2617=2, 2.5/2618=2, ~2617=1, ~3934=1...(6) HB2 PRO 112 - QD1 LEU 418 poor 10 76 - 13 - 3.0/3941=1 HB2 PRO 112 - QD1 LEU 118 poor 10 76 - 13 - 3.0/3941=1 QB GLN 59 - QD1 LEU 118 lone 7 97 - 7 - 2.5/3936=1 QB GLN 105 - QD1 LEU 418 poor 7 68 - 10 - 4.4/3942=1, 3600/2.1=1, 7.4/3935=1 QB GLN 105 - QD1 LEU 118 poor 7 68 - 10 - 4.4/3942=1, 3600/2.1=1, 7.4/3935=1 QB GLN 59 - QD1 LEU 418 lone 7 97 - 7 - 2.5/3936=1 QB GLU 67 - QD1 LEU 418 lone 7 100 - 6 - QB GLU 67 - QD1 LEU 118 lone 6 100 - 6 - HB3 GLN 64 - QD1 LEU 418 lone 5 83 - 6 - 4.0/3923=1, 1.8/3935=1 HB3 GLN 64 - QD1 LEU 118 lone 5 83 - 6 - 4.0/3923=1, 1.8/3935=1 HG3 PRO 97 - QD1 LEU 418 lone 5 81 - 6 - 1.8/3935=1 HG3 PRO 97 - QD1 LEU 118 lone 5 81 - 6 - 1.8/3935=1 HB2 GLU 60 - QD1 LEU 418 lone 3 100 - 3 - HB2 GLU 60 - QD1 LEU 118 lone 3 100 - 3 - QG GLU 90 - QD1 LEU 418 lone 2 85 - 3 - QG GLU 90 - QD1 LEU 118 lone 2 85 - 3 - HG3 PRO 40 - QD1 LEU 418 lone 2 97 - 2 - HG3 PRO 40 - QD1 LEU 118 lone 2 97 - 2 - HG3 MET 83 - QD1 LEU 118 lone 1 60 - 2 - HG3 MET 83 - QD1 LEU 418 lone 1 60 - 2 - HG3 PRO 98 - QD1 LEU 418 lone 1 85 - 1 - HG3 PRO 98 - QD1 LEU 118 lone 1 85 - 1 - Peak 3932 from c13no.peaks (2.13, 0.91, 23.43 ppm; 3.31 A): 2 out of 32 assignments used, quality = 1.00: HB2 LEU 118 + QD2 LEU 118 OK 99 99 - 100 - 3.1=100 HB2 LEU 118 + QD2 LEU 418 OK 78 99 - 79 - 1.8/890=13, 3.0/887=10, 536=9, 533/3.1=8...(37) HG2 PRO 109 - QD2 LEU 418 OK 29 81 - 37 - 2.3/3939=6, ~3940=5, 1.8/3681=4, 2.3/3689=3...(15) HG2 PRO 109 - QD2 LEU 118 OK 29 81 - 37 - 2.3/3939=6, ~3940=5, 1.8/3681=4, 2.3/3689=3...(15) QB GLU 114 - QD2 LEU 118 OK 25 95 - 26 - 4.0/3917=2, 2.5/3879=2, 3880=2, 2.5/3876=2...(8) QB GLU 114 - QD2 LEU 418 OK 24 95 - 26 - 4.0/3917=2, 2.5/3879=2, 3880=2, 2.5/3876=2...(8) QB GLU 85 - QD2 LEU 418 OK 19 100 - 19 - 2.5/3032=2, 3033=2, 3033/2.1=2, 2.5/3030=2...(6) QB GLU 85 - QD2 LEU 118 OK 18 100 - 19 - 2.5/3032=2, 3033=2, 3033/2.1=2, 2.5/3030=2...(6) QB GLN 71 - QD2 LEU 418 OK 16 93 - 17 - 2.5/2617=3, 2.5/2618=2, ~2617=2, ~2618=2...(8) QB GLN 71 - QD2 LEU 118 OK 15 93 - 16 - 2.5/2617=3, 2.5/2618=2, ~2617=2, ~2618=2...(7) HB2 PRO 112 - QD2 LEU 418 OK 11 60 - 18 - 1.8/3796=2, 2.3/3743=1, 3.0/3938=1, 2.3/3777=1...(6) HB2 PRO 112 - QD2 LEU 118 OK 11 60 - 18 - 1.8/3796=2, 2.3/3743=1, 3.0/3938=1, 2.3/3777=1 QB GLN 59 - QD2 LEU 118 poor 9 89 - 10 - 2.5/3934=2, 4.0/851=1, 4.0/3914=1 QB GLN 59 - QD2 LEU 418 lone 8 89 - 10 - 2.5/3934=1, 4.0/3914=1, 4.0/851=1 QB GLU 67 - QD2 LEU 418 lone 8 100 - 8 - QB GLU 67 - QD2 LEU 118 lone 8 100 - 8 - HG3 PRO 97 - QD2 LEU 418 lone 5 65 - 8 - 1.8/3933=2, 2.3/3938=1 HG3 PRO 97 - QD2 LEU 118 lone 5 65 - 8 - 1.8/3933=2, 2.3/3938=1 HB3 GLN 64 - QD2 LEU 418 lone 5 93 - 6 - HB3 GLN 64 - QD2 LEU 118 lone 5 93 - 6 - QG GLU 90 - QD2 LEU 418 lone 4 95 - 4 - QG GLU 90 - QD2 LEU 118 lone 4 95 - 4 - HB2 GLU 60 - QD2 LEU 418 lone 3 100 - 3 - HB2 GLU 60 - QD2 LEU 118 lone 3 100 - 3 - QG GLU 53 - QD2 LEU 418 lone 2 68 - 3 - HG3 MET 83 - QD2 LEU 118 lone 2 76 - 3 - HG3 MET 83 - QD2 LEU 418 lone 2 76 - 3 - QG GLU 53 - QD2 LEU 118 lone 2 68 - 3 - HG3 PRO 40 - QD2 LEU 418 lone 2 90 - 2 - HG3 PRO 40 - QD2 LEU 118 lone 2 90 - 2 - HG3 PRO 98 - QD2 LEU 418 lone 2 71 - 3 - HG3 PRO 98 - QD2 LEU 118 lone 2 71 - 3 - Peak 3933 from c13no.peaks (2.30, 0.91, 23.43 ppm; 3.53 A): 2 out of 18 assignments used, quality = 0.69: QB GLN 107 + QD2 LEU 418 OK 45 100 - 45 - 3935/2.1=10, 3615=8, 2.1/3934=7, ~3936=4...(13) QB GLN 107 + QD2 LEU 118 OK 44 100 - 45 - 3935/2.1=10, 3615=8, 2.1/3934=7, ~3936=4...(13) HG2 PRO 97 - QD2 LEU 418 lone 8 87 - 9 - 3935/2.1=2, 2.3/3938=1, 3385=1 HG2 PRO 97 - QD2 LEU 118 lone 8 87 - 9 - 3935/2.1=2, 2.3/3938=1, 3385=1 HB VAL 88 - QD2 LEU 418 lone 6 81 - 7 - 3935/2.1=1 HB VAL 88 - QD2 LEU 118 lone 6 81 - 7 - 3935/2.1=1 HB2 GLN 64 - QD2 LEU 418 lone 5 85 - 5 - 3935/2.1=1 HB2 GLN 64 - QD2 LEU 118 lone 5 85 - 5 - 3935/2.1=1 HB2 PRO 126 - QD2 LEU 418 lone 4 97 - 4 - HB2 PRO 126 - QD2 LEU 118 lone 4 97 - 4 - QG GLU 125 - QD2 LEU 118 lone 4 100 - 4 - QG GLU 125 - QD2 LEU 418 lone 4 100 - 4 - HB2 LEU 87 - QD2 LEU 418 lone 3 71 - 4 - HB2 LEU 87 - QD2 LEU 118 lone 3 71 - 4 - HG3 GLU 76 - QD2 LEU 418 lone 3 87 - 3 - HG3 GLU 76 - QD2 LEU 118 lone 3 87 - 3 - HG2 GLU 41 - QD2 LEU 418 lone 2 93 - 2 - HG2 GLU 41 - QD2 LEU 118 lone 2 93 - 2 - Peak 3934 from c13no.peaks (2.44, 0.91, 23.43 ppm; 3.71 A): 8 out of 12 assignments used, quality = 0.92: QG GLN 107 + QD2 LEU 418 OK 52 100 - 53 - 2.1/3933=10, 3618=8, 3936/2.1=8, ~3935=6...(16) QG GLN 107 + QD2 LEU 118 OK 52 100 - 52 - 2.1/3933=10, 3618=8, 3936/2.1=8, ~3935=6...(16) HG3 GLN 71 + QD2 LEU 418 OK 25 97 - 26 - 2617=6, 2617/2.1=4, 1.8/2618=3, ~2618=2...(10) HG3 GLN 71 + QD2 LEU 118 OK 24 97 - 25 - 2617=5, 2617/2.1=4, 1.8/2618=3, ~2618=2...(10) HG3 GLN 59 + QD2 LEU 118 OK 15 97 - 15 - 3936/2.1=2, 3.5/851=2, 3.5/3914=2, 1622/7.5=1...(6) HG3 GLN 59 + QD2 LEU 418 OK 13 97 - 14 - 3936/2.1=2, 3.5/3914=2, 3.5/851=2, 1308/4.9=1 HG2 GLU 113 + QD2 LEU 118 OK 11 65 - 17 - 3.6/3938=2, 3936/2.1=1, 5.4/3916=1, 3.0/3929=1 HG2 GLU 113 + QD2 LEU 418 OK 11 65 - 17 - 3.6/3938=2, 3936/2.1=1, 5.4/3916=1, 3.0/3929=1...(6) QG GLN 82 - QD2 LEU 418 lone 10 99 - 10 - 2617=2, 2617/2.1=2, 4.3/3916=1 QG GLN 82 - QD2 LEU 118 lone 10 99 - 10 - 2617=2, 2617/2.1=2, 4.3/3916=1 HG2 GLU 81 - QD2 LEU 118 lone 3 81 - 4 - HG2 GLU 81 - QD2 LEU 418 lone 3 81 - 4 - Peak 3935 from c13no.peaks (2.30, 0.93, 26.66 ppm; 3.38 A): 2 out of 18 assignments used, quality = 0.65: QB GLN 107 + QD1 LEU 418 OK 41 100 - 41 - 3933/2.1=9, 3615=7, 2.1/3936=7, ~3934=4...(14) QB GLN 107 + QD1 LEU 118 OK 41 100 - 41 - 3933/2.1=9, 3615=7, 2.1/3936=7, ~3934=4...(14) HG2 PRO 97 - QD1 LEU 418 lone 6 87 - 7 - 3933/2.1=2 HG2 PRO 97 - QD1 LEU 118 lone 6 87 - 7 - 3933/2.1=2 HB2 GLN 64 - QD1 LEU 418 lone 6 85 - 7 - 4.0/3923=2 HB2 GLN 64 - QD1 LEU 118 lone 6 85 - 6 - 4.0/3923=2 HB VAL 88 - QD1 LEU 418 lone 4 81 - 5 - 3933/2.1=1 HB VAL 88 - QD1 LEU 118 lone 4 81 - 5 - 3933/2.1=1 HB2 PRO 126 - QD1 LEU 418 lone 3 97 - 3 - HB2 PRO 126 - QD1 LEU 118 lone 3 97 - 3 - QG GLU 125 - QD1 LEU 118 lone 3 100 - 3 - QG GLU 125 - QD1 LEU 418 lone 3 100 - 3 - HG2 GLU 41 - QD1 LEU 418 lone 3 93 - 3 - 4.0/3924=1 HG2 GLU 41 - QD1 LEU 118 lone 3 93 - 3 - 4.0/3924=1 HB2 LEU 87 - QD1 LEU 418 lone 2 71 - 3 - HB2 LEU 87 - QD1 LEU 118 lone 2 71 - 3 - HG3 GLU 76 - QD1 LEU 418 lone 2 87 - 2 - HG3 GLU 76 - QD1 LEU 118 lone 2 87 - 2 - Peak 3936 from c13no.peaks (2.44, 0.93, 26.66 ppm; 3.70 A): 6 out of 12 assignments used, quality = 0.91: QG GLN 107 + QD1 LEU 418 OK 54 100 - 54 - 2.1/3935=11, 3618=9, 3934/2.1=8, ~3933=6...(17) QG GLN 107 + QD1 LEU 118 OK 54 100 - 54 - 2.1/3935=11, 3618=9, 3934/2.1=8, ~3933=6...(17) HG3 GLN 71 + QD1 LEU 418 OK 24 97 - 25 - 2617=6, 2617/2.1=4, 1.8/2618=3, ~2618=2...(10) HG3 GLN 71 + QD1 LEU 118 OK 24 97 - 25 - 2617=5, 2617/2.1=4, 1.8/2618=3, ~2618=2...(10) HG3 GLN 59 + QD1 LEU 118 OK 14 97 - 14 - 3934/2.1=2, 1622/7.5=1, 3.5/3919=1, 1308/4.9=1...(7) HG3 GLN 59 + QD1 LEU 418 OK 12 97 - 13 - 3934/2.1=2, 1308/4.9=1, 3.5/3919=1, 1622/7.8=1 QG GLN 82 - QD1 LEU 118 lone 9 99 - 9 - 2617=2, 2617/2.1=2, 3.3/3942=1, 4.3/3921=1 QG GLN 82 - QD1 LEU 418 lone 9 99 - 9 - 2617=2, 2617/2.1=2, 3.3/3942=1, 4.3/3921=1 HG2 GLU 113 - QD1 LEU 118 poor 9 65 - 14 - 3.6/3941=2, 3934/2.1=2, 5.4/3921=1 HG2 GLU 113 - QD1 LEU 418 poor 9 65 - 14 - 3.6/3941=2, 3934/2.1=2, 5.4/3921=1, 3817/4.7=1 HG2 GLU 81 - QD1 LEU 118 lone 3 81 - 4 - HG2 GLU 81 - QD1 LEU 418 lone 3 81 - 4 - Peak 3937 from c13no.peaks (3.95, 0.91, 23.43 ppm; 3.83 A): 8 out of 28 assignments used, quality = 0.91: HA ALA 115 + QD2 LEU 118 OK 35 93 - 37 - 3942/2.1=4, 2.9/3917=4, 2.1/1681=4, 586/4.8=3...(16) HA ALA 115 + QD2 LEU 418 OK 33 93 - 36 - 3942/2.1=4, 2.9/3917=4, 2.1/1681=4, 3884=3...(16) QA GLY 106 + QD2 LEU 418 OK 29 100 - 29 - 4.3/3933=6, 2.5/3915=4, 3942/2.1=4, 5.5/3934=3...(9) QA GLY 106 + QD2 LEU 118 OK 29 100 - 29 - 4.3/3933=6, 2.5/3915=4, 3942/2.1=4, 5.5/3934=3...(9) HA ALA 116 + QD2 LEU 118 OK 22 68 - 32 - 8.3=10, 3.6/1297=4, 3942/2.1=3, 586/4.8=3...(11) HA ALA 116 + QD2 LEU 418 OK 19 68 - 28 - 3.6/1297=3, 3942/2.1=3, 3884=2, 584/4.9=2...(13) QA GLY 121 + QD2 LEU 418 OK 18 68 - 27 - ~3911=7, 2.5/3917=4, ~3913=3, ~1318=3...(10) QA GLY 121 + QD2 LEU 118 OK 18 68 - 26 - ~3911=6, 2.5/3917=4, ~3913=3, ~1318=2...(10) HA GLN 82 - QD2 LEU 418 OK 14 100 - 14 - 3942/2.1=2, 2.9/3916=2, 3.3/2617=1 HA GLN 82 - QD2 LEU 118 OK 14 100 - 14 - 3942/2.1=2, 2.9/3916=2, 3.3/2617=1 HA GLN 59 - QD2 LEU 118 OK 14 100 - 14 - 3942/2.1=1, 4.0/3934=1, 5.9/851=1, 5.9/3914=1 HA GLN 59 - QD2 LEU 418 OK 13 100 - 13 - 3942/2.1=1, 4.0/3934=1 HA PRO 112 - QD2 LEU 418 OK 13 60 - 21 - 2.3/3796=2, 2.3/3794=2, 3.6/3938=2, 3743=1...(8) HA PRO 112 - QD2 LEU 118 OK 13 60 - 21 - 2.3/3796=2, 2.3/3794=2, 3.6/3938=2, 3743=1...(8) HA GLN 105 - QD2 LEU 418 OK 11 76 - 14 - 2.5/3600=2, 8.6/3933=1, 7.0/3915=1, 3942/2.1=1...(7) HA GLN 105 - QD2 LEU 118 OK 10 76 - 14 - 2.5/3600=2, 8.6/3933=1, 7.0/3915=1, 8.6/3934=1...(6) HA GLN 71 - QD2 LEU 418 poor 8 63 - 13 - 3.9/2617=3, 3.9/2618=2, 5.4/3939=2, 2.5/3932=1 HA GLN 71 - QD2 LEU 118 poor 8 63 - 13 - 3.9/2617=3, 3.9/2618=2, 5.4/3939=2, 2.5/3932=1 HA GLN 91 - QD2 LEU 118 lone 7 85 - 8 - 3.0/1159=2 HA GLN 91 - QD2 LEU 418 lone 7 85 - 8 - 3.0/1159=2 HA LEU 89 - QD2 LEU 418 lone 7 92 - 7 - 584/4.9=1 HA LEU 89 - QD2 LEU 118 lone 7 92 - 7 - QD PRO 38 - QD2 LEU 118 lone 6 76 - 8 - ~1517=1, ~1518=1 QD PRO 38 - QD2 LEU 418 lone 6 76 - 8 - ~1517=1, ~1518=1 QA GLY 127 - QD2 LEU 418 lone 3 89 - 3 - QA GLY 127 - QD2 LEU 118 lone 3 89 - 3 - HA ARG 46 - QD2 LEU 418 lone 1 57 - 3 - HA ARG 46 - QD2 LEU 118 lone 1 57 - 3 - Peak 3938 from c13no.peaks (3.81, 0.91, 23.43 ppm; 3.96 A): 14 out of 30 assignments used, quality = 0.93: HA GLU 113 + QD2 LEU 118 OK 24 90 - 27 - 3.6/3916=3, 3845=2, 3941/2.1=2, 5.3/3880=2...(11) HA GLU 113 + QD2 LEU 418 OK 24 90 - 26 - 3.6/3916=3, 3845=2, 3941/2.1=2, 5.3/3880=2...(11) HA VAL 104 + QD2 LEU 418 OK 22 89 - 25 - 3586/3.1=3, 3.0/3917=2, 3941/2.1=2, ~3593=2...(9) HA VAL 104 + QD2 LEU 118 OK 22 89 - 25 - 3586/3.1=3, 3.0/3917=2, 3941/2.1=2, ~3593=2...(8) HD3 PRO 112 + QD2 LEU 418 OK 21 99 - 21 - 2.3/3777=2, 3.0/3796=2, 3.0/3794=2, 3.6/3743=2...(7) HD3 PRO 112 + QD2 LEU 118 OK 21 99 - 21 - 2.3/3777=2, 3.0/3796=2, 3.0/3794=2, 3.6/3743=2...(7) HA3 GLY 110 + QD2 LEU 418 OK 21 100 - 21 - 7.2/3939=3, 3.5/1265=2, 5.1/3685=2, 3.0/1257=2...(9) HA3 GLY 110 + QD2 LEU 118 OK 21 100 - 21 - 7.2/3939=2, 3.5/1265=2, 5.1/3685=2, 3.0/1257=2...(9) HD2 PRO 97 + QD2 LEU 118 OK 14 100 - 14 - 2.3/3933=2, ~3935=1, 1758/6.3=1 HD2 PRO 97 + QD2 LEU 418 OK 14 100 - 14 - 2.3/3933=2, ~3935=1 HA ARG 66 + QD2 LEU 418 OK 11 93 - 12 - 3.0/945=1, 2430=1 HD3 PRO 58 + QD2 LEU 118 OK 11 100 - 11 - 2156/6.3=3, 1623/7.5=1, 575/6.8=1 HA ARG 66 + QD2 LEU 118 OK 11 93 - 12 - 2430=1, 3.0/945=1 HD3 PRO 58 + QD2 LEU 418 OK 10 100 - 10 - 2156/6.4=3, 1623/7.8=1 HA GLU 81 - QD2 LEU 118 lone 5 85 - 6 - 3.6/3916=1 HA GLU 81 - QD2 LEU 418 lone 5 85 - 6 - 3.6/3916=1 HA2 GLY 94 - QD2 LEU 418 lone 5 68 - 7 - HA2 GLY 94 - QD2 LEU 118 lone 5 68 - 7 - HD3 PRO 98 - QD2 LEU 118 lone 5 81 - 6 - HD3 PRO 98 - QD2 LEU 418 lone 5 81 - 6 - HD2 PRO 126 - QD2 LEU 118 lone 4 99 - 4 - HD2 PRO 126 - QD2 LEU 418 lone 4 99 - 4 - HA GLU 54 - QD2 LEU 418 lone 4 89 - 4 - HA GLU 54 - QD2 LEU 118 lone 4 89 - 4 - HA LYS 80 - QD2 LEU 418 lone 2 73 - 3 - HA LYS 80 - QD2 LEU 118 lone 2 73 - 3 - QA GLY 128 - QD2 LEU 418 lone 2 73 - 2 - QA GLY 128 - QD2 LEU 118 lone 2 73 - 2 - HA ARG 48 - QD2 LEU 118 lone 2 83 - 2 - HA ARG 48 - QD2 LEU 418 lone 1 83 - 2 - Peak 3939 from c13no.peaks (3.64, 0.91, 23.43 ppm; 4.35 A): 4 out of 6 assignments used, quality = 0.76: HD2 PRO 109 + QD2 LEU 418 OK 40 76 - 53 - 3940/2.1=14, 1.8/3670=5, 2.3/3681=5, 3675=4...(21) HD2 PRO 109 + QD2 LEU 118 OK 40 76 - 53 - 3940/2.1=14, 1.8/3670=5, 2.3/3681=5, 3675=4...(21) HA ARG 70 + QD2 LEU 418 OK 18 78 - 23 - 3940/2.1=6, 2.9/3917=3, ~3922=2, ~991=2...(8) HA ARG 70 + QD2 LEU 118 OK 18 78 - 23 - 3940/2.1=6, 2.9/3917=3, ~3922=2, ~991=2...(7) HA MET 83 - QD2 LEU 118 poor 8 73 - 10 - 3940/2.1=2, 2975=1 HA MET 83 - QD2 LEU 418 poor 8 73 - 10 - 3940/2.1=2, 2975=1 Peak 3940 from c13no.peaks (3.64, 0.93, 26.66 ppm; 3.66 A): 4 out of 6 assignments used, quality = 0.64: HD2 PRO 109 + QD1 LEU 418 OK 31 76 - 41 - 3939/2.1=8, 3.6/3924=7, 3675=3, 1.8/3670=3...(16) HD2 PRO 109 + QD1 LEU 118 OK 31 76 - 41 - 3939/2.1=8, 3.6/3924=7, 3675=3, 1.8/3670=3...(16) HA ARG 70 + QD1 LEU 418 OK 13 78 - 16 - 3939/2.1=4, 2.9/3922=2, ~3917=1, 6.9/2618=1 HA ARG 70 + QD1 LEU 118 OK 13 78 - 16 - 3939/2.1=4, 2.9/3922=2, ~3917=1, 6.9/2618=1 HA MET 83 - QD1 LEU 118 lone 4 73 - 6 - 3939/2.1=2 HA MET 83 - QD1 LEU 418 lone 4 73 - 6 - 3939/2.1=2 Peak 3941 from c13no.peaks (3.79, 0.93, 26.66 ppm; 3.70 A): 8 out of 24 assignments used, quality = 0.73: HA VAL 104 + QD1 LEU 118 OK 20 99 - 20 - 3586/3.1=3, 3.0/3922=2, ~3593=1, 3938/2.1=1...(6) HA VAL 104 + QD1 LEU 418 OK 20 99 - 20 - 3586/3.1=3, 3.0/3922=2, ~3593=1, 3938/2.1=1...(6) HA GLU 113 + QD1 LEU 118 OK 17 99 - 17 - 3.6/3921=2, 3845/2.1=2, 3822/4.8=1, 3842/7.5=1 HA GLU 113 + QD1 LEU 418 OK 16 99 - 17 - 3.6/3921=2, 3845/2.1=2, 3822/4.7=1, 3842/7.8=1 HD3 PRO 112 + QD1 LEU 418 OK 13 92 - 14 - 3938/2.1=1, 4.8/1265=1 HD3 PRO 112 + QD1 LEU 118 OK 13 92 - 14 - 3938/2.1=1, 4.8/1265=1 HA3 GLY 110 + QD1 LEU 418 OK 11 63 - 17 - 5.3/3924=4, 7.2/3940=2, 3.5/1265=2, 3938/2.1=1...(7) HA3 GLY 110 + QD1 LEU 118 OK 11 63 - 17 - 5.3/3924=4, 7.2/3940=2, 3.5/1265=1, 3938/2.1=1...(7) HA LEU 62 - QD1 LEU 118 lone 9 97 - 9 - 3.0/3923=3, 6.5/3923=1 HA ARG 66 - QD1 LEU 418 lone 9 98 - 9 - HA LEU 62 - QD1 LEU 418 lone 9 97 - 9 - 3.0/3923=3, 6.5/3923=1 HA ARG 66 - QD1 LEU 118 lone 9 98 - 9 - HA2 GLY 94 - QD1 LEU 118 lone 8 100 - 8 - 5.9/3923=2 HA2 GLY 94 - QD1 LEU 418 lone 8 100 - 8 - 5.9/3923=2 HD2 PRO 97 - QD1 LEU 418 lone 6 65 - 9 - 2.3/3935=2, ~3933=1 HD2 PRO 97 - QD1 LEU 118 lone 6 65 - 9 - 2.3/3935=2, ~3933=1 HD3 PRO 58 - QD1 LEU 118 lone 5 73 - 6 - 2156/6.3=2 HD3 PRO 58 - QD1 LEU 418 lone 4 73 - 6 - 2156/6.4=2 HA LEU 84 - QD1 LEU 418 lone 3 63 - 5 - 5.2/3033=1, 5.4/3032=1 HA LEU 84 - QD1 LEU 118 lone 3 63 - 5 - 5.2/3033=1, 5.4/3032=1 HA LYS 80 - QD1 LEU 118 lone 3 100 - 3 - HA LYS 80 - QD1 LEU 418 lone 3 100 - 3 - HA LEU 45 - QD1 LEU 418 lone 1 63 - 2 - HA LEU 45 - QD1 LEU 118 lone 1 63 - 2 - Peak 3942 from c13no.peaks (3.94, 0.93, 26.66 ppm; 3.33 A): 6 out of 22 assignments used, quality = 0.74: HA ALA 115 + QD1 LEU 118 OK 24 99 - 25 - 2.9/3922=3, 3937/2.1=2, 586/4.8=2, ~1681=2...(11) HA ALA 115 + QD1 LEU 418 OK 23 99 - 24 - 2.9/3922=3, 3937/2.1=2, ~1681=2, 586/4.7=2...(11) QA GLY 106 + QD1 LEU 418 OK 21 99 - 21 - 4.3/3935=5, 2.5/3920=3, 5.5/3936=2, 3937/2.1=2...(8) QA GLY 106 + QD1 LEU 118 OK 21 99 - 21 - 4.3/3935=5, 2.5/3920=3, 5.5/3936=2, ~3915=2...(8) HA ALA 116 + QD1 LEU 118 OK 17 83 - 21 - 8.3=7, 586/4.8=2, 3884/2.1=2, 584/4.9=2...(9) HA ALA 116 + QD1 LEU 418 OK 14 83 - 17 - 3884/2.1=2, 8.8/3928=2, 584/4.9=2, 586/4.7=2...(10) HA GLN 82 - QD1 LEU 418 lone 9 99 - 9 - 2.9/3921=1 HA GLN 82 - QD1 LEU 118 lone 9 99 - 9 - 2.9/3921=1 HA GLN 59 - QD1 LEU 118 lone 8 97 - 8 - 4.0/3936=1 HA LEU 65 - QD1 LEU 418 poor 8 65 - 11 - 3.0/2365=2, 3.0/2364=1 HA LEU 65 - QD1 LEU 118 poor 7 65 - 11 - 3.0/2365=2, 3.0/2364=1 HA GLN 59 - QD1 LEU 418 lone 7 97 - 8 - HA GLN 105 - QD1 LEU 418 lone 6 60 - 10 - 8.6/3935=1, 5.4/3941=1 HA GLN 105 - QD1 LEU 118 lone 6 60 - 9 - 8.6/3935=1, 5.4/3941=1 HA LEU 89 - QD1 LEU 418 lone 5 98 - 5 - QD PRO 38 - QD1 LEU 118 lone 5 89 - 6 - HA LEU 89 - QD1 LEU 118 lone 5 98 - 5 - QD PRO 38 - QD1 LEU 418 lone 5 89 - 6 - HA GLN 91 - QD1 LEU 118 lone 5 71 - 7 - 6.9/3923=1 HA GLN 91 - QD1 LEU 418 lone 5 71 - 7 - 6.9/3923=1 QA GLY 127 - QD1 LEU 418 lone 2 76 - 2 - QA GLY 127 - QD1 LEU 118 lone 2 76 - 2 - Peak 3943 from c13no.peaks (3.49, 1.93, 26.98 ppm; 4.42 A): 2 out of 2 assignments used, quality = 0.83: HA VAL 119 + HG LEU 418 OK 59 100 - 59 - 583/5.4=9, ~1311=7, 5.3/888=6, 6.1/3927=6...(18) HA VAL 119 + HG LEU 118 OK 58 100 - 58 - 7.0=25, ~1311=8, 5.3/888=7, ~1310=6...(11) Peak 3944 from c13no.peaks (1.90, 3.49, 67.15 ppm; 3.95 A): 2 out of 20 assignments used, quality = 0.72: HG LEU 96 + HA VAL 419 OK 47 76 - 62 - 2.1/3947=11, 2.1/3948=10, ~3949=9, ~1753=9...(13) HG LEU 96 + HA VAL 119 OK 47 76 - 62 - 2.1/3947=11, 2.1/3948=10, ~3949=9, ~1753=9...(13) QB ALA 61 - HA VAL 419 lone 5 100 - 5 - 1599/3.2=3 QB ALA 61 - HA VAL 119 lone 5 100 - 5 - 1599/3.2=3 HB3 PRO 109 - HA VAL 419 lone 5 97 - 5 - 3685/6.0=1, 3691/5.3=1 HB3 PRO 112 - HA VAL 419 lone 4 97 - 4 - HB3 PRO 109 - HA VAL 119 lone 4 97 - 4 - 3685/6.2=1, 3691/5.3=1 HB3 PRO 112 - HA VAL 119 lone 4 97 - 4 - HB3 ARG 103 - HA VAL 419 lone 3 85 - 4 - HB3 ARG 103 - HA VAL 119 lone 3 85 - 4 - HB3 GLU 113 - HA VAL 419 lone 2 81 - 3 - HB3 GLU 113 - HA VAL 119 lone 2 81 - 3 - QB ARG 46 - HA VAL 419 lone 2 65 - 3 - 4.0/3963=2 QB ARG 46 - HA VAL 119 lone 2 65 - 3 - 4.0/3963=1 HB2 ARG 74 - HA VAL 119 lone 2 73 - 2 - HB2 ARG 74 - HA VAL 419 lone 2 73 - 2 - HB2 ARG 124 - HA VAL 419 lone 1 100 - 1 - HB2 ARG 124 - HA VAL 119 lone 1 100 - 1 - HB2 LYS 80 - HA VAL 419 lone 1 73 - 1 - HB2 LYS 80 - HA VAL 119 lone 1 73 - 1 - Peak 3945 from c13no.peaks (1.58, 3.49, 67.15 ppm; 4.61 A): 2 out of 12 assignments used, quality = 0.96: HB3 LEU 122 + HA VAL 119 OK 80 99 - 81 - 1879=24, 3.1/4006=21, 1.8/1882=20, 3.0/4002=18...(19) HB3 LEU 122 + HA VAL 419 OK 80 99 - 81 - 1879=24, 1.8/1882=21, 3.1/4006=21, 3.0/4002=18...(19) HG12 ILE 100 - HA VAL 119 OK 36 100 - 36 - 2.1/2730=18, 3953/3.2=5, ~1610=2, 3469/3948=2...(8) HG12 ILE 100 - HA VAL 419 OK 36 100 - 36 - 2.1/2730=18, 3953/3.2=4, ~1610=2, 3469/3948=2...(8) QG ARG 66 - HA VAL 419 OK 15 93 - 16 - 3953/3.2=3, ~2425=2, ~3952=2, ~3956=2 QG ARG 66 - HA VAL 119 OK 15 93 - 16 - 3953/3.2=3, ~3952=2, ~2425=2, ~3956=2 QG ARG 74 - HA VAL 119 lone 6 98 - 6 - 3953/3.2=1 QG ARG 74 - HA VAL 419 lone 6 98 - 6 - QB ALA 63 - HA VAL 419 lone 3 63 - 4 - QB ALA 63 - HA VAL 119 lone 3 63 - 4 - ?HB3 LEU 73 - HA VAL 119 lone 0 52 - 1 - ?HB3 LEU 73 - HA VAL 419 lone 0 52 - 1 - Peak 3946 from c13no.peaks (0.90, 3.49, 67.15 ppm; 3.18 A): 8 out of 24 assignments used, quality = 0.94: QD2 LEU 118 + HA VAL 119 OK 32 87 - 37 - 6.2=13, 2.1/3943=9, 6.3/3958=4, ~1311=3...(10) QD2 LEU 118 + HA VAL 419 OK 31 87 - 36 - 2.1/3943=9, 4.9/583=5, 887/5.3=3, 6.3/3958=3...(14) QD1 LEU 122 + HA VAL 419 OK 30 63 - 47 - 4006=13, 2.1/4002=10, 3.1/1882=8, 3.1/1879=7...(14) HB3 LEU 96 + HA VAL 419 OK 29 76 - 39 - 3.0/3944=6, 3.2/3947=5, 3.2/3948=5, ~1753=3...(15) HB3 LEU 96 + HA VAL 119 OK 29 76 - 39 - 3.0/3944=6, 3.2/3947=5, 3.2/3948=5, ~3949=3...(15) QD2 LEU 122 + HA VAL 419 OK 29 60 - 48 - 2.1/4006=15, 2.1/4002=10, 3.1/1882=8, 3.1/1879=7...(13) QD1 LEU 122 + HA VAL 119 OK 29 63 - 46 - 4006=13, 2.1/4002=10, 3.1/1882=7, 3.1/1879=7...(12) QD2 LEU 122 + HA VAL 119 OK 28 60 - 47 - 2.1/4006=15, 2.1/4002=10, 3.1/1882=7, 3.1/1879=7...(11) QG2 ILE 100 - HA VAL 119 OK 17 100 - 17 - 3.0/2730=7, 1610/3.2=3, 3.2/3945=2, 3465/3948=1 QG2 ILE 100 - HA VAL 419 OK 17 100 - 17 - 3.0/2730=7, 1610/3.2=3, 3.2/3945=2, 3465/3948=1 QD1 ILE 100 - HA VAL 419 OK 13 89 - 15 - 2730=7, 2.1/3945=2, ~3953=1, 3472/3948=1 QD1 ILE 100 - HA VAL 119 OK 13 89 - 15 - 2730=7, 2.1/3945=2, ~3953=1, 3472/3948=1 QG1 VAL 88 - HA VAL 419 lone 5 97 - 5 - QG1 VAL 88 - HA VAL 119 lone 5 97 - 5 - QQG VAL 104 - HA VAL 119 lone 3 71 - 4 - QQG VAL 104 - HA VAL 419 lone 3 71 - 4 - ?HB3 LEU 73 - HA VAL 419 lone 1 100 - 1 - ?HB3 LEU 73 - HA VAL 119 lone 1 100 - 1 - QD2 LEU 86 - HA VAL 419 lone 1 99 - 1 - QD2 LEU 86 - HA VAL 119 lone 1 99 - 1 - QG1 VAL 77 - HA VAL 419 lone 1 99 - 1 - QG1 VAL 77 - HA VAL 119 lone 1 99 - 1 - QG2 VAL 77 - HA VAL 419 lone 1 97 - 1 - QG2 VAL 77 - HA VAL 119 lone 1 97 - 1 - Peak 3947 from c13no.peaks (0.55, 3.49, 67.15 ppm; 4.95 A): 2 out of 4 assignments used, quality = 0.98: QD1 LEU 96 + HA VAL 419 OK 85 99 - 86 - 1754/3.2=19, 3319/3.2=18, 2.1/3948=17, 2.1/3944=16...(18) QD1 LEU 96 + HA VAL 119 OK 85 99 - 85 - 1754/3.2=19, 3319/3.2=18, 2.1/3948=17, 2.1/3944=16...(18) ?HB3 LEU 73 - HA VAL 419 poor 9 77 - 12 - 1314/3.0=3, 1754/3.2=3, 3951/3.2=2, 1742/3948=1 ?HB3 LEU 73 - HA VAL 119 poor 9 77 - 12 - 1314/3.0=3, 1754/3.2=3, 3951/3.2=2, 1742/3948=1 Peak 3948 from c13no.peaks (-0.08, 3.49, 67.15 ppm; 5.42 A): 2 out of 2 assignments used, quality = 0.99: QD2 LEU 96 + HA VAL 419 OK 89 99 - 90 - 3949/3.2=24, 1753/3.2=23, 2.1/3947=20, 1315/3.0=19...(20) QD2 LEU 96 + HA VAL 119 OK 89 99 - 90 - 3949/3.2=23, 1753/3.2=23, 2.1/3947=20, 1315/3.0=19...(20) Peak 3949 from c13no.peaks (-0.07, 1.09, 24.72 ppm; 3.29 A): 2 out of 2 assignments used, quality = 0.89: QD2 LEU 96 + QG1 VAL 419 OK 66 100 - 66 - 1744=18, 1753/2.1=15, 2.1/3951=15, ~1754=7...(18) QD2 LEU 96 + QG1 VAL 119 OK 66 100 - 66 - 1744=18, 1753/2.1=15, 2.1/3951=15, ~1754=7...(18) Peak 3950 from c13no.peaks (0.28, 1.09, 24.72 ppm; 4.14 A): 4 out of 8 assignments used, quality = 0.46: QD1 LEU 73 + QG1 VAL 119 OK 15 100 - 15 - 1919/2.1=2, 3.1/3951=2, ~1900=1, ~1754=1 QD1 LEU 73 + QG1 VAL 419 OK 15 100 - 15 - 1919/2.1=2, 3.1/3951=2, ~1900=1, ~1754=1...(6) QD2 LEU 62 + QG1 VAL 119 OK 14 100 - 14 - 1618/8.9=2, 166/3973=2, 2309/163=2, 2312/4.0=1 QD2 LEU 62 + QG1 VAL 419 OK 13 100 - 13 - 166/3973=2, 2309/163=2, 2312/4.0=1 HB3 ARG 44 - QG1 VAL 119 lone 3 95 - 3 - HB3 ARG 44 - QG1 VAL 419 lone 3 95 - 3 - ?HB3 LEU 73 - QG1 VAL 119 lone 0 40 - 0 - ?HB3 LEU 73 - QG1 VAL 419 lone 0 40 - 0 - Peak 3951 from c13no.peaks (0.53, 1.09, 24.72 ppm; 3.20 A): 2 out of 4 assignments used, quality = 0.85: QD1 LEU 96 + QG1 VAL 419 OK 61 99 - 62 - 3319=18, 2.1/3949=15, 1754/2.1=8, ~1753=8...(17) QD1 LEU 96 + QG1 VAL 119 OK 61 99 - 61 - 3319=18, 2.1/3949=15, 1754/2.1=8, ~1753=8...(16) ?HB3 LEU 73 - QG1 VAL 419 lone 7 75 - 9 - 1754/2.1=2, 1314/4.0=1 ?HB3 LEU 73 - QG1 VAL 119 lone 7 75 - 9 - 1754/2.1=2, 1314/4.0=1 Peak 3952 from c13no.peaks (1.85, 1.09, 24.72 ppm; 3.43 A): 6 out of 12 assignments used, quality = 0.94: HB2 LEU 122 + QG1 VAL 119 OK 46 99 - 47 - 1882/3.2=9, 1.8/3953=7, 4.0/1328=6, 3956/2.1=6...(14) HG LEU 96 + QG1 VAL 119 OK 46 85 - 54 - 2.1/3949=17, 2.1/3951=16, ~1753=9, ~1754=8...(9) HG LEU 96 + QG1 VAL 419 OK 45 85 - 54 - 2.1/3949=17, 2.1/3951=16, ~1753=9, ~1754=8...(9) HB2 LEU 122 + QG1 VAL 419 OK 43 99 - 43 - 1882/3.2=9, 1.8/3953=7, 4.0/1328=6, ~1879=6...(13) QB ARG 66 + QG1 VAL 119 OK 16 99 - 16 - 4.0/955=2, 2.1/3953=2, 2425=2, 3956/2.1=2...(6) QB ARG 66 + QG1 VAL 419 OK 16 99 - 16 - 4.0/955=2, 2.1/3953=2, 2425=2, 3956/2.1=2...(6) HG2 GLN 91 - QG1 VAL 119 lone 4 89 - 5 - 4.9/1160=3 HG2 GLN 91 - QG1 VAL 419 lone 4 89 - 4 - 4.9/1160=2 HG2 ARG 103 - QG1 VAL 119 lone 1 78 - 2 - HG2 ARG 103 - QG1 VAL 419 lone 1 78 - 1 - HB2 LYS 80 - QG1 VAL 119 lone 1 87 - 1 - HB2 LYS 80 - QG1 VAL 419 lone 1 87 - 1 - Peak 3953 from c13no.peaks (1.58, 1.09, 24.72 ppm; 3.90 A): 6 out of 12 assignments used, quality = 0.90: HB3 LEU 122 + QG1 VAL 119 OK 50 99 - 51 - 1879/3.2=11, 1.8/3952=9, 4.0/1328=8, ~1882=8...(15) HB3 LEU 122 + QG1 VAL 419 OK 49 99 - 49 - 1879/3.2=11, 1.8/3952=8, 4.0/1328=8, ~1882=8...(13) HG12 ILE 100 + QG1 VAL 119 OK 24 100 - 24 - ~2730=7, 3.2/1610=3, 3945/3.2=3, 3469/3949=2...(8) HG12 ILE 100 + QG1 VAL 419 OK 24 100 - 24 - ~2730=7, 3.2/1610=3, 3945/3.2=3, 3469/3949=2...(8) QG ARG 66 + QG1 VAL 119 OK 17 93 - 18 - 4.2/955=3, 2.1/3952=3, 2411=2, ~3956=2...(7) QG ARG 66 + QG1 VAL 419 OK 16 93 - 17 - 4.2/955=3, 2.1/3952=3, 2411=2, ~3956=2...(7) QG ARG 74 - QG1 VAL 119 lone 5 98 - 6 - 6.4/3950=3 QG ARG 74 - QG1 VAL 419 lone 5 98 - 5 - 6.4/3950=2 QB ALA 63 - QG1 VAL 119 lone 4 63 - 6 - 5.8/3950=3 QB ALA 63 - QG1 VAL 419 lone 4 63 - 6 - 5.8/3950=3 ?HB3 LEU 73 - QG1 VAL 119 lone 0 52 - 1 - ?HB3 LEU 73 - QG1 VAL 419 lone 0 52 - 1 - Peak 3955 from c13no.peaks (1.95, 0.98, 21.81 ppm; 3.83 A): 8 out of 26 assignments used, quality = 0.94: HG LEU 122 + QG2 VAL 119 OK 44 87 - 51 - 4002/3.2=11, ~4006=8, 3.0/3956=6, ~1882=5...(18) HG LEU 122 + QG2 VAL 419 OK 44 87 - 51 - 4002/3.2=11, ~4006=8, 3.0/3956=5, ~1882=5...(18) HG LEU 118 + QG2 VAL 119 OK 33 87 - 38 - 7.5=13, 3943/3.2=10, 5.3/3979=7, 888/6.1=3...(10) HG LEU 118 + QG2 VAL 419 OK 31 87 - 36 - 3943/3.2=10, 5.3/3979=6, 3927/6.0=4, 888/5.7=4...(13) QB ARG 123 + QG2 VAL 119 OK 24 81 - 30 - 2.2/4025=15, ~4028=6, 4031/5.8=4, 5.9/3978=3...(6) QB ARG 123 + QG2 VAL 419 OK 24 81 - 29 - 2.2/4025=15, ~4028=5, 4031/5.7=4, 5.9/3978=3...(6) HB2 LEU 65 + QG2 VAL 419 OK 19 99 - 19 - 3.0/1759=3, 172=2, 1.8/178=2, ~3959=1...(8) HB2 LEU 65 + QG2 VAL 119 OK 19 99 - 19 - 3.0/1759=3, 172=2, 1.8/178=2, ~3959=1...(8) HB2 GLU 53 - QG2 VAL 419 lone 8 81 - 10 - 6.6/250=3, 8.4/3974=2, 6.1/3957=2, 5.7/1760=1 HB2 GLU 53 - QG2 VAL 119 lone 8 81 - 9 - 6.6/250=3, 8.4/3974=2, 6.1/3957=2, 5.7/1760=1 HB3 GLN 101 - QG2 VAL 119 lone 5 100 - 5 - 3513/1754=1, 3515/1753=1 HB3 GLN 101 - QG2 VAL 419 lone 5 100 - 5 - 3513/1754=1, 3515/1753=1 HB2 LEU 93 - QG2 VAL 419 lone 4 78 - 5 - 6.9/3976=1, 3258/1754=1 HB2 LEU 93 - QG2 VAL 119 lone 4 78 - 5 - 6.9/3976=1, 3258/1754=1 QB ARG 46 - QG2 VAL 119 lone 4 63 - 6 - 4.0/679=3 QB ARG 46 - QG2 VAL 419 lone 4 63 - 6 - 4.0/679=3 QB ARG 70 - QG2 VAL 419 lone 3 68 - 5 - ~992=1 QB ARG 70 - QG2 VAL 119 lone 3 68 - 5 - ~992=1 HB3 GLU 125 - QG2 VAL 119 lone 3 89 - 3 - HB VAL 104 - QG2 VAL 119 lone 3 95 - 3 - 3589/1754=1 HB3 GLU 125 - QG2 VAL 419 lone 3 89 - 3 - HB VAL 104 - QG2 VAL 419 lone 3 95 - 3 - 3589/1754=1 HB3 GLU 81 - QG2 VAL 419 lone 2 95 - 2 - HB3 GLU 81 - QG2 VAL 119 lone 1 95 - 2 - HB3 PRO 126 - QG2 VAL 119 lone 1 60 - 2 - HB3 PRO 126 - QG2 VAL 419 lone 1 60 - 1 - Peak 3956 from c13no.peaks (1.85, 0.98, 21.81 ppm; 3.82 A): 4 out of 12 assignments used, quality = 0.96: HG LEU 96 + QG2 VAL 119 OK 57 85 - 68 - 2.1/1753=19, 2.1/1754=17, ~3949=12, ~3951=11...(12) HG LEU 96 + QG2 VAL 419 OK 57 85 - 68 - 2.1/1753=19, 2.1/1754=17, ~3949=12, ~3951=11...(12) HB2 LEU 122 + QG2 VAL 119 OK 54 99 - 55 - 1882/3.2=11, 3952/2.1=8, ~1879=7, ~3953=6...(16) HB2 LEU 122 + QG2 VAL 419 OK 51 99 - 51 - 1882/3.2=11, 3952/2.1=8, ~1879=7, ~3953=6...(15) QB ARG 66 - QG2 VAL 119 OK 20 99 - 20 - 3952/2.1=3, ~3953=2, ~2411=1, 5.5/1759=1...(7) QB ARG 66 - QG2 VAL 419 OK 19 99 - 19 - 3952/2.1=3, ~3953=2, 5.5/1759=2, ~2411=1...(7) HG2 GLN 91 - QG2 VAL 119 lone 4 89 - 4 - 4.9/3979=1, 7.4/3976=1 HG2 GLN 91 - QG2 VAL 419 lone 4 89 - 4 - 4.9/3979=1, 7.4/3976=1 HG2 ARG 103 - QG2 VAL 119 lone 2 78 - 2 - HG2 ARG 103 - QG2 VAL 419 lone 1 78 - 2 - HB2 LYS 80 - QG2 VAL 119 lone 1 87 - 1 - HB2 LYS 80 - QG2 VAL 419 lone 1 87 - 1 - Peak 3957 from c13no.peaks (2.79, 0.98, 21.81 ppm; 4.80 A): 4 out of 10 assignments used, quality = 0.97: HB2 ASP 120 + QG2 VAL 119 OK 68 89 - 77 - 6.6=38, 3.0/1761=18, 4.1/806=14, 1.8/1488=13...(14) HB2 ASP 120 + QG2 VAL 419 OK 68 89 - 77 - 3.0/1761=18, 1491=14, 4.1/806=13, 1496/4.3=13...(17) QB TYR 52 + QG2 VAL 419 OK 51 100 - 51 - 3.9/3974=16, 2.1/250=14, 1307/4.0=4, 2060/1753=4...(12) QB TYR 52 + QG2 VAL 119 OK 49 100 - 49 - 3.9/3974=16, 2.1/250=14, 1307/4.0=4, 2060/1753=4...(11) HB3 TRP 72 - QG2 VAL 419 OK 17 73 - 23 - 1307/4.0=5, 1.8/1756=3, 2643/4.3=3, 1316/7.1=2...(6) HB3 TRP 72 - QG2 VAL 119 OK 16 73 - 21 - 1307/4.0=5, 1.8/1756=3, 2643/4.3=3, 1316/6.6=2...(6) HD3 ARG 78 - QG2 VAL 419 OK 11 92 - 12 - 1307/4.0=4, 804/4.3=1 HB2 ASP 37 - QG2 VAL 419 poor 10 100 - 10 - 4.4/1759=4, 7.2/1518=2, 1307/4.0=1 HB2 ASP 37 - QG2 VAL 119 lone 9 100 - 9 - 4.4/1759=4, 7.2/1518=2, 1307/4.0=1 HD3 ARG 78 - QG2 VAL 119 lone 9 92 - 10 - 1307/4.0=4, 804/4.3=1 Peak 3958 from c13no.peaks (3.49, 1.09, 24.72 ppm; 3.12 A): 2 out of 2 assignments used, quality = 0.99: HA VAL 119 + QG1 VAL 119 OK 96 100 - 96 - 3.2=93, 3.0/1312=12, 3.6/807=8, ~3967=5...(17) HA VAL 119 + QG1 VAL 419 OK 73 100 - 73 - 545=16, 546/2.1=11, 3.0/1312=11, 547/2.1=9...(30) Peak 3959 from c13no.peaks (3.92, 1.09, 24.72 ppm; 3.61 A): 10 out of 12 assignments used, quality = 0.90: HA ALA 116 + QG1 VAL 119 OK 31 98 - 32 - 3883=8, 3960/2.1=4, 1759/2.1=3, 3.6/1298=3...(9) HA ALA 116 + QG1 VAL 419 OK 30 98 - 31 - 3883=8, 3960/2.1=4, 1759/2.1=3, 624/4.3=3...(9) QD PRO 38 + QG1 VAL 419 OK 25 96 - 26 - ~3962=6, 3960/2.1=6, 1759/2.1=4, ~1518=3...(8) QD PRO 38 + QG1 VAL 119 OK 24 96 - 26 - ~3962=6, 3960/2.1=6, 1759/2.1=3, ~1518=3...(8) HA ALA 115 + QG1 VAL 119 OK 19 81 - 24 - 3883=6, 5.4/3883=2, 3960/2.1=2, 1759/2.1=2...(9) HA ALA 115 + QG1 VAL 419 OK 18 81 - 22 - 3883=5, 5.4/3883=2, 3960/2.1=2, 5.4/3881=2...(7) HA LEU 65 + QG1 VAL 419 OK 18 100 - 18 - 1759/2.1=3, 3960/2.1=3, 624/4.3=1, 3.6/944=1 HA LEU 65 + QG1 VAL 119 OK 17 100 - 17 - 1759/2.1=3, 3960/2.1=2, 3.6/944=1, 624/4.3=1 HA LEU 89 + QG1 VAL 119 OK 10 83 - 12 - 3960/2.1=2, 6.4/1160=2, 1759/2.1=1 HA LEU 89 + QG1 VAL 419 OK 10 83 - 12 - 3960/2.1=2, 6.4/1160=2, 1759/2.1=1 HD2 PRO 98 - QG1 VAL 419 poor 10 87 - 11 - 8.0/3949=2, 8.0/3951=2, 1759/2.1=2, 3960/2.1=1 HD2 PRO 98 - QG1 VAL 119 poor 10 87 - 11 - 8.0/3949=2, 8.0/3951=2, 1759/2.1=2, 3960/2.1=1 Peak 3960 from c13no.peaks (3.92, 2.27, 32.13 ppm; 3.56 A): 8 out of 12 assignments used, quality = 0.83: QD PRO 38 + HB VAL 419 OK 31 96 - 33 - 3.4/3962=11, 1531=5, 3959/2.1=4, 1759/2.1=3...(8) QD PRO 38 + HB VAL 119 OK 30 96 - 32 - 3.4/3962=11, 1531=5, 3959/2.1=4, 1759/2.1=3...(8) HA ALA 116 + HB VAL 119 OK 22 98 - 23 - 3883/2.1=6, 1759/2.1=3, 3890=3, 624/4.5=2...(7) HA ALA 116 + HB VAL 419 OK 22 98 - 22 - 3883/2.1=6, 1759/2.1=3, 3890=3, 624/4.4=2...(7) HA LEU 65 + HB VAL 419 OK 14 100 - 14 - 1759/2.1=3, 3959/2.1=3, 624/4.4=1 HA LEU 65 + HB VAL 119 OK 13 100 - 13 - 1759/2.1=3, 3959/2.1=3, 624/4.5=1 HA ALA 115 + HB VAL 119 OK 12 81 - 15 - 3883/2.1=4, 1759/2.1=2, 3890=2, 624/4.5=1 HA ALA 115 + HB VAL 419 OK 12 81 - 15 - 3883/2.1=4, 1759/2.1=2, 3890=2, 624/4.4=1 HA LEU 89 - HB VAL 419 poor 10 83 - 12 - 3959/2.1=2, 362=1, 1759/2.1=1 HA LEU 89 - HB VAL 119 poor 10 83 - 12 - 3959/2.1=2, 362=1, 1759/2.1=1 HD2 PRO 98 - HB VAL 419 lone 6 87 - 7 - 1759/2.1=2, 3959/2.1=1, ~1758=1 HD2 PRO 98 - HB VAL 119 lone 6 87 - 7 - 1759/2.1=2, 3959/2.1=1, ~1758=1 Peak 3962 from c13no.peaks (4.53, 2.27, 32.13 ppm; 3.68 A): 0 out of 4 assignments used, low quality = 0.40: HA PRO 38 - HB VAL 419 OK 23 99 - 23 - 3.4/3960=4, 2=4, ~1518=4, 2.3/1073=2...(10) HA PRO 38 - HB VAL 119 OK 22 99 - 23 - 3.4/3960=4, 2=4, ~1518=3, 2.3/1073=2...(9) HA CYS 49 - HB VAL 419 lone 2 100 - 2 - HA CYS 49 - HB VAL 119 lone 2 100 - 2 - Peak 3963 from c13no.peaks (7.65, 3.49, 67.15 ppm; 4.74 A): 2 out of 8 assignments used, quality = 0.98: H LEU 122 + HA VAL 419 OK 87 100 - 87 - 616=25, 4.8/4006=15, 4.0/1882=14, 1328/3.2=14...(24) H LEU 122 + HA VAL 119 OK 85 100 - 86 - 616=25, 4.8/4006=15, 1328/3.2=14, 4.0/1882=14...(23) H PHE 47 - HA VAL 419 OK 20 100 - 20 - 679/3.2=8, 132/3.6=3, 3911/6.8=1, 617/6.9=1 H PHE 47 - HA VAL 119 OK 20 100 - 20 - 679/3.2=7, 132/3.6=3, 3911/7.0=1, 617/6.9=1 HE21 GLN 64 - HA VAL 419 OK 13 100 - 13 - 3978/3.2=2, 3911/6.8=1, 918/6.1=1 HE21 GLN 64 - HA VAL 119 OK 13 100 - 13 - 3978/3.2=2, 918/6.1=1, 3911/7.0=1 HE21 GLN 101 - HA VAL 419 poor 6 60 - 11 - 8.4/2730=4, 1202/3948=1, 1201/3947=1 HE21 GLN 101 - HA VAL 119 poor 6 60 - 11 - 8.4/2730=4, 1202/3948=1, 1201/3947=1 Peak 3964 from c13no.peaks (7.90, 3.49, 67.15 ppm; 3.76 A): 2 out of 8 assignments used, quality = 1.00: H VAL 119 + HA VAL 119 OK 100 100 - 100 - 3.0=100 H VAL 119 + HA VAL 419 OK 85 100 - 85 - 583=22, 1312/3.2=14, 599/3.6=13, 3967/3.0=12...(28) H GLN 91 - HA VAL 119 OK 16 89 - 17 - 1160/3.2=5, 3967/3.0=2, 3979/3.2=2, 599/3.6=2 H GLN 91 - HA VAL 419 OK 15 89 - 17 - 1160/3.2=4, 3967/3.0=2, 3979/3.2=2, 599/3.6=2...(6) H GLU 85 - HA VAL 419 lone 2 60 - 4 - 1089/3.2=1 H GLU 85 - HA VAL 119 lone 2 60 - 4 - H ALA 42 - HA VAL 419 lone 2 68 - 2 - H ALA 42 - HA VAL 119 lone 1 68 - 2 - Peak 3965 from c13no.peaks (8.40, 3.49, 67.15 ppm; 4.41 A): 2 out of 6 assignments used, quality = 0.99: H ASP 120 + HA VAL 119 OK 95 95 - 100 - 3.6=100 H ASP 120 + HA VAL 419 OK 84 95 - 89 - 623=21, 532/3.0=18, 3968/3.0=14, 4.3/3958=14...(22) H ALA 55 - HA VAL 419 OK 15 100 - 15 - 3968/3.0=3, 3981/3.2=3, 3970/3.2=2, 532/3.0=2 H ALA 55 - HA VAL 119 OK 15 100 - 15 - 3968/3.0=3, 3981/3.2=2, 3970/3.2=2, 532/3.0=2 H ARG 44 - HA VAL 419 lone 3 78 - 4 - H ARG 44 - HA VAL 119 lone 3 78 - 4 - Peak 3966 from c13no.peaks (6.90, 2.27, 32.13 ppm; 4.66 A): 4 out of 12 assignments used, quality = 0.97: HZ PHE 92 + HB VAL 419 OK 68 99 - 69 - 174/2.1=20, 181/2.1=17, ~3973=13, ~163=12...(14) HZ PHE 92 + HB VAL 119 OK 67 99 - 68 - 174/2.1=20, 181/2.1=17, ~3973=14, ~163=12...(13) QD PHE 92 + HB VAL 419 OK 47 83 - 57 - ~3973=13, 151/2.1=13, ~163=12, ~3977=9...(11) QD PHE 92 + HB VAL 119 OK 47 83 - 57 - ~3973=14, 151/2.1=13, ~163=12, ~3977=9...(12) HE22 GLN 59 - HB VAL 119 OK 16 90 - 18 - 3976/2.1=2, 3972/2.1=2, 627/4.0=2, 855/6.4=2...(8) HE22 GLN 59 - HB VAL 419 OK 15 90 - 16 - 3976/2.1=2, 3972/2.1=2, 627/4.0=2, 855/8.3=1...(6) H PHE 50 - HB VAL 419 OK 12 100 - 11 - 628/4.4=2, 3.6/3962=2, 4.6/275=1, 3976/2.1=1 H PHE 50 - HB VAL 119 OK 11 100 - 11 - 628/4.5=2, 3.6/3962=2, 4.6/275=1, 3976/2.1=1 HE22 GLN 107 - HB VAL 119 OK 11 100 - 11 - 3914/6.6=3, 3919/6.6=2, 628/4.5=1, 3972/2.1=1 HE22 GLN 107 - HB VAL 419 OK 10 100 - 10 - 3914/7.4=2, 3919/7.4=2, 628/4.4=1, 3976/2.1=1...(6) HE22 GLN 64 - HB VAL 119 lone 6 65 - 9 - ~3978=2, ~3963=1 HE22 GLN 64 - HB VAL 419 lone 6 65 - 9 - ~3978=2, ~3963=1 Peak 3967 from c13no.peaks (7.90, 2.27, 32.13 ppm; 3.41 A): 2 out of 8 assignments used, quality = 0.95: H VAL 119 + HB VAL 119 OK 83 100 - 83 - 4.0=64, 1312/2.1=17, 3979/2.1=13, ~3958=8...(15) H VAL 119 + HB VAL 419 OK 73 100 - 73 - 1312/2.1=16, 583/3.0=11, 1309=11, 3979/2.1=11...(20) H GLN 91 - HB VAL 119 OK 14 89 - 16 - 1160/2.1=5, 3979/2.1=2, 3964/3.0=2, 599/4.5=1 H GLN 91 - HB VAL 419 OK 14 89 - 15 - 1160/2.1=4, 3979/2.1=2, 3964/3.0=2, 599/4.4=1 H GLU 85 - HB VAL 419 lone 2 60 - 3 - H GLU 85 - HB VAL 119 lone 2 60 - 3 - H ALA 42 - HB VAL 419 lone 2 68 - 2 - H ALA 42 - HB VAL 119 lone 2 68 - 2 - Peak 3968 from c13no.peaks (8.40, 2.27, 32.13 ppm; 3.78 A): 4 out of 6 assignments used, quality = 0.95: H ASP 120 + HB VAL 119 OK 77 95 - 81 - 4.5=61, 807/2.1=15, 3981/2.1=14, 532/4.0=10...(12) H ASP 120 + HB VAL 419 OK 70 95 - 75 - 805=13, 806/2.1=13, 807/2.1=13, 623/3.0=11...(18) H ALA 55 + HB VAL 419 OK 15 100 - 15 - 809=3, 3981/2.1=2, 3970/2.1=2, 3965/3.0=2 H ALA 55 + HB VAL 119 OK 14 100 - 14 - 809=3, 3981/2.1=2, 3970/2.1=2, 3965/3.0=2 H ARG 44 - HB VAL 419 lone 3 78 - 4 - H ARG 44 - HB VAL 119 lone 3 78 - 4 - Peak 3969 from c13no.peaks (7.91, 1.09, 24.72 ppm; 3.01 A): 4 out of 6 assignments used, quality = 0.93: H VAL 119 + QG1 VAL 119 OK 69 99 - 70 - 4.0=42, 3.0/3958=13, 3967/2.1=11, 3979/2.1=9...(16) H VAL 119 + QG1 VAL 419 OK 66 99 - 67 - 1312=21, 3.0/3958=10, 3967/2.1=9, 583/3.2=8...(18) H GLN 91 + QG1 VAL 119 OK 16 99 - 16 - 1160=5, 3967/2.1=2, 3979/2.1=2, 8.6/3973=1 H GLN 91 + QG1 VAL 419 OK 16 99 - 16 - 1160=4, 3967/2.1=2, 3979/2.1=2, 8.6/3973=1 H GLY 128 - QG1 VAL 119 lone 0 60 - 0 - H GLY 128 - QG1 VAL 419 lone 0 60 - 0 - Peak 3970 from c13no.peaks (8.40, 1.09, 24.72 ppm; 3.94 A): 2 out of 6 assignments used, quality = 0.97: H ASP 120 + QG1 VAL 119 OK 87 95 - 92 - 4.3=75, 3.6/3958=18, 3968/2.1=16, 3981/2.1=15...(17) H ASP 120 + QG1 VAL 419 OK 74 95 - 79 - 807=19, 3968/2.1=14, 3.6/3958=14, 806/2.1=14...(18) H ALA 55 - QG1 VAL 419 OK 12 100 - 12 - 3968/2.1=3, 3981/2.1=3, 3965/3.2=2, 532/4.0=1 H ALA 55 - QG1 VAL 119 OK 12 100 - 12 - 3968/2.1=3, 3981/2.1=3, 3965/3.2=2, 532/4.0=1 H ARG 44 - QG1 VAL 419 lone 3 78 - 4 - H ARG 44 - QG1 VAL 119 lone 3 78 - 4 - Peak 3972 from c13no.peaks (6.91, 1.09, 24.72 ppm; 3.55 A): 4 out of 12 assignments used, quality = 0.94: HZ PHE 92 + QG1 VAL 119 OK 53 92 - 58 - 174=19, 2.2/3973=14, 181/2.1=11, ~3977=5...(14) HZ PHE 92 + QG1 VAL 419 OK 53 92 - 58 - 174=19, 2.2/3973=14, 181/2.1=11, ~3977=5...(14) QD PHE 92 + QG1 VAL 119 OK 48 97 - 50 - 2.2/3973=14, 3.8/174=9, 151=7, ~3977=5...(15) QD PHE 92 + QG1 VAL 419 OK 48 97 - 50 - 2.2/3973=14, 3.8/174=9, 151=7, ~3977=5...(15) H LEU 96 - QG1 VAL 119 OK 16 63 - 25 - 4.8/3949=8, 4.8/3951=7, 5.2/3952=3, 3976/2.1=2...(8) H LEU 96 - QG1 VAL 419 OK 16 63 - 25 - 4.8/3949=8, 4.8/3951=7, 5.2/3952=3, 3976/2.1=2...(8) HE22 GLN 59 - QG1 VAL 119 OK 16 99 - 16 - 3976/2.1=2, 627/4.0=1, 8.9/2139=1, 8.9/2133=1...(7) HE22 GLN 59 - QG1 VAL 419 OK 14 99 - 15 - 3976/2.1=2, 627/4.0=1, 8.9/2139=1, 8.9/2133=1...(6) HE22 GLN 107 - QG1 VAL 119 lone 7 99 - 7 - 3914/6.3=1, 3919/6.3=1 HE22 GLN 107 - QG1 VAL 419 lone 7 99 - 7 - 3914/6.4=1, 3919/6.4=1 H PHE 50 - QG1 VAL 119 lone 5 96 - 5 - H PHE 50 - QG1 VAL 419 lone 4 96 - 5 - Peak 3973 from c13no.peaks (7.05, 1.09, 24.72 ppm; 3.61 A): 4 out of 4 assignments used, quality = 0.89: QE PHE 92 + QG1 VAL 119 OK 63 99 - 64 - 163=19, 2.2/174=14, 3977/2.1=8, ~181=7...(21) QE PHE 92 + QG1 VAL 419 OK 63 99 - 64 - 163=19, 2.2/174=15, 3977/2.1=8, ~181=7...(21) HD2 HIS 51 + QG1 VAL 119 OK 10 85 - 12 - 65/4.3=5, 3977/2.1=2, 582/4.0=2 HD2 HIS 51 + QG1 VAL 419 OK 10 85 - 12 - 65/4.3=5, 3977/2.1=2, 582/4.0=2 Peak 3974 from c13no.peaks (6.55, 0.98, 21.81 ppm; 4.11 A): 2 out of 2 assignments used, quality = 0.80: QE TYR 52 + QG2 VAL 419 OK 56 96 - 58 - 238=16, 3975/2.1=12, 2.2/250=12, 240/1753=4...(21) QE TYR 52 + QG2 VAL 119 OK 55 96 - 58 - 238=16, 3975/2.1=12, 2.2/250=12, 240/1753=4...(21) Peak 3975 from c13no.peaks (6.55, 1.09, 24.72 ppm; 5.13 A): 2 out of 2 assignments used, quality = 0.85: QE TYR 52 + QG1 VAL 119 OK 62 96 - 65 - 3974/2.1=24, ~250=11, 240/3949=5, 109/3973=4...(21) QE TYR 52 + QG1 VAL 419 OK 62 96 - 65 - 3974/2.1=24, ~250=11, 240/3949=5, 109/3973=4...(22) Peak 3976 from c13no.peaks (6.91, 0.98, 21.81 ppm; 3.97 A): 4 out of 12 assignments used, quality = 0.96: HZ PHE 92 + QG2 VAL 119 OK 57 92 - 62 - 181=17, 174/2.1=16, ~3973=10, 2.2/3977=10...(16) HZ PHE 92 + QG2 VAL 419 OK 57 92 - 62 - 181=17, 174/2.1=16, ~3973=10, 2.2/3977=10...(15) QD PHE 92 + QG2 VAL 419 OK 53 97 - 55 - 151/2.1=12, ~3973=10, 2.2/3977=10, 3.8/181=9...(12) QD PHE 92 + QG2 VAL 119 OK 53 97 - 55 - 151/2.1=12, ~3973=10, 2.2/3977=10, 3.8/181=9...(12) H LEU 96 - QG2 VAL 419 OK 19 63 - 31 - 4.8/1753=10, 4.8/1754=9, 5.2/3956=4, 3.0/1760=3...(7) HE22 GLN 59 - QG2 VAL 119 OK 19 99 - 20 - 3972/2.1=2, 6.9/841=2, 627/4.0=2, 855/6.9=2...(10) H LEU 96 - QG2 VAL 119 OK 19 63 - 31 - 4.8/1753=10, 4.8/1754=9, 5.2/3956=4, 3.0/1760=3...(7) HE22 GLN 59 - QG2 VAL 419 OK 18 99 - 18 - 3972/2.1=2, 6.9/841=2, 855/6.5=2, 627/4.0=2...(8) HE22 GLN 107 - QG2 VAL 119 lone 9 99 - 9 - 3914/6.3=2, 3919/6.3=2 HE22 GLN 107 - QG2 VAL 419 lone 8 99 - 9 - 3914/6.4=2, 3919/6.4=2 H PHE 50 - QG2 VAL 419 lone 8 96 - 8 - 628/4.3=1, 4.6/283=1 H PHE 50 - QG2 VAL 119 lone 8 96 - 8 - 628/4.3=1, 4.6/283=1 Peak 3977 from c13no.peaks (7.05, 0.98, 21.81 ppm; 4.50 A): 2 out of 6 assignments used, quality = 0.92: QE PHE 92 + QG2 VAL 419 OK 72 100 - 73 - 3973/2.1=19, 2.2/181=16, ~174=13, ~151=10...(21) QE PHE 92 + QG2 VAL 119 OK 72 100 - 72 - 3973/2.1=19, 2.2/181=16, ~174=13, ~151=10...(20) HD2 HIS 51 - QG2 VAL 419 OK 22 97 - 23 - 65/4.3=8, 3973/2.1=3, 8.1/250=3, 582/4.0=3...(6) HD2 HIS 51 - QG2 VAL 119 OK 22 97 - 23 - 65/4.3=9, 3973/2.1=3, 8.1/250=3, 582/4.0=3...(6) QD PHE 50 - QG2 VAL 119 OK 14 76 - 18 - 8.2/250=3, 2.2/270=2, 79/4.3=2, 283=2...(7) QD PHE 50 - QG2 VAL 419 OK 13 76 - 17 - 8.2/250=3, 2.2/270=2, 79/4.3=2, 283=2...(7) Peak 3978 from c13no.peaks (7.65, 0.98, 21.81 ppm; 5.02 A): 2 out of 8 assignments used, quality = 0.95: H LEU 122 + QG2 VAL 119 OK 78 100 - 78 - 616/3.2=21, 1328/2.1=19, 8.8=18, 594/4.3=13...(21) H LEU 122 + QG2 VAL 419 OK 76 100 - 76 - 616/3.2=21, 1328/2.1=19, 594/4.3=13, 614/5.7=10...(20) H PHE 47 - QG2 VAL 119 OK 22 100 - 22 - 679=7, 3963/3.2=3, 132/4.3=2, 617/6.6=1...(7) H PHE 47 - QG2 VAL 419 OK 21 100 - 21 - 679=7, 3963/3.2=3, 132/4.3=3, 3911/6.7=2...(7) HE21 GLN 64 - QG2 VAL 119 OK 16 100 - 16 - 3963/3.2=2, 7.8/1759=1, 918/6.5=1, 3911/7.5=1 HE21 GLN 64 - QG2 VAL 419 OK 16 100 - 16 - 3963/3.2=2, 3911/6.7=1, 7.8/1759=1, 918/6.0=1 HE21 GLN 101 - QG2 VAL 119 lone 6 60 - 9 - 1202/1753=2, 1201/1754=1 HE21 GLN 101 - QG2 VAL 419 lone 5 60 - 9 - 1202/1753=2, 1201/1754=1 Peak 3979 from c13no.peaks (7.90, 0.98, 21.81 ppm; 3.67 A): 2 out of 8 assignments used, quality = 0.98: H VAL 119 + QG2 VAL 119 OK 91 100 - 91 - 4.0=76, 1312/2.1=19, 3967/2.1=16, ~3958=10...(20) H VAL 119 + QG2 VAL 419 OK 78 100 - 78 - 1312/2.1=18, 3967/2.1=14, 3.0/1757=14, 583/3.2=12...(24) H GLN 91 - QG2 VAL 119 OK 17 89 - 19 - 1160/2.1=6, 3967/2.1=3, 3964/3.2=2, 6.5/3976=1...(7) H GLN 91 - QG2 VAL 419 OK 16 89 - 18 - 1160/2.1=5, 3967/2.1=3, 3964/3.2=2, 6.5/3976=1...(7) H GLU 85 - QG2 VAL 419 lone 3 60 - 5 - 1089/2.1=1 H GLU 85 - QG2 VAL 119 lone 3 60 - 5 - 1089/2.1=1 H ALA 42 - QG2 VAL 419 lone 2 68 - 3 - H ALA 42 - QG2 VAL 119 lone 2 68 - 3 - Peak 3981 from c13no.peaks (8.40, 0.98, 21.81 ppm; 3.89 A): 2 out of 6 assignments used, quality = 0.96: H ASP 120 + QG2 VAL 119 OK 84 95 - 89 - 4.3=72, 807/2.1=16, 3968/2.1=15, 2.9/1761=13...(17) H ASP 120 + QG2 VAL 419 OK 75 95 - 79 - 806=18, 3968/2.1=14, 807/2.1=13, 2.9/1761=13...(20) H ALA 55 - QG2 VAL 419 OK 14 100 - 14 - 3968/2.1=3, 3970/2.1=2, 3965/3.2=2, 3.6/1758=1 H ALA 55 - QG2 VAL 119 OK 14 100 - 14 - 3968/2.1=3, 3970/2.1=2, 3965/3.2=2, 3.6/1758=1 H ARG 44 - QG2 VAL 419 lone 5 78 - 6 - 3.5/1633=1 H ARG 44 - QG2 VAL 119 lone 5 78 - 6 - 3.5/1633=1 Peak 3982 from c13no.peaks (7.65, 3.98, 46.40 ppm; 4.29 A): 2 out of 20 assignments used, quality = 1.00: H LEU 122 + QA GLY 121 OK 100 100 - 100 - 2.5=100 H LEU 122 + QA GLY 421 OK 80 100 - 81 - 592/2.5=16, 615=12, 614/4.4=10, 1326/5.3=8...(27) H PHE 47 - QA GLY 421 OK 20 100 - 20 - 617/2.5=3, 679/7.0=2, 672=2, 3984/4.4=2...(10) H PHE 47 - QA GLY 121 OK 19 100 - 19 - 617/2.5=3, 679/6.4=3, 672=2, 3984/4.3=2...(10) HE21 GLN 64 - QA GLY 421 OK 13 100 - 13 - 3984/4.4=2, 917/5.3=2, 617/2.5=2, 3986/5.3=1 HE21 GLN 64 - QA GLY 121 OK 13 100 - 13 - 3984/4.3=2, 917/5.4=2, 617/2.5=1, 3986/5.4=1 H LEU 122 - QA GLY 406 poor 7 70 - 10 - 3585/5.8=3, 615=1 H LEU 122 - QA GLY 106 poor 7 70 - 10 - 3585/5.6=3, 615=1 HE21 GLN 101 - QA GLY 421 lone 4 65 - 5 - HE21 GLN 101 - QA GLY 121 lone 4 65 - 5 - HE21 GLN 101 - QA GLY 406 lone 3 39 - 8 - ~4104=2, ~1227=2, ~4108=1 HE21 GLN 101 - QA GLY 106 lone 3 39 - 8 - ~4104=2, ~1227=2, ~4108=1 H PHE 47 - QA GLY 406 lone 3 70 - 4 - 3585/5.8=1 H PHE 47 - QA GLY 106 lone 3 70 - 4 - 3585/5.6=1 HE21 GLN 59 - QA GLY 121 lone 2 57 - 4 - HE21 GLN 59 - QA GLY 106 lone 2 33 - 6 - HE21 GLN 59 - QA GLY 421 lone 2 57 - 4 - HE21 GLN 59 - QA GLY 406 lone 2 33 - 6 - HE21 GLN 64 - QA GLY 406 lone 2 70 - 2 - 3585/5.8=1 HE21 GLN 64 - QA GLY 106 lone 2 70 - 2 - 3585/5.6=1 Peak 3983 from c13no.peaks (7.97, 3.98, 46.40 ppm; 3.63 A): 2 out of 24 assignments used, quality = 1.00: H GLY 121 + QA GLY 121 OK 99 99 - 100 - 2.5=100 H GLY 121 + QA GLY 421 OK 55 99 - 56 - 592/2.7=12, 620=8, 618/4.4=7, 596/5.2=6...(20) H VAL 104 - QA GLY 106 OK 22 69 - 32 - 7.9=10, 3604/4.4=5, 494/5.3=5, 726/5.6=4...(10) H VAL 104 - QA GLY 406 OK 16 69 - 23 - 3604/4.4=4, 494/5.4=4, 3582/5.8=3, ~3573=2...(9) H VAL 104 - QA GLY 421 OK 11 99 - 12 - ~3585=3, 592/2.7=2 H VAL 104 - QA GLY 121 OK 11 99 - 11 - ~3585=3, 592/2.5=2 H ARG 70 - QA GLY 421 lone 6 97 - 6 - H ARG 70 - QA GLY 121 lone 6 97 - 6 - H GLY 121 - QA GLY 406 lone 5 69 - 7 - 620=1 H GLY 121 - QA GLY 106 lone 5 69 - 7 - 620=1 H ARG 70 - QA GLY 106 lone 4 65 - 6 - ~529=1 H ALA 115 - QA GLY 421 lone 4 71 - 5 - 592/2.7=1 H ARG 70 - QA GLY 406 lone 4 65 - 6 - ~529=1 H ALA 115 - QA GLY 121 lone 4 71 - 5 - 592/2.5=1 H LEU 73 - QA GLY 106 lone 4 51 - 7 - ~530=1 H LEU 73 - QA GLY 406 lone 4 51 - 7 - ~530=1 H LEU 73 - QA GLY 121 lone 3 83 - 4 - H LEU 73 - QA GLY 421 lone 3 83 - 4 - H ALA 115 - QA GLY 106 lone 2 43 - 5 - 566/2.5=2 H ALA 115 - QA GLY 406 lone 2 43 - 5 - 566/2.8=2 H GLU 41 - QA GLY 421 lone 2 98 - 2 - H GLU 41 - QA GLY 121 lone 2 98 - 2 - H GLU 41 - QA GLY 406 lone 2 66 - 2 - H GLU 41 - QA GLY 106 lone 2 66 - 2 - Peak 3984 from c13no.peaks (7.65, 4.31, 56.18 ppm; 3.71 A): 2 out of 10 assignments used, quality = 1.00: H LEU 122 + HA LEU 122 OK 100 100 - 100 - 3.0=100 H LEU 122 + HA LEU 422 OK 78 100 - 78 - 1326/3.0=13, 613=11, 1327/3.0=11, 593/3.6=9...(27) HE21 GLN 64 - HA LEU 422 OK 21 100 - 21 - 3.5/2349=2, 917/3.0=2, 185=2, 3.5/2329=2...(11) HE21 GLN 64 - HA LEU 122 OK 20 100 - 20 - 3.5/2349=2, 917/3.0=2, 185=2, 3986/3.0=2...(10) H PHE 47 - HA LEU 422 OK 16 100 - 15 - 3986/3.0=2, 3987/3.0=2, ~1974=2, 3995/4.0=2...(8) H PHE 47 - HA LEU 122 OK 15 100 - 15 - 3986/3.0=2, 3987/3.0=2, ~1974=2, 3995/4.0=2...(7) HE21 GLN 101 - HA LEU 422 lone 4 65 - 7 - HE21 GLN 101 - HA LEU 122 lone 4 65 - 6 - HE21 GLN 59 - HA LEU 122 lone 1 57 - 2 - HE21 GLN 59 - HA LEU 422 lone 1 57 - 2 - Peak 3985 from c13no.peaks (7.79, 4.31, 56.18 ppm; 3.55 A): 2 out of 8 assignments used, quality = 0.99: H ARG 123 + HA LEU 122 OK 97 98 - 99 - 3.6=99, 603/3.0=10, 1884/3.0=5, 5.0/934=4...(17) H ARG 123 + HA LEU 422 OK 57 98 - 58 - 603/2.9=8, 611=7, 4.6/4001=6, 4.6/562=5...(28) H ALA 61 - HA LEU 422 lone 6 99 - 6 - 873=1 H ALA 61 - HA LEU 122 lone 6 99 - 6 - 873=1 H VAL 77 - HA LEU 422 lone 2 93 - 2 - H VAL 77 - HA LEU 122 lone 2 93 - 2 - H GLY 94 - HA LEU 422 lone 1 83 - 1 - H GLY 94 - HA LEU 122 lone 1 83 - 1 - Peak 3986 from c13no.peaks (7.66, 1.85, 42.42 ppm; 3.62 A): 2 out of 6 assignments used, quality = 0.97: H LEU 122 + HB2 LEU 122 OK 87 97 - 90 - 4.0=72, 1327/1.8=15, 3995/3.1=11, 1324/3.0=9...(25) H LEU 122 + HB2 LEU 422 OK 79 97 - 82 - 1326=16, 1327/1.8=14, 3995/3.1=11, 3.0/562=10...(32) H PHE 47 - HB2 LEU 422 OK 15 99 - 15 - ~1974=2, 677/3.0=2, 3995/3.1=2, 3987/1.8=2...(6) H PHE 47 - HB2 LEU 122 OK 15 99 - 15 - ~1974=2, 677/3.0=2, 3995/3.1=2, 3987/1.8=2...(6) HE21 GLN 64 - HB2 LEU 422 OK 13 100 - 13 - 3984/3.0=2, 917/1.8=2, 3995/3.1=2, 3988/3.0=1...(6) HE21 GLN 64 - HB2 LEU 122 OK 13 100 - 13 - 917/1.8=2, 3984/3.0=2, 3995/3.1=2, 3988/3.0=1...(6) Peak 3987 from c13no.peaks (7.64, 1.57, 42.42 ppm; 4.00 A): 2 out of 14 assignments used, quality = 1.00: H LEU 122 + HB3 LEU 122 OK 99 100 - 99 - 4.0=97, 1326/1.8=19, 1324/3.0=11, 3995/3.1=10...(28) H LEU 122 + HB3 LEU 422 OK 86 100 - 87 - 1326/1.8=18, 1327=17, 3.0/4001=12, 1324/3.0=11...(34) HE21 GLN 64 - HB3 LEU 422 OK 21 96 - 22 - 3984/3.0=3, 917=2, 3986/1.8=2, 3.5/2326=2...(9) HE21 GLN 64 - HB3 LEU 122 OK 21 96 - 22 - 3984/3.0=2, 917=2, 3986/1.8=2, 3.5/2326=2...(8) H PHE 47 - HB3 LEU 422 OK 20 97 - 21 - 3.0/1974=4, 3988/3.0=2, 3986/1.8=2, 3995/3.1=2...(8) H PHE 47 - HB3 LEU 122 OK 20 97 - 21 - 3.0/1974=4, 3988/3.0=2, 3986/1.8=2, 3991/3.1=2...(7) HE21 GLN 101 - HB3 LEU 422 OK 11 85 - 13 - 1198=2, 1.7/1206=1, 3.4/4096=1, 3.4/4090=1 HE21 GLN 101 - HB3 LEU 122 OK 11 85 - 13 - 1198=2, 1.7/1206=1, 3.4/4096=1, 3.4/4090=1 HE21 GLN 59 - HB3 LEU 422 lone 2 78 - 3 - 6.8/863=1 HE21 GLN 59 - HB3 LEU 122 lone 2 78 - 3 - H ALA 95 - HB3 LEU 422 lone 2 68 - 3 - H ALA 95 - HB3 LEU 122 lone 2 68 - 3 - H GLY 57 - HB3 LEU 422 lone 2 73 - 3 - H GLY 57 - HB3 LEU 122 lone 2 73 - 3 - Peak 3988 from c13no.peaks (7.65, 1.93, 26.66 ppm; 3.82 A): 2 out of 10 assignments used, quality = 0.97: H LEU 122 + HG LEU 122 OK 83 100 - 83 - 5.1=41, 3995/2.1=15, 1326/3.0=15, 1327/3.0=13...(23) H LEU 122 + HG LEU 422 OK 83 100 - 83 - 3995/2.1=14, 1326/3.0=14, 1324=14, 1327/3.0=12...(30) H PHE 47 - HG LEU 422 OK 20 100 - 20 - 677=4, 3995/2.1=3, 3991/2.1=2, 3986/3.0=2...(7) H PHE 47 - HG LEU 122 OK 20 100 - 20 - 677=4, 3995/2.1=3, 3991/2.1=2, 3986/3.0=2...(7) HE21 GLN 64 - HG LEU 422 OK 14 100 - 14 - 3995/2.1=2, 917/3.0=2, 3986/3.0=2, 3991/2.1=2...(6) HE21 GLN 64 - HG LEU 122 OK 14 100 - 14 - 3995/2.1=2, 917/3.0=2, 3991/2.1=2, 3986/3.0=2...(6) HE21 GLN 101 - HG LEU 422 lone 6 65 - 9 - 1.7/1205=1 HE21 GLN 101 - HG LEU 122 lone 6 65 - 8 - HE21 GLN 59 - HG LEU 422 lone 1 57 - 2 - HE21 GLN 59 - HG LEU 122 lone 1 57 - 2 - Peak 3989 from c13no.peaks (7.83, 1.93, 26.66 ppm; 4.20 A): 6 out of 10 assignments used, quality = 0.92: H ARG 123 + HG LEU 122 OK 47 60 - 78 - 5.5=45, 3.6/563=10, 1881/3.0=8, 3992/2.1=8...(23) H ARG 123 + HG LEU 422 OK 41 60 - 69 - 3.6/563=10, 4.5/3988=8, 4.6/4016=8, 1881/3.0=7...(30) H LEU 118 + HG LEU 422 OK 40 100 - 41 - 3.9/4017=8, 2.9/4004=7, 6.3/4002=7, 3992/2.1=4...(12) H LEU 118 + HG LEU 122 OK 40 100 - 40 - 3.9/4017=8, 2.9/4004=7, 6.3/4002=7, 3992/2.1=4...(12) H GLU 114 + HG LEU 422 OK 17 100 - 17 - 4.6/3990=5, 3992/2.1=2, 1881/3.0=1, 1280=1 H GLU 114 + HG LEU 122 OK 16 100 - 16 - 4.6/3990=5, 3992/2.1=2, 1881/3.0=1, 1280=1 H ALA 43 - HG LEU 422 lone 4 71 - 5 - 3.6/4017=1 H ALA 43 - HG LEU 122 lone 3 71 - 5 - 3.6/4017=1 H GLN 82 - HG LEU 422 lone 2 90 - 3 - H GLN 82 - HG LEU 122 lone 2 90 - 3 - Peak 3990 from c13no.peaks (7.93, 1.93, 26.66 ppm; 4.65 A): 4 out of 10 assignments used, quality = 0.52: H ALA 115 + HG LEU 422 OK 23 95 - 25 - 3996/2.1=11, 2.9/4003=3, 4.6/3989=2, 1885/3.0=1 H ALA 115 + HG LEU 122 OK 22 95 - 24 - 3996/2.1=11, 2.9/4003=2, 4.6/3989=2, 1885/3.0=1 H GLN 91 + HG LEU 122 OK 11 90 - 12 - 3996/2.1=6, 3.0/4003=1 H GLN 91 + HG LEU 422 OK 10 90 - 11 - 3996/2.1=5, 3.0/4003=1 H GLY 128 - HG LEU 122 lone 4 99 - 4 - 3996/2.1=2 H GLY 128 - HG LEU 422 lone 4 99 - 4 - 3996/2.1=2 H ARG 70 - HG LEU 122 lone 3 63 - 5 - 3996/2.1=2 H ARG 70 - HG LEU 422 lone 3 63 - 5 - 3996/2.1=2 H GLU 41 - HG LEU 422 lone 3 60 - 4 - H GLU 41 - HG LEU 122 lone 3 60 - 4 - Peak 3991 from c13no.peaks (7.65, 0.87, 23.10 ppm; 3.89 A): 2 out of 20 assignments used, quality = 0.98: H LEU 122 + QD2 LEU 122 OK 89 100 - 89 - 4.8=54, 3995/2.1=15, 1326/3.1=15, 1327/3.1=13...(28) H LEU 122 + QD2 LEU 422 OK 84 100 - 84 - 3995/2.1=15, 1326/3.1=14, 1324/2.1=12, 1327/3.1=12...(34) H PHE 47 - QD2 LEU 122 OK 18 100 - 17 - 3988/2.1=3, 3995/2.1=3, 3986/3.1=2, 3987/3.1=2...(6) H PHE 47 - QD2 LEU 422 OK 17 100 - 17 - 3988/2.1=3, 3995/2.1=3, 3986/3.1=2, 3987/3.1=2...(6) HE21 GLN 64 - QD2 LEU 422 OK 14 100 - 14 - 3995/2.1=2, 917/3.1=2, 3988/2.1=2, 3984/4.0=2...(6) HE21 GLN 64 - QD2 LEU 122 OK 14 100 - 14 - 3995/2.1=2, 917/3.1=2, 3988/2.1=2, 3984/4.0=2...(6) HE21 GLN 101 - QD2 LEU 422 lone 6 65 - 9 - HE21 GLN 101 - QD2 LEU 122 lone 6 65 - 9 - H PHE 47 - QD2 LEU 386 lone 4 78 - 5 - 679/7.1=1, 397/4.9=1 H PHE 47 - QD2 LEU 86 lone 4 78 - 5 - 679/6.9=1, 397/4.7=1 H LEU 122 - QD2 LEU 86 lone 3 78 - 4 - H LEU 122 - QD2 LEU 386 lone 3 78 - 4 - HE21 GLN 101 - QD2 LEU 386 lone 1 44 - 2 - HE21 GLN 101 - QD2 LEU 86 lone 1 44 - 2 - HE21 GLN 64 - QD2 LEU 86 lone 1 77 - 1 - HE21 GLN 64 - QD2 LEU 386 lone 1 77 - 1 - HE21 GLN 59 - QD2 LEU 422 lone 1 57 - 1 - HE21 GLN 59 - QD2 LEU 122 lone 1 57 - 1 - HE21 GLN 59 - QD2 LEU 86 lone 0 38 - 1 - HE21 GLN 59 - QD2 LEU 386 lone 0 38 - 1 - Peak 3992 from c13no.peaks (7.83, 0.87, 23.10 ppm; 4.21 A): 6 out of 20 assignments used, quality = 0.88: H ARG 123 + QD2 LEU 122 OK 51 60 - 85 - 5.0=60, 4.6/4012=10, 3.6/934=10, 1881/3.1=8...(21) H ARG 123 + QD2 LEU 422 OK 43 60 - 71 - 3.6/934=10, 4.6/4012=8, 4.5/3991=7, 4.6/4010=7...(32) H LEU 118 + QD2 LEU 422 OK 28 100 - 28 - 3989/2.1=7, ~4004=4, 1881/3.1=3, 593/4.8=3...(9) H LEU 118 + QD2 LEU 122 OK 27 100 - 28 - 3989/2.1=7, ~4004=4, 1881/3.1=3, 593/4.8=3...(9) H GLU 114 + QD2 LEU 422 OK 11 100 - 11 - 3989/2.1=3, 1881/3.1=1 H GLU 114 + QD2 LEU 122 OK 11 100 - 11 - 3989/2.1=3, 1881/3.1=1 H GLU 114 - QD2 LEU 386 poor 10 77 - 13 - 4.6/1272=1, 1278=1, 3.0/3882=1, 3101/8.0=1 H GLU 114 - QD2 LEU 86 poor 9 77 - 12 - 4.6/1272=1, 3101/7.6=1, 1278=1, 3042/6.0=1 H GLN 82 - QD2 LEU 86 lone 5 65 - 8 - 3042/6.0=1, 6.3/2975=1 H LEU 118 - QD2 LEU 86 lone 5 78 - 6 - H GLN 82 - QD2 LEU 386 lone 5 65 - 8 - 6.3/2975=1, 3042/6.4=1 H LEU 118 - QD2 LEU 386 lone 5 78 - 6 - H ARG 123 - QD2 LEU 86 lone 3 40 - 7 - H ARG 123 - QD2 LEU 386 lone 3 40 - 7 - H GLN 82 - QD2 LEU 122 lone 2 90 - 2 - H ALA 43 - QD2 LEU 86 lone 2 48 - 4 - H ALA 43 - QD2 LEU 386 lone 2 48 - 4 - H ALA 43 - QD2 LEU 422 lone 2 71 - 2 - H ALA 43 - QD2 LEU 122 lone 2 71 - 2 - H GLN 82 - QD2 LEU 422 lone 2 90 - 2 - Peak 3994 from c13no.peaks (7.36, 0.87, 26.66 ppm; 4.60 A): 6 out of 12 assignments used, quality = 0.71: H ARG 103 + QD1 LEU 422 OK 25 99 - 25 - 5.1/4007=5, ~4004=2, 4.0/3556=2, 3.6/1586=2...(7) H ARG 103 + QD1 LEU 122 OK 25 99 - 25 - 5.1/4007=5, ~4004=2, 4.0/3556=2, 3.6/1586=1...(6) H ILE 100 + QD1 LEU 422 OK 17 100 - 17 - 3.0/4005=3, 4.5/4013=2, 237/3.1=1, ~423=1 H ILE 100 + QD1 LEU 122 OK 17 100 - 17 - 3.0/4005=3, 4.5/4013=2, 237/3.1=1, ~423=1 QE PHE 47 + QD1 LEU 122 OK 14 99 - 14 - 92/4.0=2, 310/8.9=2, ~307=2, 313/2.1=1 QE PHE 47 + QD1 LEU 422 OK 11 99 - 11 - 92/4.0=2, ~307=2, 6.5/3995=1, 313/2.1=1 H GLU 67 - QD1 LEU 122 poor 8 71 - 11 - 4.0/4014=2, 4.2/4013=1, 953/3.1=1 H GLU 67 - QD1 LEU 422 lone 7 71 - 9 - 4.0/4014=2, 953/3.1=1, 4.2/4013=1 H TRP 72 - QD1 LEU 122 lone 4 89 - 5 - H TRP 72 - QD1 LEU 422 lone 4 89 - 5 - HZ2 TRP 72 - QD1 LEU 122 lone 3 100 - 3 - HZ2 TRP 72 - QD1 LEU 422 lone 2 100 - 2 - Peak 3995 from c13no.peaks (7.66, 0.87, 26.66 ppm; 3.37 A): 2 out of 6 assignments used, quality = 0.93: H LEU 122 + QD1 LEU 122 OK 74 97 - 77 - 4.8=35, 1326/3.1=11, 1324/2.1=10, 1327/3.1=10...(23) H LEU 122 + QD1 LEU 422 OK 72 97 - 75 - 1326/3.1=11, 1324/2.1=10, 1329=9, 1327/3.1=9...(31) H PHE 47 - QD1 LEU 122 OK 14 99 - 14 - 677/2.1=2, 3991/2.1=2, 3986/3.1=2, ~1974=1 H PHE 47 - QD1 LEU 422 OK 13 99 - 13 - 677/2.1=2, 3991/2.1=2, 3986/3.1=2, ~1974=1...(6) HE21 GLN 64 - QD1 LEU 422 OK 10 100 - 10 - 3988/2.1=2, 917/3.1=1, 3986/3.1=1, 3984/4.0=1 HE21 GLN 64 - QD1 LEU 122 OK 10 100 - 10 - 3988/2.1=1, 917/3.1=1, 3986/3.1=1, 3991/2.1=1 Peak 3996 from c13no.peaks (7.93, 0.87, 26.66 ppm; 4.14 A): 0 out of 10 assignments used, low quality = 0.29: H ALA 115 - QD1 LEU 422 OK 16 95 - 17 - 3990/2.1=8, ~4003=1, 1885/3.1=1 H ALA 115 - QD1 LEU 122 OK 15 95 - 16 - 3990/2.1=8, ~4003=1 H GLN 91 - QD1 LEU 122 lone 9 90 - 9 - 3990/2.1=4 H GLN 91 - QD1 LEU 422 lone 7 90 - 8 - 3990/2.1=3 H GLY 128 - QD1 LEU 122 lone 3 99 - 3 - 3990/2.1=1 H GLY 128 - QD1 LEU 422 lone 3 99 - 3 - 3990/2.1=1 H ARG 70 - QD1 LEU 122 lone 2 63 - 4 - 3990/2.1=1 H ARG 70 - QD1 LEU 422 lone 2 63 - 4 - 3990/2.1=1 H GLU 41 - QD1 LEU 422 lone 1 60 - 2 - H GLU 41 - QD1 LEU 122 lone 1 60 - 2 - Peak 3997 from c13no.peaks (8.54, 0.89, 23.10 ppm; 4.20 A): 0 out of 8 assignments used, low quality = 0.39: H SER 79 - QD2 LEU 386 OK 22 100 - 22 - 324/4.9=5, 1036=2, 5.3/2786=2, 4.6/3079=2...(8) H SER 79 - QD2 LEU 86 OK 22 100 - 22 - 324/4.7=5, 1036=2, 4.6/3079=2, 5.3/2786=2...(8) H LEU 68 - QD2 LEU 386 lone 5 60 - 8 - H LEU 68 - QD2 LEU 86 lone 5 60 - 8 - 3163/8.0=1 H SER 79 - QD2 LEU 422 lone 3 78 - 3 - H SER 79 - QD2 LEU 122 lone 3 78 - 3 - H LEU 68 - QD2 LEU 122 lone 1 40 - 2 - H LEU 68 - QD2 LEU 422 lone 1 40 - 2 - Peak 3998 from c13no.peaks (1.58, 1.85, 42.42 ppm; 2.81 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 122 + HB2 LEU 122 OK 99 99 - 100 - 1.8=100 HB3 LEU 122 + HB2 LEU 422 OK 73 99 - 74 - 3999=16, 3.1/4014=7, 4013/3.1=6, 4001/3.0=6...(35) HG12 ILE 100 - HB2 LEU 422 OK 14 100 - 14 - 4013/3.1=1, 4001/3.0=1, ~2722=1, 2.1/569=1...(7) HG12 ILE 100 - HB2 LEU 122 OK 14 100 - 14 - 4013/3.1=1, 4001/3.0=1, ~2722=1, 2.1/569=1...(7) QG ARG 66 - HB2 LEU 422 OK 10 92 - 11 - 2410=2 QG ARG 66 - HB2 LEU 122 OK 10 92 - 11 - 2410=2 QG ARG 74 - HB2 LEU 422 lone 6 97 - 6 - QG ARG 74 - HB2 LEU 122 lone 6 97 - 6 - QB ALA 63 - HB2 LEU 422 lone 1 65 - 2 - QB ALA 63 - HB2 LEU 122 lone 1 65 - 2 - ?HB3 LEU 73 - HB2 LEU 422 lone 0 52 - 0 - ?HB3 LEU 73 - HB2 LEU 122 lone 0 52 - 0 - Peak 3999 from c13no.peaks (1.85, 1.57, 42.42 ppm; 2.78 A): 2 out of 12 assignments used, quality = 1.00: HB2 LEU 122 + HB3 LEU 122 OK 99 99 - 100 - 1.8=100 HB2 LEU 122 + HB3 LEU 422 OK 72 99 - 73 - 3998=15, 4014/3.1=7, 4012/3.1=6, 3.1/4013=6...(33) QB ARG 66 - HB3 LEU 422 OK 11 99 - 11 - 187=1 QB ARG 66 - HB3 LEU 122 OK 11 99 - 11 - 187=1 HG2 ARG 103 - HB3 LEU 422 lone 6 81 - 8 - ~4007=1 HG2 ARG 103 - HB3 LEU 122 lone 6 81 - 8 - ~4007=1 HG LEU 96 - HB3 LEU 122 lone 5 83 - 6 - HG LEU 96 - HB3 LEU 422 lone 5 83 - 6 - HG2 GLN 91 - HB3 LEU 122 lone 1 90 - 1 - HG2 GLN 91 - HB3 LEU 422 lone 1 90 - 1 - HB2 LYS 80 - HB3 LEU 422 lone 1 85 - 1 - HB2 LYS 80 - HB3 LEU 122 lone 1 85 - 1 - Peak 4000 from c13no.peaks (1.94, 1.57, 42.42 ppm; 3.43 A): 2 out of 24 assignments used, quality = 1.00: HG LEU 122 + HB3 LEU 122 OK 98 98 - 100 - 3.0=100 HG LEU 122 + HB3 LEU 422 OK 83 98 - 85 - 4016=14, 2.1/4013=12, 3.0/3999=11, 2.1/4010=10...(38) HG LEU 118 - HB3 LEU 422 OK 30 98 - 30 - 3911/4.0=6, 3910/3.0=5, 568/1.8=3, 7.0/1879=3...(10) HG LEU 118 - HB3 LEU 122 OK 29 98 - 29 - 3911/4.0=5, 3910/3.0=5, 7.0/1879=3, 568/1.8=3...(10) HB3 GLN 101 - HB3 LEU 422 OK 11 99 - 11 - 2.9/4096=1 HB3 GLN 101 - HB3 LEU 122 OK 11 99 - 11 - 2.9/4096=1 HB3 ARG 103 - HB3 LEU 422 OK 10 65 - 16 - ~4007=2, 568/1.8=1, ~448=1, 4015/3.1=1 HB3 ARG 103 - HB3 LEU 122 OK 10 65 - 15 - ~4007=2, 568/1.8=1, ~448=1, 4015/3.1=1 QB ARG 46 - HB3 LEU 422 lone 8 85 - 10 - 4.8/1974=2, 4.0/3987=1 HB2 ARG 74 - HB3 LEU 422 poor 8 78 - 10 - QB ARG 46 - HB3 LEU 122 lone 8 85 - 10 - 4.8/1974=2, 4.0/3987=1 HB2 ARG 74 - HB3 LEU 122 poor 8 78 - 10 - HB2 LEU 65 - HB3 LEU 422 lone 6 100 - 6 - HB2 LEU 65 - HB3 LEU 122 lone 6 100 - 6 - HB3 GLU 125 - HB3 LEU 122 lone 5 99 - 6 - HB3 GLU 125 - HB3 LEU 422 lone 5 99 - 5 - HB VAL 104 - HB3 LEU 422 lone 4 78 - 5 - HB VAL 104 - HB3 LEU 122 lone 4 78 - 5 - HB3 GLU 113 - HB3 LEU 422 lone 2 71 - 3 - HB3 GLU 113 - HB3 LEU 122 lone 2 71 - 3 - HB2 LEU 93 - HB3 LEU 422 lone 2 95 - 2 - HB2 LEU 93 - HB3 LEU 122 lone 2 95 - 2 - HB3 GLU 81 - HB3 LEU 422 lone 2 100 - 2 - HB3 GLU 81 - HB3 LEU 122 lone 2 100 - 2 - Peak 4001 from c13no.peaks (1.58, 4.31, 56.18 ppm; 3.14 A): 2 out of 12 assignments used, quality = 1.00: HB3 LEU 122 + HA LEU 122 OK 99 99 - 100 - 3.0=100 HB3 LEU 122 + HA LEU 422 OK 76 99 - 77 - 1.8/562=11, 893=9, 3999/3.0=9, 1327/2.9=8...(38) HG12 ILE 100 - HA LEU 422 OK 15 100 - 15 - 2.1/3484=2, 1327/2.9=2, 3998/3.0=2, 4013/4.0=1 HG12 ILE 100 - HA LEU 122 OK 15 100 - 15 - 2.1/3484=2, 1327/3.0=2, 3998/3.0=2, 4013/4.0=1 QG ARG 66 - HA LEU 422 lone 8 92 - 9 - 3998/3.0=1, 2.1/562=1 QG ARG 74 - HA LEU 422 lone 8 97 - 8 - QG ARG 66 - HA LEU 122 lone 8 92 - 9 - 3998/3.0=1, 2.1/562=1 QG ARG 74 - HA LEU 122 lone 8 97 - 8 - QB ALA 63 - HA LEU 422 lone 3 65 - 5 - QB ALA 63 - HA LEU 122 lone 3 65 - 4 - ?HB3 LEU 73 - HA LEU 422 lone 0 52 - 0 - ?HB3 LEU 73 - HA LEU 122 lone 0 52 - 0 - Peak 4002 from c13no.peaks (3.49, 1.93, 26.66 ppm; 4.14 A): 2 out of 2 assignments used, quality = 0.89: HA VAL 119 + HG LEU 122 OK 67 100 - 67 - 4006/2.1=22, 1882/3.0=14, 1879/3.0=13, 616/5.1=10...(19) HA VAL 119 + HG LEU 422 OK 67 100 - 67 - 4006/2.1=22, 1882/3.0=14, 1879/3.0=13, 616/5.2=10...(20) Peak 4003 from c13no.peaks (3.95, 1.93, 26.66 ppm; 4.40 A): 4 out of 26 assignments used, quality = 0.91: QA GLY 121 + HG LEU 122 OK 64 78 - 82 - 6.3=34, 2.5/3988=14, ~3995=11, ~1326=9...(23) QA GLY 121 + HG LEU 422 OK 61 78 - 78 - 2.5/3988=13, ~3995=10, ~1326=9, 4.3/563=8...(28) HA ALA 115 + HG LEU 422 OK 19 87 - 22 - 2.9/3990=8, ~3996=6, 3888=1, ~1885=1...(6) HA ALA 115 + HG LEU 122 OK 18 87 - 21 - 2.9/3990=8, ~3996=5, 3888=1, ~1885=1...(6) HA GLN 91 - HG LEU 122 lone 9 92 - 10 - 3.0/3990=4, ~3996=3 HA GLN 91 - HG LEU 422 lone 9 92 - 9 - 3.0/3990=3, ~3996=3 QA GLY 106 - HG LEU 122 lone 8 100 - 8 - 3612/5.1=1 QA GLY 106 - HG LEU 422 lone 8 100 - 8 - 3612/5.2=1 HA GLN 105 - HG LEU 422 lone 6 85 - 8 - 3601/2.1=1, 3601/2.1=1 HA GLN 105 - HG LEU 122 lone 6 85 - 7 - 3601/2.1=1, 3601/2.1=1 HA ARG 46 - HG LEU 122 lone 6 68 - 9 - 3.6/3988=3 HA ARG 46 - HG LEU 422 lone 6 68 - 9 - 3.6/3988=3 QA GLY 127 - HG LEU 122 lone 4 95 - 5 - 2.5/3990=2, ~3996=1 QA GLY 127 - HG LEU 422 lone 4 95 - 4 - 2.5/3990=2, ~3996=1 HA PRO 112 - HG LEU 422 lone 4 71 - 5 - 6.5/3989=1 HA PRO 112 - HG LEU 122 lone 4 71 - 5 - 6.5/3989=1 HA GLN 59 - HG LEU 422 lone 4 100 - 4 - HA GLN 59 - HG LEU 122 lone 3 100 - 3 - HA LEU 89 - HG LEU 122 lone 3 85 - 3 - 6.4/3990=2 HA LEU 89 - HG LEU 422 lone 3 85 - 3 - 6.4/3990=2 HA GLN 71 - HG LEU 122 lone 2 73 - 3 - HA GLN 71 - HG LEU 422 lone 2 73 - 3 - HA GLN 82 - HG LEU 422 lone 2 100 - 2 - HA GLN 82 - HG LEU 122 lone 2 100 - 2 - QD PRO 38 - HG LEU 122 lone 1 65 - 1 - QD PRO 38 - HG LEU 422 lone 1 65 - 1 - Peak 4004 from c13no.peaks (4.19, 1.93, 26.66 ppm; 4.46 A): 4 out of 16 assignments used, quality = 0.81: HA LEU 118 + HG LEU 122 OK 46 100 - 46 - 3.0/4017=11, 5.3/4002=10, 2.9/3989=6, 528=5...(13) HA LEU 118 + HG LEU 422 OK 45 100 - 46 - 3.0/4017=11, 5.3/4002=10, 2.9/3989=6, 528=5...(13) HA ARG 103 + HG LEU 422 OK 21 96 - 22 - ~3994=4, 5.1/4017=2, 827/2.1=2, 444=1...(8) HA ARG 103 + HG LEU 122 OK 21 96 - 22 - ~3994=4, 5.1/4017=2, 827/2.1=2, 444=1...(8) HA GLU 67 - HG LEU 122 lone 7 87 - 8 - ~3994=1 HA GLU 67 - HG LEU 422 lone 7 87 - 8 - HA GLU 60 - HG LEU 422 poor 6 60 - 10 - ~2234=3, 2225/3.0=2, ~863=2 HA GLU 60 - HG LEU 122 poor 6 60 - 10 - ~2234=3, 2225/3.0=2, ~863=2 HA GLU 76 - HG LEU 422 lone 4 100 - 4 - 2757/4.9=1 HA LEU 86 - HG LEU 122 lone 4 100 - 4 - HA GLU 76 - HG LEU 122 lone 4 100 - 4 - HA LEU 86 - HG LEU 422 lone 4 100 - 4 - HA3 GLY 57 - HG LEU 422 lone 3 93 - 3 - HA3 GLY 57 - HG LEU 122 lone 3 93 - 3 - HA2 GLY 39 - HG LEU 122 lone 2 89 - 3 - HA2 GLY 39 - HG LEU 422 lone 2 89 - 2 - Peak 4005 from c13no.peaks (4.00, 0.87, 26.66 ppm; 3.81 A): 4 out of 22 assignments used, quality = 0.86: QA GLY 121 + QD1 LEU 122 OK 60 78 - 77 - 5.5=32, 2.5/3995=14, 5.4/4014=8, 5.4/4013=7...(22) QA GLY 121 + QD1 LEU 422 OK 51 78 - 66 - 2.5/3995=14, ~3988=6, ~1324=6, 5.4/4014=6...(23) HA ILE 100 + QD1 LEU 422 OK 16 96 - 17 - 3.0/3994=3, 3.9/4013=2, 423/3.1=2, 425=1 HA ILE 100 + QD1 LEU 122 OK 16 96 - 17 - 3.0/3994=3, 3.9/4013=2, 423/3.1=2, 425=1 HD2 PRO 75 - QD1 LEU 122 lone 8 100 - 8 - 2691/4.0=1 HD2 PRO 75 - QD1 LEU 422 lone 8 100 - 8 - 2691/4.0=1 HA ARG 46 - QD1 LEU 122 lone 7 87 - 8 - 3.6/3995=2, 4.2/4007=1 HA ARG 46 - QD1 LEU 422 lone 7 87 - 7 - 3.6/3995=2, 4.2/4007=1 HA PHE 92 - QD1 LEU 122 lone 6 99 - 6 - 3231=2, 5.8/3996=2 HA PHE 92 - QD1 LEU 422 lone 6 99 - 6 - 3231=2, 5.8/3996=1 HA GLN 105 - QD1 LEU 422 lone 6 71 - 8 - 3601=1 HA GLN 105 - QD1 LEU 122 lone 5 71 - 7 - 3601=1 HA GLN 91 - QD1 LEU 122 lone 5 60 - 8 - 3.0/3996=4, ~3990=2 HA GLN 91 - QD1 LEU 422 lone 4 60 - 7 - 3.0/3996=3, ~3990=2 HB3 SER 111 - QD1 LEU 422 lone 4 100 - 4 - HB3 SER 111 - QD1 LEU 122 lone 4 100 - 4 - HA PRO 112 - QD1 LEU 422 lone 3 85 - 4 - HA PRO 112 - QD1 LEU 122 lone 3 85 - 4 - HA GLN 71 - QD1 LEU 122 lone 3 83 - 3 - HA GLN 71 - QD1 LEU 422 lone 2 83 - 3 - HB3 SER 79 - QD1 LEU 122 lone 1 100 - 1 - HB3 SER 79 - QD1 LEU 422 lone 1 100 - 1 - Peak 4006 from c13no.peaks (3.49, 0.87, 26.66 ppm; 3.40 A): 2 out of 2 assignments used, quality = 0.71: HA VAL 119 + QD1 LEU 122 OK 46 100 - 46 - 4002/2.1=12, 1882/3.1=9, 1879/3.1=8, 616/4.8=7...(14) HA VAL 119 + QD1 LEU 422 OK 46 100 - 46 - 4002/2.1=12, 1882/3.1=9, 1879/3.1=8, 616/4.8=7...(16) Peak 4007 from c13no.peaks (3.24, 0.87, 26.66 ppm; 3.96 A): 3 out of 14 assignments used, quality = 0.48: QD ARG 103 + QD1 LEU 422 OK 24 100 - 24 - 4008/2.1=4, 5.1/3994=3, 3.3/3556=2, 1967/2.1=1...(8) QD ARG 103 + QD1 LEU 122 OK 24 100 - 24 - 4008/2.1=4, 5.1/3994=3, 3.3/3556=2, 1967/2.1=1...(8) QD ARG 124 + QD1 LEU 422 OK 11 87 - 13 - 4053/9.0=2, 1247/8.5=2, 5.3/1340=2, 4008/2.1=2 QD ARG 124 - QD1 LEU 122 poor 10 87 - 11 - 5.3/1340=2, 1247/8.8=2, 4008/2.1=1, 7.2/4021=1 QD ARG 46 - QD1 LEU 422 lone 7 92 - 8 - 4008/2.1=1, 5.5/3995=1 QD ARG 46 - QD1 LEU 122 lone 7 92 - 8 - 4008/2.1=1, 5.5/3995=1 HD3 PRO 97 - QD1 LEU 122 lone 7 100 - 7 - 4008/2.1=1 HD3 PRO 97 - QD1 LEU 422 lone 7 100 - 7 - 4008/2.1=1 HA LEU 73 - QD1 LEU 122 lone 6 100 - 6 - HA LEU 73 - QD1 LEU 422 lone 6 100 - 5 - HD2 ARG 70 - QD1 LEU 422 lone 3 97 - 3 - HD2 ARG 70 - QD1 LEU 122 lone 3 97 - 3 - HB2 PHE 50 - QD1 LEU 122 lone 1 83 - 1 - HB2 PHE 50 - QD1 LEU 422 lone 1 83 - 1 - Peak 4008 from c13no.peaks (3.25, 0.87, 23.10 ppm; 3.61 A): 6 out of 36 assignments used, quality = 0.66: QD ARG 103 + QD2 LEU 422 OK 20 100 - 20 - 4007/2.1=6, 2.5/4012=1, 1967/2.1=1, 3.3/4011=1 QD ARG 103 + QD2 LEU 122 OK 20 100 - 20 - 4007/2.1=6, 2.5/4012=1, 1967/2.1=1, 3.3/3556=1 HA LEU 73 + QD2 LEU 386 OK 17 72 - 24 - 2650/2.1=14, 3.0/3079=2, 3547/2.1=1, 2648/3.1=1 HA LEU 73 + QD2 LEU 86 OK 17 72 - 23 - 2650/2.1=14, 3.0/3079=2, 3547/2.1=1, 2648/3.1=1 QD ARG 103 + QD2 LEU 86 OK 12 78 - 15 - 3061/2.1=3, 3546=1, 3552/3.6=1, 3.3/3543=1 QD ARG 103 + QD2 LEU 386 OK 12 78 - 15 - 3061/2.1=2, 3546=1, 3.3/3543=1, 3552/3.8=1 QD ARG 124 - QD2 LEU 422 poor 8 71 - 12 - 4007/2.1=3, 4053/9.0=2, 5.3/1340=1, 1247/8.5=1 HD2 ARG 108 - QD2 LEU 122 lone 7 71 - 10 - 3639=1 QD ARG 124 - QD2 LEU 122 lone 7 71 - 10 - 4007/2.1=2, 5.3/1340=2, 1247/8.8=1 QD ARG 46 - QD2 LEU 122 lone 7 99 - 7 - 4007/2.1=2 QD ARG 46 - QD2 LEU 422 lone 7 99 - 7 - 4007/2.1=2 HD2 ARG 108 - QD2 LEU 422 lone 7 71 - 9 - HD3 PRO 97 - QD2 LEU 122 lone 6 97 - 6 - 4007/2.1=2 HD3 PRO 97 - QD2 LEU 422 lone 6 97 - 6 - 4007/2.1=2 HA LEU 73 - QD2 LEU 122 lone 4 97 - 4 - 4007/2.1=1 HA LEU 73 - QD2 LEU 422 lone 4 97 - 4 - 4007/2.1=1 HD3 PRO 97 - QD2 LEU 386 lone 4 73 - 5 - HD2 ARG 70 - QD2 LEU 386 lone 4 62 - 6 - 3061/2.1=1 HD3 PRO 97 - QD2 LEU 86 lone 4 73 - 5 - HD2 ARG 70 - QD2 LEU 86 lone 4 62 - 6 - 3061/2.1=1 HB2 PHE 47 - QD2 LEU 122 lone 3 65 - 5 - ~1974=1, 4.0/3991=1 HB2 PHE 47 - QD2 LEU 422 lone 3 65 - 5 - ~1974=1, 4.0/3991=1 HD2 ARG 108 - QD2 LEU 386 lone 3 48 - 6 - HD2 ARG 108 - QD2 LEU 86 lone 3 48 - 6 - QD ARG 46 - QD2 LEU 86 lone 2 75 - 3 - QD ARG 46 - QD2 LEU 386 lone 2 75 - 3 - HD2 ARG 70 - QD2 LEU 422 lone 2 87 - 2 - HD2 ARG 70 - QD2 LEU 122 lone 2 87 - 2 - HB2 PHE 47 - QD2 LEU 86 lone 2 44 - 4 - ~302=1 HB2 PHE 47 - QD2 LEU 386 lone 2 44 - 4 - ~302=1 QD ARG 124 - QD2 LEU 386 lone 1 48 - 2 - QD ARG 124 - QD2 LEU 86 lone 1 48 - 2 - HB2 PHE 50 - QD2 LEU 386 lone 1 69 - 1 - HB2 PHE 50 - QD2 LEU 86 lone 1 69 - 1 - HB2 PHE 50 - QD2 LEU 122 lone 1 95 - 1 - HB2 PHE 50 - QD2 LEU 422 lone 1 95 - 1 - Peak 4010 from c13no.peaks (1.58, 0.87, 23.10 ppm; 3.14 A): 2 out of 24 assignments used, quality = 1.00: HB3 LEU 122 + QD2 LEU 122 OK 99 99 - 100 - 3.1=100 HB3 LEU 122 + QD2 LEU 422 OK 77 99 - 78 - 1.8/4012=12, 4013/2.1=10, 4019=9, 3999/3.1=9...(35) HG12 ILE 100 - QD2 LEU 422 OK 15 100 - 15 - 4013/2.1=2, 4016/2.1=2, 3998/3.1=2, 4001/4.0=1 HG12 ILE 100 - QD2 LEU 122 OK 15 100 - 15 - 4013/2.1=2, 4016/2.1=2, 3998/3.1=2, 4001/4.0=1 QG ARG 66 - QD2 LEU 122 lone 9 92 - 10 - 2.1/4012=1, 3998/3.1=1, 4013/2.1=1 QG ARG 66 - QD2 LEU 422 lone 9 92 - 10 - 2.1/4012=1, 3998/3.1=1, 4013/2.1=1 QG ARG 74 - QD2 LEU 422 lone 7 97 - 7 - QG ARG 74 - QD2 LEU 122 lone 7 97 - 7 - HG12 ILE 100 - QD2 LEU 386 lone 5 78 - 6 - HG12 ILE 100 - QD2 LEU 86 lone 4 78 - 5 - QG ARG 66 - QD2 LEU 86 lone 4 66 - 6 - ~3060=1 QG ARG 74 - QD2 LEU 386 lone 4 73 - 6 - QG ARG 74 - QD2 LEU 86 lone 4 73 - 5 - QG ARG 66 - QD2 LEU 386 lone 4 66 - 6 - ~3060=1 HB3 LEU 122 - QD2 LEU 86 lone 2 76 - 3 - HB3 LEU 122 - QD2 LEU 386 lone 2 76 - 3 - QB ALA 63 - QD2 LEU 422 lone 1 65 - 2 - QB ALA 63 - QD2 LEU 122 lone 1 65 - 2 - QB ALA 63 - QD2 LEU 386 lone 1 44 - 1 - QB ALA 63 - QD2 LEU 86 lone 1 44 - 1 - ?HB3 LEU 73 - QD2 LEU 122 lone 0 52 - 0 - ?HB3 LEU 73 - QD2 LEU 422 lone 0 52 - 0 - ?HB3 LEU 73 - QD2 LEU 386 lone 0 34 - 0 - ?HB3 LEU 73 - QD2 LEU 86 lone 0 34 - 0 - Peak 4011 from c13no.peaks (1.94, 0.87, 23.10 ppm; 2.67 A): 2 out of 52 assignments used, quality = 1.00: HG LEU 122 + QD2 LEU 122 OK 100 100 - 100 - 2.1=100 HG LEU 122 + QD2 LEU 422 OK 53 100 - 53 - 4018=7, 4015/2.1=6, 3.0/4012=6, 3.0/4010=5...(27) HG LEU 118 - QD2 LEU 422 OK 16 100 - 16 - 3911/4.8=3, 3910/4.0=2, ~4017=2, 4015/2.1=2...(6) HG LEU 118 - QD2 LEU 122 OK 15 100 - 15 - 3911/4.8=2, 3910/4.0=2, ~4017=2, 4015/2.1=2...(6) HB3 ARG 103 - QD2 LEU 422 OK 10 83 - 13 - 3.3/4008=1, ~4007=1, 4015/2.1=1 HB3 ARG 103 - QD2 LEU 122 OK 10 83 - 12 - 3.3/4008=1, ~4007=1, 4015/2.1=1 HB3 ARG 103 - QD2 LEU 86 poor 6 58 - 10 - HB3 ARG 103 - QD2 LEU 386 lone 6 58 - 10 - HB3 GLN 101 - QD2 LEU 422 lone 5 93 - 5 - HB3 GLN 101 - QD2 LEU 122 lone 5 93 - 5 - QB ARG 46 - QD2 LEU 422 lone 5 96 - 5 - QB ARG 46 - QD2 LEU 122 lone 5 96 - 5 - HB3 GLU 125 - QD2 LEU 122 lone 5 100 - 5 - 8.9/934=2 HB2 ARG 74 - QD2 LEU 422 lone 5 92 - 5 - HB3 GLU 125 - QD2 LEU 422 lone 4 100 - 5 - 8.9/934=2 HB2 ARG 74 - QD2 LEU 122 lone 4 92 - 5 - HB2 LEU 65 - QD2 LEU 86 lone 3 73 - 4 - HB2 LEU 65 - QD2 LEU 386 lone 3 73 - 4 - HB3 PRO 112 - QD2 LEU 386 lone 3 42 - 6 - HB3 PRO 112 - QD2 LEU 86 lone 3 42 - 6 - HB2 ARG 74 - QD2 LEU 386 lone 2 66 - 3 - HB VAL 104 - QD2 LEU 422 lone 2 60 - 4 - HB2 ARG 74 - QD2 LEU 86 lone 2 66 - 3 - HB2 LEU 65 - QD2 LEU 122 lone 2 97 - 2 - HB VAL 104 - QD2 LEU 122 lone 2 60 - 4 - HB2 LEU 65 - QD2 LEU 422 lone 2 97 - 2 - HB3 GLU 113 - QD2 LEU 422 lone 2 87 - 2 - HB3 GLU 113 - QD2 LEU 122 lone 2 87 - 2 - HG LEU 122 - QD2 LEU 86 lone 1 78 - 2 - HG LEU 122 - QD2 LEU 386 lone 1 78 - 2 - QB ARG 46 - QD2 LEU 86 lone 1 71 - 2 - QB ARG 46 - QD2 LEU 386 lone 1 71 - 2 - HB2 LEU 93 - QD2 LEU 422 lone 1 99 - 1 - HB2 LEU 93 - QD2 LEU 122 lone 1 99 - 1 - HB2 LEU 93 - QD2 LEU 86 lone 1 76 - 1 - HB2 LEU 93 - QD2 LEU 386 lone 1 76 - 1 - HB3 GLN 101 - QD2 LEU 386 lone 1 68 - 2 - HG LEU 118 - QD2 LEU 386 lone 1 78 - 1 - HG LEU 118 - QD2 LEU 86 lone 1 78 - 1 - HB3 PRO 112 - QD2 LEU 422 lone 1 63 - 1 - HB3 PRO 112 - QD2 LEU 122 lone 1 63 - 1 - HB3 GLN 101 - QD2 LEU 86 lone 1 68 - 1 - HB3 GLU 113 - QD2 LEU 386 lone 1 62 - 1 - HB3 GLU 113 - QD2 LEU 86 lone 1 62 - 1 - HB VAL 104 - QD2 LEU 86 lone 1 40 - 2 - HB VAL 104 - QD2 LEU 386 lone 1 40 - 2 - HB3 GLU 81 - QD2 LEU 422 lone 1 100 - 1 - HB3 GLU 81 - QD2 LEU 122 lone 1 100 - 1 - HB3 GLU 125 - QD2 LEU 386 lone 0 78 - 1 - HB3 GLU 125 - QD2 LEU 86 lone 0 78 - 1 - HB3 GLU 81 - QD2 LEU 386 lone 0 78 - 0 - HB3 GLU 81 - QD2 LEU 86 lone 0 78 - 0 - Peak 4012 from c13no.peaks (1.86, 0.87, 23.10 ppm; 2.82 A): 2 out of 28 assignments used, quality = 0.93: HB2 LEU 122 + QD2 LEU 122 OK 81 96 - 85 - 3.1=73, 4014/2.1=14, 3.0/934=6, ~4013=6...(14) HB2 LEU 122 + QD2 LEU 422 OK 65 96 - 69 - 4014/2.1=11, 1.8/4010=8, 3999/3.1=7, 570=7...(34) QB ARG 66 - QD2 LEU 122 lone 8 100 - 8 - 4014/2.1=2, 3999/3.1=1 QB ARG 66 - QD2 LEU 422 lone 8 100 - 8 - 4014/2.1=1, 3999/3.1=1 HG2 ARG 103 - QD2 LEU 422 poor 8 65 - 12 - ~4007=2, 2.5/4008=2 HG2 ARG 103 - QD2 LEU 122 poor 8 65 - 12 - ~4007=2, 2.5/4008=2 QB ARG 66 - QD2 LEU 386 lone 5 78 - 6 - 3147/8.4=1, 3145/8.4=1 QB ARG 66 - QD2 LEU 86 lone 4 78 - 6 - HG LEU 96 - QD2 LEU 122 lone 4 93 - 4 - HG2 ARG 103 - QD2 LEU 86 lone 3 44 - 7 - 2.5/4008=1 HG LEU 96 - QD2 LEU 422 lone 3 93 - 3 - HG2 ARG 103 - QD2 LEU 386 lone 3 44 - 7 - 2.5/4008=1 HB3 PRO 109 - QD2 LEU 86 lone 2 46 - 5 - ~3062=1 HB3 PRO 109 - QD2 LEU 386 lone 2 46 - 4 - ~3062=1 HB2 LEU 122 - QD2 LEU 86 lone 1 71 - 2 - HB2 LEU 122 - QD2 LEU 386 lone 1 71 - 2 - HB2 LYS 80 - QD2 LEU 386 lone 1 69 - 2 - HG2 GLN 91 - QD2 LEU 122 lone 1 78 - 1 - HB2 LYS 80 - QD2 LEU 86 lone 1 69 - 1 - HG2 GLN 91 - QD2 LEU 422 lone 1 78 - 1 - HB3 PRO 109 - QD2 LEU 422 lone 1 68 - 1 - HB3 PRO 109 - QD2 LEU 122 lone 1 68 - 1 - HG LEU 96 - QD2 LEU 386 lone 1 68 - 1 - HB2 LYS 80 - QD2 LEU 122 lone 1 95 - 1 - HB2 LYS 80 - QD2 LEU 422 lone 1 95 - 1 - HG LEU 96 - QD2 LEU 86 lone 0 68 - 1 - HG2 GLN 91 - QD2 LEU 386 lone 0 54 - 1 - HG2 GLN 91 - QD2 LEU 86 lone 0 54 - 1 - Peak 4013 from c13no.peaks (1.57, 0.87, 26.66 ppm; 2.98 A): 2 out of 14 assignments used, quality = 0.98: HB3 LEU 122 + QD1 LEU 122 OK 93 100 - 93 - 3.1=86, 1.8/4014=17, ~4012=7, 4.0/3995=5...(16) HB3 LEU 122 + QD1 LEU 422 OK 74 100 - 74 - 1.8/4014=14, 4010/2.1=8, 3999/3.1=8, 4019=8...(37) HG12 ILE 100 - QD1 LEU 422 OK 15 99 - 15 - 4016/2.1=2, 4010/2.1=2, 3998/3.1=1, 4.5/3994=1 HG12 ILE 100 - QD1 LEU 122 OK 15 99 - 15 - 4016/2.1=2, 4010/2.1=2, 3998/3.1=1, 4.5/3994=1 QG ARG 66 - QD1 LEU 122 lone 7 78 - 9 - 2.1/4014=2 QG ARG 66 - QD1 LEU 422 lone 7 78 - 9 - 2.1/4014=2, 3998/3.1=1 QG ARG 74 - QD1 LEU 422 lone 6 89 - 7 - QG ARG 74 - QD1 LEU 122 lone 6 89 - 7 - HB2 LEU 96 - QD1 LEU 122 lone 3 71 - 4 - HB2 LEU 96 - QD1 LEU 422 lone 2 71 - 3 - QB ALA 63 - QD1 LEU 422 lone 2 83 - 2 - QB ALA 63 - QD1 LEU 122 lone 2 83 - 2 - ?HB3 LEU 73 - QD1 LEU 122 lone 0 53 - 0 - ?HB3 LEU 73 - QD1 LEU 422 lone 0 53 - 0 - Peak 4014 from c13no.peaks (1.87, 0.87, 26.66 ppm; 2.60 A): 2 out of 14 assignments used, quality = 0.82: HB2 LEU 122 + QD1 LEU 122 OK 63 85 - 74 - 3.1=57, 1.8/4013=10, 4012/2.1=9, 3.0/565=4...(14) HB2 LEU 122 + QD1 LEU 422 OK 51 85 - 60 - 1.8/4013=8, 4012/2.1=8, 3999/3.1=5, 570=5...(29) QB ARG 66 - QD1 LEU 122 lone 7 99 - 6 - QB ARG 66 - QD1 LEU 422 lone 6 99 - 6 - HG LEU 96 - QD1 LEU 122 lone 4 99 - 4 - HG LEU 96 - QD1 LEU 422 lone 3 99 - 3 - QB ALA 61 - QD1 LEU 422 lone 2 68 - 2 - QB ALA 61 - QD1 LEU 122 lone 2 68 - 2 - HG2 GLN 91 - QD1 LEU 122 lone 1 60 - 2 - HG2 GLN 91 - QD1 LEU 422 lone 1 60 - 2 - HB3 PRO 109 - QD1 LEU 422 lone 1 85 - 1 - HB3 PRO 109 - QD1 LEU 122 lone 1 85 - 1 - HB2 LYS 80 - QD1 LEU 122 lone 0 99 - 0 - HB2 LYS 80 - QD1 LEU 422 lone 0 99 - 0 - Peak 4015 from c13no.peaks (1.94, 0.87, 26.66 ppm; 2.40 A): 1 out of 24 assignments used, quality = 0.98: HG LEU 122 + QD1 LEU 122 OK 98 98 - 100 - 2.1=100 HG LEU 122 - QD1 LEU 422 OK 44 98 - 45 - 4018=7, 3.0/4014=6, 3.0/4013=5, 4011/2.1=4...(21) HG LEU 118 - QD1 LEU 422 OK 12 98 - 12 - 3911/4.8=2, 3910/4.0=2, ~4017=1, 4011/2.1=1 HG LEU 118 - QD1 LEU 122 OK 11 98 - 11 - 3911/4.8=2, 3910/4.0=2, ~4017=1, 4011/2.1=1 HB3 ARG 103 - QD1 LEU 422 poor 7 65 - 11 - 3.3/4007=2, 4.0/3994=1 HB3 ARG 103 - QD1 LEU 122 poor 7 65 - 11 - 3.3/4007=2, 4.0/3994=1 HB3 GLN 101 - QD1 LEU 422 lone 4 99 - 4 - HB3 GLN 101 - QD1 LEU 122 lone 4 99 - 4 - QB ARG 46 - QD1 LEU 422 lone 4 85 - 4 - QB ARG 46 - QD1 LEU 122 lone 4 85 - 4 - HB3 GLU 125 - QD1 LEU 122 lone 3 99 - 3 - HB3 GLU 125 - QD1 LEU 422 lone 3 99 - 3 - HB2 ARG 74 - QD1 LEU 422 lone 3 78 - 4 - HB2 ARG 74 - QD1 LEU 122 lone 3 78 - 4 - HB VAL 104 - QD1 LEU 422 lone 2 78 - 3 - HB VAL 104 - QD1 LEU 122 lone 2 78 - 3 - HB2 LEU 65 - QD1 LEU 122 lone 2 100 - 2 - HB2 LEU 65 - QD1 LEU 422 lone 2 100 - 2 - HB3 GLU 113 - QD1 LEU 422 lone 1 71 - 1 - HB2 LEU 93 - QD1 LEU 422 lone 1 95 - 1 - HB3 GLU 113 - QD1 LEU 122 lone 1 71 - 1 - HB2 LEU 93 - QD1 LEU 122 lone 1 95 - 1 - HB3 GLU 81 - QD1 LEU 422 lone 1 100 - 0 - HB3 GLU 81 - QD1 LEU 122 lone 0 100 - 0 - Peak 4016 from c13no.peaks (1.57, 1.93, 26.66 ppm; 3.52 A): 2 out of 14 assignments used, quality = 1.00: HB3 LEU 122 + HG LEU 122 OK 100 100 - 100 - 3.0=100 HB3 LEU 122 + HG LEU 422 OK 86 100 - 86 - 4013/2.1=13, 4000=11, 3999/3.0=11, 4010/2.1=10...(39) HG12 ILE 100 - HG LEU 422 OK 18 99 - 18 - 4013/2.1=3, 4010/2.1=2, 3998/3.0=2, 2.1/4018=1...(6) HG12 ILE 100 - HG LEU 122 OK 18 99 - 18 - 4013/2.1=3, 4010/2.1=2, 3998/3.0=2, 2.1/4018=1...(6) QG ARG 66 - HG LEU 122 poor 10 78 - 12 - 3998/3.0=1, 4013/2.1=1, 4010/2.1=1, ~4014=1 QG ARG 66 - HG LEU 422 poor 10 78 - 12 - 3998/3.0=1, 4013/2.1=1, 4010/2.1=1, ~4014=1 QG ARG 74 - HG LEU 422 poor 9 89 - 10 - 4013/2.1=1, 4010/2.1=1 QG ARG 74 - HG LEU 122 poor 9 89 - 10 - 4013/2.1=1 HB2 LEU 96 - HG LEU 122 lone 3 71 - 4 - HB2 LEU 96 - HG LEU 422 lone 3 71 - 4 - QB ALA 63 - HG LEU 422 lone 2 83 - 3 - QB ALA 63 - HG LEU 122 lone 2 83 - 3 - ?HB3 LEU 73 - HG LEU 122 lone 0 53 - 0 - ?HB3 LEU 73 - HG LEU 422 lone 0 53 - 0 - Peak 4017 from c13no.peaks (1.44, 1.93, 26.66 ppm; 4.19 A): 2 out of 10 assignments used, quality = 0.45: HB3 LEU 118 + HG LEU 422 OK 26 76 - 35 - 6.1/4002=7, 3.0/4004=7, 3.9/3989=5, 1.8/534=3...(12) HB3 LEU 118 + HG LEU 122 OK 26 76 - 35 - 6.1/4002=7, 3.0/4004=7, 3.9/3989=5, 1.8/534=3...(12) QB ALA 102 - HG LEU 422 lone 9 100 - 9 - 5.1/4004=2, 2.9/1214=1, ~1586=1 QB ALA 102 - HG LEU 122 lone 8 100 - 8 - 5.1/4004=2, 2.9/1214=1, ~1586=1 QB ALA 42 - HG LEU 422 lone 3 100 - 3 - QB ALA 42 - HG LEU 122 lone 3 100 - 3 - QB ALA 55 - HG LEU 422 lone 3 97 - 3 - QB ALA 55 - HG LEU 122 lone 3 97 - 3 - ?HB3 LEU 73 - HG LEU 122 lone 0 71 - 1 - ?HB3 LEU 73 - HG LEU 422 lone 0 71 - 1 - Peak 4018 from c13no.peaks (0.87, 1.93, 26.66 ppm; 2.40 A): 3 out of 14 assignments used, quality = 1.00: QD1 LEU 122 + HG LEU 122 OK 100 100 - 100 - 2.1=100 QD2 LEU 122 + HG LEU 122 OK 100 100 - 100 - 2.1=100 QD1 LEU 122 + HG LEU 422 OK 47 100 - 47 - 4015=10, 4014/3.0=6, 4013/3.0=5, 2.1/4011=4...(22) QD2 LEU 122 - HG LEU 422 OK 44 100 - 45 - 4011=6, 2.1/4015=5, 4012/3.0=5, 4010/3.0=4...(21) QD1 ILE 100 - HG LEU 422 lone 9 97 - 10 - 2722/3.0=1, 2729/8.7=1 QD1 ILE 100 - HG LEU 122 lone 9 97 - 9 - 2722/3.0=1, 2729/8.8=1 QQG VAL 104 - HG LEU 422 lone 6 100 - 6 - 3585/5.2=1 QQG VAL 104 - HG LEU 122 lone 5 100 - 5 - 3585/5.1=1 QD2 LEU 86 - HG LEU 122 lone 1 81 - 2 - QD2 LEU 86 - HG LEU 422 lone 1 81 - 2 - QG2 VAL 77 - HG LEU 422 lone 1 89 - 1 - QG2 VAL 77 - HG LEU 122 lone 1 89 - 1 - ?HB3 LEU 73 - HG LEU 422 lone 1 100 - 1 - ?HB3 LEU 73 - HG LEU 122 lone 1 100 - 1 - Peak 4019 from c13no.peaks (0.86, 1.57, 42.42 ppm; 3.16 A): 4 out of 14 assignments used, quality = 1.00: QD2 LEU 122 + HB3 LEU 122 OK 100 100 - 100 - 3.1=100 QD1 LEU 122 + HB3 LEU 122 OK 99 99 - 100 - 3.1=100 QD1 LEU 122 + HB3 LEU 422 OK 81 99 - 81 - 4013=16, 4014/1.8=15, 2.1/4010=9, 3.1/3999=9...(37) QD2 LEU 122 + HB3 LEU 422 OK 79 100 - 80 - 4010=14, 4012/1.8=12, 2.1/4013=11, 3.1/3999=9...(35) QD1 ILE 100 - HB3 LEU 422 OK 22 89 - 24 - 2722=3, 3484/3.0=2, 2.1/3473=2, 569/1.8=2...(9) QD1 ILE 100 - HB3 LEU 122 OK 21 89 - 24 - 2722=3, 3484/3.0=2, 2.1/3473=2, 569/1.8=2...(9) QQG VAL 104 - HB3 LEU 422 OK 10 98 - 10 - 3585/4.0=3 QQG VAL 104 - HB3 LEU 122 poor 10 98 - 10 - 3585/4.0=3 QG2 VAL 77 - HB3 LEU 422 lone 2 76 - 3 - QG2 VAL 77 - HB3 LEU 122 lone 2 76 - 3 - QD2 LEU 86 - HB3 LEU 122 lone 2 65 - 3 - QD2 LEU 86 - HB3 LEU 422 lone 2 65 - 3 - ?HB3 LEU 73 - HB3 LEU 422 lone 2 99 - 2 - ?HB3 LEU 73 - HB3 LEU 122 lone 2 99 - 2 - Peak 4021 from c13no.peaks (0.87, 4.33, 57.00 ppm; 4.38 A): 4 out of 18 assignments used, quality = 1.00: QD1 LEU 122 + HA ARG 123 OK 78 99 - 78 - 6.2=35, 4014/6.0=8, 4013/6.0=7, 3995/6.3=6...(22) QD2 LEU 122 + HA ARG 123 OK 75 99 - 76 - 6.2=35, 3992/2.9=7, 4012/6.0=7, 934/5.3=6...(20) QD1 LEU 122 + HA ARG 423 OK 74 99 - 75 - 5.0/4046=8, 3995/5.8=7, 933=7, 4014/6.1=6...(33) QD2 LEU 122 + HA ARG 423 OK 72 99 - 73 - 5.0/4046=8, 3992/3.0=6, 934/5.4=6, 2.1/933=6...(30) QD1 ILE 100 - HA ARG 423 OK 34 100 - 34 - 2729/4.4=10, 3484=5, 4039/2.5=3, 3484/5.4=3...(12) QD1 ILE 100 - HA ARG 123 OK 34 100 - 34 - 2729/4.2=11, 3484=5, 4039/2.5=3, 3484/5.3=3...(12) QG2 VAL 77 - HA ARG 423 OK 17 97 - 17 - 1737/3.0=2, 4.0/4047=2, ~2774=1, ~2763=1 QG2 VAL 77 - HA ARG 123 OK 16 97 - 17 - 1737/2.9=2, 4.0/4047=2, ~2774=1, ~2763=1 QQG VAL 104 - HA ARG 423 OK 15 100 - 15 - 3585/5.8=4 QQG VAL 104 - HA ARG 123 OK 14 100 - 14 - 3585/6.3=4 QG2 ILE 100 - HA ARG 423 OK 12 71 - 16 - 3.0/3484=4, 4039/2.5=2, ~4039=2, 2.1/1231=1 QG2 ILE 100 - HA ARG 123 OK 11 71 - 16 - 3.0/3484=4, 4039/2.5=2, ~4039=2, 2.1/1231=1 QG1 VAL 77 - HA ARG 423 poor 9 63 - 14 - 4.0/4047=2, ~1737=1, ~2774=1, 2763/3.0=1 QG1 VAL 77 - HA ARG 123 poor 9 63 - 13 - 4.0/4047=2, ~1737=1, ~2774=1, 2763/2.9=1 QD2 LEU 86 - HA ARG 423 lone 8 92 - 9 - QD2 LEU 86 - HA ARG 123 lone 8 92 - 8 - ?HB3 LEU 73 - HA ARG 423 lone 4 100 - 4 - ?HB3 LEU 73 - HA ARG 123 lone 4 100 - 3 - Peak 4022 from c13no.peaks (1.75, 3.32, 44.13 ppm; 2.92 A): 2 out of 28 assignments used, quality = 1.00: HG3 ARG 123 + QD ARG 123 OK 100 100 - 100 - 2.5=100 HG3 ARG 123 + QD ARG 423 OK 47 100 - 47 - 1226=11, 2.5/4030=9, 1.8/1228=8, 3.9/1220=4...(14) HG3 ARG 103 - QD ARG 423 lone 6 98 - 6 - 1226=1 HG3 ARG 103 - QD ARG 123 lone 6 98 - 6 - 1226=1 HB2 LEU 86 - QD ARG 123 lone 4 96 - 4 - HB2 LEU 86 - QD ARG 423 lone 4 96 - 4 - HB2 ARG 108 - QD ARG 123 lone 2 97 - 2 - HB2 ARG 108 - QD ARG 423 lone 2 97 - 2 - QB LEU 84 - QD ARG 423 lone 1 100 - 1 - QB LEU 84 - QD ARG 123 lone 1 100 - 1 - HG2 ARG 70 - QD ARG 423 lone 1 99 - 1 - HG2 ARG 70 - QD ARG 123 lone 1 99 - 1 - QE MET 83 - QD ARG 123 lone 1 81 - 1 - QE MET 83 - QD ARG 423 lone 1 81 - 1 - HG3 PRO 109 - QD ARG 123 lone 1 100 - 1 - HG3 PRO 109 - QD ARG 423 lone 1 100 - 1 - HG2 ARG 78 - QD ARG 423 lone 1 90 - 1 - HG2 ARG 78 - QD ARG 123 lone 1 90 - 1 - HB2 LEU 62 - QD ARG 423 lone 0 100 - 0 - HB2 LEU 62 - QD ARG 123 lone 0 100 - 0 - HG LEU 89 - QD ARG 123 lone 0 81 - 0 - HG LEU 89 - QD ARG 423 lone 0 81 - 0 - QD LYS 80 - QD ARG 123 lone 0 97 - 0 - QD LYS 80 - QD ARG 423 lone 0 97 - 0 - HB2 LEU 45 - QD ARG 123 lone 0 100 - 0 - HB2 LEU 45 - QD ARG 423 lone 0 100 - 0 - ?HB3 LEU 73 - QD ARG 123 lone 0 28 - 0 - ?HB3 LEU 73 - QD ARG 423 lone 0 28 - 0 - Peak 4023 from c13no.peaks (1.83, 3.32, 44.13 ppm; 2.86 A): 1 out of 22 assignments used, quality = 1.00: HG2 ARG 123 + QD ARG 123 OK 100 100 - 100 - 2.5=100 HG2 ARG 123 - QD ARG 423 OK 44 100 - 45 - 1228=9, 2.5/4030=8, 1.8/1226=8, 3.9/1220=4...(13) HB2 LEU 122 - QD ARG 423 OK 20 78 - 26 - 4.6/612=3, 3.0/1235=2, 6.0/1220=2, 3.1/4026=2...(14) HB2 LEU 122 - QD ARG 123 OK 18 78 - 23 - 7.6=5, 4.6/612=3, 3.0/1235=2, 3.1/4026=2...(9) HB ILE 100 - QD ARG 423 OK 12 97 - 13 - 3.2/2729=6 HB ILE 100 - QD ARG 123 OK 12 97 - 13 - 3.2/2729=6 HB3 ARG 124 - QD ARG 123 poor 9 65 - 13 - 7.2=6, 1338/5.4=2, 6.3/1235=1, 7.6/612=1 HB3 ARG 124 - QD ARG 423 poor 8 65 - 12 - 6.1/4030=2, 6.3/1220=2, 4059/5.4=1, 7.9/4022=1 HG2 ARG 103 - QD ARG 423 lone 6 99 - 6 - 1228=1, 1.8/1226=1 HG2 ARG 103 - QD ARG 123 lone 6 99 - 6 - 1228=1, 1.8/1226=1 HG LEU 86 - QD ARG 123 lone 4 83 - 5 - 1228=1 HG LEU 86 - QD ARG 423 lone 4 83 - 5 - 1228=1 HG LEU 87 - QD ARG 123 lone 2 89 - 2 - HG LEU 87 - QD ARG 423 lone 2 89 - 2 - HB3 ARG 74 - QD ARG 423 lone 1 63 - 2 - HB3 ARG 74 - QD ARG 123 lone 1 63 - 2 - HG3 PRO 112 - QD ARG 123 lone 1 100 - 1 - HG3 PRO 112 - QD ARG 423 lone 1 100 - 1 - HG LEU 84 - QD ARG 423 lone 1 99 - 1 - HG LEU 84 - QD ARG 123 lone 1 99 - 1 - HG2 GLN 91 - QD ARG 123 lone 0 96 - 0 - HG2 GLN 91 - QD ARG 423 lone 0 96 - 0 - Peak 4024 from c13no.peaks (1.97, 3.32, 44.13 ppm; 3.00 A): 2 out of 28 assignments used, quality = 1.00: QB ARG 123 + QD ARG 123 OK 100 100 - 100 - 2.2=100 QB ARG 123 + QD ARG 423 OK 62 100 - 62 - 4030=14, 2.5/1226=7, 2.5/1228=6, 2.5/1220=5...(26) QG PRO 75 - QD ARG 423 lone 5 93 - 5 - QG PRO 75 - QD ARG 123 lone 5 93 - 5 - HB2 ARG 103 - QD ARG 423 lone 4 76 - 5 - HB2 ARG 103 - QD ARG 123 lone 4 76 - 5 - HB VAL 104 - QD ARG 123 lone 3 99 - 3 - HB VAL 104 - QD ARG 423 lone 3 99 - 3 - HB3 GLN 101 - QD ARG 423 lone 2 78 - 3 - 6.8/2729=2 HB3 GLN 101 - QD ARG 123 lone 2 78 - 3 - 6.8/2729=2 HB3 PRO 126 - QD ARG 423 lone 2 98 - 2 - 1061/9.0=1 QB GLU 76 - QD ARG 423 lone 2 87 - 2 - QB ARG 70 - QD ARG 423 lone 2 99 - 2 - QB ARG 70 - QD ARG 123 lone 2 99 - 2 - QB GLU 76 - QD ARG 123 lone 2 87 - 2 - HB3 PRO 126 - QD ARG 123 lone 1 98 - 1 - HB3 PRO 98 - QD ARG 423 lone 1 90 - 1 - HB3 PRO 98 - QD ARG 123 lone 1 90 - 1 - HB2 PRO 109 - QD ARG 423 lone 1 87 - 1 - HB2 PRO 109 - QD ARG 123 lone 1 87 - 1 - HB2 GLU 53 - QD ARG 123 lone 1 100 - 1 - HB2 GLU 53 - QD ARG 423 lone 1 100 - 1 - HB2 LEU 65 - QD ARG 123 lone 1 68 - 1 - HB2 LEU 65 - QD ARG 423 lone 1 68 - 1 - QB GLN 82 - QD ARG 423 lone 0 68 - 1 - QB GLN 82 - QD ARG 123 lone 0 68 - 1 - HG LEU 93 - QD ARG 123 lone 0 73 - 0 - HG LEU 93 - QD ARG 423 lone 0 73 - 0 - Peak 4025 from c13no.peaks (0.98, 3.32, 44.13 ppm; 3.62 A): 2 out of 10 assignments used, quality = 0.57: QG2 VAL 119 + QD ARG 123 OK 35 99 - 35 - 1756=14, 2.1/4028=8, 4.3/4042=5, 5.8/4027=4...(9) QG2 VAL 119 + QD ARG 423 OK 34 99 - 35 - 1756=14, 2.1/4028=8, 4.3/4042=5, 5.8/4027=4...(8) ?HB3 LEU 73 - QD ARG 123 lone 2 100 - 2 - ?HB3 LEU 73 - QD ARG 423 lone 2 100 - 2 - QD2 LEU 87 - QD ARG 123 lone 2 76 - 2 - QD2 LEU 87 - QD ARG 423 lone 2 76 - 2 - QD2 LEU 68 - QD ARG 123 lone 2 98 - 2 - QD2 LEU 68 - QD ARG 423 lone 2 98 - 2 - HG LEU 65 - QD ARG 123 lone 1 100 - 1 - HG LEU 65 - QD ARG 423 lone 1 100 - 1 - Peak 4026 from c13no.peaks (0.87, 3.32, 44.13 ppm; 4.20 A): 4 out of 14 assignments used, quality = 0.96: QD1 LEU 122 + QD ARG 123 OK 56 100 - 56 - 7.6=17, 5.0/612=7, 4039/2.2=5, 6.2/1235=4...(21) QD1 LEU 122 + QD ARG 423 OK 55 100 - 56 - 5.0/612=7, 6.0/4030=6, 6.2/1220=5, 4039/2.3=4...(27) QD2 LEU 122 + QD ARG 423 OK 54 100 - 54 - 5.0/612=7, 6.0/4030=6, 6.2/1220=5, 4.0/1235=4...(25) QD2 LEU 122 + QD ARG 123 OK 52 100 - 52 - 7.6=17, 5.0/612=7, 4039/2.2=4, 6.2/1235=4...(18) QD1 ILE 100 - QD ARG 123 OK 38 97 - 39 - 2729=19, 3484/4.2=3, 4039/2.2=2, 631/2.5=2...(13) QD1 ILE 100 - QD ARG 423 OK 38 97 - 39 - 2729=19, 3484/4.4=3, 4039/2.3=2, 631/2.5=2...(13) QQG VAL 104 - QD ARG 123 OK 11 100 - 11 - 3585/7.9=2 QQG VAL 104 - QD ARG 423 OK 11 100 - 11 - 3585/8.5=2 QD2 LEU 86 - QD ARG 123 lone 7 81 - 9 - 2.1/1228=1 QD2 LEU 86 - QD ARG 423 lone 7 81 - 9 - 2.1/1228=1 QG2 VAL 77 - QD ARG 123 lone 7 89 - 8 - 1737/5.1=1 QG2 VAL 77 - QD ARG 423 lone 7 89 - 8 - ?HB3 LEU 73 - QD ARG 423 lone 3 100 - 3 - ?HB3 LEU 73 - QD ARG 123 lone 3 100 - 3 - Peak 4027 from c13no.peaks (4.57, 3.32, 44.13 ppm; 3.62 A): 4 out of 4 assignments used, quality = 0.74: HA ASP 120 + QD ARG 123 OK 42 98 - 42 - 4031/2.2=9, 4032/2.5=8, 4035/2.5=8, 2.9/4042=6...(11) HA ASP 120 + QD ARG 423 OK 41 98 - 42 - 4031/2.3=9, 4032/2.5=8, 4035/2.5=7, 2.9/4042=6...(11) HA GLU 125 + QD ARG 423 OK 14 89 - 16 - 4032/2.5=3, 4031/2.3=2, 4035/2.5=2, 7.8/4030=2...(7) HA GLU 125 + QD ARG 123 OK 13 89 - 15 - 4031/2.2=4, 4032/2.5=3, 4035/2.5=2, ~1336=2...(6) Peak 4028 from c13no.peaks (2.26, 3.32, 44.13 ppm; 4.05 A): 2 out of 24 assignments used, quality = 0.51: HB VAL 119 + QD ARG 123 OK 30 99 - 30 - 2.1/4025=17, 4.5/4042=7, 6.2/4027=5, ~3955=2...(6) HB VAL 119 + QD ARG 423 OK 29 99 - 30 - 2.1/4025=17, 4.5/4042=7, 6.2/4027=5, 550/1756=2...(6) QG GLU 54 - QD ARG 123 lone 3 100 - 3 - 2190/4040=2 QG GLU 54 - QD ARG 423 lone 3 100 - 3 - 2190/4040=2 HG2 PRO 97 - QD ARG 123 lone 3 81 - 4 - 3429/4040=1 HG2 PRO 97 - QD ARG 423 lone 3 81 - 4 - 3429/4040=1 HG2 PRO 58 - QD ARG 123 lone 3 100 - 3 - 2179/4040=1 HG2 PRO 58 - QD ARG 423 lone 3 100 - 3 - 2179/4040=1 HG3 GLU 114 - QD ARG 423 lone 2 99 - 2 - HG3 GLU 114 - QD ARG 123 lone 2 99 - 2 - HB2 PRO 38 - QD ARG 123 lone 2 100 - 2 - HB2 PRO 38 - QD ARG 423 lone 2 100 - 2 - HG3 GLU 76 - QD ARG 423 lone 2 81 - 2 - HG3 GLU 76 - QD ARG 123 lone 2 81 - 2 - HG3 GLU 67 - QD ARG 123 lone 2 98 - 2 - HG3 GLU 67 - QD ARG 423 lone 2 98 - 2 - HB2 GLN 64 - QD ARG 123 lone 2 83 - 2 - HB2 GLN 64 - QD ARG 423 lone 2 83 - 2 - HB2 LEU 89 - QD ARG 123 lone 1 100 - 1 - HB2 LEU 89 - QD ARG 423 lone 1 100 - 1 - HG3 GLU 85 - QD ARG 123 lone 1 100 - 1 - HG3 GLU 85 - QD ARG 423 lone 1 100 - 1 - HG2 PRO 40 - QD ARG 123 lone 1 100 - 1 - HG2 PRO 40 - QD ARG 423 lone 1 100 - 1 - Peak 4030 from c13no.peaks (3.32, 1.97, 30.87 ppm; 3.30 A): 2 out of 4 assignments used, quality = 1.00: QD ARG 123 + QB ARG 123 OK 100 100 - 100 - 2.2=100 QD ARG 123 + QB ARG 423 OK 69 100 - 70 - 4024=15, 1226/2.5=9, 1228/2.5=8, 1220/2.5=7...(29) HB2 TRP 72 - QB ARG 423 lone 6 100 - 6 - HB2 TRP 72 - QB ARG 123 lone 5 100 - 5 - Peak 4031 from c13no.peaks (4.56, 1.97, 30.87 ppm; 4.15 A): 4 out of 4 assignments used, quality = 0.82: HA ASP 120 + QB ARG 423 OK 49 100 - 49 - 4027/2.3=14, 4032/2.5=11, 4035/2.5=11, 610/3.4=8...(9) HA ASP 120 + QB ARG 123 OK 49 100 - 49 - 4027/2.2=14, 4035/2.5=11, 4032/2.5=11, 610/3.4=8...(8) HA GLU 125 + QB ARG 123 OK 19 60 - 31 - 7.8=15, 4027/2.2=5, 4032/2.5=4, 4035/2.5=4...(6) HA GLU 125 + QB ARG 423 OK 13 60 - 21 - 4027/2.3=5, 4032/2.5=3, 610/3.4=3, 4035/2.5=3...(6) Peak 4032 from c13no.peaks (4.57, 1.75, 27.63 ppm; 4.33 A): 4 out of 8 assignments used, quality = 0.82: HA ASP 120 + HG3 ARG 423 OK 49 100 - 49 - 4027/2.5=15, 4031/2.5=13, 4035/1.8=13, 610/4.9=6...(8) HA ASP 120 + HG3 ARG 123 OK 49 100 - 49 - 4027/2.5=15, 4035/1.8=13, 4031/2.5=13, ~4042=6...(7) HA GLU 125 + HG3 ARG 123 OK 17 76 - 23 - 4031/2.5=5, 4027/2.5=5, 4035/1.8=4, ~1336=3...(6) HA GLU 125 + HG3 ARG 423 OK 15 76 - 20 - 4027/2.5=5, 4035/1.8=4, 4031/2.5=3, 610/4.9=3...(6) HA ASP 120 - HG3 ARG 403 lone 3 98 - 3 - HA ASP 120 - HG3 ARG 103 lone 3 98 - 3 - HA GLU 125 - HG3 ARG 403 lone 1 72 - 2 - HA GLU 125 - HG3 ARG 103 lone 1 72 - 2 - Peak 4033 from c13no.peaks (4.33, 1.75, 27.63 ppm; 3.57 A): 2 out of 28 assignments used, quality = 0.96: HA ARG 123 + HG3 ARG 123 OK 87 100 - 87 - 3.9=75, 1231/1.8=10, 2.9/4043=8, 1235/2.5=8...(11) HA ARG 123 + HG3 ARG 423 OK 66 100 - 67 - 1232=15, 1230/2.5=10, 1220/2.5=8, 1231/1.8=8...(18) HA LEU 122 - HG3 ARG 123 OK 34 87 - 39 - 6.9=14, 3985/4.9=7, 5.3/1232=5, 1222/2.5=5...(10) HA LEU 122 - HG3 ARG 423 OK 31 87 - 36 - 3.6/4043=6, 1222/2.5=4, 3985/4.9=4, 5.3/1232=4...(18) HA ARG 123 - HG3 ARG 403 lone 8 98 - 8 - 1232=2 HA ARG 123 - HG3 ARG 103 lone 8 98 - 8 - 1232=2 HA LEU 122 - HG3 ARG 403 lone 6 83 - 7 - HA LEU 122 - HG3 ARG 103 lone 6 83 - 7 - HA ARG 108 - HG3 ARG 423 lone 5 95 - 6 - HA ARG 108 - HG3 ARG 123 lone 5 95 - 6 - HA PRO 75 - HG3 ARG 423 lone 5 81 - 6 - HA PRO 75 - HG3 ARG 123 lone 5 81 - 6 - HA GLN 107 - HG3 ARG 103 lone 4 98 - 4 - ~530=1 HA ALA 61 - HG3 ARG 423 lone 4 96 - 4 - HA GLN 107 - HG3 ARG 403 lone 4 98 - 4 - ~530=1 HA ALA 61 - HG3 ARG 123 lone 4 96 - 4 - HA GLN 107 - HG3 ARG 423 lone 4 100 - 3 - HA GLN 107 - HG3 ARG 123 lone 3 100 - 3 - HA ARG 108 - HG3 ARG 403 lone 3 91 - 3 - HA ARG 108 - HG3 ARG 103 lone 3 91 - 3 - HA PRO 75 - HG3 ARG 403 lone 2 76 - 3 - HA PRO 75 - HG3 ARG 103 lone 2 76 - 3 - HB2 SER 111 - HG3 ARG 423 lone 2 85 - 2 - HB2 SER 111 - HG3 ARG 123 lone 2 85 - 2 - HB2 SER 111 - HG3 ARG 403 lone 2 81 - 2 - HA ALA 61 - HG3 ARG 403 lone 2 92 - 2 - HB2 SER 111 - HG3 ARG 103 lone 2 81 - 2 - HA ALA 61 - HG3 ARG 103 lone 2 92 - 2 - Peak 4034 from c13no.peaks (4.33, 1.82, 27.63 ppm; 3.47 A): 2 out of 42 assignments used, quality = 0.94: HA ARG 123 + HG2 ARG 123 OK 84 100 - 84 - 3.9=70, 1232/1.8=15, 1235/2.5=8, 2.9/4044=7...(10) HA ARG 123 + HG2 ARG 423 OK 64 100 - 64 - 1232/1.8=11, 1231=10, 1230/2.5=10, 1220/2.5=8...(18) HA LEU 122 - HG2 ARG 123 OK 33 87 - 38 - 6.9=13, 3985/4.9=7, 1222/2.5=5, 4033/1.8=4...(11) HA LEU 122 - HG2 ARG 423 OK 30 87 - 35 - 3.6/4044=6, 1222/2.5=4, 3985/4.9=4, 1235/2.5=4...(16) HA PRO 75 - HG LEU 386 poor 8 67 - 12 - ~3264=4, 2693=2, 2694/2.1=1, 8.6/3066=1 HA PRO 75 - HG LEU 86 poor 8 67 - 12 - ~3264=4, 2693=2, 2694/2.1=1, 8.6/3066=1 HA ARG 123 - HG2 ARG 403 lone 7 96 - 8 - 1232/1.8=1, 1231=1 HA ARG 123 - HG2 ARG 103 lone 7 96 - 8 - 1232/1.8=1, 1231=1 HA LEU 122 - HG2 ARG 403 lone 6 80 - 8 - HA LEU 122 - HG2 ARG 103 lone 6 80 - 7 - HA PRO 75 - HG2 ARG 423 lone 6 81 - 7 - HA PRO 75 - HG2 ARG 123 lone 5 81 - 6 - HA ARG 108 - HG2 ARG 423 lone 4 95 - 5 - HA ARG 108 - HG2 ARG 123 lone 4 95 - 5 - HA ARG 123 - HG LEU 86 lone 4 90 - 5 - HA ARG 123 - HG LEU 386 lone 4 90 - 5 - HA ARG 108 - HG LEU 86 lone 4 81 - 5 - HA ARG 108 - HG LEU 386 lone 4 81 - 5 - HA GLN 107 - HG2 ARG 103 lone 4 97 - 4 - ~530=1 HA GLN 107 - HG2 ARG 403 lone 4 97 - 4 - ~530=1 HA ALA 61 - HG2 ARG 423 lone 4 96 - 4 - HA ALA 61 - HG2 ARG 123 lone 3 96 - 3 - HA GLN 107 - HG2 ARG 423 lone 3 100 - 3 - HA GLN 107 - HG2 ARG 123 lone 3 100 - 3 - HA GLN 107 - HG LEU 386 lone 2 90 - 2 - HA GLN 107 - HG LEU 86 lone 2 90 - 2 - HB2 SER 111 - HG2 ARG 423 lone 2 85 - 2 - HA PRO 75 - HG2 ARG 403 lone 2 74 - 3 - HA LEU 122 - HG LEU 86 lone 2 73 - 3 - HA ARG 108 - HG2 ARG 403 lone 2 89 - 2 - HA LEU 122 - HG LEU 386 lone 2 73 - 3 - HA PRO 75 - HG2 ARG 103 lone 2 74 - 3 - HB2 SER 111 - HG2 ARG 403 lone 2 78 - 2 - HB2 SER 111 - HG2 ARG 123 lone 2 85 - 2 - HB2 SER 111 - HG2 ARG 103 lone 2 78 - 2 - HB2 SER 111 - HG LEU 386 lone 2 71 - 3 - HA ARG 108 - HG2 ARG 103 lone 2 89 - 2 - HB2 SER 111 - HG LEU 86 lone 2 71 - 3 - HA ALA 61 - HG2 ARG 403 lone 1 90 - 1 - HA ALA 61 - HG2 ARG 103 lone 1 90 - 1 - HA ALA 61 - HG LEU 386 lone 1 83 - 1 - HA ALA 61 - HG LEU 86 lone 1 83 - 1 - Peak 4035 from c13no.peaks (4.56, 1.82, 27.63 ppm; 4.32 A): 4 out of 12 assignments used, quality = 0.80: HA ASP 120 + HG2 ARG 123 OK 48 100 - 48 - 4027/2.5=14, 4031/2.5=13, 4032/1.8=13, ~4042=6...(8) HA ASP 120 + HG2 ARG 423 OK 48 100 - 48 - 4027/2.5=14, 4031/2.5=14, 4032/1.8=13, ~4042=6...(7) HA GLU 125 + HG2 ARG 123 OK 16 60 - 26 - 4031/2.5=5, 4032/1.8=5, 3.0/1336=5, 4027/2.5=5...(8) HA GLU 125 + HG2 ARG 423 OK 13 60 - 23 - 4027/2.5=5, 4032/1.8=4, 4031/2.5=3, 3.0/1336=3...(7) HA ASP 120 - HG2 ARG 403 lone 3 96 - 3 - HA ASP 120 - HG2 ARG 103 lone 3 96 - 3 - HA GLU 125 - HG2 ARG 403 lone 1 54 - 2 - HA GLU 125 - HG2 ARG 103 lone 1 54 - 2 - HA ASP 120 - HG LEU 86 lone 1 90 - 1 - HA ASP 120 - HG LEU 386 lone 1 90 - 1 - HA GLU 125 - HG LEU 386 lone 1 49 - 2 - HA GLU 125 - HG LEU 86 lone 1 49 - 2 - Peak 4036 from c13no.peaks (0.87, 1.75, 27.63 ppm; 3.28 A): 6 out of 36 assignments used, quality = 0.93: QQG VAL 104 + HG3 ARG 103 OK 44 98 - 45 - 5.7=19, 4.9/3544=4, 3543/3.0=3, 3556/3.0=3...(15) QD1 LEU 122 + HG3 ARG 123 OK 37 99 - 37 - 7.3=9, 5.0/4043=4, 4039/2.5=4, 4014/8.1=3...(15) QD1 LEU 122 + HG3 ARG 423 OK 35 99 - 36 - 5.0/4043=3, 4039/2.5=3, 4026/2.5=3, 4015/8.8=3...(20) QD2 LEU 122 + HG3 ARG 123 OK 34 99 - 34 - 7.3=9, 5.0/4043=4, 4039/2.5=3, 4026/2.5=3...(14) QD2 LEU 122 + HG3 ARG 423 OK 33 99 - 33 - 5.0/4043=3, 4026/2.5=3, 4039/2.5=3, 934/4.0=3...(20) QQG VAL 104 + HG3 ARG 403 OK 28 98 - 29 - 3582/4.9=3, 3578/3.6=3, 3543/3.0=2, 3593/6.4=2...(15) QD1 ILE 100 - HG3 ARG 403 OK 25 97 - 26 - 2728/2.5=3, 4.2/3549=3, 631/1.8=2, 3543/3.0=2...(12) QD1 ILE 100 - HG3 ARG 103 OK 24 97 - 25 - 2728/2.5=3, 4.2/3549=3, 631/1.8=2, 3543/3.0=2...(11) QD1 ILE 100 - HG3 ARG 423 OK 23 100 - 23 - 2729/2.5=9, 631/1.8=2, 4039/2.5=2, 3484/4.0=2 QD1 ILE 100 - HG3 ARG 123 OK 23 100 - 23 - 2729/2.5=9, 631/1.8=2, 4039/2.5=2, 3484/3.9=2 QG2 ILE 100 - HG3 ARG 403 OK 20 67 - 31 - 3.2/3549=4, 1614/2.5=2, 4.0/3562=2, 3543/3.0=2...(15) QG2 ILE 100 - HG3 ARG 103 OK 20 67 - 30 - 3.2/3549=3, 1614/2.5=2, 3543/3.0=2, 4.0/3562=2...(15) QD1 LEU 122 - HG3 ARG 403 OK 19 97 - 19 - 4007/2.5=5, 3994/5.0=2, ~4008=1, 3556/3.0=1...(6) QD1 LEU 122 - HG3 ARG 103 OK 18 97 - 19 - 4007/2.5=4, 3994/4.8=2, ~4008=1, 3556/3.0=1...(6) QD2 LEU 122 - HG3 ARG 403 OK 16 96 - 17 - ~4007=3, 4008/2.5=2, 4012/1.8=1, 3556/3.0=1 QD2 LEU 122 - HG3 ARG 103 OK 15 96 - 16 - ~4007=3, 4008/2.5=2, 4012/1.8=1, 3556/3.0=1 QD2 LEU 86 - HG3 ARG 403 OK 12 88 - 13 - 4008/2.5=1, ~3061=1, 827/3.6=1, 3543/3.0=1 QD2 LEU 86 - HG3 ARG 103 OK 12 88 - 13 - 4008/2.5=2, ~3061=1, 3543/3.0=1, 827/3.8=1 QG2 ILE 100 - HG3 ARG 123 OK 11 71 - 16 - ~2729=4, 4039/2.5=1, 3.2/3549=1, 625/1.8=1 QG2 ILE 100 - HG3 ARG 423 OK 11 71 - 16 - ~2729=4, 4039/2.5=1, 3.2/3549=1, 625/1.8=1 QG2 VAL 77 - HG3 ARG 423 lone 6 97 - 6 - QQG VAL 104 - HG3 ARG 123 lone 6 100 - 6 - 3585/7.8=1 QQG VAL 104 - HG3 ARG 423 lone 6 100 - 6 - QD2 LEU 86 - HG3 ARG 123 lone 6 92 - 6 - QD2 LEU 86 - HG3 ARG 423 lone 6 92 - 6 - QG2 VAL 77 - HG3 ARG 123 lone 6 97 - 6 - QG2 VAL 77 - HG3 ARG 403 lone 5 93 - 6 - QG2 VAL 77 - HG3 ARG 103 lone 5 93 - 5 - ?HB3 LEU 73 - HG3 ARG 403 lone 3 97 - 3 - ?HB3 LEU 73 - HG3 ARG 103 lone 3 97 - 3 - QG1 VAL 77 - HG3 ARG 423 lone 3 63 - 5 - QG1 VAL 77 - HG3 ARG 123 lone 3 63 - 5 - QG1 VAL 77 - HG3 ARG 403 lone 3 59 - 4 - QG1 VAL 77 - HG3 ARG 103 lone 2 59 - 4 - ?HB3 LEU 73 - HG3 ARG 423 lone 2 100 - 2 - ?HB3 LEU 73 - HG3 ARG 123 lone 2 100 - 2 - Peak 4037 from c13no.peaks (1.83, 1.75, 27.63 ppm; 2.40 A): 2 out of 44 assignments used, quality = 1.00: HG2 ARG 123 + HG3 ARG 123 OK 100 100 - 100 - 1.8=100 HG2 ARG 103 + HG3 ARG 103 OK 96 96 - 100 - 1.8=100 HG2 ARG 123 - HG3 ARG 423 OK 25 100 - 26 - 2.5/1226=5, 1228/2.5=4, 3.9/1232=3, ~1226=2...(12) HB ILE 100 - HG3 ARG 403 OK 14 93 - 15 - 3.0/3549=2, 448/3.0=2, 2.1/3554=1 HB ILE 100 - HG3 ARG 103 OK 13 93 - 15 - 3.0/3549=2, 448/3.0=1, 2.1/3554=1 HB2 LEU 122 - HG3 ARG 423 OK 13 78 - 16 - 4.6/4043=2, 3998/8.0=2, 4023/2.5=1, 7.6/4022=1...(6) HG2 ARG 103 - HG3 ARG 403 OK 11 96 - 12 - 448/3.0=2, 2.5/3550=1, 3.8/3544=1, 3547/2.5=1 HB2 LEU 122 - HG3 ARG 123 poor 9 78 - 11 - 4.6/4043=2, 4023/2.5=1, 3.0/4033=1, 6.0/1232=1 HB ILE 100 - HG3 ARG 423 lone 8 97 - 8 - ~2729=1 HB ILE 100 - HG3 ARG 123 lone 8 97 - 8 - ~2729=1 HG LEU 86 - HG3 ARG 103 lone 5 78 - 7 - HG LEU 86 - HG3 ARG 403 lone 5 78 - 6 - HB3 ARG 124 - HG3 ARG 423 lone 5 65 - 7 - HB2 LEU 122 - HG3 ARG 403 lone 5 74 - 6 - HB3 ARG 124 - HG3 ARG 123 lone 4 65 - 7 - 4052/8.7=2, 1338/5.2=1, 6.3/1232=1 HB2 LEU 122 - HG3 ARG 103 lone 4 74 - 6 - HG2 ARG 123 - HG3 ARG 403 lone 3 98 - 3 - HG2 ARG 103 - HG3 ARG 423 lone 3 99 - 3 - HG2 ARG 123 - HG3 ARG 103 lone 3 98 - 3 - HG2 ARG 103 - HG3 ARG 123 lone 3 99 - 3 - HG LEU 86 - HG3 ARG 123 lone 3 83 - 3 - HG LEU 86 - HG3 ARG 423 lone 3 83 - 3 - HG LEU 87 - HG3 ARG 423 lone 1 89 - 2 - HG LEU 87 - HG3 ARG 123 lone 1 89 - 1 - HB3 ARG 74 - HG3 ARG 423 lone 1 63 - 2 - HG3 PRO 112 - HG3 ARG 403 lone 1 98 - 1 - HB3 ARG 74 - HG3 ARG 123 lone 1 63 - 2 - HG3 PRO 112 - HG3 ARG 103 lone 1 98 - 1 - HG LEU 87 - HG3 ARG 403 lone 1 84 - 1 - HG LEU 87 - HG3 ARG 103 lone 1 84 - 1 - HG LEU 84 - HG3 ARG 123 lone 1 99 - 1 - HG LEU 84 - HG3 ARG 423 lone 1 99 - 1 - HG3 PRO 112 - HG3 ARG 123 lone 1 100 - 1 - HG3 PRO 112 - HG3 ARG 423 lone 1 100 - 1 - HB3 ARG 74 - HG3 ARG 403 lone 1 59 - 1 - HG LEU 84 - HG3 ARG 403 lone 1 96 - 1 - HG LEU 84 - HG3 ARG 103 lone 1 96 - 1 - HB3 ARG 74 - HG3 ARG 103 lone 1 59 - 1 - HB3 ARG 124 - HG3 ARG 403 lone 1 61 - 1 - HB3 ARG 124 - HG3 ARG 103 lone 0 61 - 1 - HG2 GLN 91 - HG3 ARG 423 lone 0 96 - 0 - HG2 GLN 91 - HG3 ARG 123 lone 0 96 - 0 - HG2 GLN 91 - HG3 ARG 403 lone 0 92 - 0 - HG2 GLN 91 - HG3 ARG 103 lone 0 92 - 0 - Peak 4038 from c13no.peaks (0.87, 1.82, 27.63 ppm; 3.07 A): 5 out of 42 assignments used, quality = 0.94: QD2 LEU 86 + HG LEU 86 OK 67 67 - 100 - 2.1=100 QQG VAL 104 + HG2 ARG 103 OK 39 96 - 40 - 5.7=16, 4.8/448=6, 3578/3.8=3, 3556/3.0=3...(13) QD2 LEU 86 + HG LEU 386 OK 39 67 - 58 - 2.1/829=7, 3051/3.0=5, ~829=5, 3050=5...(28) QD1 LEU 122 + HG2 ARG 123 OK 33 100 - 33 - 7.3=7, 4014/8.1=3, 5.0/4044=3, 4026/2.5=3...(15) QD1 LEU 122 + HG2 ARG 423 OK 31 100 - 32 - 4015/8.8=3, 5.0/4044=3, 4026/2.5=3, 4014/8.0=3...(16) QD2 LEU 122 - HG2 ARG 423 OK 30 100 - 30 - 5.0/4044=3, 4026/2.5=3, 4018/8.8=2, 934/4.0=2...(17) QD2 LEU 122 - HG2 ARG 123 OK 30 100 - 30 - 7.3=7, 5.0/4044=3, 4026/2.5=3, 4039/2.5=2...(13) QQG VAL 104 - HG2 ARG 403 OK 24 96 - 26 - 3582/4.9=3, 3578/3.6=3, 3593/6.4=2, 3556/3.0=2...(14) QD1 ILE 100 - HG2 ARG 403 OK 23 91 - 25 - 2728/2.5=3, 631=2, 4.2/3548=2, 3.0/625=1...(11) QD1 ILE 100 - HG2 ARG 423 OK 22 97 - 23 - 2729/2.5=8, 631=2, 3484/4.0=1, 4039/2.5=1...(7) QD1 ILE 100 - HG2 ARG 123 OK 22 97 - 23 - 2729/2.5=8, 631=2, 3484/3.9=1, 4039/2.5=1...(7) QD1 ILE 100 - HG2 ARG 103 OK 22 91 - 24 - 2728/2.5=3, 631=2, 4.2/3548=2, 3.0/625=1...(11) QD1 LEU 122 - HG2 ARG 403 OK 16 97 - 16 - 4007/2.5=4, 3994/5.0=2, ~4008=1, 4036/1.8=1 QD1 LEU 122 - HG2 ARG 103 OK 15 97 - 16 - 4007/2.5=4, 3994/4.8=2, ~4008=1, 4036/1.8=1 QD2 LEU 122 - HG2 ARG 403 OK 14 97 - 14 - ~4007=2, 4008/2.5=2 QD2 LEU 122 - HG2 ARG 103 OK 13 97 - 14 - ~4007=2, 4008/2.5=2 QD2 LEU 86 - HG2 ARG 403 poor 9 74 - 12 - 4008/2.5=1, ~3061=1, 2.1/829=1 QD2 LEU 86 - HG2 ARG 103 poor 9 74 - 12 - 4008/2.5=1, ~3061=1, 2.1/829=1 QD1 ILE 100 - HG LEU 86 lone 7 84 - 8 - QD1 ILE 100 - HG LEU 386 lone 7 84 - 8 - QQG VAL 104 - HG2 ARG 123 lone 6 100 - 6 - QD2 LEU 86 - HG2 ARG 123 lone 5 81 - 6 - QD2 LEU 86 - HG2 ARG 423 lone 5 81 - 6 - QQG VAL 104 - HG2 ARG 423 lone 5 100 - 5 - QG2 VAL 77 - HG LEU 86 lone 5 75 - 7 - 1736/3.6=1 QG2 VAL 77 - HG LEU 386 lone 4 75 - 6 - QG2 VAL 77 - HG2 ARG 423 lone 4 89 - 4 - QG2 VAL 77 - HG2 ARG 123 lone 4 89 - 4 - QQG VAL 104 - HG LEU 86 lone 3 90 - 4 - QQG VAL 104 - HG LEU 386 lone 3 90 - 4 - QG2 VAL 77 - HG2 ARG 403 lone 3 82 - 4 - QG2 VAL 77 - HG2 ARG 103 lone 3 82 - 4 - ?HB3 LEU 73 - HG2 ARG 403 lone 3 95 - 3 - ?HB3 LEU 73 - HG2 ARG 103 lone 2 95 - 2 - QD1 LEU 122 - HG LEU 86 lone 2 90 - 2 - QD2 LEU 122 - HG LEU 86 lone 2 90 - 2 - QD1 LEU 122 - HG LEU 386 lone 2 90 - 2 - QD2 LEU 122 - HG LEU 386 lone 2 90 - 2 - ?HB3 LEU 73 - HG2 ARG 423 lone 2 100 - 2 - ?HB3 LEU 73 - HG2 ARG 123 lone 2 100 - 2 - ?HB3 LEU 73 - HG LEU 86 lone 1 89 - 1 - ?HB3 LEU 73 - HG LEU 386 lone 1 89 - 1 - Peak 4039 from c13no.peaks (0.89, 1.97, 30.87 ppm; 3.34 A): 6 out of 22 assignments used, quality = 0.94: QD1 LEU 122 + QB ARG 123 OK 48 87 - 55 - 6.0=18, 933/2.5=4, 5.0/1300=4, 3995/5.9=3...(26) QD2 LEU 122 + QB ARG 123 OK 44 85 - 52 - 6.0=18, 934/2.5=4, 5.0/1300=4, 4.0/1222=3...(24) QD1 LEU 122 + QB ARG 423 OK 42 87 - 48 - 5.0/4048=4, 933/2.5=4, 1302/3.4=3, 4014/6.1=3...(29) QD2 LEU 122 + QB ARG 423 OK 39 85 - 47 - 5.0/4048=4, 934/2.5=4, 3992/3.4=3, 934/5.4=3...(27) QD1 ILE 100 + QB ARG 423 OK 25 99 - 26 - 2729/2.3=10, 3484/2.5=2, 631/2.5=2, 2729/4030=2...(6) QD1 ILE 100 + QB ARG 123 OK 25 99 - 25 - 2729/2.2=10, 3484/2.5=2, 631/2.5=2, 3484/5.4=1...(6) QG2 ILE 100 - QB ARG 423 OK 18 95 - 19 - ~2729=4, ~3484=1, 625/2.5=1, ~4026=1 QG2 ILE 100 - QB ARG 123 OK 18 95 - 19 - ~2729=4, ~3484=1, 625/2.5=1, ~4026=1 QG2 VAL 77 - QB ARG 423 lone 9 100 - 9 - 1737/3.4=1 QG2 VAL 77 - QB ARG 123 lone 9 100 - 8 - 1737/3.4=1 QQG VAL 104 - QB ARG 423 lone 8 92 - 9 - 3585/6.2=2 QQG VAL 104 - QB ARG 123 lone 8 92 - 8 - 3585/5.9=2 QG1 VAL 77 - QB ARG 423 lone 7 90 - 8 - QG1 VAL 77 - QB ARG 123 lone 7 90 - 8 - QD2 LEU 86 - QB ARG 123 lone 7 100 - 7 - QD2 LEU 86 - QB ARG 423 lone 7 100 - 7 - QD2 LEU 118 - QB ARG 423 lone 3 63 - 5 - 8.7/4031=1 QD2 LEU 118 - QB ARG 123 lone 3 63 - 4 - 8.7/4031=1 ?HB3 LEU 73 - QB ARG 423 lone 2 100 - 2 - ?HB3 LEU 73 - QB ARG 123 lone 2 100 - 2 - QG1 VAL 88 - QB ARG 123 lone 1 83 - 1 - QG1 VAL 88 - QB ARG 423 lone 1 83 - 1 - Peak 4040 from c13no.peaks (6.55, 3.32, 44.13 ppm; 5.27 A): 0 out of 2 assignments used, low quality = 0.36: QE TYR 52 - QD ARG 123 OK 20 99 - 20 - 3974/4025=4, 3485/2729=4, 3485/2729=4, 3974/1756=3 QE TYR 52 - QD ARG 423 OK 20 99 - 20 - 3974/4025=4, 3485/2729=4, 3485/2729=4, 3974/1756=3 Peak 4041 from c13no.peaks (7.83, 3.32, 44.13 ppm; 4.67 A): 4 out of 8 assignments used, quality = 0.95: H ARG 123 + QD ARG 123 OK 71 76 - 94 - 5.1=78, 4043/2.5=14, 4044/2.5=13, 2.9/1235=12...(21) H ARG 123 + QD ARG 423 OK 64 76 - 84 - 3.4/4030=16, 612=14, 2.9/1220=14, 4043/2.5=12...(28) H LEU 118 + QD ARG 123 OK 31 99 - 31 - 6.6/4025=7, 7.3/4042=5, 7.5/4028=3, 4043/2.5=3...(13) H LEU 118 + QD ARG 423 OK 30 99 - 31 - 6.6/4025=7, 7.3/4042=5, 7.5/4028=3, 4043/2.5=3...(12) H GLU 114 - QD ARG 423 lone 9 100 - 9 - 4043/2.5=1, 4044/2.5=1 H GLU 114 - QD ARG 123 lone 9 100 - 9 - 4043/2.5=1, 4044/2.5=1 H GLN 82 - QD ARG 423 lone 2 78 - 3 - H GLN 82 - QD ARG 123 lone 2 78 - 3 - Peak 4042 from c13no.peaks (8.39, 3.32, 44.13 ppm; 5.34 A): 2 out of 6 assignments used, quality = 0.86: H ASP 120 + QD ARG 123 OK 64 100 - 64 - 2.9/4027=18, 4.3/4025=16, ~4031=11, 4.5/4028=10...(12) H ASP 120 + QD ARG 423 OK 62 100 - 63 - 2.9/4027=18, 4.3/4025=16, ~4031=11, 4.5/4028=10...(12) H ALA 55 - QD ARG 123 lone 7 97 - 7 - 4.3/4028=1, 810/2.5=1 H ALA 55 - QD ARG 423 lone 7 97 - 7 - 4.3/4028=1, 810/2.5=1 H ARG 48 - QD ARG 123 lone 3 81 - 3 - H ARG 48 - QD ARG 423 lone 3 81 - 3 - Peak 4043 from c13no.peaks (7.82, 1.75, 27.63 ppm; 4.02 A): 4 out of 12 assignments used, quality = 0.94: H ARG 123 + HG3 ARG 123 OK 75 92 - 82 - 4.9=54, 2.9/1232=14, 3565/1.8=12, 1300/2.5=11...(17) H ARG 123 + HG3 ARG 423 OK 65 92 - 71 - 4048/2.5=12, 3565/1.8=11, 2.9/1232=11, 612/2.5=9...(25) H LEU 118 + HG3 ARG 423 OK 14 93 - 16 - 4041/2.5=4, 4044/1.8=2, 4048/2.5=2, 591/5.0=1 H LEU 118 + HG3 ARG 123 OK 14 93 - 15 - 4041/2.5=4, 4044/1.8=2, 4048/2.5=2, 2.9/3544=1 H ARG 123 - HG3 ARG 403 lone 7 88 - 8 - 3565/1.8=1, 2.9/1232=1 H ARG 123 - HG3 ARG 103 lone 7 88 - 8 - 3565/1.8=1, 2.9/1232=1 H GLU 114 - HG3 ARG 423 lone 7 97 - 7 - 4044/1.8=1, 4041/2.5=1 H GLU 114 - HG3 ARG 123 lone 6 97 - 6 - 4044/1.8=1, 4041/2.5=1 H LEU 118 - HG3 ARG 403 lone 6 89 - 6 - 2.9/3544=1 H LEU 118 - HG3 ARG 103 lone 5 89 - 6 - 2.9/3544=1 H GLU 114 - HG3 ARG 403 lone 2 94 - 2 - H GLU 114 - HG3 ARG 103 lone 2 94 - 2 - Peak 4044 from c13no.peaks (7.82, 1.82, 27.63 ppm; 3.95 A): 4 out of 18 assignments used, quality = 0.94: H ARG 123 + HG2 ARG 123 OK 74 92 - 81 - 4.9=51, 4043/1.8=13, 1300/2.5=11, 612/2.5=10...(16) H ARG 123 + HG2 ARG 423 OK 66 92 - 73 - 4048/2.5=12, 4043/1.8=11, 612/2.5=9, 1301=8...(26) H LEU 118 + HG2 ARG 423 OK 14 93 - 15 - 4041/2.5=3, 4043/1.8=2, 4048/2.5=2, 591/5.0=1 H LEU 118 + HG2 ARG 123 OK 14 93 - 15 - 4041/2.5=3, 4043/1.8=2, 4048/2.5=2, 591/5.2=1 H ARG 123 - HG2 ARG 403 lone 8 86 - 9 - 3563/1.8=1 H ARG 123 - HG2 ARG 103 lone 7 86 - 9 - 3563/1.8=1 H GLU 114 - HG2 ARG 423 lone 6 97 - 6 - 4043/1.8=1, 4041/2.5=1 H GLU 114 - HG2 ARG 123 lone 6 97 - 6 - 4043/1.8=1, 4041/2.5=1 H GLU 114 - HG LEU 386 lone 5 85 - 6 - 1278/2.1=1 H LEU 118 - HG2 ARG 403 lone 5 87 - 6 - H LEU 118 - HG2 ARG 103 lone 5 87 - 6 - H GLU 114 - HG LEU 86 lone 5 85 - 5 - 1278/2.1=1 H ARG 123 - HG LEU 86 lone 4 78 - 5 - H ARG 123 - HG LEU 386 lone 4 78 - 5 - H LEU 118 - HG LEU 386 lone 3 80 - 4 - H LEU 118 - HG LEU 86 lone 3 80 - 4 - H GLU 114 - HG2 ARG 403 lone 2 92 - 2 - H GLU 114 - HG2 ARG 103 lone 2 92 - 2 - Peak 4046 from c13no.peaks (7.80, 4.33, 57.00 ppm; 3.72 A): 2 out of 10 assignments used, quality = 1.00: H ARG 123 + HA ARG 123 OK 100 100 - 100 - 2.9=100 H ARG 123 + HA ARG 423 OK 69 100 - 69 - 4048/2.5=11, 3.4/1230=9, 591/3.6=8, 611=7...(28) H ALA 61 - HA ARG 423 lone 6 95 - 6 - H VAL 77 - HA ARG 423 lone 6 81 - 7 - 4.7/4047=1 H ALA 61 - HA ARG 123 lone 6 95 - 6 - H VAL 77 - HA ARG 123 lone 6 81 - 7 - 4.7/4047=1 H GLU 114 - HA ARG 423 lone 4 65 - 6 - H GLU 114 - HA ARG 123 lone 4 65 - 6 - H GLY 94 - HA ARG 423 lone 1 65 - 1 - H GLY 94 - HA ARG 123 lone 1 65 - 1 - Peak 4047 from c13no.peaks (8.01, 4.33, 57.00 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.99: H ARG 124 + HA ARG 123 OK 97 97 - 100 - 3.6=100 H ARG 124 + HA ARG 423 OK 57 97 - 59 - 591/3.0=12, 4.0/1230=9, 4.6/4046=8, 608=6...(20) H ARG 108 - HA ARG 423 OK 17 100 - 16 - 498=2, 609/3.0=2, 3.9/1232=1 H ARG 108 - HA ARG 123 OK 16 100 - 16 - 498=2, 609/2.9=2, 3.9/1232=1 H ARG 78 - HA ARG 423 OK 16 92 - 17 - 299/5.4=9, 609/3.0=3 H ARG 78 - HA ARG 123 OK 15 92 - 16 - 299/5.4=8, 609/2.9=3 H LEU 73 - HA ARG 423 lone 7 83 - 8 - 4.2/1220=1 H LEU 73 - HA ARG 123 lone 6 83 - 7 - H CYS 49 - HA ARG 123 lone 2 90 - 2 - H CYS 49 - HA ARG 423 lone 2 90 - 2 - Peak 4048 from c13no.peaks (7.81, 1.97, 30.87 ppm; 3.42 A): 2 out of 10 assignments used, quality = 1.00: H ARG 123 + QB ARG 123 OK 99 99 - 100 - 3.4=100 H ARG 123 + QB ARG 423 OK 69 99 - 69 - 1300=9, 4046/2.5=9, 2.9/1230=9, 612/2.3=7...(30) H LEU 118 - QB ARG 423 OK 10 76 - 13 - 4041/2.3=2, 4043/2.5=2, 4044/2.5=1, 591/4.0=1 H LEU 118 - QB ARG 123 poor 10 76 - 13 - 4041/2.2=2, 4043/2.5=2, 4044/2.5=1, 593/5.9=1 H GLU 114 - QB ARG 423 lone 5 85 - 6 - H GLU 114 - QB ARG 123 lone 5 85 - 5 - H ALA 61 - QB ARG 423 lone 4 81 - 5 - H ALA 61 - QB ARG 123 lone 4 81 - 5 - H VAL 77 - QB ARG 423 lone 3 60 - 4 - H VAL 77 - QB ARG 123 lone 3 60 - 4 - Peak 4050 from c13no.peaks (3.23, 1.80, 31.47 ppm; 3.86 A): 2 out of 12 assignments used, quality = 1.00: QD ARG 124 + HB3 ARG 124 OK 99 99 - 100 - 3.2=100 QD ARG 124 + HB3 ARG 424 OK 79 99 - 80 - 4051/1.8=17, 4052=14, 4053/2.5=13, 2.1/4054=12...(21) HA LEU 73 - HB3 ARG 424 lone 10 99 - 10 - 1854/4.0=1, 574/3.0=1, 3.0/4059=1, 578/1.8=1 HA LEU 73 - HB3 ARG 124 lone 10 99 - 10 - 1854/4.0=1, 574/3.0=1, 3.0/4059=1, 578/1.8=1 HD3 PRO 97 - HB3 ARG 424 lone 6 98 - 6 - 3.0/3393=1 HD3 PRO 97 - HB3 ARG 124 lone 6 98 - 6 - 3.0/3393=1 QD ARG 103 - HB3 ARG 424 lone 3 89 - 3 - QD ARG 103 - HB3 ARG 124 lone 2 89 - 3 - HD2 ARG 70 - HB3 ARG 424 lone 1 100 - 1 - HD2 ARG 70 - HB3 ARG 124 lone 1 100 - 1 - QD ARG 46 - HB3 ARG 424 lone 0 65 - 1 - QD ARG 46 - HB3 ARG 124 lone 0 65 - 1 - Peak 4051 from c13no.peaks (1.89, 3.22, 43.48 ppm; 2.80 A): 2 out of 16 assignments used, quality = 0.88: HB2 ARG 124 + QD ARG 124 OK 76 99 - 76 - 3.2=69, 1.8/4052=13, 3.0/1247=6, ~573=4 HB2 ARG 124 + QD ARG 424 OK 51 99 - 51 - 577/2.1=10, 1.8/4052=9, 2.5/4053=8, 578=6...(20) HG LEU 96 - QD ARG 424 lone 3 89 - 3 - HG LEU 96 - QD ARG 124 lone 3 89 - 3 - QB ALA 61 - QD ARG 424 lone 1 100 - 1 - HB3 PRO 112 - QD ARG 424 lone 1 89 - 1 - QB ALA 61 - QD ARG 124 lone 1 100 - 1 - HB3 PRO 112 - QD ARG 124 lone 1 89 - 1 - HB3 ARG 103 - QD ARG 424 lone 1 71 - 1 - HB3 PRO 109 - QD ARG 424 lone 1 100 - 1 - HB3 PRO 109 - QD ARG 124 lone 1 100 - 1 - HB3 ARG 103 - QD ARG 124 lone 1 71 - 1 - HB2 LYS 80 - QD ARG 424 lone 0 87 - 0 - HB2 LYS 80 - QD ARG 124 lone 0 87 - 0 - HB3 GLU 113 - QD ARG 424 lone 0 65 - 0 - HB3 GLU 113 - QD ARG 124 lone 0 65 - 0 - Peak 4052 from c13no.peaks (1.80, 3.22, 43.48 ppm; 2.91 A): 2 out of 24 assignments used, quality = 0.93: HB3 ARG 124 + QD ARG 124 OK 84 100 - 84 - 3.2=77, 1.8/4051=19, 3.0/1247=6, ~573=4...(7) HB3 ARG 124 + QD ARG 424 OK 58 100 - 58 - 1.8/4051=12, 4054/2.1=9, 2.5/4053=8, 4050=8...(20) HG2 ARG 123 - QD ARG 424 poor 10 78 - 13 - 7.9/4051=2, 4054/2.1=2, 7.4/4053=1, 6.9/1247=1 HG2 ARG 123 - QD ARG 124 poor 8 78 - 10 - 7.9/4051=3, 6.9/1247=2, 4054/2.1=1, 1338/5.3=1 HB3 ARG 74 - QD ARG 424 lone 6 100 - 6 - HB3 ARG 74 - QD ARG 124 lone 6 100 - 6 - HB ILE 100 - QD ARG 424 lone 4 92 - 4 - HB ILE 100 - QD ARG 124 lone 3 92 - 4 - QE MET 83 - QD ARG 424 lone 3 68 - 5 - 1643/4.1=1 QE MET 83 - QD ARG 124 lone 3 68 - 4 - HG LEU 86 - QD ARG 424 lone 2 99 - 2 - HG LEU 86 - QD ARG 124 lone 2 99 - 2 - HG LEU 87 - QD ARG 424 lone 1 98 - 1 - HG3 PRO 112 - QD ARG 424 lone 1 78 - 2 - HG LEU 87 - QD ARG 124 lone 1 98 - 1 - HG3 PRO 112 - QD ARG 124 lone 1 78 - 1 - HB3 GLU 41 - QD ARG 424 lone 1 100 - 1 - HB3 GLU 41 - QD ARG 124 lone 1 100 - 1 - HG LEU 84 - QD ARG 424 lone 1 85 - 1 - HG LEU 84 - QD ARG 124 lone 1 85 - 1 - QB ARG 48 - QD ARG 424 lone 0 89 - 0 - QB ARG 48 - QD ARG 124 lone 0 89 - 0 - HB3 GLU 53 - QD ARG 424 lone 0 98 - 0 - HB3 GLU 53 - QD ARG 124 lone 0 98 - 0 - Peak 4053 from c13no.peaks (1.68, 3.22, 43.48 ppm; 2.74 A): 2 out of 14 assignments used, quality = 1.00: QG ARG 124 + QD ARG 124 OK 100 100 - 100 - 2.1=100 QG ARG 124 + QD ARG 424 OK 49 100 - 50 - 2.5/4051=9, 2.5/4052=7, 4055/3.3=7, 4054/3.3=5...(20) HB3 MET 83 - QD ARG 424 lone 3 87 - 4 - HB3 MET 83 - QD ARG 124 lone 3 87 - 3 - HB2 ARG 78 - QD ARG 424 lone 2 81 - 2 - HB2 ARG 78 - QD ARG 124 lone 1 81 - 2 - HB3 LEU 87 - QD ARG 424 lone 1 99 - 1 - QB GLN 91 - QD ARG 424 lone 1 100 - 1 - QB GLN 91 - QD ARG 124 lone 1 100 - 1 - HB3 LEU 87 - QD ARG 124 lone 1 99 - 1 - HB3 ARG 108 - QD ARG 424 lone 1 63 - 1 - HB3 ARG 108 - QD ARG 124 lone 1 63 - 1 - ?HB3 LEU 73 - QD ARG 424 lone 0 37 - 0 - ?HB3 LEU 73 - QD ARG 124 lone 0 37 - 0 - Peak 4054 from c13no.peaks (1.80, 1.68, 27.31 ppm; 2.79 A): 2 out of 24 assignments used, quality = 1.00: HB3 ARG 124 + QG ARG 124 OK 100 100 - 100 - 2.5=100 HB3 ARG 124 + QG ARG 424 OK 59 100 - 59 - 1.8/577=12, 4052/2.1=8, 3.0/573=6, 3.2/4053=6...(23) HG2 ARG 123 - QG ARG 424 OK 12 78 - 15 - 8.7/4053=3, 7.9/577=2, 5.2/1339=2, 4052/2.1=1...(6) HG2 ARG 123 - QG ARG 124 OK 10 78 - 13 - 7.4=5, 5.2/1339=2, 6.9/573=2, 4052/2.1=1 HB3 ARG 74 - QG ARG 424 lone 6 100 - 6 - HB3 ARG 74 - QG ARG 124 lone 5 100 - 5 - QE MET 83 - QG ARG 424 lone 3 68 - 5 - 1643/3.3=1 QE MET 83 - QG ARG 124 lone 3 68 - 5 - 1643/3.4=1 HB ILE 100 - QG ARG 424 lone 3 92 - 3 - HB ILE 100 - QG ARG 124 lone 2 92 - 3 - HG LEU 86 - QG ARG 424 lone 2 99 - 1 - HG LEU 87 - QG ARG 424 lone 1 98 - 1 - HG LEU 86 - QG ARG 124 lone 1 99 - 1 - HG LEU 87 - QG ARG 124 lone 1 98 - 1 - HG3 PRO 112 - QG ARG 424 lone 1 78 - 2 - HB3 GLU 41 - QG ARG 124 lone 1 100 - 1 - HB3 GLU 41 - QG ARG 424 lone 1 100 - 1 - HG3 PRO 112 - QG ARG 124 lone 1 78 - 1 - HG LEU 84 - QG ARG 424 lone 1 85 - 1 - HG LEU 84 - QG ARG 124 lone 1 85 - 1 - QB ARG 48 - QG ARG 424 lone 0 89 - 0 - QB ARG 48 - QG ARG 124 lone 0 89 - 0 - HB3 GLU 53 - QG ARG 424 lone 0 98 - 0 - HB3 GLU 53 - QG ARG 124 lone 0 98 - 0 - Peak 4055 from c13no.peaks (1.89, 1.68, 27.31 ppm; 2.94 A): 2 out of 16 assignments used, quality = 1.00: HB2 ARG 124 + QG ARG 124 OK 99 99 - 100 - 2.5=100 HB2 ARG 124 + QG ARG 424 OK 68 99 - 68 - 577=17, 4051/2.1=12, 1.8/4054=10, 3.0/573=7...(24) HG LEU 96 - QG ARG 424 lone 3 89 - 3 - HG LEU 96 - QG ARG 124 lone 2 89 - 3 - HB3 PRO 112 - QG ARG 424 lone 2 89 - 2 - HB3 PRO 112 - QG ARG 124 lone 2 89 - 2 - QB ALA 61 - QG ARG 424 lone 1 100 - 1 - QB ALA 61 - QG ARG 124 lone 1 100 - 1 - HB3 ARG 103 - QG ARG 424 lone 1 71 - 2 - HB3 ARG 103 - QG ARG 124 lone 1 71 - 1 - HB3 PRO 109 - QG ARG 424 lone 1 100 - 1 - HB3 PRO 109 - QG ARG 124 lone 1 100 - 1 - HB2 LYS 80 - QG ARG 424 lone 0 87 - 0 - HB2 LYS 80 - QG ARG 124 lone 0 87 - 0 - HB3 GLU 113 - QG ARG 424 lone 0 65 - 0 - HB3 GLU 113 - QG ARG 124 lone 0 65 - 0 - Peak 4056 from c13no.peaks (7.99, 4.37, 56.29 ppm; 3.95 A): 2 out of 14 assignments used, quality = 0.99: H ARG 124 + HA ARG 124 OK 96 96 - 100 - 2.9=100 H ARG 124 + HA ARG 424 OK 68 96 - 71 - 4.0/575=10, 4.0/1242=9, 1339/3.3=9, 4.4/1244=9...(22) H LEU 73 - HA ARG 424 OK 10 100 - 10 - 3.0/574=1, 4059/3.0=1, 4057/3.0=1 H LEU 73 - HA ARG 124 lone 10 100 - 10 - 3.0/574=1, 4059/3.0=1, 4057/3.0=1 H ARG 108 - HA ARG 424 lone 5 65 - 7 - H ARG 108 - HA ARG 124 lone 5 65 - 7 - H GLY 121 - HA ARG 424 lone 2 73 - 3 - 1319/8.4=1 H VAL 104 - HA ARG 124 lone 2 73 - 3 - H VAL 104 - HA ARG 424 lone 2 73 - 3 - H GLY 121 - HA ARG 124 lone 2 73 - 2 - H GLU 41 - HA ARG 124 lone 1 65 - 2 - H GLU 41 - HA ARG 424 lone 1 65 - 1 - H ARG 70 - HA ARG 424 lone 0 63 - 1 - H ARG 70 - HA ARG 124 lone 0 63 - 1 - Peak 4057 from c13no.peaks (8.00, 1.90, 31.47 ppm; 4.11 A): 2 out of 16 assignments used, quality = 1.00: H ARG 124 + HB2 ARG 124 OK 100 100 - 100 - 4.0=100 H ARG 124 + HB2 ARG 424 OK 71 100 - 71 - 2.9/575=13, 1339/2.5=12, 4059/1.8=11, 4056/3.0=10...(16) H ARG 78 - HB2 ARG 424 OK 10 57 - 17 - 299/3.0=10, 589/4.0=2, 4059/1.8=2, 299/575=1 H ARG 78 - HB2 ARG 124 poor 9 57 - 16 - 299/3.0=9, 589/4.4=2, 4059/1.8=1, 299/572=1 H LEU 73 - HB2 ARG 424 lone 9 100 - 9 - 4059/1.8=2, 4056/3.0=2 H LEU 73 - HB2 ARG 124 lone 9 100 - 8 - 4059/1.8=2, 4056/3.0=2 H ARG 108 - HB2 ARG 424 lone 6 83 - 8 - 4059/1.8=1 H ARG 108 - HB2 ARG 124 lone 6 83 - 7 - H LEU 73 - HB3 ARG 403 poor 5 45 - 12 - 315/4.0=2, 3569/1.8=2, 749/3.3=1, ~449=1 H LEU 73 - HB3 ARG 103 poor 5 45 - 11 - 315/4.0=2, 3569/1.8=2, 749/3.3=1, ~449=1 H ARG 124 - HB3 ARG 403 lone 2 45 - 5 - H ARG 124 - HB3 ARG 103 lone 2 45 - 5 - H ARG 108 - HB3 ARG 403 lone 1 32 - 3 - H ARG 108 - HB3 ARG 103 lone 1 32 - 3 - H ARG 78 - HB3 ARG 403 lone 0 20 - 1 - H ARG 78 - HB3 ARG 103 lone 0 20 - 1 - Peak 4059 from c13no.peaks (8.00, 1.80, 31.47 ppm; 4.47 A): 2 out of 8 assignments used, quality = 1.00: H ARG 124 + HB3 ARG 124 OK 100 100 - 100 - 4.0=100 H ARG 124 + HB3 ARG 424 OK 80 100 - 80 - 2.9/1242=15, 1339/2.5=13, 4057/1.8=13, 4056/3.0=12...(20) H LEU 73 - HB3 ARG 424 OK 12 100 - 12 - 4056/3.0=2, 3.0/4050=2, 4057/1.8=2 H ARG 78 - HB3 ARG 424 OK 12 57 - 20 - 299/3.0=11, 589/4.0=3, 4057/1.8=2, 299/1242=1 H LEU 73 - HB3 ARG 124 OK 12 100 - 11 - 4056/3.0=2, 3.0/4050=2, 4057/1.8=2 H ARG 78 - HB3 ARG 124 OK 11 57 - 18 - 299/3.0=11, 589/4.4=2, 4057/1.8=2, 299/1238=1 H ARG 108 - HB3 ARG 424 lone 7 83 - 9 - 4057/1.8=1 H ARG 108 - HB3 ARG 124 lone 7 83 - 8 - 4057/1.8=1 Peak 4060 from c13no.peaks (-0.06, 2.06, 29.90 ppm; 5.39 A): 4 out of 4 assignments used, quality = 0.94: QD2 LEU 96 + HB2 GLN 401 OK 69 72 - 96 - 1752/3.0=18, 3515/1.8=17, ~3331=17, 2.1/4062=14...(41) QD2 LEU 96 + HB2 GLN 101 OK 69 72 - 95 - 1752/3.0=18, 3515/1.8=17, ~3331=17, 2.1/4062=14...(41) QD2 LEU 96 + HB2 GLU 425 OK 22 92 - 24 - 4064/1.8=5, 2.1/4062=3, ~4065=3, 1748/2.5=2...(6) QD2 LEU 96 + HB2 GLU 125 OK 22 92 - 23 - 4064/1.8=5, 2.1/4062=3, ~4065=3, 1748/2.5=2...(6) Peak 4061 from c13no.peaks (0.33, 2.06, 29.90 ppm; 5.50 A): 0 out of 4 assignments used, low quality = 0.00: ?HB3 LEU 73 - HB2 GLU 425 lone 0 47 - 1 - ?HB3 LEU 73 - HB2 GLU 125 lone 0 47 - 1 - ?HB3 LEU 73 - HB2 GLN 401 lone 0 34 - 1 - ?HB3 LEU 73 - HB2 GLN 101 lone 0 34 - 1 - Peak 4062 from c13no.peaks (0.55, 2.06, 29.90 ppm; 4.61 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 96 + HB2 GLN 401 OK 76 83 - 92 - 3331/3.0=20, 3513/1.8=12, 4092/3.0=11, 2.1/4060=11...(37) QD1 LEU 96 + HB2 GLN 101 OK 76 83 - 91 - 3331/3.0=20, 3513/1.8=12, 4092/2.9=11, 2.1/4060=11...(37) ?HB3 LEU 73 - HB2 GLN 401 OK 31 58 - 53 - 3500/3.0=7, 4092/3.0=7, 3513/1.8=7, 1212/4.3=6...(16) ?HB3 LEU 73 - HB2 GLN 101 OK 29 58 - 51 - 3500/3.0=7, 4092/2.9=7, 3513/1.8=6, 1212/4.6=6...(15) QD1 LEU 96 - HB2 GLU 425 OK 19 100 - 18 - 2.1/4060=3, 4065/1.8=3, ~4064=3, ~3515=1...(6) QD1 LEU 96 - HB2 GLU 125 OK 18 100 - 18 - 2.1/4060=3, 4065/1.8=3, ~4064=3, ~3515=1...(6) ?HB3 LEU 73 - HB2 GLU 425 lone 2 77 - 3 - ?HB3 LEU 73 - HB2 GLU 125 lone 2 77 - 3 - Peak 4063 from c13no.peaks (2.06, 1.94, 29.90 ppm; 2.40 A): 2 out of 48 assignments used, quality = 1.00: HB2 GLU 125 + HB3 GLU 125 OK 99 99 - 100 - 1.8=100 HB2 GLN 101 + HB3 GLN 101 OK 68 68 - 100 - 1.8=100 HG3 GLN 101 - HB3 GLN 101 OK 45 64 - 70 - 2.9=58, 4089/3.0=5, ~437=5, ~656=3...(12) HG3 GLN 101 - HB3 GLN 401 OK 28 64 - 44 - 4089/3.0=5, 4087/3.0=4, ~437=3, 4099=3...(20) HB2 GLU 125 - HB3 GLU 425 OK 26 99 - 26 - 2.5/4067=3, 3.0/4066=3, 1457/3.0=3, 4070/2.5=3...(14) HB2 GLN 101 - HB3 GLN 401 OK 26 68 - 37 - 437/3.0=4, 435/3.0=4, 3.0/3508=3, ~3516=2...(20) QG PRO 126 - HB3 GLU 125 OK 22 100 - 22 - 6.0=7, ~4082=3, 2.2/4069=2, ~4083=2...(6) QG PRO 126 - HB3 GLU 425 OK 15 100 - 15 - 2.2/4069=2, 5.2/4066=1, 4068/2.5=1, ~4082=1 HB3 PRO 58 - HB3 GLU 425 lone 8 98 - 8 - HB3 PRO 58 - HB3 GLU 125 lone 8 98 - 8 - QB GLU 99 - HB3 GLN 401 poor 5 53 - 10 - 417/8.9=1 HB2 GLN 101 - HB3 GLU 425 lone 5 98 - 5 - HB2 GLN 101 - HB3 GLU 125 lone 5 98 - 5 - HG3 GLN 101 - HB3 GLU 425 lone 4 95 - 4 - QB GLU 99 - HB3 GLN 101 lone 4 53 - 7 - HG3 GLN 101 - HB3 GLU 125 lone 4 95 - 4 - HB2 GLU 125 - HB3 GLN 401 lone 4 70 - 5 - HB2 GLU 125 - HB3 GLN 101 lone 4 70 - 5 - HB3 PRO 58 - HB3 GLN 401 lone 2 68 - 3 - HB3 PRO 58 - HB3 GLN 101 lone 2 68 - 3 - HB2 GLU 41 - HB3 GLU 425 lone 2 93 - 2 - HB2 GLU 41 - HB3 GLU 125 lone 2 93 - 2 - QB GLN 105 - HB3 GLN 401 lone 1 36 - 4 - QB GLN 105 - HB3 GLN 101 lone 1 36 - 4 - QG PRO 126 - HB3 GLN 401 lone 1 72 - 1 - QG PRO 126 - HB3 GLN 101 lone 1 72 - 1 - HB2 GLU 41 - HB3 GLN 401 lone 1 63 - 1 - QB GLU 99 - HB3 GLU 425 lone 1 83 - 1 - HG LEU 68 - HB3 GLN 401 lone 1 42 - 2 - QB GLU 99 - HB3 GLU 125 lone 1 83 - 1 - HG LEU 68 - HB3 GLN 101 lone 1 42 - 2 - HB2 GLU 41 - HB3 GLN 101 lone 1 63 - 1 - QB PRO 75 - HB3 GLU 125 lone 1 76 - 1 - QB PRO 75 - HB3 GLU 425 lone 1 76 - 1 - QG PRO 38 - HB3 GLN 401 lone 0 53 - 1 - QG PRO 38 - HB3 GLN 101 lone 0 53 - 1 - HB3 PRO 38 - HB3 GLU 425 lone 0 93 - 0 - HB3 PRO 38 - HB3 GLU 125 lone 0 93 - 0 - HG LEU 68 - HB3 GLU 425 lone 0 68 - 0 - HG LEU 68 - HB3 GLU 125 lone 0 68 - 0 - QG PRO 38 - HB3 GLU 425 lone 0 83 - 0 - QG PRO 38 - HB3 GLU 125 lone 0 83 - 0 - HB3 PRO 38 - HB3 GLN 401 lone 0 63 - 0 - HB3 PRO 38 - HB3 GLN 101 lone 0 63 - 0 - QB GLN 105 - HB3 GLU 125 lone 0 60 - 0 - QB GLN 105 - HB3 GLU 425 lone 0 60 - 0 - QB PRO 75 - HB3 GLN 401 lone 0 48 - 0 - QB PRO 75 - HB3 GLN 101 lone 0 48 - 0 - Peak 4064 from c13no.peaks (-0.06, 1.94, 29.90 ppm; 5.44 A): 4 out of 4 assignments used, quality = 0.89: QD2 LEU 96 + HB3 GLN 401 OK 58 61 - 95 - 1752/3.0=18, ~3331=17, 3507/1.8=17, 2.1/4065=13...(35) QD2 LEU 96 + HB3 GLN 101 OK 58 61 - 95 - 1752/3.0=18, ~3331=17, 3507/1.8=17, 2.1/4065=13...(35) QD2 LEU 96 + HB3 GLU 425 OK 20 92 - 21 - 4060/1.8=5, 2.1/4065=4, ~4062=3, 1748/2.5=2 QD2 LEU 96 + HB3 GLU 125 OK 19 92 - 21 - 4060/1.8=5, 2.1/4065=4, ~4062=3, 1748/2.5=2 Peak 4065 from c13no.peaks (0.55, 1.94, 29.90 ppm; 4.73 A): 6 out of 8 assignments used, quality = 0.94: QD1 LEU 96 + HB3 GLN 401 OK 59 65 - 91 - 3331/3.0=20, 4092/3.0=12, 4062/1.8=12, 3503/3.0=11...(34) QD1 LEU 96 + HB3 GLN 101 OK 59 65 - 91 - 3331/3.0=20, 4092/2.9=12, 4062/1.8=12, 3503/2.9=11...(35) ?HB3 LEU 73 + HB3 GLN 401 OK 25 49 - 51 - 4092/3.0=7, 1212/4.3=7, 3506/1.8=7, 3500/3.0=6...(14) ?HB3 LEU 73 + HB3 GLN 101 OK 24 49 - 49 - 4092/2.9=7, 3500/3.0=6, 3506/1.8=6, 1212/4.6=6...(14) QD1 LEU 96 + HB3 GLU 425 OK 17 96 - 17 - 2.1/4064=4, 4062/1.8=3, ~4060=3, ~3507=2 QD1 LEU 96 + HB3 GLU 125 OK 17 96 - 17 - 2.1/4064=4, 4062/1.8=3, ~4060=3, ~3507=2 ?HB3 LEU 73 - HB3 GLU 425 lone 2 78 - 2 - ?HB3 LEU 73 - HB3 GLU 125 lone 2 78 - 2 - Peak 4066 from c13no.peaks (4.59, 1.94, 29.90 ppm; 3.89 A): 2 out of 8 assignments used, quality = 1.00: HA GLU 125 + HB3 GLU 125 OK 99 99 - 100 - 3.0=100 HA GLU 125 + HB3 GLU 425 OK 68 99 - 69 - 1452=11, 1457/1.8=11, 1462/2.5=9, 3.0/4071=9...(27) HA PRO 58 - HB3 GLU 425 OK 17 92 - 18 - 1457/1.8=3, 1462/2.5=2, 604/3.9=2, ~123=1...(8) HA PRO 58 - HB3 GLU 125 OK 17 92 - 18 - 1457/1.8=3, 1462/2.5=2, 604/3.8=2, ~123=1...(8) HA GLU 125 - HB3 GLN 401 poor 10 71 - 13 - 1452=2, 1457/1.8=2, 3.4/4067=1, 3.0/4071=1 HA GLU 125 - HB3 GLN 101 poor 10 71 - 13 - 1452=2, 1457/1.8=2, 3.4/4067=1, 3.0/4071=1 HA PRO 58 - HB3 GLN 401 lone 4 61 - 6 - HA PRO 58 - HB3 GLN 101 lone 4 61 - 6 - Peak 4067 from c13no.peaks (1.94, 2.30, 36.37 ppm; 2.91 A): 1 out of 52 assignments used, quality = 1.00: HB3 GLU 125 + QG GLU 125 OK 100 100 - 100 - 2.5=100 HB3 GLU 125 - QG GLU 425 OK 38 100 - 38 - 4069=7, 1.8/4070=5, 3.0/1462=5, 4066/3.3=4...(15) HB3 GLN 101 - QG GLU 425 lone 7 95 - 7 - 4069=1, 1.8/4068=1 HB3 GLN 101 - QG GLU 125 lone 7 95 - 7 - 4069=1 HG LEU 122 - QG GLU 125 lone 4 100 - 4 - HG LEU 122 - QG GLU 425 lone 3 100 - 3 - HB2 ARG 74 - QG GLU 425 lone 3 90 - 3 - HB2 ARG 74 - QG GLU 125 lone 3 90 - 3 - HG LEU 118 - QG GLU 125 lone 2 100 - 2 - HB2 ARG 74 - HG3 GLU 376 lone 2 69 - 4 - 8.5/2743=1 HG LEU 118 - QG GLU 425 lone 2 100 - 2 - HB2 ARG 74 - HG3 GLU 76 lone 2 69 - 3 - 8.5/2743=1 HB2 LEU 93 - HG3 GLU 376 lone 2 80 - 3 - HB2 LEU 93 - HG3 GLU 76 lone 2 80 - 2 - QB ARG 46 - QG GLU 425 lone 2 95 - 2 - QB ARG 46 - QG GLU 125 lone 2 95 - 2 - HB3 GLN 101 - HG3 GLU 376 lone 1 74 - 2 - HB3 GLN 101 - HG3 GLU 76 lone 1 74 - 2 - HG LEU 118 - HG3 GLU 376 lone 1 82 - 1 - HG LEU 118 - HG3 GLU 76 lone 1 82 - 1 - HB3 GLU 81 - QG GLU 425 lone 1 100 - 1 - HB3 GLU 81 - QG GLU 125 lone 1 100 - 1 - HB3 GLU 125 - HG3 GLU 376 lone 1 83 - 1 - HB3 GLU 125 - HG3 GLU 76 lone 1 83 - 1 - HG LEU 122 - HG3 GLU 376 lone 1 82 - 1 - HG LEU 122 - HG3 GLU 76 lone 1 82 - 1 - HB3 ARG 103 - QG GLU 425 lone 1 81 - 1 - HB3 ARG 103 - QG GLU 125 lone 1 81 - 1 - HB3 ARG 103 - HG3 GLU 376 lone 1 60 - 1 - HB3 ARG 103 - HG3 GLU 76 lone 1 60 - 1 - HB2 LEU 93 - QG GLU 425 lone 1 99 - 1 - HB2 LEU 93 - QG GLU 125 lone 1 99 - 1 - HB3 PRO 112 - QG GLU 425 lone 1 60 - 1 - HB3 PRO 112 - QG GLU 125 lone 1 60 - 1 - HB2 LEU 65 - QG GLU 425 lone 0 98 - 0 - HB2 LEU 65 - QG GLU 125 lone 0 98 - 0 - HB VAL 104 - HG3 GLU 376 lone 1 45 - 1 - HB VAL 104 - HG3 GLU 76 lone 0 45 - 1 - HB VAL 104 - QG GLU 425 lone 0 63 - 1 - HB3 GLU 113 - QG GLU 425 lone 0 85 - 0 - HB VAL 104 - QG GLU 125 lone 0 63 - 1 - HB3 GLU 113 - QG GLU 125 lone 0 85 - 0 - HB3 GLU 81 - HG3 GLU 376 lone 0 83 - 0 - HB3 GLU 81 - HG3 GLU 76 lone 0 83 - 0 - HB2 LEU 65 - HG3 GLU 76 lone 0 78 - 0 - HB2 LEU 65 - HG3 GLU 376 lone 0 78 - 0 - QB ARG 46 - HG3 GLU 376 lone 0 74 - 0 - QB ARG 46 - HG3 GLU 76 lone 0 74 - 0 - HB3 GLU 113 - HG3 GLU 376 lone 0 64 - 0 - HB3 GLU 113 - HG3 GLU 76 lone 0 64 - 0 - HB3 PRO 112 - HG3 GLU 76 lone 0 43 - 0 - HB3 PRO 112 - HG3 GLU 376 lone 0 43 - 0 - Peak 4068 from c13no.peaks (2.06, 2.30, 36.37 ppm; 2.57 A): 1 out of 48 assignments used, quality = 0.99: HB2 GLU 125 + QG GLU 125 OK 99 99 - 100 - 2.5=100 HB2 GLU 125 - QG GLU 425 OK 30 99 - 31 - 4070=7, 1.8/4067=5, 3.0/1462=3, 1457/3.3=3...(12) QG PRO 126 - QG GLU 125 OK 24 100 - 24 - 5.5=10, ~4082=3, ~4083=2, 2.2/1061=1...(8) QG PRO 126 - QG GLU 425 OK 16 100 - 16 - 5.2/1462=2, 2.2/1061=2, 1066/4.4=1, ~4082=1 HB3 PRO 58 - QG GLU 425 lone 8 98 - 8 - HB3 PRO 58 - QG GLU 125 lone 8 98 - 8 - HB2 GLN 101 - QG GLU 425 lone 6 98 - 6 - 4070=1 HB2 GLN 101 - QG GLU 125 lone 6 98 - 6 - 4070=1 QB PRO 75 - HG3 GLU 376 poor 6 56 - 11 - 3.6/1011=3, 5.1/2743=2, 5.1/2745=2, 249/2.5=1 QB PRO 75 - HG3 GLU 76 lone 5 56 - 8 - 3.6/1011=3, 5.1/2743=2, 249/2.5=2 HG3 GLN 101 - QG GLU 425 lone 4 95 - 4 - HG3 GLN 101 - QG GLU 125 lone 4 95 - 4 - HB2 GLU 41 - QG GLU 425 lone 3 93 - 3 - HB2 GLU 41 - QG GLU 125 lone 3 93 - 3 - QB GLU 99 - QG GLU 425 lone 1 83 - 2 - QB GLU 99 - QG GLU 125 lone 1 83 - 1 - HB3 PRO 58 - HG3 GLU 376 lone 1 78 - 2 - HB3 PRO 58 - HG3 GLU 76 lone 1 78 - 1 - HB2 GLN 101 - HG3 GLU 76 lone 1 78 - 1 - HG3 GLN 101 - HG3 GLU 76 lone 1 74 - 2 - HG3 GLN 101 - HG3 GLU 376 lone 1 74 - 1 - HB2 GLN 101 - HG3 GLU 376 lone 1 78 - 1 - QB PRO 75 - QG GLU 425 lone 1 76 - 1 - HB2 GLU 125 - HG3 GLU 376 lone 1 80 - 1 - QB PRO 75 - QG GLU 125 lone 1 76 - 1 - HB2 GLU 125 - HG3 GLU 76 lone 1 80 - 1 - QG PRO 38 - QG GLU 125 lone 0 83 - 1 - QG PRO 38 - QG GLU 425 lone 0 83 - 1 - QG PRO 126 - HG3 GLU 376 lone 0 83 - 0 - QG PRO 126 - HG3 GLU 76 lone 0 83 - 0 - QB GLN 105 - HG3 GLU 376 lone 0 43 - 1 - HB3 PRO 38 - QG GLU 425 lone 0 93 - 0 - HB3 PRO 38 - QG GLU 125 lone 0 93 - 0 - QB GLN 105 - HG3 GLU 76 lone 0 43 - 1 - HB3 PRO 38 - HG3 GLU 376 lone 0 72 - 0 - HB3 PRO 38 - HG3 GLU 76 lone 0 72 - 0 - QB GLU 99 - HG3 GLU 376 lone 0 62 - 0 - HG LEU 68 - QG GLU 425 lone 0 68 - 0 - QB GLU 99 - HG3 GLU 76 lone 0 62 - 0 - HG LEU 68 - QG GLU 125 lone 0 68 - 0 - QG PRO 38 - HG3 GLU 376 lone 0 62 - 0 - QG PRO 38 - HG3 GLU 76 lone 0 62 - 0 - QB GLN 105 - QG GLU 125 lone 0 60 - 0 - QB GLN 105 - QG GLU 425 lone 0 60 - 0 - HB2 GLU 41 - HG3 GLU 376 lone 0 72 - 0 - HB2 GLU 41 - HG3 GLU 76 lone 0 72 - 0 - HG LEU 68 - HG3 GLU 376 lone 0 50 - 0 - HG LEU 68 - HG3 GLU 76 lone 0 50 - 0 - Peak 4069 from c13no.peaks (2.31, 1.94, 29.90 ppm; 2.63 A): 1 out of 36 assignments used, quality = 1.00: QG GLU 125 + HB3 GLU 125 OK 100 100 - 100 - 2.5=100 QG GLU 125 - HB3 GLU 425 OK 31 100 - 32 - 4067=7, 4070/1.8=4, 1462/3.0=4, 3.4/4066=3...(12) HB2 PRO 126 - HB3 GLU 125 OK 22 99 - 22 - 6.9=6, 4070/1.8=3, ~4082=3, 1451/3.0=2...(9) HB2 PRO 126 - HB3 GLU 425 OK 18 99 - 18 - 4070/1.8=3, 1451/3.0=1, 1332/3.9=1, 6.0/4066=1...(7) QG GLU 125 - HB3 GLN 401 lone 5 72 - 6 - 4067=1 QG GLU 125 - HB3 GLN 101 lone 4 72 - 6 - 4067=1 HB VAL 88 - HB3 GLU 425 lone 2 89 - 2 - HB VAL 88 - HB3 GLU 125 lone 2 89 - 2 - HG2 PRO 97 - HB3 GLU 425 lone 2 78 - 2 - HG2 PRO 97 - HB3 GLU 125 lone 2 78 - 2 - HG2 GLU 41 - HB3 GLU 425 lone 1 97 - 1 - HG2 GLU 41 - HB3 GLU 125 lone 1 97 - 1 - HB VAL 88 - HB3 GLN 401 lone 1 58 - 2 - HB VAL 88 - HB3 GLN 101 lone 1 58 - 2 - HB2 PRO 126 - HB3 GLN 401 lone 1 71 - 2 - HB2 PRO 126 - HB3 GLN 101 lone 1 71 - 2 - HG2 PRO 97 - HB3 GLN 101 lone 1 50 - 2 - HG2 PRO 97 - HB3 GLN 401 lone 1 50 - 2 - QB GLN 107 - HB3 GLU 425 lone 1 99 - 1 - QB GLN 107 - HB3 GLU 125 lone 1 99 - 1 - QB GLN 107 - HB3 GLN 101 lone 1 70 - 1 - QB GLN 107 - HB3 GLN 401 lone 1 70 - 1 - HG3 GLU 76 - HB3 GLU 425 lone 1 78 - 1 - HG3 GLU 76 - HB3 GLU 125 lone 1 78 - 1 - HG3 GLU 76 - HB3 GLN 401 lone 1 50 - 1 - HG3 GLU 76 - HB3 GLN 101 lone 1 50 - 1 - HG2 GLU 41 - HB3 GLN 401 lone 0 67 - 1 - HB2 LEU 87 - HB3 GLU 425 lone 0 81 - 1 - HB2 LEU 87 - HB3 GLU 125 lone 0 81 - 1 - HG2 GLU 41 - HB3 GLN 101 lone 0 67 - 1 - HB2 LEU 87 - HB3 GLN 401 lone 0 51 - 1 - HB2 LEU 87 - HB3 GLN 101 lone 0 51 - 0 - HB2 GLN 64 - HB3 GLU 425 lone 0 76 - 0 - HB2 GLN 64 - HB3 GLN 101 lone 0 48 - 0 - HB2 GLN 64 - HB3 GLU 125 lone 0 76 - 0 - HB2 GLN 64 - HB3 GLN 401 lone 0 48 - 0 - Peak 4070 from c13no.peaks (2.31, 2.06, 29.90 ppm; 2.54 A): 1 out of 36 assignments used, quality = 1.00: QG GLU 125 + HB2 GLU 125 OK 100 100 - 100 - 2.5=100 QG GLU 125 - HB2 GLU 425 OK 30 100 - 30 - 4068=6, 4067/1.8=5, 1462/3.0=3, 3.4/1457=3...(12) HB2 PRO 126 - HB2 GLU 125 OK 20 99 - 21 - 6.9=5, 4069/1.8=3, ~4082=2, 1451/3.0=2...(8) HB2 PRO 126 - HB2 GLU 425 OK 18 99 - 19 - 585=3, 4069/1.8=2, 2.3/1059=1, 1451/3.0=1...(6) QG GLU 125 - HB2 GLN 401 lone 5 84 - 6 - 4068=1 QG GLU 125 - HB2 GLN 101 lone 5 84 - 6 - 4068=1 HG2 PRO 97 - HB2 GLN 401 lone 3 59 - 5 - HG2 PRO 97 - HB2 GLN 101 lone 3 59 - 5 - HB VAL 88 - HB2 GLU 425 lone 2 89 - 3 - HB VAL 88 - HB2 GLU 125 lone 2 89 - 3 - HB VAL 88 - HB2 GLN 401 lone 2 69 - 3 - HG2 PRO 97 - HB2 GLU 425 lone 2 78 - 3 - HB VAL 88 - HB2 GLN 101 lone 2 69 - 3 - HG2 PRO 97 - HB2 GLU 125 lone 2 78 - 3 - HB2 PRO 126 - HB2 GLN 401 lone 2 83 - 2 - HB2 PRO 126 - HB2 GLN 101 lone 2 83 - 2 - HG2 GLU 41 - HB2 GLU 425 lone 2 97 - 2 - HG2 GLU 41 - HB2 GLU 125 lone 2 97 - 2 - HG2 GLU 41 - HB2 GLN 401 lone 1 79 - 1 - HG2 GLU 41 - HB2 GLN 101 lone 1 79 - 1 - HG3 GLU 76 - HB2 GLN 101 lone 1 59 - 1 - HG3 GLU 76 - HB2 GLN 401 lone 1 59 - 1 - QB GLN 107 - HB2 GLN 401 lone 1 82 - 1 - QB GLN 107 - HB2 GLN 101 lone 1 82 - 1 - QB GLN 107 - HB2 GLU 425 lone 1 99 - 1 - QB GLN 107 - HB2 GLU 125 lone 1 99 - 1 - HG3 GLU 76 - HB2 GLU 425 lone 1 78 - 1 - HG3 GLU 76 - HB2 GLU 125 lone 1 78 - 1 - HB2 LEU 87 - HB2 GLU 425 lone 0 81 - 1 - HB2 LEU 87 - HB2 GLU 125 lone 0 81 - 1 - HB2 LEU 87 - HB2 GLN 401 lone 0 62 - 1 - HB2 LEU 87 - HB2 GLN 101 lone 0 62 - 1 - HB2 GLN 64 - HB2 GLN 101 lone 0 57 - 0 - HB2 GLN 64 - HB2 GLN 401 lone 0 57 - 0 - HB2 GLN 64 - HB2 GLU 425 lone 0 76 - 0 - HB2 GLN 64 - HB2 GLU 125 lone 0 76 - 0 - Peak 4071 from c13no.peaks (8.25, 1.94, 29.90 ppm; 4.39 A): 2 out of 8 assignments used, quality = 1.00: H GLU 125 + HB3 GLU 125 OK 100 100 - 100 - 3.8=100 H GLU 125 + HB3 GLU 425 OK 67 100 - 67 - 4072/1.8=13, 1334=12, 3.0/4066=11, 604/3.0=10...(19) H GLU 125 - HB3 GLN 401 poor 8 72 - 11 - 4072/1.8=2, 3.0/1452=2, 1334=1, 4.4/4067=1 H GLU 125 - HB3 GLN 101 poor 8 72 - 11 - 4072/1.8=2, 3.0/1452=2, 1334=1, 4.4/4067=1 H MET 83 - HB3 GLU 425 lone 2 97 - 2 - H MET 83 - HB3 GLU 125 lone 2 97 - 2 - H MET 83 - HB3 GLN 401 lone 1 66 - 1 - H MET 83 - HB3 GLN 101 lone 1 66 - 1 - Peak 4072 from c13no.peaks (8.26, 2.06, 29.90 ppm; 4.50 A): 2 out of 8 assignments used, quality = 0.98: H GLU 125 + HB2 GLU 125 OK 96 96 - 100 - 3.8=100 H GLU 125 + HB2 GLU 425 OK 64 96 - 67 - 4071/1.8=14, 3.0/1457=11, 604/3.0=10, ~4066=7...(20) H GLU 125 - HB2 GLN 401 poor 9 77 - 11 - 3.0/1457=2, 4071/1.8=2, ~1452=1, 1333=1 H GLU 125 - HB2 GLN 101 poor 9 77 - 11 - 3.0/1457=2, 4071/1.8=2, ~1452=1, ~4066=1 H MET 83 - HB2 GLU 425 lone 1 83 - 2 - H MET 83 - HB2 GLU 125 lone 1 83 - 1 - H MET 83 - HB2 GLN 401 lone 1 64 - 1 - H MET 83 - HB2 GLN 101 lone 1 64 - 1 - Peak 4073 from c13no.peaks (8.47, 1.94, 29.90 ppm; 3.90 A): 4 out of 16 assignments used, quality = 0.73: H GLN 101 + HB3 GLN 101 OK 43 46 - 94 - 4.1=89, 4074/1.8=12, ~4089=7, ~656=6...(17) H GLN 101 + HB3 GLN 401 OK 30 46 - 65 - 4074/1.8=9, 471/3.0=9, 2.9/3508=8, ~435=8...(25) H GLY 127 + HB3 GLU 125 OK 22 89 - 25 - 7.4=15, 4074/1.8=5, 3.9/4069=3, 7.3/1334=3 H GLY 127 + HB3 GLU 425 OK 13 89 - 15 - 4074/1.8=3, 6.7/4066=3, 7.3/4071=3, 3.9/4069=3...(6) H GLN 59 - HB3 GLU 425 lone 7 89 - 8 - 3.6/4066=2, 4074/1.8=2, 169/3.0=2 H GLN 59 - HB3 GLU 125 lone 7 89 - 8 - 3.6/4066=2, 4074/1.8=2, 169/3.0=1 H GLN 101 - HB3 GLU 425 lone 6 73 - 8 - 4074/1.8=2, ~435=1, 2.9/3508=1 H GLN 101 - HB3 GLU 125 lone 5 73 - 7 - 4074/1.8=2, ~435=1, 2.9/3508=1 H GLN 59 - HB3 GLN 401 lone 4 58 - 7 - 4074/1.8=1, 163/4.6=1 H GLN 59 - HB3 GLN 101 lone 4 58 - 7 - 4074/1.8=1, 163/4.6=1 H GLY 127 - HB3 GLN 401 lone 3 58 - 4 - H GLY 127 - HB3 GLN 101 lone 3 58 - 4 - H GLU 53 - HB3 GLU 425 lone 0 71 - 1 - H GLU 53 - HB3 GLU 125 lone 0 71 - 1 - H GLU 53 - HB3 GLN 401 lone 0 44 - 1 - H GLU 53 - HB3 GLN 101 lone 0 44 - 1 - Peak 4074 from c13no.peaks (8.47, 2.06, 29.90 ppm; 3.60 A): 4 out of 16 assignments used, quality = 0.75: H GLN 101 + HB2 GLN 101 OK 46 55 - 84 - 4.1=70, 4073/1.8=9, ~4089=6, 4.9/437=5...(19) H GLN 101 + HB2 GLN 401 OK 34 55 - 62 - 471/3.0=7, 2.9/435=7, ~3516=7, 4073/1.8=6...(28) H GLY 127 + HB2 GLU 125 OK 19 89 - 21 - 7.4=11, 4073/1.8=5, 3.6/1059=3, 3.9/4070=3 H GLY 127 + HB2 GLU 425 OK 12 89 - 14 - 4073/1.8=3, 3.6/1059=2, 3.9/4070=2, 6.7/1457=2...(6) H GLN 59 - HB2 GLU 425 lone 6 89 - 7 - 4073/1.8=2, 3.6/1457=2, 169/3.0=1 H GLN 59 - HB2 GLU 125 lone 6 89 - 7 - 4073/1.8=2, 3.6/1457=1, 169/3.0=1 H GLN 101 - HB2 GLU 425 lone 6 73 - 8 - 4073/1.8=1, 2.9/435=1 H GLN 101 - HB2 GLU 125 lone 6 73 - 8 - 4073/1.8=1, 2.9/435=1 H GLN 59 - HB2 GLN 401 lone 4 69 - 6 - H GLN 59 - HB2 GLN 101 lone 4 69 - 6 - H GLY 127 - HB2 GLN 401 lone 3 69 - 4 - H GLY 127 - HB2 GLN 101 lone 3 69 - 4 - H GLU 53 - HB2 GLN 401 lone 0 53 - 1 - H GLU 53 - HB2 GLN 101 lone 0 53 - 1 - H GLU 53 - HB2 GLU 425 lone 0 71 - 1 - H GLU 53 - HB2 GLU 125 lone 0 71 - 1 - Peak 4075 from c13no.peaks (4.45, 1.98, 32.16 ppm; 3.61 A): 4 out of 32 assignments used, quality = 1.00: HA PRO 126 + HB3 PRO 126 OK 99 99 - 100 - 2.3=100 HA PRO 109 + HB2 PRO 109 OK 84 84 - 100 - 2.3=100 HA PRO 126 + HB3 PRO 426 OK 57 99 - 59 - 1058=13, 580/1.8=8, 2.3/1061=6, 4081/2.2=6...(21) HA PRO 109 + HB2 PRO 409 OK 47 84 - 56 - 1018/1.8=8, 472=8, 3.6/478=7, 474/3.0=6...(18) HA GLU 41 - HB2 PRO 409 OK 12 76 - 16 - 3687/1.8=2, 3.0/3704=2, 3.0/3690=1, 3666/3.0=1...(6) HA GLU 41 - HB2 PRO 109 OK 12 76 - 15 - 3687/1.8=2, 3.0/3704=1, 3.0/3690=1, 3666/3.0=1...(6) HA GLU 41 - HB3 PRO 426 OK 11 81 - 14 - 3.0/3690=2, 22/1.8=2, 4081/2.2=1, ~3152=1 HA GLU 41 - HB3 PRO 126 OK 11 81 - 14 - 3.0/3690=2, 22/1.8=2, 4081/2.2=1, ~3152=1 HA VAL 77 - HB2 PRO 409 poor 10 78 - 13 - 3.2/1731=2, 3.2/3689=2, ~3685=1, 5.3/3692=1 HA VAL 77 - HB2 PRO 109 poor 10 78 - 13 - 3.2/1731=2, 3.2/3689=2, ~3685=1, 5.3/3692=1 HA SER 79 - HB2 PRO 409 lone 8 98 - 8 - 2.9/4085=1 HA SER 79 - HB2 PRO 109 lone 8 98 - 8 - 2.9/4085=1 HB2 SER 79 - HB2 PRO 409 lone 7 98 - 7 - 4.0/4085=1 HB2 SER 79 - HB2 PRO 109 lone 7 98 - 7 - 4.0/4085=1 HA2 GLY 57 - HB3 PRO 426 lone 6 78 - 8 - HA SER 79 - HB3 PRO 426 lone 6 100 - 6 - HA2 GLY 57 - HB3 PRO 126 lone 6 78 - 7 - HA SER 79 - HB3 PRO 126 lone 6 100 - 6 - HB2 SER 79 - HB3 PRO 426 lone 5 100 - 5 - HB2 SER 79 - HB3 PRO 126 lone 4 100 - 4 - HA VAL 77 - HB3 PRO 426 lone 4 83 - 5 - HA PRO 109 - HB3 PRO 426 lone 4 89 - 5 - HA PRO 109 - HB3 PRO 126 lone 4 89 - 5 - HA VAL 77 - HB3 PRO 126 lone 4 83 - 5 - HA PRO 126 - HB2 PRO 109 lone 4 95 - 4 - HA PRO 126 - HB2 PRO 409 lone 4 95 - 4 - 1058=1 HA PHE 47 - HB3 PRO 426 lone 2 90 - 2 - HA PHE 47 - HB3 PRO 126 lone 2 90 - 2 - HA2 GLY 57 - HB2 PRO 409 lone 1 74 - 1 - HA2 GLY 57 - HB2 PRO 109 lone 1 74 - 1 - HA PHE 47 - HB2 PRO 409 lone 1 86 - 1 - HA PHE 47 - HB2 PRO 109 lone 1 86 - 1 - Peak 4077 from c13no.peaks (3.81, 1.98, 32.16 ppm; 3.52 A): 3 out of 60 assignments used, quality = 1.00: HD2 PRO 126 + HB3 PRO 126 OK 99 99 - 100 - 3.0=100 HD2 PRO 126 + HB3 PRO 426 OK 52 99 - 54 - 1.8/4078=7, 3.6/1058=6, 1066/2.2=6, 3.0/1061=5...(23) HA3 GLY 110 + HB2 PRO 109 OK 51 97 - 52 - 5.1=32, 3711/2.3=10, ~560=7, ~3693=6...(8) HA3 GLY 110 - HB2 PRO 409 OK 38 97 - 39 - 3711/2.3=8, 3718/4.3=4, ~560=4, ~3693=4...(17) HD3 PRO 112 - HB2 PRO 409 OK 24 95 - 25 - 562/4.3=2, 4.8/3702=2, ~3679=2, ~3673=2...(12) HD3 PRO 112 - HB2 PRO 109 OK 21 95 - 22 - 4.8/3702=3, 562/3.9=3, ~3679=2, ~3673=2...(10) HA VAL 104 - HB2 PRO 409 OK 17 84 - 20 - 3.6/4085=4, ~3597=2, 3.0/3704=2, 451=1...(9) HA VAL 104 - HB2 PRO 109 OK 16 84 - 19 - 3.6/4085=4, ~3597=2, 3.0/3704=2, 451=1...(8) QA GLY 128 - HB3 PRO 126 OK 15 73 - 21 - 7.1=12, ~3152=3, 1066/2.2=2, 2.5/3704=2...(6) HD3 PRO 58 - HB3 PRO 426 OK 14 100 - 14 - 2151/2.3=2, 1066/2.2=2, ~2148=1 HD3 PRO 58 - HB3 PRO 126 OK 14 100 - 14 - 2151/2.3=2, 1066/2.2=2, ~2148=1 HA GLU 113 - HB2 PRO 409 OK 13 86 - 15 - ~3694=2, 2.9/3695=2, 3821/4.3=2, ~3693=2...(6) HA GLU 113 - HB2 PRO 109 OK 12 86 - 14 - ~3694=2, 2.9/3695=2, 3821/3.9=2, ~3693=2...(6) HA VAL 104 - HB3 PRO 426 lone 7 89 - 8 - 3587/1.8=1 HA VAL 104 - HB3 PRO 126 lone 7 89 - 8 - 3587/1.8=1 HD2 PRO 97 - HB3 PRO 426 lone 6 100 - 6 - HD2 PRO 97 - HB3 PRO 126 lone 6 100 - 5 - QA GLY 128 - HB3 PRO 426 lone 5 73 - 6 - 7.5/1058=1 HD3 PRO 98 - HB2 PRO 409 lone 5 76 - 6 - 3.6/3692=2 HD3 PRO 98 - HB2 PRO 109 lone 4 76 - 6 - 3.6/3692=2 HD3 PRO 112 - HB3 PRO 426 lone 4 99 - 4 - HD3 PRO 112 - HB3 PRO 126 lone 4 99 - 4 - HD2 PRO 97 - HB2 PRO 409 lone 4 97 - 4 - HA LYS 80 - HB2 PRO 409 lone 4 69 - 6 - HD2 PRO 97 - HB2 PRO 109 lone 4 97 - 4 - HA LYS 80 - HB2 PRO 109 lone 4 69 - 6 - HD3 PRO 98 - HB3 PRO 426 lone 4 81 - 5 - HD2 PRO 126 - HB2 PRO 109 lone 4 95 - 4 - HD2 PRO 126 - HB2 PRO 409 lone 4 95 - 4 - HD3 PRO 98 - HB3 PRO 126 lone 4 81 - 4 - HA GLU 81 - HB2 PRO 409 lone 3 80 - 4 - 3.6/1062=1 HA GLU 81 - HB2 PRO 109 lone 3 80 - 4 - 3.6/1062=1 HA GLU 81 - HB3 PRO 426 lone 3 85 - 4 - HA GLU 81 - HB3 PRO 126 lone 3 85 - 3 - HA GLU 113 - HB3 PRO 126 lone 3 90 - 3 - HA3 GLY 110 - HB3 PRO 126 lone 3 100 - 3 - HA3 GLY 110 - HB3 PRO 426 lone 3 100 - 3 - HA GLU 113 - HB3 PRO 426 lone 2 90 - 3 - HD3 PRO 58 - HB2 PRO 409 lone 2 98 - 2 - HD3 PRO 58 - HB2 PRO 109 lone 2 98 - 2 - HA GLU 54 - HB2 PRO 409 lone 2 84 - 2 - HA GLU 54 - HB2 PRO 109 lone 2 84 - 2 - QA GLY 128 - HB2 PRO 409 lone 2 69 - 3 - 3499/4.3=1 QA GLY 128 - HB2 PRO 109 lone 2 69 - 3 - 3499/3.9=1 HA ARG 48 - HB3 PRO 426 lone 2 83 - 2 - HA ARG 48 - HB3 PRO 126 lone 2 83 - 2 - HA2 GLY 94 - HB2 PRO 409 lone 1 64 - 2 - HA LYS 80 - HB3 PRO 426 lone 1 73 - 2 - HA2 GLY 94 - HB2 PRO 109 lone 1 64 - 2 - HA GLU 54 - HB3 PRO 426 lone 1 89 - 2 - HA GLU 54 - HB3 PRO 126 lone 1 89 - 2 - HA ARG 48 - HB2 PRO 409 lone 1 78 - 2 - HA ARG 48 - HB2 PRO 109 lone 1 78 - 2 - HA LYS 80 - HB3 PRO 126 lone 1 73 - 2 - HA ARG 66 - HB2 PRO 409 lone 1 89 - 1 - HA ARG 66 - HB2 PRO 109 lone 1 89 - 1 - HA ARG 66 - HB3 PRO 426 lone 1 93 - 1 - HA ARG 66 - HB3 PRO 126 lone 1 93 - 1 - HA2 GLY 94 - HB3 PRO 426 lone 1 68 - 1 - HA2 GLY 94 - HB3 PRO 126 lone 1 68 - 1 - Peak 4078 from c13no.peaks (3.73, 1.98, 32.16 ppm; 3.91 A): 2 out of 16 assignments used, quality = 1.00: HD3 PRO 126 + HB3 PRO 126 OK 100 100 - 100 - 3.0=100 HD3 PRO 126 + HB3 PRO 426 OK 55 100 - 56 - 3.6/1058=7, 4079/2.3=7, 3.0/1061=5, ~1058=4...(22) HA VAL 88 - HB3 PRO 426 OK 17 95 - 18 - 1057/2.3=2, 356/1.8=2, 3.2/3689=1, 3.0/1061=1...(6) HA VAL 88 - HB3 PRO 126 OK 17 95 - 18 - 1057/2.3=2, 356/1.8=2, 3.2/3689=1, 3.0/1061=1...(6) HA VAL 88 - HB2 PRO 409 lone 7 90 - 8 - HA VAL 88 - HB2 PRO 109 lone 7 90 - 8 - HD3 PRO 126 - HB2 PRO 109 lone 4 98 - 4 - HD3 PRO 126 - HB2 PRO 409 lone 4 98 - 4 - HA LEU 93 - HB2 PRO 409 lone 4 71 - 5 - HA LEU 93 - HB2 PRO 109 lone 4 71 - 5 - HA3 GLY 94 - HB2 PRO 409 lone 2 59 - 3 - HA3 GLY 94 - HB2 PRO 109 lone 2 59 - 3 - HA LEU 93 - HB3 PRO 426 lone 1 76 - 2 - HA LEU 93 - HB3 PRO 126 lone 1 76 - 2 - HA3 GLY 94 - HB3 PRO 426 lone 1 63 - 1 - HA3 GLY 94 - HB3 PRO 126 lone 1 63 - 1 - Peak 4079 from c13no.peaks (4.44, 3.73, 50.93 ppm; 4.52 A): 2 out of 16 assignments used, quality = 1.00: HA PRO 126 + HD3 PRO 126 OK 100 100 - 100 - 3.6=100 HA PRO 126 + HD3 PRO 426 OK 62 100 - 62 - 1058/3.0=11, 2.3/4078=10, 1057=9, 4081/2.2=9...(16) HA GLU 41 - HD3 PRO 426 poor 9 60 - 15 - 4081/2.2=2, 22/3.0=1, ~3152=1, ~3690=1...(6) HA2 GLY 57 - HD3 PRO 426 lone 9 93 - 10 - 4.8/4082=2, 4080/1.8=1, 4081/2.2=1 HA GLU 41 - HD3 PRO 126 poor 9 60 - 15 - 4081/2.2=2, 22/3.0=1, ~3152=1, ~3690=1...(6) HA2 GLY 57 - HD3 PRO 126 lone 9 93 - 9 - 4.8/4082=2, 4080/1.8=1, 4081/2.2=1 HA SER 79 - HD3 PRO 426 lone 7 99 - 7 - 4081/2.2=1 HA SER 79 - HD3 PRO 126 lone 6 99 - 6 - HB2 SER 79 - HD3 PRO 426 lone 5 99 - 5 - HB2 SER 79 - HD3 PRO 126 lone 5 99 - 5 - HA VAL 77 - HD3 PRO 426 lone 5 96 - 5 - HA VAL 77 - HD3 PRO 126 lone 5 96 - 5 - HA PRO 109 - HD3 PRO 126 lone 3 71 - 4 - HA PRO 109 - HD3 PRO 426 lone 3 71 - 4 - HA PHE 47 - HD3 PRO 426 lone 3 99 - 3 - HA PHE 47 - HD3 PRO 126 lone 3 99 - 3 - Peak 4080 from c13no.peaks (4.44, 3.82, 50.93 ppm; 4.20 A): 2 out of 48 assignments used, quality = 1.00: HA PRO 126 + HD2 PRO 126 OK 100 100 - 100 - 3.6=100 HA PRO 126 + HD2 PRO 426 OK 59 100 - 60 - 1058/3.0=10, 582=9, 4079/1.8=9, 4081/2.2=8...(17) HA GLU 41 - HD2 PRO 340 OK 14 38 - 37 - ~1558=5, 5.3/12=4, 4.8/17=4, ~1568=4...(14) HA GLU 41 - HD2 PRO 40 OK 14 38 - 35 - 7.2=20, ~1558=6, ~1562=5, ~1566=4...(6) HA2 GLY 57 - HD2 PRO 426 OK 12 93 - 12 - 4.8/4083=2, 4079/1.8=1, 4081/2.2=1, 3.7/2146=1 HA2 GLY 57 - HD2 PRO 126 OK 11 93 - 12 - 4.8/4083=2, 4079/1.8=1, 4081/2.2=1 HA2 GLY 57 - HD3 PRO 398 poor 8 85 - 10 - 4.8/4083=1, 2.9/821=1, 3.7/2146=1 HA2 GLY 57 - HD3 PRO 98 lone 8 85 - 10 - 4.8/4083=1, 2.9/821=1, 3.7/2146=1 HA GLU 41 - HD2 PRO 426 poor 8 60 - 14 - 4081/2.2=2, 4079/1.8=1, 22/3.0=1, ~3152=1 HA GLU 41 - HD2 PRO 126 poor 8 60 - 13 - 4081/2.2=2, 4079/1.8=1, 22/3.0=1, ~3152=1 HA SER 79 - HD2 PRO 426 lone 6 99 - 6 - HA SER 79 - HD2 PRO 126 lone 6 99 - 6 - HA PRO 126 - HD3 PRO 398 lone 5 95 - 5 - HB2 SER 79 - HD2 PRO 426 lone 5 99 - 5 - HA PRO 126 - HD3 PRO 98 lone 5 95 - 5 - HB2 SER 79 - HD2 PRO 126 lone 5 99 - 5 - HA VAL 77 - HD2 PRO 426 lone 4 96 - 4 - HA VAL 77 - HD2 PRO 126 lone 4 96 - 4 - HA GLU 41 - HD3 PRO 398 lone 4 52 - 8 - 4.8/17=1 HA GLU 41 - HD3 PRO 98 lone 4 52 - 8 - 4.8/17=1 HA2 GLY 57 - HD2 PRO 340 lone 4 66 - 6 - HA2 GLY 57 - HD2 PRO 40 lone 4 66 - 6 - HA PRO 109 - HD2 PRO 126 lone 3 71 - 4 - HA PRO 109 - HD2 PRO 426 lone 3 71 - 4 - HA VAL 77 - HD3 PRO 398 lone 3 87 - 3 - HA PHE 47 - HD2 PRO 426 lone 3 99 - 3 - HA PHE 47 - HD2 PRO 126 lone 3 99 - 3 - HA VAL 77 - HD3 PRO 98 lone 3 87 - 3 - HA PRO 109 - HD3 PRO 398 lone 2 62 - 3 - HA PRO 109 - HD3 PRO 98 lone 2 62 - 3 - HA PRO 126 - HD2 PRO 340 lone 2 76 - 2 - HA PRO 126 - HD2 PRO 40 lone 2 76 - 2 - HA PHE 47 - HD3 PRO 398 lone 1 91 - 2 - HA PHE 47 - HD3 PRO 98 lone 1 91 - 2 - HA PHE 47 - HD2 PRO 340 lone 1 72 - 1 - HA PHE 47 - HD2 PRO 40 lone 1 72 - 1 - HA SER 79 - HD3 PRO 398 lone 1 91 - 1 - HA SER 79 - HD3 PRO 98 lone 1 91 - 1 - HA SER 79 - HD2 PRO 340 lone 1 72 - 1 - HA SER 79 - HD2 PRO 40 lone 1 72 - 1 - HA PRO 109 - HD2 PRO 340 lone 1 46 - 2 - HB2 SER 79 - HD3 PRO 398 lone 1 91 - 1 - HB2 SER 79 - HD3 PRO 98 lone 1 91 - 1 - HA PRO 109 - HD2 PRO 40 lone 1 46 - 2 - HA VAL 77 - HD2 PRO 340 lone 1 68 - 1 - HA VAL 77 - HD2 PRO 40 lone 1 68 - 1 - HB2 SER 79 - HD2 PRO 340 lone 1 72 - 1 - HB2 SER 79 - HD2 PRO 40 lone 1 72 - 1 - Peak 4081 from c13no.peaks (4.45, 2.07, 27.63 ppm; 4.59 A): 2 out of 16 assignments used, quality = 1.00: HA PRO 126 + QG PRO 126 OK 99 99 - 100 - 3.5=100 HA PRO 126 + QG PRO 426 OK 70 99 - 72 - 1058/2.2=12, 580/2.2=9, 4079/2.2=9, 1059=9...(26) HA GLU 41 - QG PRO 426 OK 17 81 - 21 - 22/2.2=2, 20=2, ~3152=2, ~26=1...(10) HA GLU 41 - QG PRO 126 OK 17 81 - 21 - 22/2.2=2, 20=2, ~3152=2, ~26=1...(10) HA2 GLY 57 - QG PRO 426 OK 11 78 - 14 - 3.7/1066=2, 4080/2.2=1, 4079/2.2=1, 3.7/2143=1 HA2 GLY 57 - QG PRO 126 OK 11 78 - 13 - 3.7/1066=2, 4080/2.2=1, 4079/2.2=1, 4.8/117=1 HA SER 79 - QG PRO 426 lone 8 100 - 8 - 4079/2.2=1 HA SER 79 - QG PRO 126 lone 8 100 - 7 - HB2 SER 79 - QG PRO 426 lone 6 100 - 6 - HB2 SER 79 - QG PRO 126 lone 6 100 - 6 - HA VAL 77 - QG PRO 426 lone 5 83 - 6 - HA VAL 77 - QG PRO 126 lone 5 83 - 6 - HA PRO 109 - QG PRO 426 lone 5 89 - 5 - HA PRO 109 - QG PRO 126 lone 5 89 - 5 - HA PHE 47 - QG PRO 426 lone 3 90 - 3 - HA PHE 47 - QG PRO 126 lone 3 90 - 3 - Peak 4082 from c13no.peaks (4.59, 3.73, 50.93 ppm; 2.96 A): 2 out of 6 assignments used, quality = 0.71: HA GLU 125 + HD3 PRO 126 OK 61 100 - 61 - 3.8=48, 4083/1.8=15, 1451/3.0=3, ~606=2...(7) HA GLU 125 + HD3 PRO 426 OK 26 100 - 26 - 4083/1.8=6, 1462/4.4=3, 4066/4.8=3, 1457/4.8=3...(10) HA PRO 58 - HD3 PRO 426 lone 6 87 - 7 - 4083/1.8=2 HA PRO 58 - HD3 PRO 126 lone 6 87 - 7 - 4083/1.8=2 HA ASP 120 - HD3 PRO 426 lone 0 60 - 0 - HA ASP 120 - HD3 PRO 126 lone 0 60 - 0 - Peak 4083 from c13no.peaks (4.59, 3.82, 50.93 ppm; 3.01 A): 2 out of 18 assignments used, quality = 0.76: HA GLU 125 + HD2 PRO 126 OK 66 100 - 66 - 3.8=51, 4082/1.8=21, 1451/3.0=3, 3.0/606=3...(7) HA GLU 125 + HD2 PRO 426 OK 29 100 - 30 - 4082/1.8=9, 1462/4.4=3, 4066/4.8=3, 1457/4.8=3...(10) HA PRO 58 - HD2 PRO 426 poor 9 87 - 11 - 4082/1.8=2 HA PRO 58 - HD2 PRO 126 poor 9 87 - 11 - 4082/1.8=2 HA PRO 58 - HD3 PRO 398 poor 8 78 - 11 - HA PRO 58 - HD3 PRO 98 poor 8 78 - 10 - HA GLU 125 - HD3 PRO 398 lone 5 94 - 6 - ~1331=4 HA GLU 125 - HD3 PRO 98 lone 5 94 - 5 - ~1331=4 HA PRO 58 - HD2 PRO 340 lone 2 59 - 3 - HA PRO 58 - HD2 PRO 40 lone 2 59 - 3 - HA ASP 120 - HD2 PRO 340 lone 1 38 - 2 - HA ASP 120 - HD2 PRO 40 lone 1 38 - 2 - HA ASP 120 - HD3 PRO 398 lone 1 52 - 1 - HA ASP 120 - HD3 PRO 98 lone 1 52 - 1 - HA GLU 125 - HD2 PRO 340 lone 0 75 - 1 - HA GLU 125 - HD2 PRO 40 lone 0 75 - 1 - HA ASP 120 - HD2 PRO 426 lone 0 60 - 1 - HA ASP 120 - HD2 PRO 126 lone 0 60 - 0 - Peak 4085 from c13no.peaks (8.57, 1.98, 32.16 ppm; 4.06 A): 0 out of 20 assignments used, low quality = 0.33: H GLN 105 - HB2 PRO 409 OK 19 96 - 19 - 516/3.0=5, 1217=3, 1216/2.3=2, 4.7/3704=2...(7) H GLN 105 - HB2 PRO 109 OK 17 96 - 18 - 516/3.0=5, 1217=2, 1216/2.3=2, 4.7/3704=1 H SER 79 - HB2 PRO 409 lone 5 59 - 9 - H SER 79 - HB2 PRO 109 lone 5 59 - 8 - H GLN 105 - HB3 PRO 426 lone 4 99 - 4 - H GLN 105 - HB3 PRO 126 lone 4 99 - 4 - H CYS 69 - HB2 PRO 409 lone 4 82 - 4 - 4.7/3704=2 H GLU 60 - HB2 PRO 409 lone 3 95 - 4 - H GLU 60 - HB2 PRO 109 lone 3 95 - 4 - H CYS 69 - HB2 PRO 109 lone 3 82 - 4 - 4.7/3704=2 H SER 79 - HB3 PRO 426 lone 3 63 - 5 - H SER 79 - HB3 PRO 126 lone 3 63 - 5 - H GLU 60 - HB3 PRO 426 lone 2 99 - 2 - H GLU 60 - HB3 PRO 126 lone 2 99 - 2 - H GLY 39 - HB3 PRO 426 lone 2 99 - 2 - H GLY 39 - HB3 PRO 126 lone 2 99 - 2 - H GLY 39 - HB2 PRO 409 lone 2 95 - 2 - H GLY 39 - HB2 PRO 109 lone 2 95 - 2 - H CYS 69 - HB3 PRO 426 lone 1 87 - 1 - H CYS 69 - HB3 PRO 126 lone 1 87 - 1 - Peak 4087 from c13no.peaks (2.38, 2.05, 34.43 ppm; 2.87 A): 2 out of 18 assignments used, quality = 1.00: * HG2 GLN 101 + HG3 GLN 101 OK 100 100 - 100 - 1.8=100 HG2 GLN 101 + HG3 GLN 401 OK 64 100 - 64 - 4098=7, 3.9/4089=6, 437/3.0=6, 3511/3.0=6...(31) HB2 PRO 98 - HG3 GLN 401 OK 13 73 - 17 - 2.3/4094=2, 1.8/4099=2, ~4095=1, ~3436=1...(8) QG GLN 105 - HG3 GLN 401 OK 12 71 - 17 - 2.3/1229=2, ~1228=1, ~1221=1, 4098=1...(6) HB2 PRO 98 - HG3 GLN 101 OK 12 73 - 17 - 2.3/4094=2, 1.8/4099=1, ~4095=1, ~3436=1...(7) QG GLN 105 - HG3 GLN 101 OK 12 71 - 17 - 2.3/1229=2, ~1228=1, ~1221=1, 4098=1 HB2 PRO 58 - HG3 GLN 401 lone 6 87 - 7 - HB2 PRO 58 - HG3 GLN 101 lone 6 87 - 7 - HG2 GLU 67 - HG3 GLN 401 lone 6 100 - 6 - HG2 GLU 67 - HG3 GLN 101 lone 5 100 - 5 - HG2 GLU 76 - HG3 GLN 101 lone 3 96 - 3 - HG2 GLU 76 - HG3 GLN 401 lone 3 96 - 3 - HG2 GLU 114 - HG3 GLN 401 lone 2 92 - 2 - HG2 GLU 114 - HG3 GLN 101 lone 2 92 - 2 - HG3 GLU 60 - HG3 GLN 401 lone 2 81 - 2 - HG3 GLU 60 - HG3 GLN 101 lone 1 81 - 2 - HG2 GLU 85 - HG3 GLN 401 lone 1 92 - 1 - HG2 GLU 85 - HG3 GLN 101 lone 1 92 - 1 - 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): 2 out of 2 assignments used, quality = 1.00: HA GLN 101 + HG3 GLN 101 OK 97 100 - 97 - 3.9=87, 656/1.8=17, 475/3.4=10, ~437=9...(32) HA GLN 101 + HG3 GLN 401 OK 85 100 - 85 - 656/1.8=15, 3516/3.0=11, 435/3.0=11, 475/3.5=10...(42) Peak 4090 from c13no.peaks (1.56, 2.05, 34.43 ppm; 4.42 A): 4 out of 14 assignments used, quality = 0.99: HB2 LEU 96 + HG3 GLN 401 OK 74 87 - 85 - 3.2/4092=11, 3339/3.9=10, 3337/1.8=9, 1198/3.5=7...(41) HB2 LEU 96 + HG3 GLN 101 OK 73 87 - 85 - 3.2/4092=10, 3339/3.9=10, 3337/1.8=9, 1198/3.4=7...(39) HG12 ILE 100 + HG3 GLN 401 OK 65 92 - 71 - 4096/1.8=8, 2.1/2725=6, 5.2/4105=6, 7.2/4089=5...(35) HG12 ILE 100 + HG3 GLN 101 OK 63 92 - 69 - 8.6=13, 4096/1.8=8, 7.2/4089=6, 5.2/4105=6...(28) HB3 LEU 122 - HG3 GLN 401 OK 17 99 - 17 - 4096/1.8=2, 1198/3.5=1, 1206/3.5=1, 4000/3.0=1 HB3 LEU 122 - HG3 GLN 101 OK 17 99 - 17 - 4096/1.8=2, 1198/3.4=1, 1206/3.4=1, 4000/2.9=1 QG ARG 74 - HG3 GLN 401 poor 9 73 - 12 - 6.6/4092=2, 4096/1.8=1 QG ARG 74 - HG3 GLN 101 poor 9 73 - 12 - 6.6/4092=2, 4096/1.8=1 QG ARG 66 - HG3 GLN 401 lone 4 60 - 6 - QB ALA 63 - HG3 GLN 401 lone 4 95 - 4 - QG ARG 66 - HG3 GLN 101 lone 4 60 - 6 - QB ALA 63 - HG3 GLN 101 lone 4 95 - 4 - ?HB3 LEU 73 - HG3 GLN 401 lone 1 54 - 1 - ?HB3 LEU 73 - HG3 GLN 101 lone 1 54 - 1 - Peak 4091 from c13no.peaks (1.47, 2.05, 34.43 ppm; 4.48 A): 2 out of 12 assignments used, quality = 0.83: QB ALA 102 + HG3 GLN 101 OK 63 76 - 82 - 5.9=43, 1210/5.1=15, 4.8/4089=13, 4097/1.8=13...(22) QB ALA 102 + HG3 GLN 401 OK 54 76 - 72 - 4.8/4089=12, 2.9/4104=11, 4097/1.8=11, 1210/5.0=7...(28) HB3 LEU 118 - HG3 GLN 101 lone 8 100 - 8 - 4097/1.8=2 HB3 LEU 118 - HG3 GLN 401 lone 7 100 - 7 - 4097/1.8=1 HG3 ARG 78 - HG3 GLN 401 lone 5 97 - 5 - ~2783=2, 4097/1.8=2 HG3 ARG 78 - HG3 GLN 101 lone 5 97 - 5 - ~2783=2, 4097/1.8=2 QB ALA 42 - HG3 GLN 101 lone 2 68 - 3 - QB ALA 42 - HG3 GLN 401 lone 2 68 - 3 - ?HB3 LEU 73 - HG3 GLN 101 lone 1 67 - 1 - ?HB3 LEU 73 - HG3 GLN 401 lone 1 67 - 1 - HB3 LYS 80 - HG3 GLN 401 lone 1 60 - 1 - HB3 LYS 80 - HG3 GLN 101 lone 1 60 - 1 - Peak 4092 from c13no.peaks (0.55, 2.05, 34.43 ppm; 4.44 A): 2 out of 4 assignments used, quality = 0.97: QD1 LEU 96 + HG3 GLN 401 OK 84 93 - 90 - 3331/3.9=15, 3503/1.8=13, 3513/3.0=9, 4062/3.0=9...(49) QD1 LEU 96 + HG3 GLN 101 OK 83 93 - 89 - 3331/3.9=15, 3503/1.8=13, 3513/2.9=9, 4062/2.9=9...(44) ?HB3 LEU 73 - HG3 GLN 401 OK 37 78 - 48 - 3503/1.8=6, 3513/3.0=6, 3506/3.0=5, 1201/3.5=5...(16) ?HB3 LEU 73 - HG3 GLN 101 OK 36 78 - 46 - 3503/1.8=6, 3513/2.9=6, 3506/2.9=5, 1212/5.1=5...(15) Peak 4093 from c13no.peaks (0.89, 2.05, 34.43 ppm; 4.08 A): 6 out of 24 assignments used, quality = 1.00: QG2 ILE 100 + HG3 GLN 101 OK 72 99 - 73 - 6.8=21, 5.9/4089=8, 4.3/4105=6, 1617/6.7=5...(31) QG2 ILE 100 + HG3 GLN 401 OK 71 99 - 73 - 5.9/4089=7, 4.3/4105=6, 3.2/4090=5, 3.0/2725=5...(41) QD1 ILE 100 + HG3 GLN 401 OK 68 96 - 72 - 6.1/4089=6, 2725=6, 2.1/4090=6, ~4096=5...(42) QD1 ILE 100 + HG3 GLN 101 OK 66 96 - 69 - 7.4=17, 6.1/4089=7, 2.1/4090=6, 2725/2.9=5...(31) HB3 LEU 96 + HG3 GLN 401 OK 50 63 - 79 - 3.2/4092=9, 1.8/4090=7, ~3337=6, ~3505=6...(39) HB3 LEU 96 + HG3 GLN 101 OK 50 63 - 79 - 3.2/4092=9, 1.8/4090=7, ~3337=6, ~3505=6...(38) QQG VAL 104 - HG3 GLN 101 OK 44 83 - 54 - 8.7=10, 3597/3.9=8, 3596/1.8=7, 6.3/4091=5...(22) QQG VAL 104 - HG3 GLN 401 OK 44 83 - 53 - 3597/3.9=8, 3596/1.8=7, 6.3/4091=4, ~3534=4...(27) QG2 VAL 77 - HG3 GLN 401 OK 16 99 - 16 - 2777/1.8=6, ~2779=2 QG2 VAL 77 - HG3 GLN 101 OK 16 99 - 16 - 2777/1.8=6, ~2779=2 QG1 VAL 77 - HG3 GLN 401 OK 14 97 - 14 - ~2777=4, 2779/1.8=3 QG1 VAL 77 - HG3 GLN 101 OK 13 97 - 13 - ~2777=4, 2779/1.8=2 QD1 LEU 122 - HG3 GLN 401 OK 12 76 - 16 - 3.1/4090=1 QD1 LEU 122 - HG3 GLN 101 OK 12 76 - 15 - 3.1/4090=1 QD2 LEU 122 - HG3 GLN 401 poor 10 73 - 13 - 3.1/4090=1 QD2 LEU 122 - HG3 GLN 101 poor 10 73 - 13 - 3.1/4090=1 QG1 VAL 88 - HG3 GLN 401 lone 9 92 - 9 - 4.3/4105=1, 2779/1.8=1 QG1 VAL 88 - HG3 GLN 101 lone 8 92 - 9 - 2779/1.8=1, 4.3/4105=1 QD2 LEU 118 - HG3 GLN 101 lone 6 76 - 7 - 3.1/4091=1 QD2 LEU 118 - HG3 GLN 401 lone 5 76 - 7 - 3.1/4091=1 ?HB3 LEU 73 - HG3 GLN 401 lone 5 100 - 4 - ?HB3 LEU 73 - HG3 GLN 101 lone 4 100 - 4 - QD2 LEU 86 - HG3 GLN 101 lone 4 100 - 4 - QD2 LEU 86 - HG3 GLN 401 lone 4 100 - 4 - Peak 4094 from c13no.peaks (4.16, 2.05, 34.43 ppm; 4.41 A): 6 out of 14 assignments used, quality = 0.99: HA PRO 98 + HG3 GLN 401 OK 60 100 - 61 - 3433/3.9=10, 3437/5.0=7, 3438/5.0=6, 3436/3.5=6...(26) HA PRO 98 + HG3 GLN 101 OK 57 100 - 57 - 3433/3.9=10, 3437/5.1=7, 3436/3.4=6, 3438/4.9=6...(22) HA GLU 99 + HG3 GLN 401 OK 56 99 - 56 - 2032/5.0=5, 2033/5.0=5, 3.6/4102=5, 478/3.5=4...(27) HA ALA 102 + HG3 GLN 101 OK 54 71 - 76 - 6.7=29, 2.1/4091=15, 2.9/4104=12, 5.4/4089=11...(17) HA GLU 99 + HG3 GLN 101 OK 49 99 - 49 - 2032/4.9=6, 3.6/4102=4, 2033/5.1=4, 8.2/4089=4...(20) HA ALA 102 + HG3 GLN 401 OK 48 71 - 68 - 2.1/4091=13, 2.9/4104=11, 5.4/4089=10, ~4097=7...(20) HA ARG 103 - HG3 GLN 101 OK 33 71 - 47 - 8.9=12, 5.1/4091=8, 6.4/4104=5, 3.0/4102=5...(16) HA ARG 103 - HG3 GLN 401 OK 30 71 - 42 - 5.1/4091=7, 6.4/4104=5, 3.0/4102=5, 8.1/4089=4...(18) HA ARG 74 - HG3 GLN 401 lone 7 71 - 9 - 6.4/4092=2, 2670/5.0=1 HA ARG 74 - HG3 GLN 101 lone 6 71 - 9 - 6.4/4092=2, 2670/5.1=1 HD2 PRO 112 - HG3 GLN 401 lone 6 73 - 8 - 1.8/3759=2, ~3759=1, 3771=1 HD2 PRO 112 - HG3 GLN 101 lone 5 73 - 7 - 1.8/3759=2, ~3759=1, 3771=1 HA PHE 50 - HG3 GLN 401 lone 5 90 - 5 - 2033/5.0=1 HA PHE 50 - HG3 GLN 101 lone 4 90 - 5 - 2033/5.1=1 Peak 4095 from c13no.peaks (4.16, 2.38, 34.43 ppm; 3.77 A): 5 out of 28 assignments used, quality = 0.95: HA PRO 98 + HG2 GLN 401 OK 53 100 - 53 - 3433/3.9=7, 4.5/3518=7, 3437/5.0=5, 3438/5.0=4...(21) HA PRO 98 + HG2 GLN 101 OK 50 100 - 50 - 3433/3.9=7, 4.5/3518=6, 3437/5.1=5, 3436/3.4=4...(21) HA ALA 102 + HG2 GLN 101 OK 43 71 - 61 - 6.7=18, 2.1/4097=9, ~4091=8, 5.4/656=7...(16) HA GLU 99 + HG2 GLN 401 OK 42 99 - 43 - 3.0/1192=5, 2032/5.0=4, 4094/1.8=4, 2033/5.0=3...(19) HA ALA 102 + HG2 GLN 401 OK 40 71 - 56 - 2.1/4097=8, ~4091=7, 5.4/656=6, 1588=5...(21) HA GLU 99 - HG2 GLN 101 OK 36 99 - 36 - 3.0/1192=4, 2032/4.9=4, 4094/1.8=3, 2033/5.1=3...(14) HA ARG 103 - HG2 GLN 101 OK 25 71 - 35 - 8.9=8, 5.1/4097=4, 4.9/3596=4, 5.4/1588=3...(14) HA ARG 103 - HG2 GLN 401 OK 23 71 - 32 - 5.1/4097=4, 4.9/3596=4, 5.4/1588=3, ~4102=2...(16) HA PRO 98 - QG GLN 405 OK 15 70 - 22 - 1082/2.1=2, 3578/5.1=2, 513/4.4=2, 403=2...(9) HA ALA 102 - QG GLN 405 OK 15 43 - 35 - 1591/2.3=6, ~1223=5, 1587/2.1=5, 497/2.3=4...(11) HA ALA 102 - QG GLN 105 OK 15 43 - 35 - 1591/2.3=6, ~1223=5, 1587/2.1=5, 497/2.3=4...(11) HA PRO 98 - QG GLN 105 OK 14 70 - 21 - 1082/2.1=2, 3578/5.4=2, 513/4.2=2, 403=2...(9) HA ARG 103 - QG GLN 105 poor 9 43 - 21 - 8.7=8, 3578/5.4=3, 6.8/1215=2, 3570/6.3=2...(7) HA GLU 99 - QG GLN 405 poor 8 69 - 12 - 513/4.4=1, 497/2.3=1, 3578/5.1=1, 522/4.4=1 HA GLU 99 - QG GLN 105 poor 8 69 - 11 - 513/4.2=1, 497/2.3=1 HA ARG 103 - QG GLN 405 poor 6 43 - 14 - 3578/5.1=2, 5.4/1588=1, 5.1/4097=1, 3570/6.1=1...(6) HA ARG 74 - HG2 GLN 401 lone 5 71 - 7 - 6.4/3503=1 HA ARG 74 - HG2 GLN 101 lone 4 71 - 6 - 6.4/3503=1 HD2 PRO 112 - QG GLN 405 lone 4 45 - 8 - HD2 PRO 112 - QG GLN 105 lone 3 45 - 8 - HA PHE 50 - HG2 GLN 401 lone 3 90 - 4 - HD2 PRO 112 - HG2 GLN 401 lone 3 73 - 4 - HA PHE 50 - HG2 GLN 101 lone 3 90 - 3 - HD2 PRO 112 - HG2 GLN 101 lone 3 73 - 4 - HA ARG 74 - QG GLN 405 lone 3 43 - 6 - 2670/4.4=2 HA ARG 74 - QG GLN 105 lone 3 43 - 6 - 2670/4.3=2 HA PHE 50 - QG GLN 405 lone 1 58 - 2 - HA PHE 50 - QG GLN 105 lone 1 58 - 2 - Peak 4096 from c13no.peaks (1.57, 2.38, 34.43 ppm; 3.81 A): 4 out of 28 assignments used, quality = 0.95: HG12 ILE 100 + HG2 GLN 401 OK 55 99 - 56 - 4090/1.8=5, 2.1/3504=4, 1206/3.5=4, 5.2/4109=4...(31) HB2 LEU 96 + HG2 GLN 401 OK 52 71 - 73 - 3.2/3503=7, 3.2/3505=7, 4090/1.8=6, 3339/3.9=6...(36) HB2 LEU 96 + HG2 GLN 101 OK 52 71 - 73 - 3.2/3503=7, 3.2/3505=7, 4090/1.8=6, 3339/3.9=6...(35) HG12 ILE 100 + HG2 GLN 101 OK 51 99 - 52 - 8.6=9, 4090/1.8=5, 2.1/3504=4, 3482/6.7=4...(23) HB3 LEU 122 - HG2 GLN 401 OK 13 100 - 13 - 4090/1.8=1, 1198/3.5=1, 4000/3.0=1 HB3 LEU 122 - HG2 GLN 101 OK 13 100 - 13 - 4090/1.8=1, 1198/3.4=1, 4000/2.9=1 QG ARG 74 - HG2 GLN 401 lone 8 89 - 9 - 6.6/3503=1 QG ARG 74 - HG2 GLN 101 lone 8 89 - 8 - 6.6/3503=1 HG12 ILE 100 - QG GLN 405 poor 7 68 - 10 - ~3600=1, ~1224=1, ~1230=1 HG12 ILE 100 - QG GLN 105 lone 7 68 - 10 - ~3600=1, ~1224=1 HB2 LEU 96 - QG GLN 405 poor 5 43 - 11 - 3.2/3503=2, 3.2/3505=2, ~3600=1, ~1230=1 HB2 LEU 96 - QG GLN 105 poor 4 43 - 10 - 3.2/3503=2, 3.2/3505=1, ~3600=1, ~1230=1 QG ARG 66 - HG2 GLN 401 lone 4 78 - 5 - QG ARG 66 - HG2 GLN 101 lone 4 78 - 5 - QB ALA 63 - HG2 GLN 401 lone 3 83 - 4 - QB ALA 63 - HG2 GLN 101 lone 3 83 - 3 - QG ARG 74 - QG GLN 405 lone 3 57 - 5 - 2674/7.5=1 QG ARG 74 - QG GLN 105 lone 3 57 - 5 - 2674/7.7=1 HB3 LEU 122 - QG GLN 405 lone 2 71 - 3 - HB3 LEU 122 - QG GLN 105 lone 2 71 - 3 - QG ARG 66 - QG GLN 405 lone 1 48 - 1 - QG ARG 66 - QG GLN 105 lone 1 48 - 1 - QB ALA 63 - QG GLN 405 lone 1 52 - 1 - QB ALA 63 - QG GLN 105 lone 1 52 - 1 - ?HB3 LEU 73 - HG2 GLN 401 lone 0 53 - 1 - ?HB3 LEU 73 - HG2 GLN 101 lone 0 53 - 1 - ?HB3 LEU 73 - QG GLN 405 lone 0 31 - 0 - ?HB3 LEU 73 - QG GLN 105 lone 0 31 - 0 - Peak 4097 from c13no.peaks (1.47, 2.38, 34.43 ppm; 3.94 A): 4 out of 24 assignments used, quality = 0.85: QB ALA 102 + HG2 GLN 101 OK 55 76 - 73 - 5.9=29, 4091/1.8=13, 1210/5.1=11, 4.8/656=9...(19) QB ALA 102 + HG2 GLN 401 OK 48 76 - 64 - 4091/1.8=11, 4.8/656=8, 2.1/1588=7, ~4104=6...(23) QB ALA 102 + QG GLN 405 OK 19 46 - 41 - ~1591=6, ~496=5, ~1587=5, 3593/5.1=4...(14) QB ALA 102 + QG GLN 105 OK 19 46 - 40 - ~1591=6, ~496=5, ~1587=4, 3593/5.4=4...(14) HG3 ARG 78 - HG2 GLN 401 lone 8 97 - 8 - 3.0/2783=1, 5.3/1032=1, 4091/1.8=1 HG3 ARG 78 - HG2 GLN 101 lone 7 97 - 8 - 3.0/2783=1, 5.3/1032=1, 4091/1.8=1 HB3 LEU 118 - QG GLN 405 poor 7 70 - 10 - 3586/6.1=2, 3593/5.1=1, ~3600=1 HB3 LEU 118 - HG2 GLN 101 lone 7 100 - 7 - 4091/1.8=2 HB3 LEU 118 - QG GLN 105 lone 7 70 - 10 - 3586/6.3=2, 3593/5.4=1, ~3600=1 HB3 LEU 118 - HG2 GLN 401 lone 6 100 - 6 - 4091/1.8=2 QB ALA 42 - HG2 GLN 401 lone 2 68 - 2 - QB ALA 42 - HG2 GLN 101 lone 2 68 - 2 - HB3 LYS 80 - HG2 GLN 401 lone 1 60 - 2 - HB3 LYS 80 - HG2 GLN 101 lone 1 60 - 2 - QB ALA 42 - QG GLN 405 lone 1 41 - 2 - QB ALA 42 - QG GLN 105 lone 1 41 - 2 - ?HB3 LEU 73 - HG2 GLN 101 lone 1 67 - 1 - ?HB3 LEU 73 - HG2 GLN 401 lone 1 67 - 1 - HG3 ARG 78 - QG GLN 405 lone 1 66 - 1 - HG3 ARG 78 - QG GLN 105 lone 1 66 - 1 - ?HB3 LEU 73 - QG GLN 405 lone 1 40 - 2 - ?HB3 LEU 73 - QG GLN 105 lone 1 40 - 1 - HB3 LYS 80 - QG GLN 405 lone 0 35 - 1 - HB3 LYS 80 - QG GLN 105 lone 0 35 - 1 - Peak 4098 from c13no.peaks (2.06, 2.38, 34.43 ppm; 2.49 A): 4 out of 44 assignments used, quality = 1.00: HG3 GLN 101 + HG2 GLN 101 OK 100 100 - 100 - 1.8=100 HB2 GLN 101 + HG2 GLN 101 OK 75 100 - 75 - 2.9=65, 3.0/656=6, ~4089=3, 4.6/1194=3...(16) HG3 GLN 101 + HG2 GLN 401 OK 53 100 - 53 - 4087=8, 2.9/437=5, 2.9/3511=4, 4089/3.9=4...(26) HB2 GLN 101 + HG2 GLN 401 OK 53 100 - 53 - 437=9, 1.8/3511=6, 3.0/656=5, 2.9/4087=4...(27) QB GLU 99 - HG2 GLN 401 OK 17 97 - 17 - 3.4/1192=2, 8.1/437=2, 8.1/3511=1, 2.5/4095=1 QB GLU 99 - HG2 GLN 101 OK 14 97 - 15 - 8.1/437=3, 3.4/1192=2, 8.2/656=1, 2.5/4095=1 HG3 GLN 101 - QG GLN 405 poor 9 70 - 13 - 4087=2, 1229/2.3=2 HG3 GLN 101 - QG GLN 105 poor 9 70 - 12 - 4087=2, 1229/2.3=1 HB3 PRO 97 - HG2 GLN 401 lone 8 81 - 10 - 2.3/3518=4 HB3 PRO 97 - HG2 GLN 101 lone 8 81 - 9 - 2.3/3518=3 HB2 GLN 101 - QG GLN 405 poor 8 71 - 11 - 1229/2.3=1, 3.0/656=1 HB2 GLN 101 - QG GLN 105 poor 7 71 - 11 - 1229/2.3=1, 3.0/656=1 HB2 GLU 125 - HG2 GLN 401 lone 5 100 - 5 - HB2 GLU 125 - HG2 GLN 101 lone 5 100 - 5 - HB3 PRO 58 - HG2 GLN 401 lone 4 85 - 4 - HB3 PRO 58 - HG2 GLN 101 lone 4 85 - 4 - HB3 PRO 58 - QG GLN 405 lone 2 53 - 4 - HB3 PRO 58 - QG GLN 105 lone 2 53 - 4 - HB2 GLU 41 - HG2 GLN 401 lone 2 100 - 2 - HG LEU 68 - HG2 GLN 401 lone 2 90 - 2 - HG LEU 68 - HG2 GLN 101 lone 2 90 - 2 - HG LEU 68 - QG GLN 405 lone 2 58 - 3 - HB2 GLU 41 - HG2 GLN 101 lone 2 100 - 2 - HG LEU 68 - QG GLN 105 lone 2 58 - 3 - QB GLU 99 - QG GLN 405 lone 2 66 - 2 - QB GLU 99 - QG GLN 105 lone 1 66 - 2 - QG PRO 126 - HG2 GLN 401 lone 1 96 - 1 - QG PRO 126 - HG2 GLN 101 lone 1 96 - 1 - HB3 PRO 97 - QG GLN 405 lone 1 50 - 2 - HB3 PRO 97 - QG GLN 105 lone 1 50 - 2 - QG PRO 38 - HG2 GLN 101 lone 1 97 - 1 - QG PRO 38 - HG2 GLN 401 lone 1 97 - 1 - QG PRO 38 - QG GLN 405 lone 0 66 - 1 - QG PRO 38 - QG GLN 105 lone 0 66 - 1 - HB3 PRO 38 - HG2 GLN 401 lone 0 73 - 0 - HB3 PRO 38 - HG2 GLN 101 lone 0 73 - 0 - HB2 GLU 125 - QG GLN 105 lone 0 70 - 0 - HB2 GLU 125 - QG GLN 405 lone 0 70 - 0 - QG PRO 126 - QG GLN 105 lone 0 63 - 0 - QG PRO 126 - QG GLN 405 lone 0 63 - 0 - HB2 GLU 41 - QG GLN 105 lone 0 70 - 0 - HB2 GLU 41 - QG GLN 405 lone 0 70 - 0 - HB3 PRO 38 - QG GLN 405 lone 0 45 - 0 - HB3 PRO 38 - QG GLN 105 lone 0 45 - 0 - Peak 4099 from c13no.peaks (1.96, 2.05, 34.43 ppm; 3.19 A): 2 out of 30 assignments used, quality = 0.99: HB3 GLN 101 + HG3 GLN 101 OK 96 96 - 100 - 2.9=100 HB3 GLN 101 + HG3 GLN 401 OK 70 96 - 73 - 3.0/4089=10, 3511/1.8=9, 2.9/4087=7, ~437=6...(36) HB VAL 104 - HG3 GLN 401 OK 21 100 - 21 - ~3596=4, 3598/3.9=3, 1.9/4093=2, ~3504=2...(7) HB VAL 104 - HG3 GLN 101 OK 20 100 - 21 - ~3596=4, 3598/3.9=3, 1.9/4093=2, ~3504=1...(7) HB3 PRO 98 - HG3 GLN 401 OK 16 68 - 23 - 2.3/4094=3, 1.8/4087=2, ~4095=2, 3598/3.9=2...(12) HB3 PRO 98 - HG3 GLN 101 OK 15 68 - 22 - 2.3/4094=2, 1.8/4087=2, ~4095=2, 3598/3.9=2...(10) HB3 GLU 125 - HG3 GLN 401 lone 6 65 - 9 - HB3 GLU 125 - HG3 GLN 101 lone 6 65 - 8 - HG LEU 122 - HG3 GLN 401 lone 5 63 - 7 - HG LEU 122 - HG3 GLN 101 lone 5 63 - 7 - QB ARG 123 - HG3 GLN 101 lone 3 97 - 3 - QB ARG 123 - HG3 GLN 401 lone 3 97 - 3 - HB3 PRO 126 - HG3 GLN 101 lone 2 85 - 3 - HB3 PRO 126 - HG3 GLN 401 lone 2 85 - 3 - HG LEU 118 - HG3 GLN 101 lone 2 63 - 3 - QB GLU 76 - HG3 GLN 401 lone 2 63 - 3 - QB GLU 76 - HG3 GLN 101 lone 2 63 - 3 - HG LEU 118 - HG3 GLN 401 lone 2 63 - 3 - QB ARG 70 - HG3 GLN 101 lone 2 90 - 2 - QB ARG 70 - HG3 GLN 401 lone 2 90 - 2 - HB2 LEU 65 - HG3 GLN 401 lone 1 90 - 2 - HB2 LEU 65 - HG3 GLN 101 lone 1 90 - 2 - QG PRO 75 - HG3 GLN 101 lone 1 73 - 2 - QG PRO 75 - HG3 GLN 401 lone 1 73 - 1 - HB2 PRO 109 - HG3 GLN 101 lone 1 63 - 1 - HB2 GLU 53 - HG3 GLN 101 lone 1 97 - 1 - HB2 GLU 53 - HG3 GLN 401 lone 1 97 - 1 - HB2 PRO 109 - HG3 GLN 401 lone 1 63 - 1 - HB3 GLU 81 - HG3 GLN 401 lone 0 76 - 0 - HB3 GLU 81 - HG3 GLN 101 lone 0 76 - 0 - Peak 4100 from c13no.peaks (6.71, 2.05, 34.43 ppm; 4.35 A): 2 out of 6 assignments used, quality = 1.00: HE22 GLN 101 + HG3 GLN 101 OK 99 99 - 100 - 3.4=100 HE22 GLN 101 + HG3 GLN 401 OK 85 99 - 86 - 1203/1.8=12, 1.7/4103=12, 480/3.5=10, 477/3.9=10...(33) HE22 GLN 105 - HG3 GLN 401 OK 31 97 - 33 - 1229=8, 1228/1.8=5, 1229/3.0=4, ~1221=4...(10) HE22 GLN 105 - HG3 GLN 101 OK 31 97 - 32 - 1229=7, 1228/1.8=5, 1229/2.9=4, ~1221=3...(10) HE22 GLN 71 - HG3 GLN 401 lone 3 87 - 3 - 190/6.8=1 HE22 GLN 71 - HG3 GLN 101 lone 3 87 - 3 - 190/6.7=1 Peak 4101 from c13no.peaks (6.92, 2.05, 34.43 ppm; 5.25 A): 4 out of 8 assignments used, quality = 0.93: H LEU 96 + HG3 GLN 401 OK 66 97 - 68 - 462/3.9=16, 1183/1.8=11, 4.8/4092=10, 3.8/4090=8...(22) H LEU 96 + HG3 GLN 101 OK 65 97 - 66 - 462/3.9=16, 4.8/4092=10, 1183/1.8=10, 3.8/4090=8...(22) HE22 GLN 59 + HG3 GLN 101 OK 25 97 - 26 - ~1195=6, 1.7/4103=3, 3521/3.9=2, 166/3.4=2...(11) HE22 GLN 59 + HG3 GLN 401 OK 24 97 - 25 - ~1195=6, 1.7/4103=3, 3521/3.9=2, 166/3.5=2...(10) QD PHE 92 - HG3 GLN 101 OK 23 99 - 23 - 3521/3.9=3, 1673/6.8=2, 148/4092=2, 468/4.9=2...(10) QD PHE 92 - HG3 GLN 401 OK 22 99 - 22 - 3521/3.9=3, 148/4092=2, 1673/7.1=2, 468/5.0=2...(9) HE22 GLN 107 - HG3 GLN 101 lone 4 71 - 6 - 3579/8.7=2 HE22 GLN 107 - HG3 GLN 401 lone 3 71 - 5 - Peak 4102 from c13no.peaks (7.36, 2.05, 34.43 ppm; 5.04 A): 4 out of 12 assignments used, quality = 0.99: H ILE 100 + HG3 GLN 401 OK 76 100 - 76 - 6.4/4089=10, 4.7/4105=8, 244/3.9=8, 3532/3.0=8...(33) H ILE 100 + HG3 GLN 101 OK 73 100 - 73 - 8.0=25, 6.4/4089=11, 4.7/4105=9, 3532/2.9=8...(21) H ARG 103 + HG3 GLN 101 OK 71 100 - 71 - 7.9=26, 3.7/4091=14, 4.6/4104=11, 6.5/4089=11...(21) H ARG 103 + HG3 GLN 401 OK 69 100 - 69 - 3.7/4091=12, 4.6/4104=10, 6.5/4089=10, 244/3.9=7...(27) H TRP 72 - HG3 GLN 401 OK 14 95 - 15 - 7.3/4092=2, 244/3.9=2, 3529/3.0=1, 3532/3.0=1 H TRP 72 - HG3 GLN 101 OK 14 95 - 14 - 7.3/4092=2, 244/3.9=1, 3529/2.9=1, 3532/2.9=1 QE PHE 47 - HG3 GLN 401 OK 13 97 - 13 - 3529/3.0=1, 3532/3.0=1, 3522/3.9=1, 458/5.0=1 HZ2 TRP 72 - HG3 GLN 401 OK 12 99 - 12 - 3532/3.0=1, 3529/3.0=1, 3522/3.9=1 QE PHE 47 - HG3 GLN 101 OK 12 97 - 12 - 3529/2.9=1, 3532/2.9=1, 3522/3.9=1 HZ2 TRP 72 - HG3 GLN 101 OK 12 99 - 12 - 3532/2.9=1, 3529/2.9=1, 3522/3.9=1, 193/6.8=1 H GLU 67 - HG3 GLN 401 poor 9 60 - 15 - 4.6/4105=2, 3529/3.0=1, 3532/3.0=1, 950/1.8=1 H GLU 67 - HG3 GLN 101 poor 9 60 - 15 - 4.6/4105=2 Peak 4103 from c13no.peaks (7.62, 2.05, 34.43 ppm; 3.94 A): 2 out of 14 assignments used, quality = 1.00: HE21 GLN 101 + HG3 GLN 101 OK 100 100 - 100 - 3.4=100 HE21 GLN 101 + HG3 GLN 401 OK 81 100 - 81 - 1194/1.8=12, 1.7/4100=11, 475/3.9=10, 480/3.5=9...(30) H ALA 95 - HG3 GLN 401 OK 25 97 - 26 - 447/3.5=4, 4.6/4101=4, 6.8/4092=3, 4107/1.8=3...(11) H ALA 95 - HG3 GLN 101 OK 25 97 - 26 - 447/3.4=4, 4.6/4101=4, 6.8/4092=3, 4107/1.8=3...(11) HE21 GLN 59 - HG3 GLN 101 OK 17 99 - 17 - ~1195=3, 1.7/4101=2, 4107/1.8=2, 3523/3.9=1 HE21 GLN 59 - HG3 GLN 401 OK 16 99 - 16 - ~1195=3, 1.7/4101=2, 4107/1.8=2, 3523/3.9=1 H LEU 122 - HG3 GLN 401 lone 6 83 - 8 - 4.0/4090=1 H LEU 122 - HG3 GLN 101 lone 6 83 - 8 - 4.0/4090=1 H GLY 57 - HG3 GLN 401 lone 6 98 - 6 - 824/1.8=2 H GLY 57 - HG3 GLN 101 lone 6 98 - 6 - 824/1.8=2 HE21 GLN 64 - HG3 GLN 401 lone 4 65 - 6 - ~923=1, 914/1.8=1 HE21 GLN 64 - HG3 GLN 101 lone 4 65 - 6 - ~923=1, 914/1.8=1 H PHE 47 - HG3 GLN 401 lone 1 71 - 2 - H PHE 47 - HG3 GLN 101 lone 1 71 - 2 - Peak 4104 from c13no.peaks (8.08, 2.05, 34.43 ppm; 4.67 A): 2 out of 4 assignments used, quality = 0.99: H ALA 102 + HG3 GLN 101 OK 94 100 - 94 - 5.1=77, 3.6/4089=19, 3530/2.9=15, 2.9/4091=14...(22) H ALA 102 + HG3 GLN 401 OK 85 100 - 85 - 3.6/4089=17, 2.9/4091=12, 3530/3.0=12, 485/3.9=12...(32) H GLY 106 - HG3 GLN 401 OK 28 96 - 30 - 3525/3.9=4, 1227/1.8=4, 3530/3.0=3, 3533/3.0=2...(12) H GLY 106 - HG3 GLN 101 OK 27 96 - 28 - 3525/3.9=4, 1227/1.8=4, 3530/2.9=3, 3533/2.9=2...(12) Peak 4105 from c13no.peaks (8.50, 2.05, 34.43 ppm; 4.07 A): 2 out of 12 assignments used, quality = 0.98: H GLN 101 + HG3 GLN 101 OK 89 100 - 89 - 4.9=57, 2.9/4089=18, 4109/1.8=10, ~656=10...(24) H GLN 101 + HG3 GLN 401 OK 85 100 - 86 - 2.9/4089=16, 471/3.9=10, 4109/1.8=10, ~656=9...(41) H LEU 89 - HG3 GLN 401 OK 19 99 - 20 - 471/3.9=2, 4109/1.8=2, 3531/3.0=2, 3535/3.0=1...(7) H LEU 68 - HG3 GLN 401 OK 19 97 - 20 - 974/3.0=3, 4109/1.8=2, 3535/3.0=1, 3524/3.9=1...(7) H LEU 89 - HG3 GLN 101 OK 18 99 - 18 - 471/3.9=2, 4109/1.8=2, 3531/2.9=2, 3535/2.9=1...(7) H LEU 68 - HG3 GLN 101 OK 18 97 - 18 - 974/2.9=2, 4109/1.8=2, 3535/2.9=1, 3524/3.9=1...(7) H GLN 59 - HG3 GLN 401 OK 15 96 - 15 - 481/3.5=2, 4109/1.8=2, 3524/3.9=1 H ALA 116 - HG3 GLN 401 OK 14 100 - 14 - 4109/1.8=2, 974/3.0=1, 481/3.5=1, 482/3.5=1 H GLN 59 - HG3 GLN 101 OK 14 96 - 14 - 481/3.4=2, 4109/1.8=2, 3524/3.9=1 H ALA 116 - HG3 GLN 101 OK 14 100 - 14 - 4109/1.8=2, 974/2.9=1, 481/3.4=1, 482/3.4=1 H GLY 127 - HG3 GLN 401 lone 7 96 - 7 - H GLY 127 - HG3 GLN 101 lone 7 96 - 7 - Peak 4106 from c13no.peaks (6.71, 2.38, 34.43 ppm; 3.69 A): 3 out of 12 assignments used, quality = 1.00: HE22 GLN 101 + HG2 GLN 101 OK 99 99 - 100 - 3.4=100 HE22 GLN 101 + HG2 GLN 401 OK 77 99 - 78 - 1203=13, 1.7/1194=12, 4100/1.8=9, 480/3.5=8...(30) HE22 GLN 105 + QG GLN 105 OK 65 65 - 100 - 2.3=100 HE22 GLN 105 - HG2 GLN 401 OK 28 97 - 29 - 1228=5, 1229/1.8=4, 1.7/1221=4, 1229/3.0=3...(9) HE22 GLN 105 - HG2 GLN 101 OK 28 97 - 29 - 1228=5, 1229/1.8=4, 1.7/1221=4, 1229/2.9=3...(9) HE22 GLN 105 - QG GLN 405 OK 27 65 - 43 - 1228=7, 635/2.3=6, 1.7/1221=5, ~635=4...(16) HE22 GLN 101 - QG GLN 405 OK 13 68 - 19 - 1203=2, 636/2.3=2, ~1229=2, 1.7/1194=2...(9) HE22 GLN 101 - QG GLN 105 OK 13 68 - 19 - 1203=2, 636/2.3=2, ~1229=2, 1.7/1194=2...(8) HE22 GLN 71 - HG2 GLN 401 lone 2 87 - 2 - HE22 GLN 71 - HG2 GLN 101 lone 2 87 - 2 - HE22 GLN 71 - QG GLN 405 lone 1 55 - 1 - HE22 GLN 71 - QG GLN 105 lone 0 55 - 1 - Peak 4107 from c13no.peaks (7.62, 2.38, 34.43 ppm; 3.56 A): 2 out of 28 assignments used, quality = 1.00: HE21 GLN 101 + HG2 GLN 101 OK 100 100 - 100 - 3.4=100 HE21 GLN 101 + HG2 GLN 401 OK 76 100 - 76 - 1194=14, 1.7/1203=9, 4103/1.8=8, 480/3.5=8...(31) H ALA 95 - HG2 GLN 401 OK 25 97 - 26 - 447/3.5=3, 4.6/1183=3, 4103/1.8=3, 6.8/3505=3...(11) H ALA 95 - HG2 GLN 101 OK 25 97 - 26 - 447/3.4=3, 4.6/1183=3, 4103/1.8=3, 6.8/3505=3...(11) HE21 GLN 59 - HG2 GLN 101 OK 14 99 - 14 - ~1195=2, 4103/1.8=2, ~4101=1 HE21 GLN 101 - QG GLN 405 OK 14 70 - 20 - 1194=2, 1.7/1203=2, ~1229=2, 3.4/4087=1...(9) HE21 GLN 59 - HG2 GLN 401 OK 14 99 - 14 - ~1195=2, 4103/1.8=2, ~4101=1 HE21 GLN 101 - QG GLN 105 OK 14 70 - 20 - 1194=2, 1.7/1203=2, ~1229=2, 3.4/4087=1...(9) H GLY 57 - HG2 GLN 401 lone 7 98 - 7 - 824=1 H GLY 57 - HG2 GLN 101 lone 7 98 - 7 - 824=1 H ALA 95 - QG GLN 405 lone 5 65 - 8 - 447/2.3=3, ~1720=1 H LEU 122 - HG2 GLN 401 lone 5 83 - 6 - H LEU 122 - HG2 GLN 101 lone 5 83 - 6 - H ALA 95 - QG GLN 105 lone 5 65 - 8 - 447/2.3=2, ~1720=1 HE21 GLN 64 - HG2 GLN 401 lone 4 65 - 6 - 1.7/923=2, 914=1 HE21 GLN 64 - HG2 GLN 101 lone 4 65 - 6 - 1.7/923=2, 914=1 HE21 GLN 59 - QG GLN 105 lone 4 68 - 6 - HE21 GLN 59 - QG GLN 405 lone 4 68 - 5 - H GLY 57 - QG GLN 105 lone 2 67 - 3 - H GLY 57 - QG GLN 405 lone 2 67 - 3 - H LEU 122 - QG GLN 405 lone 2 52 - 4 - H LEU 122 - QG GLN 105 lone 2 52 - 3 - H PHE 47 - QG GLN 405 lone 1 43 - 3 - 131/2.3=1 H PHE 47 - QG GLN 105 lone 1 43 - 3 - H PHE 47 - HG2 GLN 401 lone 1 71 - 1 - H PHE 47 - HG2 GLN 101 lone 1 71 - 1 - HE21 GLN 64 - QG GLN 405 lone 0 39 - 1 - HE21 GLN 64 - QG GLN 105 lone 0 39 - 1 - Peak 4108 from c13no.peaks (8.08, 2.38, 34.43 ppm; 4.37 A): 3 out of 8 assignments used, quality = 0.99: H ALA 102 + HG2 GLN 101 OK 90 100 - 90 - 5.1=63, 3.6/656=15, 4104/1.8=14, 3530/2.9=13...(23) H ALA 102 + HG2 GLN 401 OK 80 100 - 80 - 3.6/656=13, 4104/1.8=13, 3530/3.0=11, 485/3.9=11...(28) H GLY 106 + QG GLN 105 OK 63 63 - 100 - 4.3=100 H GLY 106 - HG2 GLN 401 OK 31 96 - 33 - 5.2/3596=5, 4104/1.8=4, 3525/3.9=4, 1227=3...(13) H GLY 106 - HG2 GLN 101 OK 31 96 - 33 - 5.2/3596=5, 4104/1.8=4, 3525/3.9=4, 1227=3...(14) H ALA 102 - QG GLN 405 OK 27 70 - 39 - ~1591=6, ~1223=6, ~496=5, ~1587=4...(11) H ALA 102 - QG GLN 105 OK 27 70 - 39 - ~1591=6, ~1223=6, ~496=5, ~1587=4...(11) H GLY 106 - QG GLN 405 OK 22 63 - 34 - 3.6/460=5, 1226/2.1=4, 493/4.4=4, 4.5/1215=4...(14) Peak 4109 from c13no.peaks (8.50, 2.38, 34.43 ppm; 3.81 A): 2 out of 24 assignments used, quality = 0.97: H GLN 101 + HG2 GLN 101 OK 84 100 - 84 - 4.9=47, 2.9/656=14, 4.1/437=11, ~4089=10...(23) H GLN 101 + HG2 GLN 401 OK 79 100 - 79 - 2.9/656=12, 4105/1.8=9, 471/3.9=9, ~4089=9...(37) H LEU 89 - HG2 GLN 401 OK 17 99 - 17 - 4105/1.8=2, 471/3.9=2, 3531/3.0=2, 3535/3.0=1...(6) H LEU 68 - HG2 GLN 401 OK 16 97 - 17 - 974/3.0=2, 4105/1.8=2, 3535/3.0=1, 3524/3.9=1 H LEU 89 - HG2 GLN 101 OK 16 99 - 16 - 4105/1.8=2, 471/3.9=2, 3531/2.9=1, 3535/2.9=1...(6) H LEU 68 - HG2 GLN 101 OK 15 97 - 16 - 974/2.9=2, 4105/1.8=2, 3535/2.9=1, 3524/3.9=1 H GLN 59 - HG2 GLN 401 OK 13 96 - 14 - 481/3.5=2, 4105/1.8=2 H ALA 116 - HG2 GLN 401 OK 13 100 - 13 - 4105/1.8=2, 974/3.0=1, 481/3.5=1 H GLN 59 - HG2 GLN 101 OK 13 96 - 13 - 481/3.4=2, 4105/1.8=1 H ALA 116 - HG2 GLN 101 OK 12 100 - 12 - 4105/1.8=1, 974/2.9=1, 481/3.4=1 H GLN 101 - QG GLN 405 OK 11 70 - 16 - 2.9/656=3, 467/4.4=1, 4.5/4108=1, 5.8/1796=1 H GLN 101 - QG GLN 105 OK 11 70 - 16 - 2.9/656=3, 467/4.3=1, 5.8/1796=1, 4.5/4108=1 H GLY 127 - HG2 GLN 401 lone 6 96 - 6 - H GLY 127 - HG2 GLN 101 lone 5 96 - 5 - H GLN 59 - QG GLN 105 lone 5 63 - 8 - H GLN 59 - QG GLN 405 lone 5 63 - 8 - H LEU 68 - QG GLN 405 lone 3 65 - 4 - H LEU 68 - QG GLN 105 lone 3 65 - 4 - H ALA 116 - QG GLN 405 lone 2 70 - 4 - H ALA 116 - QG GLN 105 lone 2 70 - 3 - H LEU 89 - QG GLN 405 lone 1 69 - 2 - H LEU 89 - QG GLN 105 lone 1 69 - 2 - H GLY 127 - QG GLN 405 lone 1 63 - 1 - H GLY 127 - QG GLN 105 lone 1 63 - 1 - 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): 2 out of 2 assignments used, quality = 0.96: QE TYR 52 + QD TYR 52 OK 93 93 - 100 - 2.2=100 QE TYR 52 + QD TYR 352 OK 38 93 - 41 - 55=14, 229/2.1=4, 3.9/2063=4, ~2063=3...(13) Peak 40 from c13ar.peaks (3.82, 6.82, 132.56 ppm; 3.20 A): 6 out of 30 assignments used, quality = 0.99: HD2 PRO 97 + QD TYR 352 OK 53 100 - 53 - 1.8/241=8, 3423/2.2=7, 3426=6, 5.3/252=5...(17) HD3 PRO 58 + QD TYR 352 OK 52 100 - 53 - 3.6/42=7, 2161=7, 1.8/41=7, 2160/2.2=6...(19) HD3 PRO 58 + QD TYR 52 OK 52 100 - 53 - 3.6/42=7, 2161=7, 1.8/41=7, 2160/2.2=6...(19) HD2 PRO 97 + QD TYR 52 OK 52 100 - 52 - 1.8/241=8, 3423/2.2=7, 3426=6, 5.3/252=5...(16) HA GLU 54 + QD TYR 352 OK 52 97 - 54 - 2183/2.2=12, 2184=8, 3.3/2191=6, 3.0/61=5...(21) HA GLU 54 + QD TYR 52 OK 51 97 - 53 - 2183/2.2=12, 2184=8, 3.3/2191=6, 3.0/61=5...(20) HD3 PRO 98 - QD TYR 52 OK 20 92 - 22 - 5.5/3421=4, 5.5/3426=3, 5.4/3432=2, 8.0/252=2...(9) HD3 PRO 98 - QD TYR 352 OK 20 92 - 22 - 5.5/3421=4, 5.5/3426=3, 5.4/3432=2, 8.0/252=2...(9) HD3 PRO 112 - QD TYR 52 lone 4 93 - 4 - HD3 PRO 112 - QD TYR 352 lone 4 93 - 4 - HA VAL 104 - QD TYR 52 lone 4 76 - 5 - HA VAL 104 - QD TYR 352 lone 4 76 - 5 - HA ARG 66 - QD TYR 352 lone 3 83 - 4 - HA ARG 66 - QD TYR 52 lone 3 83 - 4 - HD2 PRO 40 - QD TYR 352 lone 3 71 - 4 - HD2 PRO 40 - QD TYR 52 lone 3 71 - 4 - HA ARG 48 - QD TYR 352 lone 3 93 - 3 - HA ARG 48 - QD TYR 52 lone 3 93 - 3 - HA GLU 113 - QD TYR 52 lone 3 78 - 4 - HA GLU 113 - QD TYR 352 lone 3 78 - 4 - HD2 PRO 126 - QD TYR 52 lone 2 100 - 2 - HD2 PRO 126 - QD TYR 352 lone 2 100 - 2 - HA3 GLY 110 - QD TYR 52 lone 2 100 - 2 - HA3 GLY 110 - QD TYR 352 lone 2 100 - 2 - HA GLU 81 - QD TYR 352 lone 1 95 - 1 - HA GLU 81 - QD TYR 52 lone 1 95 - 1 - HA LYS 80 - QD TYR 352 lone 1 57 - 1 - HA LYS 80 - QD TYR 52 lone 1 57 - 1 - QA GLY 128 - QD TYR 52 lone 0 87 - 1 - QA GLY 128 - QD TYR 352 lone 0 87 - 1 - Peak 41 from c13ar.peaks (4.10, 6.82, 132.56 ppm; 2.92 A): 4 out of 12 assignments used, quality = 0.94: HA TYR 52 + QD TYR 52 OK 65 100 - 65 - 3.7=47, 3.0/62=9, 3.6/150=6, 2068/2.2=5...(10) HA TYR 52 + QD TYR 352 OK 51 100 - 51 - 2.5/242=8, 3.0/62=8, 2069=7, 90/2.1=6...(17) HD2 PRO 58 + QD TYR 352 OK 41 98 - 41 - 3.6/42=6, 1.8/2161=5, 48/2.2=4, ~2160=4...(15) HD2 PRO 58 + QD TYR 52 OK 40 98 - 41 - 3.6/42=6, 1.8/2161=5, 48/2.2=4, ~2160=4...(16) HA ALA 63 - QD TYR 352 lone 8 100 - 8 - 7.5/244=1, 2.9/63=1, ~57=1 HA ALA 63 - QD TYR 52 lone 8 100 - 8 - 7.5/244=1, 2.9/63=1, ~57=1 HA GLN 64 - QD TYR 352 lone 5 83 - 6 - HA GLU 114 - QD TYR 352 lone 5 95 - 5 - HA GLU 114 - QD TYR 52 lone 5 95 - 5 - HA GLN 64 - QD TYR 52 lone 4 83 - 5 - HA GLU 85 - QD TYR 352 lone 1 65 - 1 - HA GLU 85 - QD TYR 52 lone 1 65 - 1 - Peak 42 from c13ar.peaks (4.62, 6.82, 132.56 ppm; 3.87 A): 4 out of 4 assignments used, quality = 0.82: HA PRO 58 + QD TYR 52 OK 53 96 - 55 - 46/2.2=17, 3.6/2161=9, ~2168=7, ~2173=7...(15) HA PRO 58 + QD TYR 352 OK 53 96 - 55 - 46/2.2=17, 3.6/2161=9, ~2168=7, ~2173=7...(15) HA ARG 78 + QD TYR 352 OK 11 97 - 11 - 46/2.2=2, 274/2.1=2 HA ARG 78 + QD TYR 52 OK 10 97 - 11 - 46/2.2=2, 274/2.1=2 Peak 44 from c13ar.peaks (4.27, 6.82, 132.56 ppm; 3.66 A): 6 out of 10 assignments used, quality = 0.92: HA THR 56 + QD TYR 52 OK 39 95 - 41 - 3.2/248=7, ~1769=6, 47/2.2=6, 4.6/247=5...(14) HA THR 56 + QD TYR 352 OK 38 95 - 41 - 3.2/248=7, 47/2.2=6, ~1769=6, 4.6/247=5...(13) HA ALA 55 + QD TYR 52 OK 37 95 - 39 - 2.1/247=9, 5.3/2184=6, 47/2.2=6, ~235=5...(11) HA ALA 55 + QD TYR 352 OK 36 95 - 38 - 2.1/247=8, 5.3/2184=6, 47/2.2=6, ~235=5...(10) HB THR 56 + QD TYR 52 OK 30 73 - 40 - 2.1/248=9, ~1769=7, ~236=6, 47/2.2=4...(11) HB THR 56 + QD TYR 352 OK 29 73 - 39 - 2.1/248=9, ~1769=7, ~236=6, 47/2.2=4...(11) HA ALA 117 - QD TYR 352 lone 6 71 - 9 - 7.7/250=2, ~1289=2, ~57=1, 47/2.2=1 HA ALA 117 - QD TYR 52 lone 6 71 - 9 - 7.7/250=2, ~1289=1, ~57=1, 47/2.2=1 HA2 GLY 110 - QD TYR 52 lone 1 93 - 1 - HA2 GLY 110 - QD TYR 352 lone 1 93 - 1 - Peak 46 from c13ar.peaks (4.62, 6.54, 118.07 ppm; 3.34 A): 2 out of 6 assignments used, quality = 0.73: HA PRO 58 + QE TYR 352 OK 48 99 - 48 - 42/2.2=11, 2.3/230=7, 3.6/2160=6, 2.3/2173=5...(16) HA PRO 58 + QE TYR 52 OK 48 99 - 48 - 42/2.2=11, 2.3/230=7, 3.6/2160=6, 2.3/2173=5...(16) HA ARG 78 - QE TYR 352 lone 7 90 - 7 - 42/2.2=2 HA ARG 78 - QE TYR 52 lone 7 90 - 7 - 42/2.2=2 HA GLU 125 - QE TYR 52 lone 2 65 - 4 - HA GLU 125 - QE TYR 352 lone 2 65 - 4 - Peak 47 from c13ar.peaks (4.27, 6.54, 118.07 ppm; 3.73 A): 6 out of 10 assignments used, quality = 0.95: HA THR 56 + QE TYR 52 OK 43 95 - 46 - 3.2/1769=10, 3.6/400=8, 44/2.2=6, 4.6/235=5...(14) HA ALA 55 + QE TYR 52 OK 43 95 - 46 - 2.1/235=9, 5.3/2183=7, 4.8/2193=6, ~247=6...(11) HA ALA 55 + QE TYR 352 OK 43 95 - 46 - 2.1/235=9, 5.3/2183=7, 4.8/2193=6, 44/2.2=6...(11) HA THR 56 + QE TYR 352 OK 43 95 - 45 - 3.2/1769=9, 3.6/400=8, 44/2.2=6, 4.6/235=5...(14) HB THR 56 + QE TYR 52 OK 30 73 - 40 - 2.1/1769=11, 4.3/400=7, ~248=6, 44/2.2=5...(11) HB THR 56 + QE TYR 352 OK 29 73 - 40 - 2.1/1769=11, 4.3/400=7, ~248=6, 44/2.2=4...(10) HA ALA 117 - QE TYR 52 poor 8 71 - 12 - 7.7/3974=3, 7.7/3975=3, 2.9/57=3 HA ALA 117 - QE TYR 352 poor 8 71 - 11 - 7.7/3974=3, 7.7/3975=3, 2.9/57=3, 44/2.2=1 HA2 GLY 110 - QE TYR 52 lone 1 93 - 1 - HA2 GLY 110 - QE TYR 352 lone 1 93 - 1 - Peak 48 from c13ar.peaks (4.11, 6.54, 118.07 ppm; 3.48 A): 4 out of 16 assignments used, quality = 0.97: HA TYR 52 + QE TYR 352 OK 61 100 - 62 - 2069/2.2=11, 2.5/229=10, 3.7/55=8, 2068=7...(18) HA TYR 52 + QE TYR 52 OK 60 100 - 60 - 5.7=23, 2.5/229=13, 41/2.2=11, ~62=7...(14) HD2 PRO 58 + QE TYR 352 OK 53 92 - 58 - 3.6/46=10, 1.8/2160=7, ~2161=7, 41/2.2=7...(15) HD2 PRO 58 + QE TYR 52 OK 53 92 - 58 - 3.6/46=10, 1.8/2160=7, ~2161=7, 41/2.2=7...(15) HA ALA 63 - QE TYR 352 OK 11 100 - 11 - 2.9/57=3, 7.5/1664=2, 41/2.2=1, ~63=1 HA ALA 63 - QE TYR 52 OK 11 100 - 11 - 2.9/57=3, 7.5/1664=2, 41/2.2=1, ~63=1 HA GLU 114 - QE TYR 352 poor 9 85 - 10 - 4.2/2190=1, 2068=1 HA GLU 114 - QE TYR 52 poor 9 85 - 10 - 4.2/2190=1, 2068=1 HA GLN 64 - QE TYR 352 lone 8 93 - 8 - 5.8/58=1, 2069/2.2=1, 2068=1, 6.4/57=1 HA GLN 64 - QE TYR 52 lone 8 93 - 8 - 5.8/58=1, 2069/2.2=1, 6.4/57=1, 2068=1 HA ALA 102 - QE TYR 352 lone 6 68 - 8 - 3.6/56=2, 2.1/235=2, ~247=1 HA ALA 102 - QE TYR 52 lone 6 68 - 8 - 3.6/56=2, 2.1/235=2, ~247=1 HA ARG 74 - QE TYR 352 lone 3 68 - 4 - HA ARG 74 - QE TYR 52 lone 3 68 - 4 - HD2 PRO 112 - QE TYR 52 lone 2 65 - 3 - HD2 PRO 112 - QE TYR 352 lone 2 65 - 3 - Peak 49 from c13ar.peaks (3.83, 6.54, 118.07 ppm; 3.07 A): 5 out of 28 assignments used, quality = 0.96: HA GLU 54 + QE TYR 352 OK 50 99 - 50 - 2183=14, 2184/2.2=7, 3.3/2190=7, 2.5/2193=6...(15) HA GLU 54 + QE TYR 52 OK 48 99 - 49 - 2183=14, 2184/2.2=7, 3.3/2190=7, 2.5/2193=6...(14) HD2 PRO 97 + QE TYR 352 OK 47 99 - 48 - 3426/2.2=7, 3423=6, 2.3/3429=6, ~3421=5...(16) HD2 PRO 97 + QE TYR 52 OK 47 99 - 48 - 3426/2.2=6, 3423=6, 2.3/3429=6, ~3421=5...(16) HD3 PRO 58 + QE TYR 352 OK 45 97 - 46 - 3.6/46=8, 2161/2.2=7, 3.0/230=5, 1.8/48=5...(13) HD3 PRO 58 - QE TYR 52 OK 44 97 - 46 - 3.6/46=8, 2161/2.2=7, 3.0/230=5, 1.8/48=5...(13) HD3 PRO 98 - QE TYR 52 OK 21 97 - 22 - 5.4/3429=3, 5.5/3423=3, 5.5/3420=3, 3.8/232=2...(10) HD3 PRO 98 - QE TYR 352 OK 21 97 - 22 - 5.4/3429=3, 5.5/3423=3, 5.5/3420=3, 3.8/232=2...(10) HD3 PRO 112 - QE TYR 52 lone 4 85 - 4 - HD3 PRO 112 - QE TYR 352 lone 4 85 - 4 - HA VAL 104 - QE TYR 352 lone 4 63 - 6 - HA VAL 104 - QE TYR 52 lone 4 63 - 6 - HA ARG 48 - QE TYR 352 lone 3 98 - 3 - HA ARG 48 - QE TYR 52 lone 3 98 - 3 - HD2 PRO 126 - QE TYR 52 lone 3 100 - 3 - HD2 PRO 126 - QE TYR 352 lone 3 100 - 3 - HD2 PRO 40 - QE TYR 352 lone 3 83 - 3 - HD2 PRO 40 - QE TYR 52 lone 3 83 - 3 - HA GLU 113 - QE TYR 352 lone 3 65 - 4 - HA GLU 113 - QE TYR 52 lone 3 65 - 4 - HA ARG 66 - QE TYR 352 lone 3 71 - 4 - HA ARG 66 - QE TYR 52 lone 3 71 - 4 - HA3 GLY 110 - QE TYR 52 lone 2 99 - 2 - HA3 GLY 110 - QE TYR 352 lone 2 99 - 2 - HA GLU 81 - QE TYR 52 lone 1 99 - 1 - HA GLU 81 - QE TYR 352 lone 1 99 - 1 - QA GLY 128 - QE TYR 52 lone 0 95 - 0 - QA GLY 128 - QE TYR 352 lone 0 95 - 0 - Peak 50 from c13ar.peaks (4.91, 7.18, 126.87 ppm; 3.10 A): 2 out of 4 assignments used, quality = 0.57: HA TRP 72 + HD1 TRP 72 OK 40 85 - 47 - 4.5=34, 3.0/220=7, 3.6/316=5, 6.6/227=3...(8) HA TRP 72 + HD1 TRP 372 OK 29 85 - 34 - 3.0/219=6, 231/3.9=5, 228/3.9=5, 3.0/220=5...(13) HA ASP 37 - HD1 TRP 372 lone 0 65 - 1 - HA ASP 37 - HD1 TRP 72 lone 0 65 - 1 - Peak 51 from c13ar.peaks (4.70, 7.18, 126.87 ppm; 3.61 A): 0 out of 4 assignments used, low quality = 0.41: HA PRO 40 - HD1 TRP 372 OK 24 99 - 24 - 2.2/1567=9, 3.8/221=3, 3.8/222=3, 5.3/52=3...(8) HA PRO 40 - HD1 TRP 72 OK 23 99 - 23 - 2.2/1567=8, 3.8/221=3, 3.8/222=3, 5.3/52=3...(8) HA HIS 51 - HD1 TRP 372 lone 2 76 - 3 - HA HIS 51 - HD1 TRP 72 lone 2 76 - 3 - Peak 52 from c13ar.peaks (4.47, 7.18, 126.87 ppm; 4.56 A): 4 out of 12 assignments used, quality = 0.78: HA GLU 41 + HD1 TRP 372 OK 33 99 - 34 - 5.3/51=11, 4.8/1567=9, 7.5/223=4, 6.0/222=3...(9) HA GLU 41 + HD1 TRP 72 OK 33 99 - 33 - 5.3/51=11, 4.8/1567=8, 7.5/1651=4, 6.0/222=3...(9) HA LEU 87 + HD1 TRP 372 OK 31 76 - 40 - 6.0/225=9, 6.0/224=4, 121/5.0=4, 3.0/363=4...(17) HA LEU 87 + HD1 TRP 72 OK 31 76 - 40 - 6.0/225=9, 6.0/224=4, 121/5.0=4, 3.0/363=4...(17) HA ALA 95 - HD1 TRP 372 lone 6 71 - 8 - 2.1/223=2, ~258=1 HA ALA 95 - HD1 TRP 72 lone 5 71 - 8 - 2.1/223=2 HA PRO 109 - HD1 TRP 372 lone 3 97 - 3 - HA PRO 109 - HD1 TRP 72 lone 3 97 - 3 - HA SER 79 - HD1 TRP 372 lone 1 65 - 2 - HA SER 79 - HD1 TRP 72 lone 1 65 - 2 - HB2 SER 79 - HD1 TRP 372 lone 1 65 - 1 - HB2 SER 79 - HD1 TRP 72 lone 1 65 - 1 - Peak 53 from c13ar.peaks (4.04, 7.18, 126.87 ppm; 4.70 A): 9 out of 12 assignments used, quality = 0.93: HA ALA 43 + HD1 TRP 372 OK 41 100 - 42 - 2.1/223=16, 3.6/54=14, ~258=5, 6.1/226=4...(8) HA ALA 43 + HD1 TRP 72 OK 40 100 - 41 - 2.1/223=15, 3.6/54=13, ~258=4, 6.1/226=4...(8) HA ALA 42 + HD1 TRP 372 OK 29 90 - 32 - 5.0/223=9, 6.4/54=7, 5.4/52=5, 7.6/1567=4...(8) HA ALA 42 + HD1 TRP 72 OK 28 90 - 31 - 5.0/223=9, 6.4/54=7, 5.4/52=5, 7.6/1567=4...(8) HA3 GLY 39 + HD1 TRP 372 OK 27 85 - 32 - 4.8/51=13, 5.5/1567=8, 5.6/222=4, 5.6/221=3...(7) HA3 GLY 39 + HD1 TRP 72 OK 26 85 - 31 - 4.8/51=13, 5.5/1567=8, 5.6/222=4, 5.6/221=3...(6) HA GLU 90 + HD1 TRP 72 OK 11 99 - 11 - 3.6/104=7 HA GLU 90 + HD1 TRP 372 OK 11 99 - 11 - 3.6/104=7 HA LEU 68 + HD1 TRP 372 OK 11 73 - 15 - 4.9/2537=7, 2516/8.7=2, 139/5.0=1, ~256=1 HA LEU 68 - HD1 TRP 72 poor 9 73 - 13 - 4.9/2537=7, 139/5.0=1, ~256=1 HA LEU 96 - HD1 TRP 372 poor 8 76 - 11 - 3343/3.9=2, 4.6/223=1, 5.7/221=1, 3.0/224=1 HA LEU 96 - HD1 TRP 72 poor 8 76 - 11 - 3343/3.8=2, 4.6/223=1, 5.7/221=1 Peak 54 from c13ar.peaks (8.44, 7.18, 126.87 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.55: H ARG 44 + HD1 TRP 372 OK 33 87 - 38 - 3.5/223=11, 647=8, 4.0/226=5, 2.9/1842=5...(11) H ARG 44 + HD1 TRP 72 OK 32 87 - 37 - 3.5/223=11, 647=7, 4.0/226=5, 2.9/1842=4...(11) H GLU 54 - HD1 TRP 372 lone 5 99 - 5 - 647=1 H GLU 54 - HD1 TRP 72 lone 5 99 - 5 - 647=1 H GLU 53 - HD1 TRP 372 lone 3 100 - 3 - H GLU 53 - HD1 TRP 72 lone 3 100 - 3 - Peak 55 from c13ar.peaks (6.82, 6.54, 118.07 ppm; 2.40 A): 1 out of 2 assignments used, quality = 1.00: QD TYR 52 + QE TYR 52 OK 100 100 - 100 - 2.2=100 QD TYR 52 - QE TYR 352 OK 41 100 - 41 - 39=13, 2.1/229=5, 2063/3.9=4, ~2063=3...(10) Peak 56 from c13ar.peaks (7.34, 6.54, 118.07 ppm; 4.14 A): 4 out of 10 assignments used, quality = 0.51: H ILE 100 + QE TYR 352 OK 21 81 - 26 - 4.9/3485=10, 4.0/237=3, 4.5/234=2, 4.0/232=1...(6) H ILE 100 + QE TYR 52 OK 21 81 - 26 - 4.9/3485=10, 4.0/237=3, 4.5/234=2, 4.0/232=1...(6) H ARG 103 + QE TYR 52 OK 11 90 - 12 - 3.7/235=2, 4.0/233=1 H ARG 103 + QE TYR 352 OK 11 90 - 12 - 3.7/235=2, 4.0/233=1 H TRP 72 - QE TYR 352 lone 10 100 - 10 - 1705/235=2 H TRP 72 - QE TYR 52 lone 10 100 - 10 - 1705/235=1 QE PHE 47 - QE TYR 352 lone 4 63 - 6 - 310/3.9=2 QE PHE 47 - QE TYR 52 lone 4 63 - 6 - 310/3.9=2 HZ2 TRP 72 - QE TYR 52 lone 2 73 - 3 - HZ2 TRP 72 - QE TYR 352 lone 2 73 - 3 - Peak 57 from c13ar.peaks (7.75, 6.54, 118.07 ppm; 4.20 A): 6 out of 10 assignments used, quality = 0.74: H HIS 51 + QE TYR 52 OK 27 81 - 34 - 8.6=12, 6.2/229=6, 5.9/2068=6, 63/2.2=4...(6) H HIS 51 + QE TYR 352 OK 26 81 - 32 - 6.2/2064=6, 5.9/2068=5, 6.5/55=4, 63/2.2=4...(10) H ALA 63 + QE TYR 352 OK 18 87 - 21 - 6.0/1664=6, 7.7/871=4, 178/871=2, 63/2.2=2 H ALA 63 + QE TYR 52 OK 18 87 - 21 - 6.0/1664=6, 7.7/871=4, 178/871=2, 63/2.2=2 H ALA 117 + QE TYR 352 OK 14 93 - 15 - 1289/3.9=3, 2.9/47=1 H ALA 117 + QE TYR 52 OK 14 93 - 15 - 1289/3.9=2, 2.9/47=1 H GLY 94 - QE TYR 352 poor 7 60 - 11 - 7.7/140=4, 5.8/234=3 H GLY 94 - QE TYR 52 poor 7 60 - 11 - 7.7/140=4, 5.8/234=3 H GLU 90 - QE TYR 352 lone 4 100 - 4 - H GLU 90 - QE TYR 52 lone 4 100 - 3 - Peak 58 from c13ar.peaks (7.65, 6.54, 118.07 ppm; 4.50 A): 4 out of 8 assignments used, quality = 0.49: H LEU 122 + QE TYR 52 OK 18 100 - 18 - 7.9/4040=4, 8.8/3974=3, 8.8/3975=3, 1328/3975=2 H LEU 122 + QE TYR 352 OK 18 100 - 18 - 7.9/4040=4, 8.8/3974=3, 8.8/3975=3, 1328/3975=2 HE21 GLN 64 + QE TYR 352 OK 12 100 - 12 - 1772/1769=2, 1772/1769=2 HE21 GLN 64 + QE TYR 52 OK 12 100 - 12 - 1772/1769=2, 1772/1769=2 HE21 GLN 101 - QE TYR 352 poor 9 63 - 14 - 8.4/3485=4, 1202/240=1, 1202/3346=1, 3.4/232=1...(6) HE21 GLN 101 - QE TYR 52 poor 9 63 - 14 - 8.4/3485=4, 1202/240=1, 1202/3346=1, 3.4/232=1...(6) H PHE 47 - QE TYR 352 lone 7 100 - 7 - 676/3.9=1 H PHE 47 - QE TYR 52 lone 7 100 - 7 - 676/3.9=1 Peak 59 from c13ar.peaks (8.46, 6.54, 118.07 ppm; 4.04 A): 4 out of 6 assignments used, quality = 0.98: H GLU 53 + QE TYR 52 OK 67 99 - 68 - 6.6=23, 150/2.2=17, 4.0/229=11, 3.6/2068=9...(15) H GLU 53 + QE TYR 352 OK 60 99 - 61 - 150/2.2=14, 4.0/2064=9, 3.6/2068=8, 4.6/55=8...(14) H GLU 54 + QE TYR 52 OK 59 87 - 68 - 3.0/2183=16, 8.2=12, 3.2/2193=10, 61/2.2=9...(16) H GLU 54 + QE TYR 352 OK 56 87 - 64 - 3.0/2183=16, 3.2/2193=11, 4.4/2190=9, 61/2.2=8...(14) H ARG 44 - QE TYR 352 lone 3 57 - 5 - 3.5/234=1 H ARG 44 - QE TYR 52 lone 3 57 - 5 - 3.5/234=1 Peak 60 from c13ar.peaks (7.30, 6.82, 132.56 ppm; 3.46 A): 2 out of 2 assignments used, quality = 0.54: QE PHE 50 + QD TYR 352 OK 33 93 - 36 - 262/2.1=10, 2071/3.7=6, 797/4.6=5, 74/8.3=2...(13) QE PHE 50 + QD TYR 52 OK 30 93 - 33 - 262/2.1=10, 2071/3.7=6, 797/4.6=5, 1667/1665=2...(11) Peak 61 from c13ar.peaks (8.46, 6.82, 132.56 ppm; 3.55 A): 4 out of 6 assignments used, quality = 0.97: H GLU 53 + QD TYR 52 OK 70 99 - 70 - 4.6=45, 799/3.7=10, 4.6/62=8, 59/2.2=7...(15) H GLU 53 + QD TYR 352 OK 59 99 - 60 - 150=11, 4.0/2063=9, 800/2.1=7, 3.6/2069=7...(18) H GLU 54 + QD TYR 52 OK 56 87 - 64 - 6.4=17, 3.0/2184=10, 4.5/150=8, 4.4/2088=7...(19) H GLU 54 + QD TYR 352 OK 50 87 - 57 - 3.0/2184=9, 4.4/2088=7, ~2183=7, 4.5/150=6...(19) H ARG 44 - QD TYR 352 lone 3 57 - 4 - 3.5/246=2 H ARG 44 - QD TYR 52 lone 3 57 - 4 - 3.5/246=2 Peak 62 from c13ar.peaks (8.31, 6.82, 132.56 ppm; 3.71 A): 2 out of 4 assignments used, quality = 0.90: H TYR 52 + QD TYR 52 OK 72 89 - 81 - 4.6=54, 791/2.1=17, 3.0/41=10, 4.6/150=8...(20) H TYR 52 + QD TYR 352 OK 63 89 - 71 - 149=13, 2066/2.1=13, 3.4/2063=11, 3.0/2069=9...(23) H GLN 71 - QD TYR 352 lone 3 100 - 3 - H GLN 71 - QD TYR 52 lone 3 100 - 3 - Peak 63 from c13ar.peaks (7.72, 6.82, 132.56 ppm; 4.34 A): 4 out of 8 assignments used, quality = 0.97: H HIS 51 + QD TYR 52 OK 66 100 - 66 - 6.5=30, 4.6/62=13, 6.4/60=7, 782/6.9=7...(17) H HIS 51 + QD TYR 352 OK 57 100 - 57 - 4.6/62=11, 6.4/60=8, 6.2/2063=7, 5.9/2069=6...(18) H THR 56 + QD TYR 52 OK 53 99 - 54 - 3.6/247=9, 4.0/248=9, 3.0/44=6, 6.9/2184=6...(17) H THR 56 + QD TYR 352 OK 52 99 - 53 - 3.6/247=9, 4.0/248=8, 3.0/44=6, 6.9/2184=6...(17) H ALA 63 - QD TYR 352 OK 28 100 - 28 - 6.0/1665=7, 57/2.2=3, 7.7/870=2, 148/4.5=2...(8) H ALA 63 - QD TYR 52 OK 28 100 - 28 - 6.0/1665=7, 57/2.2=3, 7.7/870=2, 148/4.6=2...(8) H GLU 90 - QD TYR 352 lone 3 73 - 4 - H GLU 90 - QD TYR 52 lone 3 73 - 4 - Peak 64 from c13ar.peaks (4.25, 8.16, 137.22 ppm; 4.36 A): 2 out of 10 assignments used, quality = 0.45: HA GLU 53 + HE1 HIS 51 OK 26 78 - 33 - 3.3/258=13, 3.0/260=8, 3.0/259=6, 67/4.2=4...(7) HA GLU 53 + HE1 HIS 351 OK 26 78 - 33 - 3.3/258=13, 3.0/260=8, 3.0/259=6, 67/4.2=4...(7) HA ALA 55 - HE1 HIS 351 poor 10 73 - 13 - 4.8/259=3, 8.5/258=3, 7.7/260=2, 5.3/255=2 HA ALA 55 - HE1 HIS 51 poor 9 73 - 13 - 4.8/259=3, 8.5/258=3, 7.7/260=2, 5.3/255=2 HA THR 56 - HE1 HIS 351 lone 8 100 - 8 - 7.8/259=1, 67/4.2=1, 3.2/1774=1 HA THR 56 - HE1 HIS 51 lone 8 100 - 8 - 7.8/259=1, 67/4.2=1, 3.2/1774=1 HA ALA 117 - HE1 HIS 51 lone 3 93 - 3 - 67/4.2=2 HA ALA 117 - HE1 HIS 351 lone 3 93 - 3 - 67/4.2=2 HA2 GLY 110 - HE1 HIS 351 lone 1 71 - 1 - HA2 GLY 110 - HE1 HIS 51 lone 1 71 - 1 - Peak 65 from c13ar.peaks (8.37, 7.04, 120.66 ppm; 4.15 A): 0 out of 6 assignments used, low quality = 0.00: H ASP 120 - HD2 HIS 51 lone 7 81 - 8 - 4.3/3977=2, 4.6/582=2, 4.3/3973=2 H ASP 120 - HD2 HIS 351 lone 7 81 - 8 - 4.3/3977=2, 4.6/582=2, 4.3/3973=2 H ARG 48 - HD2 HIS 51 lone 2 100 - 2 - H ARG 48 - HD2 HIS 351 lone 2 100 - 2 - H ARG 74 - HD2 HIS 351 lone 1 83 - 2 - H ARG 74 - HD2 HIS 51 lone 1 83 - 1 - Peak 66 from c13ar.peaks (8.21, 7.04, 120.66 ppm; 4.55 A): 0 out of 0 assignments used, low quality = 0.00: Peak 67 from c13ar.peaks (4.24, 7.04, 120.66 ppm; 4.07 A): 0 out of 14 assignments used, low quality = 0.30: HA GLU 53 - HD2 HIS 51 OK 17 100 - 17 - 3.3/2089=6, 64/4.2=4, 6.4/152=3, 5.4/69=2 HA GLU 53 - HD2 HIS 351 OK 16 100 - 16 - 3.3/2089=7, 64/4.2=4, 6.4/152=2, 5.4/69=2 HA ALA 117 - HD2 HIS 51 lone 7 100 - 7 - 4.3/1657=1 HA ALA 117 - HD2 HIS 351 lone 7 100 - 7 - 4.3/1657=1 HA GLU 60 - HD2 HIS 351 lone 5 93 - 6 - 3.6/869=1, 5.0/1666=1 HA GLU 60 - HD2 HIS 51 lone 5 93 - 5 - 3.6/869=1, 5.0/1666=1 HA THR 56 - HD2 HIS 351 lone 5 90 - 5 - 3.0/320=2, 64/4.2=1 HA THR 56 - HD2 HIS 51 lone 5 90 - 5 - 3.0/320=2, 64/4.2=1 HA2 GLY 39 - HD2 HIS 351 lone 2 68 - 2 - 1499/4.6=2 HA2 GLY 39 - HD2 HIS 51 lone 2 68 - 2 - 1499/4.8=2 HA GLU 67 - HD2 HIS 351 lone 2 71 - 2 - HA GLU 67 - HD2 HIS 51 lone 2 71 - 2 - HA3 GLY 57 - HD2 HIS 351 lone 1 60 - 2 - HA3 GLY 57 - HD2 HIS 51 lone 1 60 - 2 - Peak 69 from c13ar.peaks (4.13, 7.04, 120.66 ppm; 4.28 A): 6 out of 16 assignments used, quality = 0.83: HA PHE 50 + HD2 HIS 51 OK 42 96 - 44 - 7.7=17, 3.6/320=10, 2041/4.0=6, 2038/4.0=6...(8) HA PHE 50 + HD2 HIS 351 OK 40 96 - 42 - 3.6/320=8, 2041/3.9=6, 2038/3.9=6, 2028=5...(15) HA TYR 52 + HD2 HIS 51 OK 22 63 - 34 - 8.1=15, 3.0/152=7, 5.9/320=6, 5.4/67=4 HA TYR 52 + HD2 HIS 351 OK 19 63 - 30 - 3.0/152=5, 5.9/320=5, 5.4/67=4, 6.2/2089=3...(10) HA GLN 64 + HD2 HIS 351 OK 13 98 - 13 - 2041/3.9=2, 2038/3.9=2, 6.4/320=1 HA GLN 64 + HD2 HIS 51 OK 12 98 - 12 - 2041/4.0=2, 2038/4.0=2, 6.4/320=1 HA ALA 63 - HD2 HIS 351 lone 5 63 - 9 - 2.9/320=3 HA ARG 74 - HD2 HIS 351 lone 5 100 - 5 - 3.0/65=2 HA ALA 63 - HD2 HIS 51 lone 5 63 - 8 - 2.9/320=3 HA ARG 74 - HD2 HIS 51 lone 5 100 - 5 - 3.0/65=2 HA ALA 102 - HD2 HIS 351 lone 4 100 - 4 - HA ALA 102 - HD2 HIS 51 lone 3 100 - 3 - HA GLU 99 - HD2 HIS 351 lone 3 78 - 4 - HD2 PRO 112 - HD2 HIS 351 lone 3 100 - 3 - HA GLU 99 - HD2 HIS 51 lone 3 78 - 4 - HD2 PRO 112 - HD2 HIS 51 lone 2 100 - 2 - Peak 70 from c13ar.peaks (7.03, 7.29, 130.75 ppm; 2.85 A): 2 out of 6 assignments used, quality = 0.99: QD PHE 50 + QE PHE 50 OK 99 99 - 100 - 2.2=100 QD PHE 50 + QE PHE 350 OK 48 99 - 49 - 74=14, 2.5/2020=5, 2.5/2023=5, ~74=4...(15) HD2 HIS 51 - QE PHE 350 OK 12 100 - 12 - 8.1/74=2, 8.1/60=2, 5.8/76=1, 320/6.3=1 HD2 HIS 51 - QE PHE 50 lone 8 100 - 8 - 5.8/76=2, 8.1/60=1, 69/5.6=1 QE PHE 92 - QE PHE 350 lone 5 89 - 5 - QE PHE 92 - QE PHE 50 lone 5 89 - 5 - Peak 71 from c13ar.peaks (4.32, 7.29, 130.75 ppm; 3.61 A): 2 out of 14 assignments used, quality = 0.58: HA ALA 61 + QE PHE 350 OK 36 100 - 36 - 2258=13, 2.1/1667=10, ~277=5, ~1666=4...(6) HA ALA 61 + QE PHE 50 OK 36 100 - 36 - 2258=13, 2.1/1667=10, ~277=4, ~1666=4...(6) HA GLN 107 - QE PHE 50 lone 6 97 - 6 - 2258=2, 2.5/264=1, 5.4/3663=1 HA GLN 107 - QE PHE 350 lone 6 97 - 6 - 2258=2, 2.5/264=1, 5.4/3663=1 HA ARG 108 - QE PHE 50 lone 6 100 - 6 - 3663=3 HA ARG 108 - QE PHE 350 lone 6 100 - 6 - 3663=3 HB THR 56 - QE PHE 350 lone 4 65 - 6 - 5.8/268=3 HB THR 56 - QE PHE 50 lone 4 65 - 5 - 5.8/268=2 HB2 SER 111 - QE PHE 350 lone 3 99 - 3 - HB2 SER 111 - QE PHE 50 lone 3 99 - 3 - HA LEU 122 - QE PHE 50 lone 1 99 - 1 - HA LEU 122 - QE PHE 350 lone 1 99 - 1 - HA ARG 123 - QE PHE 50 lone 1 98 - 1 - HA ARG 123 - QE PHE 350 lone 1 98 - 1 - Peak 72 from c13ar.peaks (4.12, 7.29, 130.75 ppm; 3.66 A): 6 out of 16 assignments used, quality = 0.95: HA PHE 50 + QE PHE 350 OK 51 87 - 58 - 81/2.2=9, 3.7/74=9, 3.0/2020=8, 3.0/2023=8...(18) HA PHE 50 + QE PHE 50 OK 49 87 - 57 - 5.6=27, 81/2.2=10, 3.0/261=9, 3.0/263=9...(12) HA TYR 52 + QE PHE 350 OK 37 78 - 47 - 3.7/60=12, 2.5/262=11, 2071=9, 3.6/797=8...(12) HA TYR 52 + QE PHE 50 OK 35 78 - 44 - 3.7/60=11, 2.5/262=11, 2071=9, 3.6/797=7...(10) HA GLN 64 + QE PHE 350 OK 29 100 - 29 - 3.0/264=4, 2071=4, 6.1/272=3, 6.1/271=3...(12) HA GLN 64 + QE PHE 50 OK 29 100 - 29 - 3.0/264=4, 2071=4, 6.1/272=3, 6.1/271=3...(11) HA ALA 63 - QE PHE 350 OK 13 78 - 17 - 2.9/76=3, 5.4/2071=2, 7.9/2258=2, 5.9/264=2...(10) HA ALA 63 - QE PHE 50 OK 13 78 - 17 - 2.9/76=3, 5.4/2071=2, 7.9/2258=2, 5.9/264=2...(10) HA ALA 102 - QE PHE 350 OK 11 98 - 11 - 2.1/268=4, 2.9/78=2 HA ALA 102 - QE PHE 50 OK 10 98 - 10 - 2.1/268=3, 2.9/78=2 HD2 PRO 112 - QE PHE 350 lone 7 97 - 8 - 3.0/266=1 HD2 PRO 112 - QE PHE 50 lone 7 97 - 7 - 3.0/266=1 HA ARG 74 - QE PHE 350 lone 6 98 - 7 - 6.4/269=1 HA ARG 74 - QE PHE 50 lone 6 98 - 6 - 6.4/269=1 HA GLU 99 - QE PHE 350 lone 3 63 - 4 - HA GLU 99 - QE PHE 50 lone 3 63 - 4 - Peak 74 from c13ar.peaks (7.30, 7.02, 132.31 ppm; 2.60 A): 1 out of 2 assignments used, quality = 0.98: QE PHE 50 + QD PHE 50 OK 98 98 - 100 - 2.2=100 QE PHE 50 - QD PHE 350 OK 41 98 - 41 - 70=10, 263/2.4=4, 2023/2.4=3, 4.4/274=3...(14) Peak 75 from c13ar.peaks (7.71, 7.02, 132.31 ppm; 3.77 A): 3 out of 6 assignments used, quality = 0.92: H HIS 51 + QD PHE 50 OK 76 95 - 80 - 4.4=65, 796/3.7=12, 781/2.5=9, 140/4.6=7...(13) H HIS 51 + QD PHE 350 OK 59 95 - 62 - 142=10, 3.6/81=8, 796/3.7=8, 785/2.4=7...(19) H ALA 63 + QD PHE 350 OK 23 90 - 25 - 6.0/277=3, 4.6/80=2, 4.8/2302=2, 4.8/2309=2...(11) H ALA 63 - QD PHE 50 OK 23 90 - 25 - 6.0/277=3, 4.6/80=2, 4.8/2302=2, 4.8/2309=2...(11) H THR 56 - QD PHE 50 OK 12 100 - 12 - 4.6/79=3 H THR 56 - QD PHE 350 OK 12 100 - 12 - 4.6/79=3, 2024/2.4=1 Peak 76 from c13ar.peaks (7.75, 7.29, 130.75 ppm; 4.38 A): 4 out of 10 assignments used, quality = 0.87: H HIS 51 + QE PHE 50 OK 56 81 - 70 - 6.4=32, 142/2.2=10, 4.6/261=10, 4.6/263=9...(15) H HIS 51 + QE PHE 350 OK 52 81 - 64 - 4.4/74=10, 4.6/2023=9, 4.6/2020=9, 142/2.2=8...(17) H ALA 63 + QE PHE 50 OK 23 87 - 27 - 6.0/1667=5, 6.7/2258=5, 4.6/78=4, 6.4/2071=2...(8) H ALA 63 + QE PHE 350 OK 23 87 - 27 - 6.0/1667=5, 6.7/2258=5, 4.6/78=4, 6.4/2071=2...(8) H GLU 90 - QE PHE 50 lone 8 100 - 8 - 4.6/77=1 H GLU 90 - QE PHE 350 lone 8 100 - 8 - 4.6/77=1 H GLY 94 - QE PHE 350 poor 7 60 - 12 - 5.8/1723=8, 1725/1723=1, 6.9/84=1 H GLY 94 - QE PHE 50 poor 7 60 - 12 - 5.8/1723=8, 1725/1723=1, 6.9/84=1 H ALA 117 - QE PHE 350 lone 5 93 - 6 - 4.6/77=1 H ALA 117 - QE PHE 50 lone 5 93 - 6 - 4.6/77=1 Peak 77 from c13ar.peaks (8.51, 7.29, 130.75 ppm; 4.45 A): 4 out of 12 assignments used, quality = 0.49: H LEU 68 + QE PHE 350 OK 20 99 - 20 - 4.8/269=8, 4.8/270=4, 4.0/265=4, 4.0/265=1 H LEU 68 + QE PHE 50 OK 19 99 - 20 - 4.8/269=8, 4.8/270=4, 4.0/265=4, 4.0/265=1 H GLN 59 + QE PHE 350 OK 11 90 - 13 - 7.6/1667=3, 8.8/2258=2, ~83=2, 2.9/84=2 H GLN 59 + QE PHE 50 OK 11 90 - 13 - 7.6/1667=3, 8.8/2258=2, ~83=2, 2.9/84=2 H GLN 101 - QE PHE 350 lone 7 98 - 7 - 4.5/78=2, 5.8/268=2 H GLN 101 - QE PHE 50 lone 7 98 - 7 - 4.5/78=2, 5.8/268=2 H LEU 89 - QE PHE 350 lone 6 100 - 6 - H LEU 89 - QE PHE 50 lone 6 100 - 6 - H ALA 116 - QE PHE 50 lone 5 100 - 5 - ~1657=1 H ALA 116 - QE PHE 350 lone 5 100 - 5 - ~1657=1 H GLY 127 - QE PHE 350 lone 2 90 - 2 - H GLY 127 - QE PHE 50 lone 2 90 - 2 - Peak 78 from c13ar.peaks (8.10, 7.29, 130.75 ppm; 4.64 A): 6 out of 8 assignments used, quality = 0.66: H LEU 62 + QE PHE 350 OK 21 71 - 30 - 3.6/2258=13, 3.6/1667=11, 4.6/76=3 H LEU 62 + QE PHE 50 OK 21 71 - 30 - 3.6/2258=13, 3.6/1667=11, 4.6/76=3 H LEU 45 + QE PHE 350 OK 16 90 - 18 - 5.0/272=3, 5.8/267=2, 4.5/271=2, 682/4.4=2...(9) H LEU 45 + QE PHE 50 OK 16 90 - 18 - 5.0/272=3, 5.8/267=2, 4.5/271=2, 682/4.4=1...(9) H ALA 102 + QE PHE 350 OK 11 95 - 12 - 2.9/268=5, 4.5/77=2, 2.9/1591=1, 2033/5.6=1 H ALA 102 + QE PHE 50 OK 11 95 - 12 - 2.9/268=4, 4.5/77=2, 2.9/72=1, 2033/5.6=1 H GLY 106 - QE PHE 50 lone 4 63 - 6 - 6.0/2258=1 H GLY 106 - QE PHE 350 lone 4 63 - 6 - 6.0/2258=1 Peak 79 from c13ar.peaks (8.39, 7.02, 132.31 ppm; 4.56 A): 5 out of 6 assignments used, quality = 0.57: H ALA 55 + QD PHE 50 OK 19 99 - 19 - ~268=5, 602/5.9=5, 153/4.4=3, 7.7/2089=2...(6) H ALA 55 + QD PHE 350 OK 19 99 - 19 - ~268=6, 602/6.2=5, 153/4.5=3, 7.7/2089=2...(6) H ARG 48 + QD PHE 350 OK 16 76 - 21 - 138/6.6=4, 4.3/278=3, 1989/8.2=2, 2000/8.2=2...(9) H ARG 48 + QD PHE 50 OK 14 76 - 18 - 138/6.6=5, 4.3/278=3, 1983/8.9=3, 4.6/273=2...(7) H ASP 120 + QD PHE 50 OK 10 100 - 10 - 628/4.6=2, 65/8.1=2, 4.3/283=2, 4.5/275=1 H ASP 120 - QD PHE 350 lone 10 100 - 10 - 628/4.5=2, 4.3/283=2, 4.5/275=1, 65/8.9=1 Peak 80 from c13ar.peaks (8.15, 7.02, 132.31 ppm; 4.61 A): 8 out of 8 assignments used, quality = 0.92: H GLN 64 + QD PHE 350 OK 34 87 - 39 - 6.9/284=5, 6.9/281=5, 4.0/275=4, 2.9/81=4...(15) H GLN 64 + QD PHE 50 OK 33 87 - 39 - 6.9/284=5, 6.9/281=5, 4.0/275=4, 2.9/81=4...(15) HE1 HIS 51 + QD PHE 50 OK 30 97 - 31 - 254/6.1=7, 257/6.4=6, 7.6/75=4, 5.3/2056=4...(9) HE1 HIS 51 + QD PHE 350 OK 29 97 - 30 - 254/6.3=7, 256/7.3=4, 5.3/2052=4, 5.3/2056=4...(10) H LEU 93 + QD PHE 350 OK 25 95 - 27 - 3.6/3240=13, 8.0/1722=2, 6.9/83=1, 4.0/277=1 H LEU 93 + QD PHE 50 OK 25 95 - 26 - 3.6/3240=13, 8.0/1722=2, 6.9/83=1, 4.0/277=1 H LEU 62 + QD PHE 350 OK 19 65 - 29 - 3.6/277=9, 4.6/869=5, 4.4/2302=4, 4.4/2309=3 H LEU 62 + QD PHE 50 OK 19 65 - 29 - 3.6/277=9, 4.6/869=5, 4.4/2302=4, 4.4/2309=3 Peak 81 from c13ar.peaks (4.14, 7.02, 132.31 ppm; 3.14 A): 4 out of 14 assignments used, quality = 0.93: HA PHE 50 + QD PHE 50 OK 75 100 - 75 - 3.7=59, 796/4.4=7, ~2017=4, ~775=4...(13) HA PHE 50 + QD PHE 350 OK 62 100 - 62 - 2028=8, 3.0/274=8, 3.0/273=8, 78/2.4=6...(25) HA GLN 64 + QD PHE 350 OK 17 83 - 21 - 3.0/275=3, 2.9/80=2, 6.1/284=2, 6.1/281=2...(10) HA GLN 64 + QD PHE 50 OK 17 83 - 21 - 3.0/275=3, 2.9/80=2, 6.1/284=2, 6.1/281=2...(10) HA ALA 102 - QD PHE 350 lone 7 99 - 7 - ~268=1 HA ALA 102 - QD PHE 50 lone 6 99 - 6 - ~268=1 HD2 PRO 112 - QD PHE 350 lone 6 99 - 6 - 3.0/277=1 HD2 PRO 112 - QD PHE 50 lone 6 99 - 6 - 3.0/277=1 HA ARG 74 - QD PHE 350 lone 5 99 - 5 - HA ARG 74 - QD PHE 50 lone 5 99 - 5 - HA GLU 99 - QD PHE 350 lone 4 97 - 4 - HA GLU 99 - QD PHE 50 lone 4 97 - 4 - HA PRO 98 - QD PHE 350 lone 2 81 - 2 - HA PRO 98 - QD PHE 50 lone 2 81 - 2 - Peak 82 from c13ar.peaks (4.46, 7.02, 132.31 ppm; 4.38 A): 0 out of 10 assignments used, low quality = 0.00: HA SER 79 - QD PHE 50 lone 4 90 - 4 - 8.2/2771=2 HA SER 79 - QD PHE 350 lone 3 90 - 4 - 8.2/2771=2 HB2 SER 79 - QD PHE 50 lone 3 90 - 4 - 8.8/2771=2 HB2 SER 79 - QD PHE 350 lone 3 90 - 3 - 8.8/2771=2 HA PRO 109 - QD PHE 50 lone 3 100 - 3 - HA PRO 109 - QD PHE 350 lone 3 100 - 3 - HA GLU 41 - QD PHE 50 lone 2 100 - 2 - HA GLU 41 - QD PHE 350 lone 2 100 - 2 - HA PRO 126 - QD PHE 350 lone 1 73 - 2 - HA PRO 126 - QD PHE 50 lone 1 73 - 2 - Peak 83 from c13ar.peaks (3.96, 7.02, 132.31 ppm; 4.01 A): 6 out of 26 assignments used, quality = 0.56: HA GLN 91 + QD PHE 350 OK 14 96 - 15 - 5.4/3240=7, 1408/6.6=2, 1408/7.3=2, 6.9/80=1 HA GLN 91 + QD PHE 50 OK 14 96 - 15 - 5.4/3240=6, 1408/6.4=2, 1408/7.1=2, 6.9/80=1 HA ARG 46 + QD PHE 350 OK 12 76 - 16 - 2.5/277=3, 6.7/79=2, ~266=1, 84/2.2=1...(6) HA ARG 46 + QD PHE 50 OK 12 76 - 16 - 2.5/277=3, 6.7/79=2, ~266=1, 3.3/278=1...(6) HA GLN 59 + QD PHE 350 OK 12 100 - 12 - 7.2/277=2, 6.8/869=2, ~77=2 HA GLN 59 + QD PHE 50 OK 12 100 - 12 - 7.2/277=2, 6.8/869=2, ~77=2 HA PRO 112 - QD PHE 350 lone 7 78 - 9 - 2.3/277=2, ~266=1 HA PRO 112 - QD PHE 50 lone 7 78 - 9 - 2.3/277=2, ~266=1 HA LEU 89 - QD PHE 350 lone 4 78 - 6 - HA LEU 89 - QD PHE 50 lone 4 78 - 6 - QA GLY 106 - QD PHE 50 lone 4 99 - 4 - 3610/5.9=1 HA ALA 115 - QD PHE 50 lone 4 81 - 5 - 5.0/1657=1 QA GLY 106 - QD PHE 350 lone 4 99 - 4 - 3610/6.2=1 HA ALA 115 - QD PHE 350 lone 4 81 - 5 - QA GLY 121 - QD PHE 50 lone 4 85 - 5 - 5.5/79=2 QA GLY 121 - QD PHE 350 lone 4 85 - 4 - 5.5/79=2 HA GLN 71 - QD PHE 50 lone 3 81 - 4 - HA GLN 71 - QD PHE 350 lone 3 81 - 4 - QA GLY 127 - QD PHE 350 lone 2 97 - 2 - QA GLY 127 - QD PHE 50 lone 2 97 - 2 - HA GLN 105 - QD PHE 50 lone 2 90 - 2 - HA GLN 105 - QD PHE 350 lone 2 90 - 2 - QD PRO 38 - QD PHE 350 lone 2 57 - 3 - QD PRO 38 - QD PHE 50 lone 2 57 - 3 - HA GLN 82 - QD PHE 50 lone 1 100 - 1 - HA GLN 82 - QD PHE 350 lone 1 100 - 1 - Peak 84 from c13ar.peaks (3.98, 7.29, 130.75 ppm; 4.45 A): 8 out of 30 assignments used, quality = 0.74: HA PHE 92 + QE PHE 350 OK 25 96 - 26 - 3240/2.2=16, 3240/74=2, 771/6.5=2, 3229/272=1...(7) HA PHE 92 + QE PHE 50 OK 24 96 - 25 - 3240/2.2=15, 3240/74=2, 771/6.5=2, 3229/272=1...(7) HA ARG 46 + QE PHE 350 OK 17 100 - 17 - 2.5/266=3, 5.8/78=3, ~277=2, 83/2.2=2...(6) HA ARG 46 + QE PHE 50 OK 16 100 - 16 - 2.5/266=3, 5.8/78=2, ~277=2, 83/2.2=2...(6) HA PRO 112 + QE PHE 350 OK 10 100 - 10 - 2.3/266=2, ~277=1, 83/2.2=1 HA GLN 59 + QE PHE 350 OK 10 71 - 15 - 2.9/77=4, 7.2/1667=3, 8.7/2258=3, 83/2.2=2 HA GLN 59 + QE PHE 50 OK 10 71 - 15 - 2.9/77=3, 7.2/1667=3, 8.7/2258=3, 83/2.2=2 HA PRO 112 + QE PHE 50 OK 10 100 - 10 - 2.3/266=2, ~277=1, 83/2.2=1 HA GLN 91 - QE PHE 50 lone 8 97 - 8 - 83/2.2=2, 1408/8.1=2 HA GLN 91 - QE PHE 350 lone 8 97 - 8 - 83/2.2=2, 1408/8.5=2 HA GLN 71 - QE PHE 50 lone 5 100 - 5 - 8.4/269=1 HD2 PRO 75 - QE PHE 350 lone 5 85 - 6 - 7.5/269=2 HA GLN 71 - QE PHE 350 lone 5 100 - 5 - 8.4/269=1 HD2 PRO 75 - QE PHE 50 lone 5 85 - 6 - 7.5/269=2 HB3 SER 111 - QE PHE 350 lone 5 95 - 5 - 1.8/71=1 HB3 SER 111 - QE PHE 50 lone 5 95 - 5 - 1.8/71=1 HB3 SER 79 - QE PHE 50 lone 5 90 - 5 - ~82=3 HB3 SER 79 - QE PHE 350 lone 5 90 - 5 - ~82=3 QA GLY 106 - QE PHE 50 lone 4 60 - 7 - 4.3/2258=2, 2.5/78=1, 6.9/3663=1, 4.3/264=1 QA GLY 106 - QE PHE 350 lone 4 60 - 7 - 4.3/2258=2, 2.5/78=1, 6.9/3663=1, 4.3/264=1 HA ILE 100 - QE PHE 350 lone 4 57 - 7 - 3.6/77=2, 6.9/78=1, 7.4/268=1 HA ILE 100 - QE PHE 50 lone 4 57 - 7 - 3.6/77=2, 6.9/78=1, 7.4/268=1 QA GLY 121 - QE PHE 50 lone 4 100 - 4 - QA GLY 121 - QE PHE 350 lone 4 100 - 4 - HA GLN 105 - QE PHE 50 lone 3 99 - 3 - HA GLN 105 - QE PHE 350 lone 3 99 - 3 - QA GLY 127 - QE PHE 350 lone 2 95 - 2 - QA GLY 127 - QE PHE 50 lone 2 95 - 2 - HA GLN 82 - QE PHE 50 lone 1 63 - 1 - HA GLN 82 - QE PHE 350 lone 1 63 - 1 - Peak 85 from c13ar.peaks (7.92, 7.18, 129.20 ppm; 4.47 A): 2 out of 8 assignments used, quality = 0.66: H GLN 91 + HZ PHE 347 OK 42 100 - 42 - 1150=12, 3.4/288=6, 3.0/87=4, ~314=4...(14) H GLN 91 + HZ PHE 47 OK 42 100 - 42 - 1150=13, 3.4/288=6, 3.0/87=4, ~314=4...(14) H ALA 115 - HZ PHE 347 lone 3 73 - 5 - H ALA 115 - HZ PHE 47 lone 3 73 - 4 - H VAL 119 - HZ PHE 347 lone 2 83 - 3 - H VAL 119 - HZ PHE 47 lone 2 83 - 3 - H GLY 128 - HZ PHE 347 lone 1 89 - 2 - H GLY 128 - HZ PHE 47 lone 1 89 - 2 - Peak 86 from c13ar.peaks (8.58, 7.18, 129.20 ppm; 4.68 A): 2 out of 8 assignments used, quality = 0.47: H CYS 69 + HZ PHE 347 OK 28 96 - 29 - 200/3.8=10, 91/2.2=10, 3.0/285=8, ~2538=3 H CYS 69 + HZ PHE 47 OK 27 96 - 28 - 200/3.8=10, 91/2.2=10, 3.0/285=8, ~2538=3 H GLN 105 - HZ PHE 347 lone 8 100 - 8 - 495/2.2=4, 3.0/87=1 H GLN 105 - HZ PHE 47 lone 8 100 - 8 - 495/2.2=3, 3.0/87=1 H GLU 60 - HZ PHE 347 lone 5 100 - 5 - 91/2.2=2 H GLU 60 - HZ PHE 47 lone 4 100 - 4 - 91/2.2=2 H GLY 39 - HZ PHE 347 lone 3 100 - 3 - H GLY 39 - HZ PHE 47 lone 3 100 - 3 - Peak 87 from c13ar.peaks (3.97, 7.18, 129.20 ppm; 4.42 A): 6 out of 26 assignments used, quality = 0.82: HA GLN 91 + HZ PHE 347 OK 33 100 - 33 - 3.0/85=13, 2.5/288=7, ~314=5, 4.0/295=4...(7) HA GLN 91 + HZ PHE 47 OK 33 100 - 33 - 3.0/85=13, 2.5/288=7, ~314=5, 4.0/295=4...(7) HA PRO 112 + HZ PHE 347 OK 22 97 - 23 - 3.8/286=14, ~313=3, 3.8/296=3, 3.6/321=2 HA PRO 112 + HZ PHE 47 OK 22 97 - 23 - 3.8/286=14, ~313=3, 3.8/296=3, 3.6/321=2 HA PHE 92 + HZ PHE 347 OK 18 73 - 24 - 5.8/85=7, 5.2/288=4, 3.0/285=4, ~425=3...(8) HA PHE 92 + HZ PHE 47 OK 18 73 - 24 - 5.8/85=7, 5.2/288=4, 3.0/285=4, ~425=3...(8) HA ARG 46 - HZ PHE 347 poor 10 96 - 10 - ~313=2, 53/5.8=2, 7.8/90=1, ~3566=1 HA ARG 46 - HZ PHE 47 lone 9 96 - 9 - ~313=3, 53/5.8=2, ~3566=1, 8.3/1842=1 HA GLN 71 - HZ PHE 347 lone 9 97 - 9 - 7.6/285=2, 2631/2.2=2, ~193=1, ~2632=1 HA GLN 105 - HZ PHE 347 lone 8 100 - 8 - 3.0/86=3, ~91=2, ~495=2 HA GLN 71 - HZ PHE 47 lone 8 97 - 9 - 7.6/285=2, 2631/2.2=2, ~193=1 HA GLN 105 - HZ PHE 47 lone 8 100 - 8 - 3.0/86=3, ~91=2, ~495=2 HB3 SER 111 - HZ PHE 347 poor 7 71 - 10 - 6.7/286=7, ~92=1, 6.7/296=1 HB3 SER 111 - HZ PHE 47 poor 7 71 - 10 - 6.7/286=7, ~92=1, 6.7/296=1 HA GLN 59 - HZ PHE 347 lone 4 95 - 4 - 3.6/86=1 QA GLY 106 - HZ PHE 347 lone 4 89 - 4 - 5.3/86=2 HA GLN 59 - HZ PHE 47 lone 4 95 - 4 - 3.6/86=1 QA GLY 106 - HZ PHE 47 lone 4 89 - 4 - 5.3/86=2 QA GLY 121 - HZ PHE 47 lone 3 99 - 3 - ~98=1 QA GLY 121 - HZ PHE 347 lone 3 99 - 3 - ~98=1 HA GLN 82 - HZ PHE 347 lone 2 90 - 2 - HA GLN 82 - HZ PHE 47 lone 2 90 - 2 - QA GLY 127 - HZ PHE 347 lone 2 100 - 2 - QA GLY 127 - HZ PHE 47 lone 2 100 - 2 - HB3 SER 79 - HZ PHE 347 lone 1 63 - 1 - HB3 SER 79 - HZ PHE 47 lone 1 63 - 1 - Peak 88 from c13ar.peaks (3.73, 7.18, 129.20 ppm; 3.37 A): 2 out of 8 assignments used, quality = 0.74: HA VAL 88 + HZ PHE 347 OK 49 96 - 51 - 3.2/294=10, 95/2.2=10, 3.2/293=8, 3.0/321=7...(13) HA VAL 88 + HZ PHE 47 OK 49 96 - 51 - 3.2/294=10, 95/2.2=10, 3.2/293=8, 3.0/321=7...(13) HA LEU 93 - HZ PHE 347 lone 6 73 - 8 - ~441=2, 95/2.2=2, 3.9/293=1 HA LEU 93 - HZ PHE 47 lone 6 73 - 8 - 95/2.2=2, ~441=2, 3.9/293=1 HD3 PRO 126 - HZ PHE 347 lone 2 100 - 2 - HD3 PRO 126 - HZ PHE 47 lone 1 100 - 1 - HA3 GLY 94 - HZ PHE 347 lone 1 60 - 2 - HA3 GLY 94 - HZ PHE 47 lone 1 60 - 2 - Peak 90 from c13ar.peaks (7.38, 7.18, 129.20 ppm; 2.98 A): 1 out of 12 assignments used, quality = 0.96: QE PHE 47 + HZ PHE 47 OK 96 96 - 100 - 2.2=100 QE PHE 47 - HZ PHE 347 OK 19 96 - 20 - 100/3.8=5, ~100=4, ~99=3, 309/5.8=2...(6) H GLU 67 - HZ PHE 347 lone 6 99 - 6 - 99/3.8=1, 7.4/291=1 H GLU 67 - HZ PHE 47 lone 6 99 - 6 - 99/3.8=1, 7.4/291=1 HZ2 TRP 72 - HZ PHE 347 lone 4 90 - 5 - HZ2 TRP 72 - HZ PHE 47 lone 4 90 - 5 - HH2 TRP 72 - HZ PHE 347 lone 3 89 - 3 - HH2 TRP 72 - HZ PHE 47 lone 3 89 - 3 - H ILE 100 - HZ PHE 347 lone 2 85 - 2 - H ILE 100 - HZ PHE 47 lone 2 85 - 2 - H ARG 103 - HZ PHE 347 lone 1 73 - 2 - H ARG 103 - HZ PHE 47 lone 1 73 - 2 - Peak 91 from c13ar.peaks (8.59, 7.37, 131.27 ppm; 4.28 A): 6 out of 8 assignments used, quality = 0.90: H CYS 69 + QE PHE 347 OK 57 100 - 57 - 200/2.2=12, 199=8, 86/2.2=8, 4.0/311=7...(14) H CYS 69 + QE PHE 47 OK 56 100 - 56 - 200/2.2=12, 199=8, 86/2.2=8, 4.0/311=7...(14) H GLN 105 + QE PHE 347 OK 19 90 - 21 - 495=4, 86/2.2=2, 3.6/3583=2, 4.7/98=2...(6) H GLN 105 + QE PHE 47 OK 19 90 - 20 - 495=4, 86/2.2=2, 4.7/98=2, 3.6/3583=2...(6) H GLU 60 + QE PHE 347 OK 11 92 - 12 - 5.6/1668=2, 5.8/92=1, 86/2.2=1 H GLU 60 + QE PHE 47 OK 10 92 - 11 - 5.6/1668=2, 5.8/92=1, 86/2.2=1 H GLY 39 - QE PHE 347 lone 6 92 - 6 - H GLY 39 - QE PHE 47 lone 6 92 - 6 - Peak 92 from c13ar.peaks (4.32, 7.37, 131.27 ppm; 4.59 A): 8 out of 14 assignments used, quality = 0.69: HA ARG 108 + QE PHE 47 OK 18 99 - 18 - 5.4/3657=4, 147/6.7=3, 3.0/314=2, 5.4/3654=2...(7) HA ARG 108 + QE PHE 347 OK 18 99 - 18 - 5.4/3657=4, 147/6.5=3, 3.0/314=2, 5.4/3654=2...(7) HA ALA 61 + QE PHE 347 OK 13 99 - 14 - 2.1/1668=5, 6.3/2310=2, 2259=1, 5.8/91=1 HA ALA 61 + QE PHE 47 OK 13 99 - 13 - 2.1/1668=5, 6.3/2310=1, 2259=1, 5.8/91=1 HA LEU 122 + QE PHE 47 OK 12 95 - 13 - 4.0/3994=3, 8.8/310=2, ~307=2 HA LEU 122 + QE PHE 347 OK 11 95 - 12 - 4.0/3994=2, 8.8/310=2, ~307=2 HA GLN 107 + QE PHE 47 OK 11 100 - 11 - 7.5/3657=2, 147/6.7=1, 2259=1, 7.5/3654=1 HA GLN 107 + QE PHE 347 OK 11 100 - 11 - 7.5/3657=2, 147/6.5=2, 2259=1, 7.5/3654=1 HB2 SER 111 - QE PHE 347 lone 7 93 - 8 - 6.7/311=3, 7.2/313=1 HB2 SER 111 - QE PHE 47 lone 7 93 - 8 - 6.7/311=3, 7.2/313=1 HA PRO 75 - QE PHE 347 lone 6 68 - 8 - 2716/6.5=3 HA ARG 123 - QE PHE 47 lone 6 100 - 6 - 6.2/3994=2 HA PRO 75 - QE PHE 47 lone 5 68 - 8 - 2716/6.7=2 HA ARG 123 - QE PHE 347 lone 5 100 - 5 - 6.2/3994=1 Peak 93 from c13ar.peaks (3.94, 7.37, 131.27 ppm; 4.23 A): 8 out of 22 assignments used, quality = 0.93: HA LEU 89 + QE PHE 347 OK 41 97 - 43 - 5.4/95=7, 6.0/316=6, ~295=5, 102/2.2=5...(14) HA LEU 89 + QE PHE 47 OK 41 97 - 42 - 5.4/95=7, 6.0/316=6, ~295=5, 102/2.2=5...(14) HA LEU 65 + QE PHE 347 OK 33 63 - 53 - 3.7/319=11, 2386/2.2=10, 3.0/315=7, 3.7/318=6...(16) HA LEU 65 + QE PHE 47 OK 33 63 - 52 - 3.7/319=11, 2386/2.2=10, 3.0/315=7, 3.7/318=6...(14) HA GLN 91 + QE PHE 347 OK 27 73 - 37 - ~85=8, 2.5/314=7, ~1150=5, ~288=4...(12) HA GLN 91 + QE PHE 47 OK 27 73 - 37 - ~85=8, 2.5/314=7, ~1150=5, ~288=4...(12) QA GLY 106 + QE PHE 347 OK 10 99 - 10 - 5.3/91=2, 4.3/92=2, 6.9/92=1, 5.6/3583=1 QA GLY 106 + QE PHE 47 OK 10 99 - 10 - 5.3/91=2, 4.3/92=2, 6.9/92=1 HA GLN 105 - QE PHE 347 poor 8 63 - 13 - 3.0/91=3, ~86=2, 4.3/3583=1 HA GLN 59 - QE PHE 347 lone 8 97 - 8 - 3.6/91=2, 7.2/1668=1 HA GLN 105 - QE PHE 47 poor 8 63 - 13 - 3.0/91=3, ~86=2, 4.3/3583=1 HA GLN 59 - QE PHE 47 lone 8 97 - 8 - 3.6/91=2, 7.2/1668=1 HA ALA 115 - QE PHE 347 lone 7 98 - 7 - 2.9/98=1, 102/2.2=1 HA ALA 115 - QE PHE 47 lone 7 98 - 7 - 2.9/98=1, 102/2.2=1 QD PRO 38 - QE PHE 347 lone 4 87 - 5 - 4.4/310=2 QD PRO 38 - QE PHE 47 lone 4 87 - 5 - 4.4/310=2 HA ALA 116 - QE PHE 347 lone 4 81 - 5 - HA ALA 116 - QE PHE 47 lone 4 81 - 4 - HA GLN 82 - QE PHE 347 lone 3 99 - 3 - HA GLN 82 - QE PHE 47 lone 3 99 - 3 - QA GLY 127 - QE PHE 347 lone 2 78 - 2 - QA GLY 127 - QE PHE 47 lone 2 78 - 2 - Peak 95 from c13ar.peaks (3.73, 7.37, 131.27 ppm; 3.94 A): 4 out of 8 assignments used, quality = 0.89: HA VAL 88 + QE PHE 347 OK 63 96 - 66 - 88/2.2=17, 3.2/316=11, 3154=9, ~294=8...(18) HA VAL 88 + QE PHE 47 OK 63 96 - 66 - 88/2.2=17, 3.2/316=11, 3154=9, ~294=8...(18) HA LEU 93 + QE PHE 347 OK 11 73 - 14 - 3.0/441=4, 88/2.2=2, 6.3/425=2, 2.9/313=2...(7) HA LEU 93 + QE PHE 47 OK 10 73 - 14 - 3.0/441=4, 88/2.2=2, 6.3/425=2, 2.9/313=2...(7) HA3 GLY 94 - QE PHE 347 lone 4 60 - 6 - 5.9/441=2 HA3 GLY 94 - QE PHE 47 lone 4 60 - 6 - 5.9/441=2 HD3 PRO 126 - QE PHE 347 lone 2 100 - 2 - HD3 PRO 126 - QE PHE 47 lone 2 100 - 2 - Peak 96 from c13ar.peaks (8.60, 7.24, 132.05 ppm; 4.09 A): 4 out of 10 assignments used, quality = 0.91: H CYS 69 + QD PHE 347 OK 58 97 - 60 - 200=13, 91/2.2=10, 5.2/306=8, 4.3/2523=7...(16) H CYS 69 + QD PHE 47 OK 57 97 - 59 - 200=13, 91/2.2=10, 5.2/306=8, 4.3/2523=7...(16) H LEU 65 + QD PHE 347 OK 28 60 - 46 - 3.0/2386=12, 4.9/2404=10, 4.9/2398=9, 4.0/302=6...(11) H LEU 65 + QD PHE 47 OK 28 60 - 46 - 3.0/2386=12, 4.9/2404=10, 4.9/2398=9, 4.0/302=6...(11) H GLN 105 - QD PHE 347 poor 8 78 - 11 - 91/2.2=3, 4.7/97=1, 86/3.8=1 H GLN 105 - QD PHE 47 poor 8 78 - 10 - 91/2.2=3, 4.7/97=1, 86/3.8=1 H GLU 60 - QD PHE 347 lone 5 81 - 6 - 91/2.2=2 H GLU 60 - QD PHE 47 lone 5 81 - 6 - 91/2.2=2 H GLY 39 - QD PHE 47 lone 4 81 - 5 - 91/2.2=1 H GLY 39 - QD PHE 347 lone 4 81 - 5 - 91/2.2=1 Peak 97 from c13ar.peaks (7.96, 7.24, 132.05 ppm; 4.68 A): 6 out of 14 assignments used, quality = 0.86: H ARG 70 + QD PHE 347 OK 47 100 - 47 - 4.3/2547=9, 4.3/2542=9, 4.7/200=8, 195/2.2=6...(11) H ARG 70 + QD PHE 47 OK 47 100 - 47 - 4.3/2547=9, 4.3/2542=8, 4.7/200=8, 195/2.2=6...(12) H GLY 121 + QD PHE 347 OK 19 100 - 19 - 4.6/299=6, 4.7/322=2, 617/4.5=2, 98/2.2=2 H GLY 121 + QD PHE 47 OK 19 100 - 19 - 4.6/299=6, 4.7/322=2, 617/4.5=2, 98/2.2=2 H VAL 104 + QD PHE 347 OK 12 100 - 12 - 486/2.2=2, ~3583=1, 3.0/103=1, ~3572=1 H VAL 104 + QD PHE 47 OK 12 100 - 12 - 486/2.2=2, ~3583=1, 3.0/103=1, ~3572=1 H ALA 115 - QD PHE 347 lone 7 90 - 8 - 98/2.2=1, 2.9/102=1 H ALA 115 - QD PHE 47 lone 7 90 - 8 - 98/2.2=1, 2.9/102=1 H LEU 73 - QD PHE 347 lone 5 60 - 9 - 3.8/306=2 H LEU 73 - QD PHE 47 lone 5 60 - 9 - 3.8/306=2 H GLU 41 - QD PHE 347 lone 3 100 - 3 - H GLU 41 - QD PHE 47 lone 3 100 - 3 - H GLY 128 - QD PHE 347 lone 1 76 - 2 - H GLY 128 - QD PHE 47 lone 1 76 - 2 - Peak 98 from c13ar.peaks (7.95, 7.37, 131.27 ppm; 4.60 A): 9 out of 14 assignments used, quality = 0.93: H ARG 70 + QE PHE 347 OK 43 90 - 48 - 4.3/311=8, 4.7/91=8, 4.3/312=7, 97/2.2=7...(15) H ARG 70 + QE PHE 47 OK 42 90 - 47 - 4.3/311=8, 4.7/91=8, 4.3/312=7, 97/2.2=7...(13) H GLN 91 + QE PHE 347 OK 28 63 - 45 - 85/2.2=9, 3.4/314=7, 4.6/425=4, 4.6/402=4...(16) H GLN 91 + QE PHE 47 OK 28 63 - 44 - 85/2.2=9, 3.4/314=7, 4.6/425=4, ~288=3...(16) H VAL 104 + QE PHE 347 OK 19 83 - 23 - 4.7/91=3, 2.9/3583=2, 486=2, 4.3/313=2...(8) H VAL 104 + QE PHE 47 OK 19 83 - 22 - 4.7/91=3, 2.9/3583=2, 486=2, 97/2.2=2...(7) H GLY 121 + QE PHE 47 OK 15 83 - 18 - 4.6/310=7, 97/2.2=3, 7.0/3994=1, 6.5/92=1 H GLY 121 + QE PHE 347 OK 15 83 - 18 - 4.6/310=7, 97/2.2=3, 6.5/92=1, 7.0/3994=1 H ALA 115 + QE PHE 347 OK 10 100 - 10 - 97/2.2=1 H ALA 115 - QE PHE 47 lone 10 100 - 10 - 97/2.2=1 H GLU 41 - QE PHE 347 lone 4 89 - 4 - H GLU 41 - QE PHE 47 lone 3 89 - 4 - H GLY 128 - QE PHE 347 lone 3 99 - 2 - H GLY 128 - QE PHE 47 lone 2 99 - 2 - Peak 99 from c13ar.peaks (7.37, 7.24, 132.05 ppm; 2.76 A): 2 out of 14 assignments used, quality = 1.00: QE PHE 47 + QD PHE 47 OK 100 100 - 100 - 2.2=100 QE PHE 47 + QD PHE 347 OK 47 100 - 47 - 100=14, ~100=3, 309/2.5=3, 4.4/1972=3...(18) H GLU 67 - QD PHE 347 OK 14 85 - 16 - 4.2/307=3, 3.6/103=2, 6.9/2386=1, 7.4/2404=1...(7) H GLU 67 - QD PHE 47 OK 14 85 - 16 - 4.2/307=3, 3.6/103=2, 6.9/2386=1, 7.4/2404=1...(7) HZ2 TRP 72 - QD PHE 347 lone 6 100 - 6 - HZ2 TRP 72 - QD PHE 47 lone 6 100 - 6 - H ILE 100 - QD PHE 347 lone 3 99 - 3 - H ILE 100 - QD PHE 47 lone 3 99 - 3 - H ARG 103 - QD PHE 347 lone 3 96 - 3 - H ARG 103 - QD PHE 47 lone 3 96 - 3 - H TRP 72 - QD PHE 347 lone 2 76 - 3 - H TRP 72 - QD PHE 47 lone 2 76 - 3 - HH2 TRP 72 - QD PHE 347 lone 2 60 - 3 - HH2 TRP 72 - QD PHE 47 lone 2 60 - 3 - Peak 100 from c13ar.peaks (7.25, 7.37, 131.27 ppm; 2.84 A): 2 out of 4 assignments used, quality = 1.00: QD PHE 47 + QE PHE 47 OK 100 100 - 100 - 2.2=100 QD PHE 47 + QE PHE 347 OK 47 100 - 47 - 99=11, 2.4/309=4, 1972/4.4=3, ~1972=3...(17) HE21 GLN 105 - QE PHE 347 lone 6 98 - 6 - HE21 GLN 105 - QE PHE 47 lone 5 98 - 5 - Peak 101 from c13ar.peaks (4.44, 7.24, 132.05 ppm; 3.53 A): 2 out of 16 assignments used, quality = 0.96: HA PHE 47 + QD PHE 47 OK 90 98 - 92 - 3.7=85, 3.0/131=10, 3.6/137=8, ~674=6...(13) HA PHE 47 + QD PHE 347 OK 66 98 - 67 - 1973=12, 3.0/131=8, 3.0/1972=8, 3.0/1969=7...(25) HA VAL 77 - QD PHE 347 lone 8 95 - 8 - 3.2/2761=1, 61/2.5=1, ~1734=1 HA VAL 77 - QD PHE 47 lone 8 95 - 8 - 3.2/2761=1, 61/2.4=1 HA SER 79 - QD PHE 347 lone 5 99 - 5 - HA SER 79 - QD PHE 47 lone 5 99 - 5 - HB2 SER 79 - QD PHE 347 lone 4 99 - 4 - HB2 SER 79 - QD PHE 47 lone 4 99 - 4 - HA2 GLY 57 - QD PHE 347 lone 2 92 - 2 - HA2 GLY 57 - QD PHE 47 lone 2 92 - 2 - HA PRO 126 - QD PHE 347 lone 2 100 - 2 - HA PRO 126 - QD PHE 47 lone 2 100 - 2 - HA PRO 109 - QD PHE 47 lone 1 73 - 1 - HA PRO 109 - QD PHE 347 lone 1 73 - 1 - HA GLU 41 - QD PHE 347 lone 1 63 - 1 - HA GLU 41 - QD PHE 47 lone 1 63 - 1 - Peak 102 from c13ar.peaks (3.94, 7.24, 132.05 ppm; 4.08 A): 4 out of 20 assignments used, quality = 0.83: HA LEU 65 + QD PHE 347 OK 44 76 - 58 - 3.7/2404=13, 2386=13, 3.7/2398=12, 3.0/302=8...(14) HA LEU 65 + QD PHE 47 OK 44 76 - 58 - 2386=13, 3.7/2404=13, 3.7/2398=12, 3.0/302=7...(14) HA LEU 89 + QD PHE 347 OK 26 100 - 26 - 6.0/3165=6, 93/2.2=5, 6.0/2761=4, 2.9/302=3...(7) HA LEU 89 + QD PHE 47 OK 26 100 - 26 - 6.0/3165=6, 93/2.2=5, 6.0/2761=4, 2.9/302=3...(7) HA GLN 91 - QD PHE 347 poor 8 60 - 14 - ~314=4, 93/2.2=3, ~98=2, 87/3.8=1 HA GLN 91 - QD PHE 47 poor 8 60 - 13 - ~314=4, 93/2.2=3, ~98=2, 87/3.8=1 HA ALA 115 - QD PHE 347 lone 6 100 - 6 - HA ALA 115 - QD PHE 47 lone 6 100 - 6 - QD PRO 38 - QD PHE 47 lone 4 95 - 5 - 4.4/299=1 QA GLY 106 - QD PHE 347 lone 4 97 - 4 - 93/2.2=1 QD PRO 38 - QD PHE 347 lone 4 95 - 4 - 4.4/299=1 QA GLY 106 - QD PHE 47 lone 4 97 - 4 - 93/2.2=1 HA ALA 116 - QD PHE 347 lone 4 90 - 4 - HA ALA 116 - QD PHE 47 lone 4 90 - 4 - HA GLN 59 - QD PHE 347 lone 4 92 - 4 - HA GLN 59 - QD PHE 47 lone 4 92 - 4 - HA GLN 82 - QD PHE 347 lone 2 96 - 2 - HA GLN 82 - QD PHE 47 lone 2 96 - 2 - QA GLY 127 - QD PHE 347 lone 1 65 - 1 - QA GLY 127 - QD PHE 47 lone 1 65 - 1 - Peak 103 from c13ar.peaks (3.78, 7.24, 132.05 ppm; 4.24 A): 12 out of 22 assignments used, quality = 0.93: HA ARG 66 + QD PHE 347 OK 42 81 - 52 - 3.3/307=9, 5.4/2386=8, 6.3/2404=7, 6.3/2398=6...(20) HA ARG 66 + QD PHE 47 OK 42 81 - 52 - 3.3/307=9, 5.4/2386=8, 6.3/2404=7, 6.3/2398=6...(20) HA LEU 45 + QD PHE 347 OK 28 90 - 31 - 1958/4.5=6, 7.0/131=4, 673/4.5=4, 8.0/1837=3...(13) HA LEU 45 + QD PHE 47 OK 21 90 - 24 - 7.0/131=5, 1958/5.0=5, 8.0/1837=3, 8.9/101=3...(9) HD3 PRO 112 + QD PHE 347 OK 17 65 - 26 - 2.3/300=18, ~311=5, ~313=2 HD3 PRO 112 + QD PHE 47 OK 17 65 - 26 - 2.3/300=18, ~311=5, ~313=2 HA GLU 113 + QD PHE 347 OK 11 85 - 13 - 6.3/300=7, 3823/2.2=1 HA GLU 113 + QD PHE 47 OK 11 85 - 13 - 6.3/300=7, 3823/2.2=1 HA VAL 104 + QD PHE 347 OK 10 87 - 12 - 3.0/97=2, 3572/2.2=1, ~98=1, ~3583=1...(6) HA LEU 62 + QD PHE 347 OK 10 100 - 10 - 5.0/307=1 HA VAL 104 + QD PHE 47 OK 10 87 - 12 - 3.0/97=2, 3572/2.2=1, ~98=1, ~3583=1...(6) HA LEU 62 + QD PHE 47 OK 10 100 - 10 - 5.0/307=1 HA LEU 93 - QD PHE 47 poor 8 65 - 12 - ~441=3, 3.9/3297=3, ~313=1 HA LEU 93 - QD PHE 347 poor 8 65 - 12 - ~441=3, 3.9/3297=3, ~313=1 HA2 GLY 94 - QD PHE 347 lone 7 98 - 7 - 6.1/3297=2 HA2 GLY 94 - QD PHE 47 lone 6 98 - 6 - 6.1/3297=2 HA LYS 80 - QD PHE 347 lone 6 97 - 6 - HA LYS 80 - QD PHE 47 lone 6 97 - 6 - HA LEU 84 - QD PHE 47 lone 5 90 - 6 - 3016/3.8=1 HA LEU 84 - QD PHE 347 lone 5 90 - 6 - 3016/3.8=1 HA3 GLY 94 - QD PHE 347 lone 4 78 - 5 - 6.1/3297=2 HA3 GLY 94 - QD PHE 47 lone 4 78 - 5 - 6.1/3297=2 Peak 104 from c13ar.peaks (7.92, 7.18, 126.87 ppm; 4.34 A): 0 out of 8 assignments used, low quality = 0.00: H GLN 91 - HD1 TRP 72 lone 9 100 - 9 - 1150=3, 3.6/53=1 H GLN 91 - HD1 TRP 372 lone 8 100 - 8 - 1150=3, 3.6/53=1 H VAL 119 - HD1 TRP 372 lone 8 92 - 9 - 1307/3.9=4, 4.0/221=1 H VAL 119 - HD1 TRP 72 lone 8 92 - 9 - 1307/3.8=4, 4.0/221=1 H ALA 115 - HD1 TRP 372 lone 2 60 - 3 - H ALA 115 - HD1 TRP 72 lone 2 60 - 3 - H GLY 128 - HD1 TRP 372 lone 1 78 - 1 - H GLY 128 - HD1 TRP 72 lone 1 78 - 1 - Peak 105 from c13ar.peaks (7.05, 6.92, 131.53 ppm; 2.49 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + QD PHE 92 OK 100 100 - 100 - 2.2=100 QE PHE 92 - QD PHE 392 OK 33 100 - 33 - 114=5, 154/2.5=3, 113/3.8=2, 4.4/141=2...(10) HD2 HIS 51 - QD PHE 392 lone 2 89 - 3 - HD2 HIS 51 - QD PHE 92 lone 2 89 - 2 - Peak 106 from c13ar.peaks (8.13, 6.92, 131.53 ppm; 4.21 A): 4 out of 10 assignments used, quality = 1.00: H LEU 93 + QD PHE 92 OK 93 100 - 93 - 4.5=79, 444/2.4=16, 421/4.5=13, 3.6/108=7...(22) H LEU 93 + QD PHE 392 OK 80 100 - 80 - 444/2.5=12, 421/4.6=11, 440=11, 4.7/129=9...(36) H LEU 62 + QD PHE 392 OK 56 98 - 57 - 187/2.2=13, 186=9, 4.4/147=7, 5.0/145=5...(19) H LEU 62 + QD PHE 92 OK 55 98 - 56 - 187/2.2=13, 186=8, 4.4/147=7, 5.0/145=5...(16) H GLN 64 - QD PHE 392 OK 38 100 - 38 - 6.9/2395=3, 6.9/2402=3, 6.3/2385=3, 3249/2.5=2...(14) H GLN 64 - QD PHE 92 OK 36 100 - 36 - 6.9/2395=3, 6.9/2402=3, 6.3/2385=3, 7.5/147=2...(13) H LEU 45 - QD PHE 392 OK 19 87 - 21 - 4.5/3200=3, 4.0/145=2, 4.6/147=2, 2.9/1852=2 H LEU 45 - QD PHE 92 OK 18 87 - 20 - 4.5/3200=3, 4.0/145=2, 2.9/1852=2, 4.6/147=2 HE1 HIS 51 - QD PHE 392 lone 5 60 - 9 - 256/2.5=2 HE1 HIS 51 - QD PHE 92 lone 5 60 - 8 - 256/2.4=2 Peak 107 from c13ar.peaks (3.78, 6.92, 131.53 ppm; 3.97 A): 6 out of 22 assignments used, quality = 0.97: HA2 GLY 94 + QD PHE 392 OK 49 98 - 50 - 3.0/432=5, 3.6/445=5, ~437=5, 3309/4.4=4...(23) HA2 GLY 94 + QD PHE 92 OK 49 98 - 49 - 8.8=9, 3.0/432=5, ~437=5, 3.6/445=5...(18) HA LEU 62 + QD PHE 392 OK 44 100 - 44 - 4.0/147=7, ~187=6, 3.0/186=6, 4.3/145=5...(14) HA LEU 62 + QD PHE 92 OK 43 100 - 43 - 4.0/147=7, ~187=6, 3.0/186=5, 4.3/145=5...(14) HA LEU 93 + QD PHE 92 OK 43 65 - 65 - 6.1=28, 3.0/440=7, ~444=7, 6.3/129=6...(19) HA LEU 93 + QD PHE 392 OK 42 65 - 64 - 3.0/440=6, 3.9/3289=6, 1864=5, 2.9/144=5...(31) HA3 GLY 94 - QD PHE 392 OK 40 78 - 51 - 3.0/432=5, 3.6/445=5, ~437=5, 3305/4.4=4...(23) HA3 GLY 94 - QD PHE 92 OK 39 78 - 49 - 8.8=9, 3.0/432=5, ~437=5, 3.6/445=5...(19) HA ARG 66 - QD PHE 392 OK 20 81 - 25 - 6.3/2395=4, 6.3/2402=4, 5.4/2385=3, 4.6/141=2...(9) HA ARG 66 - QD PHE 92 OK 20 81 - 24 - 6.3/2395=4, 6.3/2402=3, 5.4/2385=3, 4.6/141=2...(9) HA LEU 45 - QD PHE 392 OK 19 90 - 21 - 4.0/3200=3, 3.0/145=2, 1852=2, 2.9/106=1...(6) HA LEU 45 - QD PHE 92 OK 18 90 - 20 - 4.0/3200=3, 3.0/145=2, 1852=2, 2.9/106=1...(6) HA VAL 104 - QD PHE 392 OK 17 87 - 20 - ~3580=7, 2.3/3579=4, 112/2.2=1, 3571=1...(6) HA VAL 104 - QD PHE 92 OK 17 87 - 20 - ~3580=7, 2.3/3579=4, 112/2.2=1, 3571=1...(6) HA GLU 113 - QD PHE 392 OK 13 85 - 15 - 7.4/1687=2, 112/2.2=1, 5.2/144=1, 3.0/144=1 HA GLU 113 - QD PHE 92 OK 12 85 - 15 - 7.4/1687=2, 112/2.2=1, 5.2/144=1 HD3 PRO 112 - QD PHE 392 poor 8 65 - 12 - 3.0/144=2, 3.0/152=1, 3.6/108=1, ~158=1 HD3 PRO 112 - QD PHE 92 poor 8 65 - 12 - 3.0/144=2, 3.0/152=1, 3.6/108=1, ~158=1 HA LYS 80 - QD PHE 392 lone 5 97 - 5 - HA LYS 80 - QD PHE 92 lone 5 97 - 5 - HA LEU 84 - QD PHE 392 lone 4 90 - 5 - HA LEU 84 - QD PHE 92 lone 4 90 - 5 - Peak 108 from c13ar.peaks (3.98, 6.92, 131.53 ppm; 3.39 A): 3 out of 30 assignments used, quality = 0.96: HA PHE 92 + QD PHE 92 OK 83 96 - 86 - 3.7=75, 3.0/129=10, ~3250=6, ~154=5...(16) HA PHE 92 + QD PHE 392 OK 59 96 - 62 - 3.0/129=8, 3239=8, 384/2.5=7, 3.0/141=7...(22) HA GLN 91 + QD PHE 92 OK 42 97 - 44 - 6.2=16, 3.6/129=9, 3.0/1149=4, ~1158=4...(10) HA GLN 91 - QD PHE 392 OK 38 97 - 40 - 3.6/129=7, 3.0/1149=4, ~1158=3, 5.4/3239=2...(18) HA PRO 112 - QD PHE 392 OK 17 100 - 17 - 2.3/144=2, 111/2.2=2, 2.3/152=1 HA PRO 112 - QD PHE 92 OK 17 100 - 17 - 2.3/144=2, 111/2.2=1, 2.3/152=1 HA GLN 59 - QD PHE 392 OK 15 71 - 21 - 111/2.2=3, 2.9/164=2, 4.9/2174=2, 4.9/2169=2...(7) HA GLN 59 - QD PHE 92 OK 15 71 - 21 - 111/2.2=3, 2.9/164=2, 4.9/2174=2, 4.9/2169=2...(9) HA ARG 46 - QD PHE 392 OK 13 100 - 13 - 2.5/144=1, ~662=1 HA ARG 46 - QD PHE 92 OK 13 100 - 13 - 2.5/144=1, ~662=1 HA GLN 105 - QD PHE 392 lone 9 99 - 9 - 4.3/3579=2, 111/2.2=1 HA GLN 105 - QD PHE 92 lone 9 99 - 9 - 4.3/3579=2, 111/2.2=1 QA GLY 121 - QD PHE 392 lone 7 100 - 7 - 6.4/151=3, 6.4/3976=1 QA GLY 121 - QD PHE 92 lone 7 100 - 7 - 6.4/151=3, 6.4/3976=1 HA GLN 71 - QD PHE 392 lone 6 100 - 6 - HA GLN 71 - QD PHE 92 lone 6 100 - 6 - HD2 PRO 75 - QD PHE 392 lone 6 85 - 6 - HA ILE 100 - QD PHE 392 lone 5 57 - 10 - 3.2/1673=2, 4.2/3487=1 HA ILE 100 - QD PHE 92 lone 5 57 - 10 - 3.2/1673=2, 4.2/3487=1, 3.6/468=1 HD2 PRO 75 - QD PHE 92 lone 5 85 - 6 - QA GLY 106 - QD PHE 392 lone 3 60 - 4 - 5.6/3579=1 HB3 SER 111 - QD PHE 392 lone 3 95 - 3 - QA GLY 106 - QD PHE 92 lone 3 60 - 4 - 5.6/3579=1 HB3 SER 111 - QD PHE 92 lone 3 95 - 3 - HB3 SER 79 - QD PHE 392 lone 2 90 - 3 - HB3 SER 79 - QD PHE 92 lone 2 90 - 3 - QA GLY 127 - QD PHE 92 lone 2 95 - 2 - QA GLY 127 - QD PHE 392 lone 2 95 - 2 - HA GLN 82 - QD PHE 392 lone 2 63 - 3 - HA GLN 82 - QD PHE 92 lone 2 63 - 3 - Peak 109 from c13ar.peaks (6.55, 7.05, 131.01 ppm; 4.04 A): 2 out of 2 assignments used, quality = 0.72: QE TYR 52 + QE PHE 392 OK 48 93 - 51 - 115/2.2=16, 140/2.2=14, 240/167=3, 240/3349=2...(19) QE TYR 52 + QE PHE 92 OK 47 93 - 50 - 115/2.2=16, 140/2.2=14, 240/167=3, 240/3349=2...(19) Peak 110 from c13ar.peaks (4.63, 7.05, 131.01 ppm; 4.46 A): 3 out of 4 assignments used, quality = 0.82: HA PRO 58 + QE PHE 392 OK 55 87 - 64 - 116/2.2=15, 2.3/2170=14, 2.3/2175=13, ~168=8...(22) HA PRO 58 + QE PHE 92 OK 55 87 - 64 - 116/2.2=15, 2.3/2170=14, 2.3/2175=13, ~168=8...(22) HA ARG 78 + QE PHE 392 OK 10 100 - 10 - 5.4/2771=3, 116/2.2=1 HA ARG 78 - QE PHE 92 lone 10 100 - 10 - 5.4/2771=3, 116/2.2=1 Peak 111 from c13ar.peaks (3.97, 7.05, 131.01 ppm; 3.44 A): 10 out of 26 assignments used, quality = 0.93: HA PHE 92 + QE PHE 92 OK 36 73 - 49 - 5.6=23, 3.0/154=10, 108/2.2=6, ~129=6...(8) HA PHE 92 + QE PHE 392 OK 33 73 - 45 - 3.7/105=6, 3.0/154=6, ~129=5, 3239/2.2=4...(17) HA GLN 59 + QE PHE 392 OK 28 95 - 29 - 4.9/2170=5, 4.9/2175=5, 5.4/110=4, 2.9/133=3...(10) HA GLN 59 + QE PHE 92 OK 28 95 - 29 - 4.9/2170=5, 4.9/2175=5, 5.4/110=4, 2.9/133=3...(10) HA GLN 91 + QE PHE 92 OK 24 100 - 24 - 8.3=7, 6.3/154=3, 108/2.2=3, ~1149=3...(6) HA GLN 91 + QE PHE 392 OK 21 100 - 21 - 108/2.2=3, ~1149=2, 6.3/154=2, 6.2/105=2...(8) HA PRO 112 + QE PHE 392 OK 16 97 - 17 - 2.3/158=2, 108/2.2=1, 2.3/159=1, ~144=1 HA PRO 112 + QE PHE 92 OK 16 97 - 16 - 2.3/158=2, 108/2.2=1, 2.3/159=1 HA GLN 105 + QE PHE 392 OK 12 100 - 12 - 4.3/3580=5 HA GLN 105 + QE PHE 92 OK 12 100 - 12 - 4.3/3580=5 HA ARG 46 - QE PHE 392 lone 9 96 - 10 - QA GLY 121 - QE PHE 92 lone 9 99 - 9 - 6.4/3973=3, 6.4/3977=2, 8.2/582=1 QA GLY 121 - QE PHE 392 lone 9 99 - 9 - 6.4/3973=3, 6.4/3977=2, 8.2/582=1 HA ARG 46 - QE PHE 92 lone 9 96 - 9 - QA GLY 106 - QE PHE 392 lone 6 89 - 7 - 5.6/3580=4 QA GLY 106 - QE PHE 92 lone 6 89 - 7 - 5.6/3580=4 HA GLN 71 - QE PHE 392 lone 6 97 - 6 - HA GLN 71 - QE PHE 92 lone 6 97 - 6 - QA GLY 127 - QE PHE 92 lone 4 100 - 4 - ~629=3 QA GLY 127 - QE PHE 392 lone 4 100 - 4 - ~629=3 HA GLN 82 - QE PHE 392 lone 2 90 - 3 - HA GLN 82 - QE PHE 92 lone 2 90 - 2 - HB3 SER 111 - QE PHE 392 lone 2 71 - 2 - HB3 SER 111 - QE PHE 92 lone 2 71 - 2 - HB3 SER 79 - QE PHE 392 lone 1 63 - 2 - HB3 SER 79 - QE PHE 92 lone 1 63 - 2 - Peak 112 from c13ar.peaks (3.78, 7.05, 131.01 ppm; 4.08 A): 6 out of 22 assignments used, quality = 0.94: HA LEU 62 + QE PHE 392 OK 43 100 - 43 - 3.0/187=11, 4.0/2309=7, 4.6/1666=5, 4.3/180=5...(10) HA LEU 62 + QE PHE 92 OK 42 100 - 42 - 3.0/187=10, 4.0/2309=7, 4.6/1666=5, 4.3/180=5...(10) HA2 GLY 94 + QE PHE 392 OK 36 98 - 37 - 4.4/160=6, 6.1/3290=5, 3.0/130=5, ~432=4...(13) HA LEU 93 + QE PHE 92 OK 35 65 - 54 - 8.2=12, 3.9/3290=10, 6.3/154=5, 1864/2.2=5...(19) HA2 GLY 94 + QE PHE 92 OK 34 98 - 35 - 4.4/160=6, 6.1/3290=6, 3.0/130=4, ~432=4...(12) HA LEU 93 + QE PHE 392 OK 32 65 - 49 - 3.9/3290=10, 2.9/158=5, 1864/2.2=5, 3.6/130=4...(20) HA3 GLY 94 - QE PHE 392 OK 30 78 - 38 - 4.4/160=6, 6.1/3290=5, 3.0/130=5, ~432=4...(14) HA3 GLY 94 - QE PHE 92 OK 27 78 - 35 - 4.4/160=6, 6.1/3290=6, 3.0/130=4, ~432=4...(12) HA VAL 104 - QE PHE 392 OK 19 87 - 22 - 2.3/3580=11, ~3579=3, 3571/2.2=2, 3571/2.2=2 HA VAL 104 - QE PHE 92 OK 19 87 - 22 - 2.3/3580=11, ~3579=3, 3571/2.2=2, 3571/2.2=2 HA LEU 45 - QE PHE 392 OK 17 90 - 18 - 3.7/160=2, 3.0/180=2, 1852/2.2=2, 2.9/132=2 HA GLU 113 - QE PHE 392 OK 16 85 - 19 - 7.4/1688=4, 3.0/158=1, 5.2/158=1 HA GLU 113 - QE PHE 92 OK 16 85 - 19 - 7.4/1688=4, 3.0/158=1, 5.2/158=1 HA LEU 45 - QE PHE 92 OK 15 90 - 17 - 3.0/180=2, 3.7/160=2, 1852/2.2=2, 2.9/132=2 HA ARG 66 - QE PHE 392 OK 10 81 - 13 - 6.3/164=2, 6.3/2403=1, 107/2.2=1, 4.6/154=1 HA ARG 66 - QE PHE 92 OK 10 81 - 12 - 6.3/164=2, 6.3/2403=1, 107/2.2=1, 4.6/154=1 HD3 PRO 112 - QE PHE 392 poor 9 65 - 14 - 3.0/158=2, 3.6/111=2, 3.0/159=1, ~144=1 HD3 PRO 112 - QE PHE 92 poor 9 65 - 14 - 3.0/158=2, 3.6/111=2, 3.0/159=1, ~144=1 HA LEU 84 - QE PHE 392 lone 4 90 - 5 - 3.6/131=1 HA LYS 80 - QE PHE 392 lone 4 97 - 4 - HA LEU 84 - QE PHE 92 lone 4 90 - 5 - 3.6/131=1 HA LYS 80 - QE PHE 92 lone 4 97 - 4 - Peak 113 from c13ar.peaks (7.05, 6.89, 128.40 ppm; 3.00 A): 1 out of 4 assignments used, quality = 1.00: QE PHE 92 + HZ PHE 92 OK 100 100 - 100 - 2.2=100 QE PHE 92 - HZ PHE 392 OK 26 100 - 26 - 105/3.8=5, 114=4, ~105=4, 154/5.8=2...(8) HD2 HIS 51 - HZ PHE 392 lone 3 89 - 3 - HD2 HIS 51 - HZ PHE 92 lone 3 89 - 3 - Peak 114 from c13ar.peaks (6.90, 7.05, 131.01 ppm; 2.40 A): 2 out of 12 assignments used, quality = 1.00: HZ PHE 92 + QE PHE 92 OK 99 99 - 100 - 2.2=100 QD PHE 92 + QE PHE 92 OK 87 87 - 100 - 2.2=100 QD PHE 92 - QE PHE 392 OK 28 87 - 32 - 105=9, 2.4/154=3, 3.8/113=2, ~105=2...(10) HZ PHE 92 - QE PHE 392 OK 20 99 - 20 - 113=5, 3.8/105=3, ~105=2, ~113=2 HE22 GLN 59 - QE PHE 392 lone 6 93 - 7 - HE22 GLN 59 - QE PHE 92 lone 6 93 - 7 - H PHE 50 - QE PHE 392 lone 3 100 - 3 - H PHE 50 - QE PHE 92 lone 3 100 - 3 - HE22 GLN 107 - QE PHE 392 lone 1 100 - 1 - HE22 GLN 107 - QE PHE 92 lone 1 100 - 1 - HE22 GLN 64 - QE PHE 392 lone 0 60 - 1 - HE22 GLN 64 - QE PHE 92 lone 0 60 - 1 - Peak 115 from c13ar.peaks (6.55, 6.89, 128.40 ppm; 4.30 A): 2 out of 2 assignments used, quality = 0.66: QE TYR 52 + HZ PHE 392 OK 42 93 - 46 - 109/2.2=19, 140/3.8=12, 240/183=3, 3974/181=3...(10) QE TYR 52 + HZ PHE 92 OK 41 93 - 44 - 109/2.2=19, 140/3.8=12, 240/183=3, 3974/181=2...(9) Peak 116 from c13ar.peaks (4.62, 6.89, 128.40 ppm; 4.37 A): 2 out of 6 assignments used, quality = 0.82: HA PRO 58 + HZ PHE 392 OK 58 99 - 58 - 110/2.2=13, 2.3/168=12, ~2170=10, ~2175=9...(15) HA PRO 58 + HZ PHE 92 OK 57 99 - 58 - 110/2.2=13, 2.3/168=12, ~2170=9, ~2175=9...(14) HA ARG 78 - HZ PHE 392 lone 6 90 - 6 - 110/2.2=2, 3.6/325=1 HA ARG 78 - HZ PHE 92 lone 5 90 - 6 - 110/2.2=2, 3.6/325=1 HA GLU 125 - HZ PHE 92 lone 3 65 - 5 - 8.8/629=1 HA GLU 125 - HZ PHE 392 lone 3 65 - 4 - 8.8/629=1 Peak 117 from c13ar.peaks (3.93, 6.89, 128.40 ppm; 3.47 A): 6 out of 16 assignments used, quality = 0.86: HA ALA 116 + HZ PHE 392 OK 34 97 - 35 - 2.1/176=7, ~1657=6, 3893/2.2=5, ~964=4...(9) HA ALA 116 + HZ PHE 92 OK 34 97 - 35 - 2.1/176=7, ~1657=6, 3893/2.2=4, ~964=4...(9) HA ALA 115 + HZ PHE 392 OK 30 100 - 30 - ~1688=7, 2.1/178=6, ~180=4, 3893/2.2=4...(8) HA ALA 115 + HZ PHE 92 OK 30 100 - 30 - ~1688=7, 2.1/178=6, ~180=4, 3893/2.2=4...(8) HA GLN 59 + HZ PHE 392 OK 18 81 - 23 - 5.4/116=5, 4.9/168=4, 4.9/170=3, 2.5/170=2...(9) HA GLN 59 + HZ PHE 92 OK 18 81 - 22 - 5.4/116=5, 4.9/168=4, 4.9/170=3, 2.5/170=2...(9) HA LEU 89 - HZ PHE 92 lone 10 100 - 10 - 3192/3.8=2, 3168/5.8=2, 2935/8.2=1 HA LEU 89 - HZ PHE 392 lone 10 100 - 10 - 3192/3.8=2, 3168/5.8=1, 2935/8.2=1 HA LEU 65 - HZ PHE 92 lone 6 89 - 7 - 2385/3.8=3, 4.3/181=1 HA LEU 65 - HZ PHE 392 lone 6 89 - 7 - 2385/3.8=3, 4.3/181=1 QD PRO 38 - HZ PHE 392 lone 3 99 - 3 - QD PRO 38 - HZ PHE 92 lone 3 99 - 3 - QA GLY 106 - HZ PHE 392 lone 2 89 - 2 - QA GLY 106 - HZ PHE 92 lone 2 89 - 2 - HA GLN 82 - HZ PHE 392 lone 2 87 - 2 - HA GLN 82 - HZ PHE 92 lone 2 87 - 2 - Peak 119 from c13ar.peaks (7.12, 7.36, 113.93 ppm; 3.68 A): 4 out of 4 assignments used, quality = 0.93: HZ3 TRP 72 + HZ2 TRP 72 OK 66 89 - 74 - 4.3=64, 2.5/325=6, ~325=6, ~323=4...(8) HE3 TRP 72 + HZ2 TRP 72 OK 58 100 - 58 - 5.0=40, 325/2.5=12, 122/6.5=5, 124/6.5=5...(6) HE3 TRP 72 + HZ2 TRP 372 OK 35 100 - 35 - 325=5, 325/2.5=5, 5.3/128=4, ~324=3...(11) HZ3 TRP 72 + HZ2 TRP 372 OK 28 89 - 31 - 324/2.5=6, 2.5/325=4, 212/6.5=3, 5.9/128=3...(11) Peak 120 from c13ar.peaks (4.51, 7.40, 125.83 ppm; 3.94 A): 2 out of 8 assignments used, quality = 0.57: HA LEU 87 + HH2 TRP 372 OK 35 96 - 36 - 121/2.5=10, 3.9/3090=9, 3.9/205=6, 250/5.0=4...(8) HA LEU 87 + HH2 TRP 72 OK 34 96 - 36 - 121/2.5=10, 3.9/204=9, 3.9/205=5, 250/5.0=4...(8) HA ALA 95 - HH2 TRP 372 lone 5 97 - 5 - 121/2.5=2 HA ALA 95 - HH2 TRP 72 lone 5 97 - 5 - 121/2.5=2 HA PRO 38 - HH2 TRP 372 lone 4 93 - 4 - 121/2.5=1 HA PRO 38 - HH2 TRP 72 lone 4 93 - 4 - 121/2.5=1 HA CYS 49 - HH2 TRP 372 lone 3 78 - 4 - 6.0/1988=1, 7.3/1982=1 HA CYS 49 - HH2 TRP 72 lone 3 78 - 4 - 6.0/1988=1, 7.3/1982=1 Peak 121 from c13ar.peaks (4.50, 7.36, 113.93 ppm; 4.43 A): 2 out of 6 assignments used, quality = 0.78: HA LEU 87 + HZ2 TRP 372 OK 53 100 - 54 - 120/2.5=14, 3.9/192=8, 6.0/194=8, 250/2.8=8...(16) HA LEU 87 + HZ2 TRP 72 OK 53 100 - 53 - 120/2.5=14, 3.9/192=8, 6.0/194=8, 250/2.8=8...(16) HA ALA 95 - HZ2 TRP 372 lone 9 100 - 9 - 120/2.5=2, 250/2.8=2 HA ALA 95 - HZ2 TRP 72 lone 9 100 - 9 - 120/2.5=2, 250/2.8=2 HA PRO 38 - HZ2 TRP 372 lone 5 76 - 7 - 120/2.5=2, 250/2.8=1 HA PRO 38 - HZ2 TRP 72 lone 5 76 - 7 - 120/2.5=2, 250/2.8=1 Peak 122 from c13ar.peaks (3.31, 7.11, 120.14 ppm; 3.77 A): 2 out of 4 assignments used, quality = 0.92: HB2 TRP 72 + HE3 TRP 72 OK 83 97 - 86 - 4.2=71, 1.8/124=20, 212/2.5=13, ~214=9...(12) HB2 TRP 72 + HE3 TRP 372 OK 53 97 - 55 - 1.8/124=13, 212/2.5=11, 232/4.1=8, ~214=8...(16) QD ARG 123 - HE3 TRP 372 lone 3 96 - 3 - QD ARG 123 - HE3 TRP 72 lone 3 96 - 3 - Peak 123 from c13ar.peaks (3.12, 7.11, 120.14 ppm; 3.94 A): 4 out of 6 assignments used, quality = 0.72: HA CYS 69 + HE3 TRP 372 OK 40 98 - 41 - 213/2.5=10, 2553/4.1=8, 2537/5.1=8, 2536/4.1=6...(11) HA CYS 69 + HE3 TRP 72 OK 38 98 - 39 - 213/2.5=10, 2553/4.2=8, 2537/5.1=7, 2536/4.2=6...(9) HD3 ARG 108 + HE3 TRP 372 OK 14 83 - 17 - 213/2.5=5, 2638/4.1=3, 2637/4.1=2, 3653/5.9=2...(6) HD3 ARG 108 + HE3 TRP 72 OK 12 83 - 15 - 213/2.5=4, 2638/4.2=3, 2637/4.2=2, 3653/6.2=2...(6) HB2 PHE 92 - HE3 TRP 72 lone 3 76 - 3 - HB2 PHE 92 - HE3 TRP 372 lone 2 76 - 3 - Peak 124 from c13ar.peaks (2.77, 7.11, 120.14 ppm; 3.85 A): 2 out of 8 assignments used, quality = 0.95: HB3 TRP 72 + HE3 TRP 72 OK 89 99 - 90 - 4.2=76, 1.8/122=22, 214/2.5=14, ~212=11...(15) HB3 TRP 72 + HE3 TRP 372 OK 59 99 - 60 - 1.8/122=14, 214/2.5=12, 232/4.1=9, ~212=9...(17) HD3 ARG 78 - HE3 TRP 372 lone 4 100 - 4 - HD3 ARG 78 - HE3 TRP 72 lone 4 100 - 4 - QB TYR 52 - HE3 TRP 372 lone 2 95 - 2 - QB TYR 52 - HE3 TRP 72 lone 2 95 - 2 - HB2 ASP 37 - HE3 TRP 372 lone 1 81 - 1 - HB2 ASP 37 - HE3 TRP 72 lone 0 81 - 1 - Peak 125 from c13ar.peaks (1.62, 7.11, 120.14 ppm; 4.53 A): 4 out of 16 assignments used, quality = 0.76: QB ALA 43 + HE3 TRP 372 OK 45 98 - 46 - 1632/4.7=14, 1630/4.1=9, 223/5.1=9, 2633/4.1=7...(10) QB ALA 43 + HE3 TRP 72 OK 42 98 - 43 - 1632/5.1=13, 1630/4.2=9, 223/5.1=8, 2633/4.2=6...(9) QG ARG 48 + HE3 TRP 372 OK 14 100 - 14 - 1988/4.3=3, 1988/5.0=2, 2633/4.1=2, 2635/4.1=2...(7) QG ARG 48 + HE3 TRP 72 OK 13 100 - 13 - 1988/4.3=3, 1988/5.0=2, 223/5.1=2, 2633/4.2=2...(7) QB ALA 95 - HE3 TRP 372 lone 7 99 - 7 - 2633/4.1=2, 2635/4.1=1, 223/5.1=1 HG LEU 45 - HE3 TRP 372 lone 7 100 - 7 - 223/5.1=1, 2633/4.1=1, 2635/4.1=1, 258/5.3=1 QB ALA 95 - HE3 TRP 72 lone 7 99 - 7 - 2633/4.2=1, 2635/4.2=1, 223/5.1=1 HG LEU 45 - HE3 TRP 72 lone 7 100 - 7 - 223/5.1=1, 2633/4.2=1, 2635/4.2=1, 258/5.3=1 QG ARG 66 - HE3 TRP 72 lone 5 65 - 8 - 4.2/325=1 QG ARG 66 - HE3 TRP 372 lone 5 65 - 7 - HG2 LYS 80 - HE3 TRP 72 lone 3 100 - 3 - HG2 LYS 80 - HE3 TRP 372 lone 2 100 - 2 - QG ARG 46 - HE3 TRP 372 lone 1 60 - 1 - QG ARG 46 - HE3 TRP 72 lone 1 60 - 1 - ?HB3 LEU 73 - HE3 TRP 372 lone 0 46 - 1 - ?HB3 LEU 73 - HE3 TRP 72 lone 0 46 - 1 - Peak 127 from c13ar.peaks (10.33, 7.18, 126.87 ppm; 3.17 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HD1 TRP 72 OK 100 100 - 100 - 2.6=100 HE1 TRP 72 - HD1 TRP 372 OK 31 100 - 31 - 249=6, 5.2/219=3, 128/5.0=3, ~128=3...(13) Peak 128 from c13ar.peaks (10.33, 7.36, 113.93 ppm; 3.83 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HZ2 TRP 72 OK 100 100 - 100 - 2.8=100 HE1 TRP 72 - HZ2 TRP 372 OK 40 100 - 41 - 248=7, 135/2.5=6, 127/5.0=4, ~127=4...(14) Peak 129 from c13ar.peaks (9.18, 6.92, 131.53 ppm; 4.44 A): 2 out of 2 assignments used, quality = 0.92: H PHE 92 + QD PHE 92 OK 77 78 - 99 - 4.5=96, 3250/2.4=22, 421/4.5=10, 3.0/108=8...(27) H PHE 92 + QD PHE 392 OK 65 78 - 82 - 3250/2.5=16, 3247/2.5=14, 3243/3.7=12, 421/4.4=10...(36) Peak 130 from c13ar.peaks (7.76, 7.05, 131.01 ppm; 4.49 A): 5 out of 10 assignments used, quality = 0.93: H GLY 94 + QE PHE 392 OK 52 90 - 58 - 5.0/3290=9, 432/2.2=7, 437/4.4=7, 430/6.5=6...(24) H GLY 94 + QE PHE 92 OK 46 90 - 51 - 5.0/3290=9, 437/4.4=8, 432/2.2=7, 430/6.5=6...(17) H ALA 117 + QE PHE 392 OK 41 100 - 41 - 3.7/1657=9, 4.6/964=8, 6.1/1688=8, 3.6/3893=5...(10) H ALA 117 + QE PHE 92 OK 41 100 - 41 - 3.7/1657=9, 4.6/964=8, 6.1/1688=8, 3.6/3893=5...(10) H ALA 61 + QE PHE 392 OK 25 57 - 43 - 4.6/187=9, 2.9/1666=9, 869=4, 7.2/2309=3...(15) H ALA 61 - QE PHE 92 OK 24 57 - 42 - 4.6/187=9, 2.9/1666=9, 869=4, 7.2/2309=3...(15) H GLU 90 - QE PHE 92 OK 22 96 - 23 - 406/6.5=7, 403/8.6=3, 4.6/133=1, 6.3/111=1 H GLU 90 - QE PHE 392 OK 20 96 - 21 - 406/6.5=6, 4.6/133=1, 1147/8.1=1, 1148/8.1=1 H VAL 77 - QE PHE 392 poor 9 78 - 12 - 3.0/2771=5, 5.8/110=1 H VAL 77 - QE PHE 92 poor 8 78 - 11 - 3.0/2771=5, 5.8/110=1 Peak 131 from c13ar.peaks (7.88, 7.05, 131.01 ppm; 4.57 A): 2 out of 12 assignments used, quality = 0.57: H VAL 119 + QE PHE 392 OK 34 68 - 51 - 4.0/3973=14, 582=11, 4.0/3977=9, 4.0/157=4...(17) H VAL 119 + QE PHE 92 OK 34 68 - 50 - 4.0/3973=14, 582=10, 4.0/3977=9, 4.0/157=4...(17) H GLU 85 - QE PHE 392 lone 4 100 - 4 - H GLU 85 - QE PHE 92 lone 4 100 - 4 - H ALA 43 - QE PHE 392 lone 4 85 - 4 - 2.9/160=2 H ALA 43 - QE PHE 92 lone 4 85 - 4 - 2.9/160=1 H GLN 82 - QE PHE 392 lone 2 63 - 4 - HE21 GLN 71 - QE PHE 392 lone 2 93 - 3 - HE21 GLN 71 - QE PHE 92 lone 2 93 - 2 - H GLN 82 - QE PHE 92 lone 2 63 - 4 - H ALA 42 - QE PHE 392 lone 2 100 - 2 - H ALA 42 - QE PHE 92 lone 2 100 - 2 - Peak 132 from c13ar.peaks (8.11, 7.05, 131.01 ppm; 4.42 A): 4 out of 10 assignments used, quality = 0.96: H LEU 62 + QE PHE 392 OK 58 99 - 59 - 187=18, 186/2.2=8, 3.6/1666=8, 4.4/2309=7...(16) H LEU 62 + QE PHE 92 OK 57 99 - 58 - 187=17, 186/2.2=8, 3.6/1666=8, 4.4/2309=7...(15) H LEU 93 + QE PHE 92 OK 54 78 - 69 - 6.5=31, 4.4/154=11, 4.7/3290=10, 440/2.2=8...(20) H LEU 93 + QE PHE 392 OK 49 78 - 63 - 4.7/3290=9, 4.5/105=8, 4.4/154=7, 440/2.2=7...(27) H GLN 64 - QE PHE 392 OK 26 89 - 29 - 7.8/187=4, 7.5/2309=3, 106/2.2=3, 6.9/164=2...(10) H GLN 64 - QE PHE 92 OK 24 89 - 28 - 7.8/187=4, 7.5/2309=3, 106/2.2=3, 6.9/164=2...(10) H LEU 45 - QE PHE 392 OK 19 100 - 19 - 4.0/180=2, 5.2/160=2, 4.6/166=2, 106/2.2=1...(6) H LEU 45 - QE PHE 92 OK 18 100 - 18 - 4.0/180=2, 5.2/160=2, 4.6/166=2, 106/2.2=1...(6) H ALA 102 - QE PHE 392 lone 5 57 - 9 - 7.7/3580=4, 4.5/133=1 H ALA 102 - QE PHE 92 lone 5 57 - 9 - 7.7/3580=4, 4.5/133=1 Peak 133 from c13ar.peaks (8.50, 7.05, 131.01 ppm; 4.67 A): 4 out of 12 assignments used, quality = 0.97: H ALA 116 + QE PHE 392 OK 62 97 - 64 - 964=16, 3.7/1688=15, 2.9/1657=11, ~176=6...(12) H ALA 116 + QE PHE 92 OK 62 97 - 64 - 964=16, 3.7/1688=15, 2.9/1657=11, ~176=6...(12) H GLN 59 + QE PHE 392 OK 57 99 - 58 - 3.6/110=13, 4.1/2170=12, 4.1/2175=11, 164/2.2=5...(20) H GLN 59 + QE PHE 92 OK 57 99 - 57 - 3.6/110=13, 4.1/2170=11, 4.1/2175=11, 164/2.2=5...(20) H LEU 89 - QE PHE 92 OK 22 96 - 23 - ~3192=3, 468/2.2=3, 4.3/163=3, 473/4.4=3...(6) H LEU 89 - QE PHE 392 OK 22 96 - 23 - 468/2.2=3, ~3192=3, 4.3/163=3, 473/4.4=3...(6) H GLN 101 - QE PHE 392 OK 19 100 - 19 - 468/2.2=3, 1141/167=2, ~3521=2, 1140/165=2...(7) H GLN 101 - QE PHE 92 OK 18 100 - 18 - 468/2.2=3, 1141/167=2, ~3521=2, 1140/165=2...(6) H LEU 68 - QE PHE 392 lone 9 89 - 10 - 964=2 H LEU 68 - QE PHE 92 lone 8 89 - 9 - 964=2 H GLY 127 - QE PHE 92 lone 4 99 - 4 - H GLY 127 - QE PHE 392 lone 4 99 - 4 - Peak 134 from c13ar.peaks (9.93, 7.40, 125.83 ppm; 4.58 A): 2 out of 2 assignments used, quality = 0.48: HE ARG 48 + HH2 TRP 372 OK 28 100 - 28 - 1345=10, 2.5/1982=4, 1345/2.5=4, 2.9/1988=3...(8) HE ARG 48 + HH2 TRP 72 OK 28 100 - 28 - 1345=10, 2.5/1982=4, 1345/2.5=4, 2.9/1988=3...(8) Peak 135 from c13ar.peaks (10.33, 7.40, 125.83 ppm; 5.05 A): 1 out of 2 assignments used, quality = 1.00: HE1 TRP 72 + HH2 TRP 72 OK 100 100 - 100 - 5.0=100 HE1 TRP 72 - HH2 TRP 372 OK 40 100 - 41 - 128/2.5=13, 5.9/324=5, 127/6.6=5, 5.3/325=4...(10) Peak 136 from c13ar.peaks (7.96, 7.11, 120.14 ppm; 4.59 A): 0 out of 12 assignments used, low quality = 0.36: H ARG 70 - HE3 TRP 72 OK 20 100 - 20 - 3.6/123=12, 195/5.0=2, 222/8.8=2, 195/4.3=2...(6) H ARG 70 - HE3 TRP 372 OK 19 100 - 19 - 3.6/123=12, 195/5.0=2, 195/4.3=2, 7.4/208=1 H GLY 121 - HE3 TRP 372 lone 9 100 - 9 - 1316/4.1=6, 1316/124=1 H GLY 121 - HE3 TRP 72 lone 7 100 - 7 - 1316/4.2=6 H GLU 41 - HE3 TRP 372 lone 5 100 - 5 - 8.4/125=2, 730/4.1=1 H VAL 104 - HE3 TRP 72 lone 5 100 - 5 - 725/8.0=1 H GLU 41 - HE3 TRP 72 lone 5 100 - 5 - 8.4/125=2, 730/4.2=1 H VAL 104 - HE3 TRP 372 lone 4 100 - 4 - H ALA 115 - HE3 TRP 72 lone 4 93 - 4 - 1287/8.0=1, 1285/8.0=1 H ALA 115 - HE3 TRP 372 lone 1 93 - 1 - H GLY 128 - HE3 TRP 72 lone 0 81 - 1 - H GLY 128 - HE3 TRP 372 lone 0 81 - 1 - Peak 137 from c13ar.peaks (8.04, 7.11, 120.14 ppm; 4.64 A): 0 out of 10 assignments used, low quality = 0.24: H LEU 84 - HE3 TRP 372 OK 13 100 - 13 - 1082/8.6=4, 1082/211=3, 1081/8.6=2, 4.5/209=2 H LEU 84 - HE3 TRP 72 OK 12 100 - 12 - 1082/8.1=4, 1081/8.1=2, 4.5/209=2, 3097/3094=1 H CYS 49 - HE3 TRP 372 lone 3 90 - 4 - 4.3/125=2 H CYS 49 - HE3 TRP 72 lone 3 90 - 3 - 4.3/125=2 H ARG 78 - HE3 TRP 372 lone 3 89 - 3 - 1021/4.1=1 H ARG 78 - HE3 TRP 72 lone 3 89 - 3 - 1021/4.2=1 H ARG 108 - HE3 TRP 372 lone 3 65 - 4 - 6.2/123=2 H ARG 108 - HE3 TRP 72 lone 3 65 - 4 - 6.2/123=2 H GLY 106 - HE3 TRP 72 lone 1 76 - 1 - H GLY 106 - HE3 TRP 372 lone 1 76 - 1 - Peak 138 from c13ar.peaks (4.21, 7.36, 113.93 ppm; 4.79 A): 4 out of 18 assignments used, quality = 0.84: HA LEU 86 + HZ2 TRP 372 OK 48 76 - 63 - 3.6/194=16, 2.9/191=11, 5.4/121=9, 3.6/193=6...(20) HA LEU 86 + HZ2 TRP 72 OK 48 76 - 63 - 3.6/194=16, 2.9/191=11, 5.4/121=9, 3.6/193=6...(20) HA GLU 67 + HZ2 TRP 372 OK 24 100 - 24 - 2475/2.5=3, 5.4/139=2, 7.6/2538=2, 6.4/2524=1...(10) HA GLU 67 + HZ2 TRP 72 OK 23 100 - 23 - 2475/2.5=2, 5.4/139=2, 7.6/2538=1, 6.4/2524=1...(8) HA2 GLY 39 - HZ2 TRP 372 lone 7 100 - 7 - 1.8/139=1 HA2 GLY 39 - HZ2 TRP 72 lone 7 100 - 7 - 1.8/139=1 HA GLU 60 - HZ2 TRP 372 lone 6 97 - 6 - 5.0/1668=2 HA GLU 60 - HZ2 TRP 72 lone 6 97 - 6 - 5.0/1668=2 HA GLU 76 - HZ2 TRP 372 lone 5 83 - 6 - 8.1/2671=1 HA GLU 76 - HZ2 TRP 72 lone 5 83 - 6 - 8.1/2671=1 HA LEU 118 - HZ2 TRP 372 lone 3 81 - 3 - HA LEU 118 - HZ2 TRP 72 lone 3 81 - 3 - HA3 GLY 57 - HZ2 TRP 372 lone 2 100 - 2 - HA3 GLY 57 - HZ2 TRP 72 lone 2 100 - 2 - HA GLU 53 - HZ2 TRP 372 lone 2 83 - 2 - HA GLU 53 - HZ2 TRP 72 lone 2 83 - 2 - HA ALA 117 - HZ2 TRP 372 lone 1 63 - 2 - HA ALA 117 - HZ2 TRP 72 lone 1 63 - 2 - Peak 139 from c13ar.peaks (4.06, 7.36, 113.93 ppm; 4.98 A): 7 out of 18 assignments used, quality = 0.92: HA GLU 85 + HZ2 TRP 372 OK 33 97 - 34 - 6.3/194=9, 5.6/191=6, 5.4/138=6, 8.2/121=4...(8) HA GLU 85 + HZ2 TRP 72 OK 33 97 - 34 - 6.3/194=9, 5.6/191=6, 5.4/138=6, 8.2/121=4...(8) HA ALA 43 + HZ2 TRP 372 OK 32 92 - 35 - 2.1/1652=8, 6.9/199=8, ~258=5, 5.4/1843=4...(8) HA ALA 43 + HZ2 TRP 72 OK 32 92 - 34 - 2.1/1652=8, 6.9/199=8, ~258=5, 5.4/1843=4...(8) HA LEU 68 + HZ2 TRP 372 OK 31 100 - 31 - 4.9/2538=3, 3.0/2524=3, 6.1/186=3, 5.4/138=3...(11) HA LEU 68 + HZ2 TRP 72 OK 30 100 - 30 - 4.9/2538=3, 3.0/2524=3, 6.1/186=3, 5.4/138=3...(11) HA GLU 90 + HZ2 TRP 372 OK 18 71 - 26 - 2.5/188=5, ~201=4, 3.0/402=4, ~3205=3...(9) HA GLU 90 - HZ2 TRP 72 OK 18 71 - 25 - 2.5/188=5, ~201=4, 3.0/402=4, ~3205=3...(8) HA ALA 42 - HZ2 TRP 372 OK 14 100 - 14 - 5.0/1652=5, 7.8/1843=2, 53/5.0=2, 8.6/195=2 HA ALA 42 - HZ2 TRP 72 OK 14 100 - 14 - 5.0/1652=5, 7.8/1843=2, 53/5.0=2, 8.6/195=2 HA LEU 96 - HZ2 TRP 372 OK 13 100 - 13 - 5.7/189=2, 5.4/121=2, 3343/6.5=1, 6.0/3416=1 HA LEU 96 - HZ2 TRP 72 OK 13 100 - 13 - 5.7/189=2, 5.4/121=2, 3343/6.5=1, 6.0/3416=1 HA3 GLY 39 - HZ2 TRP 372 lone 10 100 - 9 - 53/5.0=2, 1.8/138=1 HA3 GLY 39 - HZ2 TRP 72 lone 9 100 - 9 - 53/5.0=2, 1.8/138=1 HD2 PRO 58 - HZ2 TRP 372 lone 2 60 - 3 - HD2 PRO 58 - HZ2 TRP 72 lone 2 60 - 3 - HA GLU 114 - HZ2 TRP 372 lone 2 71 - 3 - HA GLU 114 - HZ2 TRP 72 lone 2 71 - 3 - Peak 140 from c13ar.peaks (6.56, 6.92, 131.53 ppm; 4.66 A): 2 out of 2 assignments used, quality = 0.73: QE TYR 52 + QD PHE 392 OK 49 92 - 53 - 109/2.2=22, 115/3.8=15, 240/153=3, 109/105=2...(12) QE TYR 52 + QD PHE 92 OK 47 92 - 51 - 109/2.2=21, 115/3.8=15, 240/153=3, 239/148=2...(10) Peak 141 from c13ar.peaks (3.08, 6.92, 131.53 ppm; 3.42 A): 4 out of 10 assignments used, quality = 0.94: HB2 PHE 92 + QD PHE 92 OK 83 83 - 100 - 2.4=100 HB2 PHE 92 + QD PHE 392 OK 50 83 - 60 - 154/2.2=7, 4.0/129=7, 1.8/3244=6, 3248=5...(23) HD2 ARG 66 + QD PHE 392 OK 15 99 - 15 - 154/2.2=2, 8.4/2395=1, 429/4.6=1, 444/4.4=1...(6) HD2 ARG 66 + QD PHE 92 OK 14 99 - 14 - 154/2.2=2, 8.4/2395=1, 429/4.5=1, 444/4.5=1 HB2 CYS 49 - QD PHE 392 lone 10 100 - 10 - 2002/3.7=2, 154/2.2=2 HB2 CYS 49 - QD PHE 92 lone 9 100 - 9 - 2002/3.7=2, 154/2.2=2 HE2 LYS 80 - QD PHE 392 lone 4 100 - 4 - HE2 LYS 80 - QD PHE 92 lone 3 100 - 3 - HD2 ARG 78 - QD PHE 392 lone 2 85 - 3 - HD2 ARG 78 - QD PHE 92 lone 2 85 - 3 - Peak 142 from c13ar.peaks (2.33, 6.92, 131.53 ppm; 4.51 A): 6 out of 16 assignments used, quality = 0.68: HB VAL 88 + QD PHE 392 OK 22 100 - 22 - 1165/4.6=5, 2.1/2760=4, ~163=2, ~3150=2...(7) HB VAL 88 + QD PHE 92 OK 22 100 - 22 - 1165/4.5=5, 2.1/2760=4, ~163=3, ~3150=2...(7) HB2 LEU 87 + QD PHE 392 OK 17 100 - 17 - 1165/4.6=4, 6.9/2760=2, 8.6/3200=1, 7.9/3192=1 HB2 LEU 87 + QD PHE 92 OK 16 100 - 16 - 1165/4.5=4, 6.9/2760=2, 8.6/3200=1, 7.9/3192=1 QG GLU 99 + QD PHE 392 OK 14 96 - 15 - 6.5/3443=2, 6.6/1673=2, 7.0/3487=1, 7.8/3431=1 QG GLU 99 + QD PHE 92 OK 14 96 - 14 - 6.5/3443=2, 6.6/1673=2, 7.0/3487=1, 7.8/3431=1 HG3 GLU 60 - QD PHE 392 poor 7 63 - 11 - 6.4/144=2, 8.5/186=2, 7.8/164=1, ~156=1 HG3 GLU 60 - QD PHE 92 poor 7 63 - 11 - 6.4/144=2, 8.5/186=2, 7.8/164=1, ~156=1 QB GLN 107 - QD PHE 392 lone 3 65 - 5 - 8.3/3579=1 QB GLN 107 - QD PHE 92 lone 3 65 - 5 - 8.3/3579=1 HB2 PRO 126 - QD PHE 392 lone 3 93 - 3 - HB2 PRO 126 - QD PHE 92 lone 3 93 - 3 - QG GLU 125 - QD PHE 392 lone 2 78 - 3 - QG GLU 125 - QD PHE 92 lone 2 78 - 3 - HG2 GLU 41 - QD PHE 392 lone 1 97 - 1 - HG2 GLU 41 - QD PHE 92 lone 1 97 - 1 - Peak 143 from c13ar.peaks (2.33, 7.22, 131.53 ppm; 4.80 A): 0 out of 0 assignments used, low quality = 0.00: Peak 144 from c13ar.peaks (1.91, 6.92, 131.53 ppm; 3.52 A): 8 out of 26 assignments used, quality = 0.91: HB2 LEU 93 + QD PHE 92 OK 41 83 - 50 - 6.9=13, 3.1/3289=6, ~3290=5, 2.9/1864=4...(15) HB2 LEU 93 + QD PHE 392 OK 41 83 - 50 - 3.1/3289=6, ~3290=5, 158/2.2=4, 2.9/1864=4...(22) QB ALA 61 + QD PHE 392 OK 30 89 - 34 - 1666/2.2=7, 3.6/186=4, 6.0/147=3, 1166/4.6=2...(11) QB ALA 61 + QD PHE 92 OK 30 89 - 34 - 1666/2.2=6, 3.6/186=4, 6.0/147=3, 1166/4.5=3...(11) HB3 PRO 112 + QD PHE 392 OK 17 100 - 17 - 158/2.2=2, 2.3/108=1, 1.8/152=1, 1166/4.6=1 HB3 PRO 112 + QD PHE 92 OK 17 100 - 17 - 158/2.2=2, 2.3/108=1, 1.8/152=1, 1166/4.5=1 QB ARG 46 + QD PHE 392 OK 12 93 - 13 - 6.0/3200=1, 158/2.2=1, 2.5/108=1, ~662=1 QB ARG 46 + QD PHE 92 OK 11 93 - 12 - 6.0/3200=1, 158/2.2=1 HG LEU 118 - QD PHE 392 poor 9 73 - 13 - 7.5/151=2, 5.3/627=2, 2.1/150=2, 158/2.2=2...(6) HG LEU 118 - QD PHE 92 poor 9 73 - 12 - 7.5/151=2, 5.3/627=2, 2.1/150=2, 158/2.2=2...(6) HB3 GLU 113 - QD PHE 392 lone 8 99 - 8 - 7.6/1687=1, 158/2.2=1 HB3 GLU 113 - QD PHE 92 lone 8 99 - 8 - 7.6/1687=1, 158/2.2=1 HB2 ARG 74 - QD PHE 392 lone 7 97 - 7 - 7.0/147=1 HB3 ARG 103 - QD PHE 392 lone 6 99 - 6 - 4.8/3579=2, 158/2.2=1 HB2 ARG 74 - QD PHE 92 lone 6 97 - 7 - HB3 ARG 103 - QD PHE 92 lone 6 99 - 6 - 4.8/3579=2, 158/2.2=1 HB3 PRO 109 - QD PHE 392 lone 3 73 - 4 - HB3 PRO 109 - QD PHE 92 lone 3 73 - 4 - HG LEU 122 - QD PHE 92 lone 2 73 - 3 - HG LEU 122 - QD PHE 392 lone 2 73 - 3 - HB3 GLU 125 - QD PHE 392 lone 2 71 - 3 - HB3 GLU 125 - QD PHE 92 lone 2 71 - 2 - HB2 ARG 124 - QD PHE 392 lone 1 95 - 2 - HB2 ARG 124 - QD PHE 92 lone 1 95 - 1 - HB3 GLU 81 - QD PHE 392 lone 1 60 - 1 - HB3 GLU 81 - QD PHE 92 lone 1 60 - 1 - Peak 145 from c13ar.peaks (1.41, 6.92, 131.53 ppm; 3.29 A): 6 out of 10 assignments used, quality = 0.86: HG LEU 62 + QD PHE 392 OK 37 83 - 44 - 2.1/147=7, 180/2.2=6, ~2309=4, ~166=4...(15) HG LEU 62 + QD PHE 92 OK 36 83 - 44 - 2.1/147=7, 180/2.2=6, ~2309=4, ~166=4...(15) QB ALA 115 + QD PHE 392 OK 35 99 - 36 - 1688/2.2=11, 1687=10, 178/3.8=4, ~3893=2...(8) QB ALA 115 + QD PHE 92 OK 34 99 - 35 - 1688/2.2=11, 1687=10, 178/3.8=4, ~3893=2...(7) HB3 LEU 45 + QD PHE 392 OK 11 76 - 14 - 3.1/3200=2, 180/2.2=2 HB3 LEU 45 + QD PHE 92 OK 10 76 - 14 - 3.1/3200=2, 180/2.2=2 QB ALA 55 - QD PHE 392 lone 3 83 - 3 - QB ALA 55 - QD PHE 92 lone 3 83 - 3 - ?HB3 LEU 73 - QD PHE 392 lone 1 75 - 1 - ?HB3 LEU 73 - QD PHE 92 lone 1 75 - 1 - Peak 147 from c13ar.peaks (0.29, 6.92, 131.53 ppm; 3.74 A): 4 out of 8 assignments used, quality = 0.95: QD2 LEU 62 + QD PHE 392 OK 65 100 - 65 - 2308=10, 2309/2.2=9, 2.1/145=8, 2317/4.6=8...(18) QD2 LEU 62 + QD PHE 92 OK 64 100 - 64 - 2308=10, 2309/2.2=9, 2.1/145=8, 2317/4.5=8...(17) QD1 LEU 73 + QD PHE 392 OK 38 99 - 38 - 166/2.2=5, 3.1/149=4, 2.1/149=4, 3238/2.5=3...(14) QD1 LEU 73 + QD PHE 92 OK 37 99 - 37 - 166/2.2=5, 3.1/149=4, 2.1/149=4, 3238/2.4=3...(13) HB3 ARG 44 - QD PHE 392 OK 17 99 - 17 - 166/2.2=2, 3238/2.5=1, 1173/4.4=1, 3228/3.7=1...(7) HB3 ARG 44 - QD PHE 92 OK 16 99 - 16 - 166/2.2=2, 3238/2.4=1, 1173/4.5=1, 1172/4.5=1...(7) ?HB3 LEU 73 - QD PHE 392 lone 0 40 - 1 - ?HB3 LEU 73 - QD PHE 92 lone 0 40 - 1 - Peak 148 from c13ar.peaks (0.54, 6.92, 131.53 ppm; 3.90 A): 2 out of 4 assignments used, quality = 0.95: QD1 LEU 96 + QD PHE 392 OK 78 100 - 78 - 165/2.2=15, 2.1/153=14, ~167=10, 3353=10...(29) QD1 LEU 96 + QD PHE 92 OK 76 100 - 76 - 165/2.2=14, 2.1/153=14, ~167=10, 3353=10...(27) ?HB3 LEU 73 - QD PHE 392 OK 20 76 - 26 - 165/2.2=4, 768/4.4=3, 182/3.8=3, 3261/6.0=2...(7) ?HB3 LEU 73 - QD PHE 92 OK 19 76 - 24 - 165/2.2=4, 768/4.5=3, 182/3.8=3, 3261/6.1=2...(6) Peak 149 from c13ar.peaks (0.77, 6.92, 131.53 ppm; 3.14 A): 8 out of 8 assignments used, quality = 0.92: QD1 LEU 65 + QD PHE 392 OK 36 83 - 43 - 2395=9, 2.1/2402=6, 164/2.2=5, 2401/4.6=5...(12) QD1 LEU 65 + QD PHE 92 OK 35 83 - 42 - 2395=9, 2.1/2402=6, 2401/4.5=5, 164/2.2=5...(13) QD2 LEU 93 + QD PHE 392 OK 29 73 - 40 - 3290/2.2=5, 3289=5, 2.1/3296=3, 3.1/144=3...(19) QD2 LEU 93 + QD PHE 92 OK 26 73 - 36 - 6.9=10, 3290/2.2=6, 2.1/3296=3, 3.1/144=3...(12) ?HB3 LEU 73 + QD PHE 392 OK 25 97 - 26 - 164/2.2=4, 3233/2.5=3, 3230/3.7=3, 3234/2.5=3...(8) ?HB3 LEU 73 + QD PHE 92 OK 24 97 - 25 - 164/2.2=4, 3234/2.4=3, 3230/3.7=3, 3233/2.4=3...(8) HG LEU 73 + QD PHE 392 OK 19 87 - 22 - 2.1/147=4, 164/2.2=3, ~166=2, 3.0/148=2...(8) HG LEU 73 + QD PHE 92 OK 18 87 - 21 - 2.1/147=4, 164/2.2=3, ~166=2, 3.0/148=2...(8) Peak 150 from c13ar.peaks (0.91, 6.92, 131.53 ppm; 3.72 A): 5 out of 22 assignments used, quality = 0.93: HB3 LEU 96 + QD PHE 392 OK 55 95 - 58 - 3.2/153=11, 3.2/148=10, ~167=7, ~165=6...(17) HB3 LEU 96 + QD PHE 92 OK 54 95 - 57 - 3.2/153=10, 3.2/148=10, ~167=7, ~165=6...(17) QD1 LEU 93 + QD PHE 392 OK 33 63 - 53 - 2.1/3289=8, ~3290=7, 2.1/3284=4, 3.1/144=4...(23) QD1 LEU 93 + QD PHE 92 OK 32 63 - 51 - 6.9=16, 2.1/3289=8, ~3290=7, 2.1/3284=4...(13) QG1 VAL 88 + QD PHE 392 OK 27 100 - 27 - 2769/4.6=6, 2.1/142=4, 2760=3, 6.5/3200=2...(10) QG1 VAL 88 - QD PHE 92 OK 26 100 - 26 - 2769/4.5=6, 2.1/142=4, 2760=3, ~163=2...(9) QG2 ILE 100 - QD PHE 392 OK 24 99 - 24 - 1673=3, 3465/153=2, 3.0/3487=2, 1609/148=2...(8) QG2 ILE 100 - QD PHE 92 OK 24 99 - 24 - 1673=3, 3465/153=2, 3.0/3487=2, 1609/148=2...(8) QD2 LEU 118 - QD PHE 392 OK 22 99 - 22 - 6.3/151=4, 4.9/627=2, 3914/3.8=2, 3914=2...(8) QD2 LEU 118 - QD PHE 92 OK 22 99 - 22 - 6.3/151=4, 4.9/627=2, 3914/3.8=2, 3914=2...(8) QD1 LEU 118 - QD PHE 392 OK 15 71 - 21 - 6.3/151=4, 3923/4.4=2, 4.9/627=2, 2.1/3914=2...(9) QD1 LEU 118 - QD PHE 92 OK 15 71 - 21 - 6.3/151=4, 3923/4.5=2, 4.9/627=2, 2.1/3914=2...(9) QD1 ILE 100 - QD PHE 392 OK 10 65 - 16 - 3.0/1673=3, 3487=2, 3472/153=2, 3485/140=1 QD1 ILE 100 - QD PHE 92 OK 10 65 - 16 - 3.0/1673=3, 3487=2, 3472/153=2, 3485/140=1 QG1 VAL 77 - QD PHE 392 lone 8 100 - 8 - ~2771=3, 2769/4.6=1, 2760=1 QG1 VAL 77 - QD PHE 92 lone 8 100 - 8 - ~2771=2, 2769/4.5=1, 2760=1 QD2 LEU 86 - QD PHE 392 lone 6 89 - 7 - 6.5/142=1 QD2 LEU 86 - QD PHE 92 lone 6 89 - 7 - 6.5/142=1 QG2 VAL 77 - QD PHE 392 lone 6 81 - 7 - ~2771=3, 2.1/2760=1 QG2 VAL 77 - QD PHE 92 lone 6 81 - 7 - ~2771=2 ?HB3 LEU 73 - QD PHE 392 lone 4 100 - 4 - ?HB3 LEU 73 - QD PHE 92 lone 4 100 - 3 - Peak 151 from c13ar.peaks (1.07, 6.92, 131.53 ppm; 4.13 A): 2 out of 6 assignments used, quality = 0.52: QG1 VAL 119 + QD PHE 392 OK 31 65 - 47 - 3973/2.2=11, ~3977=7, 2.1/3976=6, 3972=5...(12) QG1 VAL 119 + QD PHE 92 OK 31 65 - 47 - 3973/2.2=12, ~3977=7, 2.1/3976=6, 3972=5...(12) QD1 LEU 68 - QD PHE 92 lone 8 83 - 10 - 2509=3, 2513/4.5=1 QD1 LEU 68 - QD PHE 392 lone 8 83 - 10 - 2509=3, 2513/4.4=1 ?HB3 LEU 73 - QD PHE 92 lone 4 100 - 4 - ?HB3 LEU 73 - QD PHE 392 lone 4 100 - 4 - Peak 152 from c13ar.peaks (2.08, 6.92, 131.53 ppm; 4.22 A): 4 out of 28 assignments used, quality = 0.92: HB3 PRO 58 + QD PHE 392 OK 56 98 - 57 - 2175/2.2=12, ~2170=10, ~110=9, 2174=8...(14) HB3 PRO 58 + QD PHE 92 OK 56 98 - 57 - 2175/2.2=12, ~2170=10, ~110=9, 2174=8...(13) HG3 PRO 97 + QD PHE 392 OK 36 90 - 40 - 6.5/153=6, 6.5/148=5, ~155=5, 1.8/3431=5...(14) HG3 PRO 97 + QD PHE 92 OK 35 90 - 39 - 6.5/153=6, 6.5/148=5, ~155=5, 1.8/3431=4...(14) QB GLN 59 - QD PHE 92 OK 22 68 - 33 - 3.3/164=3, 159/2.2=3, ~133=3, 5.6/2174=3...(15) QB GLN 59 - QD PHE 392 OK 22 68 - 33 - 3.3/164=3, 159/2.2=3, ~133=3, 5.6/2174=3...(15) HB2 PRO 112 - QD PHE 392 OK 19 93 - 21 - 1.8/144=3, 2.3/108=2, ~158=2, 159/2.2=2...(6) HB2 PRO 112 - QD PHE 92 OK 19 93 - 21 - 1.8/144=3, 2.3/108=2, ~158=2, 159/2.2=2 HG3 PRO 98 - QD PHE 392 OK 13 87 - 15 - 2.3/3443=4, 7.0/3431=1, 7.7/3427=1, 7.7/3422=1 HG3 PRO 98 - QD PHE 92 OK 13 87 - 15 - 2.3/3443=4, 7.0/3431=1, 7.7/3427=1, 7.7/3422=1 QB GLN 105 - QD PHE 392 OK 12 97 - 12 - 4.6/3579=3, 159/2.2=1, ~156=1, 5.4/3571=1 QB GLU 114 - QD PHE 392 OK 12 57 - 21 - 5.0/1687=6, 159/2.2=2, 6.7/965=2, 7.0/1656=2...(8) QB GLN 105 - QD PHE 92 OK 12 97 - 12 - 4.6/3579=3, 159/2.2=1, ~156=1, 5.4/3571=1 QB GLU 114 - QD PHE 92 OK 12 57 - 21 - 5.0/1687=6, 159/2.2=2, 7.0/1656=2, 6.7/965=2...(8) HB2 GLN 101 - QD PHE 392 poor 9 65 - 15 - 3.0/3521=2, 2.9/4101=2, 4.1/468=1, 6.7/1673=1...(6) HB2 GLN 101 - QD PHE 92 poor 9 65 - 15 - 3.0/3521=2, 2.9/4101=2, 4.1/468=1, 6.7/1673=1...(6) QB PRO 75 - QD PHE 392 lone 8 100 - 8 - QB PRO 75 - QD PHE 92 lone 8 100 - 8 - 2.0/3284=1 HG2 PRO 109 - QD PHE 392 lone 3 78 - 4 - HG2 PRO 109 - QD PHE 92 lone 3 78 - 4 - QG PRO 126 - QD PHE 392 lone 3 90 - 3 - QG PRO 126 - QD PHE 92 lone 3 90 - 3 - HB2 GLU 125 - QD PHE 392 lone 3 71 - 4 - HB2 GLU 125 - QD PHE 92 lone 3 71 - 4 - HB3 PRO 38 - QD PHE 392 lone 2 100 - 2 - HB3 PRO 38 - QD PHE 92 lone 2 100 - 2 - HG3 PRO 40 - QD PHE 392 lone 1 65 - 1 - HG3 PRO 40 - QD PHE 92 lone 1 65 - 1 - Peak 153 from c13ar.peaks (-0.07, 6.92, 131.53 ppm; 4.53 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 96 + QD PHE 392 OK 82 99 - 83 - 167/2.2=20, 2.1/148=18, 183/3.8=15, ~165=12...(30) QD2 LEU 96 + QD PHE 92 OK 80 99 - 81 - 167/2.2=20, 2.1/148=17, 183/3.8=15, ~165=12...(29) Peak 154 from c13ar.peaks (3.08, 7.05, 131.01 ppm; 3.78 A): 2 out of 10 assignments used, quality = 0.75: HB2 PHE 92 + QE PHE 92 OK 60 83 - 72 - 4.4=62, 3250/6.5=5, 3.0/111=4, 444/6.5=4...(9) HB2 PHE 92 + QE PHE 392 OK 39 83 - 47 - 2.4/105=11, 141/2.2=10, ~3244=5, 3.0/111=3...(13) HB2 CYS 49 - QE PHE 392 lone 9 100 - 9 - 141/2.2=2, 2002/5.6=2, 2006/2.2=1 HB2 CYS 49 - QE PHE 92 lone 9 100 - 9 - 141/2.2=2, 2002/5.6=2, 2006/2.2=1 HD2 ARG 66 - QE PHE 392 lone 9 99 - 9 - 141/2.2=3 HD2 ARG 66 - QE PHE 92 lone 8 99 - 8 - 141/2.2=3 HE2 LYS 80 - QE PHE 392 lone 3 100 - 3 - HD2 ARG 78 - QE PHE 392 lone 3 85 - 4 - 4.9/110=1 HD2 ARG 78 - QE PHE 92 lone 3 85 - 4 - 4.9/110=1 HE2 LYS 80 - QE PHE 92 lone 3 100 - 3 - Peak 155 from c13ar.peaks (3.21, 7.05, 131.01 ppm; 4.47 A): 4 out of 12 assignments used, quality = 0.67: HD3 PRO 97 + QE PHE 392 OK 28 65 - 43 - 5.3/167=10, 5.3/165=9, 5.9/160=5, ~3427=4...(14) HD3 PRO 97 + QE PHE 92 OK 28 65 - 43 - 5.3/167=10, 5.3/165=9, 5.9/160=5, ~3427=3...(14) HA LEU 73 + QE PHE 392 OK 21 68 - 30 - 3.0/162=6, 4.0/166=5, 3.0/164=4, 4.3/164=3...(8) HA LEU 73 + QE PHE 92 OK 20 68 - 29 - 3.0/162=5, 4.0/166=5, 3.0/164=4, 4.3/164=3...(8) QD ARG 74 - QE PHE 392 lone 7 93 - 8 - 7.5/166=2, 7.8/162=1, 3.2/158=1 QD ARG 74 - QE PHE 92 lone 7 93 - 7 - 7.5/166=2, 7.8/162=1, 3.2/158=1 HD2 ARG 44 - QE PHE 392 lone 4 68 - 5 - 3.9/166=2 HD2 ARG 44 - QE PHE 92 lone 3 68 - 5 - 3.9/166=2 HD2 ARG 70 - QE PHE 392 lone 2 85 - 2 - HD2 ARG 70 - QE PHE 92 lone 2 85 - 2 - QD ARG 124 - QE PHE 392 lone 2 96 - 2 - QD ARG 124 - QE PHE 92 lone 2 96 - 2 - Peak 156 from c13ar.peaks (2.39, 7.05, 131.01 ppm; 4.20 A): 3 out of 20 assignments used, quality = 0.94: HB2 PRO 58 + QE PHE 392 OK 71 100 - 72 - 2170=15, 2.3/110=14, 1.8/2175=12, 168/2.2=12...(22) HB2 PRO 58 + QE PHE 92 OK 71 100 - 71 - 2170=14, 2.3/110=13, 1.8/2175=12, 168/2.2=12...(22) HG2 GLU 114 + QE PHE 392 OK 24 100 - 24 - 6.3/1688=6, 8.0/964=3, 168/2.2=3, 1.8/157=2...(10) HG2 GLU 114 - QE PHE 92 OK 24 100 - 24 - 6.3/1688=6, 8.0/964=3, 168/2.2=3, 1.8/157=2...(10) QG GLN 105 - QE PHE 392 OK 17 97 - 18 - 5.4/3580=6, 2.1/159=1, 3.3/111=1, 168/2.2=1 QG GLN 105 - QE PHE 92 OK 17 97 - 17 - 5.4/3580=6, 2.1/159=1, 3.3/111=1, 168/2.2=1 HG2 GLU 60 - QE PHE 392 OK 15 89 - 16 - 6.4/1666=3, 5.2/869=3, 8.5/187=2, 7.8/133=1...(7) HG2 GLU 60 - QE PHE 92 OK 14 89 - 16 - 6.4/1666=3, 5.2/869=3, 8.5/187=2, 7.8/133=1...(6) HB2 PRO 98 - QE PHE 392 OK 14 97 - 15 - 3443/2.2=4, 3443/2.2=2, 8.0/155=2, 2.3/159=1 HB2 PRO 98 - QE PHE 92 OK 14 97 - 15 - 3443/2.2=4, 3443/2.2=2, 8.0/155=2 HG2 GLN 101 - QE PHE 392 OK 14 92 - 15 - 8.7/3580=2, ~4101=2, 3505/167=2, 3503/165=1...(6) HG2 GLN 101 - QE PHE 92 OK 14 92 - 15 - 8.7/3580=2, ~4101=2, 3505/167=2, 3503/165=1...(6) HG2 GLU 76 - QE PHE 392 lone 5 100 - 5 - 6.8/2771=2 HG2 GLU 76 - QE PHE 92 lone 5 100 - 5 - 6.8/2771=2 HG2 GLU 67 - QE PHE 392 lone 4 92 - 4 - HG2 GLU 67 - QE PHE 92 lone 4 92 - 4 - HG2 GLU 85 - QE PHE 392 lone 3 100 - 3 - HG2 GLU 85 - QE PHE 92 lone 3 100 - 3 - HG2 GLU 81 - QE PHE 392 lone 1 63 - 2 - HG2 GLU 81 - QE PHE 92 lone 1 63 - 2 - Peak 157 from c13ar.peaks (2.28, 7.05, 131.01 ppm; 4.05 A): 4 out of 28 assignments used, quality = 0.96: HB VAL 119 + QE PHE 392 OK 60 98 - 62 - 2.1/3973=17, ~174=10, 2.1/3977=10, ~181=9...(13) HB VAL 119 + QE PHE 92 OK 60 98 - 62 - 2.1/3973=17, ~174=10, 2.1/3977=10, ~181=9...(13) HG2 PRO 58 + QE PHE 392 OK 48 87 - 55 - 2.3/2170=12, 2.3/2175=11, 3.8/110=9, ~168=7...(14) HG2 PRO 58 + QE PHE 92 OK 47 87 - 55 - 2.3/2170=12, 2.3/2175=11, 3.8/110=9, ~168=6...(14) HG2 PRO 97 - QE PHE 392 OK 38 100 - 38 - 2.3/155=7, 6.5/167=6, 6.5/165=5, 3431/2.2=4...(13) HG2 PRO 97 - QE PHE 92 OK 37 100 - 37 - 2.3/155=7, 6.5/167=6, 6.5/165=5, 3431/2.2=4...(13) HG3 GLU 114 - QE PHE 392 OK 22 98 - 23 - 6.3/1688=5, 1.8/156=3, 8.0/964=3, ~168=2...(8) HG3 GLU 114 - QE PHE 92 OK 22 98 - 22 - 6.3/1688=5, 1.8/156=3, 8.0/964=2, ~168=2...(8) HB2 GLN 64 - QE PHE 392 OK 13 100 - 13 - 4.0/132=2, 7.1/164=2, 1175/6.4=1, 8.9/2309=1...(6) HB2 LEU 89 - QE PHE 92 OK 13 95 - 14 - ~3200=3, ~3192=2, 5.7/163=1, 4.6/130=1 HB2 LEU 89 - QE PHE 392 OK 13 95 - 14 - ~3200=3, ~3192=2, 5.7/163=1, 4.0/133=1 HB2 GLN 64 - QE PHE 92 OK 13 100 - 13 - 4.0/132=2, 7.1/164=2, 8.9/2309=1, 1175/6.5=1...(6) QG GLU 54 - QE PHE 392 lone 6 92 - 6 - 2190/109=2 QG GLU 54 - QE PHE 92 lone 6 92 - 6 - 2190/109=2 HG3 GLU 76 - QE PHE 392 lone 5 100 - 5 - 6.8/2771=1 QB GLN 107 - QE PHE 392 lone 5 83 - 5 - 8.3/3580=2 QB GLN 107 - QE PHE 92 lone 4 83 - 5 - 8.3/3580=2 HG3 GLU 76 - QE PHE 92 lone 4 100 - 4 - 6.8/2771=1 HB2 PRO 38 - QE PHE 392 lone 4 96 - 4 - HB2 PRO 38 - QE PHE 92 lone 4 96 - 4 - HG3 GLU 67 - QE PHE 392 lone 3 71 - 4 - HG3 GLU 67 - QE PHE 92 lone 3 71 - 4 - HG3 GLU 85 - QE PHE 392 lone 3 83 - 3 - HG3 GLU 85 - QE PHE 92 lone 3 83 - 3 - QG GLU 125 - QE PHE 392 lone 2 71 - 3 - QG GLU 125 - QE PHE 92 lone 2 71 - 3 - HG2 PRO 40 - QE PHE 392 lone 2 96 - 2 - HG2 PRO 40 - QE PHE 92 lone 2 96 - 2 - Peak 158 from c13ar.peaks (1.91, 7.05, 131.01 ppm; 3.31 A): 8 out of 26 assignments used, quality = 0.87: HB2 LEU 93 + QE PHE 392 OK 32 83 - 38 - 3.1/3290=7, 144/2.2=4, ~3289=3, ~1864=2...(16) QB ALA 61 + QE PHE 392 OK 31 89 - 35 - 1666=8, 3.6/187=6, 144/2.2=3, 171/2.2=3...(12) QB ALA 61 + QE PHE 92 OK 31 89 - 35 - 1666=8, 3.6/187=6, 144/2.2=3, 171/2.2=3...(12) HB2 LEU 93 + QE PHE 92 OK 30 83 - 36 - 3.1/3290=7, 144/2.2=4, ~3289=3, ~1864=2...(13) HB3 PRO 112 + QE PHE 392 OK 14 100 - 14 - 144/2.2=2, 2.3/111=2, 171/2.2=1, 1.8/159=1 HB3 PRO 112 + QE PHE 92 OK 14 100 - 14 - 144/2.2=2, 2.3/111=2, 171/2.2=1, 1.8/159=1 HG LEU 118 + QE PHE 392 OK 11 73 - 15 - 5.3/582=3, 7.5/3973=2, 171/2.2=2, 7.5/3977=1...(6) HG LEU 118 + QE PHE 92 OK 11 73 - 15 - 5.3/582=3, 7.5/3973=2, 171/2.2=2, 7.5/3977=1...(6) HB3 GLU 113 - QE PHE 392 lone 9 99 - 9 - 7.6/1688=2 HB3 GLU 113 - QE PHE 92 lone 9 99 - 9 - 7.6/1688=2 QB ARG 46 - QE PHE 392 lone 8 93 - 8 - 144/2.2=1 HB3 ARG 103 - QE PHE 392 lone 8 99 - 8 - 4.8/3580=4 QB ARG 46 - QE PHE 92 lone 7 93 - 8 - 144/2.2=1 HB3 ARG 103 - QE PHE 92 lone 7 99 - 8 - 4.8/3580=4 HB2 ARG 74 - QE PHE 392 lone 7 97 - 7 - 5.9/155=1 HB2 ARG 74 - QE PHE 92 lone 7 97 - 7 - 5.9/155=1 HB3 PRO 109 - QE PHE 392 lone 3 73 - 4 - HB3 PRO 109 - QE PHE 92 lone 3 73 - 4 - HB3 GLU 125 - QE PHE 392 lone 2 71 - 3 - HB3 GLU 125 - QE PHE 92 lone 2 71 - 3 - HB2 ARG 124 - QE PHE 392 lone 1 95 - 1 - HB2 ARG 124 - QE PHE 92 lone 1 95 - 1 - HG LEU 122 - QE PHE 92 lone 1 73 - 2 - HG LEU 122 - QE PHE 392 lone 1 73 - 2 - HB3 GLU 81 - QE PHE 392 lone 1 60 - 1 - HB3 GLU 81 - QE PHE 92 lone 1 60 - 1 - Peak 159 from c13ar.peaks (2.09, 7.05, 131.01 ppm; 3.99 A): 5 out of 24 assignments used, quality = 0.95: HB3 PRO 58 + QE PHE 392 OK 58 92 - 63 - 2.3/110=12, 1.8/2170=12, 2175=10, ~116=8...(17) HB3 PRO 58 + QE PHE 92 OK 58 92 - 63 - 2.3/110=12, 1.8/2170=12, 2175=10, ~116=8...(18) QB GLN 59 + QE PHE 392 OK 34 83 - 41 - 5.2/110=7, 5.6/2170=6, 5.6/2175=6, 3.3/133=4...(14) QB GLN 59 + QE PHE 92 OK 33 83 - 40 - 5.2/110=6, 5.6/2170=6, 5.6/2175=6, 3.3/133=4...(14) HG3 PRO 97 + QE PHE 392 OK 33 97 - 34 - 2.3/155=6, 6.5/167=5, 6.5/165=5, 1.8/157=3...(11) HG3 PRO 97 - QE PHE 92 OK 32 97 - 33 - 2.3/155=6, 6.5/167=5, 6.5/165=5, 1.8/157=3...(11) QB GLU 114 - QE PHE 392 OK 21 73 - 29 - 5.0/1688=8, 6.7/964=4, 7.0/1657=3, 5.3/3893=2...(10) QB GLU 114 - QE PHE 92 OK 21 73 - 29 - 5.0/1688=8, 6.7/964=4, 7.0/1657=3, 5.3/3893=2...(10) HB2 PRO 112 - QE PHE 392 OK 20 99 - 20 - 1.8/158=3, 2.3/111=2, ~144=2, 152/2.2=2...(6) HB2 PRO 112 - QE PHE 92 OK 19 99 - 20 - 1.8/158=3, 2.3/111=2, ~144=2, 152/2.2=2...(6) QB GLN 105 - QE PHE 392 OK 16 100 - 16 - 4.6/3580=7, 2.1/156=2, 2.5/111=2 QB GLN 105 - QE PHE 92 OK 16 100 - 16 - 4.6/3580=7, 2.1/156=2, 2.5/111=1 HG3 PRO 98 - QE PHE 392 OK 12 96 - 12 - ~3443=2, 7.7/155=2, 2.3/156=1, 152/2.2=1 HG3 PRO 98 - QE PHE 92 OK 11 96 - 12 - ~3443=2, 7.7/155=2, 2.3/156=1, 152/2.2=1 QB PRO 75 - QE PHE 392 lone 9 100 - 9 - 7.2/2771=1 QB PRO 75 - QE PHE 92 lone 9 100 - 9 - 7.2/2771=1 HG2 PRO 109 - QE PHE 392 lone 4 90 - 5 - HG2 PRO 109 - QE PHE 92 lone 4 90 - 5 - HB3 PRO 38 - QE PHE 392 lone 3 97 - 3 - HB3 PRO 38 - QE PHE 92 lone 3 97 - 3 - QG PRO 126 - QE PHE 92 lone 2 78 - 3 - QG PRO 126 - QE PHE 392 lone 2 78 - 3 - HG3 PRO 40 - QE PHE 392 lone 1 81 - 2 - HG3 PRO 40 - QE PHE 92 lone 1 81 - 2 - Peak 160 from c13ar.peaks (1.62, 7.05, 131.01 ppm; 4.22 A): 4 out of 14 assignments used, quality = 0.82: QB ALA 95 + QE PHE 392 OK 50 98 - 51 - 5.6/167=8, 5.6/165=7, 1721/2.2=6, 1728/6.5=5...(16) QB ALA 95 + QE PHE 92 OK 48 98 - 49 - 5.6/167=8, 5.6/165=7, 1721/2.2=6, 1728/6.5=5...(15) HG LEU 45 + QE PHE 392 OK 16 99 - 16 - ~3200=3, 3.0/180=2, ~145=1, 5.2/132=1 HG LEU 45 + QE PHE 92 OK 15 99 - 15 - ~3200=3, 3.0/180=2, ~145=1 QB ALA 43 - QE PHE 392 lone 7 96 - 8 - 2.9/131=1, 5.8/166=1 QB ALA 43 - QE PHE 92 lone 7 96 - 7 - 2.9/131=1 QG ARG 46 - QE PHE 392 lone 5 68 - 8 - 2.1/158=1, ~144=1, 3.3/111=1 QG ARG 46 - QE PHE 92 lone 5 68 - 7 - 2.1/158=1, ~144=1 QG ARG 48 - QE PHE 392 lone 4 100 - 4 - ~1997=1 QG ARG 48 - QE PHE 92 lone 4 100 - 4 - HG2 LYS 80 - QE PHE 392 lone 3 100 - 3 - HG2 LYS 80 - QE PHE 92 lone 3 100 - 3 - ?HB3 LEU 73 - QE PHE 392 lone 0 45 - 1 - ?HB3 LEU 73 - QE PHE 92 lone 0 45 - 1 - Peak 162 from c13ar.peaks (1.26, 7.05, 131.01 ppm; 3.86 A): 8 out of 10 assignments used, quality = 0.94: QB ALA 116 + QE PHE 92 OK 51 90 - 57 - 1657=10, 176/2.2=9, 4.6/1688=8, 2.9/964=8...(20) QB ALA 116 + QE PHE 392 OK 51 90 - 57 - 1657=10, 176/2.2=9, 4.6/1688=8, 2.9/964=8...(20) HB2 LEU 73 + QE PHE 392 OK 33 99 - 33 - 3.1/166=5, 1.8/164=5, 176/2.2=4, 3.0/155=4...(9) HB2 LEU 73 + QE PHE 92 OK 33 99 - 33 - 3.1/166=5, 1.8/164=4, 176/2.2=4, 3.0/155=4...(9) HG3 GLN 91 + QE PHE 392 OK 13 90 - 15 - 7.4/105=2, 3211/8.1=2, 7.5/154=2, 4.0/111=2 QG2 THR 56 + QE PHE 392 OK 12 83 - 15 - 7.8/110=3, 176/2.2=3, 8.8/2175=2, 8.8/2170=2 QG2 THR 56 + QE PHE 92 OK 12 83 - 15 - 7.8/110=3, 176/2.2=3, 8.8/2175=2, 8.8/2170=2 HG3 GLN 91 + QE PHE 92 OK 11 90 - 12 - 7.5/154=3, 4.0/111=2, 1155/8.6=1, 1407/5.6=1...(6) ?HB3 LEU 73 - QE PHE 92 lone 5 91 - 5 - ?HB3 LEU 73 - QE PHE 392 lone 5 91 - 5 - Peak 163 from c13ar.peaks (1.10, 7.05, 131.01 ppm; 3.55 A): 4 out of 6 assignments used, quality = 0.90: QG1 VAL 119 + QE PHE 92 OK 63 100 - 63 - 3973=20, 174/2.2=14, 2.1/3977=8, ~181=7...(21) QG1 VAL 119 + QE PHE 392 OK 63 100 - 63 - 3973=20, 174/2.2=14, 2.1/3977=8, ~181=7...(21) QG2 VAL 88 + QE PHE 92 OK 14 90 - 16 - ~142=2, 174/2.2=2, ~2760=2, 3150/4.4=1...(6) QG2 VAL 88 + QE PHE 392 OK 13 90 - 15 - ~142=2, ~2760=2, 174/2.2=2, 3150/4.4=1 ?HB3 LEU 73 - QE PHE 92 lone 4 99 - 4 - 174/2.2=1 ?HB3 LEU 73 - QE PHE 392 lone 4 99 - 4 - 174/2.2=1 Peak 164 from c13ar.peaks (0.77, 7.05, 131.01 ppm; 3.36 A): 8 out of 12 assignments used, quality = 0.88: QD1 LEU 65 + QE PHE 392 OK 34 92 - 37 - 2395/2.2=9, ~2402=5, 2396=4, 2.1/2403=3...(10) QD1 LEU 65 + QE PHE 92 OK 33 92 - 36 - 2395/2.2=9, ~2402=5, 2396=4, 2401/6.5=3...(10) ?HB3 LEU 73 + QE PHE 392 OK 21 97 - 22 - 149/2.2=5, 3234/4.4=2, 3233/4.4=2, 3230/5.6=2...(7) QD2 LEU 93 + QE PHE 392 OK 20 60 - 34 - 3290=6, 149/2.2=5, 3.1/158=3, ~3296=3...(16) ?HB3 LEU 73 + QE PHE 92 OK 20 97 - 21 - 149/2.2=5, 3234/4.4=2, 3233/4.4=2, 3230/5.6=2...(7) HG LEU 73 + QE PHE 392 OK 19 76 - 25 - 2.1/166=4, 3.0/162=3, 149/2.2=3, ~147=3...(9) QD2 LEU 93 + QE PHE 92 OK 19 60 - 32 - 8.6=6, 149/2.2=4, 3.1/158=3, ~3296=3...(13) HG LEU 73 + QE PHE 92 OK 19 76 - 24 - 2.1/166=4, 3.0/162=3, 149/2.2=3, ~147=2...(9) QD1 LEU 87 - QE PHE 392 lone 5 60 - 8 - ~142=1 QD1 LEU 87 - QE PHE 92 lone 4 60 - 8 - ~142=1 QD1 LEU 84 - QE PHE 392 lone 3 60 - 4 - QD1 LEU 84 - QE PHE 92 lone 3 60 - 4 - Peak 165 from c13ar.peaks (0.54, 7.05, 131.01 ppm; 3.82 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 96 + QE PHE 392 OK 75 100 - 75 - 2.1/167=16, 148/2.2=13, 3354=12, 182/2.2=12...(31) QD1 LEU 96 + QE PHE 92 OK 74 100 - 74 - 2.1/167=16, 148/2.2=13, 3354=12, 182/2.2=11...(29) ?HB3 LEU 73 - QE PHE 392 OK 16 76 - 21 - 148/2.2=5, 182/2.2=3, 768/6.4=2, 1679/1688=2...(6) ?HB3 LEU 73 - QE PHE 92 OK 15 76 - 19 - 148/2.2=4, 182/2.2=3, 1679/1688=2, 768/6.5=2...(6) Peak 166 from c13ar.peaks (0.29, 7.05, 131.01 ppm; 3.90 A): 4 out of 8 assignments used, quality = 0.96: QD2 LEU 62 + QE PHE 392 OK 66 100 - 66 - 2309=11, 147/2.2=10, 2.1/180=8, 4.4/187=7...(26) QD2 LEU 62 + QE PHE 92 OK 66 100 - 66 - 2309=11, 147/2.2=10, 2.1/180=8, 4.4/187=7...(27) QD1 LEU 73 + QE PHE 392 OK 41 99 - 41 - 147/2.2=6, 3.1/162=4, 2.1/164=4, 3.1/164=3...(16) QD1 LEU 73 + QE PHE 92 OK 40 99 - 40 - 147/2.2=6, 3.1/162=4, 2.1/164=4, 3.1/164=3...(16) HB3 ARG 44 - QE PHE 392 OK 15 99 - 16 - 147/2.2=3, 3238/4.4=1, 4.6/132=1 HB3 ARG 44 - QE PHE 92 OK 15 99 - 15 - 147/2.2=2, 3238/4.4=1 ?HB3 LEU 73 - QE PHE 392 lone 0 40 - 1 - ?HB3 LEU 73 - QE PHE 92 lone 0 40 - 1 - Peak 167 from c13ar.peaks (-0.07, 7.05, 131.01 ppm; 4.10 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 96 + QE PHE 392 OK 78 100 - 78 - 3349=17, 2.1/165=16, 183/2.2=16, 153/2.2=15...(26) QD2 LEU 96 + QE PHE 92 OK 77 100 - 77 - 3349=16, 2.1/165=16, 183/2.2=15, 153/2.2=15...(26) Peak 168 from c13ar.peaks (2.39, 6.89, 128.40 ppm; 3.63 A): 4 out of 20 assignments used, quality = 0.82: HB2 PRO 58 + HZ PHE 392 OK 52 100 - 52 - 2.3/116=11, 2170/2.2=9, 1.8/170=7, ~2175=7...(15) HB2 PRO 58 + HZ PHE 92 OK 52 100 - 52 - 2.3/116=11, 2170/2.2=9, 1.8/170=7, ~2175=6...(15) HG2 GLU 114 + HZ PHE 392 OK 12 100 - 12 - 6.3/178=2, 156/2.2=2, 1.8/169=2, 2.5/170=1...(6) HG2 GLU 114 + HZ PHE 92 OK 12 100 - 12 - 6.3/178=2, 156/2.2=2, 1.8/169=2, 2.5/170=1...(6) HB2 PRO 98 - HZ PHE 392 lone 8 97 - 8 - 3443/3.8=2, 156/2.2=1, 3443=1 HB2 PRO 98 - HZ PHE 92 lone 8 97 - 8 - 3443/3.8=2, 156/2.2=1, 3443=1 QG GLN 105 - HZ PHE 392 lone 5 97 - 6 - 156/2.2=1 HG2 GLU 60 - HZ PHE 392 lone 5 89 - 6 - 156/2.2=1, 6.4/171=1 QG GLN 105 - HZ PHE 92 lone 5 97 - 5 - 156/2.2=1 HG2 GLU 60 - HZ PHE 92 lone 5 89 - 6 - 156/2.2=1, 6.4/171=1 HG2 GLN 101 - HZ PHE 392 lone 3 92 - 4 - 156/2.2=1 HG2 GLN 101 - HZ PHE 92 lone 3 92 - 4 - 156/2.2=1 HG2 GLU 67 - HZ PHE 392 lone 2 92 - 2 - HG2 GLU 67 - HZ PHE 92 lone 2 92 - 2 - HG2 GLU 76 - HZ PHE 392 lone 2 100 - 2 - HG2 GLU 76 - HZ PHE 92 lone 2 100 - 2 - HG2 GLU 85 - HZ PHE 392 lone 1 100 - 1 - HG2 GLU 85 - HZ PHE 92 lone 1 100 - 1 - HG2 GLU 81 - HZ PHE 392 lone 0 63 - 1 - HG2 GLU 81 - HZ PHE 92 lone 0 63 - 1 - Peak 169 from c13ar.peaks (2.28, 6.89, 128.40 ppm; 3.74 A): 5 out of 28 assignments used, quality = 0.94: HB VAL 119 + HZ PHE 392 OK 53 98 - 54 - 2.1/174=16, 2.1/181=13, ~3973=9, ~163=8...(10) HB VAL 119 + HZ PHE 92 OK 53 98 - 54 - 2.1/174=15, 2.1/181=13, ~3973=9, ~163=8...(10) HG2 PRO 58 + HZ PHE 392 OK 39 87 - 45 - 2.3/168=10, 3.8/116=8, ~2170=7, 2.3/170=6...(12) HG2 PRO 58 + HZ PHE 92 OK 39 87 - 45 - 2.3/168=10, 3.8/116=8, ~2170=7, 2.3/170=6...(12) HG2 PRO 97 + HZ PHE 392 OK 24 100 - 25 - 6.5/183=5, 6.5/182=4, ~155=4, 1.8/170=3...(9) HG2 PRO 97 - HZ PHE 92 OK 24 100 - 24 - 6.5/183=4, 6.5/182=4, ~155=4, 1.8/170=3...(9) HG3 GLU 114 - HZ PHE 392 OK 14 98 - 14 - 1.8/168=3, 6.3/178=2, 2.5/170=2, 157/2.2=1...(7) HG3 GLU 114 - HZ PHE 92 OK 14 98 - 14 - 1.8/168=2, 6.3/178=2, 2.5/170=1, 157/2.2=1...(7) HB2 GLN 64 - HZ PHE 392 lone 5 100 - 5 - HB2 GLN 64 - HZ PHE 92 lone 5 100 - 5 - HB2 LEU 89 - HZ PHE 92 lone 5 95 - 5 - 2.9/117=1 HB2 LEU 89 - HZ PHE 392 lone 5 95 - 5 - 2.9/117=1 QG GLU 54 - HZ PHE 392 lone 4 92 - 4 - 2190/115=2 QG GLU 54 - HZ PHE 92 lone 4 92 - 4 - 2190/115=2 HB2 PRO 38 - HZ PHE 392 lone 3 96 - 3 - HB2 PRO 38 - HZ PHE 92 lone 3 96 - 3 - QB GLN 107 - HZ PHE 392 lone 2 83 - 3 - QB GLN 107 - HZ PHE 92 lone 2 83 - 2 - HG3 GLU 76 - HZ PHE 392 lone 2 100 - 2 - HG3 GLU 76 - HZ PHE 92 lone 2 100 - 2 - HG3 GLU 67 - HZ PHE 392 lone 2 71 - 2 - HG3 GLU 67 - HZ PHE 92 lone 2 71 - 2 - QG GLU 125 - HZ PHE 392 lone 2 71 - 2 - QG GLU 125 - HZ PHE 92 lone 2 71 - 2 - HG2 PRO 40 - HZ PHE 392 lone 1 96 - 2 - HG2 PRO 40 - HZ PHE 92 lone 1 96 - 2 - HG3 GLU 85 - HZ PHE 392 lone 1 83 - 2 - HG3 GLU 85 - HZ PHE 92 lone 1 83 - 2 - Peak 170 from c13ar.peaks (2.09, 6.89, 128.40 ppm; 3.61 A): 8 out of 24 assignments used, quality = 0.91: HB3 PRO 58 + HZ PHE 392 OK 48 92 - 52 - 2.3/116=11, 1.8/168=10, 2175/2.2=7, ~2170=7...(14) HB3 PRO 58 + HZ PHE 92 OK 47 92 - 52 - 2.3/116=10, 1.8/168=10, 2175/2.2=7, ~2170=7...(14) QB GLN 59 + HZ PHE 392 OK 21 83 - 26 - 5.2/116=5, 5.6/168=4, 2.5/117=3, 159/2.2=2...(11) QB GLN 59 + HZ PHE 92 OK 21 83 - 26 - 5.2/116=5, 5.6/168=3, 2.5/117=3, 159/2.2=2...(11) HG3 PRO 97 + HZ PHE 392 OK 19 97 - 20 - 6.5/183=4, 6.5/182=3, ~155=3, 1.8/169=3...(7) HG3 PRO 97 + HZ PHE 92 OK 19 97 - 19 - 6.5/183=4, 6.5/182=3, ~155=3, 1.8/169=3...(7) QB GLU 114 + HZ PHE 392 OK 12 73 - 16 - 5.0/178=3, 2.5/168=2, 5.3/117=2, 7.0/176=2...(7) QB GLU 114 + HZ PHE 92 OK 12 73 - 16 - 5.0/178=3, 2.5/168=2, 5.3/117=2, 7.0/176=2...(7) HB2 PRO 112 - HZ PHE 392 lone 9 99 - 9 - 1.8/171=2, 159/2.2=1, ~158=1 HB2 PRO 112 - HZ PHE 92 lone 9 99 - 9 - 1.8/171=2, 159/2.2=1, ~158=1 QB GLN 105 - HZ PHE 392 lone 6 100 - 6 - 159/2.2=1 QB GLN 105 - HZ PHE 92 lone 6 100 - 6 - 159/2.2=1 HG3 PRO 98 - HZ PHE 392 lone 6 96 - 6 - 2.3/168=1 HG3 PRO 98 - HZ PHE 92 lone 5 96 - 6 - 2.3/168=1 QB PRO 75 - HZ PHE 392 lone 3 100 - 3 - QB PRO 75 - HZ PHE 92 lone 3 100 - 3 - HB3 PRO 38 - HZ PHE 392 lone 2 97 - 2 - HB3 PRO 38 - HZ PHE 92 lone 2 97 - 2 - QG PRO 126 - HZ PHE 92 lone 2 78 - 3 - 7.0/629=1 QG PRO 126 - HZ PHE 392 lone 2 78 - 3 - 7.0/629=1 HG2 PRO 109 - HZ PHE 392 lone 2 90 - 2 - HG2 PRO 109 - HZ PHE 92 lone 2 90 - 2 - HG3 PRO 40 - HZ PHE 392 lone 1 81 - 1 - HG3 PRO 40 - HZ PHE 92 lone 1 81 - 1 - Peak 171 from c13ar.peaks (1.91, 6.89, 128.40 ppm; 4.16 A): 8 out of 26 assignments used, quality = 0.81: QB ALA 61 + HZ PHE 392 OK 27 89 - 30 - 1666/2.2=8, 144/3.8=3, ~869=3, 1664/115=3...(8) QB ALA 61 + HZ PHE 92 OK 26 89 - 30 - 1666/2.2=8, 144/3.8=3, ~869=3, 1664/115=3...(8) HB2 LEU 93 + HZ PHE 392 OK 21 83 - 26 - ~3290=7, 158/2.2=6, 144/3.8=4, ~164=2...(8) HB2 LEU 93 + HZ PHE 92 OK 21 83 - 25 - ~3290=7, 158/2.2=5, 144/3.8=4, ~164=2...(8) HG LEU 118 + HZ PHE 392 OK 15 73 - 21 - 7.5/174=4, 2.1/3914=3, 7.5/181=3, 2.1/3919=3...(9) HG LEU 118 + HZ PHE 92 OK 15 73 - 21 - 7.5/174=3, 2.1/3914=3, 7.5/181=3, 2.1/3919=3...(9) HB3 PRO 112 + HZ PHE 392 OK 12 100 - 12 - 158/2.2=3, 144/3.8=2, 1.8/170=2, ~111=1 HB3 PRO 112 + HZ PHE 92 OK 12 100 - 12 - 158/2.2=2, 144/3.8=2, 1.8/170=1, ~111=1 HB3 GLU 113 - HZ PHE 392 lone 9 99 - 9 - 7.6/178=2, 158/2.2=2 HB3 GLU 113 - HZ PHE 92 lone 9 99 - 9 - 7.6/178=2, 158/2.2=2 QB ARG 46 - HZ PHE 392 lone 6 93 - 7 - 158/2.2=1, 144/3.8=1 QB ARG 46 - HZ PHE 92 lone 6 93 - 6 - 158/2.2=1, 144/3.8=1 HB2 ARG 74 - HZ PHE 392 lone 6 97 - 6 - 158/2.2=1, 7.5/176=1 HB2 ARG 74 - HZ PHE 92 lone 5 97 - 6 - 158/2.2=1, 7.5/176=1 HB3 ARG 103 - HZ PHE 392 lone 5 99 - 5 - 158/2.2=1, 5.8/3571=1 HB3 ARG 103 - HZ PHE 92 lone 5 99 - 5 - 158/2.2=1, 5.8/3571=1 HB3 PRO 109 - HZ PHE 392 lone 3 73 - 4 - HB3 PRO 109 - HZ PHE 92 lone 3 73 - 4 - HB3 GLU 125 - HZ PHE 392 lone 2 71 - 3 - HB3 GLU 125 - HZ PHE 92 lone 2 71 - 3 - HB2 ARG 124 - HZ PHE 392 lone 2 95 - 2 - HB2 ARG 124 - HZ PHE 92 lone 2 95 - 2 - HG LEU 122 - HZ PHE 392 lone 2 73 - 2 - HG LEU 122 - HZ PHE 92 lone 2 73 - 2 - HB3 GLU 81 - HZ PHE 392 lone 1 60 - 1 - HB3 GLU 81 - HZ PHE 92 lone 1 60 - 1 - Peak 174 from c13ar.peaks (1.10, 6.89, 128.40 ppm; 3.50 A): 2 out of 6 assignments used, quality = 0.75: QG1 VAL 119 + HZ PHE 392 OK 50 100 - 50 - 3973/2.2=13, 2.1/181=11, 3972=8, 2.1/169=5...(13) QG1 VAL 119 + HZ PHE 92 OK 50 100 - 50 - 3973/2.2=14, 2.1/181=11, 3972=8, 2.1/169=5...(12) QG2 VAL 88 - HZ PHE 92 lone 6 90 - 7 - 163/2.2=3 QG2 VAL 88 - HZ PHE 392 lone 6 90 - 7 - 163/2.2=3 ?HB3 LEU 73 - HZ PHE 392 lone 3 99 - 3 - 163/2.2=1 ?HB3 LEU 73 - HZ PHE 92 lone 3 99 - 3 - 163/2.2=1 Peak 176 from c13ar.peaks (1.26, 6.89, 128.40 ppm; 3.81 A): 6 out of 10 assignments used, quality = 0.81: QB ALA 116 + HZ PHE 392 OK 39 90 - 43 - 1657/2.2=10, 2.1/117=6, ~964=5, 4.6/178=4...(12) QB ALA 116 + HZ PHE 92 OK 39 90 - 43 - 1657/2.2=10, 2.1/117=6, ~964=5, 4.6/178=4...(12) HB2 LEU 73 + HZ PHE 392 OK 19 99 - 19 - 162/2.2=5, ~164=3, ~166=3, 1.8/182=2...(6) HB2 LEU 73 + HZ PHE 92 OK 19 99 - 19 - 162/2.2=5, ~164=3, ~166=2, ~155=2...(6) QG2 THR 56 + HZ PHE 392 OK 11 83 - 14 - 7.8/116=3, 4.2/399=3, 162/2.2=2, 1769/115=2...(6) QG2 THR 56 + HZ PHE 92 OK 11 83 - 14 - 7.8/116=3, 4.2/399=3, 162/2.2=2, 1769/115=2...(6) HG3 GLN 91 - HZ PHE 392 lone 5 90 - 6 - 162/2.2=2, 4.9/424=1 HG3 GLN 91 - HZ PHE 92 lone 5 90 - 5 - 162/2.2=2, 4.9/424=1 ?HB3 LEU 73 - HZ PHE 392 lone 3 91 - 3 - ?HB3 LEU 73 - HZ PHE 92 lone 3 91 - 3 - Peak 178 from c13ar.peaks (1.41, 6.89, 128.40 ppm; 4.21 A): 4 out of 10 assignments used, quality = 0.86: QB ALA 115 + HZ PHE 392 OK 43 100 - 43 - 1688/2.2=18, 1687/3.8=8, 2.1/117=6, 4.6/176=6...(8) QB ALA 115 + HZ PHE 92 OK 42 100 - 42 - 1688/2.2=17, 1687/3.8=8, 2.1/117=6, 4.6/176=6...(7) HG LEU 62 + HZ PHE 392 OK 35 92 - 38 - 180/2.2=8, ~2309=7, 145/3.8=7, ~166=7...(8) HG LEU 62 + HZ PHE 92 OK 34 92 - 37 - 180/2.2=8, ~2309=7, 145/3.8=7, ~166=7...(8) HB3 LEU 45 - HZ PHE 392 lone 8 87 - 9 - 180/2.2=3, 145/3.8=2, ~160=2 HB3 LEU 45 - HZ PHE 92 lone 8 87 - 9 - 180/2.2=3, 145/3.8=2, ~160=2 QB ALA 55 - HZ PHE 392 lone 5 71 - 7 - 5.8/399=2, 5.5/176=1, 235/115=1 QB ALA 55 - HZ PHE 92 lone 5 71 - 7 - 5.8/399=2, 5.5/176=1, 235/115=1 ?HB3 LEU 73 - HZ PHE 392 lone 1 76 - 1 - ?HB3 LEU 73 - HZ PHE 92 lone 1 76 - 1 - Peak 180 from c13ar.peaks (1.41, 7.05, 131.01 ppm; 3.23 A): 6 out of 10 assignments used, quality = 0.88: QB ALA 115 + QE PHE 392 OK 42 100 - 42 - 1688=14, 1687/2.2=7, 178/2.2=5, 3.7/964=5...(9) QB ALA 115 + QE PHE 92 OK 42 100 - 42 - 1688=14, 1687/2.2=7, 178/2.2=5, 3.7/964=5...(9) HG LEU 62 + QE PHE 392 OK 33 92 - 36 - 145/2.2=7, 2.1/166=6, ~147=4, 5.0/187=4...(10) HG LEU 62 + QE PHE 92 OK 33 92 - 36 - 2.1/166=6, 145/2.2=6, ~147=4, 5.0/187=4...(10) HB3 LEU 45 + QE PHE 392 OK 11 87 - 13 - 145/2.2=2, 3.0/160=2, ~3200=1 HB3 LEU 45 + QE PHE 92 OK 11 87 - 12 - 145/2.2=2, 3.0/160=2, ~3200=1 QB ALA 55 - QE PHE 392 lone 3 71 - 4 - QB ALA 55 - QE PHE 92 lone 3 71 - 4 - ?HB3 LEU 73 - QE PHE 392 lone 1 76 - 1 - ?HB3 LEU 73 - QE PHE 92 lone 1 76 - 1 - Peak 181 from c13ar.peaks (0.99, 6.89, 128.40 ppm; 3.75 A): 4 out of 10 assignments used, quality = 0.84: QG2 VAL 119 + HZ PHE 392 OK 55 97 - 56 - 2.1/174=16, ~3973=9, 3977/2.2=8, ~163=8...(14) QG2 VAL 119 + HZ PHE 92 OK 54 97 - 56 - 2.1/174=16, ~3973=9, 3977/2.2=8, ~163=8...(15) HG LEU 65 + HZ PHE 392 OK 11 90 - 13 - ~164=4, ~2396=3, ~2403=3 HG LEU 65 + HZ PHE 92 OK 11 90 - 12 - ~164=4, ~2396=3, ~2403=3 ?HB3 LEU 73 - HZ PHE 392 lone 3 100 - 3 - ?HB3 LEU 73 - HZ PHE 92 lone 3 100 - 3 - QD2 LEU 87 - HZ PHE 92 lone 2 99 - 2 - QD2 LEU 87 - HZ PHE 392 lone 2 99 - 2 - QD2 LEU 68 - HZ PHE 92 lone 2 71 - 3 - QD2 LEU 68 - HZ PHE 392 lone 2 71 - 3 - Peak 182 from c13ar.peaks (0.54, 6.89, 128.40 ppm; 4.41 A): 4 out of 4 assignments used, quality = 0.89: QD1 LEU 96 + HZ PHE 392 OK 63 100 - 63 - 2.1/183=20, 165/2.2=18, ~167=13, 148/3.8=12...(14) QD1 LEU 96 + HZ PHE 92 OK 62 100 - 63 - 2.1/183=20, 165/2.2=17, ~167=13, 148/3.8=12...(13) ?HB3 LEU 73 + HZ PHE 392 OK 12 76 - 16 - 165/2.2=4, 148/3.8=4, 768/8.1=1, 1742/183=1 ?HB3 LEU 73 + HZ PHE 92 OK 11 76 - 15 - 148/3.8=4, 165/2.2=4, 768/8.2=1, 1742/183=1 Peak 183 from c13ar.peaks (-0.06, 6.89, 128.40 ppm; 4.18 A): 2 out of 2 assignments used, quality = 0.77: QD2 LEU 96 + HZ PHE 392 OK 53 93 - 57 - 167/2.2=17, 2.1/182=14, 153/3.8=12, ~165=10...(11) QD2 LEU 96 + HZ PHE 92 OK 52 93 - 56 - 167/2.2=16, 2.1/182=14, 153/3.8=11, ~165=10...(10) Peak 184 from c13ar.peaks (3.20, 7.40, 125.83 ppm; 4.35 A): 4 out of 10 assignments used, quality = 0.65: HD2 ARG 44 + HH2 TRP 372 OK 31 81 - 39 - 1.8/200=10, 185/2.5=9, ~199=9, ~186=7...(7) HD2 ARG 44 + HH2 TRP 72 OK 31 81 - 39 - 1.8/200=10, 185/2.5=9, ~199=9, ~186=7...(7) QD ARG 74 + HH2 TRP 372 OK 15 98 - 15 - 7.5/207=5, 185/2.5=4, 7.5/206=3, 3.2/203=1 QD ARG 74 + HH2 TRP 72 OK 14 98 - 15 - 7.5/207=5, 185/2.5=4, 7.5/206=3, 3.2/203=1 HD2 ARG 70 - HH2 TRP 372 poor 8 73 - 11 - 185/2.5=2, 2601=2, 1.8/2602=2, ~2602=2 HD3 PRO 75 - HH2 TRP 372 poor 8 68 - 12 - 7.9/207=4, 185/2.5=3, 7.9/206=2, 4.5/203=1 HD3 PRO 75 - HH2 TRP 72 poor 8 68 - 12 - 7.9/207=4, 185/2.5=3, 7.9/206=2, 4.5/203=1 HD2 ARG 70 - HH2 TRP 72 poor 8 73 - 11 - 185/2.5=2, 2601=2, 1.8/2602=2, ~2602=1 QD ARG 124 - HH2 TRP 372 lone 1 89 - 1 - QD ARG 124 - HH2 TRP 72 lone 1 89 - 1 - Peak 185 from c13ar.peaks (3.20, 7.36, 113.93 ppm; 4.17 A): 8 out of 10 assignments used, quality = 0.89: HD2 ARG 44 + HZ2 TRP 372 OK 45 83 - 55 - 3.0/199=15, 1.8/186=11, 184/2.5=8, ~1836=8...(12) HD2 ARG 44 + HZ2 TRP 72 OK 45 83 - 54 - 3.0/199=14, 1.8/186=11, 184/2.5=8, ~1836=8...(12) QD ARG 74 + HZ2 TRP 372 OK 21 99 - 21 - 7.5/198=4, 184/2.5=4, 4.5/2671=3, 5.2/291=2...(6) QD ARG 74 + HZ2 TRP 72 OK 21 99 - 21 - 7.5/198=4, 184/2.5=4, 4.5/2671=2, 5.2/291=2...(6) HD3 PRO 75 + HZ2 TRP 372 OK 13 71 - 18 - 7.9/198=4, 3.8/2671=3, 4.8/291=2, 184/2.5=2...(7) HD3 PRO 75 + HZ2 TRP 72 OK 13 71 - 18 - 7.9/198=4, 3.8/2671=3, 4.8/291=2, 184/2.5=2...(7) HD2 ARG 70 + HZ2 TRP 372 OK 11 71 - 15 - 184/2.5=2, 1.8/2602=2, 2601=2, ~2602=1 HD2 ARG 70 + HZ2 TRP 72 OK 10 71 - 14 - 184/2.5=2, 1.8/2602=2, 2601=2, ~2602=1 QD ARG 124 - HZ2 TRP 372 lone 2 87 - 2 - QD ARG 124 - HZ2 TRP 72 lone 2 87 - 2 - Peak 186 from c13ar.peaks (2.61, 7.36, 113.93 ppm; 3.82 A): 4 out of 12 assignments used, quality = 0.85: HD3 ARG 44 + HZ2 TRP 372 OK 49 100 - 49 - 3.0/199=12, 1836/2.8=8, 1.8/185=8, 200/2.5=7...(13) HD3 ARG 44 + HZ2 TRP 72 OK 49 100 - 49 - 3.0/199=12, 1836/2.8=8, 1.8/185=8, 200/2.5=7...(12) HB2 CYS 69 + HZ2 TRP 372 OK 25 99 - 25 - 1.8/188=4, 200/2.5=4, 3.0/2538=3, 253/2.8=2...(9) HB2 CYS 69 + HZ2 TRP 72 OK 24 99 - 25 - 1.8/188=4, 200/2.5=4, 3.0/2538=3, 253/2.8=2...(8) HG2 MET 83 - HZ2 TRP 372 lone 9 93 - 9 - 2949/198=2, 200/2.5=1 HG2 MET 83 - HZ2 TRP 72 lone 9 93 - 9 - 2949/198=2, 200/2.5=1 HB2 PRO 97 - HZ2 TRP 372 poor 8 65 - 13 - 2.3/189=2, 253/2.8=1 HB2 PRO 97 - HZ2 TRP 72 poor 8 65 - 13 - 2.3/189=2, 253/2.8=1, 3416=1 HB3 PHE 50 - HZ2 TRP 372 lone 5 100 - 5 - HB3 PHE 50 - HZ2 TRP 72 lone 5 100 - 5 - HB3 ASP 37 - HZ2 TRP 372 lone 1 57 - 2 - HB3 ASP 37 - HZ2 TRP 72 lone 1 57 - 2 - Peak 188 from c13ar.peaks (2.48, 7.36, 113.93 ppm; 3.90 A): 6 out of 10 assignments used, quality = 0.77: HG3 GLN 64 + HZ2 TRP 372 OK 32 100 - 32 - 201/2.5=8, 2354=6, 1.8/2338=5, 3.0/189=4...(8) HG3 GLN 64 + HZ2 TRP 72 OK 31 100 - 31 - 201/2.5=8, 2354=5, 1.8/2338=5, 3.0/189=4...(8) HB3 CYS 69 + HZ2 TRP 372 OK 17 68 - 24 - 1.8/186=5, 3.0/2538=3, ~200=3, ~253=2...(10) HB3 CYS 69 + HZ2 TRP 72 OK 16 68 - 24 - 1.8/186=5, 3.0/2538=3, ~200=3, ~253=2...(10) QB GLU 90 + HZ2 TRP 372 OK 16 97 - 17 - 201/2.5=5, 3.3/402=2, 3205=2, 2.5/139=1 QB GLU 90 + HZ2 TRP 72 OK 15 97 - 16 - 201/2.5=5, 3.3/402=2, 3205=2, 2.5/139=1 HG2 GLU 113 - HZ2 TRP 372 lone 2 89 - 3 - HG2 GLU 113 - HZ2 TRP 72 lone 2 89 - 3 - HG2 GLN 59 - HZ2 TRP 372 lone 2 83 - 3 - HG2 GLN 59 - HZ2 TRP 72 lone 2 83 - 2 - Peak 189 from c13ar.peaks (2.29, 7.36, 113.93 ppm; 4.45 A): 6 out of 28 assignments used, quality = 0.85: HB2 GLN 64 + HZ2 TRP 372 OK 43 99 - 44 - 2342=9, 3.0/188=9, ~201=5, 3.0/2338=5...(14) HB2 GLN 64 + HZ2 TRP 72 OK 42 99 - 42 - 2342=8, 3.0/188=8, ~201=5, 3.0/2338=5...(13) HG2 PRO 97 + HZ2 TRP 372 OK 19 99 - 19 - 3419=3, 252/2.8=2, 2.3/3416=2, ~253=1...(6) HG2 PRO 97 + HZ2 TRP 72 OK 19 99 - 19 - 3419=3, 252/2.8=2, 2.3/3416=2, ~253=1...(6) HB2 LEU 89 + HZ2 TRP 372 OK 19 71 - 26 - 1.8/191=4, 8.3/121=3, 4.6/402=2, 5.7/188=2...(13) HB2 LEU 89 + HZ2 TRP 72 OK 18 71 - 26 - 1.8/191=4, 8.3/121=3, 4.6/402=2, 5.7/188=2...(13) HG2 PRO 40 - HZ2 TRP 372 lone 6 73 - 9 - 221/5.0=4, ~251=2 HG2 PRO 40 - HZ2 TRP 72 lone 6 73 - 9 - 221/5.0=3, ~251=2 HB2 PRO 38 - HZ2 TRP 372 lone 6 73 - 8 - 2.3/121=1, ~120=1 HB2 PRO 38 - HZ2 TRP 72 lone 6 73 - 8 - 2.3/121=1, ~120=1 HG2 GLU 41 - HZ2 TRP 372 lone 5 71 - 7 - 7.9/1652=2, 221/5.0=2, 252/2.8=1 QB GLN 107 - HZ2 TRP 72 lone 5 99 - 5 - QB GLN 107 - HZ2 TRP 372 lone 5 99 - 5 - HG2 GLU 41 - HZ2 TRP 72 lone 5 71 - 7 - 7.9/1652=2, 221/5.0=1, 252/2.8=1 HB VAL 119 - HZ2 TRP 372 lone 4 81 - 5 - 2.1/192=1 HB VAL 119 - HZ2 TRP 72 lone 4 81 - 5 - HG3 GLU 76 - HZ2 TRP 372 lone 3 99 - 3 - HG3 GLU 76 - HZ2 TRP 72 lone 3 99 - 3 - HG3 GLU 114 - HZ2 TRP 372 lone 2 81 - 2 - HG3 GLU 114 - HZ2 TRP 72 lone 2 81 - 2 - QG GLU 125 - HZ2 TRP 372 lone 2 95 - 2 - QG GLU 125 - HZ2 TRP 72 lone 2 95 - 2 - HB2 PRO 126 - HZ2 TRP 372 lone 1 81 - 2 - HB2 PRO 126 - HZ2 TRP 72 lone 1 81 - 2 - QG GLU 54 - HZ2 TRP 372 lone 1 65 - 2 - QG GLU 54 - HZ2 TRP 72 lone 1 65 - 2 - HG2 PRO 58 - HZ2 TRP 372 lone 1 57 - 2 - HG2 PRO 58 - HZ2 TRP 72 lone 1 57 - 2 - Peak 190 from c13ar.peaks (1.78, 7.36, 113.93 ppm; 3.93 A): 5 out of 26 assignments used, quality = 0.95: HB2 LEU 86 + HZ2 TRP 372 OK 51 87 - 59 - 3.1/194=13, 1.8/191=10, ~260=6, 5.4/121=6...(20) HB2 LEU 86 + HZ2 TRP 72 OK 51 87 - 59 - 3.1/194=13, 1.8/191=10, ~260=6, 5.4/121=6...(20) HG LEU 86 + HZ2 TRP 372 OK 42 76 - 56 - 2.1/194=16, 2.9/191=8, ~260=7, 2.1/193=6...(19) HG LEU 86 + HZ2 TRP 72 OK 42 76 - 56 - 2.1/194=16, 2.9/191=8, ~260=7, 2.1/193=6...(19) HG LEU 87 + HZ2 TRP 372 OK 34 68 - 49 - 2.1/192=10, 4.3/121=8, ~3090=7, ~204=7...(16) HG LEU 87 - HZ2 TRP 72 OK 33 68 - 49 - 2.1/192=10, 4.3/121=7, ~3090=7, ~204=7...(16) HB3 ARG 74 - HZ2 TRP 372 OK 22 92 - 24 - 7.0/198=4, 3.0/2671=3, 3.2/185=3, 4.0/291=2...(10) HB3 ARG 74 - HZ2 TRP 72 OK 21 92 - 23 - 7.0/198=4, 3.2/185=3, 3.0/2671=3, 4.0/291=2...(10) QB ARG 48 - HZ2 TRP 372 OK 16 100 - 16 - ~1982=2, 2.1/1982=2, 1994=2, ~1988=2...(8) QB ARG 48 - HZ2 TRP 72 OK 16 100 - 16 - ~1982=2, 2.1/1982=2, 1994=2, ~1988=2...(8) QB LEU 84 - HZ2 TRP 372 OK 12 65 - 19 - 7.7/194=3, 7.2/138=2, 7.5/191=2, 2938/198=2...(8) QB LEU 84 - HZ2 TRP 72 OK 12 65 - 19 - 7.7/194=3, 7.2/138=2, 7.5/191=2, 2938/198=2...(8) QE MET 83 - HZ2 TRP 372 OK 11 98 - 12 - 2937/198=3, 3.3/186=1 QE MET 83 - HZ2 TRP 72 OK 11 98 - 12 - 2937/198=3, 3.3/186=1 HB2 LEU 45 - HZ2 TRP 372 poor 9 65 - 13 - 7.8/199=3, 6.6/1843=2, 6.9/195=2, 7.6/1652=1...(6) HB2 LEU 45 - HZ2 TRP 72 poor 8 65 - 13 - 7.8/199=3, 6.6/1843=2, 6.9/195=2, 7.6/1652=1...(6) HB2 ARG 108 - HZ2 TRP 372 lone 8 85 - 9 - 3.5/3654=2, 3.5/3657=2, ~3654=1 HB2 ARG 108 - HZ2 TRP 72 lone 8 85 - 9 - 3.5/3657=2, 3.5/3654=2, ~3654=1 HB3 GLU 41 - HZ2 TRP 372 lone 5 95 - 5 - 7.9/1652=1 HB3 GLU 41 - HZ2 TRP 72 lone 5 95 - 5 - 7.9/1652=1 HG2 ARG 78 - HZ2 TRP 372 lone 3 93 - 3 - HG2 ARG 78 - HZ2 TRP 72 lone 3 93 - 3 - HB3 ARG 124 - HZ2 TRP 372 lone 2 90 - 2 - HB3 ARG 124 - HZ2 TRP 72 lone 2 90 - 2 - HB3 GLU 53 - HZ2 TRP 372 lone 2 99 - 2 - HB3 GLU 53 - HZ2 TRP 72 lone 2 99 - 2 - Peak 191 from c13ar.peaks (1.34, 7.36, 113.93 ppm; 3.91 A): 6 out of 10 assignments used, quality = 0.94: HB3 LEU 86 + HZ2 TRP 372 OK 58 100 - 59 - 3.1/194=13, 255/2.8=7, ~260=6, 5.4/121=6...(20) HB3 LEU 86 + HZ2 TRP 72 OK 58 100 - 58 - 3.1/194=13, 255/2.8=7, ~260=6, 5.4/121=5...(20) HB3 LEU 65 + HZ2 TRP 372 OK 28 97 - 28 - 3.0/192=3, 3.1/2405=3, 3.1/2397=3, 3.0/2387=2...(14) HB3 LEU 65 + HZ2 TRP 72 OK 26 97 - 27 - 3.0/192=3, 3.1/2405=3, 3.1/2397=2, 3.0/2387=2...(14) HB3 LEU 89 + HZ2 TRP 372 OK 21 100 - 21 - 1.8/189=2, 8.3/121=2, ~202=2, 4.6/402=2...(10) HB3 LEU 89 + HZ2 TRP 72 OK 20 100 - 21 - 1.8/189=2, 8.3/121=2, ~202=2, 4.6/402=2...(10) HB3 LEU 62 - HZ2 TRP 372 lone 5 73 - 7 - 3.1/2310=2 HB3 LEU 62 - HZ2 TRP 72 lone 5 73 - 7 - 3.1/2310=2 ?HB3 LEU 73 - HZ2 TRP 372 lone 1 84 - 1 - ?HB3 LEU 73 - HZ2 TRP 72 lone 1 84 - 1 - Peak 192 from c13ar.peaks (1.00, 7.36, 113.93 ppm; 3.85 A): 6 out of 8 assignments used, quality = 0.90: QD2 LEU 87 + HZ2 TRP 372 OK 53 100 - 53 - 3090/2.5=13, 3.9/121=8, 215/4.3=6, ~205=4...(19) QD2 LEU 87 + HZ2 TRP 72 OK 52 100 - 53 - 204/2.5=13, 3.9/121=8, 215/4.3=6, ~205=4...(19) ?HB3 LEU 73 + HZ2 TRP 372 OK 21 100 - 21 - 204/2.5=4, 215/4.3=3, 1894/198=3, 1906/8.8=2 ?HB3 LEU 73 + HZ2 TRP 72 OK 21 100 - 21 - 204/2.5=4, 215/4.3=3, 1894/198=3, 1906/8.8=2 HG LEU 65 + HZ2 TRP 372 OK 18 65 - 27 - 3.0/191=3, 2.1/2405=3, 2.1/2397=3, 204/2.5=3...(12) HG LEU 65 + HZ2 TRP 72 OK 17 65 - 26 - 3.0/191=3, 2.1/2405=3, 2.1/2397=3, 204/2.5=3...(12) QG2 VAL 119 - HZ2 TRP 372 lone 4 81 - 5 - QG2 VAL 119 - HZ2 TRP 72 lone 4 81 - 5 - Peak 193 from c13ar.peaks (0.89, 7.36, 113.93 ppm; 4.18 A): 4 out of 24 assignments used, quality = 0.95: QD2 LEU 86 + HZ2 TRP 372 OK 64 99 - 65 - 2.1/194=18, ~260=9, 3.1/191=8, 259/2.8=7...(18) QD2 LEU 86 + HZ2 TRP 72 OK 64 99 - 64 - 2.1/194=18, ~260=9, 3.1/191=8, 259/2.8=7...(18) QG1 VAL 88 + HZ2 TRP 372 OK 38 97 - 39 - 5.7/121=6, 6.6/192=3, 8.0/194=3, 2762=3...(16) QG1 VAL 88 + HZ2 TRP 72 OK 37 97 - 39 - 5.7/121=6, 8.0/194=3, 6.6/192=3, 2762=3...(16) QG2 ILE 100 - HZ2 TRP 372 OK 21 100 - 21 - 1674=2, 2.1/3495=2, 3.0/3488=2, 259/2.8=1...(7) QG2 ILE 100 - HZ2 TRP 72 OK 21 100 - 21 - 1674=2, 3.0/3488=1, 2.1/3495=1, 259/2.8=1...(7) QD1 ILE 100 - HZ2 TRP 372 OK 19 90 - 21 - 3488=2, 3.0/1674=1, 2.1/3492=1, 2.1/3490=1...(7) QD1 ILE 100 - HZ2 TRP 72 OK 18 90 - 20 - 3488=2, 3.0/1674=1, 2.1/3492=1, 2.1/3490=1...(7) QQG VAL 104 - HZ2 TRP 372 lone 7 73 - 10 - QQG VAL 104 - HZ2 TRP 72 lone 7 73 - 10 - HB3 LEU 96 - HZ2 TRP 372 lone 6 73 - 8 - 3.0/139=1 HB3 LEU 96 - HZ2 TRP 72 lone 6 73 - 8 - 3.0/139=1 QG2 VAL 77 - HZ2 TRP 372 lone 6 97 - 6 - QG2 VAL 77 - HZ2 TRP 72 lone 5 97 - 6 - QG1 VAL 77 - HZ2 TRP 372 lone 4 99 - 4 - QG1 VAL 77 - HZ2 TRP 72 lone 4 99 - 4 - QD2 LEU 118 - HZ2 TRP 372 lone 4 85 - 4 - QD2 LEU 118 - HZ2 TRP 72 lone 4 85 - 4 - ?HB3 LEU 73 - HZ2 TRP 372 lone 3 100 - 3 - ?HB3 LEU 73 - HZ2 TRP 72 lone 3 100 - 3 - QD2 LEU 122 - HZ2 TRP 72 lone 2 63 - 3 - QD1 LEU 122 - HZ2 TRP 72 lone 2 65 - 3 - QD2 LEU 122 - HZ2 TRP 372 lone 2 63 - 3 - QD1 LEU 122 - HZ2 TRP 372 lone 2 65 - 3 - Peak 194 from c13ar.peaks (0.69, 7.36, 113.93 ppm; 4.09 A): 2 out of 4 assignments used, quality = 0.69: QD1 LEU 86 + HZ2 TRP 372 OK 44 71 - 62 - 260/2.8=13, 3.1/191=8, 225/5.0=7, 2.1/193=6...(21) QD1 LEU 86 + HZ2 TRP 72 OK 44 71 - 62 - 260/2.8=12, 3.1/191=8, 225/5.0=7, 2.1/193=6...(20) ?HB3 LEU 73 - HZ2 TRP 372 lone 2 92 - 2 - ?HB3 LEU 73 - HZ2 TRP 72 lone 2 92 - 2 - Peak 195 from c13ar.peaks (0.29, 7.36, 113.93 ppm; 4.73 A): 4 out of 8 assignments used, quality = 0.99: QD1 LEU 73 + HZ2 TRP 372 OK 77 96 - 80 - 2.1/198=23, ~207=14, ~262=11, ~1791=10...(25) QD1 LEU 73 + HZ2 TRP 72 OK 76 96 - 80 - 2.1/198=22, ~207=14, ~262=11, ~1791=10...(24) HB3 ARG 44 + HZ2 TRP 372 OK 64 100 - 64 - 2.9/199=18, 3.9/186=9, ~263=8, 3.9/185=8...(15) HB3 ARG 44 + HZ2 TRP 72 OK 63 100 - 63 - 2.9/199=18, 3.9/186=9, ~263=8, 3.9/185=8...(15) QD2 LEU 62 - HZ2 TRP 372 OK 27 99 - 27 - 2310=4, 206/2.5=3, 261/2.8=2, 210/5.0=2...(9) QD2 LEU 62 - HZ2 TRP 72 OK 27 99 - 27 - 2310=4, 206/2.5=3, 261/2.8=2, 210/5.0=2...(9) ?HB3 LEU 73 - HZ2 TRP 372 lone 1 41 - 2 - ?HB3 LEU 73 - HZ2 TRP 72 lone 1 41 - 2 - Peak 198 from c13ar.peaks (-0.65, 7.36, 113.93 ppm; 3.99 A): 2 out of 2 assignments used, quality = 0.90: QD2 LEU 73 + HZ2 TRP 372 OK 69 99 - 70 - 207/2.5=16, 262/2.8=11, 218/4.3=10, 227/5.0=9...(26) QD2 LEU 73 + HZ2 TRP 72 OK 69 99 - 70 - 207/2.5=16, 262/2.8=11, 218/4.3=10, 211/5.0=9...(24) Peak 199 from c13ar.peaks (-0.74, 7.36, 113.93 ppm; 4.31 A): 2 out of 2 assignments used, quality = 0.80: HG3 ARG 44 + HZ2 TRP 372 OK 55 97 - 57 - 263/2.8=11, 3.0/186=9, 3.0/185=8, ~1836=7...(17) HG3 ARG 44 + HZ2 TRP 72 OK 55 97 - 56 - 263/2.8=11, 3.0/186=9, 3.0/185=8, ~1836=7...(16) Peak 200 from c13ar.peaks (2.61, 7.40, 125.83 ppm; 4.23 A): 4 out of 12 assignments used, quality = 0.84: HD3 ARG 44 + HH2 TRP 372 OK 45 100 - 45 - 186/2.5=10, 1.8/184=9, ~199=8, 1836/5.0=8...(10) HD3 ARG 44 + HH2 TRP 72 OK 44 100 - 44 - 186/2.5=10, 1.8/184=9, ~199=8, 1836/5.0=7...(9) HB2 CYS 69 + HH2 TRP 372 OK 28 99 - 29 - ~213=6, 186/2.5=5, 2550=4, ~188=3...(10) HB2 CYS 69 + HH2 TRP 72 OK 27 99 - 28 - ~213=6, 186/2.5=5, 2550=4, ~188=3...(10) HG2 MET 83 - HH2 TRP 372 lone 9 93 - 9 - 2949/207=2, 186/2.5=2 HG2 MET 83 - HH2 TRP 72 lone 9 93 - 9 - 2949/207=2, 186/2.5=2 HB2 PRO 97 - HH2 TRP 372 lone 6 65 - 9 - 186/2.5=2, ~189=2, 2.3/202=1, ~3419=1 HB2 PRO 97 - HH2 TRP 72 lone 6 65 - 9 - 186/2.5=2, ~189=2, 2.3/202=1, ~3419=1 HB3 PHE 50 - HH2 TRP 372 lone 4 100 - 4 - HB3 PHE 50 - HH2 TRP 72 lone 4 100 - 4 - HB3 ASP 37 - HH2 TRP 372 lone 1 57 - 2 - HB3 ASP 37 - HH2 TRP 72 lone 1 57 - 2 - Peak 201 from c13ar.peaks (2.48, 7.40, 125.83 ppm; 4.04 A): 4 out of 12 assignments used, quality = 0.58: HG3 GLN 64 + HH2 TRP 372 OK 25 99 - 25 - 188/2.5=8, 3.0/202=4, ~2338=4, ~2342=3...(7) HG3 GLN 64 + HH2 TRP 72 OK 24 99 - 24 - 188/2.5=8, 3.0/202=4, ~2338=4, ~2342=3...(6) QB GLU 90 + HH2 TRP 372 OK 14 100 - 14 - 188/2.5=4, 3205=4, ~402=1, 5.7/202=1 QB GLU 90 + HH2 TRP 72 OK 14 100 - 14 - 188/2.5=4, 3205=3, ~402=1, 5.7/202=1 HG3 GLN 71 - HH2 TRP 72 lone 3 65 - 5 - ~2622=1, ~2632=1 HG3 GLN 71 - HH2 TRP 372 lone 3 65 - 4 - ~2622=1 HG2 GLU 113 - HH2 TRP 372 lone 2 97 - 2 - HG2 GLU 113 - HH2 TRP 72 lone 2 97 - 2 - HG2 GLN 59 - HH2 TRP 372 lone 1 68 - 2 - HG2 GLN 59 - HH2 TRP 72 lone 1 68 - 2 - HG3 GLN 59 - HH2 TRP 372 lone 1 65 - 1 - HG3 GLN 59 - HH2 TRP 72 lone 1 65 - 1 - Peak 202 from c13ar.peaks (2.27, 7.40, 125.83 ppm; 4.55 A): 6 out of 24 assignments used, quality = 0.80: HB2 GLN 64 + HH2 TRP 372 OK 34 92 - 37 - 3.0/201=10, 2342/2.5=7, ~188=5, ~2354=4...(10) HB2 GLN 64 + HH2 TRP 72 OK 33 92 - 36 - 3.0/201=10, 2342/2.5=6, ~188=5, ~2354=4...(10) HB2 LEU 89 + HH2 TRP 372 OK 21 100 - 21 - 8.3/120=3, 5.7/201=3, ~191=3, 8.4/3090=3...(8) HB2 LEU 89 + HH2 TRP 72 OK 20 100 - 20 - 8.3/120=3, 5.7/201=3, ~191=3, 8.4/3090=3...(7) HG3 GLU 67 + HH2 TRP 372 OK 16 93 - 17 - 2468=3, 1.8/2472=3, 4.0/2475=2, 2468/2.5=1...(6) HG3 GLU 67 + HH2 TRP 72 OK 14 93 - 15 - 2468=3, 1.8/2472=2, 4.0/2475=2, 2468/2.5=1...(6) HG2 PRO 97 - HH2 TRP 372 poor 9 90 - 10 - 3419/2.5=2, ~3416=1, 2.3/200=1, ~186=1 HG2 PRO 97 - HH2 TRP 72 poor 9 90 - 10 - 3419/2.5=2, ~3416=1, 2.3/200=1, ~186=1 HB2 PRO 38 - HH2 TRP 372 lone 5 100 - 5 - 2.3/120=2 HB2 PRO 38 - HH2 TRP 72 lone 5 100 - 5 - 2.3/120=2 HG3 GLU 85 - HH2 TRP 372 lone 5 98 - 5 - 7.5/3072=2, 7.5/203=1 HG3 GLU 85 - HH2 TRP 72 lone 5 98 - 5 - 7.5/3072=2, 7.5/203=1 HB VAL 119 - HH2 TRP 372 lone 4 100 - 4 - HB VAL 119 - HH2 TRP 72 lone 4 100 - 4 - HG2 PRO 40 - HH2 TRP 372 lone 4 100 - 4 - 221/6.6=1 HG2 PRO 40 - HH2 TRP 72 lone 4 100 - 4 - 221/6.6=1 QG GLU 54 - HH2 TRP 72 lone 2 100 - 2 - 5.7/1706=1 QG GLU 54 - HH2 TRP 372 lone 2 100 - 2 - 5.7/1706=1 HG3 GLU 114 - HH2 TRP 372 lone 2 100 - 2 - HG3 GLU 114 - HH2 TRP 72 lone 2 100 - 2 - HG2 PRO 58 - HH2 TRP 372 lone 2 99 - 2 - HG2 PRO 58 - HH2 TRP 72 lone 2 99 - 2 - HG3 GLU 76 - HH2 TRP 372 lone 2 90 - 2 - HG3 GLU 76 - HH2 TRP 72 lone 1 90 - 2 - Peak 203 from c13ar.peaks (1.78, 7.40, 125.83 ppm; 4.15 A): 6 out of 26 assignments used, quality = 0.95: HB2 LEU 86 + HH2 TRP 372 OK 45 87 - 52 - ~194=8, 5.4/120=7, ~191=6, 1.8/3072=5...(20) HB2 LEU 86 + HH2 TRP 72 OK 45 87 - 51 - ~194=8, 5.4/120=6, ~191=6, 1.8/3072=5...(20) HG LEU 87 + HH2 TRP 372 OK 36 68 - 53 - 2.1/3090=15, 2.1/205=9, 4.3/120=9, ~215=7...(13) HG LEU 87 + HH2 TRP 72 OK 36 68 - 52 - 2.1/3090=15, 2.1/205=9, 4.3/120=9, ~215=7...(13) HG LEU 86 + HH2 TRP 372 OK 35 76 - 46 - ~194=10, ~191=5, 2.9/3072=4, ~193=4...(18) HG LEU 86 + HH2 TRP 72 OK 35 76 - 46 - ~194=10, ~191=5, 2.9/3072=4, ~3081=4...(18) QB ARG 48 - HH2 TRP 372 OK 24 100 - 24 - 4.2/134=10, 2.1/1982=4, 2.1/1988=3, 1994/2.5=2...(6) QB ARG 48 - HH2 TRP 72 OK 24 100 - 24 - 4.2/134=10, 2.1/1982=4, 2.1/1988=3, 1994/2.5=2...(6) HB3 ARG 74 - HH2 TRP 372 OK 17 92 - 19 - 7.0/207=5, 3.2/184=3, 7.0/206=3, ~2671=2...(7) HB3 ARG 74 - HH2 TRP 72 OK 17 92 - 18 - 7.0/207=5, 3.2/184=3, 7.0/206=3, ~2671=2...(7) QE MET 83 - HH2 TRP 372 OK 11 98 - 11 - 2937/207=3, 3.3/200=1, 1635/206=1 QE MET 83 - HH2 TRP 72 OK 11 98 - 11 - 2937/207=3, 3.3/200=1, 1635/206=1 HB2 ARG 108 - HH2 TRP 372 poor 9 85 - 11 - ~213=2, 3.5/3654=2, ~3654=2, 3.0/2259=1 QB LEU 84 - HH2 TRP 372 poor 9 65 - 13 - 2.3/205=2, 2938/207=2, 7.5/3072=1, 190/2.5=1 HB2 ARG 108 - HH2 TRP 72 poor 9 85 - 10 - 3.5/3654=2, ~213=2, ~3654=1, 3.0/2259=1 QB LEU 84 - HH2 TRP 72 poor 9 65 - 13 - 2.3/205=2, 2938/207=2, 7.5/3072=1, 190/2.5=1 HB2 LEU 45 - HH2 TRP 372 lone 5 65 - 7 - 6.9/206=2, 8.7/184=1, 8.7/200=1 HB2 LEU 45 - HH2 TRP 72 lone 5 65 - 7 - 6.9/206=2, 8.7/184=1, 8.7/200=1 HG2 ARG 78 - HH2 TRP 372 lone 2 93 - 3 - HG2 ARG 78 - HH2 TRP 72 lone 2 93 - 3 - HB3 GLU 41 - HH2 TRP 372 lone 2 95 - 2 - HB3 GLU 41 - HH2 TRP 72 lone 2 95 - 2 - HB3 GLU 53 - HH2 TRP 372 lone 2 99 - 2 - HB3 GLU 53 - HH2 TRP 72 lone 2 99 - 2 - HB3 ARG 124 - HH2 TRP 372 lone 1 90 - 1 - HB3 ARG 124 - HH2 TRP 72 lone 1 90 - 1 - Peak 204 from c13ar.peaks (1.00, 7.40, 125.83 ppm; 3.22 A): 6 out of 8 assignments used, quality = 0.81: QD2 LEU 87 + HH2 TRP 372 OK 45 100 - 45 - 3090=15, 215/2.4=7, 192/2.5=6, 3.9/120=6...(10) QD2 LEU 87 + HH2 TRP 72 OK 45 100 - 45 - 3090=15, 215/2.4=7, 192/2.5=6, 3.9/120=6...(10) ?HB3 LEU 73 + HH2 TRP 372 OK 12 100 - 12 - 192/2.5=4, 215/2.4=4, 1894/207=2 ?HB3 LEU 73 + HH2 TRP 72 OK 12 100 - 12 - 192/2.5=4, 215/2.4=3, 1894/207=2 HG LEU 65 + HH2 TRP 372 OK 11 65 - 16 - 2.1/205=3, 192/2.5=2, 215/2.4=1, ~2405=1...(6) HG LEU 65 + HH2 TRP 72 OK 10 65 - 16 - 2.1/205=2, 192/2.5=2, 215/2.4=1, ~2405=1...(6) QG2 VAL 119 - HH2 TRP 372 lone 2 81 - 3 - QG2 VAL 119 - HH2 TRP 72 lone 2 81 - 3 - Peak 205 from c13ar.peaks (0.74, 7.40, 125.83 ppm; 3.91 A): 8 out of 12 assignments used, quality = 0.94: QD1 LEU 87 + HH2 TRP 372 OK 56 100 - 57 - 2.1/3090=14, 3094/4.3=9, 3.9/120=9, ~215=6...(15) QD1 LEU 87 + HH2 TRP 72 OK 56 100 - 56 - 2.1/204=14, 3094/4.3=9, 3.9/120=8, ~215=6...(15) QD1 LEU 65 + HH2 TRP 372 OK 26 93 - 28 - 2.1/204=3, 2397/2.5=3, ~2405=2, ~192=2...(13) QD1 LEU 65 + HH2 TRP 72 OK 25 93 - 27 - 2.1/204=3, 2397/2.5=3, ~192=2, ~2405=2...(12) QD2 LEU 89 + HH2 TRP 372 OK 15 100 - 15 - 3.1/202=2, 8.4/120=2, 8.4/3090=2, 6.2/201=2...(6) QD2 LEU 89 + HH2 TRP 72 OK 15 100 - 15 - 3.1/202=2, 8.4/120=2, 8.4/3090=2, 6.2/201=2...(6) QD1 LEU 84 + HH2 TRP 372 OK 13 100 - 13 - 3067/207=3 QD1 LEU 84 + HH2 TRP 72 OK 13 100 - 13 - 3067/207=3 QD2 LEU 45 - HH2 TRP 372 lone 6 97 - 6 - 8.3/184=1, 8.3/200=1, 7.2/206=1 QD2 LEU 45 - HH2 TRP 72 lone 6 97 - 6 - 8.3/184=1, 8.3/200=1, 7.2/206=1 ?HB3 LEU 73 - HH2 TRP 372 lone 5 95 - 5 - 216/2.4=1 ?HB3 LEU 73 - HH2 TRP 72 lone 5 95 - 5 - Peak 206 from c13ar.peaks (0.29, 7.40, 125.83 ppm; 4.47 A): 4 out of 8 assignments used, quality = 0.97: QD1 LEU 73 + HH2 TRP 372 OK 69 96 - 72 - 2.1/207=21, ~198=13, ~218=12, 217/2.4=12...(22) QD1 LEU 73 + HH2 TRP 72 OK 69 96 - 72 - 2.1/207=21, ~198=13, ~218=12, 217/2.4=12...(21) HB3 ARG 44 + HH2 TRP 372 OK 42 100 - 42 - ~199=10, 3.9/200=7, 3.9/184=7, 195/2.5=6...(9) HB3 ARG 44 + HH2 TRP 72 OK 41 100 - 41 - ~199=10, 3.9/200=7, 3.9/184=7, 195/2.5=6...(9) QD2 LEU 62 - HH2 TRP 372 OK 18 99 - 18 - 2310/2.5=3, 217/2.4=2, 210/4.3=2, 6.3/2259=1...(7) QD2 LEU 62 - HH2 TRP 72 OK 18 99 - 18 - 2310/2.5=3, 217/2.4=2, 210/4.3=2, 261/5.0=1...(7) ?HB3 LEU 73 - HH2 TRP 372 lone 0 41 - 1 - ?HB3 LEU 73 - HH2 TRP 72 lone 0 41 - 1 - Peak 207 from c13ar.peaks (-0.65, 7.40, 125.83 ppm; 4.08 A): 2 out of 2 assignments used, quality = 0.91: QD2 LEU 73 + HH2 TRP 372 OK 71 99 - 72 - 198/2.5=17, 218/2.4=15, 211/4.3=10, 2.1/206=8...(22) QD2 LEU 73 + HH2 TRP 72 OK 70 99 - 71 - 198/2.5=17, 218/2.4=15, 211/4.3=11, 2.1/206=8...(21) Peak 208 from c13ar.peaks (0.95, 7.11, 120.14 ppm; 4.11 A): 4 out of 10 assignments used, quality = 0.60: ?HB3 LEU 73 + HE3 TRP 72 OK 30 100 - 30 - 1906/6.2=7, 1894/8.1=5, 1911/8.0=4, 1895/8.1=4...(10) ?HB3 LEU 73 + HE3 TRP 372 OK 28 100 - 28 - 1906/5.9=8, 1894/8.6=4, 1894/211=4, 1895/8.6=3...(9) QD2 LEU 68 + HE3 TRP 72 OK 12 90 - 13 - 6.1/123=5, 7.4/136=2, 2531/5.0=1 QD2 LEU 68 + HE3 TRP 372 OK 11 90 - 12 - 6.1/123=5, 7.4/136=2, 2531/5.0=1, 753/5.9=1 HG LEU 65 - HE3 TRP 72 poor 8 71 - 11 - 2.1/209=3, ~216=2, 2391/5.0=1 HG LEU 65 - HE3 TRP 372 lone 7 71 - 10 - 2.1/209=2, ~216=2, 2391/5.0=1 QD1 LEU 93 - HE3 TRP 72 lone 2 87 - 2 - QD1 LEU 93 - HE3 TRP 372 lone 2 87 - 2 - QD1 LEU 118 - HE3 TRP 72 lone 1 81 - 1 - QD1 LEU 118 - HE3 TRP 372 lone 1 81 - 1 - Peak 209 from c13ar.peaks (0.76, 7.11, 120.14 ppm; 4.12 A): 10 out of 12 assignments used, quality = 0.92: HG LEU 73 + HE3 TRP 372 OK 38 60 - 64 - 2.1/211=17, 2.1/210=11, ~218=10, 3.0/208=8...(18) HG LEU 73 + HE3 TRP 72 OK 37 60 - 61 - 2.1/211=17, 2.1/210=11, ~218=10, 3.0/208=9...(14) QD1 LEU 87 + HE3 TRP 372 OK 32 76 - 42 - 2.1/3089=10, 3094=9, ~215=7, ~3089=6...(11) QD1 LEU 87 + HE3 TRP 72 OK 31 76 - 41 - 2.1/3089=10, 3094=9, ~215=7, ~3089=6...(10) QD1 LEU 65 + HE3 TRP 72 OK 16 98 - 16 - 2.1/208=3, 216/2.5=2, 2397/5.0=2, ~215=1...(6) QD1 LEU 65 + HE3 TRP 372 OK 14 98 - 15 - 216/2.5=2, 2.1/208=2, 2397/5.0=2, ~215=1 QD1 LEU 84 + HE3 TRP 372 OK 13 76 - 18 - 4.5/137=6, 3067/211=2, 3067/8.6=2, 2997/8.6=2...(7) QD1 LEU 84 + HE3 TRP 72 OK 13 76 - 17 - 4.5/137=5, 3067/211=3, 2997/8.1=2, 3026/8.8=1...(7) ?HB3 LEU 73 + HE3 TRP 372 OK 10 96 - 11 - 2636/4.1=2, 216/2.5=2, 2634/4.1=2 ?HB3 LEU 73 + HE3 TRP 72 OK 10 96 - 11 - 2636/4.2=2, 2634/4.2=1, 216/2.5=1 QD2 LEU 89 - HE3 TRP 72 lone 4 71 - 6 - 8.4/3089=1 QD2 LEU 89 - HE3 TRP 372 lone 4 71 - 5 - 8.4/3089=1 Peak 210 from c13ar.peaks (0.29, 7.11, 120.14 ppm; 4.21 A): 2 out of 8 assignments used, quality = 0.93: QD1 LEU 73 + HE3 TRP 72 OK 73 99 - 74 - 2.1/211=18, 8.1=14, 217/2.5=11, ~218=11...(23) QD1 LEU 73 + HE3 TRP 372 OK 73 99 - 73 - 2.1/211=17, 1925=14, 217/2.5=11, ~218=11...(24) HB3 ARG 44 - HE3 TRP 372 OK 25 99 - 25 - 5.8/125=4, 206/4.3=3, 261/5.3=3, 195/5.0=3...(8) HB3 ARG 44 - HE3 TRP 72 OK 24 99 - 24 - 5.8/125=4, 206/4.3=3, 261/5.3=3, 195/5.0=3...(7) QD2 LEU 62 - HE3 TRP 72 OK 15 100 - 15 - 217/2.5=2, 2310/5.0=2, 206/4.3=1 QD2 LEU 62 - HE3 TRP 372 OK 15 100 - 15 - 217/2.5=2, 2310/5.0=2, 206/4.3=2, 755/5.9=1 ?HB3 LEU 73 - HE3 TRP 372 lone 0 40 - 1 - ?HB3 LEU 73 - HE3 TRP 72 lone 0 40 - 1 - Peak 211 from c13ar.peaks (-0.65, 7.11, 120.14 ppm; 4.26 A): 2 out of 2 assignments used, quality = 0.96: QD2 LEU 73 + HE3 TRP 72 OK 81 99 - 82 - 218/2.5=16, 8.1=15, 207/4.3=12, 2.1/210=12...(27) QD2 LEU 73 + HE3 TRP 372 OK 78 99 - 79 - 218/2.5=16, 207/4.3=12, 2.1/210=12, 198/5.0=10...(27) Peak 212 from c13ar.peaks (3.32, 7.10, 120.66 ppm; 4.00 A): 2 out of 4 assignments used, quality = 0.81: HB2 TRP 72 + HZ3 TRP 72 OK 62 100 - 62 - 6.4=24, 1.8/214=18, 122/2.5=18, ~124=13...(9) HB2 TRP 72 + HZ3 TRP 372 OK 51 100 - 51 - 1.8/214=14, 122/2.5=11, ~124=8, 232/6.3=5...(15) QD ARG 123 - HZ3 TRP 372 lone 3 100 - 3 - QD ARG 123 - HZ3 TRP 72 lone 3 100 - 2 - Peak 213 from c13ar.peaks (3.13, 7.10, 120.66 ppm; 4.26 A): 4 out of 4 assignments used, quality = 0.66: HA CYS 69 + HZ3 TRP 372 OK 33 90 - 37 - 123/2.5=13, 2537/6.6=5, 2553/6.3=5, 2638/6.3=4...(13) HA CYS 69 + HZ3 TRP 72 OK 30 90 - 34 - 123/2.5=13, 2537/6.6=5, 2553/6.4=5, 2638/6.4=4...(10) HD3 ARG 108 + HZ3 TRP 372 OK 15 95 - 16 - 123/2.5=5, 3654/2.4=3, 3654/4.3=2, 2638/6.3=2...(6) HD3 ARG 108 + HZ3 TRP 72 OK 13 95 - 14 - 123/2.5=4, 3654/2.4=3, 3654/4.3=2, 2638/6.4=2...(6) Peak 214 from c13ar.peaks (2.77, 7.10, 120.66 ppm; 4.11 A): 2 out of 10 assignments used, quality = 0.87: HB3 TRP 72 + HZ3 TRP 72 OK 69 100 - 69 - 6.4=26, 1.8/212=21, 124/2.5=20, ~122=14...(13) HB3 TRP 72 + HZ3 TRP 372 OK 56 100 - 56 - 1.8/212=17, 124/2.5=13, ~122=9, 232/6.3=5...(16) HD3 ARG 78 - HZ3 TRP 372 lone 3 99 - 3 - QB PRO 40 - HZ3 TRP 372 lone 3 57 - 5 - 1567/6.6=2, 251/5.9=1 HD3 ARG 78 - HZ3 TRP 72 lone 3 99 - 3 - QB PRO 40 - HZ3 TRP 72 lone 3 57 - 5 - 1567/6.6=2, 251/5.9=1 QB TYR 52 - HZ3 TRP 372 lone 1 87 - 2 - QB TYR 52 - HZ3 TRP 72 lone 1 87 - 1 - HB2 ASP 37 - HZ3 TRP 372 lone 1 68 - 1 - HB2 ASP 37 - HZ3 TRP 72 lone 1 68 - 1 - Peak 215 from c13ar.peaks (1.00, 7.10, 120.66 ppm; 3.92 A): 6 out of 8 assignments used, quality = 0.87: QD2 LEU 87 + HZ3 TRP 372 OK 52 100 - 52 - 3090/2.4=13, 3089=10, ~3094=9, 3089/2.5=8...(13) QD2 LEU 87 + HZ3 TRP 72 OK 52 100 - 52 - 3090/2.4=13, 3089=10, ~3094=9, 3089/2.5=8...(12) ?HB3 LEU 73 + HZ3 TRP 372 OK 17 100 - 17 - 204/2.4=4, 192/4.3=4, 1894/218=3, 1906/8.1=3 ?HB3 LEU 73 + HZ3 TRP 72 OK 17 100 - 17 - 204/2.4=4, 192/4.3=4, 1894/218=3, 1906/8.4=3 HG LEU 65 + HZ3 TRP 372 OK 11 76 - 14 - 204/2.4=3, 2.1/216=2, ~205=2, 192/4.3=2 HG LEU 65 + HZ3 TRP 72 OK 11 76 - 14 - 204/2.4=3, 2.1/216=2, ~205=2, 192/4.3=2 QG2 VAL 119 - HZ3 TRP 372 lone 4 89 - 4 - QG2 VAL 119 - HZ3 TRP 72 lone 3 89 - 4 - Peak 216 from c13ar.peaks (0.76, 7.10, 120.66 ppm; 4.04 A): 6 out of 12 assignments used, quality = 0.89: HG LEU 73 + HZ3 TRP 372 OK 39 60 - 65 - 2.1/218=16, 2.1/217=11, ~207=10, ~211=9...(20) HG LEU 73 + HZ3 TRP 72 OK 39 60 - 64 - 2.1/218=16, 2.1/217=11, ~207=10, ~211=10...(18) QD1 LEU 87 + HZ3 TRP 372 OK 35 76 - 46 - 2.1/215=12, 3094/2.5=11, ~3090=8, ~204=8...(10) QD1 LEU 87 + HZ3 TRP 72 OK 34 76 - 45 - 2.1/215=12, 3094/2.5=11, ~3090=8, ~204=8...(10) QD1 LEU 65 + HZ3 TRP 372 OK 16 98 - 16 - 2.1/215=2, 209/2.5=2, 205/2.4=2, 2397/4.3=2...(6) QD1 LEU 65 + HZ3 TRP 72 OK 16 98 - 16 - 2.1/215=2, 209/2.5=2, 205/2.4=2, 2397/4.3=2...(6) ?HB3 LEU 73 - HZ3 TRP 372 lone 8 96 - 8 - 209/2.5=2, 2636/6.3=1 QD1 LEU 84 - HZ3 TRP 372 lone 7 76 - 10 - 3067/218=2, 209/2.5=2, 2997/217=1, 205/2.4=1 QD1 LEU 84 - HZ3 TRP 72 lone 7 76 - 9 - 3067/218=2, 209/2.5=2, 2997/217=1, 205/2.4=1 ?HB3 LEU 73 - HZ3 TRP 72 lone 7 96 - 7 - 209/2.5=2, 2636/6.4=1 QD2 LEU 89 - HZ3 TRP 372 lone 5 71 - 6 - 8.4/215=2, ~202=1, 205/2.4=1 QD2 LEU 89 - HZ3 TRP 72 lone 4 71 - 6 - 8.4/215=2, ~202=1, 205/2.4=1 Peak 217 from c13ar.peaks (0.28, 7.10, 120.66 ppm; 4.40 A): 2 out of 8 assignments used, quality = 0.94: QD1 LEU 73 + HZ3 TRP 72 OK 76 100 - 76 - 2.1/218=19, ~207=12, ~211=12, 210/2.5=12...(22) QD1 LEU 73 + HZ3 TRP 372 OK 75 100 - 75 - 2.1/218=19, ~207=12, 210/2.5=12, ~211=11...(22) HB3 ARG 44 - HZ3 TRP 372 OK 21 97 - 21 - 206/2.4=5, 195/4.3=4, 210/2.5=4, 261/5.9=3...(6) HB3 ARG 44 - HZ3 TRP 72 OK 20 97 - 21 - 206/2.4=5, 195/4.3=4, 210/2.5=4, 261/5.9=3 QD2 LEU 62 - HZ3 TRP 372 OK 13 100 - 13 - 210/2.5=2, 206/2.4=2, 2310/4.3=2 QD2 LEU 62 - HZ3 TRP 72 OK 13 100 - 13 - 210/2.5=2, 206/2.4=2, 2310/4.3=2 ?HB3 LEU 73 - HZ3 TRP 372 lone 0 40 - 1 - ?HB3 LEU 73 - HZ3 TRP 72 lone 0 40 - 1 - Peak 218 from c13ar.peaks (-0.64, 7.10, 120.66 ppm; 4.27 A): 2 out of 2 assignments used, quality = 0.95: QD2 LEU 73 + HZ3 TRP 72 OK 78 100 - 78 - 207/2.4=17, 211/2.5=17, 2.1/217=12, 198/4.3=12...(24) QD2 LEU 73 + HZ3 TRP 372 OK 78 100 - 78 - 207/2.4=18, 211/2.5=16, 198/4.3=12, 2.1/217=12...(24) Peak 219 from c13ar.peaks (3.31, 7.18, 126.87 ppm; 4.03 A): 2 out of 4 assignments used, quality = 0.97: HB2 TRP 72 + HD1 TRP 72 OK 92 92 - 100 - 3.8=100 HB2 TRP 72 + HD1 TRP 372 OK 59 92 - 64 - 3.0/50=16, 232/3.9=10, 1.8/220=9, 2644=8...(17) QD ARG 123 - HD1 TRP 372 lone 4 90 - 4 - QD ARG 123 - HD1 TRP 72 lone 3 90 - 4 - Peak 220 from c13ar.peaks (2.75, 7.18, 126.87 ppm; 3.26 A): 4 out of 10 assignments used, quality = 0.93: HB3 TRP 72 + HD1 TRP 72 OK 74 97 - 76 - 3.8=61, 3.0/50=15, 124/5.1=4, 4.2/316=4...(10) HB3 TRP 72 + HD1 TRP 372 OK 48 97 - 50 - 3.0/50=11, 1.8/219=9, 232/3.9=7, 231/4.4=6...(15) QB PRO 40 + HD1 TRP 372 OK 27 89 - 31 - 2.2/51=13, 1567=6, 2.2/221=4, 2.2/222=4...(6) QB PRO 40 + HD1 TRP 72 OK 27 89 - 30 - 2.2/51=12, 1567=6, 2.2/221=4, 2.2/222=4...(6) HA ARG 44 - HD1 TRP 372 OK 25 83 - 30 - 2.9/54=8, 4.5/223=5, 3.0/226=4, 1842=2...(11) HA ARG 44 - HD1 TRP 72 OK 24 83 - 29 - 2.9/54=7, 4.5/223=5, 3.0/226=4, 1842=2...(11) HG2 GLN 64 - HD1 TRP 372 lone 5 65 - 7 - 3.0/221=2, 2338/5.0=1, ~252=1, 251/2.6=1 HG2 GLN 64 - HD1 TRP 72 lone 4 65 - 7 - 3.0/221=2, 2338/5.0=1, ~252=1 HD3 ARG 78 - HD1 TRP 372 lone 4 85 - 5 - 2801/225=1 HD3 ARG 78 - HD1 TRP 72 lone 4 85 - 5 - 2801/225=1 Peak 221 from c13ar.peaks (2.29, 7.18, 126.87 ppm; 3.44 A): 4 out of 28 assignments used, quality = 0.47: HG2 PRO 40 + HD1 TRP 372 OK 19 76 - 25 - 3.8/51=9, 2.2/1567=8, 1.8/222=5, 6.0/52=2 HG2 PRO 40 + HD1 TRP 72 OK 18 76 - 24 - 3.8/51=9, 2.2/1567=7, 1.8/222=4, 6.0/52=2 HB2 GLN 64 + HD1 TRP 372 OK 11 99 - 11 - 252/2.6=2, 2342/5.0=2, 2342/5.6=1, 2328/9.0=1 HB2 GLN 64 + HD1 TRP 72 OK 10 99 - 10 - 252/2.6=2, 2342/5.0=2, 2342/5.9=1, 2328/8.8=1 HG2 GLU 41 - HD1 TRP 372 poor 8 68 - 12 - 4.0/52=3, 7.1/51=3, 7.0/1567=2, 7.9/223=2 HG2 GLU 41 - HD1 TRP 72 poor 8 68 - 12 - 4.0/52=3, 7.1/51=3, 7.0/1567=2, 7.9/223=1 HG2 PRO 97 - HD1 TRP 372 lone 7 99 - 7 - 252/2.6=1, 1.8/222=1 HG2 PRO 97 - HD1 TRP 72 lone 7 99 - 6 - 252/2.6=1, 1.8/222=1 HB2 LEU 89 - HD1 TRP 372 lone 5 73 - 7 - 5.7/224=1 HB2 LEU 89 - HD1 TRP 72 lone 5 73 - 7 - 5.7/224=1 HB2 PRO 38 - HD1 TRP 372 lone 5 76 - 6 - 8.3/51=2, 8.6/1567=1, 5.2/53=1 HB2 PRO 38 - HD1 TRP 72 lone 5 76 - 6 - 8.3/51=2, 8.6/1567=1, 5.2/53=1 HB VAL 119 - HD1 TRP 372 lone 4 83 - 5 - 4.0/104=3 HB VAL 119 - HD1 TRP 72 lone 4 83 - 5 - 4.0/104=3 HG3 GLU 114 - HD1 TRP 372 lone 2 83 - 2 - HG3 GLU 114 - HD1 TRP 72 lone 2 83 - 2 - QB GLN 107 - HD1 TRP 372 lone 1 98 - 1 - QB GLN 107 - HD1 TRP 72 lone 1 98 - 1 - QG GLU 54 - HD1 TRP 372 lone 1 68 - 2 - QG GLU 54 - HD1 TRP 72 lone 1 68 - 2 - HG3 GLU 76 - HD1 TRP 372 lone 1 99 - 1 - HG3 GLU 76 - HD1 TRP 72 lone 1 99 - 1 - HG2 PRO 58 - HD1 TRP 372 lone 1 60 - 1 - HB2 PRO 126 - HD1 TRP 372 lone 1 78 - 1 - HG2 PRO 58 - HD1 TRP 72 lone 1 60 - 1 - HB2 PRO 126 - HD1 TRP 72 lone 1 78 - 1 - QG GLU 125 - HD1 TRP 372 lone 1 93 - 1 - QG GLU 125 - HD1 TRP 72 lone 1 93 - 1 - Peak 222 from c13ar.peaks (2.10, 7.18, 126.87 ppm; 4.10 A): 4 out of 28 assignments used, quality = 0.72: HG3 PRO 40 + HD1 TRP 372 OK 35 99 - 35 - 3.8/51=13, 2.2/1567=12, 1.8/221=6, 6.0/52=3...(7) HG3 PRO 40 + HD1 TRP 72 OK 34 99 - 34 - 3.8/51=13, 2.2/1567=11, 1.8/221=6, 6.0/52=3...(7) QB GLU 85 + HD1 TRP 372 OK 19 87 - 22 - 6.0/225=7, 6.0/224=3, 5.8/3071=2, 5.1/3086=2...(9) QB GLU 85 + HD1 TRP 72 OK 19 87 - 22 - 6.0/225=7, 6.0/224=3, 5.8/3071=2, 5.1/3086=2...(9) HG3 PRO 97 - HD1 TRP 372 lone 9 100 - 9 - 1.8/221=2, ~252=1, ~253=1 HG3 PRO 97 - HD1 TRP 72 lone 8 100 - 8 - 1.8/221=2, ~252=1, ~253=1 HB2 LEU 118 - HD1 TRP 372 lone 7 90 - 8 - 4.6/104=4 HB2 LEU 118 - HD1 TRP 72 lone 7 90 - 8 - 4.6/104=4 HB3 PRO 38 - HD1 TRP 372 lone 7 71 - 9 - 8.3/51=3, 8.6/1567=2, 1.8/221=2, 5.2/53=2 HB3 PRO 38 - HD1 TRP 72 lone 7 71 - 9 - 8.3/51=3, 8.6/1567=2, 1.8/221=2, 5.2/53=2 QB GLU 67 - HD1 TRP 372 lone 6 89 - 7 - 7.3/2537=3 QB GLU 67 - HD1 TRP 72 lone 6 89 - 6 - 7.3/2537=3 QB PRO 75 - HD1 TRP 372 lone 4 90 - 5 - 8.9/227=2, 8.9/226=1 QB PRO 75 - HD1 TRP 72 lone 4 90 - 5 - 8.9/227=2, 8.9/226=1 QB GLU 114 - HD1 TRP 372 lone 4 98 - 4 - 4.0/104=1 QB GLU 114 - HD1 TRP 72 lone 4 98 - 4 - 4.0/104=1 HB2 PRO 112 - HD1 TRP 372 lone 3 99 - 3 - 3752/8.4=1 HB2 PRO 112 - HD1 TRP 72 lone 3 99 - 3 - 3752/8.3=1 HG3 PRO 98 - HD1 TRP 72 lone 3 100 - 3 - HG3 PRO 98 - HD1 TRP 372 lone 3 100 - 3 - HG2 PRO 109 - HD1 TRP 372 lone 3 100 - 3 - HG2 PRO 109 - HD1 TRP 72 lone 2 100 - 2 - QB GLN 105 - HD1 TRP 372 lone 2 97 - 2 - QB GLN 105 - HD1 TRP 72 lone 2 97 - 2 - HB2 GLU 60 - HD1 TRP 372 lone 1 81 - 2 - HB2 GLU 60 - HD1 TRP 72 lone 1 81 - 1 - QB GLN 59 - HD1 TRP 372 lone 1 100 - 1 - QB GLN 59 - HD1 TRP 72 lone 1 100 - 1 - Peak 223 from c13ar.peaks (1.62, 7.18, 126.87 ppm; 3.17 A): 2 out of 14 assignments used, quality = 0.64: QB ALA 43 + HD1 TRP 372 OK 41 95 - 43 - 1651=9, 1632/4.4=7, 3.5/54=6, 1630/3.9=5...(15) QB ALA 43 + HD1 TRP 72 OK 38 95 - 41 - 1651=9, 1632/4.5=7, 3.5/54=6, 1630/3.8=5...(13) QG ARG 48 - HD1 TRP 372 lone 8 100 - 8 - 2.9/1346=2, 258/2.6=1 QG ARG 48 - HD1 TRP 72 lone 8 100 - 8 - 2.9/1346=2, 258/2.6=1 HG LEU 45 - HD1 TRP 372 lone 7 99 - 7 - 8.1/54=1, 8.9/1651=1 HG LEU 45 - HD1 TRP 72 lone 7 99 - 7 - 8.1/54=1, 8.9/1651=1 QB ALA 95 - HD1 TRP 372 lone 5 97 - 6 - QB ALA 95 - HD1 TRP 72 lone 5 97 - 5 - HG2 LYS 80 - HD1 TRP 372 lone 2 100 - 2 - HG2 LYS 80 - HD1 TRP 72 lone 2 100 - 2 - QG ARG 46 - HD1 TRP 372 lone 1 71 - 1 - QG ARG 46 - HD1 TRP 72 lone 1 71 - 1 - ?HB3 LEU 73 - HD1 TRP 372 lone 0 45 - 0 - ?HB3 LEU 73 - HD1 TRP 72 lone 0 45 - 0 - Peak 224 from c13ar.peaks (0.90, 7.18, 126.87 ppm; 4.09 A): 4 out of 20 assignments used, quality = 0.87: QD2 LEU 86 + HD1 TRP 372 OK 52 93 - 56 - 2.1/225=18, ~260=9, 259/2.6=7, 3077=6...(15) QD2 LEU 86 + HD1 TRP 72 OK 52 93 - 56 - 2.1/225=18, ~260=9, 259/2.6=7, 3077=6...(15) QG1 VAL 88 + HD1 TRP 372 OK 24 100 - 24 - 8.0/225=3, 5.7/52=3, 259/2.6=3, 3.2/3153=2...(9) QG1 VAL 88 + HD1 TRP 72 OK 24 100 - 24 - 8.0/225=3, 5.7/52=3, 259/2.6=3, 3.2/3153=2...(9) QG2 ILE 100 - HD1 TRP 372 lone 8 100 - 8 - 259/2.6=1, 193/5.0=1, 1676/5.8=1 QG2 ILE 100 - HD1 TRP 72 lone 8 100 - 8 - 259/2.6=1, 193/5.0=1 QD2 LEU 118 - HD1 TRP 372 lone 7 97 - 8 - 4.9/104=4, 3.1/222=1 QD2 LEU 118 - HD1 TRP 72 lone 7 97 - 7 - 4.9/104=4 HB3 LEU 96 - HD1 TRP 372 lone 6 90 - 7 - HB3 LEU 96 - HD1 TRP 72 lone 6 90 - 7 - QD1 ILE 100 - HD1 TRP 372 lone 6 73 - 8 - 2729/3.9=2, 259/2.6=1 QD1 ILE 100 - HD1 TRP 72 lone 6 73 - 8 - 2729/3.8=2, 259/2.6=1 QD1 LEU 118 - HD1 TRP 372 lone 4 63 - 7 - 4.9/104=4, 3.1/222=1 QD1 LEU 118 - HD1 TRP 72 lone 4 63 - 7 - 4.9/104=4 QG1 VAL 77 - HD1 TRP 372 lone 3 100 - 3 - QG1 VAL 77 - HD1 TRP 72 lone 3 100 - 3 - QG2 VAL 77 - HD1 TRP 372 lone 2 87 - 3 - ?HB3 LEU 73 - HD1 TRP 372 lone 2 100 - 2 - ?HB3 LEU 73 - HD1 TRP 72 lone 2 100 - 2 - QG2 VAL 77 - HD1 TRP 72 lone 2 87 - 3 - Peak 225 from c13ar.peaks (0.68, 7.18, 126.87 ppm; 3.94 A): 2 out of 4 assignments used, quality = 0.82: QD1 LEU 86 + HD1 TRP 372 OK 58 97 - 60 - 260/2.6=12, 2.1/224=8, 3080=7, 194/5.0=7...(20) QD1 LEU 86 + HD1 TRP 72 OK 57 97 - 59 - 260/2.6=12, 2.1/224=8, 3080=7, 194/5.0=7...(19) ?HB3 LEU 73 - HD1 TRP 372 lone 2 91 - 2 - ?HB3 LEU 73 - HD1 TRP 72 lone 2 91 - 2 - Peak 226 from c13ar.peaks (0.30, 7.18, 126.87 ppm; 4.14 A): 6 out of 8 assignments used, quality = 0.93: HB3 ARG 44 + HD1 TRP 372 OK 46 97 - 48 - 4.0/54=10, ~263=7, 5.8/223=6, 261/2.6=5...(15) QD1 LEU 73 + HD1 TRP 72 OK 46 73 - 62 - 2.1/227=17, 8.3=12, ~262=8, ~1791=8...(17) HB3 ARG 44 + HD1 TRP 72 OK 46 97 - 47 - 4.0/54=10, ~263=6, 5.8/223=5, 261/2.6=5...(15) QD1 LEU 73 + HD1 TRP 372 OK 44 73 - 60 - 2.1/227=18, ~262=8, ~1791=8, 4.7/316=6...(18) QD2 LEU 62 + HD1 TRP 372 OK 11 85 - 13 - 261/2.6=1, 2310/5.0=1 QD2 LEU 62 + HD1 TRP 72 OK 11 85 - 13 - 261/2.6=1, 2310/5.0=1 ?HB3 LEU 73 - HD1 TRP 372 lone 1 43 - 3 - 656/648=1, 656/648=1 ?HB3 LEU 73 - HD1 TRP 72 lone 1 43 - 3 - 656/648=1, 656/648=1 Peak 227 from c13ar.peaks (-0.65, 7.18, 126.87 ppm; 4.25 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 73 + HD1 TRP 372 OK 73 99 - 74 - 262/2.6=13, 1786=12, 198/5.0=10, 211/5.1=9...(21) QD2 LEU 73 + HD1 TRP 72 OK 70 99 - 71 - 8.3=13, 262/2.6=13, 198/5.0=10, 211/5.1=10...(18) Peak 228 from c13ar.peaks (3.25, 6.54, 118.07 ppm; 4.22 A): 2 out of 18 assignments used, quality = 0.92: HD3 PRO 97 + QE TYR 352 OK 73 96 - 76 - 3421/2.2=14, 1.8/3423=14, 2.3/3429=13, 3420=12...(23) HD3 PRO 97 + QE TYR 52 OK 72 96 - 76 - 3421/2.2=14, 1.8/3423=13, 2.3/3429=13, 3420=12...(23) HB2 PHE 50 - QE TYR 352 OK 17 97 - 18 - 241/2.2=4, 4.6/57=4, 8.4/2064=3, 8.7/2068=2 HA LEU 73 - QE TYR 52 OK 16 95 - 17 - 3.0/238=2, 241/2.2=2, 3.0/236=2, 6.3/56=1 HA LEU 73 - QE TYR 352 OK 16 95 - 16 - 3.0/238=2, 241/2.2=2, 3.0/236=2, 6.3/56=1 HB2 PHE 50 - QE TYR 52 OK 15 97 - 16 - 4.6/57=4, 241/2.2=3, 8.4/229=3, 8.7/2068=2 QD ARG 103 - QE TYR 52 OK 12 100 - 12 - 5.1/56=2, 3.3/233=2, 241/2.2=1 QD ARG 103 - QE TYR 352 OK 12 100 - 12 - 5.1/56=2, 3.3/233=2, 241/2.2=1 QD ARG 124 - QE TYR 52 lone 5 65 - 8 - 7.9/4040=4 QD ARG 124 - QE TYR 352 lone 5 65 - 8 - 7.9/4040=4 HB2 PHE 47 - QE TYR 352 lone 5 71 - 7 - 1976/3.9=2, 4.0/58=2 HB2 PHE 47 - QE TYR 52 lone 5 71 - 7 - 1976/3.9=2, 4.0/58=2 QD ARG 46 - QE TYR 352 lone 4 99 - 4 - 5.5/58=1 QD ARG 46 - QE TYR 52 lone 4 99 - 4 - 5.5/58=1 HD2 ARG 70 - QE TYR 52 lone 2 83 - 3 - HD2 ARG 70 - QE TYR 352 lone 2 83 - 3 - HD2 ARG 108 - QE TYR 352 lone 1 76 - 2 - HD2 ARG 108 - QE TYR 52 lone 1 76 - 2 - Peak 229 from c13ar.peaks (2.78, 6.54, 118.07 ppm; 3.55 A): 2 out of 10 assignments used, quality = 0.95: QB TYR 52 + QE TYR 52 OK 86 100 - 86 - 3.9=73, 2.5/2068=8, ~62=6, ~149=6...(16) QB TYR 52 + QE TYR 352 OK 66 100 - 66 - 2063/2.2=14, 2.1/55=13, 2064=10, 2.5/2068=7...(20) HB2 ASP 120 - QE TYR 352 poor 9 71 - 12 - 6.6/3974=4, 6.6/3975=3 HB2 ASP 120 - QE TYR 52 poor 8 71 - 12 - 6.6/3974=4, 6.6/3975=3 HD3 ARG 78 - QE TYR 352 lone 8 99 - 8 - 242/2.2=2, 2810/8.5=2 HD3 ARG 78 - QE TYR 52 lone 8 99 - 8 - 242/2.2=2, 2810/8.3=2 HB3 TRP 72 - QE TYR 52 lone 6 90 - 7 - 3.9/56=2 HB3 TRP 72 - QE TYR 352 lone 6 90 - 7 - 3.9/56=2 HB2 ASP 37 - QE TYR 352 lone 1 95 - 1 - HB2 ASP 37 - QE TYR 52 lone 1 95 - 1 - Peak 230 from c13ar.peaks (2.41, 6.54, 118.07 ppm; 3.81 A): 4 out of 16 assignments used, quality = 0.91: HB2 PRO 58 + QE TYR 352 OK 63 95 - 67 - 2.3/46=16, 3.0/2160=9, 2168=9, ~42=8...(23) HB2 PRO 58 + QE TYR 52 OK 63 95 - 67 - 2.3/46=16, 2168=9, 3.0/2160=9, ~42=8...(23) HB2 PRO 98 + QE TYR 52 OK 21 99 - 21 - 7.2/3429=3, 8.0/3420=3, 8.0/3423=2, 3.0/49=2...(8) HB2 PRO 98 + QE TYR 352 OK 21 99 - 21 - 7.2/3429=4, 8.0/3420=3, 8.0/3423=2, 3.0/49=2...(8) HG2 GLU 60 - QE TYR 352 OK 16 100 - 16 - 5.2/871=7, 6.4/1664=4, 2231/1769=1, 2231/1769=1 HG2 GLU 60 - QE TYR 52 OK 16 100 - 16 - 5.2/871=7, 6.4/1664=4, 2231/1769=1, 2231/1769=1 HG2 GLU 114 - QE TYR 352 OK 10 90 - 11 - 1.8/2190=3, ~2191=1 HG2 GLU 114 - QE TYR 52 OK 10 90 - 11 - 1.8/2190=3, ~2191=1 QG GLN 105 - QE TYR 352 lone 4 99 - 4 - QG GLN 105 - QE TYR 52 lone 4 99 - 4 - HG2 GLU 76 - QE TYR 352 lone 2 85 - 2 - HG2 GLU 76 - QE TYR 52 lone 2 85 - 2 - HG2 GLU 85 - QE TYR 352 lone 1 90 - 1 - HG2 GLU 85 - QE TYR 52 lone 1 90 - 1 - HG2 GLU 81 - QE TYR 352 lone 1 97 - 1 - HG2 GLU 81 - QE TYR 52 lone 1 97 - 1 - Peak 231 from c13ar.peaks (2.28, 6.54, 118.07 ppm; 3.21 A): 6 out of 28 assignments used, quality = 0.97: HG2 PRO 97 + QE TYR 352 OK 49 99 - 50 - 3429=6, 2.3/3423=6, 2.3/3420=5, ~3421=5...(14) HG2 PRO 97 + QE TYR 52 OK 49 99 - 49 - 3429=6, 2.3/3423=6, 2.3/3420=5, ~3421=5...(14) QG GLU 54 + QE TYR 352 OK 45 93 - 48 - 2190=11, 3.3/2183=10, 2191/2.2=7, 2.1/2193=7...(15) QG GLU 54 + QE TYR 52 OK 43 93 - 46 - 2190=11, 3.3/2183=9, 2191/2.2=7, 2.1/2193=7...(14) HG2 PRO 58 + QE TYR 352 OK 40 89 - 46 - 3.8/46=8, 2.3/230=6, 2.3/2160=6, ~2161=5...(12) HG2 PRO 58 + QE TYR 52 OK 40 89 - 46 - 3.8/46=8, 2.3/230=6, 2.3/2160=6, ~2161=5...(12) HB VAL 119 - QE TYR 352 OK 28 99 - 29 - 2.1/3974=10, 2.1/3975=6, ~250=4, 243/2.2=2 HB VAL 119 - QE TYR 52 OK 28 99 - 28 - 2.1/3974=10, 2.1/3975=6, ~250=4, 243/2.2=2 HG3 GLU 114 - QE TYR 352 lone 9 99 - 9 - 2190=2, 2191/2.2=1, 1.8/230=1 HG3 GLU 114 - QE TYR 52 lone 9 99 - 9 - 2190=2, 2191/2.2=1, 1.8/230=1 HB2 GLN 64 - QE TYR 352 lone 8 100 - 8 - 4.6/58=1 HB2 GLN 64 - QE TYR 52 lone 7 100 - 7 - 4.6/58=1 HG2 PRO 40 - QE TYR 352 lone 4 97 - 4 - HG2 PRO 40 - QE TYR 52 lone 4 97 - 4 - HB2 PRO 38 - QE TYR 352 lone 3 97 - 3 - HB2 PRO 38 - QE TYR 52 lone 3 97 - 3 - HB2 LEU 89 - QE TYR 352 lone 2 96 - 2 - HB2 LEU 89 - QE TYR 52 lone 2 96 - 2 - HG3 GLU 76 - QE TYR 352 lone 2 99 - 2 - HG3 GLU 76 - QE TYR 52 lone 2 99 - 2 - QG GLU 125 - QE TYR 352 lone 2 68 - 2 - QG GLU 125 - QE TYR 52 lone 2 68 - 2 - HG3 GLU 67 - QE TYR 352 lone 2 73 - 2 - HG3 GLU 67 - QE TYR 52 lone 1 73 - 2 - QB GLN 107 - QE TYR 352 lone 1 81 - 1 - QB GLN 107 - QE TYR 52 lone 1 81 - 1 - HG3 GLU 85 - QE TYR 352 lone 1 85 - 1 - HG3 GLU 85 - QE TYR 52 lone 1 85 - 1 - Peak 232 from c13ar.peaks (2.05, 6.54, 118.07 ppm; 3.38 A): 6 out of 24 assignments used, quality = 0.93: HB3 PRO 97 + QE TYR 352 OK 42 96 - 44 - 2.3/3429=8, 3.0/3423=7, 3.0/3420=6, ~3421=5...(13) HB3 PRO 97 + QE TYR 52 OK 42 96 - 44 - 2.3/3429=7, 3.0/3423=7, 3.0/3420=6, ~3421=5...(13) QB GLU 54 + QE TYR 352 OK 33 60 - 55 - 2.5/2183=13, 2.1/2190=11, ~2191=6, ~2184=6...(17) HB3 PRO 58 + QE TYR 352 OK 33 63 - 52 - 2.3/46=13, 1.8/230=8, 3.0/2160=6, ~42=6...(13) HB3 PRO 58 + QE TYR 52 OK 33 63 - 52 - 2.3/46=13, 1.8/230=8, 3.0/2160=6, ~42=6...(13) QB GLU 54 + QE TYR 52 OK 32 60 - 54 - 2.5/2183=13, 2.1/2190=11, ~2191=6, ~2184=6...(16) QB GLU 99 - QE TYR 352 OK 15 100 - 15 - 6.4/3485=4, 4.0/56=3, 7.4/3429=2, 8.8/3420=1 QB GLU 99 - QE TYR 52 OK 15 100 - 15 - 6.4/3485=4, 4.0/56=3, 7.4/3429=2, 8.8/3420=1 HB2 GLN 101 - QE TYR 352 OK 11 97 - 11 - 6.8/3485=3, 6.9/56=1, 4.6/58=1, 3507/240=1 HB2 GLN 101 - QE TYR 52 OK 11 97 - 11 - 6.8/3485=3, 6.9/56=1, 4.6/58=1, 3507/240=1 HG3 GLN 101 - QE TYR 352 lone 10 99 - 10 - 7.4/3485=2, 3.4/58=2 HG3 GLN 101 - QE TYR 52 lone 10 99 - 10 - 7.4/3485=2, 3.4/58=2 HG LEU 68 - QE TYR 352 lone 4 99 - 4 - 2.1/238=2 HG LEU 68 - QE TYR 52 lone 4 99 - 4 - 2.1/238=2 HB2 GLU 125 - QE TYR 352 lone 3 96 - 3 - HB2 GLU 125 - QE TYR 52 lone 3 96 - 3 - HB2 GLU 113 - QE TYR 352 lone 2 57 - 4 - HB2 GLU 113 - QE TYR 52 lone 2 57 - 4 - QG PRO 126 - QE TYR 52 lone 2 81 - 2 - QG PRO 126 - QE TYR 352 lone 2 81 - 2 - QG PRO 38 - QE TYR 352 lone 2 100 - 2 - QG PRO 38 - QE TYR 52 lone 2 100 - 2 - HB2 GLU 41 - QE TYR 52 lone 1 100 - 1 - HB2 GLU 41 - QE TYR 352 lone 1 100 - 1 - Peak 233 from c13ar.peaks (1.91, 6.54, 118.07 ppm; 2.93 A): 2 out of 22 assignments used, quality = 0.59: QB ALA 61 + QE TYR 352 OK 36 96 - 38 - 1665/2.2=12, 1664=12, 2.9/871=6, ~870=2...(7) QB ALA 61 + QE TYR 52 OK 36 96 - 38 - 1665/2.2=12, 1664=12, 2.9/871=6, ~870=2...(7) HB3 ARG 103 - QE TYR 52 lone 6 97 - 6 - 4.0/56=1, 244/2.2=1 HB3 ARG 103 - QE TYR 352 lone 6 97 - 6 - 4.0/56=1 HB3 PRO 112 - QE TYR 52 lone 4 100 - 4 - HB3 PRO 112 - QE TYR 352 lone 4 100 - 4 - HG LEU 118 - QE TYR 352 lone 4 60 - 7 - 7.5/3974=1, 7.5/3975=1 HG LEU 118 - QE TYR 52 lone 4 60 - 7 - 7.5/3974=1, 7.5/3975=1 HB2 LEU 93 - QE TYR 352 lone 4 71 - 5 - 6.9/140=2 HB2 LEU 93 - QE TYR 52 lone 4 71 - 5 - 6.9/140=2 HB2 ARG 124 - QE TYR 52 lone 3 99 - 3 - 7.2/4040=2 HB2 ARG 124 - QE TYR 352 lone 3 99 - 3 - 7.2/4040=2 HB2 ARG 74 - QE TYR 52 lone 3 90 - 3 - HB2 ARG 74 - QE TYR 352 lone 3 90 - 3 - HB3 GLU 113 - QE TYR 352 lone 3 95 - 3 - HB3 GLU 113 - QE TYR 52 lone 3 95 - 3 - QB ARG 46 - QE TYR 352 lone 2 85 - 3 - QB ARG 46 - QE TYR 52 lone 2 85 - 3 - HG LEU 122 - QE TYR 52 lone 2 60 - 4 - 5.1/58=1 HG LEU 122 - QE TYR 352 lone 2 60 - 4 - 5.1/58=1 HB3 PRO 109 - QE TYR 52 lone 1 85 - 1 - HB3 PRO 109 - QE TYR 352 lone 1 85 - 1 - Peak 234 from c13ar.peaks (1.60, 6.54, 118.07 ppm; 4.23 A): 6 out of 18 assignments used, quality = 0.94: QB ALA 95 + QE TYR 352 OK 58 98 - 59 - 246/2.2=12, 1713/3.9=10, 5.6/240=9, 5.6/239=7...(20) QB ALA 95 + QE TYR 52 OK 56 98 - 58 - 246/2.2=11, 1713/3.9=10, 5.6/240=9, 5.6/239=7...(18) HG12 ILE 100 + QE TYR 52 OK 31 68 - 45 - 2.1/3485=19, ~3486=11, 4.5/56=5, 3.2/237=4...(11) HG12 ILE 100 + QE TYR 352 OK 31 68 - 45 - 2.1/3485=19, ~3486=11, 4.5/56=5, 3.2/237=4...(11) QB ALA 43 + QE TYR 352 OK 15 99 - 15 - 246/2.2=3, 2059/3.9=2, 1631/8.5=1, 792/6.5=1 QB ALA 43 + QE TYR 52 OK 14 99 - 14 - 246/2.2=3, 2059/3.9=2, 1631/8.3=1, 792/6.5=1 QG ARG 66 - QE TYR 352 lone 9 96 - 9 - 246/2.2=1 QG ARG 66 - QE TYR 52 lone 9 96 - 9 - 246/2.2=1 QG ARG 48 - QE TYR 352 lone 8 92 - 9 - 246/2.2=2, 2059/3.9=1 QG ARG 74 - QE TYR 352 lone 7 89 - 8 - QG ARG 74 - QE TYR 52 lone 7 89 - 8 - QG ARG 48 - QE TYR 52 lone 7 92 - 7 - 246/2.2=1, 2059/3.9=1 HG LEU 45 - QE TYR 352 lone 5 96 - 5 - HG LEU 45 - QE TYR 52 lone 4 96 - 4 - HG2 LYS 80 - QE TYR 352 lone 3 85 - 3 - HG2 LYS 80 - QE TYR 52 lone 2 85 - 2 - ?HB3 LEU 73 - QE TYR 352 lone 0 48 - 1 - ?HB3 LEU 73 - QE TYR 52 lone 0 48 - 1 - Peak 235 from c13ar.peaks (1.43, 6.54, 118.07 ppm; 4.28 A): 6 out of 10 assignments used, quality = 0.93: QB ALA 55 + QE TYR 352 OK 65 100 - 65 - 4.8/2183=12, 5.1/2193=8, 5.5/1769=8, 5.7/2190=7...(24) QB ALA 55 + QE TYR 52 OK 64 100 - 65 - 4.8/2183=12, 5.1/2193=8, 5.5/1769=8, 247/2.2=8...(23) QB ALA 102 + QE TYR 352 OK 16 89 - 19 - 8.0/3485=4, 3.7/56=3, 247/2.2=2, 8.1/56=2 QB ALA 102 + QE TYR 52 OK 16 89 - 19 - 8.0/3485=4, 3.7/56=3, 247/2.2=2, 8.1/56=2 QB ALA 115 + QE TYR 352 OK 13 73 - 17 - 1688/109=2, 1688/109=2, 6.1/57=2, 6.3/2190=1...(7) QB ALA 115 + QE TYR 52 OK 12 73 - 17 - 1688/109=2, 1688/109=2, 6.1/57=2, 1687/140=1...(7) QB ALA 42 - QE TYR 352 lone 5 93 - 5 - 4.6/234=1 QB ALA 42 - QE TYR 52 lone 5 93 - 5 - 4.6/234=1 ?HB3 LEU 73 - QE TYR 352 lone 1 73 - 2 - ?HB3 LEU 73 - QE TYR 52 lone 1 73 - 2 - Peak 236 from c13ar.peaks (1.28, 6.54, 118.07 ppm; 4.13 A): 5 out of 8 assignments used, quality = 0.92: QG2 THR 56 + QE TYR 52 OK 68 100 - 68 - 1769=16, 248/2.2=11, 4.2/400=9, 3.2/47=6...(26) QG2 THR 56 + QE TYR 352 OK 66 100 - 66 - 1769=16, 248/2.2=11, 4.2/400=9, 3.2/47=6...(23) HG3 GLN 91 + QE TYR 352 OK 11 100 - 11 - 7.4/140=4, 1406/8.6=3, 248/2.2=2 HB2 LEU 73 + QE TYR 52 OK 11 71 - 15 - 1.8/238=3, 3.0/228=2, ~250=2, ~251=1 HB2 LEU 73 + QE TYR 352 OK 10 71 - 15 - 1.8/238=3, 3.0/228=2, ~250=1, ~251=1 ?HB3 LEU 73 - QE TYR 52 lone 9 90 - 10 - 248/2.2=2 HG3 GLN 91 - QE TYR 52 lone 9 100 - 9 - 7.4/140=4, 248/2.2=2 ?HB3 LEU 73 - QE TYR 352 lone 8 90 - 9 - 248/2.2=2 Peak 237 from c13ar.peaks (0.89, 6.54, 118.07 ppm; 3.42 A): 10 out of 24 assignments used, quality = 0.94: QD1 ILE 100 + QE TYR 352 OK 39 97 - 40 - 3485=15, 3486/2.2=11, 4.9/56=3, 2.1/234=3...(10) QD1 ILE 100 + QE TYR 52 OK 39 97 - 40 - 3485=15, 3486/2.2=11, 4.9/56=3, 2.1/234=3...(10) QG2 ILE 100 + QE TYR 52 OK 34 98 - 35 - 3.0/3485=11, ~3486=5, 249/2.2=4, 4.0/56=4...(9) QG2 ILE 100 + QE TYR 352 OK 34 98 - 35 - 3.0/3485=11, ~3486=5, 249/2.2=4, 4.0/56=4...(9) HB3 LEU 96 + QE TYR 352 OK 26 60 - 44 - 3.2/240=12, 3.2/239=7, ~252=6, 249/2.2=5...(10) HB3 LEU 96 + QE TYR 52 OK 26 60 - 44 - 3.2/240=12, 3.2/239=7, ~252=6, 249/2.2=5...(10) QQG VAL 104 + QE TYR 52 OK 11 85 - 13 - 3592/240=2, 3592/3346=2, 5.6/56=1, 3591/239=1...(6) QQG VAL 104 + QE TYR 352 OK 11 85 - 13 - 3592/240=2, 3592/3346=2, 5.6/56=1, 3591/239=1...(6) QD2 LEU 118 + QE TYR 352 OK 10 73 - 14 - 6.3/3974=4, 6.3/3975=3, 2.1/233=1, 249/2.2=1 QD2 LEU 118 + QE TYR 52 OK 10 73 - 14 - 6.3/3974=4, 6.3/3975=3, 2.1/233=1, 249/2.2=1 QD1 LEU 122 - QE TYR 52 lone 8 78 - 10 - 4.8/58=2, 7.6/4040=2, 8.8/3974=2, 8.8/3975=1 QD1 LEU 122 - QE TYR 352 lone 8 78 - 10 - 4.8/58=2, 7.6/4040=2, 8.8/3974=2, 8.8/3975=1 QD2 LEU 122 - QE TYR 52 lone 7 76 - 9 - 4.8/58=2, 7.6/4040=2, 8.8/3974=2, 8.8/3975=1 QD2 LEU 122 - QE TYR 352 lone 7 76 - 9 - 4.8/58=2, 7.6/4040=2, 8.8/3974=2, 8.8/3975=1 QG1 VAL 77 - QE TYR 52 lone 3 96 - 3 - QG1 VAL 77 - QE TYR 352 lone 3 96 - 3 - QG2 VAL 77 - QE TYR 52 lone 3 100 - 3 - QG2 VAL 77 - QE TYR 352 lone 3 100 - 3 - QG1 VAL 88 - QE TYR 352 lone 3 90 - 3 - QG1 VAL 88 - QE TYR 52 lone 3 90 - 3 - ?HB3 LEU 73 - QE TYR 52 lone 2 100 - 2 - QD2 LEU 86 - QE TYR 52 lone 2 100 - 2 - ?HB3 LEU 73 - QE TYR 352 lone 2 100 - 2 - QD2 LEU 86 - QE TYR 352 lone 2 100 - 2 - Peak 238 from c13ar.peaks (0.97, 6.54, 118.07 ppm; 3.49 A): 2 out of 10 assignments used, quality = 0.73: QG2 VAL 119 + QE TYR 352 OK 48 98 - 49 - 3974=14, 250/2.2=9, 2.1/3975=8, 1753/240=3...(16) QG2 VAL 119 + QE TYR 52 OK 48 98 - 49 - 3974=14, 250/2.2=9, 2.1/3975=8, 1753/240=3...(16) ?HB3 LEU 73 - QE TYR 52 lone 8 100 - 8 - 250/2.2=2 ?HB3 LEU 73 - QE TYR 352 lone 8 100 - 8 - 250/2.2=2 QD2 LEU 68 - QE TYR 352 lone 7 99 - 7 - 250/2.2=2 QD2 LEU 68 - QE TYR 52 lone 7 99 - 7 - 250/2.2=2 HG LEU 65 - QE TYR 352 lone 5 100 - 5 - 250/2.2=2 HG LEU 65 - QE TYR 52 lone 5 100 - 5 - 250/2.2=2 QD2 LEU 87 - QE TYR 352 lone 2 68 - 2 - QD2 LEU 87 - QE TYR 52 lone 2 68 - 2 - Peak 239 from c13ar.peaks (0.54, 6.54, 118.07 ppm; 4.57 A): 2 out of 4 assignments used, quality = 0.94: QD1 LEU 96 + QE TYR 352 OK 77 100 - 77 - 2.1/240=23, 251/2.2=18, ~252=16, 5.3/3423=8...(24) QD1 LEU 96 + QE TYR 52 OK 76 100 - 77 - 2.1/240=23, 251/2.2=18, ~252=16, 5.3/3423=8...(24) ?HB3 LEU 73 - QE TYR 352 OK 13 76 - 17 - 251/2.2=2, 1742/240=1, 1742/3346=1 ?HB3 LEU 73 - QE TYR 52 OK 13 76 - 17 - 251/2.2=2, 1742/240=1, 1742/3346=1 Peak 240 from c13ar.peaks (-0.07, 6.54, 118.07 ppm; 3.63 A): 2 out of 2 assignments used, quality = 0.92: QD2 LEU 96 + QE TYR 352 OK 71 100 - 71 - 252/2.2=18, 3346=15, 2.1/239=10, 2060/3.9=8...(28) QD2 LEU 96 + QE TYR 52 OK 71 100 - 71 - 252/2.2=18, 3346=15, 2.1/239=10, 2060/3.9=8...(28) Peak 241 from c13ar.peaks (3.24, 6.82, 132.56 ppm; 3.70 A): 6 out of 16 assignments used, quality = 0.94: HD3 PRO 97 + QD TYR 352 OK 64 99 - 65 - 3421=11, 1.8/3426=9, 3420/2.2=8, ~3423=8...(20) HD3 PRO 97 + QD TYR 52 OK 64 99 - 65 - 3421=11, 1.8/3426=9, 3420/2.2=8, ~3423=8...(20) HB2 PHE 50 + QD TYR 352 OK 23 89 - 26 - 4.4/60=10, 4.6/63=3, 7.4/62=3, 781/6.3=3...(8) HB2 PHE 50 + QD TYR 52 OK 18 89 - 21 - 4.4/60=10, 4.6/63=4, 7.4/62=3, 8.7/41=2 HA LEU 73 + QD TYR 52 OK 11 99 - 11 - 228/2.2=2, 3.0/250=2 HA LEU 73 + QD TYR 352 OK 11 99 - 11 - 228/2.2=2, 3.0/250=2 QD ARG 103 - QD TYR 52 lone 7 100 - 7 - 228/2.2=1, 3.3/244=1 QD ARG 103 - QD TYR 352 lone 7 100 - 7 - 228/2.2=1, 3.3/244=1 QD ARG 46 - QD TYR 352 lone 3 96 - 3 - QD ARG 46 - QD TYR 52 lone 3 96 - 3 - QD ARG 124 - QD TYR 52 lone 2 81 - 3 - QD ARG 124 - QD TYR 352 lone 2 81 - 3 - HD2 ARG 70 - QD TYR 352 lone 2 93 - 2 - HD2 ARG 70 - QD TYR 52 lone 2 93 - 2 - HD2 ARG 108 - QD TYR 352 lone 1 60 - 1 - HD2 ARG 108 - QD TYR 52 lone 1 60 - 1 - Peak 242 from c13ar.peaks (2.78, 6.82, 132.56 ppm; 2.80 A): 2 out of 10 assignments used, quality = 1.00: QB TYR 52 + QD TYR 52 OK 100 100 - 100 - 2.1=100 QB TYR 52 + QD TYR 352 OK 57 100 - 57 - 2063=9, 229/2.2=7, 3.4/62=6, 2.5/2069=6...(21) HD3 ARG 78 - QD TYR 52 lone 8 99 - 8 - 2810/6.1=2 HD3 ARG 78 - QD TYR 352 lone 8 99 - 8 - 2810/6.5=2 HB2 ASP 120 - QD TYR 352 lone 3 71 - 4 - 6.6/250=1 HB2 ASP 120 - QD TYR 52 lone 3 71 - 4 - 6.6/250=1 HB3 TRP 72 - QD TYR 52 lone 3 90 - 3 - HB3 TRP 72 - QD TYR 352 lone 3 90 - 3 - HB2 ASP 37 - QD TYR 352 lone 1 95 - 1 - HB2 ASP 37 - QD TYR 52 lone 1 95 - 1 - Peak 243 from c13ar.peaks (2.28, 6.82, 132.56 ppm; 3.32 A): 6 out of 30 assignments used, quality = 0.97: HG2 PRO 97 + QD TYR 352 OK 50 100 - 50 - 2.3/241=8, 3429/2.2=7, 2.3/3426=7, ~3423=6...(16) HG2 PRO 97 + QD TYR 52 OK 50 100 - 50 - 2.3/241=8, 3429/2.2=7, 2.3/3426=7, ~3423=6...(16) QG GLU 54 + QD TYR 352 OK 41 83 - 49 - 2190/2.2=9, 3.3/2184=7, 2191=7, ~2193=6...(18) QG GLU 54 + QD TYR 52 OK 39 83 - 47 - 2190/2.2=9, 3.3/2184=8, 2191=7, ~2193=5...(15) HG2 PRO 58 + QD TYR 352 OK 39 76 - 51 - 2.3/2161=7, 3.8/42=7, 2.3/41=6, ~2160=5...(17) HG2 PRO 58 + QD TYR 52 OK 39 76 - 51 - 2.3/2161=7, 3.8/42=7, 2.3/41=6, ~2160=5...(17) HB VAL 119 - QD TYR 352 OK 28 93 - 30 - 2.1/250=9, ~3974=7, ~238=6, ~3975=5...(6) HB VAL 119 - QD TYR 52 OK 28 93 - 30 - 2.1/250=8, ~3974=7, ~238=6, ~3975=5...(6) HB2 GLN 64 - QD TYR 352 lone 9 100 - 9 - HB2 GLN 64 - QD TYR 52 lone 8 100 - 8 - HG3 GLU 114 - QD TYR 352 lone 7 93 - 7 - 2190/2.2=2, 2191=1 HG3 GLU 114 - QD TYR 52 lone 7 93 - 7 - 2190/2.2=2, 2191=1 HG2 PRO 40 - QD TYR 352 lone 5 89 - 5 - HG2 PRO 40 - QD TYR 52 lone 5 89 - 5 - HB2 PRO 38 - QD TYR 352 lone 2 89 - 3 - HB2 PRO 38 - QD TYR 52 lone 2 89 - 3 - QB GLN 107 - QD TYR 352 lone 2 92 - 2 - QB GLN 107 - QD TYR 52 lone 2 92 - 2 - QG GLU 125 - QD TYR 352 lone 2 83 - 2 - QG GLU 125 - QD TYR 52 lone 1 83 - 2 - HG3 GLU 76 - QD TYR 352 lone 1 100 - 1 - HG3 GLU 76 - QD TYR 52 lone 1 100 - 1 - HB2 LEU 89 - QD TYR 352 lone 1 87 - 1 - HB2 LEU 89 - QD TYR 52 lone 1 87 - 1 - HG3 GLU 67 - QD TYR 352 lone 1 57 - 2 - HG3 GLU 67 - QD TYR 52 lone 1 57 - 2 - HB2 PRO 126 - QD TYR 352 lone 1 63 - 1 - HB2 PRO 126 - QD TYR 52 lone 1 63 - 1 - HG3 GLU 85 - QD TYR 352 lone 1 71 - 1 - HG3 GLU 85 - QD TYR 52 lone 1 71 - 1 - Peak 244 from c13ar.peaks (1.91, 6.82, 132.56 ppm; 2.84 A): 2 out of 22 assignments used, quality = 0.56: QB ALA 61 + QD TYR 52 OK 33 96 - 35 - 1665=12, 1664/2.2=11, ~871=3, 1602/2.1=2...(10) QB ALA 61 + QD TYR 352 OK 33 96 - 35 - 1665=12, 1664/2.2=11, ~871=3, 1602/2.1=2...(9) HB3 ARG 103 - QD TYR 52 lone 4 97 - 4 - 233/2.2=1 HB3 ARG 103 - QD TYR 352 lone 3 97 - 4 - 233/2.2=1 HB3 PRO 112 - QD TYR 52 lone 3 100 - 3 - HB3 PRO 112 - QD TYR 352 lone 3 100 - 3 - HG LEU 118 - QD TYR 352 lone 3 60 - 4 - HG LEU 118 - QD TYR 52 lone 3 60 - 4 - HB2 ARG 74 - QD TYR 352 lone 2 90 - 2 - HB2 ARG 74 - QD TYR 52 lone 2 90 - 2 - HB3 GLU 113 - QD TYR 52 lone 2 95 - 2 - HB3 GLU 113 - QD TYR 352 lone 2 95 - 2 - HB2 LEU 93 - QD TYR 352 lone 2 71 - 2 - HB2 LEU 93 - QD TYR 52 lone 2 71 - 2 - QB ARG 46 - QD TYR 352 lone 2 85 - 2 - HB2 ARG 124 - QD TYR 52 lone 2 99 - 2 - QB ARG 46 - QD TYR 52 lone 2 85 - 2 - HB2 ARG 124 - QD TYR 352 lone 2 99 - 2 - HB3 PRO 109 - QD TYR 52 lone 1 85 - 1 - HB3 PRO 109 - QD TYR 352 lone 1 85 - 1 - HG LEU 122 - QD TYR 52 lone 1 60 - 1 - HG LEU 122 - QD TYR 352 lone 1 60 - 1 - Peak 245 from c13ar.peaks (2.09, 6.82, 132.56 ppm; 3.56 A): 4 out of 28 assignments used, quality = 0.95: HG3 PRO 97 + QD TYR 352 OK 55 99 - 56 - 2.3/3421=9, 2.3/3426=8, ~3429=7, ~3423=7...(17) HG3 PRO 97 + QD TYR 52 OK 54 99 - 55 - 2.3/3421=9, 2.3/3426=8, ~3429=7, ~3423=7...(17) HB3 PRO 58 + QD TYR 352 OK 52 89 - 59 - 2.3/42=12, 3.0/2161=8, ~46=8, ~2168=6...(18) HB3 PRO 58 + QD TYR 52 OK 52 89 - 59 - 2.3/42=12, 3.0/2161=8, ~46=8, ~2168=6...(18) HG3 PRO 98 - QD TYR 52 OK 18 97 - 18 - 7.7/3421=2, 3432=2, 7.7/3426=2, 7.0/3432=2...(9) HG3 PRO 98 - QD TYR 352 OK 18 97 - 18 - 7.7/3421=2, 7.7/3426=2, 3432=2, 7.0/3432=2...(9) QB GLN 59 - QD TYR 352 OK 12 87 - 14 - 5.2/42=5, 6.7/1665=3, 6.9/2161=3, 6.9/41=1 QB GLN 59 - QD TYR 52 OK 12 87 - 14 - 5.2/42=5, 6.7/1665=3, 6.9/2161=3, 6.9/41=1 QB GLU 114 - QD TYR 352 lone 6 78 - 8 - 2.5/2191=1, ~2190=1 QB GLU 114 - QD TYR 52 lone 6 78 - 8 - 2.5/2191=1, ~2190=1 HB2 PRO 112 - QD TYR 52 lone 5 99 - 5 - 1.8/244=1 HB2 PRO 112 - QD TYR 352 lone 5 99 - 5 - 1.8/244=1 HB2 LEU 118 - QD TYR 352 lone 5 60 - 8 - 6.5/250=3, 1.8/247=1 HB2 LEU 118 - QD TYR 52 lone 5 60 - 8 - 6.5/250=3, 1.8/247=1 HG3 PRO 40 - QD TYR 352 lone 4 85 - 5 - HG3 PRO 40 - QD TYR 52 lone 4 85 - 5 - QB GLN 105 - QD TYR 52 lone 3 100 - 3 - QB GLN 105 - QD TYR 352 lone 3 100 - 3 - QB PRO 75 - QD TYR 52 lone 2 100 - 2 - QB PRO 75 - QD TYR 352 lone 2 100 - 2 - HB3 PRO 38 - QD TYR 352 lone 2 96 - 2 - HB3 PRO 38 - QD TYR 52 lone 2 96 - 2 - HG2 PRO 109 - QD TYR 52 lone 2 93 - 2 - HG2 PRO 109 - QD TYR 352 lone 2 93 - 2 - QG PRO 126 - QD TYR 352 lone 1 73 - 2 - QG PRO 126 - QD TYR 52 lone 1 73 - 2 - QB GLU 67 - QD TYR 352 lone 1 57 - 2 - QB GLU 67 - QD TYR 52 lone 1 57 - 2 - Peak 246 from c13ar.peaks (1.61, 6.82, 132.56 ppm; 3.77 A): 4 out of 16 assignments used, quality = 0.88: QB ALA 95 + QD TYR 352 OK 59 100 - 59 - 1713/2.1=13, 1727/4.5=9, 5.6/252=7, 234/2.2=6...(19) QB ALA 95 + QD TYR 52 OK 58 100 - 58 - 1713/2.1=13, 1727/4.6=9, 5.6/252=7, 234/2.2=6...(19) QB ALA 43 + QD TYR 352 OK 17 100 - 17 - 2059/2.1=2, 1631/6.5=2, 792/4.5=2, 234/2.2=2 QB ALA 43 + QD TYR 52 OK 17 100 - 16 - 2059/2.1=2, 1631/6.1=2, 792/4.6=2, 234/2.2=2 QG ARG 48 - QD TYR 352 lone 8 98 - 8 - 2059/2.1=2 QG ARG 48 - QD TYR 52 lone 7 98 - 7 - 2059/2.1=1 QG ARG 66 - QD TYR 352 lone 7 87 - 8 - 2059/2.1=1, 2418/3.7=1 QG ARG 66 - QD TYR 52 lone 7 87 - 8 - 2059/2.1=1, 2418/3.7=1 HG LEU 45 - QD TYR 352 lone 4 99 - 4 - QG ARG 74 - QD TYR 352 lone 4 76 - 5 - QG ARG 74 - QD TYR 52 lone 4 76 - 5 - HG LEU 45 - QD TYR 52 lone 4 99 - 4 - HG2 LYS 80 - QD TYR 352 lone 3 95 - 3 - HG2 LYS 80 - QD TYR 52 lone 3 95 - 3 - ?HB3 LEU 73 - QD TYR 352 lone 0 47 - 1 - ?HB3 LEU 73 - QD TYR 52 lone 0 47 - 1 - Peak 247 from c13ar.peaks (1.45, 6.82, 132.56 ppm; 4.39 A): 6 out of 10 assignments used, quality = 0.89: QB ALA 55 + QD TYR 52 OK 59 90 - 65 - 9.0=12, 4.8/2184=10, 235/2.2=8, 2.1/44=7...(22) QB ALA 55 + QD TYR 352 OK 55 90 - 61 - 4.8/2184=10, 235/2.2=8, 2.1/44=7, 5.7/2191=7...(24) QB ALA 102 + QD TYR 352 OK 13 100 - 13 - 8.0/3486=4, 235/2.2=2, 6.5/249=2 QB ALA 102 + QD TYR 52 OK 13 100 - 13 - 8.0/3486=4, 235/2.2=2, 6.5/249=2 HB3 LEU 118 + QD TYR 352 OK 10 89 - 12 - 6.5/250=5, 3.1/249=1, 6.4/243=1, 3.0/244=1 HB3 LEU 118 + QD TYR 52 OK 10 89 - 12 - 6.5/250=5, 3.1/249=1, 6.4/243=1, 3.0/244=1 QB ALA 42 - QD TYR 352 lone 6 99 - 6 - 4.6/246=2 QB ALA 42 - QD TYR 52 lone 6 99 - 6 - 4.6/246=2 ?HB3 LEU 73 - QD TYR 352 lone 1 70 - 1 - ?HB3 LEU 73 - QD TYR 52 lone 1 70 - 1 - Peak 248 from c13ar.peaks (1.29, 6.82, 132.56 ppm; 4.43 A): 5 out of 8 assignments used, quality = 0.91: QG2 THR 56 + QD TYR 52 OK 66 100 - 66 - 1769/2.2=16, 3.2/44=6, 5.5/247=6, 2.1/44=6...(25) QG2 THR 56 + QD TYR 352 OK 64 100 - 65 - 1769/2.2=16, 3.2/44=6, 5.5/247=6, 2.1/44=6...(26) HB3 LEU 62 + QD TYR 52 OK 11 68 - 16 - 5.8/1665=8, 7.2/870=2, 4.6/63=2, 1600/1665=1 HB3 LEU 62 + QD TYR 352 OK 11 68 - 16 - 5.8/1665=8, 7.2/870=2, 4.6/63=2, 1600/1665=1 HG3 GLN 91 + QD TYR 352 OK 10 98 - 10 - 1406/6.7=5, 236/2.2=2 HG3 GLN 91 - QD TYR 52 lone 9 98 - 10 - 1406/6.9=5, 236/2.2=2 ?HB3 LEU 73 - QD TYR 52 lone 9 89 - 9 - 236/2.2=2, 2081/6.6=1, 2082/6.6=1 ?HB3 LEU 73 - QD TYR 352 lone 8 89 - 9 - 236/2.2=2 Peak 249 from c13ar.peaks (0.90, 6.82, 132.56 ppm; 3.49 A): 6 out of 22 assignments used, quality = 0.91: HB3 LEU 96 + QD TYR 352 OK 41 78 - 53 - 3.2/252=13, 3.2/251=9, ~240=6, ~3346=6...(14) HB3 LEU 96 + QD TYR 52 OK 41 78 - 53 - 3.2/252=13, 3.2/251=9, ~240=6, ~3346=6...(14) QG2 ILE 100 + QD TYR 52 OK 29 100 - 29 - 3.0/3486=10, ~3485=6, 237/2.2=4, 3465/252=3...(7) QG2 ILE 100 + QD TYR 352 OK 29 100 - 29 - 3.0/3486=10, ~3485=6, 237/2.2=4, 3465/252=3...(7) QD1 ILE 100 + QD TYR 52 OK 28 87 - 32 - 3486=12, 3485/2.2=12, 3472/252=3, ~234=2...(6) QD1 ILE 100 + QD TYR 352 OK 27 87 - 32 - 3485/2.2=12, 3486=12, 3472/252=3, ~234=2...(6) QD2 LEU 118 - QD TYR 352 poor 9 89 - 10 - 6.3/250=3, 237/2.2=1, 3.1/247=1, 2.1/244=1 QD2 LEU 118 - QD TYR 52 poor 9 89 - 10 - 6.3/250=3, 237/2.2=1, 3.1/247=1, 2.1/244=1 QQG VAL 104 - QD TYR 52 lone 5 68 - 7 - 3592/252=2, 237/2.2=1, 3591/251=1 QQG VAL 104 - QD TYR 352 lone 5 68 - 7 - 3592/252=2, 237/2.2=1, 3591/251=1 QG1 VAL 77 - QD TYR 52 lone 3 100 - 3 - QG1 VAL 77 - QD TYR 352 lone 3 100 - 3 - QG2 VAL 77 - QD TYR 52 lone 3 96 - 3 - QG2 VAL 77 - QD TYR 352 lone 3 96 - 3 - QD1 LEU 122 - QD TYR 352 lone 2 60 - 4 - 8.8/250=1 QD1 LEU 122 - QD TYR 52 lone 2 60 - 4 - 8.8/250=1 QG1 VAL 88 - QD TYR 52 lone 2 98 - 2 - QG1 VAL 88 - QD TYR 352 lone 2 98 - 2 - ?HB3 LEU 73 - QD TYR 52 lone 1 100 - 1 - ?HB3 LEU 73 - QD TYR 352 lone 1 100 - 1 - QD2 LEU 86 - QD TYR 52 lone 1 99 - 1 - QD2 LEU 86 - QD TYR 352 lone 1 99 - 1 - Peak 250 from c13ar.peaks (0.97, 6.82, 132.56 ppm; 3.77 A): 2 out of 10 assignments used, quality = 0.62: QG2 VAL 119 + QD TYR 352 OK 39 98 - 40 - 3974/2.2=15, ~3975=7, 3957/2.1=4, 1753/252=3...(9) QG2 VAL 119 + QD TYR 52 OK 39 98 - 39 - 3974/2.2=15, ~3975=7, 3957/2.1=4, 1753/252=3...(9) QD2 LEU 68 - QD TYR 352 lone 7 99 - 8 - 238/2.2=2, 270/60=1 QD2 LEU 68 - QD TYR 52 lone 7 99 - 7 - 238/2.2=2, 270/60=1 ?HB3 LEU 73 - QD TYR 52 lone 7 100 - 7 - 238/2.2=3 ?HB3 LEU 73 - QD TYR 352 lone 7 100 - 7 - 238/2.2=3 HG LEU 65 - QD TYR 352 lone 7 100 - 7 - 238/2.2=1, 270/60=1, 283/8.3=1 HG LEU 65 - QD TYR 52 lone 7 100 - 7 - 238/2.2=1, 270/60=1, 283/8.2=1 QD2 LEU 87 - QD TYR 352 lone 2 68 - 2 - QD2 LEU 87 - QD TYR 52 lone 2 68 - 2 - Peak 251 from c13ar.peaks (0.54, 6.82, 132.56 ppm; 4.32 A): 2 out of 4 assignments used, quality = 0.93: QD1 LEU 96 + QD TYR 352 OK 74 100 - 74 - 2.1/252=23, 239/2.2=14, ~240=14, ~3346=12...(17) QD1 LEU 96 + QD TYR 52 OK 74 100 - 74 - 2.1/252=23, 239/2.2=14, ~240=14, ~3346=12...(17) ?HB3 LEU 73 - QD TYR 352 lone 7 76 - 10 - 239/2.2=3, 1742/252=1 ?HB3 LEU 73 - QD TYR 52 lone 7 76 - 10 - 239/2.2=3, 1742/252=1 Peak 252 from c13ar.peaks (-0.07, 6.82, 132.56 ppm; 3.35 A): 2 out of 2 assignments used, quality = 0.78: QD2 LEU 96 + QD TYR 352 OK 53 100 - 53 - 240/2.2=14, 2.1/251=10, 2060/2.1=9, ~239=5...(17) QD2 LEU 96 + QD TYR 52 OK 53 100 - 53 - 240/2.2=14, 2.1/251=10, 2060/2.1=9, ~239=5...(17) Peak 254 from c13ar.peaks (4.53, 8.16, 137.22 ppm; 4.67 A): 0 out of 6 assignments used, low quality = 0.45: HA CYS 49 - HE1 HIS 351 OK 26 100 - 26 - 3.0/256=11, 3.0/257=8, 69/5.3=3, 5.2/260=3...(6) HA CYS 49 - HE1 HIS 51 OK 25 100 - 25 - 3.0/256=10, 3.0/257=7, 5.2/260=3, 69/5.3=2...(6) HA PRO 38 - HE1 HIS 351 lone 1 96 - 1 - HA PRO 38 - HE1 HIS 51 lone 1 96 - 1 - HA ASP 120 - HE1 HIS 51 lone 0 60 - 1 - HA ASP 120 - HE1 HIS 351 lone 0 60 - 1 - Peak 255 from c13ar.peaks (3.81, 8.16, 137.22 ppm; 5.27 A): 6 out of 30 assignments used, quality = 0.73: HA GLU 54 + HE1 HIS 351 OK 26 73 - 36 - 6.1/258=10, 5.4/64=7, 2.5/259=6, 6.6/260=5...(9) HA GLU 54 + HE1 HIS 51 OK 26 73 - 36 - 6.1/258=10, 5.4/64=7, 2.5/259=6, 6.6/260=5...(9) HA ARG 48 + HE1 HIS 351 OK 20 65 - 31 - 5.4/254=13, 6.0/256=8, 2.5/260=6, 6.0/257=5 HA ARG 48 + HE1 HIS 51 OK 20 65 - 30 - 5.4/254=12, 6.0/256=7, 2.5/260=6, 6.0/257=5 HA2 GLY 94 + HE1 HIS 351 OK 12 85 - 14 - 4.4/1726=3, 1.8/3305=2, 3309=1, 6.9/259=1...(6) HA2 GLY 94 + HE1 HIS 51 OK 11 85 - 13 - 4.4/1726=3, 1.8/3305=1, 3309=1, 6.9/259=1 HD3 PRO 58 - HE1 HIS 351 lone 8 99 - 8 - 789/7.3=2, 7.2/64=1, 2061/8.6=1 HD3 PRO 58 - HE1 HIS 51 lone 7 99 - 8 - 789/7.5=2, 7.2/64=1, 2061/8.5=1 HD2 PRO 97 - HE1 HIS 351 lone 7 97 - 7 - 5.9/1726=2, 789/7.3=2, 2061/8.6=1 HD2 PRO 97 - HE1 HIS 51 lone 7 97 - 7 - 5.9/1726=2, 789/7.5=1, 2061/8.5=1 HA ARG 66 - HE1 HIS 351 lone 5 99 - 5 - HA ARG 66 - HE1 HIS 51 lone 4 99 - 4 - HD3 PRO 98 - HE1 HIS 351 lone 3 63 - 5 - 8.5/1726=1 HD3 PRO 98 - HE1 HIS 51 lone 3 63 - 5 - 8.5/1726=1 HA LYS 80 - HE1 HIS 351 lone 3 89 - 3 - HA LYS 80 - HE1 HIS 51 lone 3 89 - 3 - HA LEU 62 - HE1 HIS 351 lone 2 68 - 3 - HA LEU 62 - HE1 HIS 51 lone 2 68 - 3 - HA3 GLY 110 - HE1 HIS 351 lone 2 96 - 2 - HA3 GLY 110 - HE1 HIS 51 lone 2 96 - 2 - HA GLU 113 - HE1 HIS 351 lone 2 98 - 2 - HA GLU 113 - HE1 HIS 51 lone 2 98 - 2 - HD3 PRO 112 - HE1 HIS 351 lone 2 100 - 2 - HD3 PRO 112 - HE1 HIS 51 lone 2 100 - 2 - HA GLU 81 - HE1 HIS 351 lone 1 68 - 2 - HA GLU 81 - HE1 HIS 51 lone 1 68 - 2 - HA VAL 104 - HE1 HIS 351 lone 1 97 - 1 - HA VAL 104 - HE1 HIS 51 lone 1 97 - 1 - HD2 PRO 126 - HE1 HIS 351 lone 1 92 - 1 - HD2 PRO 126 - HE1 HIS 51 lone 1 92 - 1 - Peak 256 from c13ar.peaks (3.09, 8.16, 137.22 ppm; 4.92 A): 2 out of 10 assignments used, quality = 0.52: HB2 CYS 49 + HE1 HIS 351 OK 31 95 - 33 - 3.0/254=17, 1.8/257=10, 6.1/260=3, 72/5.3=3...(6) HB2 CYS 49 + HE1 HIS 51 OK 30 95 - 32 - 3.0/254=16, 1.8/257=10, 6.1/260=3, 72/5.3=2...(6) HB2 PHE 92 - HE1 HIS 351 lone 9 99 - 9 - 3249=2, 1.8/3246=1 HB2 PHE 92 - HE1 HIS 51 lone 8 99 - 8 - 3249=1, 1.8/3246=1 HD2 ARG 66 - HE1 HIS 351 lone 3 100 - 3 - HD2 ARG 66 - HE1 HIS 51 lone 3 100 - 3 - HE2 LYS 80 - HE1 HIS 351 lone 1 95 - 1 - HE2 LYS 80 - HE1 HIS 51 lone 1 95 - 1 - HA CYS 69 - HE1 HIS 351 lone 1 78 - 2 - HA CYS 69 - HE1 HIS 51 lone 1 78 - 2 - Peak 257 from c13ar.peaks (2.90, 8.16, 137.22 ppm; 4.56 A): 4 out of 4 assignments used, quality = 0.83: HB3 HIS 51 + HE1 HIS 51 OK 55 81 - 68 - 5.3=62, 2054/7.5=5, 784/7.6=4, 6.4/80=2 HB3 CYS 49 + HE1 HIS 351 OK 31 96 - 33 - 3.0/254=15, 1.8/256=12, 6.1/260=2, 7.1/80=2...(8) HB3 CYS 49 + HE1 HIS 51 OK 30 96 - 31 - 3.0/254=14, 1.8/256=12, 6.1/260=2, 7.1/80=2...(6) HB3 HIS 51 + HE1 HIS 351 OK 21 81 - 26 - 2040/5.3=7, 2039/6.4=5, 2052/4.2=4, 2054/7.3=4...(6) Peak 258 from c13ar.peaks (2.17, 8.16, 137.22 ppm; 3.86 A): 2 out of 20 assignments used, quality = 0.57: QG GLU 53 + HE1 HIS 351 OK 34 90 - 38 - 2092=9, 2.5/260=7, 3.3/64=6, 2086/5.3=6...(10) QG GLU 53 + HE1 HIS 51 OK 34 90 - 37 - 2092=9, 2.5/260=7, 3.3/64=6, 2.5/259=5...(10) HB3 GLN 64 - HE1 HIS 351 lone 3 63 - 4 - 2043/5.3=1 HB3 GLN 64 - HE1 HIS 51 lone 2 63 - 4 - HB2 LEU 68 - HE1 HIS 351 lone 1 99 - 1 - HB2 LEU 68 - HE1 HIS 51 lone 1 99 - 1 - HG2 PRO 98 - HE1 HIS 351 lone 1 85 - 1 - HG2 PRO 98 - HE1 HIS 51 lone 1 85 - 1 - HG3 MET 83 - HE1 HIS 351 lone 1 85 - 1 - HG3 MET 83 - HE1 HIS 51 lone 1 85 - 1 - HG3 PRO 58 - HE1 HIS 351 lone 1 65 - 1 - HG3 PRO 58 - HE1 HIS 51 lone 1 65 - 1 - QG GLU 90 - HE1 HIS 351 lone 1 60 - 1 - QB GLN 71 - HE1 HIS 351 lone 1 63 - 1 - QG GLU 90 - HE1 HIS 51 lone 1 60 - 1 - QB GLN 71 - HE1 HIS 51 lone 1 63 - 1 - HB VAL 77 - HE1 HIS 351 lone 1 76 - 1 - HB VAL 77 - HE1 HIS 51 lone 1 76 - 1 - HG3 GLU 41 - HE1 HIS 351 lone 0 68 - 1 - HG3 GLU 41 - HE1 HIS 51 lone 0 68 - 1 - Peak 259 from c13ar.peaks (2.00, 8.16, 137.22 ppm; 4.21 A): 4 out of 30 assignments used, quality = 0.62: HB2 GLU 53 + HE1 HIS 351 OK 25 78 - 32 - 2.5/258=15, 1.8/260=9, 3.0/64=8, 6.6/255=1 HB2 GLU 53 + HE1 HIS 51 OK 25 78 - 32 - 2.5/258=14, 1.8/260=9, 3.0/64=8, 6.6/255=1 QB GLU 54 + HE1 HIS 351 OK 18 78 - 24 - 6.0/258=6, 5.5/64=4, 5.8/260=4, 2.5/255=3...(8) QB GLU 54 + HE1 HIS 51 OK 18 78 - 23 - 6.0/258=6, 5.5/64=5, 5.8/260=4, 2.5/255=3...(8) HG LEU 93 - HE1 HIS 351 lone 9 100 - 8 - 3285=1 HG LEU 93 - HE1 HIS 51 lone 8 100 - 8 - 3285=1 QB GLN 82 - HE1 HIS 351 lone 2 100 - 2 - QB GLN 82 - HE1 HIS 51 lone 2 100 - 2 - HB3 PRO 98 - HE1 HIS 351 lone 2 99 - 2 - HB3 PRO 98 - HE1 HIS 51 lone 2 99 - 2 - HB3 GLU 60 - HE1 HIS 351 lone 2 98 - 2 - HB3 GLU 60 - HE1 HIS 51 lone 1 98 - 2 - QB ARG 70 - HE1 HIS 351 lone 1 89 - 1 - QB ARG 70 - HE1 HIS 51 lone 1 89 - 1 - HB2 GLU 81 - HE1 HIS 351 lone 1 87 - 1 - HB2 GLU 81 - HE1 HIS 51 lone 1 87 - 1 - HB2 PRO 109 - HE1 HIS 351 lone 1 100 - 1 - HB2 PRO 109 - HE1 HIS 51 lone 1 100 - 1 - HB2 GLU 113 - HE1 HIS 351 lone 1 81 - 1 - HB2 GLU 113 - HE1 HIS 51 lone 1 81 - 1 - QG PRO 75 - HE1 HIS 351 lone 1 98 - 1 - QG PRO 75 - HE1 HIS 51 lone 1 98 - 1 - HB2 ARG 103 - HE1 HIS 351 lone 1 100 - 1 - HB2 ARG 103 - HE1 HIS 51 lone 1 100 - 1 - QB GLU 76 - HE1 HIS 351 lone 1 100 - 1 - QB GLU 76 - HE1 HIS 51 lone 1 100 - 1 - HB3 PRO 126 - HE1 HIS 351 lone 1 93 - 1 - HB3 PRO 126 - HE1 HIS 51 lone 1 93 - 1 - QB ARG 123 - HE1 HIS 351 lone 0 78 - 1 - QB ARG 123 - HE1 HIS 51 lone 0 78 - 1 - Peak 260 from c13ar.peaks (1.78, 8.16, 137.22 ppm; 4.46 A): 4 out of 26 assignments used, quality = 0.77: HB3 GLU 53 + HE1 HIS 351 OK 39 99 - 40 - 2.5/258=16, 3.0/64=9, 1.8/259=8, 2050/5.3=3...(9) HB3 GLU 53 + HE1 HIS 51 OK 39 99 - 39 - 2.5/258=16, 3.0/64=9, 1.8/259=8, 2050/5.3=3...(8) QB ARG 48 + HE1 HIS 351 OK 22 100 - 22 - 5.2/254=9, 6.1/256=5, 6.1/257=4, 2.5/255=3...(6) QB ARG 48 + HE1 HIS 51 OK 22 100 - 22 - 5.2/254=9, 6.1/256=5, 6.1/257=3, 2.5/255=3...(6) HG2 ARG 78 - HE1 HIS 351 lone 7 93 - 8 - 2790/6.4=3, 2050/5.3=3 HG2 ARG 78 - HE1 HIS 51 lone 7 93 - 7 - 2790/6.4=3, 2050/5.3=2 QE MET 83 - HE1 HIS 351 lone 2 98 - 2 - QE MET 83 - HE1 HIS 51 lone 2 98 - 2 - HB3 GLU 41 - HE1 HIS 351 lone 1 95 - 1 - HB3 GLU 41 - HE1 HIS 51 lone 1 95 - 1 - HB3 ARG 74 - HE1 HIS 351 lone 1 92 - 1 - HB3 ARG 74 - HE1 HIS 51 lone 1 92 - 1 - HB2 ARG 108 - HE1 HIS 351 lone 1 85 - 1 - HB2 ARG 108 - HE1 HIS 51 lone 1 85 - 1 - QB LEU 84 - HE1 HIS 351 lone 1 65 - 1 - HB3 ARG 124 - HE1 HIS 351 lone 1 90 - 1 - HB3 ARG 124 - HE1 HIS 51 lone 1 90 - 1 - HB2 LEU 45 - HE1 HIS 351 lone 1 65 - 1 - QB LEU 84 - HE1 HIS 51 lone 1 65 - 1 - HB2 LEU 86 - HE1 HIS 351 lone 1 87 - 1 - HB2 LEU 45 - HE1 HIS 51 lone 1 65 - 1 - HB2 LEU 86 - HE1 HIS 51 lone 1 87 - 1 - HG LEU 86 - HE1 HIS 351 lone 1 76 - 1 - HG LEU 86 - HE1 HIS 51 lone 1 76 - 1 - HG LEU 87 - HE1 HIS 351 lone 0 68 - 1 - HG LEU 87 - HE1 HIS 51 lone 0 68 - 1 - Peak 261 from c13ar.peaks (3.29, 7.29, 130.75 ppm; 4.41 A): 4 out of 6 assignments used, quality = 0.84: HB2 PHE 50 + QE PHE 50 OK 62 63 - 99 - 4.4=99, 1.8/263=16, ~81=8, 4.6/76=7...(13) HB2 PHE 50 + QE PHE 350 OK 47 63 - 75 - 1.8/2020=15, 273/2.2=15, 2.5/74=14, ~274=11...(19) HB2 PHE 47 + QE PHE 350 OK 11 93 - 12 - 273/2.2=3, 5.9/84=1, 6.3/266=1 HB2 PHE 47 + QE PHE 50 OK 11 93 - 12 - 273/2.2=3, 5.9/84=1 HD2 ARG 108 - QE PHE 50 lone 5 90 - 6 - 5.4/3663=2 HD2 ARG 108 - QE PHE 350 lone 5 90 - 6 - 5.4/3663=2 Peak 262 from c13ar.peaks (2.77, 7.29, 130.75 ppm; 4.05 A): 2 out of 10 assignments used, quality = 0.75: QB TYR 52 + QE PHE 350 OK 50 87 - 58 - 2.1/60=20, 2.5/2071=11, 2065=11, 4.0/797=9...(16) QB TYR 52 + QE PHE 50 OK 49 87 - 57 - 2.1/60=19, 2.5/2071=10, 2065=10, 4.0/797=9...(16) HD3 ARG 78 - QE PHE 50 lone 6 99 - 6 - 2810/8.0=3 HD3 ARG 78 - QE PHE 350 lone 6 99 - 6 - 2810/8.2=3 HB3 TRP 72 - QE PHE 50 lone 4 100 - 4 - 7.3/269=1 HB3 TRP 72 - QE PHE 350 lone 4 100 - 4 - 7.3/269=1 QB PRO 40 - QE PHE 350 lone 2 57 - 3 - QB PRO 40 - QE PHE 50 lone 2 57 - 3 - HB2 ASP 37 - QE PHE 50 lone 1 68 - 1 - HB2 ASP 37 - QE PHE 350 lone 1 68 - 1 - Peak 263 from c13ar.peaks (2.62, 7.29, 130.75 ppm; 4.22 A): 2 out of 10 assignments used, quality = 0.98: HB3 PHE 50 + QE PHE 50 OK 92 100 - 93 - 4.4=86, 1.8/261=16, ~81=8, 4.6/76=6...(12) HB3 PHE 50 + QE PHE 350 OK 76 100 - 76 - 2020=16, 2019/2.2=15, 1.8/2023=14, 2.5/74=14...(19) HD3 ARG 44 - QE PHE 350 OK 21 97 - 21 - 3.0/272=5, ~281=3, 274/2.2=3, 81/4.4=3...(7) HD3 ARG 44 - QE PHE 50 OK 20 97 - 21 - 3.0/272=4, ~281=3, 274/2.2=3, 81/4.4=3...(7) HB2 CYS 69 - QE PHE 350 OK 11 89 - 13 - 7.1/269=4, 7.1/270=2, 7.5/77=2, 7.0/265=1 HB2 CYS 69 - QE PHE 50 OK 11 89 - 12 - 7.1/269=4, 7.1/270=2, 7.5/77=2, 7.0/265=1 HG2 MET 83 - QE PHE 350 lone 3 76 - 3 - HG2 MET 83 - QE PHE 50 lone 3 76 - 3 - HB3 ASP 37 - QE PHE 350 lone 2 81 - 2 - HB3 ASP 37 - QE PHE 50 lone 2 81 - 2 - Peak 264 from c13ar.peaks (2.29, 7.29, 130.75 ppm; 3.86 A): 4 out of 28 assignments used, quality = 0.60: HB2 GLN 64 + QE PHE 350 OK 26 99 - 27 - 275/2.2=5, 3.0/2071=4, 1.8/265=4, 7.1/272=2...(8) HB2 GLN 64 + QE PHE 50 OK 26 99 - 26 - 275/2.2=5, 3.0/2071=4, 1.8/265=4, 7.1/272=2...(8) QG GLU 54 + QE PHE 350 OK 14 68 - 21 - 6.9/797=4, 5.7/268=3, 8.2/60=3, 7.1/2090=2...(9) QG GLU 54 + QE PHE 50 OK 14 68 - 20 - 6.9/797=4, 5.7/268=3, 8.2/60=2, 8.3/2065=2...(9) HG2 PRO 97 - QE PHE 350 lone 10 99 - 10 - 7.7/1723=3, 275/2.2=2 HG2 PRO 97 - QE PHE 50 lone 9 99 - 9 - 7.7/1723=3, 275/2.2=2 HB VAL 119 - QE PHE 350 lone 7 83 - 9 - 2.1/270=2, 275/2.2=1, ~283=1, ~3977=1 HB VAL 119 - QE PHE 50 lone 7 83 - 9 - 2.1/270=2, 275/2.2=1, ~283=1, ~3977=1 QB GLN 107 - QE PHE 50 lone 6 98 - 6 - 2.5/71=2, 5.4/3663=1 QB GLN 107 - QE PHE 350 lone 6 98 - 6 - 2.5/71=2, 5.4/3663=1 HB2 LEU 89 - QE PHE 350 lone 5 73 - 6 - 4.0/77=1, 3.1/271=1 HB2 LEU 89 - QE PHE 50 lone 4 73 - 6 - 4.0/77=1, 3.1/271=1 HG2 PRO 58 - QE PHE 350 lone 4 60 - 7 - 5.0/77=2 HG2 PRO 58 - QE PHE 50 lone 4 60 - 6 - 5.0/77=2 HG3 GLU 114 - QE PHE 350 lone 3 83 - 3 - HG3 GLU 114 - QE PHE 50 lone 3 83 - 3 - HG2 PRO 40 - QE PHE 350 lone 2 76 - 3 - HG2 PRO 40 - QE PHE 50 lone 2 76 - 3 - HB2 PRO 38 - QE PHE 350 lone 2 76 - 2 - HB2 PRO 38 - QE PHE 50 lone 2 76 - 2 - HB2 PRO 126 - QE PHE 350 lone 2 78 - 2 - HB2 PRO 126 - QE PHE 50 lone 2 78 - 2 - HG2 GLU 41 - QE PHE 350 lone 1 68 - 2 - 6.1/268=1 HG2 GLU 41 - QE PHE 50 lone 1 68 - 2 - 6.1/268=1 HG3 GLU 76 - QE PHE 50 lone 1 99 - 1 - HG3 GLU 76 - QE PHE 350 lone 1 99 - 1 - QG GLU 125 - QE PHE 350 lone 1 93 - 1 - QG GLU 125 - QE PHE 50 lone 1 93 - 1 - Peak 265 from c13ar.peaks (2.15, 7.29, 130.75 ppm; 3.80 A): 6 out of 20 assignments used, quality = 0.90: QG GLU 53 + QE PHE 350 OK 38 100 - 38 - 4.5/797=7, 2089/2.2=6, 2090=6, 6.0/2065=5...(12) QG GLU 53 + QE PHE 50 OK 37 100 - 37 - 4.5/797=7, 2089/2.2=6, 2090=6, 6.0/2065=5...(12) HB2 LEU 68 + QE PHE 350 OK 31 95 - 33 - 3.1/269=9, ~2510=7, ~279=6, 3.1/270=5...(7) HB2 LEU 68 + QE PHE 50 OK 31 95 - 33 - 3.1/269=9, ~2510=7, ~279=6, 3.1/270=5...(7) HB3 GLN 64 + QE PHE 350 OK 25 98 - 26 - 1.8/264=6, 3.0/2071=4, ~275=3, 276/2.2=3...(8) HB3 GLN 64 + QE PHE 50 OK 25 98 - 26 - 1.8/264=6, 3.0/2071=4, ~275=3, 276/2.2=3...(8) QB GLU 67 - QE PHE 350 poor 10 63 - 16 - 6.2/269=4, 4.0/77=4, 6.2/270=2, 8.4/272=1...(6) QB GLU 67 - QE PHE 50 poor 10 63 - 16 - 6.2/269=4, 4.0/77=4, 6.2/270=2, 8.4/272=1...(6) HB2 GLU 60 - QE PHE 350 poor 9 73 - 13 - 6.0/2258=4, 5.7/1667=4, 7.8/78=1, 276/2.2=1 HB2 GLU 60 - QE PHE 50 poor 9 73 - 13 - 6.0/2258=4, 5.7/1667=4, 7.8/78=1, 276/2.2=1 QB GLN 71 - QE PHE 50 lone 5 98 - 5 - QB GLN 71 - QE PHE 350 lone 5 98 - 5 - QG GLU 90 - QE PHE 50 lone 4 97 - 4 - QG GLU 90 - QE PHE 350 lone 4 97 - 4 - HG3 MET 83 - QE PHE 350 lone 3 100 - 3 - HG3 MET 83 - QE PHE 50 lone 3 100 - 3 - HB2 LEU 118 - QE PHE 50 lone 3 60 - 4 - 1.8/268=1 HB2 LEU 118 - QE PHE 350 lone 3 60 - 4 - 1.8/268=1 QB GLU 85 - QE PHE 50 lone 1 65 - 1 - QB GLU 85 - QE PHE 350 lone 1 65 - 1 - Peak 266 from c13ar.peaks (1.91, 7.29, 130.75 ppm; 3.28 A): 2 out of 22 assignments used, quality = 0.58: QB ALA 61 + QE PHE 350 OK 35 96 - 37 - 1667=12, 2.1/71=9, 277/2.2=7, 3.6/78=3...(7) QB ALA 61 + QE PHE 50 OK 35 96 - 37 - 1667=12, 2.1/71=9, 277/2.2=7, 3.6/78=3...(7) QB ARG 46 - QE PHE 350 lone 8 85 - 10 - 277/2.2=2, 2.5/84=1, 6.1/78=1, ~83=1 QB ARG 46 - QE PHE 50 lone 8 85 - 10 - 277/2.2=2, 2.5/84=1, 6.1/78=1, ~83=1 HB3 PRO 112 - QE PHE 350 lone 6 100 - 6 - 277/2.2=1 HB3 PRO 112 - QE PHE 50 lone 6 100 - 6 - 277/2.2=1 HB3 ARG 103 - QE PHE 350 lone 4 97 - 4 - 5.5/268=1 HB3 ARG 103 - QE PHE 50 lone 3 97 - 4 - 5.5/268=1 HB2 LEU 93 - QE PHE 350 lone 3 71 - 5 - 8.2/1723=1, 277/2.2=1 HB2 LEU 93 - QE PHE 50 lone 3 71 - 5 - 8.2/1723=1 HB2 ARG 74 - QE PHE 350 lone 3 90 - 3 - HB3 PRO 109 - QE PHE 50 lone 3 85 - 4 - ~82=1 HB2 ARG 74 - QE PHE 50 lone 3 90 - 3 - HB3 PRO 109 - QE PHE 350 lone 3 85 - 4 - ~82=1 HB3 GLU 113 - QE PHE 350 lone 2 95 - 2 - HB3 GLU 113 - QE PHE 50 lone 2 95 - 2 - HG LEU 118 - QE PHE 50 lone 2 60 - 3 - HG LEU 118 - QE PHE 350 lone 2 60 - 3 - HB2 ARG 124 - QE PHE 350 lone 1 99 - 1 - HB2 ARG 124 - QE PHE 50 lone 1 99 - 1 - HG LEU 122 - QE PHE 50 lone 1 60 - 1 - HG LEU 122 - QE PHE 350 lone 1 60 - 1 - Peak 267 from c13ar.peaks (1.62, 7.29, 130.75 ppm; 3.87 A): 10 out of 14 assignments used, quality = 0.93: QB ALA 95 + QE PHE 50 OK 52 100 - 52 - 1723=22, 278/2.2=10, 1714/4.4=6, 1718/8.0=3...(17) QB ALA 95 + QE PHE 350 OK 51 100 - 51 - 1723=22, 1722/2.2=10, 1714/4.4=6, 2008/4.4=3...(15) QB ALA 43 + QE PHE 50 OK 20 99 - 20 - 278/2.2=3, 5.8/78=2, 2008/4.4=2, 6.2/272=2...(7) QB ALA 43 + QE PHE 350 OK 20 99 - 20 - 278/2.2=3, 5.8/78=2, 2008/4.4=2, 6.2/272=2...(7) QG ARG 48 + QE PHE 350 OK 16 100 - 16 - 278/2.2=3, 8.3/74=2, 2012/4.4=2, 777/6.5=2 QG ARG 48 + QE PHE 50 OK 14 100 - 14 - 278/2.2=3, 777/6.5=2, 763/8.7=1, 2012/4.4=1 HG LEU 45 + QE PHE 350 OK 14 100 - 14 - 278/2.2=2, 5.2/78=2, 2.1/271=2, ~284=1 HG LEU 45 + QE PHE 50 OK 14 100 - 14 - 278/2.2=2, 5.2/78=2, 2.1/271=2, ~284=1 QG ARG 66 + QE PHE 50 OK 11 71 - 15 - 6.7/272=3, 6.7/271=3, 8.2/269=2, 7.9/270=1...(6) QG ARG 66 + QE PHE 350 OK 11 71 - 15 - 6.7/272=3, 6.7/271=3, 8.2/269=2, 7.9/270=1...(6) HG2 LYS 80 - QE PHE 50 lone 4 99 - 4 - HG2 LYS 80 - QE PHE 350 lone 4 99 - 4 - ?HB3 LEU 73 - QE PHE 50 lone 0 46 - 1 - ?HB3 LEU 73 - QE PHE 350 lone 0 46 - 1 - Peak 268 from c13ar.peaks (1.44, 7.29, 130.75 ppm; 4.12 A): 0 out of 10 assignments used, low quality = 0.34: QB ALA 55 - QE PHE 350 OK 19 98 - 20 - ~79=4, 8.4/797=3, 9.0/60=3, 8.1/2090=2...(10) QB ALA 55 - QE PHE 50 OK 19 98 - 19 - ~79=4, 8.4/797=3, 9.0/60=2, 8.1/2090=2...(10) QB ALA 102 - QE PHE 350 lone 9 100 - 9 - 2.9/78=3, 2.1/72=1 QB ALA 102 - QE PHE 50 lone 9 100 - 9 - 2.9/78=3, 2.1/72=1 QB ALA 42 - QE PHE 350 lone 7 100 - 7 - 4.6/267=2, 7.8/78=1 QB ALA 42 - QE PHE 50 lone 7 100 - 7 - 4.6/267=2, 7.8/78=1 HB3 LEU 118 - QE PHE 50 lone 3 73 - 4 - HB3 LEU 118 - QE PHE 350 lone 3 73 - 4 - ?HB3 LEU 73 - QE PHE 350 lone 1 71 - 1 - ?HB3 LEU 73 - QE PHE 50 lone 1 71 - 1 - Peak 269 from c13ar.peaks (1.05, 7.29, 130.75 ppm; 3.94 A): 4 out of 4 assignments used, quality = 0.85: QD1 LEU 68 + QE PHE 350 OK 51 100 - 51 - 2510/2.2=17, 2511=9, 2.1/270=7, 2013/4.4=6...(13) QD1 LEU 68 + QE PHE 50 OK 51 100 - 51 - 2510/2.2=17, 2511=9, 2.1/270=7, 2013/4.4=6...(13) ?HB3 LEU 73 + QE PHE 350 OK 22 100 - 22 - 279/2.2=8, 2013/4.4=5, 2009/4.4=5, 778/6.5=3 ?HB3 LEU 73 + QE PHE 50 OK 22 100 - 22 - 279/2.2=7, 2013/4.4=5, 2009/4.4=5, 778/6.5=3...(6) Peak 270 from c13ar.peaks (0.97, 7.29, 130.75 ppm; 4.06 A): 6 out of 10 assignments used, quality = 0.95: HG LEU 65 + QE PHE 350 OK 51 100 - 51 - 2.1/271=11, 2.1/272=11, 283/2.2=9, ~281=8...(10) HG LEU 65 + QE PHE 50 OK 51 100 - 51 - 2.1/271=11, 2.1/272=11, 283/2.2=9, ~281=8...(10) QD2 LEU 68 + QE PHE 350 OK 46 99 - 47 - 2.1/269=13, ~2510=11, ~279=9, 283/2.2=8...(9) QD2 LEU 68 + QE PHE 50 OK 46 99 - 46 - 2.1/269=13, ~2510=11, ~279=9, 283/2.2=8...(9) QG2 VAL 119 + QE PHE 350 OK 13 98 - 13 - 250/60=2, 283/2.2=2, 250/60=2, 2.1/264=2 QG2 VAL 119 + QE PHE 50 OK 13 98 - 13 - 250/60=2, 283/2.2=2, 250/60=2, 2.1/264=2 ?HB3 LEU 73 - QE PHE 50 lone 6 100 - 5 - 283/2.2=1 ?HB3 LEU 73 - QE PHE 350 lone 6 100 - 5 - 283/2.2=1 QD2 LEU 87 - QE PHE 350 lone 4 68 - 6 - 2.1/271=1 QD2 LEU 87 - QE PHE 50 lone 4 68 - 6 - 2.1/271=1 Peak 271 from c13ar.peaks (0.76, 7.29, 130.75 ppm; 3.99 A): 2 out of 12 assignments used, quality = 0.76: QD1 LEU 65 + QE PHE 350 OK 51 100 - 51 - 284/2.2=13, 2.1/272=11, ~281=8, 2.1/270=7...(12) QD1 LEU 65 + QE PHE 50 OK 51 100 - 51 - 284/2.2=13, 2.1/272=11, ~281=8, 2.1/270=7...(12) QD2 LEU 45 - QE PHE 350 poor 10 65 - 15 - 4.5/78=3, 2.1/267=2, 284/2.2=2, ~278=1...(6) QD2 LEU 45 - QE PHE 50 poor 9 65 - 14 - 4.5/78=3, 2.1/267=2, 284/2.2=2, ~278=1 ?HB3 LEU 73 - QE PHE 350 lone 7 96 - 7 - 284/2.2=2 ?HB3 LEU 73 - QE PHE 50 lone 6 96 - 7 - 284/2.2=2 QD2 LEU 89 - QE PHE 350 lone 6 85 - 8 - 284/2.2=1, 4.8/77=1 QD2 LEU 89 - QE PHE 50 lone 6 85 - 8 - 284/2.2=1, 4.8/77=1 QD1 LEU 87 - QE PHE 350 lone 6 89 - 7 - 284/2.2=1 QD1 LEU 87 - QE PHE 50 lone 6 89 - 7 - 284/2.2=1 QD1 LEU 84 - QE PHE 50 lone 4 89 - 4 - QD1 LEU 84 - QE PHE 350 lone 4 89 - 4 - Peak 272 from c13ar.peaks (0.60, 7.29, 130.75 ppm; 4.12 A): 4 out of 6 assignments used, quality = 0.92: QD2 LEU 65 + QE PHE 350 OK 61 100 - 61 - 281/2.2=14, 2.1/271=11, ~284=8, 2.1/270=8...(20) QD2 LEU 65 + QE PHE 50 OK 60 100 - 61 - 281/2.2=14, 2.1/271=11, ~284=8, 2.1/270=8...(20) HG2 ARG 44 + QE PHE 350 OK 28 100 - 28 - 281/2.2=6, 2011/4.4=4, 2014/4.4=4, 5.0/78=3...(9) HG2 ARG 44 + QE PHE 50 OK 28 100 - 28 - 281/2.2=6, 2011/4.4=4, 2014/4.4=4, 5.0/78=3...(9) ?HB3 LEU 73 - QE PHE 350 lone 8 83 - 10 - 281/2.2=2, 2014/4.4=2, 2011/4.4=1, 779/6.5=1 ?HB3 LEU 73 - QE PHE 50 lone 8 83 - 10 - 281/2.2=2, 2014/4.4=1, 2011/4.4=1, 779/6.5=1 Peak 273 from c13ar.peaks (3.28, 7.02, 132.31 ppm; 3.13 A): 4 out of 8 assignments used, quality = 0.93: HB2 PHE 50 + QD PHE 50 OK 81 81 - 100 - 2.5=100 HB2 PHE 50 + QD PHE 350 OK 55 81 - 68 - 1.8/274=11, 2022=8, 3.0/81=7, 81/2.4=6...(25) HB2 PHE 47 + QD PHE 350 OK 11 99 - 11 - 4.6/79=2, 261/2.2=1 HB2 PHE 47 + QD PHE 50 OK 11 99 - 11 - 4.6/79=2, 261/2.2=1 QD ARG 46 - QD PHE 350 lone 6 68 - 8 - 2.1/277=2, 2.1/278=1, 4.2/83=1 QD ARG 46 - QD PHE 50 lone 6 68 - 8 - 2.1/277=2, 2.1/278=1, 4.2/83=1 HD2 ARG 108 - QD PHE 50 lone 3 98 - 3 - HD2 ARG 108 - QD PHE 350 lone 3 98 - 3 - Peak 274 from c13ar.peaks (2.63, 7.02, 132.31 ppm; 3.08 A): 2 out of 8 assignments used, quality = 0.95: HB3 PHE 50 + QD PHE 50 OK 89 89 - 100 - 2.5=100 HB3 PHE 50 + QD PHE 350 OK 60 89 - 68 - 1.8/273=11, 2019=9, 3.0/81=7, 81/2.4=7...(25) HD3 ARG 44 - QD PHE 350 OK 14 76 - 18 - 3.0/281=3, 81/2.4=2, ~2011=1, ~2014=1...(9) HD3 ARG 44 - QD PHE 50 OK 13 76 - 18 - 3.0/281=3, 81/2.5=2, ~2011=1, 263/2.2=1...(9) HB2 CYS 69 - QD PHE 350 lone 4 57 - 7 - 7.1/2510=2 HB2 CYS 69 - QD PHE 50 lone 4 57 - 7 - 7.1/2510=2 HB3 ASP 37 - QD PHE 350 lone 1 99 - 1 - HB3 ASP 37 - QD PHE 50 lone 1 99 - 1 - Peak 275 from c13ar.peaks (2.28, 7.02, 132.31 ppm; 4.10 A): 8 out of 30 assignments used, quality = 0.83: HB2 GLN 64 + QD PHE 350 OK 36 100 - 36 - 264/2.2=6, 1.8/276=4, 4.0/80=3, 7.1/284=3...(16) HB2 GLN 64 + QD PHE 50 OK 35 100 - 35 - 264/2.2=6, 1.8/276=4, 4.0/80=3, 7.1/284=3...(15) QG GLU 54 + QD PHE 350 OK 16 83 - 19 - 4.3/79=4, 264/2.2=3, 786/4.5=2, 2191/8.3=2...(7) QG GLU 54 + QD PHE 50 OK 15 83 - 18 - 4.3/79=4, 264/2.2=3, 786/4.4=2, 2191/8.2=2...(7) HG2 PRO 97 + QD PHE 350 OK 15 100 - 15 - 264/2.2=2, 7.7/1722=2, 786/4.5=1, 2042/6.6=1 HG2 PRO 97 + QD PHE 50 OK 14 100 - 14 - 264/2.2=2, 7.7/1722=2, 786/4.4=1 HB VAL 119 + QD PHE 50 OK 11 93 - 12 - 4.5/79=2, 2.1/283=2, 264/2.2=2, ~270=1 HB VAL 119 + QD PHE 350 OK 11 93 - 12 - 2.1/283=2, 4.5/79=2, 264/2.2=2, ~270=1 QB GLN 107 - QD PHE 50 lone 8 92 - 8 - 264/2.2=1, ~2258=1, ~71=1, ~3663=1 QB GLN 107 - QD PHE 350 lone 7 92 - 8 - 264/2.2=1, ~2258=1, ~71=1, ~3663=1 HB2 LEU 89 - QD PHE 350 lone 6 87 - 6 - 3.1/284=1, 264/2.2=1 HB2 LEU 89 - QD PHE 50 lone 6 87 - 6 - 3.1/284=1, 264/2.2=1 HG3 GLU 67 - QD PHE 350 lone 6 57 - 10 - 7.7/2510=3, 2.5/276=2, 7.7/283=1 HG3 GLU 67 - QD PHE 50 lone 6 57 - 10 - 7.7/2510=3, 2.5/276=2, 7.7/283=1 HG2 PRO 58 - QD PHE 350 lone 5 76 - 7 - 5.9/83=1 HG2 PRO 58 - QD PHE 50 lone 5 76 - 7 - 5.9/83=1 HG3 GLU 114 - QD PHE 350 lone 5 93 - 5 - HG3 GLU 114 - QD PHE 50 lone 5 93 - 5 - HG3 GLU 76 - QD PHE 50 lone 4 100 - 4 - 6.8/2771=3 HG3 GLU 76 - QD PHE 350 lone 4 100 - 4 - 6.8/2771=3 HG2 PRO 40 - QD PHE 350 lone 3 89 - 4 - HG2 PRO 40 - QD PHE 50 lone 3 89 - 4 - HB2 PRO 38 - QD PHE 350 lone 3 89 - 3 - HB2 PRO 38 - QD PHE 50 lone 3 89 - 3 - QG GLU 125 - QD PHE 350 lone 2 83 - 2 - QG GLU 125 - QD PHE 50 lone 2 83 - 2 - HB2 PRO 126 - QD PHE 350 lone 2 63 - 3 - 2.3/82=2 HB2 PRO 126 - QD PHE 50 lone 2 63 - 3 - 2.3/82=2 HG3 GLU 85 - QD PHE 50 lone 1 71 - 2 - HG3 GLU 85 - QD PHE 350 lone 1 71 - 2 - Peak 276 from c13ar.peaks (2.14, 7.02, 132.31 ppm; 3.90 A): 10 out of 26 assignments used, quality = 0.93: HB3 GLN 64 + QD PHE 350 OK 32 100 - 32 - 1.8/275=5, ~264=4, 265/2.2=3, 4.0/80=3...(11) HB3 GLN 64 + QD PHE 50 OK 32 100 - 32 - 1.8/275=5, ~264=4, 265/2.2=3, 4.0/80=3...(10) HB2 LEU 68 + QD PHE 350 OK 30 68 - 44 - 3.1/2510=14, 3.1/283=6, ~269=5, ~2013=4...(12) QG GLU 53 + QD PHE 350 OK 30 90 - 33 - 2090/2.2=8, 2089=7, 2086/6.6=4, 2091/4.5=3...(10) HB2 LEU 68 + QD PHE 50 OK 30 68 - 43 - 3.1/2510=14, 3.1/283=6, ~269=5, ~2013=4...(12) QG GLU 53 + QD PHE 50 OK 29 90 - 32 - 2090/2.2=7, 2089=7, 2086/6.4=4, 2091/4.4=3...(10) QB GLU 67 + QD PHE 50 OK 15 92 - 16 - 6.2/2510=5, 6.2/283=2, 8.4/284=2, 8.4/281=2 QB GLU 67 + QD PHE 350 OK 15 92 - 16 - 6.2/2510=5, 6.2/283=2, 8.4/284=2, 8.4/281=2 HB2 GLU 60 + QD PHE 350 OK 11 97 - 11 - 4.2/869=4, 5.7/277=3, 265/2.2=1 HB2 GLU 60 + QD PHE 50 OK 11 97 - 11 - 4.2/869=4, 5.7/277=3, 265/2.2=1 QB GLN 59 - QD PHE 350 poor 7 65 - 11 - 2.5/83=3, 6.7/277=2, 6.8/869=2, ~77=1 QB GLN 59 - QD PHE 50 poor 7 65 - 11 - 2.5/83=3, 6.7/277=2, 6.8/869=2, ~77=1 QG GLU 90 - QD PHE 350 lone 6 100 - 6 - 8.3/3240=2, 6.2/83=1 QG GLU 90 - QD PHE 50 lone 6 100 - 6 - 8.3/3240=2, 6.2/83=1 QB GLN 71 - QD PHE 50 lone 5 100 - 5 - QB GLN 71 - QD PHE 350 lone 5 100 - 5 - HB2 LEU 118 - QD PHE 50 lone 5 90 - 5 - HB2 LEU 118 - QD PHE 350 lone 5 90 - 5 - QB GLU 114 - QD PHE 50 lone 4 76 - 6 - HG3 MET 83 - QD PHE 350 lone 4 95 - 4 - QB GLU 114 - QD PHE 350 lone 4 76 - 5 - HG3 MET 83 - QD PHE 50 lone 4 95 - 4 - HG3 PRO 40 - QD PHE 50 lone 2 68 - 3 - HG3 PRO 40 - QD PHE 350 lone 2 68 - 3 - QB GLU 85 - QD PHE 350 lone 1 93 - 2 - QB GLU 85 - QD PHE 50 lone 1 93 - 2 - Peak 277 from c13ar.peaks (1.91, 7.02, 132.31 ppm; 3.66 A): 5 out of 22 assignments used, quality = 0.81: QB ALA 61 + QD PHE 350 OK 47 96 - 49 - 1667/2.2=14, 1666=8, ~2258=7, ~71=6...(13) QB ALA 61 + QD PHE 50 OK 46 96 - 48 - 1667/2.2=14, 1666=8, ~2258=7, ~71=6...(13) QB ARG 46 + QD PHE 350 OK 15 85 - 17 - 266/2.2=2, 2.5/83=2, 6.3/79=2, 2.1/278=1...(6) QB ARG 46 + QD PHE 50 OK 14 85 - 17 - 266/2.2=2, 2.5/83=2, 2.1/278=1, 6.3/79=1...(6) HB3 PRO 112 + QD PHE 350 OK 10 100 - 10 - 266/2.2=2, 2.3/83=1 HB3 PRO 112 - QD PHE 50 lone 10 100 - 10 - 266/2.2=2, 2.3/83=1 HB2 LEU 93 - QD PHE 350 poor 7 71 - 10 - 6.4/3240=4, 4.0/80=2, 8.2/278=1 HB2 LEU 93 - QD PHE 50 lone 7 71 - 10 - 6.4/3240=4, 4.0/80=2, 8.2/278=1 HB2 ARG 74 - QD PHE 350 lone 5 90 - 5 - HB2 ARG 74 - QD PHE 50 lone 4 90 - 5 - HB3 PRO 109 - QD PHE 350 lone 4 85 - 5 - 2.3/82=3 HB3 PRO 109 - QD PHE 50 lone 4 85 - 5 - 2.3/82=3 HB3 ARG 103 - QD PHE 350 lone 3 97 - 3 - 266/2.2=1 HB3 ARG 103 - QD PHE 50 lone 3 97 - 3 - HB3 GLU 113 - QD PHE 350 lone 3 95 - 3 - HB3 GLU 113 - QD PHE 50 lone 3 95 - 3 - HG LEU 118 - QD PHE 50 lone 2 60 - 3 - HG LEU 118 - QD PHE 350 lone 2 60 - 3 - HB2 ARG 124 - QD PHE 350 lone 1 99 - 1 - HB2 ARG 124 - QD PHE 50 lone 1 99 - 1 - HG LEU 122 - QD PHE 50 lone 1 60 - 1 - HG LEU 122 - QD PHE 350 lone 1 60 - 1 - Peak 278 from c13ar.peaks (1.62, 7.02, 132.31 ppm; 3.01 A): 6 out of 14 assignments used, quality = 0.78: QB ALA 95 + QD PHE 50 OK 39 97 - 40 - 1723/2.2=10, 1722=9, 1714/2.5=5, 1718/5.9=3...(12) QB ALA 95 + QD PHE 350 OK 39 97 - 40 - 1723/2.2=10, 1722=10, 1714/2.4=5, 1718/6.2=3...(12) QG ARG 48 + QD PHE 350 OK 13 100 - 13 - 4.3/79=2, 8.9/81=2, 777/4.5=2, 267/2.2=1...(6) QG ARG 48 + QD PHE 50 OK 12 100 - 12 - 8.9/81=2, 777/4.6=2, 4.3/79=2, 763/6.6=2 QB ALA 43 + QD PHE 50 OK 12 95 - 13 - 267/2.2=2, 1631/5.9=1, 2008/2.5=1, 2012/2.5=1 QB ALA 43 + QD PHE 350 OK 12 95 - 13 - 267/2.2=2, 2008/2.4=1, 1631/6.2=1, 2012/2.4=1 HG LEU 45 - QD PHE 350 lone 9 99 - 9 - 267/2.2=1, 2.1/284=1 HG LEU 45 - QD PHE 50 lone 9 99 - 9 - 267/2.2=1, 2.1/284=1 QG ARG 46 - QD PHE 350 lone 6 71 - 8 - 2.1/277=2, 3.3/83=1 QG ARG 46 - QD PHE 50 lone 6 71 - 8 - 2.1/277=2, 3.3/83=1 HG2 LYS 80 - QD PHE 50 lone 3 100 - 3 - HG2 LYS 80 - QD PHE 350 lone 3 100 - 3 - ?HB3 LEU 73 - QD PHE 350 lone 0 45 - 0 - ?HB3 LEU 73 - QD PHE 50 lone 0 45 - 0 - Peak 279 from c13ar.peaks (1.05, 7.02, 132.31 ppm; 3.16 A): 4 out of 4 assignments used, quality = 0.77: QD1 LEU 68 + QD PHE 350 OK 42 100 - 42 - 2510=15, 269/2.2=8, 2.1/283=6, 2013/2.4=5...(11) QD1 LEU 68 + QD PHE 50 OK 42 100 - 42 - 2510=15, 269/2.2=8, 2.1/283=5, 2013/2.5=5...(10) ?HB3 LEU 73 + QD PHE 350 OK 18 100 - 18 - 269/2.2=5, 2013/2.4=4, 2009/2.4=4, 778/4.5=3 ?HB3 LEU 73 + QD PHE 50 OK 18 100 - 18 - 269/2.2=5, 2013/2.5=4, 2009/2.5=4, 778/4.6=3 Peak 281 from c13ar.peaks (0.60, 7.02, 132.31 ppm; 3.32 A): 4 out of 6 assignments used, quality = 0.87: QD2 LEU 65 + QD PHE 350 OK 54 100 - 54 - 2.1/284=10, 2403=10, 272/2.2=7, 2.1/283=6...(12) QD2 LEU 65 + QD PHE 50 OK 53 100 - 54 - 2.1/284=10, 2403=10, 272/2.2=7, 2.1/283=6...(12) HG2 ARG 44 + QD PHE 350 OK 24 100 - 24 - 2011/2.4=4, 2014/2.4=3, 272/2.2=3, 779/4.5=2...(8) HG2 ARG 44 + QD PHE 50 OK 23 100 - 24 - 2011/2.5=4, 2014/2.5=3, 272/2.2=3, 779/4.6=2...(8) ?HB3 LEU 73 - QD PHE 350 lone 7 83 - 8 - 272/2.2=2, 2014/2.4=1, 2011/2.4=1, 779/4.5=1 ?HB3 LEU 73 - QD PHE 50 lone 7 83 - 8 - 272/2.2=2, 2014/2.5=1, 2011/2.5=1, 779/4.6=1 Peak 283 from c13ar.peaks (0.97, 7.02, 132.31 ppm; 3.49 A): 6 out of 10 assignments used, quality = 0.93: HG LEU 65 + QD PHE 350 OK 47 100 - 47 - 2.1/281=11, 2.1/284=11, 270/2.2=6, ~271=5...(10) HG LEU 65 + QD PHE 50 OK 46 100 - 47 - 2.1/281=11, 2.1/284=11, 270/2.2=6, ~271=5...(10) QD2 LEU 68 + QD PHE 350 OK 44 99 - 44 - 2.1/2510=15, ~269=6, 270/2.2=5, ~2013=4...(11) QD2 LEU 68 + QD PHE 50 OK 43 99 - 44 - 2.1/2510=14, ~269=6, 270/2.2=5, 2483/2.5=4...(11) QG2 VAL 119 + QD PHE 50 OK 12 98 - 12 - 4.3/79=2, 270/2.2=1, 250/8.2=1, 2.1/275=1 QG2 VAL 119 + QD PHE 350 OK 11 98 - 12 - 4.3/79=2, 270/2.2=1, 250/8.3=1, 2.1/275=1 ?HB3 LEU 73 - QD PHE 50 lone 5 100 - 5 - ?HB3 LEU 73 - QD PHE 350 lone 5 100 - 5 - QD2 LEU 87 - QD PHE 350 lone 3 68 - 5 - QD2 LEU 87 - QD PHE 50 lone 3 68 - 5 - Peak 284 from c13ar.peaks (0.76, 7.02, 132.31 ppm; 3.56 A): 2 out of 12 assignments used, quality = 0.81: QD1 LEU 65 + QD PHE 350 OK 56 100 - 56 - 2396=13, 2.1/281=12, 271/2.2=9, 2.1/283=7...(13) QD1 LEU 65 + QD PHE 50 OK 56 100 - 56 - 2396=13, 2.1/281=12, 271/2.2=9, 2.1/283=7...(13) QD2 LEU 45 - QD PHE 350 poor 8 65 - 13 - 2.1/278=2, 271/2.2=2, 2010/2.4=1, ~267=1 QD2 LEU 45 - QD PHE 50 poor 8 65 - 12 - 2.1/278=2, 271/2.2=2, 2010/2.5=1, ~267=1 ?HB3 LEU 73 - QD PHE 350 lone 7 96 - 7 - 271/2.2=2 ?HB3 LEU 73 - QD PHE 50 lone 7 96 - 7 - 271/2.2=2 QD2 LEU 89 - QD PHE 350 lone 5 85 - 6 - 271/2.2=1 QD2 LEU 89 - QD PHE 50 lone 5 85 - 6 - 271/2.2=1 QD1 LEU 87 - QD PHE 350 lone 5 89 - 6 - 271/2.2=1 QD1 LEU 87 - QD PHE 50 lone 5 89 - 6 - QD1 LEU 84 - QD PHE 350 lone 3 89 - 4 - QD1 LEU 84 - QD PHE 50 lone 3 89 - 4 - Peak 285 from c13ar.peaks (3.11, 7.18, 129.20 ppm; 4.80 A): 6 out of 10 assignments used, quality = 0.87: HA CYS 69 + HZ PHE 347 OK 44 98 - 45 - 3.0/86=11, ~91=7, ~311=7, ~312=6...(10) HA CYS 69 + HZ PHE 47 OK 44 98 - 45 - 3.0/86=11, ~91=7, ~311=7, ~312=6...(10) HB2 PHE 92 + HZ PHE 347 OK 22 100 - 23 - 7.1/85=6, 6.2/288=3, ~308=3, 3.0/87=3...(8) HB2 PHE 92 + HZ PHE 47 OK 22 100 - 22 - 7.1/85=6, 6.2/288=3, ~308=3, 3.0/87=3...(8) HD2 ARG 66 + HZ PHE 347 OK 18 87 - 21 - ~308=3, 8.4/291=3, ~2432=3, 2436/2.2=3...(8) HD2 ARG 66 + HZ PHE 47 OK 18 87 - 20 - ~308=3, 8.4/291=3, ~2432=3, 2436/2.2=3...(8) HB2 CYS 49 - HZ PHE 347 lone 1 68 - 2 - 6.1/296=1 HB2 CYS 49 - HZ PHE 47 lone 1 68 - 2 - HE2 LYS 80 - HZ PHE 347 lone 1 68 - 1 - HE2 LYS 80 - HZ PHE 47 lone 1 68 - 1 - Peak 286 from c13ar.peaks (2.54, 7.18, 129.20 ppm; 4.21 A): 2 out of 2 assignments used, quality = 0.52: HG2 PRO 112 + HZ PHE 347 OK 31 100 - 31 - 300/3.8=13, 311/2.2=6, 1.8/296=4, 3149/294=3...(7) HG2 PRO 112 + HZ PHE 47 OK 30 100 - 31 - 300/3.8=13, 311/2.2=5, 1.8/296=4, 3149/294=3...(7) Peak 288 from c13ar.peaks (1.70, 7.18, 129.20 ppm; 3.62 A): 4 out of 12 assignments used, quality = 0.82: HB3 LEU 87 + HZ PHE 347 OK 43 98 - 44 - 1.8/290=7, 4.4/321=6, 314/2.2=6, 6.1/88=4...(17) HB3 LEU 87 + HZ PHE 47 OK 43 98 - 44 - 1.8/290=7, 4.4/321=6, 314/2.2=6, 6.1/88=4...(17) QB GLN 91 + HZ PHE 347 OK 26 93 - 28 - 3.4/85=8, 314/2.2=5, 2.5/295=4, 2.5/87=3...(10) QB GLN 91 + HZ PHE 47 OK 26 93 - 28 - 3.4/85=8, 314/2.2=5, 2.5/295=4, 2.5/87=3...(10) HB3 ARG 108 - HZ PHE 47 lone 9 97 - 10 - ~3657=2, 314/2.2=2, ~92=1, ~3654=1 HB3 ARG 108 - HZ PHE 347 lone 9 97 - 10 - ~3657=2, 314/2.2=2, ~92=1, ~3654=1 HB2 ARG 78 - HZ PHE 347 lone 1 100 - 1 - HB2 ARG 78 - HZ PHE 47 lone 1 100 - 1 - QG ARG 124 - HZ PHE 347 lone 1 85 - 1 - QG ARG 124 - HZ PHE 47 lone 1 85 - 1 - ?HB3 LEU 73 - HZ PHE 347 lone 0 35 - 0 - ?HB3 LEU 73 - HZ PHE 47 lone 0 35 - 0 - Peak 290 from c13ar.peaks (2.34, 7.18, 129.20 ppm; 4.03 A): 4 out of 10 assignments used, quality = 0.94: HB VAL 88 + HZ PHE 347 OK 54 85 - 63 - 2.1/294=18, 3.0/88=15, 2.1/293=14, ~316=9...(13) HB VAL 88 + HZ PHE 47 OK 54 85 - 63 - 2.1/294=18, 3.0/88=15, 2.1/293=14, ~316=9...(12) HB2 LEU 87 + HZ PHE 347 OK 49 92 - 53 - 1.8/288=11, 4.4/321=8, 6.1/88=6, ~314=5...(19) HB2 LEU 87 + HZ PHE 47 OK 49 92 - 53 - 1.8/288=11, 4.4/321=8, 6.1/88=6, ~314=5...(19) QG GLU 99 - HZ PHE 347 lone 4 100 - 4 - QG GLU 99 - HZ PHE 47 lone 4 100 - 4 - HG3 GLU 60 - HZ PHE 347 lone 3 96 - 3 - HG3 GLU 60 - HZ PHE 47 lone 3 96 - 3 - HG2 GLU 41 - HZ PHE 347 lone 1 68 - 2 - HG2 GLU 41 - HZ PHE 47 lone 1 68 - 2 - Peak 291 from c13ar.peaks (0.60, 7.18, 129.20 ppm; 4.17 A): 4 out of 6 assignments used, quality = 0.89: QD2 LEU 65 + HZ PHE 347 OK 56 100 - 56 - 319/2.2=15, 2404/3.8=14, 2.1/292=7, ~318=5...(14) QD2 LEU 65 + HZ PHE 47 OK 55 100 - 55 - 319/2.2=15, 2404/3.8=14, 2.1/292=7, ~318=5...(14) HG2 ARG 44 + HZ PHE 347 OK 25 100 - 25 - 319/2.2=5, 303/3.8=3, 4.0/648=3, 3.9/1842=3...(10) HG2 ARG 44 + HZ PHE 47 OK 24 100 - 25 - 319/2.2=5, 303/3.8=3, 4.0/648=3, 3.9/1842=3...(10) ?HB3 LEU 73 - HZ PHE 347 lone 2 83 - 3 - ?HB3 LEU 73 - HZ PHE 47 lone 2 83 - 3 - Peak 292 from c13ar.peaks (0.76, 7.18, 129.20 ppm; 4.03 A): 5 out of 12 assignments used, quality = 0.93: QD1 LEU 65 + HZ PHE 347 OK 50 98 - 51 - 2.1/291=11, 2398/3.8=11, ~319=9, 318/2.2=8...(11) QD1 LEU 65 + HZ PHE 47 OK 49 98 - 50 - 2.1/291=11, 2398/3.8=11, ~319=9, 318/2.2=8...(11) QD1 LEU 87 + HZ PHE 347 OK 40 76 - 53 - 3.1/288=9, 5.0/321=7, 3.1/290=6, 2.1/296=6...(16) QD1 LEU 87 + HZ PHE 47 OK 40 76 - 53 - 3.1/288=9, 5.0/321=7, 3.1/290=6, 2.1/296=6...(16) QD2 LEU 89 + HZ PHE 347 OK 26 71 - 37 - 3.1/295=7, 6.5/294=5, 6.4/88=5, 6.5/293=4...(12) QD2 LEU 89 - HZ PHE 47 OK 26 71 - 36 - 3.1/295=7, 6.5/294=5, 6.4/88=5, 6.5/293=4...(12) QD1 LEU 84 - HZ PHE 347 OK 10 76 - 14 - 2.3/3009=2, 3023=1, 318/2.2=1 QD1 LEU 84 - HZ PHE 47 OK 10 76 - 13 - 2.3/3009=2, 3023=1, 318/2.2=1 ?HB3 LEU 73 - HZ PHE 347 lone 8 96 - 8 - 318/2.2=2, 304/3.8=1 ?HB3 LEU 73 - HZ PHE 47 lone 8 96 - 8 - 318/2.2=2, 304/3.8=1 HG LEU 73 - HZ PHE 347 lone 6 60 - 9 - 2.1/1786=2, ~1926=1, 318/2.2=1 HG LEU 73 - HZ PHE 47 lone 6 60 - 9 - 2.1/1786=2, ~1926=1, 318/2.2=1 Peak 293 from c13ar.peaks (0.93, 7.18, 129.20 ppm; 3.76 A): 2 out of 14 assignments used, quality = 0.71: QG1 VAL 88 + HZ PHE 347 OK 47 76 - 61 - 2.1/294=17, 3.2/88=13, ~316=8, 3.9/321=8...(17) QG1 VAL 88 + HZ PHE 47 OK 46 76 - 61 - 2.1/294=16, 3.2/88=13, ~316=8, 3.9/321=8...(17) QD1 LEU 93 - HZ PHE 347 lone 8 100 - 9 - 3297/3.8=2, 3.9/88=1 QD1 LEU 93 - HZ PHE 47 lone 8 100 - 8 - 3297/3.8=2, 3.9/88=1 ?HB3 LEU 73 - HZ PHE 347 lone 3 100 - 3 - 317/2.2=1 ?HB3 LEU 73 - HZ PHE 47 lone 3 100 - 3 - 317/2.2=1 QD1 LEU 118 - HZ PHE 347 lone 2 100 - 2 - QD2 LEU 118 - HZ PHE 347 lone 2 92 - 2 - QD2 LEU 118 - HZ PHE 47 lone 2 92 - 2 - QD1 LEU 118 - HZ PHE 47 lone 2 100 - 2 - QG1 VAL 77 - HZ PHE 347 lone 2 65 - 3 - 2761/3.8=1 QG1 VAL 77 - HZ PHE 47 lone 2 65 - 3 - 2761/3.8=1 HB3 LEU 96 - HZ PHE 347 lone 1 97 - 1 - HB3 LEU 96 - HZ PHE 47 lone 1 97 - 1 - Peak 294 from c13ar.peaks (1.13, 7.18, 129.20 ppm; 3.73 A): 2 out of 4 assignments used, quality = 0.80: QG2 VAL 88 + HZ PHE 347 OK 56 92 - 60 - 3.2/88=13, 2.1/293=12, 3165/3.8=9, 3.9/321=8...(17) QG2 VAL 88 + HZ PHE 47 OK 55 92 - 60 - 3.2/88=13, 2.1/293=12, 3165/3.8=9, 3.9/321=8...(16) ?HB3 LEU 73 - HZ PHE 347 lone 3 99 - 3 - 316/2.2=1 ?HB3 LEU 73 - HZ PHE 47 lone 3 99 - 3 - Peak 295 from c13ar.peaks (1.31, 7.18, 129.20 ppm; 4.24 A): 4 out of 10 assignments used, quality = 0.60: HB3 LEU 89 + HZ PHE 347 OK 26 68 - 38 - 5.7/294=8, 6.3/88=6, 5.7/293=6, 7.3/321=4...(13) HB3 LEU 89 + HZ PHE 47 OK 26 68 - 38 - 5.7/294=8, 6.3/88=6, 5.7/293=6, 7.3/321=4...(13) HG3 GLN 91 + HZ PHE 347 OK 15 63 - 24 - 4.9/85=8, 2.5/288=6, ~314=4, 4.0/87=3 HG3 GLN 91 + HZ PHE 47 OK 15 63 - 24 - 4.9/85=8, 2.5/288=6, ~314=4, 4.0/87=3 HB3 LEU 62 - HZ PHE 347 lone 5 99 - 5 - ~2310=2 HB3 LEU 62 - HZ PHE 47 lone 5 99 - 5 - ~2310=2 QG2 THR 56 - HZ PHE 347 lone 2 73 - 2 - 1771/2.2=1 QG2 THR 56 - HZ PHE 47 lone 2 73 - 2 - 1771/2.2=1 ?HB3 LEU 73 - HZ PHE 347 lone 1 87 - 1 - ?HB3 LEU 73 - HZ PHE 47 lone 1 87 - 1 - Peak 296 from c13ar.peaks (1.80, 7.18, 129.20 ppm; 3.81 A): 8 out of 24 assignments used, quality = 0.93: HG LEU 87 + HZ PHE 347 OK 45 99 - 45 - 3.0/288=8, 3.0/290=6, 5.4/321=6, 3099=5...(14) HG LEU 87 + HZ PHE 47 OK 44 99 - 45 - 3.0/288=8, 3.0/290=6, 5.4/321=5, 3099=5...(14) HG LEU 86 + HZ PHE 47 OK 32 100 - 32 - 3075=4, 2.1/3077=3, 2.1/3080=3, 2.9/3071=3...(15) HG LEU 86 + HZ PHE 347 OK 32 100 - 32 - 3075=4, 2.1/3077=3, 2.1/3080=3, 2.9/3071=3...(15) HG3 PRO 112 + HZ PHE 347 OK 22 83 - 27 - 1.8/286=16, ~311=4, ~313=2, 3.8/87=2...(6) HG3 PRO 112 + HZ PHE 47 OK 22 83 - 27 - 1.8/286=16, ~311=4, ~313=2, 3.8/87=2...(6) QB ARG 48 + HZ PHE 347 OK 14 85 - 16 - 1994/2.2=4, ~1982=3, 4.2/1346=3, ~1988=3 QB ARG 48 + HZ PHE 47 OK 12 85 - 14 - 1994/2.2=5, 4.2/1346=3, ~1982=3, ~1988=3 HG LEU 84 - HZ PHE 347 lone 6 89 - 7 - 2.5/3009=2, 2.1/3023=1 HG LEU 84 - HZ PHE 47 lone 6 89 - 7 - 2.5/3009=2, 2.1/3023=1 HB ILE 100 - HZ PHE 347 lone 6 95 - 6 - 3495/2.2=1 HB ILE 100 - HZ PHE 47 lone 6 95 - 6 - 3495/2.2=1 HB3 ARG 74 - HZ PHE 347 lone 3 100 - 3 - HB3 ARG 74 - HZ PHE 47 lone 3 100 - 3 - QE MET 83 - HZ PHE 347 lone 2 63 - 3 - QE MET 83 - HZ PHE 47 lone 2 63 - 3 - HB3 GLU 41 - HZ PHE 347 lone 2 99 - 2 - HB3 GLU 41 - HZ PHE 47 lone 2 99 - 2 - HG2 ARG 123 - HZ PHE 47 lone 1 83 - 2 - HG2 ARG 123 - HZ PHE 347 lone 1 83 - 2 - HB3 ARG 124 - HZ PHE 47 lone 1 100 - 1 - HB3 ARG 124 - HZ PHE 347 lone 1 100 - 1 - HB3 GLU 53 - HZ PHE 347 lone 1 97 - 1 - HB3 GLU 53 - HZ PHE 47 lone 1 97 - 1 - Peak 297 from c13ar.peaks (3.28, 7.24, 132.05 ppm; 3.62 A): 2 out of 8 assignments used, quality = 1.00: HB2 PHE 47 + QD PHE 47 OK 99 99 - 100 - 2.4=100 HB2 PHE 47 + QD PHE 347 OK 74 99 - 75 - 1972=10, 1.8/1969=10, 3.0/101=9, 4.0/131=7...(26) QD ARG 46 - QD PHE 47 OK 22 68 - 32 - 7.6=11, 5.5/131=6, 6.9/101=3, 65/2.4=2...(10) QD ARG 46 - QD PHE 347 OK 19 68 - 28 - 5.5/131=5, 6.9/1973=3, 65/2.5=2, 8.1/1972=2...(16) HD2 ARG 108 - QD PHE 47 OK 16 98 - 16 - 3657/2.2=5, 3655/5.0=2, ~3654=2, 65/2.4=1 HD2 ARG 108 - QD PHE 347 OK 15 98 - 15 - 3657/2.2=4, 3655/4.5=3, ~3654=2, 65/2.5=1 HB2 PHE 50 - QD PHE 47 OK 12 81 - 15 - 2026/7.1=2, 65/2.4=1, ~273=1, 309/2.2=1 HB2 PHE 50 - QD PHE 347 OK 12 81 - 15 - 2026/7.8=1, 742/4.5=1, 65/2.5=1, ~273=1...(6) Peak 298 from c13ar.peaks (3.05, 7.24, 132.05 ppm; 3.61 A): 2 out of 8 assignments used, quality = 0.98: HB3 PHE 47 + QD PHE 47 OK 93 93 - 100 - 2.4=100 HB3 PHE 47 + QD PHE 347 OK 70 93 - 75 - 1.8/297=10, 1969=10, 3.0/101=9, 4.0/131=7...(27) HD3 ARG 66 - QD PHE 347 OK 30 97 - 31 - 2.5/307=9, 308/2.2=3, 7.9/2386=2, 4.6/103=2...(12) HD3 ARG 66 - QD PHE 47 OK 30 97 - 31 - 2.5/307=8, 308/2.2=3, 7.9/2386=2, 4.6/103=2...(12) HB3 PHE 92 - QD PHE 347 OK 14 100 - 14 - 308/2.2=2, 1969=1, 675/4.5=1 HB3 PHE 92 - QD PHE 47 OK 14 100 - 14 - 308/2.2=2, 1969=1 HD2 ARG 78 - QD PHE 347 OK 12 93 - 12 - 1.8/299=3, ~1976=3 HD2 ARG 78 - QD PHE 47 OK 11 93 - 12 - 1.8/299=3, ~1976=3 Peak 299 from c13ar.peaks (2.80, 7.24, 132.05 ppm; 4.01 A): 0 out of 8 assignments used, low quality = 0.27: HB2 ASP 120 - QD PHE 347 OK 15 99 - 15 - 310/2.2=8, 4.1/322=2, 4.6/97=2, 310/100=1 HB2 ASP 120 - QD PHE 47 OK 14 99 - 15 - 310/2.2=8, 4.1/322=2, 4.6/97=2, 310/100=1 QB TYR 52 - QD PHE 347 lone 8 93 - 9 - 310/2.2=3, 1976/2.5=3 QB TYR 52 - QD PHE 47 lone 8 93 - 8 - 310/2.2=3, 1976/2.4=2 HD3 ARG 78 - QD PHE 347 poor 7 68 - 10 - 1976/2.5=3, 1.8/298=2 HD3 ARG 78 - QD PHE 47 poor 7 68 - 10 - 1976/2.4=3, 1.8/298=2 HB2 ASP 37 - QD PHE 347 lone 4 99 - 4 - 310/2.2=2 HB2 ASP 37 - QD PHE 47 lone 4 99 - 4 - 310/2.2=2 Peak 300 from c13ar.peaks (2.54, 7.24, 132.05 ppm; 4.22 A): 2 out of 2 assignments used, quality = 0.51: HG2 PRO 112 + QD PHE 347 OK 30 100 - 31 - 286/3.8=13, 311/2.2=6, 3149/3165=3, 3149/3165=3...(6) HG2 PRO 112 + QD PHE 47 OK 30 100 - 30 - 286/3.8=13, 311/2.2=5, 3149/3165=3, 3149/3165=3...(6) Peak 301 from c13ar.peaks (2.17, 7.24, 132.05 ppm; 3.74 A): 4 out of 20 assignments used, quality = 0.85: HB2 LEU 68 + QD PHE 347 OK 56 99 - 56 - 3.1/306=11, 1.8/2523=9, 2519=9, 3.1/2530=8...(19) HB2 LEU 68 + QD PHE 47 OK 55 99 - 55 - 3.1/306=11, 1.8/2523=9, 2519=9, 3.1/2530=8...(19) HB3 GLN 64 + QD PHE 347 OK 14 63 - 22 - 6.0/2386=5, 7.1/2404=3, 7.1/2398=3, 4.6/96=2...(9) HB3 GLN 64 + QD PHE 47 OK 13 63 - 21 - 6.0/2386=5, 7.1/2404=3, 7.1/2398=3, 4.6/96=2...(9) QB GLN 71 - QD PHE 347 poor 8 63 - 12 - 6.0/97=3, 8.2/2547=2, 8.2/2542=2, 8.9/200=1 QB GLN 71 - QD PHE 47 poor 7 63 - 12 - 6.0/97=3, 8.2/2547=2, 8.2/2542=2, 8.9/200=1 HB VAL 77 - QD PHE 347 lone 6 76 - 8 - 2.1/2761=2, ~1734=2, 3.0/101=1 HB VAL 77 - QD PHE 47 lone 6 76 - 8 - 2.1/2761=2, ~1734=2, 3.0/101=1 QG GLU 90 - QD PHE 347 lone 5 60 - 9 - ~3205=2, 8.2/3165=2, 8.2/2761=2, 6.2/102=1 QG GLU 90 - QD PHE 47 lone 5 60 - 9 - 8.2/3165=2, ~3205=2, 8.2/2761=2, 6.2/102=1 HG3 MET 83 - QD PHE 347 lone 3 85 - 4 - HG3 MET 83 - QD PHE 47 lone 3 85 - 4 - QG GLU 53 - QD PHE 347 lone 3 90 - 3 - 6.0/299=1 QG GLU 53 - QD PHE 47 lone 3 90 - 3 - 6.0/299=1 HG3 PRO 58 - QD PHE 347 lone 1 65 - 2 - HG3 PRO 58 - QD PHE 47 lone 1 65 - 2 - HG2 PRO 98 - QD PHE 347 lone 1 85 - 1 - HG2 PRO 98 - QD PHE 47 lone 1 85 - 1 - HG3 GLU 41 - QD PHE 347 lone 0 68 - 1 - HG3 GLU 41 - QD PHE 47 lone 0 68 - 1 - Peak 302 from c13ar.peaks (1.34, 7.24, 132.05 ppm; 4.24 A): 4 out of 10 assignments used, quality = 0.96: HB3 LEU 65 + QD PHE 347 OK 70 97 - 72 - 3.1/2404=16, 3.1/2398=14, 3.0/2386=13, 315/2.2=9...(24) HB3 LEU 65 + QD PHE 47 OK 70 97 - 72 - 3.1/2404=16, 3.1/2398=14, 3.0/2386=13, 315/2.2=9...(24) HB3 LEU 89 + QD PHE 347 OK 32 99 - 32 - 5.7/3165=7, 5.7/2761=5, 315/2.2=5, 2.9/102=4...(8) HB3 LEU 89 + QD PHE 47 OK 32 99 - 32 - 5.7/3165=7, 5.7/2761=5, 315/2.2=5, 2.9/102=4...(8) HB3 LEU 86 - QD PHE 47 OK 25 100 - 25 - 315/2.2=5, 3071/3.8=3, 8.1/3165=3, 8.1/2761=2...(8) HB3 LEU 86 - QD PHE 347 OK 25 100 - 25 - 315/2.2=5, 8.1/3165=3, 3071/3.8=3, 8.1/2761=2...(8) HB3 LEU 62 - QD PHE 347 lone 6 71 - 9 - ~2310=2, 3.0/103=1, 5.8/307=1 HB3 LEU 62 - QD PHE 47 lone 6 71 - 8 - ~2310=2, 3.0/103=1, 5.8/307=1 ?HB3 LEU 73 - QD PHE 347 lone 1 84 - 2 - ?HB3 LEU 73 - QD PHE 47 lone 1 84 - 2 - Peak 303 from c13ar.peaks (0.60, 7.24, 132.05 ppm; 3.54 A): 4 out of 6 assignments used, quality = 0.94: QD2 LEU 65 + QD PHE 347 OK 70 100 - 70 - 2404=21, 2.1/2398=12, 319/2.2=12, 3.7/2386=8...(24) QD2 LEU 65 + QD PHE 47 OK 70 100 - 70 - 2404=21, 2.1/2398=12, 319/2.2=11, 3.7/2386=8...(24) HG2 ARG 44 + QD PHE 347 OK 19 100 - 19 - 3.0/1837=6, 319/2.2=4, 291/3.8=3, ~312=2...(6) HG2 ARG 44 + QD PHE 47 OK 19 100 - 19 - 3.0/1837=6, 319/2.2=4, 291/3.8=3, ~312=2...(6) ?HB3 LEU 73 - QD PHE 347 lone 1 83 - 2 - ?HB3 LEU 73 - QD PHE 47 lone 1 83 - 2 - Peak 304 from c13ar.peaks (0.76, 7.24, 132.05 ppm; 3.95 A): 2 out of 12 assignments used, quality = 0.93: QD1 LEU 65 + QD PHE 347 OK 74 100 - 74 - 2398=19, 2.1/2404=18, 3.7/2386=10, ~319=8...(21) QD1 LEU 65 + QD PHE 47 OK 74 100 - 74 - 2398=19, 2.1/2404=18, 3.7/2386=10, ~319=8...(22) QD1 LEU 87 - QD PHE 347 OK 24 89 - 27 - 6.6/3165=4, 318/2.2=4, ~314=3, 292/3.8=3...(6) QD1 LEU 87 - QD PHE 47 OK 24 89 - 27 - 6.6/3165=4, 318/2.2=4, ~314=3, 292/3.8=3...(6) QD2 LEU 89 - QD PHE 347 OK 21 85 - 25 - 6.5/3165=5, 6.5/2761=3, 3.1/302=3, 4.0/102=3...(7) QD2 LEU 89 - QD PHE 47 OK 21 85 - 25 - 6.5/3165=5, 6.5/2761=3, 3.1/302=3, 4.0/102=3...(7) QD2 LEU 45 - QD PHE 47 OK 19 65 - 28 - 8.1=12, 7.6/131=3, 1954/5.0=3, 8.3/1837=2...(8) QD2 LEU 45 - QD PHE 347 OK 12 65 - 18 - 1954/4.5=3, 7.6/131=3, 8.3/1837=2, 4.0/103=2...(6) ?HB3 LEU 73 - QD PHE 347 lone 10 96 - 10 - 318/2.2=2, 292/3.8=1 ?HB3 LEU 73 - QD PHE 47 lone 9 96 - 10 - 318/2.2=2, 292/3.8=1 QD1 LEU 84 - QD PHE 347 lone 8 89 - 9 - 3023/3.8=1, 318/2.2=1 QD1 LEU 84 - QD PHE 47 lone 8 89 - 9 - 3023/3.8=1, 318/2.2=1 Peak 305 from c13ar.peaks (0.97, 7.24, 132.05 ppm; 3.76 A): 4 out of 8 assignments used, quality = 0.98: QD2 LEU 68 + QD PHE 347 OK 67 100 - 67 - 2.1/306=14, 2530=11, 3.1/301=8, 3.1/2523=8...(23) QD2 LEU 68 + QD PHE 47 OK 67 100 - 67 - 2.1/306=14, 2530=11, 3.1/301=8, 3.1/2523=8...(23) HG LEU 65 + QD PHE 347 OK 62 98 - 63 - 2.1/2404=16, 2.1/2398=14, 4.3/2386=8, ~319=7...(19) HG LEU 65 + QD PHE 47 OK 62 98 - 63 - 2.1/2404=16, 2.1/2398=14, 4.3/2386=8, ~319=7...(19) ?HB3 LEU 73 - QD PHE 347 OK 13 100 - 13 - 317/2.2=2, 679/4.5=1 ?HB3 LEU 73 - QD PHE 47 OK 13 100 - 13 - 317/2.2=2, 668/6.8=1 QG2 VAL 119 - QD PHE 347 OK 11 92 - 12 - 6.6/299=2, 2.1/306=2, 4.3/322=1, ~316=1 QG2 VAL 119 - QD PHE 47 OK 11 92 - 12 - 6.6/299=2, 2.1/306=2, 4.3/322=1, 3978/4.5=1 Peak 306 from c13ar.peaks (1.07, 7.24, 132.05 ppm; 3.75 A): 2 out of 6 assignments used, quality = 0.73: QD1 LEU 68 + QD PHE 347 OK 49 78 - 62 - 2.1/2530=10, 1975/3.7=9, 3.1/301=8, 3.1/2523=8...(22) QD1 LEU 68 + QD PHE 47 OK 48 78 - 62 - 2.1/2530=10, 1975/3.7=9, 3.1/301=8, 3.1/2523=8...(23) ?HB3 LEU 73 - QD PHE 347 lone 6 100 - 6 - 1975/3.7=1 ?HB3 LEU 73 - QD PHE 47 lone 6 100 - 6 - 1975/3.7=1 QG1 VAL 119 - QD PHE 347 lone 5 71 - 8 - 6.6/299=2, 4.3/322=1, 2.1/305=1 QG1 VAL 119 - QD PHE 47 lone 5 71 - 8 - 6.6/299=2, 4.3/322=1, 2.1/305=1 Peak 307 from c13ar.peaks (1.58, 7.24, 132.05 ppm; 3.71 A): 2 out of 12 assignments used, quality = 0.63: QG ARG 66 + QD PHE 347 OK 39 93 - 42 - 6.3/2386=4, 6.7/2404=4, 6.7/2398=4, 1974/3.7=4...(23) QG ARG 66 + QD PHE 47 OK 39 93 - 42 - 6.3/2386=4, 6.7/2404=4, 6.7/2398=4, 1974/3.7=4...(23) HB3 LEU 122 - QD PHE 47 lone 9 99 - 9 - 1974/3.7=3, ~3994=1, 3987/4.5=1, ~92=1 HB3 LEU 122 - QD PHE 347 lone 9 99 - 9 - 1974/3.7=3, 3987/4.5=1, ~3994=1, ~92=1 QB ALA 63 - QD PHE 347 poor 9 63 - 14 - 7.4/2386=3, 7.6/2404=3, 7.6/2398=3, 7.7/302=1...(6) QB ALA 63 - QD PHE 47 poor 9 63 - 14 - 7.4/2386=3, 7.6/2404=3, 7.6/2398=3, 7.7/302=1...(6) HG12 ILE 100 - QD PHE 347 lone 7 100 - 7 - 3492/2.2=1 HG12 ILE 100 - QD PHE 47 lone 7 100 - 7 - 3492/2.2=1 QG ARG 74 - QD PHE 47 lone 4 98 - 4 - QG ARG 74 - QD PHE 347 lone 4 98 - 4 - ?HB3 LEU 73 - QD PHE 347 lone 0 52 - 1 - ?HB3 LEU 73 - QD PHE 47 lone 0 52 - 1 - Peak 308 from c13ar.peaks (3.06, 7.37, 131.27 ppm; 4.44 A): 3 out of 12 assignments used, quality = 0.95: HB3 PHE 47 + QE PHE 47 OK 83 83 - 100 - 4.4=100 HB3 PHE 47 + QE PHE 347 OK 55 83 - 67 - 2.4/100=14, 298/2.2=11, 1.8/309=11, ~1972=10...(17) HD3 ARG 66 + QE PHE 347 OK 33 89 - 37 - ~307=7, 298/2.2=5, 2.5/2432=3, 8.4/319=3...(16) HD3 ARG 66 - QE PHE 47 OK 32 89 - 36 - ~307=7, 298/2.2=5, 2.5/2432=3, 3.3/2437=3...(16) HB3 PHE 92 - QE PHE 347 OK 29 100 - 29 - 4.0/425=4, 4.4/441=4, 6.2/314=3, ~285=3...(9) HB3 PHE 92 - QE PHE 47 OK 29 100 - 29 - 4.0/425=4, 4.4/441=4, 6.2/314=3, ~285=3...(9) HD2 ARG 78 - QE PHE 347 OK 11 99 - 11 - ~299=3, 298/2.2=2 HD2 ARG 78 - QE PHE 47 OK 11 99 - 11 - ~299=3, 298/2.2=2 HB2 CYS 49 - QE PHE 47 poor 8 68 - 11 - 6.1/1994=4, 6.9/1988=2, 7.7/1982=2 HB2 CYS 49 - QE PHE 347 poor 7 68 - 11 - 6.1/1994=4, 6.9/1988=2, 7.7/1982=2 HE2 LYS 80 - QE PHE 347 lone 2 68 - 3 - HE2 LYS 80 - QE PHE 47 lone 2 68 - 3 - Peak 309 from c13ar.peaks (3.29, 7.37, 131.27 ppm; 4.40 A): 2 out of 6 assignments used, quality = 0.97: HB2 PHE 47 + QE PHE 47 OK 92 93 - 99 - 4.4=98, ~101=10, 674/6.5=7, 6.3/1994=4...(9) HB2 PHE 47 + QE PHE 347 OK 60 93 - 65 - 2.4/100=14, 1972/2.2=13, ~1969=9, ~1973=8...(16) HD2 ARG 108 - QE PHE 47 OK 23 90 - 25 - 3657=8, 1.8/3654=4, 297/2.2=3, 5.4/92=2...(8) HD2 ARG 108 - QE PHE 347 OK 22 90 - 24 - 3657=8, 1.8/3654=3, 297/2.2=2, 5.4/92=2...(8) HB2 PHE 50 - QE PHE 347 poor 9 63 - 15 - 1.8/312=2, 8.2/1994=2, 297/2.2=2, 65/4.4=1 HB2 PHE 50 - QE PHE 47 poor 9 63 - 15 - 8.2/1994=2, 1.8/312=2, 297/2.2=2 Peak 310 from c13ar.peaks (2.81, 7.37, 131.27 ppm; 4.49 A): 0 out of 6 assignments used, low quality = 0.26: HB2 ASP 120 - QE PHE 347 OK 14 99 - 14 - 299/2.2=8, 4.6/98=1, 299/100=1 HB2 ASP 120 - QE PHE 47 OK 14 99 - 14 - 299/2.2=8, 4.6/98=1 QB TYR 52 - QE PHE 347 lone 6 65 - 9 - 299/2.2=4, 1976/4.4=1 QB TYR 52 - QE PHE 47 lone 5 65 - 8 - 299/2.2=4, 1976/4.4=1 HB2 ASP 37 - QE PHE 347 lone 4 85 - 5 - 299/2.2=2 HB2 ASP 37 - QE PHE 47 lone 4 85 - 4 - 299/2.2=2 Peak 311 from c13ar.peaks (2.52, 7.37, 131.27 ppm; 3.93 A): 4 out of 6 assignments used, quality = 0.85: HB3 CYS 69 + QE PHE 347 OK 43 93 - 46 - 1.8/312=9, 2542/2.2=8, ~2547=7, 4.0/91=6...(12) HB3 CYS 69 + QE PHE 47 OK 42 93 - 46 - 1.8/312=9, 2542/2.2=8, ~2547=7, 4.0/91=6...(12) HG2 PRO 112 + QE PHE 347 OK 32 93 - 34 - 286/2.2=11, 300/2.2=11, 2.3/313=4, 3149/316=2...(8) HG2 PRO 112 + QE PHE 47 OK 31 93 - 34 - 286/2.2=11, 300/2.2=11, 2.3/313=4, 3149/316=2...(8) HG2 GLN 59 - QE PHE 347 lone 3 83 - 4 - HG2 GLN 59 - QE PHE 47 lone 3 83 - 4 - Peak 312 from c13ar.peaks (2.60, 7.37, 131.27 ppm; 4.04 A): 6 out of 10 assignments used, quality = 0.89: HB2 CYS 69 + QE PHE 347 OK 50 100 - 50 - 1.8/311=11, 2547/2.2=10, ~2542=7, 4.0/91=7...(13) HB2 CYS 69 + QE PHE 47 OK 49 100 - 49 - 1.8/311=11, 2547/2.2=9, ~2542=7, 4.0/91=7...(13) HD3 ARG 44 + QE PHE 347 OK 28 98 - 29 - ~1837=7, 3.0/319=4, 1833=3, 1.8/1838=3...(9) HD3 ARG 44 + QE PHE 47 OK 28 98 - 28 - ~1837=7, 3.0/319=4, 1833=3, 1.8/1838=3...(9) HB3 PHE 50 + QE PHE 347 OK 11 92 - 12 - 8.2/1994=2, 1.8/309=1, ~297=1, 2370/319=1 HB3 PHE 50 + QE PHE 47 OK 11 92 - 12 - 8.2/1994=2, 1.8/309=1, ~297=1, 2370/319=1 HB2 PRO 97 - QE PHE 347 lone 6 89 - 7 - HB2 PRO 97 - QE PHE 47 lone 6 89 - 7 - HG2 MET 83 - QE PHE 347 lone 5 100 - 5 - HG2 MET 83 - QE PHE 47 lone 5 100 - 5 - Peak 313 from c13ar.peaks (1.91, 7.37, 131.27 ppm; 3.82 A): 10 out of 26 assignments used, quality = 0.89: HB3 PRO 112 + QE PHE 347 OK 29 100 - 29 - ~286=9, ~300=9, 2.3/311=7, ~296=2 HB3 PRO 112 + QE PHE 47 OK 29 100 - 29 - ~300=9, ~286=9, 2.3/311=6, ~296=2 QB ARG 46 + QE PHE 47 OK 27 95 - 29 - 7.6=13, 6.3/309=4, 664/9.0=3, 677/6.5=2...(8) QB ARG 46 + QE PHE 347 OK 24 95 - 26 - 5.9/100=4, 6.3/309=3, 3566=2, 664/8.9=2...(12) HB3 ARG 103 + QE PHE 347 OK 15 100 - 15 - 3566=2, 1.8/3568=2, 4.3/98=1, 3.0/3562=1 HB3 ARG 103 + QE PHE 47 OK 14 100 - 14 - 3566=2, 1.8/3568=2, 4.3/98=1, 3.0/3562=1 QB ALA 61 + QE PHE 347 OK 14 87 - 16 - 1668=5, 2.1/92=2, 6.0/2310=1 QB ALA 61 + QE PHE 47 OK 14 87 - 16 - 1668=5, 2.1/92=2, 6.0/2310=1 HB2 LEU 93 + QE PHE 347 OK 13 85 - 15 - 4.0/441=3, 2.9/95=2, ~3297=2, 6.7/425=2 HB2 LEU 93 + QE PHE 47 OK 13 85 - 15 - 4.0/441=3, 2.9/95=2, ~3297=2, 6.7/425=2 HG LEU 122 - QE PHE 47 lone 7 76 - 9 - 2.1/3994=3, 4.3/92=1, ~307=1 HB2 ARG 74 - QE PHE 347 lone 6 97 - 7 - HB2 ARG 74 - QE PHE 47 lone 6 97 - 6 - HG LEU 122 - QE PHE 347 lone 6 76 - 8 - 2.1/3994=2, 4.3/92=1, ~307=1 HB3 GLU 113 - QE PHE 347 lone 5 99 - 5 - 7.3/311=1 HB3 GLU 113 - QE PHE 47 lone 5 99 - 5 - 7.3/311=1 HB3 PRO 109 - QE PHE 47 lone 3 71 - 4 - 6.0/92=1 HB3 PRO 109 - QE PHE 347 lone 3 71 - 4 - 6.0/92=1 HG LEU 118 - QE PHE 347 lone 3 76 - 3 - HG LEU 118 - QE PHE 47 lone 3 76 - 3 - HB2 ARG 124 - QE PHE 47 lone 2 93 - 2 - HB2 ARG 124 - QE PHE 347 lone 2 93 - 2 - HB3 GLU 125 - QE PHE 47 lone 1 73 - 1 - HB3 GLU 125 - QE PHE 347 lone 1 73 - 1 - HB3 GLU 81 - QE PHE 347 lone 1 63 - 1 - HB3 GLU 81 - QE PHE 47 lone 1 63 - 1 - Peak 314 from c13ar.peaks (1.69, 7.37, 131.27 ppm; 3.84 A): 6 out of 14 assignments used, quality = 0.87: HB3 LEU 87 + QE PHE 347 OK 39 100 - 39 - 288/2.2=9, ~290=5, 6.1/95=5, 6.9/316=3...(14) HB3 LEU 87 + QE PHE 47 OK 39 100 - 39 - 288/2.2=9, ~290=5, 6.1/95=5, 6.9/316=3...(14) QB GLN 91 + QE PHE 347 OK 35 100 - 35 - ~85=5, 288/2.2=5, ~1150=4, 4.0/425=3...(15) QB GLN 91 + QE PHE 47 OK 35 100 - 35 - ~85=5, 288/2.2=5, ~1150=4, 4.0/425=3...(15) HB3 ARG 108 + QE PHE 47 OK 11 73 - 15 - 3.5/3657=4, 3.0/92=3, 3.5/3654=2, 288/2.2=2 HB3 ARG 108 + QE PHE 347 OK 11 73 - 15 - 3.5/3657=4, 3.0/92=3, 3.5/3654=2, 288/2.2=2 HB3 MET 83 - QE PHE 347 lone 3 78 - 3 - HB3 MET 83 - QE PHE 47 lone 3 78 - 3 - HB2 ARG 78 - QE PHE 347 lone 2 89 - 2 - QG ARG 124 - QE PHE 47 lone 2 99 - 2 - HB2 ARG 78 - QE PHE 47 lone 2 89 - 2 - QG ARG 124 - QE PHE 347 lone 2 99 - 2 - ?HB3 LEU 73 - QE PHE 347 lone 0 36 - 0 - ?HB3 LEU 73 - QE PHE 47 lone 0 36 - 0 - Peak 315 from c13ar.peaks (1.34, 7.37, 131.27 ppm; 3.97 A): 4 out of 10 assignments used, quality = 0.95: HB3 LEU 65 + QE PHE 347 OK 66 97 - 67 - 3.1/319=11, 302/2.2=8, ~2404=8, ~2398=7...(19) HB3 LEU 65 + QE PHE 47 OK 65 97 - 67 - 3.1/319=11, 302/2.2=8, ~2404=8, ~2398=7...(18) HB3 LEU 86 + QE PHE 47 OK 37 100 - 37 - 3071/2.2=4, 302/2.2=3, 6.0/314=3, 3072=3...(18) HB3 LEU 86 + QE PHE 347 OK 37 100 - 37 - 3071/2.2=4, 302/2.2=3, 6.0/314=3, 3072=3...(18) HB3 LEU 89 - QE PHE 347 OK 36 99 - 36 - 5.7/316=6, 6.3/95=5, 2.9/93=4, 302/2.2=4...(14) HB3 LEU 89 - QE PHE 47 OK 35 99 - 36 - 5.7/316=6, 6.3/95=5, 2.9/93=4, 302/2.2=4...(14) HB3 LEU 62 - QE PHE 347 lone 6 71 - 9 - 3.1/2310=2, 5.8/1668=2 HB3 LEU 62 - QE PHE 47 lone 6 71 - 9 - 3.1/2310=2, 5.8/1668=2 ?HB3 LEU 73 - QE PHE 347 lone 1 84 - 2 - ?HB3 LEU 73 - QE PHE 47 lone 1 84 - 1 - Peak 316 from c13ar.peaks (1.10, 7.37, 131.27 ppm; 3.88 A): 2 out of 6 assignments used, quality = 0.87: QG2 VAL 88 + QE PHE 347 OK 64 97 - 66 - 3165/2.2=15, 3.2/95=11, 294/2.2=8, 3164=8...(19) QG2 VAL 88 + QE PHE 47 OK 64 97 - 66 - 3165/2.2=15, 3.2/95=11, 294/2.2=8, 3164=8...(19) QG1 VAL 119 - QE PHE 47 lone 9 99 - 9 - 6.6/310=3 QG1 VAL 119 - QE PHE 347 lone 9 99 - 9 - 6.6/310=3 ?HB3 LEU 73 - QE PHE 347 lone 6 99 - 6 - ?HB3 LEU 73 - QE PHE 47 lone 6 99 - 6 - Peak 317 from c13ar.peaks (0.95, 7.37, 131.27 ppm; 3.76 A): 4 out of 12 assignments used, quality = 0.95: QD2 LEU 68 + QE PHE 347 OK 55 95 - 58 - 2530/2.2=9, ~306=8, 2531=5, ~2523=5...(22) QD2 LEU 68 + QE PHE 47 OK 54 95 - 58 - 2530/2.2=9, ~306=8, 2531=5, ~2523=5...(20) HG LEU 65 + QE PHE 347 OK 49 78 - 63 - 2.1/319=13, ~2404=10, ~2398=9, ~303=8...(15) HG LEU 65 + QE PHE 47 OK 49 78 - 62 - 2.1/319=13, ~2404=10, ~2398=9, ~303=8...(15) ?HB3 LEU 73 - QE PHE 347 OK 13 100 - 13 - 305/2.2=2 ?HB3 LEU 73 - QE PHE 47 OK 13 100 - 13 - 305/2.2=2 QD1 LEU 93 - QE PHE 347 OK 12 81 - 15 - 4.7/441=2, 3297/2.2=2, 3.1/313=1, 3.9/95=1...(6) QD1 LEU 93 - QE PHE 47 OK 12 81 - 15 - 4.7/441=2, 3297/2.2=2, 3.1/313=1, 3.9/95=1...(6) QG2 VAL 119 - QE PHE 47 lone 6 63 - 10 - 6.6/310=3, 2.1/316=2, 305/2.2=1 QG2 VAL 119 - QE PHE 347 lone 6 63 - 10 - 6.6/310=3, 2.1/316=2, 305/2.2=1 QD1 LEU 118 - QE PHE 347 lone 3 73 - 5 - QD1 LEU 118 - QE PHE 47 lone 3 73 - 5 - Peak 318 from c13ar.peaks (0.76, 7.37, 131.27 ppm; 3.85 A): 4 out of 12 assignments used, quality = 0.96: QD1 LEU 65 + QE PHE 347 OK 69 98 - 70 - 2398/2.2=14, 2.1/319=14, ~2404=10, ~303=9...(17) QD1 LEU 65 + QE PHE 47 OK 68 98 - 70 - 2398/2.2=14, 2.1/319=13, ~2404=10, ~303=9...(17) QD1 LEU 87 + QE PHE 347 OK 35 76 - 46 - 3.1/314=6, 292/2.2=5, 6.2/95=4, ~288=4...(15) QD1 LEU 87 + QE PHE 47 OK 35 76 - 46 - 3.1/314=6, 292/2.2=5, 6.2/95=4, ~288=4...(15) QD2 LEU 89 - QE PHE 347 OK 24 71 - 34 - 6.4/95=4, 6.5/316=4, ~295=4, 3.1/315=3...(13) QD2 LEU 89 - QE PHE 47 OK 24 71 - 34 - 6.4/95=4, 6.5/316=4, ~295=4, 3.1/315=3...(12) ?HB3 LEU 73 - QE PHE 347 OK 11 96 - 12 - 304/2.2=1, 292/2.2=1 ?HB3 LEU 73 - QE PHE 47 OK 11 96 - 11 - 304/2.2=1, 292/2.2=1 QD1 LEU 84 - QE PHE 347 poor 9 76 - 12 - 3023/2.2=1, ~3009=1 QD1 LEU 84 - QE PHE 47 poor 9 76 - 12 - 3023/2.2=1, ~3009=1 HG LEU 73 - QE PHE 347 poor 9 60 - 14 - 2.1/1926=2, 3.0/317=1, 2.1/1787=1, ~1786=1 HG LEU 73 - QE PHE 47 poor 8 60 - 14 - 2.1/1926=2, 3.0/317=1, 2.1/1787=1, ~1786=1 Peak 319 from c13ar.peaks (0.60, 7.37, 131.27 ppm; 3.64 A): 4 out of 6 assignments used, quality = 0.94: QD2 LEU 65 + QE PHE 347 OK 67 100 - 67 - 2404/2.2=16, 2405=10, 291/2.2=9, ~2398=8...(18) QD2 LEU 65 + QE PHE 47 OK 67 100 - 67 - 2404/2.2=15, 2405=10, 291/2.2=9, ~2398=8...(18) HG2 ARG 44 + QE PHE 347 OK 24 100 - 24 - ~1837=5, 291/2.2=4, 303/2.2=4, 3.0/312=3...(7) HG2 ARG 44 + QE PHE 47 OK 24 100 - 24 - ~1837=4, 291/2.2=4, 303/2.2=4, 3.0/312=3...(7) ?HB3 LEU 73 - QE PHE 347 lone 2 83 - 2 - ?HB3 LEU 73 - QE PHE 47 lone 2 83 - 2 - Peak 320 from c13ar.peaks (7.72, 7.04, 120.66 ppm; 4.38 A): 6 out of 8 assignments used, quality = 0.93: H HIS 51 + HD2 HIS 51 OK 69 100 - 70 - 5.8=43, 782/4.0=17, 784/4.0=12, 3.6/69=6...(12) H HIS 51 + HD2 HIS 351 OK 59 100 - 59 - 782/3.9=13, 784/3.9=10, 144/4.6=10, 142=9...(19) H ALA 63 + HD2 HIS 351 OK 18 99 - 18 - 2057/3.9=2, 2055/3.9=2, 4.6/187=1, 4.8/2302=1...(7) H ALA 63 + HD2 HIS 51 OK 17 99 - 17 - 2057/4.0=2, 2055/4.0=1, 4.8/2302=1, 4.6/187=1...(7) H THR 56 + HD2 HIS 351 OK 12 100 - 12 - 3.0/67=2, 2057/3.9=2, 2055/3.9=1, 148/6.2=1...(7) H THR 56 + HD2 HIS 51 OK 11 100 - 12 - 3.0/67=2, 63/8.1=1, 2057/4.0=1, 148/6.1=1...(7) H GLU 90 - HD2 HIS 351 lone 2 65 - 3 - H GLU 90 - HD2 HIS 51 lone 2 65 - 3 - Peak 321 from c13ar.peaks (8.95, 7.18, 129.20 ppm; 4.52 A): 4 out of 4 assignments used, quality = 0.93: H VAL 88 + HZ PHE 347 OK 70 99 - 71 - 3.0/88=18, 3.9/294=15, 3.9/293=11, ~95=9...(19) H VAL 88 + HZ PHE 47 OK 70 99 - 71 - 3.0/88=18, 3.9/294=15, 3.9/293=11, ~95=9...(20) H GLU 113 + HZ PHE 347 OK 13 73 - 18 - 5.0/286=11, 3.6/87=3, 5.0/296=2 H GLU 113 + HZ PHE 47 OK 13 73 - 17 - 5.0/286=11, 3.6/87=3, 5.0/296=2 Peak 322 from c13ar.peaks (8.39, 7.24, 132.05 ppm; 4.71 A): 2 out of 6 assignments used, quality = 0.95: H ARG 48 + QD PHE 47 OK 83 87 - 95 - 5.0=85, 3.6/101=17, 743/2.4=14, 4.6/131=13...(18) H ARG 48 + QD PHE 347 OK 71 87 - 81 - 137=17, 3.6/1973=13, 136/4.5=10, 2.9/1998=10...(21) H ASP 120 - QD PHE 347 OK 19 100 - 19 - 4.1/299=7, 4.7/97=2, 132/4.5=2, 4.3/306=1 H ASP 120 - QD PHE 47 OK 19 100 - 19 - 4.1/299=7, 4.7/97=2, 132/4.5=2, 4.3/306=1 H ALA 55 - QD PHE 347 lone 5 95 - 5 - ~1706=2 H ALA 55 - QD PHE 47 lone 4 95 - 5 - ~1706=2 Peak 323 from c13ar.peaks (7.10, 7.40, 125.83 ppm; 3.01 A): 1 out of 4 assignments used, quality = 1.00: HZ3 TRP 72 + HH2 TRP 72 OK 100 100 - 100 - 2.4=100 HE3 TRP 72 - HH2 TRP 72 OK 45 97 - 46 - 4.3=35, 119/2.5=6, ~119=3, 122/7.3=2...(6) HZ3 TRP 72 - HH2 TRP 372 OK 25 100 - 25 - 324=8, 2.5/325=3, 119/2.5=3, ~324=2...(10) HE3 TRP 72 - HH2 TRP 372 OK 21 97 - 21 - 2.5/324=5, 325=5, 119/2.5=4, 5.3/135=2...(8) Peak 324 from c13ar.peaks (7.40, 7.10, 120.66 ppm; 3.22 A): 1 out of 4 assignments used, quality = 1.00: HH2 TRP 72 + HZ3 TRP 72 OK 100 100 - 100 - 2.4=100 HH2 TRP 72 - HZ3 TRP 372 OK 26 100 - 26 - 323=7, 325/2.5=4, 2.5/119=3, ~119=2...(10) H GLU 67 - HZ3 TRP 72 lone 3 96 - 3 - H GLU 67 - HZ3 TRP 372 lone 3 96 - 3 - Peak 325 from c13ar.peaks (7.39, 7.11, 120.14 ppm; 3.50 A): 4 out of 10 assignments used, quality = 0.88: HH2 TRP 72 + HE3 TRP 72 OK 64 97 - 67 - 4.3=55, 2.5/119=9, ~119=5, 7.3/122=3...(8) HZ2 TRP 72 + HE3 TRP 72 OK 41 78 - 53 - 5.0=34, 2.5/323=8, 119/2.5=8, 6.5/122=4...(6) HH2 TRP 72 + HE3 TRP 372 OK 28 97 - 29 - 324/2.5=6, 2.5/119=5, 323=5, 135/5.3=3...(9) HZ2 TRP 72 + HE3 TRP 372 OK 24 78 - 31 - 119=6, 2.5/323=4, 119/2.5=3, ~324=3...(12) H GLU 67 - HE3 TRP 72 lone 6 100 - 6 - 955/8.0=1 H GLU 67 - HE3 TRP 372 lone 5 100 - 5 - QE PHE 47 - HE3 TRP 372 lone 4 87 - 4 - QE PHE 47 - HE3 TRP 72 lone 4 87 - 4 - H ILE 100 - HE3 TRP 372 lone 2 71 - 3 - H ILE 100 - HE3 TRP 72 lone 2 71 - 2 - Average quality of peak assignments : 0.890 Average number of used assignments : 3.374 Average rank of reference assignment: 1.013 Peaks with increased upper limit : 0 Peaks with decreased upper limit : 0 Peaks: selected : 5087 with assignment : 4925 without assignment : 162 with diagonal assignment : 500 Cross peaks: with off-diagonal assignment : 4425 with unique assignment : 129 with short-range assignment |i-j|<=1: 2908 with medium-range assignment 1<|i-j|<5 : 837 with long-range assignment |i-j|>=5: 680 Comparison with reference assignment: Cross peaks with reference assignment : 634 with identical reference assignment : 56 with compatible reference assignment : 634 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 3791